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 -141:sc= -0.819 USER MOD Set 1.2: A 50 THR OG1 : rot 170:sc= -0.0205 USER MOD Set 2.1: A 16 TYR OH : rot 48:sc= 0.425 USER MOD Set 2.2: A 17 SER OG : rot 53:sc= 0.751 USER MOD Set 2.3: A 19 HIS :FLIP no HE2:sc= -2.87! C(o=-4.2!,f=-1.7!) USER MOD Single : A 9 MET CE :methyl -171:sc= -4.89! (180deg=-5.19!) USER MOD Single : A 14 HIS : no HD1:sc= -1.03 X(o=-1,f=-1.5) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.687 K(o=-0.69,f=-5.4!) 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= -6.67! C(o=-6.7!,f=-15!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.283 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 4.984 -4.165 -4.185 1.00 0.00 N ATOM 81 CA MET A 9 4.859 -2.743 -4.482 1.00 0.00 C ATOM 82 C MET A 9 3.516 -2.440 -5.139 1.00 0.00 C ATOM 83 O MET A 9 3.121 -3.100 -6.100 1.00 0.00 O ATOM 84 CB MET A 9 6.000 -2.289 -5.395 1.00 0.00 C ATOM 85 CG MET A 9 7.316 -2.079 -4.665 1.00 0.00 C ATOM 86 SD MET A 9 7.529 -0.383 -4.091 1.00 0.00 S ATOM 87 CE MET A 9 5.872 -0.008 -3.521 1.00 0.00 C ATOM 0 HA MET A 9 4.915 -2.195 -3.541 1.00 0.00 H new ATOM 0 HB2 MET A 9 6.144 -3.032 -6.180 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.714 -1.359 -5.885 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.366 -2.756 -3.812 1.00 0.00 H new ATOM 0 HG3 MET A 9 8.141 -2.340 -5.328 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.800 1.054 -3.285 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.154 -0.255 -4.303 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.653 -0.594 -2.628 1.00 0.00 H new ATOM 97 N PHE A 10 2.817 -1.439 -4.613 1.00 0.00 N ATOM 98 CA PHE A 10 1.517 -1.051 -5.147 1.00 0.00 C ATOM 99 C PHE A 10 1.347 0.465 -5.115 1.00 0.00 C ATOM 100 O PHE A 10 1.404 1.085 -4.052 1.00 0.00 O ATOM 101 CB PHE A 10 0.394 -1.719 -4.351 1.00 0.00 C ATOM 102 CG PHE A 10 0.265 -3.191 -4.618 1.00 0.00 C ATOM 103 CD1 PHE A 10 1.037 -4.106 -3.920 1.00 0.00 C ATOM 104 CD2 PHE A 10 -0.630 -3.661 -5.566 1.00 0.00 C ATOM 105 CE1 PHE A 10 0.920 -5.461 -4.164 1.00 0.00 C ATOM 106 CE2 PHE A 10 -0.752 -5.015 -5.815 1.00 0.00 C ATOM 107 CZ PHE A 10 0.024 -5.916 -5.112 1.00 0.00 C ATOM 0 H PHE A 10 3.129 -0.882 -3.818 1.00 0.00 H new ATOM 0 HA PHE A 10 1.464 -1.383 -6.184 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.572 -1.565 -3.287 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.551 -1.230 -4.590 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.738 -3.756 -3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.240 -2.960 -6.117 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.528 -6.164 -3.614 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.452 -5.368 -6.558 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.070 -6.975 -5.303 1.00 0.00 H new ATOM 117 N VAL A 11 1.138 1.057 -6.286 1.00 0.00 N ATOM 118 CA VAL A 11 0.959 2.500 -6.393 1.00 0.00 C ATOM 119 C VAL A 11 -0.512 2.881 -6.271 1.00 0.00 C ATOM 120 O VAL A 11 -1.394 2.025 -6.336 1.00 0.00 O ATOM 121 CB VAL A 11 1.507 3.036 -7.729 1.00 0.00 C ATOM 122 CG1 VAL A 11 1.619 4.553 -7.690 1.00 0.00 C ATOM 123 CG2 VAL A 11 2.854 2.402 -8.044 1.00 0.00 C ATOM 0 H VAL A 11 1.088 0.559 -7.175 1.00 0.00 H new ATOM 0 HA VAL A 11 1.518 2.950 -5.573 1.00 0.00 H new ATOM 0 HB VAL A 11 0.810 2.767 -8.522 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.008 4.914 -8.642 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.635 4.986 -7.513 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.295 4.847 -6.887 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.227 2.792 -8.991 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.562 2.639 -7.250 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.739 1.321 -8.117 1.00 0.00 H new ATOM 133 N ALA A 12 -0.770 4.173 -6.093 1.00 0.00 N ATOM 134 CA ALA A 12 -2.135 4.669 -5.964 1.00 0.00 C ATOM 135 C ALA A 12 -2.590 5.364 -7.243 1.00 0.00 C ATOM 136 O ALA A 12 -3.648 5.051 -7.789 1.00 0.00 O ATOM 137 CB ALA A 12 -2.242 5.617 -4.779 1.00 0.00 C ATOM 0 H ALA A 12 -0.052 4.895 -6.035 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.791 3.815 -5.793 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.266 5.980 -4.695 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.967 5.090 -3.865 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.569 6.462 -4.927 1.00 0.00 H new ATOM 143 N LEU A 13 -1.784 6.308 -7.716 1.00 0.00 N ATOM 144 CA LEU A 13 -2.104 7.048 -8.932 1.00 0.00 C ATOM 145 C LEU A 13 -3.379 7.867 -8.751 1.00 0.00 C ATOM 146 O LEU A 13 -4.067 8.186 -9.721 1.00 0.00 O ATOM 147 CB LEU A 13 -2.265 6.087 -10.110 1.00 0.00 C ATOM 148 CG LEU A 13 -1.192 5.007 -10.247 1.00 0.00 C ATOM 149 CD1 LEU A 13 -1.581 3.765 -9.459 1.00 0.00 C ATOM 150 CD2 LEU A 13 -0.965 4.662 -11.712 1.00 0.00 C ATOM 0 H LEU A 13 -0.904 6.579 -7.276 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.281 7.732 -9.139 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.235 5.598 -10.024 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.283 6.671 -11.030 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.259 5.395 -9.838 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.805 3.007 -9.568 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.691 4.022 -8.406 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.526 3.375 -9.838 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.198 3.892 -11.790 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.894 4.294 -12.147 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.640 5.553 -12.249 1.00 0.00 H new ATOM 162 N HIS A 14 -3.686 8.206 -7.503 1.00 0.00 N ATOM 163 CA HIS A 14 -4.876 8.991 -7.195 1.00 0.00 C ATOM 164 C HIS A 14 -4.778 9.603 -5.800 1.00 0.00 C ATOM 165 O HIS A 14 -3.933 9.209 -4.996 1.00 0.00 O ATOM 166 CB HIS A 14 -6.128 8.118 -7.294 1.00 0.00 C ATOM 167 CG HIS A 14 -6.681 8.021 -8.683 1.00 0.00 C ATOM 168 ND1 HIS A 14 -6.829 9.112 -9.512 1.00 0.00 N ATOM 169 CD2 HIS A 14 -7.122 6.952 -9.387 1.00 0.00 C ATOM 170 CE1 HIS A 14 -7.338 8.720 -10.666 1.00 0.00 C ATOM 171 NE2 HIS A 14 -7.525 7.413 -10.616 1.00 0.00 N ATOM 0 H HIS A 14 -3.127 7.950 -6.689 1.00 0.00 H new ATOM 0 HA HIS A 14 -4.946 9.799 -7.923 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.892 7.116 -6.935 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.895 8.521 -6.633 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.151 