USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 430 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 4 TYR OH : rot 30:sc= 0.0998 USER MOD Set 1.2: A 56 LYS NZ :NH3+ -143:sc= 0.0457 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ -116:sc= 0.75 (180deg=-1.54!) USER MOD Single : A 5 ASN :FLIP amide:sc= -1.66! C(o=-2.7!,f=-1.7!) USER MOD Single : A 6 HIS : no HD1:sc= -8.97! C(o=-9!,f=-18!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00405 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0392 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0497 USER MOD Single : A 18 GLN : amide:sc= -1.95! X(o=-2!,f=-1.5) USER MOD Single : A 21 SER OG : rot 180:sc= -1.23! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -172:sc= -2.09 (180deg=-2.29) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.36! C(o=-3!,f=-1.4!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.28 USER MOD Single : A 31 ASN : amide:sc= -1.36 K(o=-1.4,f=-3.1) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 74:sc= 1.04 USER MOD Single : A 58 ASN : amide:sc= -7.92! C(o=-7.9!,f=-24!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.039 11.259 3.980 1.00 0.00 N ATOM 2 CA ARG A 1 1.540 12.232 2.967 1.00 0.00 C ATOM 3 C ARG A 1 0.309 11.637 2.272 1.00 0.00 C ATOM 4 O ARG A 1 -0.347 10.769 2.808 1.00 0.00 O ATOM 5 CB ARG A 1 2.668 12.522 1.959 1.00 0.00 C ATOM 6 CG ARG A 1 2.573 11.619 0.718 1.00 0.00 C ATOM 7 CD ARG A 1 3.954 11.074 0.359 1.00 0.00 C ATOM 8 NE ARG A 1 4.835 12.151 -0.196 1.00 0.00 N ATOM 9 CZ ARG A 1 4.773 13.382 0.249 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.032 13.646 1.499 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.503 14.357 -0.572 1.00 0.00 N ATOM 0 H1 ARG A 1 1.950 11.671 4.931 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.478 10.385 3.927 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.038 11.041 3.790 1.00 0.00 H new ATOM 0 HA ARG A 1 1.249 13.171 3.438 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.621 13.567 1.652 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.634 12.375 2.442 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.887 10.794 0.910 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.166 12.183 -0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.419 10.641 1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.852 10.271 -0.372 1.00 0.00 H new ATOM 0 HE ARG A 1 5.498 11.921 -0.937 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.285 12.892 2.138 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.982 14.607 1.838 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.340 14.162 -1.560 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.454 15.316 -0.227 1.00 0.00 H new ATOM 27 N ILE A 2 -0.006 12.066 1.079 1.00 0.00 N ATOM 28 CA ILE A 2 -1.189 11.474 0.395 1.00 0.00 C ATOM 29 C ILE A 2 -0.779 10.204 -0.320 1.00 0.00 C ATOM 30 O ILE A 2 -0.158 10.250 -1.355 1.00 0.00 O ATOM 31 CB ILE A 2 -1.758 12.442 -0.638 1.00 0.00 C ATOM 32 CG1 ILE A 2 -2.420 13.593 0.098 1.00 0.00 C ATOM 33 CG2 ILE A 2 -2.804 11.717 -1.493 1.00 0.00 C ATOM 34 CD1 ILE A 2 -1.409 14.724 0.299 1.00 0.00 C ATOM 0 H ILE A 2 0.494 12.786 0.558 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.946 11.263 1.150 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.962 12.815 -1.283 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.278 13.955 -0.469 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.796 13.252 1.063 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.212 12.407 -2.232 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.337 10.874 -2.003 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.608 11.353 -0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.886 15.549 0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.565 14.358 0.884 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.054 15.072 -0.671 1.00 0.00 H new ATOM 46 N CYS A 3 -1.136 9.070 0.201 1.00 0.00 N ATOM 47 CA CYS A 3 -0.769 7.821 -0.511 1.00 0.00 C ATOM 48 C CYS A 3 -2.047 7.111 -0.956 1.00 0.00 C ATOM 49 O CYS A 3 -3.138 7.507 -0.598 1.00 0.00 O ATOM 50 CB CYS A 3 0.065 6.903 0.389 1.00 0.00 C ATOM 51 SG CYS A 3 1.653 7.690 0.758 1.00 0.00 S ATOM 0 H CYS A 3 -1.655 8.953 1.071 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.163 8.070 -1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.474 6.697 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.229 5.945 -0.104 1.00 0.00 H new ATOM 56 N TYR A 4 -1.933 6.075 -1.743 1.00 0.00 N ATOM 57 CA TYR A 4 -3.163 5.376 -2.202 1.00 0.00 C ATOM 58 C TYR A 4 -3.652 4.435 -1.106 1.00 0.00 C ATOM 59 O TYR A 4 -2.872 3.763 -0.458 1.00 0.00 O ATOM 60 CB TYR A 4 -2.873 4.579 -3.475 1.00 0.00 C ATOM 61 CG TYR A 4 -3.504 5.281 -4.652 1.00 0.00 C ATOM 62 CD1 TYR A 4 -4.881 5.168 -4.882 1.00 0.00 C ATOM 63 CD2 TYR A 4 -2.711 6.047 -5.512 1.00 0.00 C ATOM 64 CE1 TYR A 4 -5.462 5.822 -5.975 1.00 0.00 C ATOM 65 CE2 TYR A 4 -3.292 6.701 -6.605 1.00 0.00 C ATOM 66 CZ TYR A 4 -4.669 6.588 -6.836 1.00 0.00 C ATOM 67 OH TYR A 4 -5.241 7.233 -7.913 1.00 0.00 O ATOM 0 H TYR A 4 -1.053 5.688 -2.083 1.00 0.00 H new ATOM 0 HA TYR A 4 -3.934 6.116 -2.418 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.797 4.488 -3.624 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.269 3.568 -3.384 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.494 4.577 -4.217 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -1.650 6.134 -5.333 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -6.524 5.735 -6.154 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.679 7.292 -7.269 1.00 0.00 H new ATOM 0 HH TYR A 4 -6.168 7.468 -7.699 1.00 0.00 H new ATOM 77 N ASN A 5 -4.939 4.396 -0.892 1.00 0.00 N ATOM 78 CA ASN A 5 -5.507 3.513 0.165 1.00 0.00 C ATOM 79 C ASN A 5 -6.335 2.400 -0.487 1.00 0.00 C ATOM 80 O ASN A 5 -7.130 1.740 0.151 1.00 0.00 O ATOM 81 CB ASN A 5 -6.386 4.364 1.086 1.00 0.00 C ATOM 82 CG ASN A 5 -7.228 3.469 1.992 1.00 0.00 C ATOM 83 OD1 ASN A 5 -6.713 2.369 2.458 1.00 0.00 O flip ATOM 84 ND2 ASN A 5 -8.368 3.774 2.277 1.00 0.00 N flip ATOM 0 H ASN A 5 -5.627 4.943 -1.409 1.00 0.00 H new ATOM 0 HA ASN A 5 -4.708 3.053 0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -5.761 5.021 1.691 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -7.036 5.004 0.490 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.772 4.637 1.912 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.922 3.168 2.882 1.00 0.00 H new ATOM 91 N HIS A 6 -6.156 2.183 -1.760 1.00 0.00 N ATOM 92 CA HIS A 6 -6.936 1.117 -2.448 1.00 0.00 C ATOM 93 C HIS A 6 -6.644 -0.240 -1.798 1.00 0.00 C ATOM 94 O HIS A 6 -5.510 -0.601 -1.556 1.00 0.00 O ATOM 95 CB HIS A 6 -6.564 1.108 -3.938 1.00 0.00 