USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 296 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 Single : A 1 ASN : amide:sc= 0.29 K(o=0.29,f=-0.73) USER MOD Single : A 1 ASN N :NH3+ -124:sc= 0.136 (180deg=-0.29) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.232 USER MOD Single : A 10 TYR OH : rot 114:sc= 0.708 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.64! C(o=-1.6!,f=-3.1!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HE2:sc= -1.99 F(o=-7.1!,f=-2) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.188 USER MOD Single : A 32 ASN : amide:sc= -0.0206 K(o=-0.021,f=-0.9) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -6.400 11.958 -0.350 1.00 0.00 N ATOM 2 CA ASN A 1 -7.355 10.877 -0.176 1.00 0.00 C ATOM 3 C ASN A 1 -6.870 9.645 -0.943 1.00 0.00 C ATOM 4 O ASN A 1 -6.395 9.759 -2.072 1.00 0.00 O ATOM 5 CB ASN A 1 -8.729 11.263 -0.725 1.00 0.00 C ATOM 6 CG ASN A 1 -8.612 11.854 -2.131 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.227 12.995 -2.324 1.00 0.00 O ATOM 8 ND2 ASN A 1 -8.966 11.015 -3.102 1.00 0.00 N ATOM 0 H1 ASN A 1 -6.078 12.290 0.581 1.00 0.00 H new ATOM 0 H2 ASN A 1 -5.584 11.616 -0.897 1.00 0.00 H new ATOM 0 H3 ASN A 1 -6.853 12.743 -0.859 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.437 10.669 0.891 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -9.375 10.385 -0.748 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.200 11.987 -0.060 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -8.924 11.315 -4.076 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -9.280 10.072 -2.872 1.00 0.00 H new ATOM 16 N SER A 2 -7.005 8.495 -0.298 1.00 0.00 N ATOM 17 CA SER A 2 -6.637 7.238 -0.926 1.00 0.00 C ATOM 18 C SER A 2 -7.659 6.873 -2.005 1.00 0.00 C ATOM 19 O SER A 2 -8.741 6.377 -1.697 1.00 0.00 O ATOM 20 CB SER A 2 -6.534 6.115 0.108 1.00 0.00 C ATOM 21 OG SER A 2 -5.597 6.422 1.137 1.00 0.00 O ATOM 0 H SER A 2 -7.364 8.408 0.653 1.00 0.00 H new ATOM 0 HA SER A 2 -5.658 7.361 -1.388 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.514 5.939 0.551 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.238 5.191 -0.388 1.00 0.00 H new ATOM 0 HG SER A 2 -5.561 5.682 1.778 1.00 0.00 H new ATOM 27 N TYR A 3 -7.279 7.134 -3.247 1.00 0.00 N ATOM 28 CA TYR A 3 -8.172 6.895 -4.368 1.00 0.00 C ATOM 29 C TYR A 3 -7.789 5.611 -5.108 1.00 0.00 C ATOM 30 O TYR A 3 -6.615 5.380 -5.395 1.00 0.00 O ATOM 31 CB TYR A 3 -7.993 8.085 -5.311 1.00 0.00 C ATOM 32 CG TYR A 3 -8.671 7.910 -6.671 1.00 0.00 C ATOM 33 CD1 TYR A 3 -10.022 8.157 -6.805 1.00 0.00 C ATOM 34 CD2 TYR A 3 -7.932 7.504 -7.764 1.00 0.00 C ATOM 35 CE1 TYR A 3 -10.661 7.991 -8.086 1.00 0.00 C ATOM 36 CE2 TYR A 3 -8.571 7.339 -9.044 1.00 0.00 C ATOM 37 CZ TYR A 3 -9.904 7.591 -9.141 1.00 0.00 C ATOM 38 OH TYR A 3 -10.506 7.434 -10.350 1.00 0.00 O ATOM 0 H TYR A 3 -6.365 7.509 -3.502 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.200 6.786 -4.024 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.391 8.979 -4.831 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.928 8.255 -5.467 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.600 8.475 -5.950 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.875 7.310 -7.659 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.718 8.180 -8.205 