5.928 -9.046 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.563 9.359 -11.507 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.907 6.840 -11.368 1.00 0.00 H new ATOM 180 N THR A 15 -5.647 10.569 -5.521 1.00 0.00 N ATOM 181 CA THR A 15 -5.657 11.236 -4.225 1.00 0.00 C ATOM 182 C THR A 15 -6.908 10.877 -3.431 1.00 0.00 C ATOM 183 O THR A 15 -7.987 11.417 -3.677 1.00 0.00 O ATOM 184 CB THR A 15 -5.584 12.767 -4.381 1.00 0.00 C ATOM 185 OG1 THR A 15 -4.531 13.117 -5.286 1.00 0.00 O ATOM 186 CG2 THR A 15 -5.348 13.437 -3.036 1.00 0.00 C ATOM 0 H THR A 15 -6.353 10.907 -6.175 1.00 0.00 H new ATOM 0 HA THR A 15 -4.776 10.890 -3.685 1.00 0.00 H new ATOM 0 HB THR A 15 -6.536 13.116 -4.780 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.492 14.092 -5.381 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.300 14.518 -3.171 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.166 13.192 -2.359 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.408 13.082 -2.613 1.00 0.00 H new ATOM 194 N TYR A 16 -6.757 9.965 -2.478 1.00 0.00 N ATOM 195 CA TYR A 16 -7.875 9.532 -1.649 1.00 0.00 C ATOM 196 C TYR A 16 -7.749 10.086 -0.233 1.00 0.00 C ATOM 197 O TYR A 16 -6.833 9.726 0.507 1.00 0.00 O ATOM 198 CB TYR A 16 -7.946 8.005 -1.607 1.00 0.00 C ATOM 199 CG TYR A 16 -9.096 7.474 -0.781 1.00 0.00 C ATOM 200 CD1 TYR A 16 -8.954 7.254 0.583 1.00 0.00 C ATOM 201 CD2 TYR A 16 -10.325 7.194 -1.366 1.00 0.00 C ATOM 202 CE1 TYR A 16 -10.002 6.769 1.341 1.00 0.00 C ATOM 203 CE2 TYR A 16 -11.379 6.710 -0.615 1.00 0.00 C ATOM 204 CZ TYR A 16 -11.213 6.499 0.738 1.00 0.00 C ATOM 205 OH TYR A 16 -12.260 6.017 1.489 1.00 0.00 O ATOM 0 H TYR A 16 -5.870 9.511 -2.260 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.793 9.919 -2.091 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.036 7.626 -2.625 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.011 7.617 -1.204 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.008 7.466 1.059 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.459 7.357 -2.425 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.874 6.602 2.400 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.328 6.498 -1.085 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.359 6.560 2.298 1.00 0.00 H new ATOM 215 N SER A 17 -8.677 10.963 0.137 1.00 0.00 N ATOM 216 CA SER A 17 -8.670 11.569 1.463 1.00 0.00 C ATOM 217 C SER A 17 -9.354 10.661 2.480 1.00 0.00 C ATOM 218 O SER A 17 -10.580 10.553 2.506 1.00 0.00 O ATOM 219 CB SER A 17 -9.366 12.931 1.428 1.00 0.00 C ATOM 220 OG SER A 17 -10.663 12.826 0.866 1.00 0.00 O ATOM 0 H SER A 17 -9.443 11.269 -0.463 1.00 0.00 H new ATOM 0 HA SER A 17 -7.632 11.707 1.767 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.435 13.334 2.439 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.769 13.633 0.845 1.00 0.00 H new ATOM 0 HG SER A 17 -11.168 12.131 1.337 1.00 0.00 H new ATOM 226 N ALA A 18 -8.552 10.010 3.317 1.00 0.00 N ATOM 227 CA ALA A 18 -9.080 9.112 4.337 1.00 0.00 C ATOM 228 C ALA A 18 -10.238 9.757 5.090 1.00 0.00 C ATOM 229 O ALA A 18 -10.127 10.884 5.574 1.00 0.00 O ATOM 230 CB ALA A 18 -7.978 8.709 5.305 1.00 0.00 C ATOM 0 H ALA A 18 -7.535 10.088 3.309 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.457 8.218 3.840 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.386 8.038 6.062 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.183 8.200 4.760 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.575 9.599 5.788 1.00 0.00 H new ATOM 236 N HIS A 19 -11.351 9.036 5.184 1.00 0.00 N ATOM 237 CA HIS A 19 -12.531 9.539 5.879 1.00 0.00 C ATOM 238 C HIS A 19 -12.699 8.853 7.231 1.00 0.00 C ATOM 239 O HIS A 19 -13.269 9.424 8.161 1.00 0.00 O ATOM 240 CB HIS A 19 -13.781 9.323 5.026 1.00 0.00 C ATOM 241 CG HIS A 19 -13.609 9.734 3.596 1.00 0.00 C ATOM 242 ND1 HIS A 19 -13.934 9.096 2.447 1.00 0.00 N flip ATOM 243 CD2 HIS A 19 -13.038 10.931 3.220 1.00 0.00 C flip ATOM 244 CE1 HIS A 19 -13.559 9.913 1.408 1.00 0.00 C flip ATOM 245 NE2 HIS A 19 -13.021 11.014 1.902 1.00 0.00 N flip ATOM 0 H HIS A 19 -11.461 8.102 4.788 1.00 0.00 H new ATOM 0 HA HIS A 19 -12.395 10.607 6.048 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -14.058 8.269 5.062 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.608 9.885 5.460 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -14.375 8.180 2.368 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -12.663 11.684 3.898 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -13.684 9.691 0.358 1.00 0.00 H new ATOM 254 N ARG A 20 -12.200 7.625 7.333 1.00 0.00 N ATOM 255 CA ARG A 20 -12.297 6.861 8.570 1.00 0.00 C ATOM 256 C ARG A 20 -10.912 6.593 9.154 1.00 0.00 C ATOM 257 O ARG A 20 -9.895 6.673 8.464 1.00 0.00 O ATOM 258 CB ARG A 20 -13.022 5.537 8.322 1.00 0.00 C ATOM 259 CG ARG A 20 -14.533 5.636 8.455 1.00 0.00 C ATOM 260 CD ARG A 20 -14.980 5.432 9.894 1.00 0.00 C ATOM 261 NE ARG A 20 -16.434 5.365 10.011 1.00 0.00 N ATOM 262 CZ ARG A 20 -17.064 4.799 11.035 1.00 0.00 C ATOM 263 NH1 ARG A 20 -16.370 4.254 12.025 1.00 0.00 N ATOM 264 NH2 ARG A 20 -18.390 4.777 11.070 1.00 0.00 N ATOM 0 H ARG A 20 -11.724 7.138 6.573 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.867 7.451 9.287 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.776 5.180 7.322 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.652 4.792 9.026 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.867 6.612 8.104 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -15.005 4.889 7.817 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.542 4.513 10.283 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.604 6.249 10.510 1.00 0.00 H new ATOM 0 HE ARG A 20 -16.997 5.775 9.266 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.350 4.269 12.002 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -16.856 3.820 12.810 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -18.927 5.195 10.310 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -18.872 4.342 11.857 1.00 0.00 H new ATOM 278 N PRO A 21 -10.871 6.268 10.454 1.00 0.00 N ATOM 279 CA PRO A 21 -9.617 5.981 11.159 1.00 0.00 C ATOM 280 C PRO A 21 -8.987 4.668 10.710 1.00 0.00 C ATOM 281 O PRO A 21 -7.958 4.250 11.240 1.00 0.00 O ATOM 282 CB PRO A 21 -10.047 5.894 12.625 1.00 0.00 C ATOM 283 CG PRO A 21 -11.486 5.511 12.576 1.00 0.00 C ATOM 284 CD PRO A 21 -12.044 6.154 11.337 1.00 0.00 