C ATOM 96 CG HIS A 6 -6.404 -0.299 -4.459 1.00 0.00 C ATOM 97 ND1 HIS A 6 -5.321 -1.091 -4.117 1.00 0.00 N ATOM 98 CD2 HIS A 6 -7.172 -1.059 -5.305 1.00 0.00 C ATOM 99 CE1 HIS A 6 -5.463 -2.266 -4.757 1.00 0.00 C ATOM 100 NE2 HIS A 6 -6.573 -2.299 -5.494 1.00 0.00 N ATOM 0 H HIS A 6 -5.504 2.697 -2.353 1.00 0.00 H new ATOM 0 HA HIS A 6 -8.004 1.313 -2.354 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -7.336 1.623 -4.510 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.636 1.660 -4.086 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -8.101 -0.742 -5.756 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.762 -3.084 -4.682 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -6.910 -3.069 -6.072 1.00 0.00 H new ATOM 108 N LEU A 7 -7.672 -0.987 -1.522 1.00 0.00 N ATOM 109 CA LEU A 7 -7.484 -2.326 -0.890 1.00 0.00 C ATOM 110 C LEU A 7 -7.746 -3.440 -1.912 1.00 0.00 C ATOM 111 O LEU A 7 -8.878 -3.750 -2.221 1.00 0.00 O ATOM 112 CB LEU A 7 -8.446 -2.472 0.288 1.00 0.00 C ATOM 113 CG LEU A 7 -7.686 -2.246 1.596 1.00 0.00 C ATOM 114 CD1 LEU A 7 -7.002 -0.879 1.562 1.00 0.00 C ATOM 115 CD2 LEU A 7 -8.664 -2.297 2.770 1.00 0.00 C ATOM 0 H LEU A 7 -8.642 -0.729 -1.707 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.456 -2.410 -0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.260 -1.752 0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.896 -3.465 0.283 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.933 -3.025 1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.461 -0.720 2.495 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.303 -0.843 0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.754 -0.099 1.441 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.122 -2.136 3.702 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.418 -1.519 2.649 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.150 -3.272 2.797 1.00 0.00 H new ATOM 127 N GLY A 8 -6.708 -4.056 -2.418 1.00 0.00 N ATOM 128 CA GLY A 8 -6.880 -5.169 -3.406 1.00 0.00 C ATOM 129 C GLY A 8 -8.112 -4.940 -4.294 1.00 0.00 C ATOM 130 O GLY A 8 -8.088 -4.150 -5.215 1.00 0.00 O ATOM 0 H GLY A 8 -5.739 -3.835 -2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.989 -5.246 -4.029 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.982 -6.116 -2.876 1.00 0.00 H new ATOM 134 N THR A 9 -9.186 -5.640 -4.030 1.00 0.00 N ATOM 135 CA THR A 9 -10.413 -5.476 -4.865 1.00 0.00 C ATOM 136 C THR A 9 -11.300 -4.376 -4.279 1.00 0.00 C ATOM 137 O THR A 9 -12.107 -3.786 -4.968 1.00 0.00 O ATOM 138 CB THR A 9 -11.192 -6.794 -4.891 1.00 0.00 C ATOM 139 OG1 THR A 9 -12.274 -6.684 -5.806 1.00 0.00 O ATOM 140 CG2 THR A 9 -11.733 -7.100 -3.493 1.00 0.00 C ATOM 0 H THR A 9 -9.266 -6.318 -3.272 1.00 0.00 H new ATOM 0 HA THR A 9 -10.121 -5.201 -5.878 1.00 0.00 H new ATOM 0 HB THR A 9 -10.530 -7.601 -5.205 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.773 -7.527 -5.825 1.00 0.00 H new ATOM 0 HG21 THR A 9 -12.287 -8.039 -3.515 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.903 -7.185 -2.792 1.00 0.00 H new ATOM 0 HG23 THR A 9 -12.395 -6.295 -3.175 1.00 0.00 H new ATOM 148 N LYS A 10 -11.153 -4.093 -3.015 1.00 0.00 N ATOM 149 CA LYS A 10 -11.984 -3.027 -2.391 1.00 0.00 C ATOM 150 C LYS A 10 -11.968 -1.799 -3.303 1.00 0.00 C ATOM 151 O LYS A 10 -11.213 -1.756 -4.254 1.00 0.00 O ATOM 152 CB LYS A 10 -11.386 -2.673 -1.024 1.00 0.00 C ATOM 153 CG LYS A 10 -12.121 -3.452 0.067 1.00 0.00 C ATOM 154 CD LYS A 10 -12.184 -2.616 1.347 1.00 0.00 C ATOM 155 CE LYS A 10 -13.438 -2.993 2.138 1.00 0.00 C ATOM 156 NZ LYS A 10 -13.041 -3.622 3.428 1.00 0.00 N ATOM 0 H LYS A 10 -10.494 -4.554 -2.388 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.011 -3.367 -2.258 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.323 -2.914 -1.006 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.473 -1.602 -0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.129 -3.700 -0.266 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.609 -4.394 0.262 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.294 -2.789 1.952 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.201 -1.554 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.043 -2.106 2.325 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.053 -3.682 1.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.893 -3.878 3.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.480 -4.477 3.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.472 -2.950 3.981 1.00 0.00 H new ATOM 170 N PRO A 11 -12.785 -0.827 -2.991 1.00 0.00 N ATOM 171 CA PRO A 11 -12.847 0.409 -3.782 1.00 0.00 C ATOM 172 C PRO A 11 -11.551 1.197 -3.569 1.00 0.00 C ATOM 173 O PRO A 11 -11.167 1.455 -2.445 1.00 0.00 O ATOM 174 CB PRO A 11 -14.080 1.135 -3.233 1.00 0.00 C ATOM 175 CG PRO A 11 -14.337 0.547 -1.827 1.00 0.00 C ATOM 176 CD PRO A 11 -13.698 -0.855 -1.826 1.00 0.00 C ATOM 0 HA PRO A 11 -12.934 0.257 -4.858 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.907 2.210 -3.180 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -14.942 0.983 -3.882 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.896 1.177 -1.055 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -15.405 0.488 -1.619 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -13.158 -1.048 -0.899 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.450 -1.638 -1.926 1.00 0.00 H new ATOM 184 N PRO A 12 -10.885 1.510 -4.653 1.00 0.00 N ATOM 185 CA PRO A 12 -9.593 2.215 -4.605 1.00 0.00 C ATOM 186 C PRO A 12 -9.750 3.694 -4.259 1.00 0.00 C ATOM 187 O PRO A 12 -10.403 4.446 -4.954 1.00 0.00 O ATOM 188 CB PRO A 12 -9.029 2.035 -6.017 1.00 0.00 C ATOM 189 CG PRO A 12 -10.238 1.739 -6.934 1.00 0.00 C ATOM 190 CD PRO A 12 -11.356 1.204 -6.021 1.00 0.00 C ATOM 0 HA PRO A 12 -8.940 1.818 -3.828 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.504 2.933 -6.343 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.309 1.217 -6.047 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.560 2.641 -7.455 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.976 1.006 -7.697 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.309 1.689 -6.232 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.506 0.133 -6.160 1.00 0.00 H new ATOM 198 N THR A 13 -9.130 4.113 -3.188 1.00 0.00 N ATOM 199 CA THR A 13 -9.213 5.548 -2.787 1.00 0.00 C ATOM 200 C THR A 13 -7.874 5.985 -2.193 1.00 0.00 C ATOM 201 O THR A 13 -7.165 5.198 -1.599 1.00 0.00 O ATOM 202 CB THR A 13 -10.313 5.740 -1.737 1.00 0.00 C ATOM 203 OG1 THR A 13 -9.906 6.731 -0.806 1.00 0.00 O ATOM 204 CG2 THR A 13 -10.569 4.423 -1.001 1.00 0.00 C ATOM 0 H THR A 13 -8.569 3.523 -2.573 1.00 0.00 H new ATOM 0 HA THR A 13 -9.447 6.149 -3.666 1.00 0.00 H new ATOM 0 