USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 448 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 26 CYS SG : rot -57:sc= -58.9! USER MOD Set 1.2: A 29 CYS SG : rot -177:sc= -57.8! USER MOD Set 1.3: A 33 TYR OH : rot 130:sc= -6.16! USER MOD Set 1.4: A 53 CYS SG : rot -140:sc= -51.1! USER MOD Set 1.5: A 56 CYS SG : rot 166:sc= -49.6! USER MOD Set 2.1: A 11 CYS SG : rot 139:sc= -42! USER MOD Set 2.2: A 13 CYS SG : rot -72:sc= -38! USER MOD Set 2.3: A 15 THR OG1 : rot 180:sc=-0.00201 USER MOD Set 2.4: A 21 LYS NZ :NH3+ -116:sc= -0.971 (180deg=0) USER MOD Set 2.5: A 34 HIS : no HE2:sc= -20.2! C(o=-1.5e+02!,f=-2.1e+02!) USER MOD Set 2.6: A 37 CYS SG : rot 123:sc= -44.7! USER MOD Single : A 1 GLY N :NH3+ -138:sc= -0.199 (180deg=-1.18) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -147:sc= -1.85! (180deg=-2.41!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 148:sc= -0.135 USER MOD Single : A 20 SER OG : rot 180:sc= -1.25 USER MOD Single : A 23 TYR OH : rot 177:sc= -3.15! USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= 0.0124 X(o=0.012,f=-0.29) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.199 F(o=-1.2!,f=-0.2) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -36:sc= -2.14! USER MOD Single : A 55 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.27) USER MOD Single : A 57 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 58 SER OG : rot -43:sc= 1.14 USER MOD Single : A 59 THR OG1 : rot 64:sc= 0.222 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.867 24.964 15.499 1.00 0.00 N ATOM 2 CA GLY A 1 6.217 24.332 15.541 1.00 0.00 C ATOM 3 C GLY A 1 6.082 22.826 15.332 1.00 0.00 C ATOM 4 O GLY A 1 6.154 22.049 16.284 1.00 0.00 O ATOM 0 H1 GLY A 1 4.915 25.849 14.954 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.193 24.314 15.045 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.550 25.170 16.468 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.855 24.761 14.768 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.696 24.535 16.499 1.00 0.00 H new ATOM 10 N PRO A 2 5.888 22.408 14.109 1.00 0.00 N ATOM 11 CA PRO A 2 5.739 20.962 13.766 1.00 0.00 C ATOM 12 C PRO A 2 6.913 20.128 14.277 1.00 0.00 C ATOM 13 O PRO A 2 6.762 18.945 14.578 1.00 0.00 O ATOM 14 CB PRO A 2 5.682 20.950 12.232 1.00 0.00 C ATOM 15 CG PRO A 2 5.261 22.328 11.838 1.00 0.00 C ATOM 16 CD PRO A 2 5.789 23.267 12.922 1.00 0.00 C ATOM 0 HA PRO A 2 4.856 20.521 14.229 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.653 20.699 11.805 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.973 20.205 11.871 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.667 22.594 10.862 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.176 22.395 11.761 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.757 23.688 12.650 1.00 0.00 H new ATOM 0 HD3 PRO A 2 5.113 24.105 13.090 1.00 0.00 H new ATOM 24 N LEU A 3 8.080 20.757 14.373 1.00 0.00 N ATOM 25 CA LEU A 3 9.272 20.066 14.850 1.00 0.00 C ATOM 26 C LEU A 3 9.640 18.925 13.904 1.00 0.00 C ATOM 27 O LEU A 3 10.564 19.047 13.101 1.00 0.00 O ATOM 28 CB LEU A 3 9.030 19.525 16.268 1.00 0.00 C ATOM 29 CG LEU A 3 10.358 19.413 17.032 1.00 0.00 C ATOM 30 CD1 LEU A 3 11.368 18.613 16.204 1.00 0.00 C ATOM 31 CD2 LEU A 3 10.923 20.815 17.317 1.00 0.00 C ATOM 0 H LEU A 3 8.225 21.737 14.129 1.00 0.00 H new ATOM 0 HA LEU A 3 10.102 20.773 14.877 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.349 20.185 16.805 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.550 18.548 16.214 1.00 0.00 H new ATOM 0 HG LEU A 3 10.178 18.901 17.977 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.308 18.537 16.751 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.975 17.614 16.017 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.541 19.118 15.254 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.864 20.725 17.859 1.00 0.00 H new ATOM 0 HD22 LEU A 3 11.095 21.336 16.375 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.211 21.379 17.919 1.00 0.00 H new ATOM 43 N GLY A 4 8.912 17.816 14.005 1.00 50.00 N ATOM 44 CA GLY A 4 9.173 16.662 13.151 1.00 50.00 C ATOM 45 C GLY A 4 8.459 16.804 11.812 1.00 50.00 C ATOM 46 O GLY A 4 7.778 17.799 11.564 1.00 50.00 O ATOM 0 H GLY A 4 8.143 17.693 14.664 1.00 50.00 H new ATOM 0 HA2 GLY A 4 10.246 16.561 12.987 1.00 50.00 H new ATOM 0 HA3 GLY A 4 8.840 15.752 13.651 1.00 50.00 H new ATOM 50 N SER A 5 8.617 15.804 10.953 1.00 50.00 N ATOM 51 CA SER A 5 7.979 15.832 9.642 1.00 50.00 C ATOM 52 C SER A 5 6.488 15.540 9.765 1.00 50.00 C ATOM 53 O SER A 5 6.040 14.945 10.745 1.00 50.00 O ATOM 54 CB SER A 5 8.628 14.795 8.724 1.00 50.00 C ATOM 55 OG SER A 5 8.217 13.493 9.122 1.00 50.00 O ATOM 0 H SER A 5 9.176 14.971 11.138 1.00 50.00 H new ATOM 0 HA SER A 5 8.109 16.827 9.217 1.00 50.00 H new ATOM 0 HB2 SER A 5 8.341 14.979 7.689 1.00 50.00 H new ATOM 0 HB3 SER A 5 9.714 14.877 8.774 1.00 50.00 H new ATOM 0 HG SER A 5 8.630 12.826 8.535 1.00 50.00 H new ATOM 61 N ASP A 6 5.724 15.961 8.762 1.00 50.00 N ATOM 62 CA ASP A 6 4.282 15.737 8.763 1.00 50.00 C ATOM 63 C ASP A 6 3.957 14.363 8.188 1.00 50.00 C ATOM 64 O ASP A 6 4.292 14.065 7.042 1.00 50.00 O ATOM 65 CB ASP A 6 3.585 16.817 7.935 1.00 50.00 C ATOM 66 CG ASP A 6 2.072 16.662 8.046 1.00 50.00 C ATOM 67 OD1 ASP A 6 1.514 17.165 9.006 1.00 50.00 O ATOM 68 OD2 ASP A 6 1.493 16.043 7.168 1.00 50.00 O ATOM 0 H ASP A 6 6.076 16.456 7.943 1.00 50.00 H new ATOM 0 HA ASP A 6 3.925 15.783 9.792 1.00 50.00 H new ATOM 0 HB2 ASP A 6 3.884 17.805 8.285 1.00 50.00 H new ATOM 0 HB3 ASP A 6 3.891 16.742 6.892 1.00 50.00 H new ATOM 73 N THR A 7 3.303 13.527 8.989 1.00 50.00 N ATOM 74 CA THR A 7 2.940 12.187 8.542 1.00 50.00 C ATOM 75 C THR A 7 1.670 12.231 7.703 1.00 50.00 C ATOM 76 O THR A 7 0.950 13.230 7.698 1.00 50.00 O ATOM 77 CB THR A 7 2.727 11.266 9.744 1.00 50.00 C ATOM 78 OG1 THR A 7 1.558 11.666 10.444 1.00 50.00 O ATOM 79 CG2 THR A 7 3.938 11.348 10.675 1.00 50.00 C ATOM 0 H THR A 7 3.016 13.751 9.942 1.00 50.00 H new ATOM 0 HA THR A 7 3.756 11.798 7.932 1.00 50.00 H new ATOM 0 HB THR A 7 2.609 10.239 9.398 1.00 50.00 H new ATOM 0 HG1 THR A 7 1.419 11.075 11.214 1.00 50.00 H new ATOM 0 HG21 THR A 7 3.784 10.691 11.531 1.00 50.00 H new ATOM 0 HG22 THR A 7 4.833 11.038 10.136 1.00 50.00 H new ATOM 0 HG23 THR A 7 4.061 12.374 11.023 1.00 50.00 H new ATOM 87 N LYS A 8 1.407 11.143 6.988 1.00 25.00 N ATOM 88 CA LYS A 8 0.226 11.061 6.136 1.00 25.00 C ATOM 89 C LYS A 8 -0.540 9.766 6.400 1.00 25.00 C ATOM 90 O LYS A 8 0.017 8.794 6.909 1.00 25.00 O ATOM 91 CB LYS A 8 0.650 11.116 4.664 1.00 50.00 C ATOM 92 CG LYS A 8 1.951 10.323 4.477 1.00 50.00 C ATOM 93 CD LYS A 8 2.037 9.793 3.041 1.00 50.00 C ATOM 94 CE LYS A 8 1.317 8.446 2.950 1.00 50.00 C ATOM 95 NZ LYS A 8 1.339 7.964 1.540 1.00 50.00 N ATOM 0 H LYS A 8 1.993 10.308 6.981 1.00 25.00 H new ATOM 0 HA LYS A 8 -0.427 11.904 6.363 1.00 25.00 H new ATOM 0 HB2 LYS A 8 -0.135 10.701 4.032 1.00 50.00 H new ATOM 0 HB3 LYS A 8 0.795 12.151 4.354 1.00 50.00 H new ATOM 0 HG2 LYS A 8 2.809 10.960 4.691 1.00 50.00 H new ATOM 0 HG3 LYS A 8 1.986 9.493 5.183 1.00 50.00 H new ATOM 0 HD2 LYS A 8 1.585 10.506 2.351 1.00 50.00 H new ATOM 0 HD3 LYS A 8 3.080 9.680 2.745 1.00 50.00 H new ATOM 0 HE2 LYS A 8 1.801 