C ATOM 0 HA PRO A 21 -8.858 6.740 10.967 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.459 5.154 13.167 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.908 6.847 13.135 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.600 4.428 12.539 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.012 5.857 13.466 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -12.828 5.545 10.887 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.481 7.129 11.552 1.00 0.00 H new ATOM 292 N GLU A 22 -9.610 4.022 9.729 1.00 0.00 N ATOM 293 CA GLU A 22 -9.108 2.756 9.209 1.00 0.00 C ATOM 294 C GLU A 22 -8.679 2.897 7.752 1.00 0.00 C ATOM 295 O GLU A 22 -7.881 2.106 7.250 1.00 0.00 O ATOM 296 CB GLU A 22 -10.177 1.668 9.334 1.00 0.00 C ATOM 297 CG GLU A 22 -11.345 1.850 8.379 1.00 0.00 C ATOM 298 CD GLU A 22 -12.644 1.299 8.934 1.00 0.00 C ATOM 299 OE1 GLU A 22 -12.803 0.060 8.953 1.00 0.00 O ATOM 300 OE2 GLU A 22 -13.501 2.107 9.349 1.00 0.00 O ATOM 0 H GLU A 22 -10.463 4.355 9.279 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.238 2.470 9.800 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.718 0.696 9.152 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.553 1.656 10.357 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.469 2.911 8.160 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.118 1.354 7.435 1.00 0.00 H new ATOM 307 N GLU A 23 -9.215 3.911 7.079 1.00 0.00 N ATOM 308 CA GLU A 23 -8.889 4.155 5.679 1.00 0.00 C ATOM 309 C GLU A 23 -7.466 4.689 5.537 1.00 0.00 C ATOM 310 O GLU A 23 -6.911 5.264 6.473 1.00 0.00 O ATOM 311 CB GLU A 23 -9.881 5.146 5.066 1.00 0.00 C ATOM 312 CG GLU A 23 -11.232 4.532 4.742 1.00 0.00 C ATOM 313 CD GLU A 23 -12.283 5.575 4.412 1.00 0.00 C ATOM 314 OE1 GLU A 23 -11.909 6.657 3.912 1.00 0.00 O ATOM 315 OE2 GLU A 23 -13.479 5.309 4.653 1.00 0.00 O ATOM 0 H GLU A 23 -9.876 4.576 7.481 1.00 0.00 H new ATOM 0 HA GLU A 23 -8.958 3.207 5.146 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.025 5.977 5.756 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.451 5.560 4.154 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.124 3.851 3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.570 3.937 5.591 1.00 0.00 H new ATOM 322 N LEU A 24 -6.882 4.493 4.360 1.00 0.00 N ATOM 323 CA LEU A 24 -5.524 4.954 4.094 1.00 0.00 C ATOM 324 C LEU A 24 -5.524 6.090 3.076 1.00 0.00 C ATOM 325 O LEU A 24 -6.020 5.936 1.959 1.00 0.00 O ATOM 326 CB LEU A 24 -4.662 3.797 3.584 1.00 0.00 C ATOM 327 CG LEU A 24 -3.173 3.870 3.922 1.00 0.00 C ATOM 328 CD1 LEU A 24 -2.461 2.603 3.474 1.00 0.00 C ATOM 329 CD2 LEU A 24 -2.540 5.095 3.279 1.00 0.00 C ATOM 0 H LEU A 24 -7.328 4.018 3.575 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.104 5.328 5.028 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.061 2.867 3.989 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.766 3.743 2.500 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.069 3.957 5.004 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.402 2.673 3.723 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.897 1.742 3.981 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.573 2.484 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.480 5.131 3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.655 5.038 2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.031 5.995 3.649 1.00 0.00 H new ATOM 341 N ASP A 25 -4.963 7.228 3.467 1.00 0.00 N ATOM 342 CA ASP A 25 -4.895 8.389 2.588 1.00 0.00 C ATOM 343 C ASP A 25 -3.932 8.139 1.431 1.00 0.00 C ATOM 344 O ASP A 25 -2.721 8.035 1.628 1.00 0.00 O ATOM 345 CB ASP A 25 -4.456 9.626 3.374 1.00 0.00 C ATOM 346 CG ASP A 25 -3.320 9.330 4.332 1.00 0.00 C ATOM 347 OD1 ASP A 25 -2.151 9.361 3.894 1.00 0.00 O ATOM 348 OD2 ASP A 25 -3.599 9.067 5.521 1.00 0.00 O ATOM 0 H ASP A 25 -4.548 7.372 4.388 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.890 8.562 2.179 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.146 10.405 2.677 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.306 10.018 3.933 1.00 0.00 H new ATOM 353 N LEU A 26 -4.479 8.042 0.224 1.00 0.00 N ATOM 354 CA LEU A 26 -3.669 7.803 -0.966 1.00 0.00 C ATOM 355 C LEU A 26 -3.197 9.118 -1.577 1.00 0.00 C ATOM 356 O LEU A 26 -3.844 10.153 -1.420 1.00 0.00 O ATOM 357 CB LEU A 26 -4.468 7.005 -1.998 1.00 0.00 C ATOM 358 CG LEU A 26 -5.151 5.737 -1.485 1.00 0.00 C ATOM 359 CD1 LEU A 26 -5.952 5.075 -2.595 1.00 0.00 C ATOM 360 CD2 LEU A 26 -4.122 4.769 -0.918 1.00 0.00 C ATOM 0 H LEU A 26 -5.479 8.125 0.043 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.792 7.227 -0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.231 7.658 -2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.798 6.728 -2.812 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.838 6.016 -0.686 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.431 4.174 -2.211 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.714 5.766 -2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.286 4.810 -3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.626 3.872 -0.558 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.410 4.497 -1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.592 5.244 -0.092 1.00 0.00 H new ATOM 372 N GLN A 27 -2.068 9.068 -2.275 1.00 0.00 N ATOM 373 CA GLN A 27 -1.511 10.256 -2.911 1.00 0.00 C ATOM 374 C GLN A 27 -1.031 9.942 -4.325 1.00 0.00 C ATOM 375 O GLN A 27 -0.057 9.212 -4.514 1.00 0.00 O ATOM 376 CB GLN A 27 -0.354 10.811 -2.079 1.00 0.00 C ATOM 377 CG GLN A 27 -0.780 11.334 -0.717 1.00 0.00 C ATOM 378 CD GLN A 27 0.124 12.438 -0.206 1.00 0.00 C ATOM 379 OE1 GLN A 27 0.975 12.211 0.655 1.00 0.00 O ATOM 380 NE2 GLN A 27 -0.054 13.642 -0.736 1.00 0.00 N ATOM 0 H GLN A 27 -1.521 8.218 -2.415 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.298 11.007 -2.972 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.392 10.028 -1.941 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.128 11.616 -2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.802 11.707 -0.779 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.783 10.512 -0.001 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.771 13.785 -1.447 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.526 14.424 -0.432 1.00 0.00 H new ATOM 389 N LYS A 28 -1.720 10.498 -5.315 1.00 0.00 N ATOM 390 CA LYS A 28 -1.365 10.279 -6.712 1.00 0.00 C ATOM 391 C