HB THR A 13 -11.231 6.056 -2.233 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.608 6.857 -0.134 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.352 4.568 -0.257 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.884 3.662 -1.715 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.654 4.099 -0.506 1.00 0.00 H new ATOM 212 N THR A 14 -7.524 7.234 -2.329 1.00 0.00 N ATOM 213 CA THR A 14 -6.237 7.698 -1.742 1.00 0.00 C ATOM 214 C THR A 14 -6.442 7.966 -0.253 1.00 0.00 C ATOM 215 O THR A 14 -7.556 7.999 0.233 1.00 0.00 O ATOM 216 CB THR A 14 -5.765 8.980 -2.431 1.00 0.00 C ATOM 217 OG1 THR A 14 -6.882 9.825 -2.679 1.00 0.00 O ATOM 218 CG2 THR A 14 -5.083 8.626 -3.749 1.00 0.00 C ATOM 0 H THR A 14 -8.067 7.947 -2.816 1.00 0.00 H new ATOM 0 HA THR A 14 -5.479 6.928 -1.885 1.00 0.00 H new ATOM 0 HB THR A 14 -5.057 9.501 -1.787 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.579 10.647 -3.119 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.746 9.538 -4.241 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.226 7.982 -3.554 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.789 8.105 -4.395 1.00 0.00 H new ATOM 226 N GLU A 15 -5.382 8.149 0.476 1.00 0.00 N ATOM 227 CA GLU A 15 -5.522 8.406 1.937 1.00 0.00 C ATOM 228 C GLU A 15 -4.315 9.203 2.431 1.00 0.00 C ATOM 229 O GLU A 15 -3.181 8.816 2.234 1.00 0.00 O ATOM 230 CB GLU A 15 -5.598 7.066 2.674 1.00 0.00 C ATOM 231 CG GLU A 15 -5.624 7.296 4.183 1.00 0.00 C ATOM 232 CD GLU A 15 -6.751 8.272 4.532 1.00 0.00 C ATOM 233 OE1 GLU A 15 -7.894 7.845 4.545 1.00 0.00 O ATOM 234 OE2 GLU A 15 -6.451 9.427 4.779 1.00 0.00 O ATOM 0 H GLU A 15 -4.424 8.132 0.127 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.430 8.979 2.129 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.492 6.523 2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.741 6.447 2.408 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.774 6.350 4.703 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.666 7.695 4.517 1.00 0.00 H new ATOM 241 N THR A 16 -4.549 10.318 3.070 1.00 0.00 N ATOM 242 CA THR A 16 -3.408 11.134 3.568 1.00 0.00 C ATOM 243 C THR A 16 -2.805 10.457 4.797 1.00 0.00 C ATOM 244 O THR A 16 -3.503 9.905 5.623 1.00 0.00 O ATOM 245 CB THR A 16 -3.894 12.539 3.936 1.00 0.00 C ATOM 246 OG1 THR A 16 -5.148 12.782 3.314 1.00 0.00 O ATOM 247 CG2 THR A 16 -2.876 13.576 3.460 1.00 0.00 C ATOM 0 H THR A 16 -5.476 10.696 3.267 1.00 0.00 H new ATOM 0 HA THR A 16 -2.651 11.215 2.788 1.00 0.00 H new ATOM 0 HB THR A 16 -4.004 12.614 5.018 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.462 13.680 3.550 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.224 14.575 3.723 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.915 13.389 3.939 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.762 13.504 2.378 1.00 0.00 H new ATOM 255 N CYS A 17 -1.509 10.473 4.905 1.00 0.00 N ATOM 256 CA CYS A 17 -0.843 9.812 6.055 1.00 0.00 C ATOM 257 C CYS A 17 0.353 10.648 6.515 1.00 0.00 C ATOM 258 O CYS A 17 0.560 11.756 6.062 1.00 0.00 O ATOM 259 CB CYS A 17 -0.349 8.456 5.586 1.00 0.00 C ATOM 260 SG CYS A 17 -0.346 7.271 6.947 1.00 0.00 S ATOM 0 H CYS A 17 -0.878 10.920 4.240 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.541 9.708 6.885 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.986 8.090 4.781 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.657 8.551 5.178 1.00 0.00 H new ATOM 265 N GLN A 18 1.150 10.121 7.408 1.00 0.00 N ATOM 266 CA GLN A 18 2.334 10.883 7.885 1.00 0.00 C ATOM 267 C GLN A 18 3.587 10.480 7.117 1.00 0.00 C ATOM 268 O GLN A 18 4.392 11.309 6.744 1.00 0.00 O ATOM 269 CB GLN A 18 2.592 10.595 9.355 1.00 0.00 C ATOM 270 CG GLN A 18 3.749 11.481 9.820 1.00 0.00 C ATOM 271 CD GLN A 18 3.470 12.930 9.408 1.00 0.00 C ATOM 272 OE1 GLN A 18 2.974 13.715 10.192 1.00 0.00 O ATOM 273 NE2 GLN A 18 3.771 13.318 8.194 1.00 0.00 N ATOM 0 H GLN A 18 1.030 9.198 7.825 1.00 0.00 H new ATOM 0 HA GLN A 18 2.120 11.940 7.729 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.698 10.797 9.945 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.837 9.543 9.499 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.863 11.413 10.902 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.685 11.139 9.379 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.187 12.659 7.536 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.589 14.279 7.906 1.00 0.00 H new ATOM 282 N GLU A 19 3.785 9.210 6.914 1.00 0.00 N ATOM 283 CA GLU A 19 5.026 8.775 6.208 1.00 0.00 C ATOM 284 C GLU A 19 4.991 9.284 4.772 1.00 0.00 C ATOM 285 O GLU A 19 4.025 9.107 4.058 1.00 0.00 O ATOM 286 CB GLU A 19 5.168 7.245 6.204 1.00 0.00 C ATOM 287 CG GLU A 19 4.372 6.635 7.359 1.00 0.00 C ATOM 288 CD GLU A 19 5.111 5.405 7.889 1.00 0.00 C ATOM 289 OE1 GLU A 19 4.923 4.338 7.329 1.00 0.00 O ATOM 290 OE2 GLU A 19 5.854 5.553 8.846 1.00 0.00 O ATOM 0 H GLU A 19 3.154 8.462 7.200 1.00 0.00 H new ATOM 0 HA GLU A 19 5.882 9.191 6.738 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.812 6.842 5.256 1.00 0.00 H new ATOM 0 HB3 GLU A 19 6.219 6.970 6.293 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.245 7.368 8.155 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.374 6.356 7.021 1.00 0.00 H new ATOM 297 N ASP A 20 6.047 9.921 4.348 1.00 0.00 N ATOM 298 CA ASP A 20 6.073 10.447 2.949 1.00 0.00 C ATOM 299 C ASP A 20 6.113 9.267 1.992 1.00 0.00 C ATOM 300 O ASP A 20 5.976 9.416 0.795 1.00 0.00 O ATOM 301 CB ASP A 20 7.299 11.337 2.672 1.00 0.00 C ATOM 302 CG ASP A 20 8.266 11.328 3.859 1.00 0.00 C ATOM 303 OD1 ASP A 20 8.063 12.113 4.770 1.00 0.00 O ATOM 304 OD2 ASP A 20 9.194 10.537 3.835 1.00 0.00 O ATOM 0 H ASP A 20 6.886 10.100 4.900 1.00 0.00 H new ATOM 0 HA ASP A 20 5.181 11.057 2.809 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.813 10.985 1.778 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.973 12.358 2.472 1.00 0.00 H new ATOM 309 N SER A 21 6.306 8.088 2.506 1.00 0.00 N ATOM 310 CA SER A 21 6.353 6.917 1.615 1.00 0.00 C ATOM 311 C SER A 21 4.935 6.385 1.424 1.00 0.00 C ATOM 312 O SER A 21 3.998 6.851 2.044 1.00 0.00 O ATOM 313 CB SER A 21 7.223 5.826 2.242 1.00 0.00 C ATOM 314 OG SER A 21 7.608 6.227 3.551 1.00 0.00 O ATOM 0 H SER A 21 6.432 7.892 3.499 1.00 0.00 H new ATOM 0 HA SER A 21 6.777 7.205 0.653 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.673 4.886 2.284 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.107 5.651 1.628 1.00 0.00 H new ATOM 0 HG SER A 21 8.164 5.529 3.956 1.00 0.00 H new ATOM 320 N CYS A 22 4.775 5.384 0.609 1.00 0.00 N ATOM 321 CA CYS A 22 3.426 4.780 0.411 1.00 0.00 C ATOM 322 C CYS A 22 3.632 3.277 0.246 1.00 0.00 C ATOM 323 O CYS A 22 4.332 2.842 -0.647 1.00 