7.718 3.602 1.00 50.00 H new ATOM 0 HE3 LYS A 8 0.288 8.548 3.295 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 0.468 7.431 1.342 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 1.401 8.778 0.896 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 2.163 7.346 1.397 1.00 50.00 H new ATOM 109 N LEU A 9 -1.822 9.768 6.050 1.00 16.66 N ATOM 110 CA LEU A 9 -2.662 8.595 6.251 1.00 16.66 C ATOM 111 C LEU A 9 -2.134 7.413 5.435 1.00 16.66 C ATOM 112 O LEU A 9 -1.067 7.501 4.831 1.00 16.66 O ATOM 113 CB LEU A 9 -4.135 8.903 5.909 1.00 25.00 C ATOM 114 CG LEU A 9 -4.318 9.386 4.455 1.00 25.00 C ATOM 115 CD1 LEU A 9 -3.428 10.597 4.162 1.00 50.00 C ATOM 116 CD2 LEU A 9 -3.996 8.256 3.472 1.00 50.00 C ATOM 0 H LEU A 9 -2.299 10.565 5.628 1.00 16.66 H new ATOM 0 HA LEU A 9 -2.623 8.321 7.305 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -4.736 8.008 6.069 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -4.511 9.665 6.591 1.00 25.00 H new ATOM 0 HG LEU A 9 -5.359 9.683 4.330 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -3.577 10.917 3.131 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.690 11.413 4.836 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -2.383 10.325 4.310 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -4.130 8.613 2.451 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.964 7.935 3.612 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -4.665 7.415 3.653 1.00 50.00 H new ATOM 128 N TYR A 10 -2.868 6.302 5.434 1.00 25.00 N ATOM 129 CA TYR A 10 -2.447 5.118 4.713 1.00 25.00 C ATOM 130 C TYR A 10 -2.293 5.426 3.218 1.00 25.00 C ATOM 131 O TYR A 10 -1.320 6.044 2.788 1.00 25.00 O ATOM 132 CB TYR A 10 -3.508 4.030 4.957 1.00 25.00 C ATOM 133 CG TYR A 10 -3.859 4.017 6.433 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.640 5.042 6.974 1.00 25.00 C ATOM 135 CD2 TYR A 10 -3.379 3.000 7.266 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.944 5.049 8.337 1.00 25.00 C ATOM 137 CE2 TYR A 10 -3.676 3.008 8.630 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.460 4.032 9.169 1.00 25.00 C ATOM 139 OH TYR A 10 -4.755 4.041 10.517 1.00 25.00 O ATOM 0 H TYR A 10 -3.756 6.204 5.926 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.474 4.774 5.065 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -4.397 4.228 4.359 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -3.128 3.056 4.650 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -5.010 5.831 6.336 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -2.776 2.205 6.852 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.553 5.840 8.750 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -3.300 2.223 9.269 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.342 3.263 10.947 1.00 25.00 H new ATOM 149 N CYS A 11 -3.263 4.974 2.454 1.00 16.66 N ATOM 150 CA CYS A 11 -3.306 5.148 1.008 1.00 16.66 C ATOM 151 C CYS A 11 -2.785 6.502 0.549 1.00 16.66 C ATOM 152 O CYS A 11 -3.301 7.552 0.928 1.00 16.66 O ATOM 153 CB CYS A 11 -4.765 4.987 0.590 1.00 16.66 C ATOM 154 SG CYS A 11 -5.012 5.271 -1.207 1.00 16.66 S ATOM 0 H CYS A 11 -4.065 4.463 2.824 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.655 4.407 0.544 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -5.105 3.984 0.847 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.381 5.687 1.154 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.848 4.392 -1.675 1.00 16.66 H new ATOM 159 N ILE A 12 -1.771 6.449 -0.311 1.00 16.66 N ATOM 160 CA ILE A 12 -1.182 7.651 -0.879 1.00 16.66 C ATOM 161 C ILE A 12 -2.265 8.394 -1.639 1.00 16.66 C ATOM 162 O ILE A 12 -2.118 9.557 -2.015 1.00 16.66 O ATOM 163 CB ILE A 12 -0.049 7.251 -1.836 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.651 6.690 -3.137 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.818 6.172 -1.176 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.463 6.184 -4.057 1.00 50.00 C ATOM 0 H ILE A 12 -1.341 5.580 -0.629 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.775 8.290 -0.095 1.00 16.66 H new ATOM 0 HB ILE A 12 0.561 8.126 -2.062 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.340 5.878 -2.907 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.228 7.464 -3.643 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.623 5.887 -1.854 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.243 6.562 -0.251 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.205 5.299 -0.953 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.026 5.789 -4.974 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.136 7.006 -4.300 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.021 5.395 -3.553 1.00 50.00 H new ATOM 178 N CYS A 13 -3.353 7.674 -1.859 1.00 16.66 N ATOM 179 CA CYS A 13 -4.500 8.191 -2.575 1.00 16.66 C ATOM 180 C CYS A 13 -5.245 9.208 -1.711 1.00 16.66 C ATOM 181 O CYS A 13 -6.295 9.720 -2.098 1.00 16.66 O ATOM 182 CB CYS A 13 -5.423 7.027 -2.972 1.00 16.66 C ATOM 183 SG CYS A 13 -5.065 5.540 -1.940 1.00 16.66 S ATOM 0 H CYS A 13 -3.462 6.710 -1.543 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.166 8.698 -3.481 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.465 7.322 -2.847 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.284 6.788 -4.026 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.926 5.026 -2.299 1.00 16.66 H new ATOM 188 N LYS A 14 -4.674 9.495 -0.543 1.00 16.66 N ATOM 189 CA LYS A 14 -5.253 10.462 0.389 1.00 16.66 C ATOM 190 C LYS A 14 -6.592 9.988 0.949 1.00 16.66 C ATOM 191 O LYS A 14 -7.573 10.734 0.942 1.00 16.66 O ATOM 192 CB LYS A 14 -5.432 11.819 -0.295 1.00 25.00 C ATOM 193 CG LYS A 14 -4.073 12.320 -0.789 1.00 25.00 C ATOM 194 CD LYS A 14 -4.233 13.715 -1.404 1.00 25.00 C ATOM 195 CE LYS A 14 -4.637 14.723 -0.320 1.00 25.00 C ATOM 196 NZ LYS A 14 -4.005 16.041 -0.609 1.00 25.00 N ATOM 0 H LYS A 14 -3.806 9.069 -0.218 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.558 10.561 1.223 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -6.125 11.729 -1.131 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.865 12.536 0.402 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.364 12.355 0.038 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.666 11.630 -1.528 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -3.298 14.025 -1.870 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -4.988 13.691 -2.189 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -5.722 14.826 -0.290 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -4.324 14.364 0.660 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -4.278 16.725 0.125 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -2.970 15.936 -0.617 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -4.325 16.383 -1.537 1.00 25.00 H new ATOM 210 N THR A 15 -6.628 8.756 1.453 1.00 25.00 N ATOM 211 CA THR A 15 -7.854 8.217 2.037 1.00 25.00 C ATOM 212 C THR A 15 -7.526 7.380 3.283 1.00 25.00 C ATOM 213 O THR A 15 -6.759 6.420 3.200 1.00 25.00 O ATOM 214 CB THR A 15 -8.578 7.341 1.000 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.851 7.363 -0.219 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.993 7.878 0.760 1.00 50.00 C ATOM 0 H THR A 15 -5.832 8.118 1.469 1.00 25.00 H new ATOM 0 HA THR A 15 -8.500 9.045 2.329 1.00 25.00 H new