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.005 7.022 -9.907 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.842 7.146 -11.011 1.00 0.00 H new ATOM 48 N PRO A 4 -8.769 4.756 -5.432 1.00 0.00 N ATOM 49 CA PRO A 4 -8.488 3.543 -6.204 1.00 0.00 C ATOM 50 C PRO A 4 -8.094 3.852 -7.639 1.00 0.00 C ATOM 51 O PRO A 4 -8.910 4.340 -8.419 1.00 0.00 O ATOM 52 CB PRO A 4 -9.798 2.755 -6.131 1.00 0.00 C ATOM 53 CG PRO A 4 -10.844 3.819 -5.955 1.00 0.00 C ATOM 54 CD PRO A 4 -10.200 4.868 -5.095 1.00 0.00 C ATOM 0 HA PRO A 4 -7.639 2.987 -5.806 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.967 2.174 -7.037 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.797 2.053 -5.297 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.151 4.232 -6.916 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.739 3.416 -5.481 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.588 5.862 -5.316 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.379 4.684 -4.036 1.00 0.00 H new ATOM 62 N GLY A 5 -6.842 3.555 -7.953 1.00 0.00 N ATOM 63 CA GLY A 5 -6.318 3.825 -9.280 1.00 0.00 C ATOM 64 C GLY A 5 -4.925 3.216 -9.455 1.00 0.00 C ATOM 65 O GLY A 5 -4.204 3.019 -8.479 1.00 0.00 O ATOM 0 H GLY A 5 -6.174 3.129 -7.310 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.994 3.417 -10.032 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.271 4.902 -9.444 1.00 0.00 H new ATOM 69 N CYS A 6 -4.590 2.936 -10.706 1.00 0.00 N ATOM 70 CA CYS A 6 -3.293 2.362 -11.022 1.00 0.00 C ATOM 71 C CYS A 6 -3.223 2.137 -12.534 1.00 0.00 C ATOM 72 O CYS A 6 -3.789 1.173 -13.048 1.00 0.00 O ATOM 73 CB CYS A 6 -3.039 1.072 -10.240 1.00 0.00 C ATOM 74 SG CYS A 6 -2.059 1.283 -8.709 1.00 0.00 S ATOM 0 H CYS A 6 -5.194 3.096 -11.512 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.504 3.052 -10.721 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.999 0.625 -9.981 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.523 0.365 -10.890 1.00 0.00 H new ATOM 79 N PRO A 7 -2.531 3.016 -13.270 1.00 0.00 N ATOM 80 CA PRO A 7 -2.484 2.907 -14.730 1.00 0.00 C ATOM 81 C PRO A 7 -1.699 1.691 -15.192 1.00 0.00 C ATOM 82 O PRO A 7 -1.310 0.854 -14.379 1.00 0.00 O ATOM 83 CB PRO A 7 -1.818 4.213 -15.170 1.00 0.00 C ATOM 84 CG PRO A 7 -0.967 4.593 -13.992 1.00 0.00 C ATOM 85 CD PRO A 7 -1.749 4.169 -12.783 1.00 0.00 C ATOM 0 HA PRO A 7 -3.474 2.770 -15.166 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.218 4.073 -16.069 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.556 4.983 -15.396 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.001 4.093 -14.029 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.772 5.665 -13.978 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.094 3.891 -11.958 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.395 4.969 -12.421 1.00 0.00 H new ATOM 93 N SER A 8 -1.485 1.626 -16.498 1.00 0.00 N ATOM 94 CA SER A 8 -0.778 0.500 -17.085 1.00 0.00 C ATOM 95 C SER A 8 0.683 0.506 -16.631 1.00 0.00 C ATOM 96 O SER A 8 1.342 -0.533 -16.637 1.00 0.00 O ATOM 97 CB SER A 8 -0.859 0.535 -18.612 1.00 0.00 C ATOM 98 OG SER A 8 -2.205 0.599 -19.075 1.00 0.00 O ATOM 0 H SER A 8 -1.789 2.334 -17.166 1.00 0.00 H new ATOM 0 HA SER A 8 -1.254 -0.419 -16.744 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.306 1.398 -18.984 