LYS A 28 0.150 10.250 -6.891 1.00 0.00 C ATOM 392 O LYS A 28 0.810 11.287 -6.844 1.00 0.00 O ATOM 393 CB LYS A 28 -1.972 11.375 -7.592 1.00 0.00 C ATOM 394 CG LYS A 28 -2.234 10.932 -9.021 1.00 0.00 C ATOM 395 CD LYS A 28 -2.160 12.101 -9.989 1.00 0.00 C ATOM 396 CE LYS A 28 -2.628 11.703 -11.381 1.00 0.00 C ATOM 397 NZ LYS A 28 -2.812 12.887 -12.264 1.00 0.00 N ATOM 0 H LYS A 28 -2.528 11.104 -5.176 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.768 9.313 -7.016 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.909 11.710 -7.147 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.300 12.233 -7.604 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.505 10.174 -9.308 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.218 10.467 -9.084 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.775 12.921 -9.618 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.135 12.468 -10.040 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.901 11.026 -11.829 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.568 11.157 -11.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.131 12.574 -13.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.525 13.521 -11.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.909 13.394 -12.357 1.00 0.00 H new ATOM 411 N GLY A 29 0.694 9.055 -7.096 1.00 0.00 N ATOM 412 CA GLY A 29 2.127 8.914 -7.280 1.00 0.00 C ATOM 413 C GLY A 29 2.843 8.547 -5.995 1.00 0.00 C ATOM 414 O GLY A 29 3.927 9.056 -5.715 1.00 0.00 O ATOM 0 H GLY A 29 0.169 8.182 -7.138 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.320 8.148 -8.031 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.535 9.849 -7.665 1.00 0.00 H new ATOM 418 N GLU A 30 2.233 7.664 -5.211 1.00 0.00 N ATOM 419 CA GLU A 30 2.819 7.233 -3.947 1.00 0.00 C ATOM 420 C GLU A 30 2.999 5.717 -3.920 1.00 0.00 C ATOM 421 O GLU A 30 2.142 4.971 -4.389 1.00 0.00 O ATOM 422 CB GLU A 30 1.940 7.674 -2.775 1.00 0.00 C ATOM 423 CG GLU A 30 0.830 6.691 -2.443 1.00 0.00 C ATOM 424 CD GLU A 30 0.107 7.041 -1.157 1.00 0.00 C ATOM 425 OE1 GLU A 30 0.274 8.181 -0.674 1.00 0.00 O ATOM 426 OE2 GLU A 30 -0.625 6.176 -0.633 1.00 0.00 O ATOM 0 H GLU A 30 1.334 7.233 -5.428 1.00 0.00 H new ATOM 0 HA GLU A 30 3.799 7.700 -3.852 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.567 7.813 -1.894 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.498 8.643 -3.008 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.113 6.667 -3.264 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.250 5.689 -2.358 1.00 0.00 H new ATOM 433 N GLY A 31 4.123 5.271 -3.366 1.00 0.00 N ATOM 434 CA GLY A 31 4.396 3.848 -3.288 1.00 0.00 C ATOM 435 C GLY A 31 3.818 3.214 -2.038 1.00 0.00 C ATOM 436 O GLY A 31 4.242 3.524 -0.924 1.00 0.00 O ATOM 0 H GLY A 31 4.848 5.869 -2.970 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.983 3.353 -4.167 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.474 3.686 -3.309 1.00 0.00 H new ATOM 440 N ILE A 32 2.848 2.325 -2.222 1.00 0.00 N ATOM 441 CA ILE A 32 2.211 1.647 -1.100 1.00 0.00 C ATOM 442 C ILE A 32 2.651 0.189 -1.017 1.00 0.00 C ATOM 443 O ILE A 32 2.901 -0.453 -2.037 1.00 0.00 O ATOM 444 CB ILE A 32 0.676 1.703 -1.206 1.00 0.00 C ATOM 445 CG1 ILE A 32 0.201 3.156 -1.275 1.00 0.00 C ATOM 446 CG2 ILE A 32 0.037 0.987 -0.026 1.00 0.00 C ATOM 447 CD1 ILE A 32 -1.128 3.324 -1.978 1.00 0.00 C ATOM 0 H ILE A 32 2.486 2.057 -3.137 1.00 0.00 H new ATOM 0 HA ILE A 32 2.524 2.170 -0.197 1.00 0.00 H new ATOM 0 HB ILE A 32 0.371 1.196 -2.122 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.120 3.552 -0.263 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.954 3.752 -1.791 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.048 1.035 -0.115 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.354 -0.056 -0.018 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.346 1.468 0.902 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.403 4.379 -1.990 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.047 2.959 -3.002 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.893 2.756 -1.450 1.00 0.00 H new ATOM 459 N ARG A 33 2.741 -0.328 0.204 1.00 0.00 N ATOM 460 CA ARG A 33 3.150 -1.710 0.420 1.00 0.00 C ATOM 461 C ARG A 33 1.997 -2.536 0.984 1.00 0.00 C ATOM 462 O ARG A 33 1.644 -2.409 2.157 1.00 0.00 O ATOM 463 CB ARG A 33 4.346 -1.768 1.372 1.00 0.00 C ATOM 464 CG ARG A 33 5.245 -2.973 1.147 1.00 0.00 C ATOM 465 CD ARG A 33 6.244 -3.142 2.282 1.00 0.00 C ATOM 466 NE ARG A 33 7.292 -4.103 1.949 1.00 0.00 N ATOM 467 CZ ARG A 33 8.099 -4.651 2.851 1.00 0.00 C ATOM 468 NH1 ARG A 33 7.977 -4.337 4.133 1.00 0.00 N ATOM 469 NH2 ARG A 33 9.030 -5.518 2.470 1.00 0.00 N ATOM 0 H ARG A 33 2.536 0.190 1.059 1.00 0.00 H new ATOM 0 HA ARG A 33 3.440 -2.131 -0.543 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.936 -0.859 1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.982 -1.784 2.399 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.635 -3.872 1.061 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.780 -2.859 0.204 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.696 -2.178 2.513 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.721 -3.472 3.179 1.00 0.00 H new ATOM 0 HE ARG A 33 7.411 -4.368 0.971 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.262 -3.673 4.430 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.598 -4.760 4.823 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.126 -5.763 1.485 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.649 -5.938 3.163 1.00 0.00 H new ATOM 483 N VAL A 34 1.414 -3.382 0.141 1.00 0.00 N ATOM 484 CA VAL A 34 0.301 -4.229 0.555 1.00 0.00 C ATOM 485 C VAL A 34 0.748 -5.254 1.592 1.00 0.00 C ATOM 486 O VAL A 34 1.632 -6.071 1.333 1.00 0.00 O ATOM 487 CB VAL A 34 -0.320 -4.967 -0.646 1.00 0.00 C ATOM 488 CG1 VAL A 34 -1.159 -6.144 -0.173 1.00 0.00 C ATOM 489 CG2 VAL A 34 -1.153 -4.010 -1.485 1.00 0.00 C ATOM 0 H VAL A 34 1.694 -3.499 -0.833 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.450 -3.573 0.996 1.00 0.00 H new ATOM 0 HB VAL A 34 0.486 -5.354 -1.270 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.590 -6.653 -1.035 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.530 -6.839 0.382 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.960 -5.784 0.473 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.584 -4.548 -2.329 