0.00 O ATOM 324 CB CYS A 22 2.755 5.361 -0.837 1.00 0.00 C ATOM 325 SG CYS A 22 2.844 7.168 -0.789 1.00 0.00 S ATOM 0 H CYS A 22 5.524 4.953 0.067 1.00 0.00 H new ATOM 0 HA CYS A 22 2.779 4.996 1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.247 4.986 -1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.715 5.039 -0.886 1.00 0.00 H new ATOM 330 N TYR A 23 3.069 2.470 1.104 1.00 0.00 N ATOM 331 CA TYR A 23 3.308 1.011 0.960 1.00 0.00 C ATOM 332 C TYR A 23 2.130 0.329 0.284 1.00 0.00 C ATOM 333 O TYR A 23 0.979 0.540 0.600 1.00 0.00 O ATOM 334 CB TYR A 23 3.637 0.359 2.320 1.00 0.00 C ATOM 335 CG TYR A 23 2.407 -0.156 3.045 1.00 0.00 C ATOM 336 CD1 TYR A 23 1.224 0.591 3.107 1.00 0.00 C ATOM 337 CD2 TYR A 23 2.478 -1.398 3.686 1.00 0.00 C ATOM 338 CE1 TYR A 23 0.116 0.085 3.811 1.00 0.00 C ATOM 339 CE2 TYR A 23 1.374 -1.900 4.383 1.00 0.00 C ATOM 340 CZ TYR A 23 0.194 -1.159 4.445 1.00 0.00 C ATOM 341 OH TYR A 23 -0.895 -1.652 5.134 1.00 0.00 O ATOM 0 H TYR A 23 2.469 2.751 1.879 1.00 0.00 H new ATOM 0 HA TYR A 23 4.179 0.877 0.318 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.331 -0.467 2.162 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.146 1.087 2.952 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.163 1.551 2.617 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.391 -1.973 3.642 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.797 0.659 3.862 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.435 -2.861 4.873 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.673 -2.528 5.514 1.00 0.00 H new ATOM 351 N LYS A 24 2.447 -0.485 -0.669 1.00 0.00 N ATOM 352 CA LYS A 24 1.413 -1.229 -1.424 1.00 0.00 C ATOM 353 C LYS A 24 1.953 -2.632 -1.621 1.00 0.00 C ATOM 354 O LYS A 24 2.881 -2.861 -2.364 1.00 0.00 O ATOM 355 CB LYS A 24 1.151 -0.506 -2.742 1.00 0.00 C ATOM 356 CG LYS A 24 0.571 -1.445 -3.795 1.00 0.00 C ATOM 357 CD LYS A 24 1.138 -1.043 -5.151 1.00 0.00 C ATOM 358 CE LYS A 24 0.064 -0.320 -5.964 1.00 0.00 C ATOM 359 NZ LYS A 24 -0.257 -1.114 -7.183 1.00 0.00 N ATOM 0 H LYS A 24 3.405 -0.672 -0.966 1.00 0.00 H new ATOM 0 HA LYS A 24 0.458 -1.284 -0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.462 0.321 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.081 -0.075 -3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.829 -2.479 -3.566 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.517 -1.382 -3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.004 -0.395 -5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.482 -1.927 -5.689 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.833 -0.183 -5.360 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.414 0.673 -6.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.884 -0.562 -7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.622 -1.339 -7.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.733 -1.997 -6.907 1.00 0.00 H new ATOM 373 N ASN A 25 1.413 -3.556 -0.896 1.00 0.00 N ATOM 374 CA ASN A 25 1.929 -4.947 -0.953 1.00 0.00 C ATOM 375 C ASN A 25 0.804 -5.940 -1.228 1.00 0.00 C ATOM 376 O ASN A 25 -0.346 -5.697 -0.927 1.00 0.00 O ATOM 377 CB ASN A 25 2.561 -5.258 0.406 1.00 0.00 C ATOM 378 CG ASN A 25 1.760 -4.562 1.506 1.00 0.00 C ATOM 379 OD1 ASN A 25 1.800 -3.259 1.585 1.00 0.00 O flip ATOM 380 ND2 ASN A 25 1.095 -5.202 2.295 1.00 0.00 N flip ATOM 0 H ASN A 25 0.629 -3.411 -0.259 1.00 0.00 H new ATOM 0 HA ASN A 25 2.656 -5.037 -1.760 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.575 -6.335 0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.597 -4.919 0.424 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.066 -6.220 2.230 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.565 -4.722 3.023 1.00 0.00 H new ATOM 387 N ILE A 26 1.140 -7.070 -1.790 1.00 0.00 N ATOM 388 CA ILE A 26 0.113 -8.105 -2.085 1.00 0.00 C ATOM 389 C ILE A 26 -0.141 -8.934 -0.824 1.00 0.00 C ATOM 390 O ILE A 26 -1.200 -9.501 -0.642 1.00 0.00 O ATOM 391 CB ILE A 26 0.629 -9.015 -3.201 1.00 0.00 C ATOM 392 CG1 ILE A 26 1.753 -9.902 -2.657 1.00 0.00 C ATOM 393 CG2 ILE A 26 1.174 -8.158 -4.345 1.00 0.00 C ATOM 394 CD1 ILE A 26 1.155 -11.177 -2.058 1.00 0.00 C ATOM 0 H ILE A 26 2.091 -7.320 -2.059 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.816 -7.630 -2.401 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.187 -9.639 -3.566 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.449 -10.155 -3.456 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.321 -9.363 -1.898 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.542 -8.805 -5.141 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.379 -7.521 -4.733 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.990 -7.536 -3.977 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.956 -11.807 -1.671 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.476 -10.914 -1.247 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.607 -11.719 -2.829 1.00 0.00 H new ATOM 406 N TRP A 27 0.826 -9.006 0.050 1.00 0.00 N ATOM 407 CA TRP A 27 0.645 -9.795 1.302 1.00 0.00 C ATOM 408 C TRP A 27 -0.265 -9.028 2.257 1.00 0.00 C ATOM 409 O TRP A 27 -0.056 -7.861 2.522 1.00 0.00 O ATOM 410 CB TRP A 27 1.996 -9.997 1.980 1.00 0.00 C ATOM 411 CG TRP A 27 3.046 -10.280 0.952 1.00 0.00 C ATOM 412 CD1 TRP A 27 4.048 -9.437 0.614 1.00 0.00 C ATOM 413 CD2 TRP A 27 3.218 -11.471 0.128 1.00 0.00 C ATOM 414 NE1 TRP A 27 4.826 -10.034 -0.361 1.00 0.00 N ATOM 415 CE2 TRP A 27 4.354 -11.288 -0.695 1.00 0.00 C ATOM 416 CE3 TRP A 27 2.507 -12.680 0.017 1.00 0.00 C ATOM 417 CZ2 TRP A 27 4.769 -12.267 -1.598 1.00 0.00 C ATOM 418 CZ3 TRP A 27 2.922 -13.669 -0.891 1.00 0.00 C ATOM 419 CH2 TRP A 27 4.052 -13.464 -1.696 1.00 0.00 C ATOM 0 H TRP A 27 1.734 -8.552 -0.049 1.00 0.00 H new ATOM 0 HA TRP A 27 0.204 -10.760 1.054 1.00 0.00 H new ATOM 0 HB2 TRP A 27 2.263 -9.107 2.550 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.937 -10.823 2.689 1.00 0.00 H new ATOM 0 HD1 TRP A 27 4.214 -8.457 1.037 1.00 0.00 H new ATOM 0 HE1 TRP A 27 5.648 -9.601 -0.782 1.00 0.00 H new ATOM 0 HE3 TRP A 27 1.637 -12.849 0.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 5.638 -12.102 -2.