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.377 -0.353 -19.021 1.00 0.00 H new ATOM 0 HG SER A 8 -2.213 0.621 -20.055 1.00 0.00 H new ATOM 104 N SER A 9 1.147 1.687 -16.248 1.00 0.00 N ATOM 105 CA SER A 9 2.515 1.839 -15.785 1.00 0.00 C ATOM 106 C SER A 9 2.649 1.294 -14.362 1.00 0.00 C ATOM 107 O SER A 9 3.751 1.226 -13.819 1.00 0.00 O ATOM 108 CB SER A 9 2.953 3.304 -15.835 1.00 0.00 C ATOM 109 OG SER A 9 1.887 4.192 -15.509 1.00 0.00 O ATOM 0 H SER A 9 0.599 2.547 -16.249 1.00 0.00 H new ATOM 0 HA SER A 9 3.166 1.270 -16.448 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.779 3.459 -15.141 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.327 3.537 -16.832 1.00 0.00 H new ATOM 0 HG SER A 9 2.208 5.117 -15.551 1.00 0.00 H new ATOM 115 N TYR A 10 1.511 0.918 -13.797 1.00 0.00 N ATOM 116 CA TYR A 10 1.490 0.361 -12.454 1.00 0.00 C ATOM 117 C TYR A 10 0.728 -0.965 -12.422 1.00 0.00 C ATOM 118 O TYR A 10 -0.431 -1.010 -12.014 1.00 0.00 O ATOM 119 CB TYR A 10 0.750 1.381 -11.586 1.00 0.00 C ATOM 120 CG TYR A 10 1.610 2.572 -11.157 1.00 0.00 C ATOM 121 CD1 TYR A 10 2.030 3.493 -12.095 1.00 0.00 C ATOM 122 CD2 TYR A 10 1.963 2.725 -9.832 1.00 0.00 C ATOM 123 CE1 TYR A 10 2.838 4.614 -11.691 1.00 0.00 C ATOM 124 CE2 TYR A 10 2.772 3.846 -9.428 1.00 0.00 C ATOM 125 CZ TYR A 10 3.169 4.736 -10.377 1.00 0.00 C ATOM 126 OH TYR A 10 3.933 5.794 -9.995 1.00 0.00 O ATOM 0 H TYR A 10 0.597 0.988 -14.244 1.00 0.00 H new ATOM 0 HA TYR A 10 2.504 0.169 -12.102 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.116 1.750 -12.135 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.372 0.879 -10.695 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.753 3.373 -13.132 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.633 2.005 -9.098 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.174 5.342 -12.415 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.057 3.977 -8.395 1.00 0.00 H new ATOM 0 HH TYR A 10 3.406 6.388 -9.421 1.00 0.00 H new ATOM 136 N ASP A 11 1.410 -2.014 -12.860 1.00 0.00 N ATOM 137 CA ASP A 11 0.793 -3.326 -12.946 1.00 0.00 C ATOM 138 C ASP A 11 0.751 -3.959 -11.554 1.00 0.00 C ATOM 139 O ASP A 11 1.394 -4.980 -11.314 1.00 0.00 O ATOM 140 CB ASP A 11 1.593 -4.252 -13.863 1.00 0.00 C ATOM 141 CG ASP A 11 0.969 -5.629 -14.097 1.00 0.00 C ATOM 142 OD1 ASP A 11 1.674 -6.647 -14.166 1.00 0.00 O ATOM 143 OD2 ASP A 11 -0.316 -5.633 -14.211 1.00 0.00 O ATOM 0 H ASP A 11 2.385 -1.981 -13.159 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.212 -3.199 -13.349 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.723 -3.760 -14.827 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.588 -4.388 -13.438 1.00 0.00 H new ATOM 149 N GLY A 12 -0.010 -3.327 -10.674 1.00 0.00 N ATOM 150 CA GLY A 12 -0.191 -3.848 -9.330 1.00 0.00 C ATOM 151 C GLY A 12 0.561 -2.996 -8.305 1.00 0.00 C ATOM 152 O GLY A 12 0.028 -2.682 -7.242 1.00 0.00 O ATOM 0 H GLY A 12 -0.509 -2.458 -10.865 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.253 -3.867 -9.084 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.165 -4.877 -9.284 1.00 0.00 H new ATOM 156 N TYR A 13 1.789 -2.646 -8.662 1.00 0.00 N ATOM 157 CA TYR A 13 2.636 -1.874 -7.769 1.00 0.00 C ATOM 158 C TYR A 13 2.658 -2.487 -6.368 1.00 0.00 C ATOM 159 O TYR A 13 2.983 -1.809 -5.394 1.00 0.00 