ATOM 0 HB THR A 15 -8.643 6.319 1.373 1.00 50.00 H new ATOM 0 HG1 THR A 15 -8.308 6.805 -0.882 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.500 7.253 0.025 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.552 7.863 1.696 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.936 8.901 0.388 1.00 50.00 H new ATOM 224 N PRO A 16 -8.098 7.704 4.423 1.00 50.00 N ATOM 225 CA PRO A 16 -7.858 6.937 5.686 1.00 50.00 C ATOM 226 C PRO A 16 -8.138 5.444 5.510 1.00 50.00 C ATOM 227 O PRO A 16 -8.892 5.052 4.621 1.00 50.00 O ATOM 228 CB PRO A 16 -8.835 7.555 6.693 1.00 50.00 C ATOM 229 CG PRO A 16 -9.166 8.910 6.160 1.00 50.00 C ATOM 230 CD PRO A 16 -9.018 8.833 4.640 1.00 50.00 C ATOM 0 HA PRO A 16 -6.818 7.002 6.006 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.732 6.944 6.793 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.385 7.624 7.683 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.181 9.197 6.436 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -8.497 9.663 6.576 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.979 8.663 4.155 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -8.614 9.760 4.232 1.00 50.00 H new ATOM 238 N TYR A 17 -7.530 4.615 6.358 1.00 25.00 N ATOM 239 CA TYR A 17 -7.738 3.178 6.263 1.00 25.00 C ATOM 240 C TYR A 17 -9.194 2.839 6.477 1.00 25.00 C ATOM 241 O TYR A 17 -9.829 3.314 7.417 1.00 25.00 O ATOM 242 CB TYR A 17 -6.931 2.434 7.321 1.00 25.00 C ATOM 243 CG TYR A 17 -6.800 0.974 6.937 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.924 0.136 6.925 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.549 0.458 6.584 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.788 -1.209 6.566 1.00 25.00 C ATOM 247 CE2 TYR A 17 -5.417 -0.884 6.228 1.00 50.00 C ATOM 248 CZ TYR A 17 -6.537 -1.719 6.221 1.00 50.00 C ATOM 249 OH TYR A 17 -6.405 -3.049 5.874 1.00 50.00 O ATOM 0 H TYR A 17 -6.901 4.910 7.105 1.00 25.00 H new ATOM 0 HA TYR A 17 -7.415 2.874 5.267 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.943 2.883 7.420 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.419 2.521 8.292 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.894 0.529 7.193 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.682 1.101 6.587 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.654 -1.854 6.556 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -4.448 -1.278 5.958 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.688 -3.145 5.213 1.00 50.00 H new ATOM 259 N ASP A 18 -9.699 1.984 5.617 1.00 25.00 N ATOM 260 CA ASP A 18 -11.068 1.535 5.713 1.00 25.00 C ATOM 261 C ASP A 18 -11.126 0.056 5.358 1.00 25.00 C ATOM 262 O ASP A 18 -10.816 -0.331 4.235 1.00 25.00 O ATOM 263 CB ASP A 18 -11.937 2.349 4.768 1.00 50.00 C ATOM 264 CG ASP A 18 -12.184 3.743 5.339 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.814 3.972 6.478 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.742 4.563 4.627 1.00 50.00 O ATOM 0 H ASP A 18 -9.177 1.583 4.838 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.441 1.673 6.728 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -11.452 2.428 3.795 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.888 1.840 4.609 1.00 50.00 H new ATOM 271 N GLU A 19 -11.507 -0.774 6.315 1.00 25.00 N ATOM 272 CA GLU A 19 -11.574 -2.209 6.070 1.00 25.00 C ATOM 273 C GLU A 19 -12.224 -2.490 4.719 1.00 25.00 C ATOM 274 O GLU A 19 -12.128 -3.600 4.194 1.00 25.00 O ATOM 275 CB GLU A 19 -12.353 -2.896 7.185 1.00 50.00 C ATOM 276 CG GLU A 19 -11.712 -2.562 8.533 1.00 50.00 C ATOM 277 CD GLU A 19 -10.299 -3.134 8.600 1.00 50.00 C ATOM 278 OE1 GLU A 19 -10.000 -4.015 7.811 1.00 50.00 O ATOM 279 OE2 GLU A 19 -9.538 -2.681 9.438 1.00 50.00 O ATOM 0 H GLU A 19 -11.772 -0.486 7.257 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.559 -2.607 6.054 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.392 -2.568 7.173 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -12.357 -3.975 7.029 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.682 -1.481 8.672 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.317 -2.971 9.343 1.00 50.00 H new ATOM 286 N SER A 20 -12.860 -1.472 4.148 1.00 50.00 N ATOM 287 CA SER A 20 -13.489 -1.623 2.840 1.00 50.00 C ATOM 288 C SER A 20 -12.411 -1.937 1.812 1.00 50.00 C ATOM 289 O SER A 20 -12.598 -2.767 0.923 1.00 50.00 O ATOM 290 CB SER A 20 -14.229 -0.337 2.452 1.00 50.00 C ATOM 291 OG SER A 20 -13.827 0.067 1.150 1.00 50.00 O ATOM 0 H SER A 20 -12.953 -0.545 4.563 1.00 50.00 H new ATOM 0 HA SER A 20 -14.214 -2.436 2.875 1.00 50.00 H new ATOM 0 HB2 SER A 20 -15.306 -0.503 2.476 1.00 50.00 H new ATOM 0 HB3 SER A 20 -14.012 0.452 3.172 1.00 50.00 H new ATOM 0 HG SER A 20 -14.301 0.888 0.901 1.00 50.00 H new ATOM 297 N LYS A 21 -11.262 -1.286 1.977 1.00 16.66 N ATOM 298 CA LYS A 21 -10.121 -1.511 1.100 1.00 16.66 C ATOM 299 C LYS A 21 -9.162 -2.440 1.791 1.00 16.66 C ATOM 300 O LYS A 21 -9.264 -2.673 2.995 1.00 16.66 O ATOM 301 CB LYS A 21 -9.379 -0.212 0.780 1.00 16.66 C ATOM 302 CG LYS A 21 -9.830 0.906 1.708 1.00 16.66 C ATOM 303 CD LYS A 21 -11.300 1.282 1.417 1.00 25.00 C ATOM 304 CE LYS A 21 -11.459 2.808 1.295 1.00 50.00 C ATOM 305 NZ LYS A 21 -11.410 3.200 -0.143 1.00 50.00 N ATOM 0 H LYS A 21 -11.099 -0.598 2.712 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.493 -1.933 0.166 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.305 -0.366 0.883 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.563 0.072 -0.256 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.727 0.590 2.746 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.191 1.779 1.575 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.627 0.803 0.494 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.941 0.908 2.215 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -12.405 3.122 1.736 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -10.666 3.312 1.848 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -10.576 3.799 -0.311 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -11.348 2.346 -0.734 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -12.271 3.729 -0.388 1.00 50.00 H new ATOM 319 N PHE A 22 -8.213 -2.940 1.038 1.00 16.66 N ATOM 320 CA PHE A 22 -7.215 -3.808 1.601 1.00 16.66 C ATOM 321 C PHE A 22 -5.862 -3.205 1.387 1.00 16.66 C ATOM 322 O PHE A 22 -5.614 -2.549 0.378 1.00 16.66 O ATOM 323 CB PHE A 22 -7.284 -5.157 0.984 1.00 16.66 C ATOM 324 CG PHE A 22 -7.055 -4.995 -0.475 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.128 -4.723 -1.316 1.00 16.66 C ATOM 326 CD2 PHE A 22 -5.763 -5.071 -0.977 1.00 16.66 C ATOM 327 CE1 PHE A 22 -7.911 -4.524 -2.672 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.534 -4.883 -2.331 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.609 -4.605 -3.191 1.00 16.66 C ATOM 0 H PHE A 22 -8.113 -2.761 0.039 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.399 -3.919 2.670 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.533 -5.816 1.419 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.256 -5.614 1.171 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.129 -4.667 -0.915 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -4.937 -5.277 -0.313 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -8.742 -4.307 -3.327 