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.367 -14.592 -0.969 1.00 0.00 H new ATOM 0 HH2 TRP A 27 4.368 -14.229 -2.390 1.00 0.00 H new ATOM 430 N THR A 28 -1.271 -9.667 2.783 1.00 0.00 N ATOM 431 CA THR A 28 -2.177 -8.956 3.722 1.00 0.00 C ATOM 432 C THR A 28 -2.935 -9.968 4.582 1.00 0.00 C ATOM 433 O THR A 28 -2.446 -11.043 4.869 1.00 0.00 O ATOM 434 CB THR A 28 -3.156 -8.107 2.917 1.00 0.00 C ATOM 435 OG1 THR A 28 -3.787 -7.170 3.780 1.00 0.00 O ATOM 436 CG2 THR A 28 -4.210 -9.007 2.273 1.00 0.00 C ATOM 0 H THR A 28 -1.503 -10.644 2.604 1.00 0.00 H new ATOM 0 HA THR A 28 -1.595 -8.312 4.381 1.00 0.00 H new ATOM 0 HB THR A 28 -2.616 -7.574 2.134 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.415 -6.622 3.265 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.908 -8.397 1.699 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.722 -9.722 1.610 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.753 -9.545 3.050 1.00 0.00 H new ATOM 444 N PHE A 29 -4.125 -9.634 5.002 1.00 0.00 N ATOM 445 CA PHE A 29 -4.905 -10.580 5.851 1.00 0.00 C ATOM 446 C PHE A 29 -6.133 -11.081 5.087 1.00 0.00 C ATOM 447 O PHE A 29 -6.132 -12.164 4.536 1.00 0.00 O ATOM 448 CB PHE A 29 -5.356 -9.866 7.127 1.00 0.00 C ATOM 449 CG PHE A 29 -4.609 -10.438 8.307 1.00 0.00 C ATOM 450 CD1 PHE A 29 -3.243 -10.724 8.198 1.00 0.00 C ATOM 451 CD2 PHE A 29 -5.283 -10.683 9.509 1.00 0.00 C ATOM 452 CE1 PHE A 29 -2.551 -11.257 9.290 1.00 0.00 C ATOM 453 CE2 PHE A 29 -4.590 -11.216 10.602 1.00 0.00 C ATOM 454 CZ PHE A 29 -3.223 -11.503 10.493 1.00 0.00 C ATOM 0 H PHE A 29 -4.590 -8.750 4.795 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.274 -11.431 6.109 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.166 -8.796 7.045 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.430 -9.990 7.267 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.724 -10.533 7.271 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.337 -10.461 9.593 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.497 -11.479 9.205 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.109 -11.406 11.530 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.688 -11.914 11.337 1.00 0.00 H new ATOM 464 N ASP A 30 -7.186 -10.309 5.057 1.00 0.00 N ATOM 465 CA ASP A 30 -8.415 -10.756 4.340 1.00 0.00 C ATOM 466 C ASP A 30 -8.337 -10.359 2.863 1.00 0.00 C ATOM 467 O ASP A 30 -8.637 -11.144 1.987 1.00 0.00 O ATOM 468 CB ASP A 30 -9.644 -10.105 4.977 1.00 0.00 C ATOM 469 CG ASP A 30 -9.437 -8.593 5.066 1.00 0.00 C ATOM 470 OD1 ASP A 30 -8.749 -8.161 5.975 1.00 0.00 O ATOM 471 OD2 ASP A 30 -9.972 -7.891 4.222 1.00 0.00 O ATOM 0 H ASP A 30 -7.248 -9.391 5.497 1.00 0.00 H new ATOM 0 HA ASP A 30 -8.494 -11.841 4.414 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.532 -10.326 4.386 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -9.812 -10.518 5.972 1.00 0.00 H new ATOM 476 N ASN A 31 -7.944 -9.147 2.578 1.00 0.00 N ATOM 477 CA ASN A 31 -7.859 -8.709 1.156 1.00 0.00 C ATOM 478 C ASN A 31 -6.551 -9.208 0.539 1.00 0.00 C ATOM 479 O ASN A 31 -6.025 -10.233 0.926 1.00 0.00 O ATOM 480 CB ASN A 31 -7.912 -7.181 1.087 1.00 0.00 C ATOM 481 CG ASN A 31 -8.918 -6.755 0.016 1.00 0.00 C ATOM 482 OD1 ASN A 31 -8.613 -5.937 -0.830 1.00 0.00 O ATOM 483 ND2 ASN A 31 -10.113 -7.279 0.016 1.00 0.00 N ATOM 0 H ASN A 31 -7.679 -8.443 3.267 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.699 -9.125 0.600 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.200 -6.772 2.055 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.925 -6.782 0.854 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.791 -7.002 -0.694 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.369 -7.965 0.726 1.00 0.00 H new ATOM 490 N ILE A 32 -6.022 -8.499 -0.422 1.00 0.00 N ATOM 491 CA ILE A 32 -4.753 -8.945 -1.060 1.00 0.00 C ATOM 492 C ILE A 32 -3.779 -7.766 -1.163 1.00 0.00 C ATOM 493 O ILE A 32 -2.744 -7.748 -0.525 1.00 0.00 O ATOM 494 CB ILE A 32 -5.049 -9.486 -2.461 1.00 0.00 C ATOM 495 CG1 ILE A 32 -6.410 -10.189 -2.458 1.00 0.00 C ATOM 496 CG2 ILE A 32 -3.962 -10.485 -2.859 1.00 0.00 C ATOM 497 CD1 ILE A 32 -6.403 -11.308 -1.416 1.00 0.00 C ATOM 0 H ILE A 32 -6.414 -7.633 -0.791 1.00 0.00 H new ATOM 0 HA ILE A 32 -4.303 -9.730 -0.452 1.00 0.00 H new ATOM 0 HB ILE A 32 -5.066 -8.662 -3.174 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -7.201 -9.473 -2.233 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.622 -10.598 -3.446 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -4.171 -10.872 -3.857 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.992 -9.987 -2.858 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -3.947 -11.309 -2.146 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -7.371 -11.809 -1.413 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -5.623 -12.028 -1.661 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -6.210 -10.886 -0.430 1.00 0.00 H new ATOM 509 N ILE A 33 -4.097 -6.785 -1.962 1.00 0.00 N ATOM 510 CA ILE A 33 -3.182 -5.613 -2.108 1.00 0.00 C ATOM 511 C ILE A 33 -3.620 -4.498 -1.170 1.00 0.00 C ATOM 512 O ILE A 33 -4.793 -4.281 -0.952 1.00 0.00 O ATOM 513 CB ILE A 33 -3.240 -5.070 -3.535 1.00 0.00 C ATOM 514 CG1 ILE A 33 -3.624 -6.192 -4.489 1.00 0.00 C ATOM 515 CG2 ILE A 33 -1.881 -4.493 -3.932 1.00 0.00 C ATOM 516 CD1 ILE A 33 -2.682 -7.380 -4.291 1.00 0.00 C ATOM 0 H ILE A 33 -4.949 -6.742 -2.520 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.170 -5.941 -1.871 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.987 -4.278 -3.588 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.655 -6.499 -4.310 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.571 -5.841 -5.519 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.932 -4.109 -4.951 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.617 -3.684 -3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.124 -5.275 -3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.959 -8.182 -4.975 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.657 -7.069 -4.492 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.758 -7.737 -3.264 1.00 0.00 H new ATOM 528 N ARG A 34 -2.689 -3.772 -0.632 1.00 0.00 N ATOM 529 CA ARG A 34 -3.075 -2.653 0.266 1.00 0.00 C ATOM 530 C ARG A 34 -2.099 -1.491 0.127 1.00 0.00 C ATOM 531 O ARG A 34 -0.955 -1.573 0.520 1.00 0.00 O ATOM 532 CB ARG A 34 -3.099 -3.110 1.713 1.00 0.00 C ATOM 533 CG ARG A 34 -3.941 -2.118 2.509 1.00 0.00 C ATOM 534 CD ARG A 34 -4.558 -2.822 3.716 1.00 0.00 C ATOM 535 NE ARG A 34 -5.177 -1.813 4.621 1.00 0.00 N ATOM 536 CZ ARG A 34 -5.015 -1.911 5.913 1.00 0.00 C ATOM 537 NH1 ARG A 34 -5.548 -2.910 6.563 1.00 0.00 N ATOM 538 NH2 ARG A 34 -4.316 -1.015 6.554 1.00 0.00 N ATOM 0 H ARG A 34 -1.687 -3.901 -0.771 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.073 -2.324 -0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.519 -4.113 1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.087 -3.158 2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.323 -1.283 2.839 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -4.726 -1.703 1.877 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.310 -3.539 3.386 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.793 -3.385 4.251 1.00 0.00 H new ATOM 0 HE ARG A 34 -5.726 -1.047 