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.953 -3.592 -0.874 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.519 -3.204 -1.854 1.00 0.00 H new ATOM 499 N LEU A 35 0.130 -5.206 2.767 1.00 0.00 N ATOM 500 CA LEU A 35 0.462 -6.131 3.845 1.00 0.00 C ATOM 501 C LEU A 35 -0.603 -7.214 3.980 1.00 0.00 C ATOM 502 O LEU A 35 -0.361 -8.380 3.669 1.00 0.00 O ATOM 503 CB LEU A 35 0.607 -5.374 5.167 1.00 0.00 C ATOM 504 CG LEU A 35 1.195 -3.966 5.073 1.00 0.00 C ATOM 505 CD1 LEU A 35 0.639 -3.080 6.177 1.00 0.00 C ATOM 506 CD2 LEU A 35 2.715 -4.017 5.142 1.00 0.00 C ATOM 0 H LEU A 35 -0.604 -4.536 2.998 1.00 0.00 H new ATOM 0 HA LEU A 35 1.411 -6.609 3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.376 -5.305 5.633 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.235 -5.965 5.834 1.00 0.00 H new ATOM 0 HG LEU A 35 0.909 -3.537 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.069 -2.082 6.094 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.445 -3.017 6.082 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.894 -3.505 7.148 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.116 -3.006 5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.021 -4.466 6.087 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.097 -4.616 4.315 1.00 0.00 H new ATOM 518 N GLY A 36 -1.784 -6.821 4.446 1.00 0.00 N ATOM 519 CA GLY A 36 -2.870 -7.770 4.612 1.00 0.00 C ATOM 520 C GLY A 36 -3.931 -7.631 3.539 1.00 0.00 C ATOM 521 O GLY A 36 -3.877 -6.717 2.716 1.00 0.00 O ATOM 0 H GLY A 36 -2.009 -5.862 4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.469 -8.783 4.593 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.327 -7.627 5.591 1.00 0.00 H new ATOM 525 N LYS A 37 -4.899 -8.541 3.545 1.00 0.00 N ATOM 526 CA LYS A 37 -5.978 -8.518 2.565 1.00 0.00 C ATOM 527 C LYS A 37 -7.336 -8.425 3.254 1.00 0.00 C ATOM 528 O LYS A 37 -7.811 -9.394 3.846 1.00 0.00 O ATOM 529 CB LYS A 37 -5.925 -9.770 1.687 1.00 0.00 C ATOM 530 CG LYS A 37 -6.588 -9.591 0.332 1.00 0.00 C ATOM 531 CD LYS A 37 -6.763 -10.921 -0.383 1.00 0.00 C ATOM 532 CE LYS A 37 -8.098 -11.565 -0.042 1.00 0.00 C ATOM 533 NZ LYS A 37 -8.078 -13.036 -0.268 1.00 0.00 N ATOM 0 H LYS A 37 -4.958 -9.305 4.219 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.846 -7.636 1.938 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.884 -10.055 1.538 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.409 -10.593 2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.560 -9.116 0.462 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.986 -8.922 -0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.696 -10.768 -1.460 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.952 -11.594 -0.106 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.344 -11.361 1.000 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.884 -11.115 -0.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.006 -13.437 -0.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.869 -13.231 -1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.346 -13.469 0.330 1.00 0.00 H new ATOM 547 N TYR A 38 -7.957 -7.253 3.170 1.00 0.00 N ATOM 548 CA TYR A 38 -9.261 -7.034 3.786 1.00 0.00 C ATOM 549 C TYR A 38 -10.310 -7.965 3.187 1.00 0.00 C ATOM 550 O TYR A 38 -10.858 -8.825 3.875 1.00 0.00 O ATOM 551 CB TYR A 38 -9.694 -5.578 3.608 1.00 0.00 C ATOM 552 CG TYR A 38 -10.703 -5.116 4.635 1.00 0.00 C ATOM 553 CD1 TYR A 38 -10.356 -5.002 5.976 1.00 0.00 C ATOM 554 CD2 TYR A 38 -12.003 -4.795 4.265 1.00 0.00 C ATOM 555 CE1 TYR A 38 -11.275 -4.582 6.918 1.00 0.00 C ATOM 556 CE2 TYR A 38 -12.928 -4.372 5.200 1.00 0.00 C ATOM 557 CZ TYR A 38 -12.560 -4.267 6.525 1.00 0.00 C ATOM 558 OH TYR A 38 -13.479 -3.848 7.459 1.00 0.00 O ATOM 0 H TYR A 38 -7.579 -6.441 2.682 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.173 -7.253 4.850 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.814 -4.937 3.662 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.119 -5.453 2.612 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.351 -5.246 6.287 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.296 -4.878 3.229 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.989 -4.501 7.956 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.934 -4.125 4.895 1.00 0.00 H new ATOM 0 HH TYR A 38 -14.335 -3.666 7.017 1.00 0.00 H new ATOM 568 N GLN A 39 -10.584 -7.785 1.898 1.00 0.00 N ATOM 569 CA GLN A 39 -11.568 -8.609 1.205 1.00 0.00 C ATOM 570 C GLN A 39 -11.581 -8.300 -0.288 1.00 0.00 C ATOM 571 O GLN A 39 -10.915 -7.371 -0.746 1.00 0.00 O ATOM 572 CB GLN A 39 -12.960 -8.384 1.797 1.00 0.00 C ATOM 573 CG GLN A 39 -13.488 -6.973 1.592 1.00 0.00 C ATOM 574 CD GLN A 39 -13.920 -6.714 0.163 1.00 0.00 C ATOM 575 OE1 GLN A 39 -13.217 -6.051 -0.600 1.00 0.00 O ATOM 576 NE2 GLN A 39 -15.083 -7.236 -0.209 1.00 0.00 N ATOM 0 H GLN A 39 -10.139 -7.077 1.314 1.00 0.00 H new ATOM 0 HA GLN A 39 -11.289 -9.654 1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.656 -9.092 1.347 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -12.931 -8.600 2.865 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -14.333 -6.805 2.259 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -12.715 -6.256 1.870 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -15.634 -7.779 0.456 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -15.425 -7.094 -1.159 1.00 0.00 H new ATOM 585 N ASP A 40 -12.344 -9.083 -1.043 1.00 0.00 N ATOM 586 CA ASP A 40 -12.444 -8.893 -2.485 1.00 0.00 C ATOM 587 C ASP A 40 -12.756 -7.438 -2.820 1.00 0.00 C ATOM 588 O ASP A 40 -13.897 -6.993 -2.701 1.00 0.00 O ATOM 589 CB ASP A 40 -13.525 -9.806 -3.067 1.00 0.00 C ATOM 590 CG ASP A 40 -12.983 -11.167 -3.458 1.00 0.00 C ATOM 591 OD1 ASP A 40 -11.799 -11.245 -3.850 1.00 0.00 O ATOM 592 OD2 ASP A 40 -13.742 -12.154 -3.373 1.00 0.00 O ATOM 0 H ASP A 40 -12.902 -9.856 -0.680 1.00 0.00 H new ATOM 0 HA ASP A 40 -11.483 -9.152 -2.929 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.323 -9.932 -2.335 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.967 -9.329 -3.942 1.00 0.00 H new ATOM 597 N GLY A 41 -11.733 -6.700 -3.240 1.00 0.00 N ATOM 598 CA GLY A 41 -11.918 -5.303 -3.585 1.00 0.00 C ATOM 599 C GLY A 41 -11.170 -4.371 -2.652 1.00 0.00 C ATOM 600 O GLY A 41 -10.749 -3.286 -3.053 1.00 0.00 O ATOM 0 H GLY A 41 -10.779 -7.045 -3.347 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.580 -5.137 -4.608 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.981 -5.063 -3.558 1.00 0.00 H new ATOM 604 N TRP A 42 -11.006 -4.794 -1.403 1.00 0.00 N ATOM 605 CA TRP A 42 -10.306 -3.988 -0.410 1.00 0.00 C ATOM 606 C TRP A 42 -9.044 -4.695 0.073 1.00 0.00 C ATOM 607 O TRP A 42 -9.046 -5.906 0.296 1.00 0.00 O ATOM 608 CB TRP A 42 -11.225 -3.692 0.777 1.00 0.00 C ATOM 609 CG TRP A 42 -12.339 -2.747 0.443 1.00 0.00 C ATOM 610 CD1 TRP A 42 -13.621 -3.077 0.104 1.00 0.00 C ATOM 611 CD2 TRP A 42 -12.271 -1.317 0.415 1.00 0.00 C ATOM 612 NE1 TRP A 42 -14.352 -1.938 -0.133 1.00 0.00 N ATOM 613 CE2 TRP A 42 -13.548 -0.846 0.051 1.00 0.00 C ATOM 614 CE3 TRP A 42 -11.256 -0.389 0.662 1.00 0.00 C ATOM 615 CZ2 TRP A 42 -13.833 0.512 -0.070 1.00 0.00 C ATOM 616 CZ3 TRP A 42 -11.540 0.958 0.541 1.00 0.00 C ATOM 617 CH2 TRP A 42 -12.820 1.398 0.178 1.00 0.00 C ATOM 0 H TRP A 42 -11.348 -5.690 -1.055 1.00 0.00 H new ATOM 0 HA TRP A 42 -10.017 -3.048 -0.880 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.649 -4.628 1.142 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -10.633 -3.272 1.590 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -14.003 -4.085 0.033 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.335 -1.911 -0.403 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -10.267 -0.719 0.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -14.819 0.854 -0.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -10.763 1.684 0.729 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -13.011 2.458 0.092 1.00 0.00 H new ATOM 628 N LEU A 43 -7.969 -3.932 0.233 1.00 0.00 N ATOM 629 CA LEU A 43 -6.699 -4.486 0.690 1.00 0.00 C ATOM 630 C LEU A 43 -6.051 -3.578 1.730 1.00 0.00 C ATOM 631 O LEU A 43 -6.279 -2.368 1.741 1.00 0.00 O ATOM 632 CB LEU A 43 -5.750 -4.684 -0.493 1.00 0.00 C ATOM 633 CG LEU A 43 -6.374 -5.263 -1.764 1.00 0.00 C ATOM 634 CD1 LEU A 43 -5.425 -5.109 -2.942 1.00 0.00 C ATOM 635 CD2 LEU A 43 -6.739 -6.726 -1.559 1.00 0.00 C ATOM 0 H LEU A 43 -7.951 -2.928 0.053 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.899 -5.452 1.153 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.301 -3.721 -0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.940 -5.342 -0.177 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.286 -4.708 -1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.886 -5.526 -3.837 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.213 -4.052 -3.102 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.495 -5.638 -2.732 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.182 -7.122 -2.473 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.841 -7.294 -1.315 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.456 -6.811 -0.742 1.00 0.00 H new ATOM 647 N LYS A 44 -5.240 -4.168 2.601 1.00 0.00 N ATOM 648 CA LYS A 44 -4.555 -3.412 3.643 1.00 0.00 C ATOM 649 C LYS A 44 -3.073 -3.256 3.317 1.00 0.00 C ATOM 650 O LYS A 44 -2.366 -4.242 3.111 1.00 0.00 O ATOM 651 CB LYS A 44 -4.720 -4.106 4.997 1.00 0.00 C ATOM 652 CG LYS A 44 -3.858 -3.509 6.096 1.00 0.00 C ATOM 653 CD LYS A 44 -4.228 -4.066 7.460 1.00 0.00 C ATOM 654 CE LYS A 44 -3.841 -3.109 8.577 1.00 0.00 C ATOM 655 NZ LYS A 44 -4.155 -3.668 9.921 1.00 0.00 N ATOM 0 H LYS A 44 -5.041 -5.168 2.606 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.004 -2.420 3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.766 -4.052 5.298 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.474 -5.162 4.887 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.808 -3.717 5.890 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.973 -2.425 6.101 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.301 -4.256 7.498 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.729 -5.023 7.611 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.775 -2.891 8.515 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.368 -2.164 8.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.876 -2.986 10.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.176 -3.853 9.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.632 -4.557 10.058 1.00 0.00 H new ATOM 669 N GLY A 45 -2.609 -2.011 3.273 1.00 0.00 N ATOM 670 CA GLY A 45 -1.214 -1.749 2.972 1.00 0.00 C ATOM 671 C GLY A 45 -0.677 -0.542 3.716 1.00 0.00 C ATOM 672 O GLY A 45 -1.442 0.226 4.301 1.00 0.00 O ATOM 0 H GLY A 45 -3.175 -1.179 3.441 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.619 -2.625 3.230 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.100 -1.591 1.900 1.00 0.00 H new ATOM 676 N LEU A 46 0.640 -0.374 3.695 1.00 0.00 N ATOM 677 CA LEU A 46 1.279 0.748 4.373 1.00 0.00 C ATOM 678 C LEU A 46 1.942 1.686 3.370 1.00 0.00 C ATOM 679 O LEU A 46 2.944 1.337 2.746 1.00 0.00 O ATOM 680 CB LEU A 46 2.318 0.239 5.375 1.00 0.00 C ATOM 681 CG LEU A 46 3.280 1.287 5.935 1.00 0.00 C ATOM 682 CD1 LEU A 46 4.394 1.575 4.940 1.00 0.00 C ATOM 683 CD2 LEU A 46 2.532 2.565 6.285 1.00 0.00 C ATOM 0 H LEU A 46 1.287 -1.001 3.216 1.00 0.00 H new ATOM 0 HA LEU A 46 0.508 1.304 4.907 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.792 -0.225 6.209 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.905 -0.543 4.894 1.00 0.00 H new ATOM 0 HG LEU A 46 3.728 0.891 6.846 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.069 2.323 5.356 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.948 0.658 4.739 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.964 1.950 4.011 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.233 3.300 6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.056 2.965 5.390 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.771 2.348 7.034 1.00 0.00 H new ATOM 695 N SER A 47 1.376 2.880 3.220 1.00 0.00 N ATOM 696 CA SER A 47 1.910 3.868 2.291 1.00 0.00 C ATOM 697 C SER A 47 3.364 4.194 2.621 1.00 0.00 C ATOM 698 O SER A 47 3.668 4.712 3.697 1.00 0.00 O ATOM 699 CB SER A 47 1.068 5.145 2.331 1.00 0.00 C ATOM 700 OG SER A 47 1.305 5.948 1.188 1.00 0.00 O ATOM 0 H SER A 47 0.548 3.186 3.730 1.00 0.00 H new ATOM 0 HA SER A 47 1.869 3.445 1.287 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.011 4.886 2.384 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.303 5.711 3.232 1.00 0.00 H new ATOM 0 HG SER A 47 1.313 6.893 1.448 1.00 0.00 H new ATOM 706 N LEU A 48 4.259 3.886 1.689 1.00 0.00 N ATOM 707 CA LEU A 48 5.682 4.146 1.879 1.00 0.00 C ATOM 708 C LEU A 48 5.990 5.631 