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.530 -4.950 -2.724 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.435 -4.454 -4.246 1.00 16.66 H new ATOM 339 N TYR A 23 -5.011 -3.360 2.374 1.00 16.66 N ATOM 340 CA TYR A 23 -3.715 -2.739 2.311 1.00 16.66 C ATOM 341 C TYR A 23 -2.556 -3.680 2.224 1.00 16.66 C ATOM 342 O TYR A 23 -2.565 -4.821 2.684 1.00 16.66 O ATOM 343 CB TYR A 23 -3.542 -1.851 3.526 1.00 16.66 C ATOM 344 CG TYR A 23 -4.669 -0.865 3.484 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.984 -1.317 3.590 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.408 0.483 3.286 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.038 -0.419 3.510 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.457 1.389 3.197 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.779 0.943 3.310 1.00 50.00 C ATOM 350 OH TYR A 23 -7.821 1.842 3.228 1.00 50.00 O ATOM 0 H TYR A 23 -5.191 -3.904 3.218 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.701 -2.176 1.378 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.571 -2.437 4.444 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.578 -1.342 3.503 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.182 -2.369 3.735 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.388 0.828 3.201 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.056 -0.769 3.602 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.253 2.438 3.041 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.463 2.750 3.137 1.00 50.00 H new ATOM 360 N ILE A 24 -1.538 -3.089 1.669 1.00 16.66 N ATOM 361 CA ILE A 24 -0.237 -3.702 1.501 1.00 16.66 C ATOM 362 C ILE A 24 0.729 -2.785 2.226 1.00 16.66 C ATOM 363 O ILE A 24 0.702 -1.572 2.019 1.00 16.66 O ATOM 364 CB ILE A 24 0.148 -3.835 0.019 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.074 -2.471 -0.689 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.765 -4.844 -0.686 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.301 -1.818 -0.499 1.00 16.66 C ATOM 0 H ILE A 24 -1.584 -2.137 1.307 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.225 -4.716 1.900 1.00 16.66 H new ATOM 0 HB ILE A 24 1.175 -4.196 -0.032 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.849 -1.813 -0.296 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.274 -2.600 -1.753 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.477 -4.925 -1.734 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.669 -5.818 -0.207 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.800 -4.508 -0.619 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.321 -0.856 -1.011 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.072 -2.466 -0.915 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.488 -1.667 0.564 1.00 16.66 H new ATOM 379 N GLY A 25 1.514 -3.328 3.136 1.00 16.66 N ATOM 380 CA GLY A 25 2.385 -2.478 3.931 1.00 16.66 C ATOM 381 C GLY A 25 3.788 -2.292 3.373 1.00 16.66 C ATOM 382 O GLY A 25 4.547 -3.241 3.185 1.00 16.66 O ATOM 0 H GLY A 25 1.569 -4.326 3.342 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.918 -1.498 4.032 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.462 -2.899 4.933 1.00 16.66 H new ATOM 386 N CYS A 26 4.120 -1.022 3.180 1.00 16.66 N ATOM 387 CA CYS A 26 5.419 -0.600 2.720 1.00 16.66 C ATOM 388 C CYS A 26 6.491 -1.277 3.575 1.00 16.66 C ATOM 389 O CYS A 26 6.678 -0.915 4.736 1.00 16.66 O ATOM 390 CB CYS A 26 5.473 0.927 2.924 1.00 16.66 C ATOM 391 SG CYS A 26 6.441 1.787 1.610 1.00 16.66 S ATOM 0 H CYS A 26 3.476 -0.249 3.344 1.00 16.66 H new ATOM 0 HA CYS A 26 5.590 -0.863 1.676 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.458 1.323 2.940 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.915 1.144 3.896 1.00 16.66 H new ATOM 0 HG CYS A 26 7.647 1.302 1.572 1.00 16.66 H new ATOM 396 N ASP A 27 7.189 -2.254 3.012 1.00 16.66 N ATOM 397 CA ASP A 27 8.224 -2.947 3.768 1.00 16.66 C ATOM 398 C ASP A 27 9.254 -1.956 4.283 1.00 16.66 C ATOM 399 O ASP A 27 9.801 -2.128 5.372 1.00 16.66 O ATOM 400 CB ASP A 27 8.917 -4.002 2.904 1.00 25.00 C ATOM 401 CG ASP A 27 8.013 -5.219 2.738 1.00 25.00 C ATOM 402 OD1 ASP A 27 6.951 -5.228 3.338 1.00 25.00 O ATOM 403 OD2 ASP A 27 8.399 -6.126 2.020 1.00 25.00 O ATOM 0 H ASP A 27 7.062 -2.580 2.054 1.00 16.66 H new ATOM 0 HA ASP A 27 7.747 -3.444 4.613 1.00 16.66 H new ATOM 0 HB2 ASP A 27 9.158 -3.582 1.927 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.859 -4.299 3.365 1.00 25.00 H new ATOM 408 N ARG A 28 9.524 -0.924 3.490 1.00 16.66 N ATOM 409 CA ARG A 28 10.505 0.078 3.881 1.00 16.66 C ATOM 410 C ARG A 28 9.856 1.436 4.150 1.00 16.66 C ATOM 411 O ARG A 28 10.511 2.318 4.705 1.00 16.66 O ATOM 412 CB ARG A 28 11.581 0.235 2.790 1.00 16.66 C ATOM 413 CG ARG A 28 11.154 -0.508 1.521 1.00 16.66 C ATOM 414 CD ARG A 28 12.037 -0.067 0.350 1.00 50.00 C ATOM 415 NE ARG A 28 13.363 -0.667 0.465 1.00 50.00 N ATOM 416 CZ ARG A 28 13.619 -1.874 -0.033 1.00 50.00 C ATOM 417 NH1 ARG A 28 12.675 -2.545 -0.635 1.00 50.00 N ATOM 418 NH2 ARG A 28 14.813 -2.388 0.083 1.00 50.00 N ATOM 0 H ARG A 28 9.083 -0.762 2.585 1.00 16.66 H new ATOM 0 HA ARG A 28 10.966 -0.270 4.805 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.734 1.291 2.568 1.00 16.66 H new ATOM 0 HB3 ARG A 28 12.533 -0.157 3.148 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.240 -1.584 1.670 1.00 16.66 H new ATOM 0 HG3 ARG A 28 10.107 -0.300 1.300 1.00 16.66 H new ATOM 0 HD2 ARG A 28 11.577 -0.362 -0.593 1.00 50.00 H new ATOM 0 HD3 ARG A 28 12.121 1.020 0.338 1.00 50.00 H new ATOM 0 HE ARG A 28 14.107 -0.152 0.936 1.00 50.00 H new ATOM 0 HH11 ARG A 28 11.741 -2.144 -0.724 1.00 50.00 H new ATOM 0 HH12 ARG A 28 12.871 -3.470 -1.017 1.00 50.00 H new ATOM 0 HH21 ARG A 28 15.550 -1.864 0.555 1.00 50.00 H new ATOM 0 HH22 ARG A 28 15.009 -3.313 -0.299 1.00 50.00 H new ATOM 432 N CYS A 29 8.584 1.634 3.764 1.00 16.66 N ATOM 433 CA CYS A 29 7.961 2.922 4.004 1.00 16.66 C ATOM 434 C CYS A 29 6.881 2.831 5.075 1.00 16.66 C ATOM 435 O CYS A 29 6.097 3.763 5.250 1.00 16.66 O ATOM 436 CB CYS A 29 7.373 3.469 2.708 1.00 16.66 C ATOM 437 SG CYS A 29 6.944 2.098 1.517 1.00 16.66 S ATOM 0 H CYS A 29 7.996 0.940 3.303 1.00 16.66 H new ATOM 0 HA CYS A 29 8.731 3.604 4.366 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.479 4.052 2.931 1.00 16.66 H new ATOM 0 HB3 CYS A 29 8.087 4.147 2.241 1.00 16.66 H new ATOM 0 HG CYS A 29 6.501 2.610 0.407 1.00 16.66 H new ATOM 442 N GLN A 30 6.850 1.707 5.791 1.00 16.66 N ATOM 443 CA GLN A 30 5.868 1.502 6.856 1.00 16.66 C ATOM 444 C GLN A 30 4.575 2.253 6.562 1.00 16.66 C ATOM 445 O GLN A 30 4.103 3.043 7.378 1.00 16.66 O ATOM 446 CB GLN A 30 6.459 1.966 8.189 1.00 16.66 C ATOM 447 CG GLN A 30 6.660 3.488 8.204 1.00 16.66 C ATOM 448 CD GLN A 30 7.674 3.868 9.275 1.00 16.66 C ATOM 449 OE1 GLN A 30 7.386 3.776 10.468 1.00 16.66 O ATOM 450 NE2 GLN A 30 8.854 4.294 8.914 1.00 16.66 N ATOM 0 H GLN A 30 7.492 0.926 5.654 1.00 16.66 H new ATOM 0 HA GLN A 30 5.631 0.440 6.912 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.797 1.675 9.005 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.413 1.468 8.360 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.005 3.827 7.227 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.710 3.987 8.397 