4.232 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -6.091 -3.613 6.062 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.422 -2.987 7.572 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.895 -0.237 6.046 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.190 -1.093 7.563 1.00 0.00 H new ATOM 552 N ARG A 35 -2.569 -0.405 -0.409 1.00 0.00 N ATOM 553 CA ARG A 35 -1.711 0.802 -0.576 1.00 0.00 C ATOM 554 C ARG A 35 -1.857 1.695 0.658 1.00 0.00 C ATOM 555 O ARG A 35 -2.949 2.017 1.078 1.00 0.00 O ATOM 556 CB ARG A 35 -2.137 1.558 -1.842 1.00 0.00 C ATOM 557 CG ARG A 35 -1.890 0.660 -3.057 1.00 0.00 C ATOM 558 CD ARG A 35 -3.027 0.817 -4.068 1.00 0.00 C ATOM 559 NE ARG A 35 -3.053 -0.381 -4.956 1.00 0.00 N ATOM 560 CZ ARG A 35 -3.308 -0.251 -6.228 1.00 0.00 C ATOM 561 NH1 ARG A 35 -3.913 0.819 -6.666 1.00 0.00 N ATOM 562 NH2 ARG A 35 -2.963 -1.195 -7.061 1.00 0.00 N ATOM 0 H ARG A 35 -3.526 -0.298 -0.745 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.666 0.509 -0.679 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.190 1.831 -1.782 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.572 2.485 -1.936 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.940 0.920 -3.524 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.816 -0.380 -2.741 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.980 0.923 -3.550 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.883 1.721 -4.659 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.871 -1.306 -4.567 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.186 1.554 -6.013 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.113 0.921 -7.661 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.495 -2.033 -6.717 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.162 -1.095 -8.056 1.00 0.00 H new ATOM 576 N GLY A 36 -0.763 2.081 1.256 1.00 0.00 N ATOM 577 CA GLY A 36 -0.840 2.936 2.474 1.00 0.00 C ATOM 578 C GLY A 36 0.282 3.964 2.475 1.00 0.00 C ATOM 579 O GLY A 36 0.676 4.484 1.450 1.00 0.00 O ATOM 0 H GLY A 36 0.181 1.841 0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.805 3.442 2.510 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.773 2.314 3.367 1.00 0.00 H new ATOM 583 N CYS A 37 0.772 4.281 3.638 1.00 0.00 N ATOM 584 CA CYS A 37 1.848 5.304 3.747 1.00 0.00 C ATOM 585 C CYS A 37 3.105 4.731 4.401 1.00 0.00 C ATOM 586 O CYS A 37 3.133 4.452 5.583 1.00 0.00 O ATOM 587 CB CYS A 37 1.337 6.447 4.603 1.00 0.00 C ATOM 588 SG CYS A 37 0.846 5.812 6.230 1.00 0.00 S ATOM 0 H CYS A 37 0.472 3.874 4.524 1.00 0.00 H new ATOM 0 HA CYS A 37 2.107 5.641 2.743 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.112 7.206 4.716 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.488 6.928 4.117 1.00 0.00 H new ATOM 593 N GLY A 38 4.150 4.573 3.642 1.00 0.00 N ATOM 594 CA GLY A 38 5.410 4.045 4.208 1.00 0.00 C ATOM 595 C GLY A 38 5.777 2.775 3.466 1.00 0.00 C ATOM 596 O GLY A 38 5.375 2.561 2.339 1.00 0.00 O ATOM 0 H GLY A 38 4.181 4.790 2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.206 4.783 4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.291 3.841 5.272 1.00 0.00 H new ATOM 600 N CYS A 39 6.527 1.932 4.091 1.00 0.00 N ATOM 601 CA CYS A 39 6.907 0.653 3.430 1.00 0.00 C ATOM 602 C CYS A 39 6.293 -0.516 4.195 1.00 0.00 C ATOM 603 O CYS A 39 5.783 -0.367 5.288 1.00 0.00 O ATOM 604 CB CYS A 39 8.428 0.492 3.392 1.00 0.00 C ATOM 605 SG CYS A 39 9.154 1.845 2.434 1.00 0.00 S ATOM 0 H CYS A 39 6.898 2.065 5.032 1.00 0.00 H new ATOM 0 HA CYS A 39 6.533 0.667 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.830 0.493 4.405 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.692 -0.467 2.945 1.00 0.00 H new ATOM 610 N PHE A 40 6.341 -1.675 3.617 1.00 0.00 N ATOM 611 CA PHE A 40 5.763 -2.885 4.282 1.00 0.00 C ATOM 612 C PHE A 40 6.578 -3.211 5.528 1.00 0.00 C ATOM 613 O PHE A 40 7.476 -2.485 5.906 1.00 0.00 O ATOM 614 CB PHE A 40 5.783 -4.090 3.324 1.00 0.00 C ATOM 615 CG PHE A 40 6.693 -3.791 2.163 1.00 0.00 C ATOM 616 CD1 PHE A 40 6.183 -3.153 1.029 1.00 0.00 C ATOM 617 CD2 PHE A 40 8.050 -4.101 2.246 1.00 0.00 C ATOM 618 CE1 PHE A 40 7.034 -2.824 -0.032 1.00 0.00 C ATOM 619 CE2 PHE A 40 8.905 -3.782 1.185 1.00 0.00 C ATOM 620 CZ PHE A 40 8.399 -3.141 0.044 1.00 0.00 C ATOM 0 H PHE A 40 6.759 -1.847 2.702 1.00 0.00 H new ATOM 0 HA PHE A 40 4.729 -2.677 4.558 1.00 0.00 H new ATOM 0 HB2 PHE A 40 6.127 -4.981 3.850 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.775 -4.300 2.966 1.00 0.00 H new ATOM 0 HD1 PHE A 40 5.131 -2.914 0.971 1.00 0.00 H new ATOM 0 HD2 PHE A 40 8.441 -4.587 3.128 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.641 -2.327 -0.907 1.00 0.00 H new ATOM 0 HE2 PHE A 40 9.955 -4.029 1.244 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.059 -2.892 -0.774 1.00 0.00 H new ATOM 630 N THR A 41 6.253 -4.285 6.184 1.00 0.00 N ATOM 631 CA THR A 41 6.992 -4.642 7.429 1.00 0.00 C ATOM 632 C THR A 41 8.183 -5.579 7.142 1.00 0.00 C ATOM 633 O THR A 41 9.265 -5.336 7.636 1.00 0.00 O ATOM 634 CB THR A 41 6.033 -5.285 8.445 1.00 0.00 C ATOM 635 OG1 THR A 41 5.200 -4.277 9.000 1.00 0.00 O ATOM 636 CG2 THR A 41 6.835 -5.952 9.565 1.00 0.00 C ATOM 0 H THR A 41 5.511 -4.931 5.916 1.00 0.00 H new ATOM 0 HA THR A 41 7.398 -3.722 7.851 1.00 0.00 H new ATOM 0 HB THR A 41 5.423 -6.037 7.943 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.585 -4.681 9.647 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.151 -6.406 10.282 1.00 0.00 H new ATOM 0 HG22 THR A 41 7.480 -6.722 9.142 1.00 0.00 H new ATOM 0 HG23 THR A 41 7.446 -5.204 10.070 1.00 0.00 H new ATOM 644 N PRO A 42 7.968 -6.629 6.383 1.00 0.00 N ATOM 645 CA PRO A 42 9.027 -7.595 6.073 1.00 0.00 C ATOM 646 C PRO A 42 9.800 -7.167 4.824 1.00 0.00 C ATOM 647 O PRO A 42 9.974 -7.939 3.900 1.00 0.00 O ATOM 648 CB PRO A 42 8.252 -8.888 5.809 1.00 0.00 C ATOM 649 CG PRO A 42 6.814 -8.463 5.415 1.00 0.00 C ATOM 650 CD PRO A 42 6.674 -6.970 5.768 1.00 0.00 C ATOM 0 HA PRO A 42 9.767 -7.691 6.868 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.719 -9.465 5.011 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.241 -9.522 6.696 1.00 0.00 H new ATOM 0 HG2 PRO A 42 6.641 -8.626 4.351 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.075 -9.057 5.952 1.00 0.00 H new ATOM 0 HD2 PRO A 42 6.482 -6.366 4.881 1.00 0.00 H new ATOM 0 HD3 PRO A 42 5.847 -6.798 6.457 1.00 0.00 H new ATOM 658 N ARG A 43 10.270 -5.949 4.778 1.00 0.00 N ATOM 659 CA ARG A 43 11.029 -5.507 3.577 1.00 0.00 C ATOM 660 C ARG A 43 12.151 -6.496 3.310 1.00 0.00 C ATOM 661 O ARG A 43 12.788 -6.990 4.220 1.00 0.00 O ATOM 662 CB ARG A 43 11.647 -4.137 3.824 1.00 0.00 C ATOM 663 CG ARG A 43 12.550 -4.198 5.057 1.00 0.00 C ATOM 664 CD ARG A 43 