1.722 1.00 0.00 C ATOM 709 O LEU A 48 7.105 6.077 1.996 1.00 0.00 O ATOM 710 CB LEU A 48 6.506 3.333 0.879 1.00 0.00 C ATOM 711 CG LEU A 48 6.154 1.849 0.767 1.00 0.00 C ATOM 712 CD1 LEU A 48 6.663 1.277 -0.547 1.00 0.00 C ATOM 713 CD2 LEU A 48 6.728 1.075 1.945 1.00 0.00 C ATOM 0 H LEU A 48 4.025 3.456 0.794 1.00 0.00 H new ATOM 0 HA LEU A 48 5.950 3.844 2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.396 3.787 -0.106 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.558 3.417 1.153 1.00 0.00 H new ATOM 0 HG LEU A 48 5.069 1.750 0.786 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.403 0.220 -0.609 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.205 1.812 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.746 1.388 -0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.468 0.021 1.849 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.813 1.182 1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.315 1.468 2.874 1.00 0.00 H new ATOM 725 N LEU A 49 4.996 6.393 1.281 1.00 0.00 N ATOM 726 CA LEU A 49 5.159 7.830 1.089 1.00 0.00 C ATOM 727 C LEU A 49 4.854 8.589 2.376 1.00 0.00 C ATOM 728 O LEU A 49 5.698 9.322 2.894 1.00 0.00 O ATOM 729 CB LEU A 49 4.247 8.322 -0.036 1.00 0.00 C ATOM 730 CG LEU A 49 4.326 9.814 -0.361 1.00 0.00 C ATOM 731 CD1 LEU A 49 4.029 10.056 -1.832 1.00 0.00 C ATOM 732 CD2 LEU A 49 3.365 10.603 0.517 1.00 0.00 C ATOM 0 H LEU A 49 4.068 6.040 1.049 1.00 0.00 H new ATOM 0 HA LEU A 49 6.197 8.019 0.815 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.484 7.761 -0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.217 8.082 0.228 1.00 0.00 H new ATOM 0 HG LEU A 49 5.340 10.158 -0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.090 11.123 -2.045 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.757 9.522 -2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.027 9.696 -2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.435 11.663 0.272 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.346 10.257 0.344 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.625 10.455 1.565 1.00 0.00 H new ATOM 744 N THR A 50 3.641 8.408 2.891 1.00 0.00 N ATOM 745 CA THR A 50 3.225 9.075 4.118 1.00 0.00 C ATOM 746 C THR A 50 3.592 8.248 5.345 1.00 0.00 C ATOM 747 O THR A 50 4.047 8.785 6.354 1.00 0.00 O ATOM 748 CB THR A 50 1.707 9.338 4.126 1.00 0.00 C ATOM 749 OG1 THR A 50 1.003 8.159 3.721 1.00 0.00 O ATOM 750 CG2 THR A 50 1.353 10.490 3.198 1.00 0.00 C ATOM 0 H THR A 50 2.930 7.805 2.477 1.00 0.00 H new ATOM 0 HA THR A 50 3.753 10.028 4.155 1.00 0.00 H new ATOM 0 HB THR A 50 1.412 9.606 5.141 1.00 0.00 H new ATOM 0 HG1 THR A 50 0.044 8.279 3.882 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.276 10.657 3.220 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.867 11.393 3.527 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.662 10.246 2.181 1.00 0.00 H new ATOM 758 N GLY A 51 3.392 6.937 5.251 1.00 0.00 N ATOM 759 CA GLY A 51 3.709 6.057 6.361 1.00 0.00 C ATOM 760 C GLY A 51 2.480 5.660 7.154 1.00 0.00 C ATOM 761 O GLY A 51 2.581 5.298 8.327 1.00 0.00 O ATOM 0 H GLY A 51 3.016 6.469 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.198 5.160 5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.420 6.552 7.022 1.00 0.00 H new ATOM 765 N ARG A 52 1.317 5.730 6.516 1.00 0.00 N ATOM 766 CA ARG A 52 0.063 5.378 7.171 1.00 0.00 C ATOM 767 C ARG A 52 -0.430 4.012 6.703 1.00 0.00 C ATOM 768 O ARG A 52 -0.167 3.597 5.573 1.00 0.00 O ATOM 769 CB ARG A 52 -1.001 6.440 6.889 1.00 0.00 C ATOM 770 CG ARG A 52 -0.502 7.864 7.069 1.00 0.00 C ATOM 771 CD ARG A 52 -0.174 8.159 8.525 1.00 0.00 C ATOM 772 NE ARG A 52 -1.335 7.986 9.394 1.00 0.00 N ATOM 773 CZ ARG A 52 -1.367 8.374 10.664 1.00 0.00 C ATOM 774 NH1 ARG A 52 -0.307 8.954 11.210 1.00 0.00 N ATOM 775 NH2 ARG A 52 -2.460 8.182 11.390 1.00 0.00 N ATOM 0 H ARG A 52 1.217 6.027 5.546 1.00 0.00 H new ATOM 0 HA ARG A 52 0.244 5.332 8.245 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.363 6.317 5.868 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.851 6.275 7.551 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.386 8.020 6.456 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.260 8.564 6.716 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.628 7.500 8.857 1.00 0.00 H new ATOM 0 HD3 ARG A 52 0.196 9.181 8.613 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.167 7.543 9.004 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.535 9.103 10.655 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.334 9.251 12.185 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.277 7.736 10.973 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.483 8.480 12.365 1.00 0.00 H new ATOM 789 N THR A 53 -1.147 3.315 7.579 1.00 0.00 N ATOM 790 CA THR A 53 -1.676 1.995 7.256 1.00 0.00 C ATOM 791 C THR A 53 -3.200 1.987 7.304 1.00 0.00 C ATOM 792 O THR A 53 -3.799 2.278 8.338 1.00 0.00 O ATOM 793 CB THR A 53 -1.137 0.923 8.222 1.00 0.00 C ATOM 794 OG1 THR A 53 0.270 1.103 8.418 1.00 0.00 O ATOM 795 CG2 THR A 53 -1.405 -0.474 7.683 1.00 0.00 C ATOM 0 H THR A 53 -1.375 3.642 8.518 1.00 0.00 H new ATOM 0 HA THR A 53 -1.346 1.760 6.244 1.00 0.00 H new ATOM 0 HB THR A 53 -1.653 1.032 9.176 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.605 0.419 9.035 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.016 -1.214 8.382 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.479 -0.618 7.563 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.913 -0.592 6.718 1.00 0.00 H new ATOM 803 N GLY A 54 -3.821 1.650 6.178 1.00 0.00 N ATOM 804 CA GLY A 54 -5.270 1.609 6.114 1.00 0.00 C ATOM 805 C GLY A 54 -5.777 0.661 5.045 1.00 0.00 C ATOM 806 O GLY A 54 -5.011 -0.133 4.497 1.00 0.00 O ATOM 0 H GLY A 54 -3.347 1.405 5.309 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.665 1.304 7.083 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.650 2.611 5.916 1.00 0.00 H new ATOM 810 N ILE A 55 -7.069 0.743 4.748 1.00 0.00 N ATOM 811 CA ILE A 55 -7.676 -0.115 3.739 1.00 0.00 C ATOM 812 C ILE A 55 -8.010 0.672 2.476 1.00 0.00 C ATOM 813 O ILE A 55 -8.768 1.642 2.519 1.00 0.00 O ATOM 814 CB ILE A 55 -8.959 -0.785 4.266 1.00 0.00 C ATOM 815 CG1 ILE A 55 -9.865 0.251 4.933 1.00 0.00 C ATOM 816 CG2 ILE A 55 -8.611 -1.899 5.243 1.00 0.00 C ATOM 817 CD1 ILE A 55 -11.174 -0.320 5.430 1.00 0.00 C ATOM 0 H ILE A 55 -7.716 1.395 5.192 