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.088 4.369 7.924 1.00 16.66 H new ATOM 0 HE22 GLN A 30 9.542 4.552 9.622 1.00 16.66 H new ATOM 459 N ASN A 31 4.014 2.019 5.382 1.00 16.66 N ATOM 460 CA ASN A 31 2.799 2.691 4.980 1.00 16.66 C ATOM 461 C ASN A 31 1.807 1.689 4.421 1.00 16.66 C ATOM 462 O ASN A 31 2.159 0.539 4.183 1.00 16.66 O ATOM 463 CB ASN A 31 3.158 3.713 3.932 1.00 16.66 C ATOM 464 CG ASN A 31 3.102 5.126 4.509 1.00 16.66 C ATOM 465 OD1 ASN A 31 2.054 5.562 4.985 1.00 50.00 O ATOM 466 ND2 ASN A 31 4.174 5.869 4.495 1.00 50.00 N ATOM 0 H ASN A 31 4.386 1.368 4.691 1.00 16.66 H new ATOM 0 HA ASN A 31 2.336 3.179 5.837 1.00 16.66 H new ATOM 0 HB2 ASN A 31 4.158 3.511 3.549 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.472 3.632 3.089 1.00 16.66 H new ATOM 0 HD21 ASN A 31 4.145 6.813 4.879 1.00 50.00 H new ATOM 0 HD22 ASN A 31 5.041 5.505 4.100 1.00 50.00 H new ATOM 473 N TRP A 32 0.553 2.105 4.264 1.00 16.66 N ATOM 474 CA TRP A 32 -0.475 1.184 3.793 1.00 16.66 C ATOM 475 C TRP A 32 -1.447 1.867 2.830 1.00 16.66 C ATOM 476 O TRP A 32 -1.918 2.968 3.092 1.00 16.66 O ATOM 477 CB TRP A 32 -1.177 0.691 5.055 1.00 16.66 C ATOM 478 CG TRP A 32 -0.311 1.162 6.145 1.00 16.66 C ATOM 479 CD1 TRP A 32 -0.351 2.358 6.756 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.828 0.490 6.638 1.00 16.66 C ATOM 481 NE1 TRP A 32 0.694 2.433 7.649 1.00 16.66 N ATOM 482 CE2 TRP A 32 1.459 1.294 7.600 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.351 -0.750 6.340 1.00 16.66 C ATOM 484 CZ2 TRP A 32 2.597 0.868 8.237 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.493 -1.183 6.967 1.00 16.66 C ATOM 486 CH2 TRP A 32 3.118 -0.377 7.910 1.00 16.66 C ATOM 0 H TRP A 32 0.229 3.054 4.452 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.048 0.358 3.224 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.184 1.100 5.139 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.273 -0.395 5.061 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -1.082 3.132 6.576 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.875 3.227 8.263 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.862 -1.381 5.613 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 3.078 1.489 8.978 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.906 -2.152 6.727 1.00 16.66 H new ATOM 0 HH2 TRP A 32 4.019 -0.723 8.394 1.00 16.66 H new ATOM 497 N TYR A 33 -1.727 1.216 1.701 1.00 16.66 N ATOM 498 CA TYR A 33 -2.641 1.796 0.699 1.00 16.66 C ATOM 499 C TYR A 33 -3.597 0.755 0.105 1.00 16.66 C ATOM 500 O TYR A 33 -3.247 -0.426 0.037 1.00 16.66 O ATOM 501 CB TYR A 33 -1.807 2.354 -0.462 1.00 16.66 C ATOM 502 CG TYR A 33 -0.374 2.528 -0.030 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.527 1.471 -0.192 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.056 3.736 0.528 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.856 1.619 0.206 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.385 3.885 0.923 1.00 16.66 C ATOM 507 CZ TYR A 33 2.284 2.831 0.766 1.00 50.00 C ATOM 508 OH TYR A 33 3.588 2.993 1.178 1.00 50.00 O ATOM 0 H TYR A 33 -1.346 0.303 1.454 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.226 2.565 1.203 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.859 1.678 -1.316 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.216 3.310 -0.788 1.00 16.66 H new ATOM 0 HD1 TYR A 33 0.194 0.540 -0.625 1.00 16.66 H new ATOM 0 HD2 TYR A 33 -0.640 4.552 0.653 1.00 16.66 H new ATOM 0 HE1 TYR A 33 2.553 0.803 0.083 1.00 16.66 H new ATOM 0 HE2 TYR A 33 1.719 4.819 1.351 1.00 16.66 H new ATOM 0 HH TYR A 33 3.949 3.822 0.801 1.00 50.00 H new ATOM 518 N HIS A 34 -4.775 1.193 -0.410 1.00 16.66 N ATOM 519 CA HIS A 34 -5.641 0.238 -1.070 1.00 16.66 C ATOM 520 C HIS A 34 -4.823 -0.300 -2.231 1.00 16.66 C ATOM 521 O HIS A 34 -4.012 0.431 -2.816 1.00 16.66 O ATOM 522 CB HIS A 34 -6.950 0.829 -1.666 1.00 16.66 C ATOM 523 CG HIS A 34 -7.428 2.107 -1.008 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.615 3.207 -0.723 1.00 16.66 N ATOM 525 CD2 HIS A 34 -8.696 2.484 -0.642 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.424 4.168 -0.207 1.00 16.66 C ATOM 527 NE2 HIS A 34 -8.688 3.772 -0.139 1.00 16.66 N ATOM 0 H HIS A 34 -5.116 2.154 -0.376 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.957 -0.496 -0.329 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.795 1.020 -2.728 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.738 0.080 -1.588 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -5.608 3.275 -0.873 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -9.575 1.863 -0.734 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.079 5.141 0.111 1.00 16.66 H new ATOM 536 N GLY A 35 -5.012 -1.550 -2.575 1.00 16.66 N ATOM 537 CA GLY A 35 -4.244 -2.104 -3.674 1.00 16.66 C ATOM 538 C GLY A 35 -4.293 -1.188 -4.882 1.00 16.66 C ATOM 539 O GLY A 35 -3.260 -0.826 -5.442 1.00 16.66 O ATOM 0 H GLY A 35 -5.669 -2.190 -2.129 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.209 -2.249 -3.364 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.637 -3.085 -3.940 1.00 16.66 H new ATOM 543 N ARG A 36 -5.494 -0.804 -5.274 1.00 16.66 N ATOM 544 CA ARG A 36 -5.654 0.084 -6.411 1.00 16.66 C ATOM 545 C ARG A 36 -5.245 1.489 -6.030 1.00 16.66 C ATOM 546 O ARG A 36 -4.974 2.323 -6.893 1.00 16.66 O ATOM 547 CB ARG A 36 -7.097 0.062 -6.929 1.00 16.66 C ATOM 548 CG ARG A 36 -8.082 0.337 -5.780 1.00 16.66 C ATOM 549 CD ARG A 36 -8.198 1.846 -5.519 1.00 50.00 C ATOM 550 NE ARG A 36 -9.542 2.173 -5.058 1.00 50.00 N ATOM 551 CZ ARG A 36 -10.526 2.409 -5.920 1.00 50.00 C ATOM 552 NH1 ARG A 36 -10.296 2.351 -7.204 1.00 50.00 N ATOM 553 NH2 ARG A 36 -11.721 2.699 -5.484 1.00 50.00 N ATOM 0 H ARG A 36 -6.365 -1.090 -4.827 1.00 16.66 H new ATOM 0 HA ARG A 36 -5.007 -0.266 -7.216 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.221 0.812 -7.711 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.314 -0.907 -7.379 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -9.062 -0.071 -6.028 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.745 -0.169 -4.876 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.465 2.151 -4.772 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.973 2.399 -6.431 1.00 50.00 H new ATOM 0 HE ARG A 36 -9.730 2.222 -4.057 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -9.362 2.125 -7.545 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -11.051 2.532 -7.866 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.901 2.745 -4.481 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -12.475 2.880 -6.146 1.00 50.00 H new ATOM 567 N CYS A 37 -5.198 1.751 -4.732 1.00 16.66 N ATOM 568 CA CYS A 37 -4.815 3.067 -4.270 1.00 16.66 C ATOM 569 C CYS A 37 -3.523 3.475 -4.952 1.00 16.66 C ATOM 570 O CYS A 37 -3.284 4.652 -5.219 1.00 16.66 O ATOM 571 CB CYS A 37 -4.608 3.059 -2.757 1.00 16.66 C ATOM 572 SG CYS A 37 -4.908 4.729 -2.065 1.00 16.66 S ATOM 0 H CYS A 37 -5.417 1.080 -3.996 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.607 3.775 -4.513 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.284 2.340 -2.295 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.593 2.738 -2.524 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.837 4.662 -1.158 1.00 16.66 H new ATOM 577 N VAL A 38 -2.692 2.476 -5.224 1.00 16.66 N ATOM 578 CA VAL A 38 -1.409 2.711 -5.872 1.00 16.66 C ATOM 579 C VAL A 38 -1.359 2.059 -7.251 1.00 16.66 C ATOM 580 O VAL A 38 -0.285 1.864 -7.819 1.00 16.66 O ATOM 581 CB VAL A 38 -0.299 2.181 -4.972 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.564 2.690 -3.567 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.309 0.654 -4.940 1.00 16.66 C ATOM 0 H VAL A 38 -2.883 1.498 -5.006 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.272 3.782 -6.023 1.00 16.66 H new ATOM 0 HB VAL A 38 0.666 2.517 -5.350 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.215 2.328 -2.896 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.563 3.780 -3.569 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.534 2.328 -3.226 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.492 0.298 -4.292 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.268 0.304 -4.558 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.158 0.268 -5.948 1.00 16.66 H new ATOM 593 N GLY A 39 -2.535 1.747 -7.791 1.00 16.66 N ATOM 594 CA GLY A 39 -2.622 1.141 -9.119 1.00 16.66 C ATOM 595 C GLY A 39 -2.015 -0.249 -9.137 1.00 16.66 C ATOM 596 O GLY A 39 -1.230 -0.584 -10.025 1.00 16.66 O ATOM 0 H GLY A 39 -3.434 1.902 -7.335 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.666 1.087 -9.428 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -2.108 1.773 -9.843 1.00 16.66 H new ATOM 600 N ILE A 40 -2.365 -1.042 -8.142 1.00 16.66 N ATOM 601 CA ILE A 40 -1.835 -2.391 -8.027 1.00 16.66 C ATOM 602 C ILE A 40 -2.936 -3.430 -8.237 1.00 16.66 C ATOM 603 O ILE A 40 -4.124 -3.116 -8.159 1.00 16.66 O ATOM 604 CB ILE A 40 -1.211 -2.541 -6.631 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.238 -3.051 -6.749 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.059 -3.483 -5.767 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.622 -3.843 -5.501 1.00 16.66 C ATOM 0 H ILE A 40 -3.014 -0.777 -7.401 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.081 -2.558 -8.796 1.00 16.66 H new ATOM 0 HB ILE A 40 -1.190 -1.565 -6.145 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.339 -3.680 -7.633 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.918 -2.209 -6.878 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.605 -3.580 -4.781 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -3.065 -3.076 -5.665 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.111 -4.463 -6.241 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.648 -4.198 -5.597 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.540 -3.202 -4.624 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.048 -4.696 -5.391 1.00 16.66 H new ATOM 619 N LEU A 41 -2.531 -4.674 -8.483 1.00 16.66 N ATOM 620 CA LEU A 41 -3.492 -5.750 -8.677 1.00 16.66 C ATOM 621 C LEU A 41 -4.389 -5.878 -7.456 1.00 16.66 C ATOM 622 O LEU A 41 -4.109 -5.317 -6.396 1.00 16.66 O ATOM 623 CB LEU A 41 -2.810 -7.087 -8.977 1.00 25.00 C ATOM 624 CG LEU A 41 -2.384 -7.138 -10.448 1.00 25.00 C ATOM 625 CD1 LEU A 41 -1.302 -6.089 -10.709 1.00 50.00 C ATOM 626 CD2 LEU A 41 -1.829 -8.529 -10.766 1.00 50.00 C ATOM 0 H LEU A 41 -1.554 -4.957 -8.552 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.098 -5.493 -9.546 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -1.940 -7.214 -8.333 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.491 -7.909 -8.758 1.00 25.00 H new ATOM 0 HG LEU A 41 -3.247 -6.932 -11.082 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.002 -6.129 -11.756 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.694 -5.098 -10.481 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.438 -6.292 -10.076 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.525 -8.569 -11.812 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -0.967 -8.731 -10.130 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.599 -9.278 -10.583 1.00 50.00 H new ATOM 638 N GLN A 42 -5.483 -6.592 -7.632 1.00 16.66 N ATOM 639 CA GLN A 42 -6.459 -6.773 -6.566 1.00 16.66 C ATOM 640 C GLN A 42 -5.992 -7.822 -5.574 1.00 16.66 C ATOM 641 O GLN A 42 -5.884 -7.561 -4.376 1.00 16.66 O ATOM 642 CB GLN A 42 -7.791 -7.191 -7.203 1.00 16.66 C ATOM 643 CG GLN A 42 -8.639 -8.019 -6.226 1.00 16.66 C ATOM 644 CD GLN A 42 -9.533 -8.971 -7.012 1.00 25.00 C ATOM 645 OE1 GLN A 42 -9.034 -9.606 -8.039 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.706 -9.142 -6.685 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.723 -7.060 -8.506 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.581 -5.839 -6.017 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.346 -6.304 -7.508 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.599 -7.772 -8.105 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -7.992 -8.582 -5.553 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.247 -7.360 -5.606 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.090 -8.643 -5.882 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.295 -9.783 -7.217 1.00 25.00 H new ATOM 655 N SER A 43 -5.714 -9.008 -6.086 1.00 16.66 N ATOM 656 CA SER A 43 -5.254 -10.095 -5.246 1.00 16.66 C ATOM 657 C SER A 43 -3.839 -9.808 -4.789 1.00 16.66 C ATOM 658 O SER A 43 -3.332 -10.442 -3.865 1.00 16.66 O ATOM 659 CB SER A 43 -5.299 -11.414 -6.017 1.00 50.00 C ATOM 660 OG SER A 43 -6.647 -11.716 -6.352 1.00 50.00 O ATOM 0 H SER A 43 -5.799 -9.241 -7.076 1.00 16.66 H new ATOM 0 HA SER A 43 -5.906 -10.180 -4.377 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.695 -11.341 -6.921 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.874 -12.216 -5.414 1.00 50.00 H new ATOM 0 HG SER A 43 -6.679 -12.561 -6.848 1.00 50.00 H new ATOM 666 N GLU A 44 -3.201 -8.855 -5.465 1.00 16.66 N ATOM 667 CA GLU A 44 -1.827 -8.503 -5.153 1.00 16.66 C ATOM 668 C GLU A 44 -1.611 -8.418 -3.660 1.00 16.66 C ATOM 669 O GLU A 44 -0.485 -8.472 -3.192 1.00 16.66 O ATOM 670 CB GLU A 44 -1.416 -7.189 -5.820 1.00 16.66 C ATOM 671 CG GLU A 44 -0.103 -7.424 -6.592 1.00 16.66 C ATOM 672 CD GLU A 44 0.245 -6.221 -7.452 1.00 25.00 C ATOM 673 OE1 GLU A 44 -0.646 -5.444 -7.727 1.00 50.00 O ATOM 674 OE2 GLU A 44 1.400 -6.095 -7.825 1.00 50.00 O ATOM 0 H GLU A 44 -3.615 -8.318 -6.227 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.196 -9.297 -5.551 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.198 -6.847 -6.498 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.281 -6.409 -5.070 1.00 16.66 H new ATOM 0 HG2 GLU A 44 0.707 -7.619 -5.889 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.200 -8.309 -7.221 1.00 16.66 H new ATOM 681 N ALA A 45 -2.686 -8.276 -2.919 1.00 16.66 N ATOM 682 CA ALA A 45 -2.577 -8.188 -1.478 1.00 16.66 C ATOM 683 C ALA A 45 -2.129 -9.525 -0.873 1.00 16.66 C ATOM 684 O ALA A 45 -1.251 -9.561 -0.011 1.00 16.66 O ATOM 685 CB ALA A 45 -3.932 -7.779 -0.902 1.00 25.00 C ATOM 0 H ALA A 45 -3.637 -8.219 -3.283 1.00 16.66 H new ATOM 0 HA ALA A 45 -1.824 -7.441 -1.226 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -3.860 -7.710 0.183 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.223 -6.810 -1.309 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.681 -8.524 -1.169 1.00 25.00 H new ATOM 691 N GLU A 46 -2.763 -10.618 -1.304 1.00 16.66 N ATOM 692 CA GLU A 46 -2.448 -11.950 -0.767 1.00 16.66 C ATOM 693 C GLU