12.660 -2.809 5.685 1.00 0.00 C ATOM 665 NE ARG A 43 14.096 -2.475 5.893 1.00 0.00 N ATOM 666 CZ ARG A 43 14.598 -1.391 5.370 1.00 0.00 C ATOM 667 NH1 ARG A 43 14.160 -0.957 4.219 1.00 0.00 N ATOM 668 NH2 ARG A 43 15.539 -0.741 5.996 1.00 0.00 N ATOM 0 H ARG A 43 10.162 -5.249 5.512 1.00 0.00 H new ATOM 0 HA ARG A 43 10.349 -5.455 2.726 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.223 -3.824 2.953 1.00 0.00 H new ATOM 0 HB3 ARG A 43 10.863 -3.394 3.971 1.00 0.00 H new ATOM 0 HG2 ARG A 43 12.145 -4.904 5.782 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.539 -4.561 4.777 1.00 0.00 H new ATOM 0 HD2 ARG A 43 12.192 -2.067 5.038 1.00 0.00 H new ATOM 0 HD3 ARG A 43 12.128 -2.784 6.636 1.00 0.00 H new ATOM 0 HE ARG A 43 14.688 -3.095 6.446 1.00 0.00 H new ATOM 0 HH11 ARG A 43 13.425 -1.466 3.728 1.00 0.00 H new ATOM 0 HH12 ARG A 43 14.553 -0.109 3.811 1.00 0.00 H new ATOM 0 HH21 ARG A 43 15.882 -1.080 6.895 1.00 0.00 H new ATOM 0 HH22 ARG A 43 15.932 0.107 5.587 1.00 0.00 H new ATOM 682 N GLY A 44 12.408 -6.789 2.072 1.00 0.00 N ATOM 683 CA GLY A 44 13.494 -7.740 1.770 1.00 0.00 C ATOM 684 C GLY A 44 13.385 -8.208 0.317 1.00 0.00 C ATOM 685 O GLY A 44 12.601 -7.692 -0.455 1.00 0.00 O ATOM 0 H GLY A 44 11.914 -6.412 1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 44 14.461 -7.266 1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.438 -8.596 2.442 1.00 0.00 H new ATOM 689 N ASP A 45 14.173 -9.177 -0.065 1.00 0.00 N ATOM 690 CA ASP A 45 14.120 -9.668 -1.470 1.00 0.00 C ATOM 691 C ASP A 45 13.158 -10.854 -1.582 1.00 0.00 C ATOM 692 O ASP A 45 12.693 -11.181 -2.657 1.00 0.00 O ATOM 693 CB ASP A 45 15.520 -10.105 -1.908 1.00 0.00 C ATOM 694 CG ASP A 45 16.155 -8.998 -2.751 1.00 0.00 C ATOM 695 OD1 ASP A 45 16.042 -7.847 -2.363 1.00 0.00 O ATOM 696 OD2 ASP A 45 16.746 -9.320 -3.770 1.00 0.00 O ATOM 0 H ASP A 45 14.850 -9.648 0.535 1.00 0.00 H new ATOM 0 HA ASP A 45 13.765 -8.863 -2.114 1.00 0.00 H new ATOM 0 HB2 ASP A 45 16.138 -10.313 -1.035 1.00 0.00 H new ATOM 0 HB3 ASP A 45 15.462 -11.028 -2.484 1.00 0.00 H new ATOM 701 N MET A 46 12.850 -11.506 -0.493 1.00 0.00 N ATOM 702 CA MET A 46 11.916 -12.666 -0.574 1.00 0.00 C ATOM 703 C MET A 46 10.552 -12.182 -1.075 1.00 0.00 C ATOM 704 O MET A 46 10.034 -12.697 -2.045 1.00 0.00 O ATOM 705 CB MET A 46 11.762 -13.324 0.801 1.00 0.00 C ATOM 706 CG MET A 46 12.139 -14.803 0.704 1.00 0.00 C ATOM 707 SD MET A 46 11.354 -15.720 2.053 1.00 0.00 S ATOM 708 CE MET A 46 10.608 -17.019 1.038 1.00 0.00 C ATOM 0 H MET A 46 13.200 -11.289 0.440 1.00 0.00 H new ATOM 0 HA MET A 46 12.321 -13.403 -1.267 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.399 -12.822 1.529 1.00 0.00 H new ATOM 0 HB3 MET A 46 10.735 -13.222 1.152 1.00 0.00 H new ATOM 0 HG2 MET A 46 11.821 -15.207 -0.257 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.222 -14.917 0.755 1.00 0.00 H new ATOM 0 HE1 MET A 46 10.062 -17.712 1.678 1.00 0.00 H new ATOM 0 HE2 MET A 46 9.921 -16.570 0.320 1.00 0.00 H new ATOM 0 HE3 MET A 46 11.391 -17.558 0.504 1.00 0.00 H new ATOM 718 N PRO A 47 10.016 -11.198 -0.400 1.00 0.00 N ATOM 719 CA PRO A 47 8.714 -10.612 -0.752 1.00 0.00 C ATOM 720 C PRO A 47 8.903 -9.583 -1.869 1.00 0.00 C ATOM 721 O PRO A 47 10.000 -9.126 -2.121 1.00 0.00 O ATOM 722 CB PRO A 47 8.271 -9.933 0.546 1.00 0.00 C ATOM 723 CG PRO A 47 9.558 -9.666 1.365 1.00 0.00 C ATOM 724 CD PRO A 47 10.651 -10.580 0.779 1.00 0.00 C ATOM 0 HA PRO A 47 7.986 -11.338 -1.114 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.745 -9.002 0.336 1.00 0.00 H new ATOM 0 HB3 PRO A 47 7.583 -10.570 1.102 1.00 0.00 H new ATOM 0 HG2 PRO A 47 9.851 -8.618 1.296 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.397 -9.883 2.421 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.538 -10.011 0.501 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.969 -11.333 1.500 1.00 0.00 H new ATOM 732 N GLY A 48 7.850 -9.212 -2.540 1.00 0.00 N ATOM 733 CA GLY A 48 7.993 -8.214 -3.628 1.00 0.00 C ATOM 734 C GLY A 48 6.819 -7.231 -3.607 1.00 0.00 C ATOM 735 O GLY A 48 6.136 -7.072 -4.599 1.00 0.00 O ATOM 0 H GLY A 48 6.903 -9.556 -2.382 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.932 -7.672 -3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.034 -8.721 -4.592 1.00 0.00 H new ATOM 739 N PRO A 49 6.622 -6.588 -2.483 1.00 0.00 N ATOM 740 CA PRO A 49 5.544 -5.606 -2.324 1.00 0.00 C ATOM 741 C PRO A 49 5.961 -4.273 -2.953 1.00 0.00 C ATOM 742 O PRO A 49 6.957 -4.197 -3.644 1.00 0.00 O ATOM 743 CB PRO A 49 5.381 -5.493 -0.813 1.00 0.00 C ATOM 744 CG PRO A 49 6.715 -5.964 -0.187 1.00 0.00 C ATOM 745 CD PRO A 49 7.445 -6.776 -1.270 1.00 0.00 C ATOM 0 HA PRO A 49 4.612 -5.891 -2.813 1.00 0.00 H new ATOM 0 HB2 PRO A 49 5.159 -4.466 -0.523 1.00 0.00 H new ATOM 0 HB3 PRO A 49 4.551 -6.109 -0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.316 -5.112 0.130 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.534 -6.573 0.698 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.463 -6.415 -1.420 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.517 -7.829 -0.997 1.00 0.00 H new ATOM 753 N TYR A 50 5.202 -3.226 -2.758 1.00 0.00 N ATOM 754 CA TYR A 50 5.575 -1.932 -3.399 1.00 0.00 C ATOM 755 C TYR A 50 5.542 -0.749 -2.416 1.00 0.00 C ATOM 756 O TYR A 50 4.493 -0.262 -2.048 1.00 0.00 O ATOM 757 CB TYR A 50 4.599 -1.648 -4.541 1.00 0.00 C ATOM 758 CG TYR A 50 5.266 -0.769 -5.571 1.00 0.00 C ATOM 759 CD1 TYR A 50 6.426 -1.207 -6.221 1.00 0.00 C ATOM 760 CD2 TYR A 50 4.723 0.485 -5.877 1.00 0.00 C ATOM 761 CE1 TYR A 50 7.043 -0.391 -7.177 1.00 0.00 C ATOM 762 CE2 TYR A 50 5.341 1.301 -6.832 1.00 0.00 C ATOM 763 CZ TYR A 50 6.501 0.863 -7.482 1.00 0.00 C ATOM 764 OH TYR A 50 7.110 1.666 -8.425 1.00 0.00 O ATOM 0 H TYR A 50 4.354 -3.210 -2.192 1.00 0.00 H new ATOM 0 HA TYR A 50 6.598 -2.030 -3.761 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.278 -2.583 -5.000 1.00 0.00 H new ATOM 0 HB3 TYR A 50 3.705 -1.159 -4.155 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.845 -2.174 -5.985 1.00 0.00 H new ATOM 0 HD2 TYR A 50 3.828 0.823 -5.376 1.00 0.00 H new ATOM 0 HE1 TYR A 50 7.937 -0.729 -7.679 1.00 0.00 H new ATOM 0 HE2 TYR A 50 4.923 2.269 -7.067 1.00 0.00 H new ATOM 0 HH TYR A 50 6.606 2.501 -8.518 1.00 0.00 H new ATOM 774 N CYS A 51 6.692 -0.240 -2.059 1.00 0.00 N ATOM 775 CA CYS A 51 6.753 0.967 -1.179 1.00 0.00 C ATOM 776 C CYS A 51 7.178 2.121 -2.082 1.00 0.00 C ATOM 777 O CYS A 51 7.778 1.912 -3.117 1.00 0.00 O ATOM 778 CB CYS A 51 7.797 0.788 -0.074 1.00 0.00 C ATOM 779 SG CYS A 51 7.780 2.247 1.005 1.00 0.00 S ATOM 0 H CYS A 51 7.599 -0.611 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 51 5.790 1.143 -0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.581 -0.110 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.787 0.655 -0.511 1.00 0.00 H new ATOM 784 N CYS A 52 6.877 3.323 -1.723 1.00 0.00 N ATOM 785 CA CYS A 52 7.276 4.463 -2.597 1.00 0.00 C ATOM 786 C CYS A 52 7.460 5.703 -1.749 1.00 0.00 C ATOM 787 O CYS A 52 7.084 5.731 -0.599 1.00 0.00 O ATOM 788 CB CYS A 52 6.183 4.720 -3.634 1.00 0.00 C ATOM 789 SG CYS A 52 6.792 5.811 -4.941 1.00 0.00 S ATOM 0 H CYS A 52 6.376 3.575 -0.871 1.00 0.00 H new ATOM 0 HA CYS A 52 8.210 4.221 -3.105 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.854 3.775 -4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.315 5.170 -3.152 1.00 0.00 H new ATOM 794 N GLU A 53 8.037 6.723 -2.305 1.00 0.00 N ATOM 795 CA GLU A 53 8.241 7.968 -1.522 1.00 0.00 C ATOM 796 C GLU A 53 7.558 9.154 -2.202 1.00 0.00 C ATOM 797 O GLU A 53 8.044 10.266 -2.171 1.00 0.00 O ATOM 798 CB GLU A 53 9.726 8.239 -1.346 1.00 0.00 C ATOM 799 CG GLU A 53 10.422 6.952 -0.904 1.00 0.00 C ATOM 800 CD GLU A 53 11.742 6.796 -1.660 1.00 0.00 C ATOM 801 OE1 GLU A 53 12.413 7.797 -1.851 1.00 0.00 O ATOM 802 OE2 GLU A 53 12.061 5.681 -2.037 1.00 0.00 O ATOM 0 H GLU A 53 8.377 6.751 -3.266 1.00 0.00 H new ATOM 0 HA GLU A 53 7.790 7.835 -0.539 1.00 0.00 H new ATOM 0 HB2 GLU A 53 10.156 8.597 -2.282 1.00 0.00 H new ATOM 0 HB3 GLU A 53 9.880 9.023 -0.604 1.00 0.00 H new ATOM 0 HG2 GLU A 53 10.607 6.977 0.170 1.00 0.00 H new ATOM 0 HG3 GLU A 53 9.778 6.094 -1.096 1.00 0.00 H new ATOM 809 N SER A 54 6.422 8.929 -2.797 1.00 0.00 N ATOM 810 CA SER A 54 5.689 10.043 -3.456 1.00 0.00 C ATOM 811 C SER A 54 4.207 9.912 -3.115 1.00 0.00 C ATOM 812 O SER A 54 3.741 8.849 -2.755 1.00 0.00 O ATOM 813 CB SER A 54 5.876 9.968 -4.969 1.00 0.00 C ATOM 814 OG SER A 54 6.820 8.950 -5.276 1.00 0.00 O ATOM 0 H SER A 54 5.968 8.018 -2.856 1.00 0.00 H new ATOM 0 HA SER A 54 6.074 11.000 -3.104 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.924 9.755 -5.455 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.222 10.928 -5.352 1.00 0.00 H new ATOM 0 HG SER A 54 6.407 8.071 -5.145 1.00 0.00 H new ATOM 820 N ASP A 55 3.457 10.971 -3.215 1.00 0.00 N ATOM 821 CA ASP A 55 2.013 10.870 -2.877 1.00 0.00 C ATOM 822 C ASP A 55 1.297 10.037 -3.939 1.00 0.00 C ATOM 823 O ASP A 55 1.717 9.967 -5.077 1.00 0.00 O ATOM 824 CB ASP A 55 1.387 12.262 -2.815 1.00 0.00 C ATOM 825 CG ASP A 55 2.360 13.247 -2.175 1.00 0.00 C ATOM 826 OD1 ASP A 55 3.482 13.334 -2.646 1.00 0.00 O ATOM 827 OD2 ASP A 55 1.963 13.900 -1.221 1.00 0.00 O ATOM 0 H ASP A 55 3.777 11.893 -3.513 1.00 0.00 H new ATOM 0 HA ASP A 55 1.910 10.391 -1.903 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.126 12.597 -3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 55 0.462 12.228 -2.240 1.00 0.00 H new ATOM 832 N LYS A 56 0.221 9.400 -3.564 1.00 0.00 N ATOM 833 CA LYS A 56 -0.539 8.555 -4.530 1.00 0.00 C ATOM 834 C LYS A 56 0.441 7.795 -5.428 1.00 0.00 C ATOM 835 O LYS A 56 0.153 7.504 -6.572 1.00 0.00 O ATOM 836 CB LYS A 56 -1.440 9.448 -5.389 1.00 0.00 C ATOM 837 CG LYS A 56 -0.584 10.246 -6.375 1.00 0.00 C ATOM 838 CD LYS A 56 -1.493 11.002 -7.347 1.00 0.00 C ATOM 839 CE LYS A 56 -2.176 10.009 -8.288 1.00 0.00 C ATOM 840 NZ LYS A 56 -3.649 10.051 -8.067 1.00 0.00 N ATOM 0 H LYS A 56 -0.168 9.429 -2.621 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.154 7.840 -3.983 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.163 8.838 -5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.008 10.127 -4.753 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.052 10.948 -5.835 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.076 9.575 -6.925 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.242 11.569 -6.794 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.909 11.721 -7.922 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.945 10.256 -9.324 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.799 9.002 -8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.041 9.092 -8.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.847 10.417 -7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.089 10.673 -8.775 1.00 0.00 H new ATOM 854 N CYS A 57 1.604 7.481 -4.922 1.00 0.00 N ATOM 855 CA CYS A 57 2.605 6.753 -5.753 1.00 0.00 C ATOM 856 C CYS A 57 2.292 5.254 -5.781 1.00 0.00 C ATOM 857 O CYS A 57 2.712 4.549 -6.676 1.00 0.00 O ATOM 858 CB CYS A 57 4.004 6.957 -5.170 1.00 0.00 C ATOM 859 SG CYS A 57 5.203 6.037 -6.166 1.00 0.00 S ATOM 0 H CYS A 57 1.903 7.697 -3.971 1.00 0.00 H new ATOM 0 HA CYS A 57 2.562 7.147 -6.768 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.257 8.017 -5.162 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.034 6.615 -4.136 1.00 0.00 H new ATOM 864 N ASN A 58 1.574 4.753 -4.813 1.00 0.00 N ATOM 865 CA ASN A 58 1.266 3.307 -4.808 1.00 0.00 C ATOM 866 C ASN A 58 -0.063 3.056 -5.521 1.00 0.00 C ATOM 867 O ASN A 58 -0.902 2.320 -5.048 1.00 0.00 O ATOM 868 CB ASN A 58 1.190 2.797 -3.366 1.00 0.00 C ATOM 869 CG ASN A 58 0.448 3.802 -2.477 1.00 0.00 C ATOM 870 OD1 ASN A 58 0.107 4.883 -2.913 1.00 0.00 O ATOM 871 ND2 ASN A 58 0.189 3.490 -1.232 1.00 0.00 N ATOM 0 H ASN A 58 1.192 5.285 -4.031 1.00 0.00 H new ATOM 0 HA ASN A 58 2.057 2.772 -5.333 1.00 0.00 H new ATOM 0 HB2 ASN A 58 0.679 1.835 -3.341 1.00 0.00 H new ATOM 0 HB3 ASN A 58 2.196 2.634 -2.979 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -0.298 4.154 -0.631 1.00 0.00 H new ATOM 0 HD22 ASN A 58 0.474 2.583 -0.864 1.00 0.00 H new ATOM 878 N LEU A 59 -0.259 3.658 -6.660 1.00 0.00 N ATOM 879 CA LEU A 59 -1.531 3.442 -7.400 1.00 0.00 C ATOM 880 C LEU A 59 -1.455 2.110 -8.151 1.00 0.00 C ATOM 881 O LEU A 59 -2.500 1.578 -8.485 1.00 0.00 O ATOM 882 CB LEU A 59 -1.744 4.586 -8.398 1.00 0.00 C ATOM 883 CG LEU A 59 -3.091 4.422 -9.114 1.00 0.00 C ATOM 884 CD1 LEU A 59 -2.949 3.395 -10.238 1.00 0.00 C ATOM 885 CD2 LEU A 59 -4.160 3.948 -8.121 1.00 0.00 C ATOM 886 OXT LEU A 59 -0.349 1.642 -8.374 1.00 0.00 O ATOM 0 H LEU A 59 0.405 4.289 -7.109 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.365 3.419 -6.699 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.715 5.543 -7.877 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -0.935 4.596 -9.128 1.00 0.00 H new ATOM 0 HG LEU A 59 -3.392 5.383 -9.531 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -3.906 3.278 -10.747 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.198 3.737 -10.950 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.642 2.437 -9.819 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.113 3.835 -8.639 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.862 2.990 -7.695 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.266 4.682 -7.323 1.00 0.00 H new TER 898 LEU A 59