1.00 0.00 H new ATOM 0 HA ILE A 55 -6.944 -0.887 3.501 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.496 -1.221 3.423 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.333 0.701 5.771 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.074 1.050 4.222 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.528 -2.363 5.607 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.001 -2.648 4.738 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.055 -1.485 6.084 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.765 0.472 5.891 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.727 -0.744 4.592 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.975 -1.099 6.166 1.00 0.00 H new ATOM 829 N PHE A 56 -7.442 0.248 1.353 1.00 0.00 N ATOM 830 CA PHE A 56 -7.680 0.913 0.077 1.00 0.00 C ATOM 831 C PHE A 56 -8.206 -0.074 -0.961 1.00 0.00 C ATOM 832 O PHE A 56 -7.930 -1.273 -0.911 1.00 0.00 O ATOM 833 CB PHE A 56 -6.393 1.566 -0.430 1.00 0.00 C ATOM 834 CG PHE A 56 -5.192 0.669 -0.346 1.00 0.00 C ATOM 835 CD1 PHE A 56 -4.972 -0.309 -1.303 1.00 0.00 C ATOM 836 CD2 PHE A 56 -4.282 0.802 0.691 1.00 0.00 C ATOM 837 CE1 PHE A 56 -3.868 -1.136 -1.229 1.00 0.00 C ATOM 838 CE2 PHE A 56 -3.176 -0.023 0.770 1.00 0.00 C ATOM 839 CZ PHE A 56 -2.969 -0.994 -0.190 1.00 0.00 C ATOM 0 H PHE A 56 -6.813 -0.553 1.300 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.434 1.685 0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.535 1.874 -1.466 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -6.202 2.470 0.148 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.672 -0.426 -2.117 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.439 1.559 1.446 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.708 -1.893 -1.983 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.474 0.092 1.582 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.106 -1.641 -0.128 1.00 0.00 H new ATOM 849 N PRO A 57 -8.983 0.440 -1.926 1.00 0.00 N ATOM 850 CA PRO A 57 -9.564 -0.378 -2.995 1.00 0.00 C ATOM 851 C PRO A 57 -8.511 -0.882 -3.976 1.00 0.00 C ATOM 852 O PRO A 57 -7.716 -0.104 -4.503 1.00 0.00 O ATOM 853 CB PRO A 57 -10.528 0.584 -3.693 1.00 0.00 C ATOM 854 CG PRO A 57 -9.979 1.941 -3.413 1.00 0.00 C ATOM 855 CD PRO A 57 -9.353 1.860 -2.048 1.00 0.00 C ATOM 0 HA PRO A 57 -10.044 -1.276 -2.606 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.575 0.389 -4.764 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.541 0.479 -3.305 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -9.242 2.227 -4.164 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -10.767 2.694 -3.437 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -8.482 2.511 -1.966 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -10.051 2.162 -1.267 1.00 0.00 H new ATOM 863 N SER A 58 -8.512 -2.190 -4.217 1.00 0.00 N ATOM 864 CA SER A 58 -7.554 -2.799 -5.133 1.00 0.00 C ATOM 865 C SER A 58 -7.579 -2.100 -6.489 1.00 0.00 C ATOM 866 O SER A 58 -6.562 -2.021 -7.178 1.00 0.00 O ATOM 867 CB SER A 58 -7.859 -4.287 -5.307 1.00 0.00 C ATOM 868 OG SER A 58 -7.066 -4.853 -6.336 1.00 0.00 O ATOM 0 H SER A 58 -9.165 -2.848 -3.791 1.00 0.00 H new ATOM 0 HA SER A 58 -6.558 -2.688 -4.705 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.673 -4.812 -4.370 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.915 -4.420 -5.542 1.00 0.00 H new ATOM 0 HG SER A 58 -7.279 -5.805 -6.427 1.00 0.00 H new ATOM 874 N ASP A 59 -8.749 -1.595 -6.865 1.00 0.00 N ATOM 875 CA ASP A 59 -8.909 -0.902 -8.138 1.00 0.00 C ATOM 876 C ASP A 59 -8.014 0.332 -8.201 1.00 0.00 C ATOM 877 O ASP A 59 -7.570 0.736 -9.276 1.00 0.00 O ATOM 878 CB ASP A 59 -10.370 -0.499 -8.344 1.00 0.00 C ATOM 879 CG ASP A 59 -11.314 -1.682 -8.255 1.00 0.00 C ATOM 880 OD1 ASP A 59 -11.503 -2.207 -7.138 1.00 0.00 O ATOM 881 OD2 ASP A 59 -11.864 -2.083 -9.303 1.00 0.00 O ATOM 0 H ASP A 59 -9.600 -1.653 -6.306 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.613 -1.584 -8.935 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -10.649 0.242 -7.595 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.479 -0.023 -9.319 1.00 0.00 H new ATOM 886 N TYR A 60 -7.755 0.928 -7.042 1.00 0.00 N ATOM 887 CA TYR A 60 -6.917 2.118 -6.965 1.00 0.00 C ATOM 888 C TYR A 60 -5.441 1.755 -7.094 1.00 0.00 C ATOM 889 O TYR A 60 -4.620 2.577 -7.500 1.00 0.00 O ATOM 890 CB TYR A 60 -7.159 2.854 -5.646 1.00 0.00 C ATOM 891 CG TYR A 60 -8.310 3.832 -5.701 1.00 0.00 C ATOM 892 CD1 TYR A 60 -9.571 3.430 -6.125 1.00 0.00 C ATOM 893 CD2 TYR A 60 -8.138 5.160 -5.327 1.00 0.00 C ATOM 894 CE1 TYR A 60 -10.625 4.321 -6.177 1.00 0.00 C ATOM 895 CE2 TYR A 60 -9.187 6.057 -5.374 1.00 0.00 C ATOM 896 CZ TYR A 60 -10.428 5.633 -5.800 1.00 0.00 C ATOM 897 OH TYR A 60 -11.477 6.523 -5.849 1.00 0.00 O ATOM 0 H TYR A 60 -8.114 0.606 -6.143 1.00 0.00 H new ATOM 0 HA TYR A 60 -7.185 2.773 -7.794 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.352 2.122 -4.861 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.252 3.389 -5.366 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.729 2.403 -6.419 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.167 5.496 -4.994 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.598 3.992 -6.511 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -9.036 7.085 -5.079 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.172 7.405 -5.550 1.00 0.00 H new ATOM 907 N VAL A 61 -5.111 0.515 -6.747 1.00 0.00 N ATOM 908 CA VAL A 61 -3.735 0.039 -6.825 1.00 0.00 C ATOM 909 C VAL A 61 -3.590 -1.053 -7.878 1.00 0.00 C ATOM 910 O VAL A 61 -4.580 -1.524 -8.439 1.00 0.00 O ATOM 911 CB VAL A 61 -3.251 -0.504 -5.467 1.00 0.00 C ATOM 912 CG1 VAL A 61 -3.230 0.604 -4.425 1.00 0.00 C ATOM 913 CG2 VAL A 61 -4.131 -1.659 -5.012 1.00 0.00 C ATOM 0 H VAL A 61 -5.778 -0.178 -6.409 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.120 0.894 -7.106 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.234 -0.877 -5.586 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.886 0.201 -3.473 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.555 1.396 -4.750 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.234 1.010 -4.305 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.775 -2.031 -4.051 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.160 -1.314 -4.909 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.089 -2.461 -5.749 1.00 0.00 H new