A 46 -1.315 -12.674 -1.503 1.00 16.66 C ATOM 694 O GLU A 46 -0.449 -13.281 -0.872 1.00 16.66 O ATOM 695 CB GLU A 46 -3.709 -12.818 -0.797 1.00 25.00 C ATOM 696 CG GLU A 46 -3.443 -14.143 -0.076 1.00 25.00 C ATOM 697 CD GLU A 46 -4.672 -15.042 -0.173 1.00 25.00 C ATOM 698 OE1 GLU A 46 -5.635 -14.630 -0.798 1.00 50.00 O ATOM 699 OE2 GLU A 46 -4.631 -16.129 0.381 1.00 50.00 O ATOM 0 H GLU A 46 -3.492 -10.611 -2.017 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.096 -11.793 0.253 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.535 -12.292 -0.318 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.007 -13.008 -1.828 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -2.581 -14.642 -0.519 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -3.200 -13.956 0.970 1.00 25.00 H new ATOM 706 N LEU A 47 -1.355 -12.658 -2.824 1.00 16.66 N ATOM 707 CA LEU A 47 -0.359 -13.370 -3.631 1.00 16.66 C ATOM 708 C LEU A 47 1.069 -12.968 -3.296 1.00 16.66 C ATOM 709 O LEU A 47 1.992 -13.766 -3.455 1.00 16.66 O ATOM 710 CB LEU A 47 -0.633 -13.122 -5.115 1.00 16.66 C ATOM 711 CG LEU A 47 -0.890 -11.627 -5.323 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.427 -10.842 -5.204 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.540 -11.379 -6.693 1.00 16.66 C ATOM 0 H LEU A 47 -2.062 -12.163 -3.367 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.453 -14.431 -3.399 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.217 -13.447 -5.716 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.495 -13.703 -5.442 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.575 -11.280 -4.550 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.232 -9.780 -5.354 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.854 -10.996 -4.213 1.00 16.66 H new ATOM 0 HD13 LEU A 47 1.129 -11.192 -5.961 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -1.716 -10.311 -6.824 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -0.877 -11.737 -7.480 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.489 -11.912 -6.747 1.00 16.66 H new ATOM 725 N ILE A 48 1.260 -11.748 -2.831 1.00 16.66 N ATOM 726 CA ILE A 48 2.599 -11.299 -2.484 1.00 16.66 C ATOM 727 C ILE A 48 2.914 -11.714 -1.070 1.00 16.66 C ATOM 728 O ILE A 48 2.073 -12.259 -0.355 1.00 16.66 O ATOM 729 CB ILE A 48 2.742 -9.780 -2.564 1.00 25.00 C ATOM 730 CG1 ILE A 48 1.559 -9.149 -1.853 1.00 25.00 C ATOM 731 CG2 ILE A 48 2.798 -9.293 -4.018 1.00 25.00 C ATOM 732 CD1 ILE A 48 1.731 -9.243 -0.352 1.00 25.00 C ATOM 0 H ILE A 48 0.521 -11.060 -2.686 1.00 16.66 H new ATOM 0 HA ILE A 48 3.283 -11.753 -3.201 1.00 16.66 H new ATOM 0 HB ILE A 48 3.678 -9.488 -2.087 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.464 -8.104 -2.149 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.638 -9.650 -2.152 1.00 25.00 H new ATOM 0 HG21 ILE A 48 2.900 -8.208 -4.035 1.00 25.00 H new ATOM 0 HG22 ILE A 48 3.653 -9.745 -4.521 1.00 25.00 H new ATOM 0 HG23 ILE A 48 1.881 -9.579 -4.533 1.00 25.00 H new ATOM 0 HD11 ILE A 48 0.874 -8.786 0.142 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.802 -10.290 -0.059 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.641 -8.721 -0.057 1.00 25.00 H new ATOM 744 N ASP A 49 4.143 -11.469 -0.690 1.00 25.00 N ATOM 745 CA ASP A 49 4.614 -11.829 0.626 1.00 25.00 C ATOM 746 C ASP A 49 5.460 -10.707 1.214 1.00 25.00 C ATOM 747 O ASP A 49 5.178 -10.209 2.304 1.00 25.00 O ATOM 748 CB ASP A 49 5.425 -13.085 0.463 1.00 25.00 C ATOM 749 CG ASP A 49 5.993 -13.544 1.801 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.623 -12.963 2.808 1.00 50.00 O ATOM 751 OD2 ASP A 49 6.788 -14.467 1.800 1.00 50.00 O ATOM 0 H ASP A 49 4.842 -11.017 -1.279 1.00 25.00 H new ATOM 0 HA ASP A 49 3.783 -11.992 1.312 1.00 25.00 H new ATOM 0 HB2 ASP A 49 4.802 -13.872 0.039 1.00 25.00 H new ATOM 0 HB3 ASP A 49 6.239 -12.908 -0.241 1.00 25.00 H new ATOM 756 N GLU A 50 6.475 -10.288 0.466 1.00 16.66 N ATOM 757 CA GLU A 50 7.328 -9.199 0.893 1.00 16.66 C ATOM 758 C GLU A 50 6.937 -7.970 0.107 1.00 16.66 C ATOM 759 O GLU A 50 7.763 -7.366 -0.576 1.00 16.66 O ATOM 760 CB GLU A 50 8.801 -9.526 0.639 1.00 50.00 C ATOM 761 CG GLU A 50 9.266 -10.611 1.612 1.00 50.00 C ATOM 762 CD GLU A 50 8.761 -11.978 1.161 1.00 50.00 C ATOM 763 OE1 GLU A 50 8.432 -12.111 -0.006 1.00 50.00 O ATOM 764 OE2 GLU A 50 8.713 -12.872 1.990 1.00 50.00 O ATOM 0 H GLU A 50 6.722 -10.690 -0.438 1.00 16.66 H new ATOM 0 HA GLU A 50 7.203 -9.033 1.963 1.00 16.66 H new ATOM 0 HB2 GLU A 50 8.936 -9.864 -0.388 1.00 50.00 H new ATOM 0 HB3 GLU A 50 9.409 -8.629 0.762 1.00 50.00 H new ATOM 0 HG2 GLU A 50 10.355 -10.618 1.667 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.898 -10.392 2.614 1.00 50.00 H new ATOM 771 N TYR A 51 5.663 -7.608 0.194 1.00 16.66 N ATOM 772 CA TYR A 51 5.188 -6.461 -0.532 1.00 16.66 C ATOM 773 C TYR A 51 5.842 -5.219 -0.007 1.00 16.66 C ATOM 774 O TYR A 51 6.020 -5.046 1.196 1.00 16.66 O ATOM 775 CB TYR A 51 3.681 -6.284 -0.395 1.00 16.66 C ATOM 776 CG TYR A 51 3.356 -4.873 -0.824 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.505 -3.817 0.088 1.00 16.66 C ATOM 778 CD2 TYR A 51 2.938 -4.612 -2.132 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.233 -2.504 -0.308 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.664 -3.296 -2.526 1.00 16.66 C ATOM 781 CZ TYR A 51 2.812 -2.245 -1.618 1.00 16.66 C ATOM 782 OH TYR A 51 2.532 -0.954 -2.013 1.00 16.66 O ATOM 0 H TYR A 51 4.959 -8.089 0.753 1.00 16.66 H new ATOM 0 HA TYR A 51 5.435 -6.625 -1.581 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.151 -7.006 -1.016 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.366 -6.455 0.634 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.830 -4.019 1.098 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.827 -5.423 -2.837 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.347 -1.692 0.395 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.337 -3.093 -3.535 1.00 16.66 H new ATOM 0 HH TYR A 51 2.120 -0.467 -1.269 1.00 16.66 H new ATOM 792 N VAL A 52 6.154 -4.343 -0.927 1.00 16.66 N ATOM 793 CA VAL A 52 6.751 -3.080 -0.578 1.00 16.66 C ATOM 794 C VAL A 52 5.937 -1.964 -1.174 1.00 16.66 C ATOM 795 O VAL A 52 5.237 -2.151 -2.167 1.00 16.66 O ATOM 796 CB VAL A 52 8.188 -2.988 -1.053 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.806 -1.726 -0.426 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.947 -4.265 -0.621 1.00 50.00 C ATOM 0 H VAL A 52 6.004 -4.482 -1.926 1.00 16.66 H new ATOM 0 HA VAL A 52 6.760 -2.995 0.509 1.00 16.66 H new ATOM 0 HB VAL A 52 8.248 -2.916 -2.139 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.843 -1.630 -0.748 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.244 -0.848 -0.745 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.770 -1.804 0.661 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.981 -4.205 -0.959 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.925 -4.351 0.465 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.470 -5.139 -1.064 1.00 50.00 H new ATOM 808 N CYS A 53 6.021 -0.807 -0.559 1.00 16.66 N ATOM 809 CA CYS A 53 5.289 0.315 -1.009 1.00 16.66 C ATOM 810 C CYS A 53 6.012 0.972 -2.133 1.00 16.66 C ATOM 811 O CYS A 53 7.213 0.783 -2.320 1.00 16.66 O ATOM 812 CB CYS A 53 5.077 1.298 0.122 1.00 16.66 C ATOM 813 SG CYS A 53 6.671 1.708 0.989 1.00 16.66 S ATOM 0 H CYS A 53 6.601 -0.635 0.262 1.00 16.66 H new ATOM 0 HA CYS A 53 4.313 -0.020 -1.360 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.631 2.212 -0.270 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.370 0.880 0.839 1.00 16.66 H new ATOM 0 HG CYS A 53 6.462 1.782 2.270 1.00 16.66 H new ATOM 818 N PRO A 54 5.307 1.721 -2.887 1.00 16.66 N ATOM 819 CA PRO A 54 5.879 2.417 -4.042 1.00 16.66 C ATOM 820 C PRO A 54 6.589 3.696 -3.627 1.00 16.66 C ATOM 821 O PRO A 54 7.523 4.149 -4.288 1.00 16.66 O ATOM 822 CB PRO A 54 4.637 2.661 -4.858 1.00 16.66 C ATOM 823 CG PRO A 54 3.598 2.988 -3.860 1.00 16.66 C ATOM 824 CD PRO A 54 3.860 2.012 -2.733 1.00 16.66 C ATOM 0 HA PRO A 54 6.654 1.870 -4.580 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.780 3.479 -5.564 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.365 1.781 -5.440 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.679 4.021 -3.522 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.596 2.865 -4.271 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.635 2.447 -1.759 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.253 1.112 -2.827 1.00 16.66 H new ATOM 832 N GLN A 55 6.161 4.250 -2.499 1.00 16.66 N ATOM 833 CA GLN A 55 6.785 5.451 -1.968 1.00 16.66 C ATOM 834 C GLN A 55 8.128 5.085 -1.356 1.00 16.66 C ATOM 835 O GLN A 55 9.074 5.873 -1.375 1.00 16.66 O ATOM 836 CB GLN A 55 5.892 6.094 -0.902 1.00 16.66 C ATOM 837 CG GLN A 55 4.554 6.504 -1.522 1.00 16.66 C ATOM 838 CD GLN A 55 4.783 7.507 -2.650 1.00 50.00 C ATOM 839 OE1 GLN A 55 5.470 8.508 -2.462 1.00 50.00 O ATOM 840 NE2 GLN A 55 4.242 7.293 -3.819 1.00 50.00 N ATOM 0 H GLN A 55 5.389 3.888 -1.939 1.00 16.66 H new ATOM 0 HA GLN A 55 6.927 6.166 -2.778 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.724 5.393 -0.084 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.388 6.966 -0.477 1.00 16.66 H new ATOM 0 HG2 GLN A 55 4.038 5.624 -1.907 1.00 16.66 H new ATOM 0 HG3 GLN A 55 3.911 6.943 -0.760 1.00 16.66 H new ATOM 0 HE21 GLN A 55 3.672 6.461 -3.973 1.00 50.00 H new ATOM 0 HE22 GLN A 55 4.389 7.958 -4.579 1.00 50.00 H new ATOM 849 N CYS A 56 8.193 3.875 -0.806 1.00 16.66 N ATOM 850 CA CYS A 56 9.414 3.392 -0.177 1.00 16.66 C ATOM 851 C CYS A 56 10.524 3.217 -1.207 1.00 16.66 C ATOM 852 O CYS A 56 11.691 3.491 -0.926 1.00 16.66 O ATOM 853 CB CYS A 56 9.167 2.043 0.501 1.00 16.66 C ATOM 854 SG CYS A 56 7.403 1.883 1.007 1.00 16.66 S ATOM 0 H CYS A 56 7.416 3.215 -0.784 1.00 16.66 H new ATOM 0 HA CYS A 56 9.717 4.133 0.563 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.430 1.234 -0.181 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.812 1.946 1.375 1.00 16.66 H new ATOM 0 HG CYS A 56 7.147 0.643 1.302 1.00 16.66 H new ATOM 859 N GLN A 57 10.160 2.740 -2.393 1.00 16.66 N ATOM 860 CA GLN A 57 11.148 2.518 -3.438 1.00 16.66 C ATOM 861 C GLN A 57 11.993 3.767 -3.621 1.00 16.66 C ATOM 862 O GLN A 57 13.211 3.688 -3.785 1.00 16.66 O ATOM 863 CB GLN A 57 10.454 2.162 -4.753 1.00 25.00 C ATOM 864 CG GLN A 57 9.713 0.834 -4.599 1.00 25.00 C ATOM 865 CD GLN A 57 9.134 0.401 -5.942 1.00 50.00 C ATOM 866 OE1 GLN A 57 9.298 1.165 -6.988 1.00 50.00 O flip ATOM 867 NE2 GLN A 57 8.518 -0.659 -6.041 1.00 50.00 N flip ATOM 0 H GLN A 57 9.202 2.503 -2.651 1.00 16.66 H new ATOM 0 HA GLN A 57 11.792 1.689 -3.145 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.754 2.950 -5.032 1.00 25.00 H new ATOM 0 HB3 GLN A 57 11.188 2.089 -5.555 1.00 25.00 H new ATOM 0 HG2 GLN A 57 10.394 0.070 -4.224 1.00 25.00 H new ATOM 0 HG3 GLN A 57 8.914 0.937 -3.865 1.00 25.00 H new ATOM 0 HE21 GLN A 57 8.392 -1.254 -5.222 1.00 50.00 H new ATOM 0 HE22 GLN A 57 8.134 -0.943 -6.942 1.00 50.00 H new ATOM 876 N SER A 58 11.347 4.925 -3.562 1.00 25.00 N ATOM 877 CA SER A 58 12.060 6.184 -3.691 1.00 25.00 C ATOM 878 C SER A 58 12.860 6.443 -2.420 1.00 25.00 C ATOM 879 O SER A 58 13.903 7.094 -2.448 1.00 25.00 O ATOM 880 CB SER A 58 11.074 7.328 -3.927 1.00 50.00 C ATOM 881 OG SER A 58 10.303 7.533 -2.749 1.00 50.00 O ATOM 0 H SER A 58 10.340 5.016 -3.427 1.00 25.00 H new ATOM 0 HA SER A 58 12.737 6.127 -4.543 1.00 25.00 H new ATOM 0 HB2 SER A 58 11.612 8.240 -4.187 1.00 50.00 H new ATOM 0 HB3 SER A 58 10.421 7.093 -4.767 1.00 50.00 H new ATOM 0 HG SER A 58 10.035 6.666 -2.378 1.00 50.00 H new ATOM 887 N THR A 59 12.352 5.923 -1.303 1.00 50.00 N ATOM 888 CA THR A 59 13.017 6.095 -0.017 1.00 50.00 C ATOM 889 C THR A 59 14.274 5.234 0.060 1.00 50.00 C ATOM 890 O THR A 59 15.363 5.741 0.327 1.00 50.00 O ATOM 891 CB THR A 59 12.065 5.713 1.118 1.00 50.00 C ATOM 892 OG1 THR A 59 10.816 6.363 0.924 1.00 50.00 O ATOM 893 CG2 THR A 59 12.661 6.148 2.459 1.00 50.00 C ATOM 0 H THR A 59 11.488 5.383 -1.265 1.00 50.00 H new ATOM 0 HA THR A 59 13.303 7.142 0.084 1.00 50.00 H new ATOM 0 HB THR A 59 11.920 4.633 1.120 1.00 50.00 H new ATOM 0 HG1 THR A 59 10.401 6.035 0.099 1.00 50.00 H new ATOM 0 HG21 THR A 59 11.981 5.875 3.265 1.00 50.00 H new ATOM 0 HG22 THR A 59 13.620 5.652 2.609 1.00 50.00 H new ATOM 0 HG23 THR A 59 12.808 7.228 2.459 1.00 50.00 H new ATOM 901 N GLU A 60 14.121 3.928 -0.175 1.00 50.00 N ATOM 902 CA GLU A 60 15.263 3.017 -0.126 1.00 50.00 C ATOM 903 C GLU A 60 15.339 2.176 -1.395 1.00 50.00 C ATOM 904 O GLU A 60 14.331 1.955 -2.068 1.00 50.00 O ATOM 905 CB GLU A 60 15.152 2.101 1.092 1.00 50.00 C ATOM 906 CG GLU A 60 15.155 2.943 2.369 1.00 50.00 C ATOM 907 CD GLU A 60 15.127 2.034 3.594 1.00 50.00 C ATOM 908 OE1 GLU A 60 14.941 0.841 3.417 1.00 50.00 O ATOM 909 OE2 GLU A 60 15.293 2.545 4.690 1.00 50.00 O ATOM 0 H GLU A 60 13.230 3.484 -0.398 1.00 50.00 H new ATOM 0 HA GLU A 60 16.172 3.614 -0.048 1.00 50.00 H new ATOM 0 HB2 GLU A 60 14.236 1.512 1.035 1.00 50.00 H new ATOM 0 HB3 GLU A 60 15.984 1.397 1.107 1.00 50.00 H new ATOM 0 HG2 GLU A 60 16.043 3.575 2.395 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.290 3.607 2.379 1.00 50.00 H new ATOM 916 N ASP A 61 16.543 1.706 -1.715 1.00 50.00 N ATOM 917 CA ASP A 61 16.749 0.886 -2.905 1.00 50.00 C ATOM 918 C ASP A 61 17.553 -0.362 -2.558 1.00 50.00 C ATOM 919 O ASP A 61 18.198 -0.426 -1.511 1.00 50.00 O ATOM 920 CB ASP A 61 17.492 1.693 -3.972 1.00 50.00 C ATOM 921 CG ASP A 61 16.615 2.839 -4.464 1.00 50.00 C ATOM 922 OD1 ASP A 61 15.435 2.831 -4.153 1.00 50.00 O ATOM 923 OD2 ASP A 61 17.135 3.707 -5.145 1.00 50.00 O ATOM 0 H ASP A 61 17.387 1.878 -1.169 1.00 50.00 H new ATOM 0 HA ASP A 61 15.775 0.584 -3.291 1.00 50.00 H new ATOM 0 HB2 ASP A 61 18.422 2.086 -3.560 1.00 50.00 H new ATOM 0 HB3 ASP A 61 17.762 1.046 -4.807 1.00 50.00 H new ATOM 928 N ALA A 62 17.510 -1.354 -3.442 1.00 50.00 N ATOM 929 CA ALA A 62 18.239 -2.596 -3.217 1.00 50.00 C ATOM 930 C ALA A 62 17.721 -3.305 -1.970 1.00 50.00 C ATOM 931 O ALA A 62 18.465 -4.089 -1.404 1.00 0.00 O ATOM 932 CB ALA A 62 19.733 -2.304 -3.058 1.00 50.00 C ATOM 933 OXT ALA A 62 16.586 -3.052 -1.597 1.00 0.00 O ATOM 0 H ALA A 62 16.982 -1.322 -4.314 1.00 50.00 H new ATOM 0 HA ALA A 62 18.086 -3.245 -4.079 1.00 50.00 H new ATOM 0 HB1 ALA A 62 20.270 -3.237 -2.890 1.00 50.00 H new ATOM 0 HB2 ALA A 62 20.109 -1.827 -3.963 1.00 50.00 H new ATOM 0 HB3 ALA A 62 19.885 -1.640 -2.207 1.00 50.00 H new TER 939 ALA A 62