O ATOM 160 CB TYR A 13 2.009 -0.481 -7.693 1.00 0.00 C ATOM 161 CG TYR A 13 2.964 0.605 -7.195 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.071 0.947 -7.945 1.00 0.00 C ATOM 163 CD2 TYR A 13 2.720 1.243 -5.995 1.00 0.00 C ATOM 164 CE1 TYR A 13 4.969 1.970 -7.477 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.618 2.266 -5.528 1.00 0.00 C ATOM 166 CZ TYR A 13 4.700 2.579 -6.291 1.00 0.00 C ATOM 167 OH TYR A 13 5.549 3.545 -5.849 1.00 0.00 O ATOM 0 H TYR A 13 2.217 -2.883 -9.557 1.00 0.00 H new ATOM 0 HA TYR A 13 3.662 -1.852 -8.137 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.644 -0.204 -8.682 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.143 -0.519 -7.033 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.263 0.447 -8.883 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.855 0.974 -5.407 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.838 2.248 -8.055 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.437 2.774 -4.592 1.00 0.00 H new ATOM 0 HH TYR A 13 5.231 3.892 -4.990 1.00 0.00 H new ATOM 177 N CYS A 14 2.309 -3.765 -6.310 1.00 0.00 N ATOM 178 CA CYS A 14 2.214 -4.457 -5.035 1.00 0.00 C ATOM 179 C CYS A 14 2.940 -5.798 -5.163 1.00 0.00 C ATOM 180 O CYS A 14 2.747 -6.523 -6.137 1.00 0.00 O ATOM 181 CB CYS A 14 0.760 -4.636 -4.596 1.00 0.00 C ATOM 182 SG CYS A 14 -0.217 -3.090 -4.526 1.00 0.00 S ATOM 0 H CYS A 14 2.089 -4.338 -7.124 1.00 0.00 H new ATOM 0 HA CYS A 14 2.689 -3.859 -4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.271 -5.328 -5.282 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.748 -5.102 -3.611 1.00 0.00 H new ATOM 187 N LEU A 15 3.763 -6.086 -4.165 1.00 0.00 N ATOM 188 CA LEU A 15 4.440 -7.369 -4.100 1.00 0.00 C ATOM 189 C LEU A 15 4.239 -7.978 -2.711 1.00 0.00 C ATOM 190 O LEU A 15 3.834 -7.285 -1.778 1.00 0.00 O ATOM 191 CB LEU A 15 5.910 -7.220 -4.498 1.00 0.00 C ATOM 192 CG LEU A 15 6.483 -5.803 -4.432 1.00 0.00 C ATOM 193 CD1 LEU A 15 5.760 -4.873 -5.408 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.453 -5.267 -2.999 1.00 0.00 C ATOM 0 H LEU A 15 3.976 -5.452 -3.395 1.00 0.00 H new ATOM 0 HA LEU A 15 4.007 -8.064 -4.819 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.508 -7.863 -3.851 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.030 -7.592 -5.516 1.00 0.00 H new ATOM 0 HG LEU A 15 7.528 -5.842 -4.740 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.187 -3.872 -5.341 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.877 -5.250 -6.424 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.700 -4.833 -5.155 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.866 -4.258 -2.979 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.424 -5.245 -2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.048 -5.915 -2.356 1.00 0.00 H new ATOM 206 N ASN A 16 4.530 -9.267 -2.617 1.00 0.00 N ATOM 207 CA ASN A 16 4.381 -9.978 -1.358 1.00 0.00 C ATOM 208 C ASN A 16 2.913 -10.365 -1.167 1.00 0.00 C ATOM 209 O ASN A 16 2.604 -11.521 -0.883 1.00 0.00 O ATOM 210 CB ASN A 16 4.797 -9.099 -0.176 1.00 0.00 C ATOM 211 CG ASN A 16 6.104 -8.363 -0.474 1.00 0.00 C ATOM 212 OD1 ASN A 16 6.175 -7.145 -0.471 1.00 0.00 O ATOM 213 ND2 ASN A 16 7.132 -9.167 -0.729 1.00 0.00 N ATOM 0 H ASN A 16 4.868 -9.838 -3.392 1.00 0.00 H new ATOM 0 HA ASN A 16 5.019 -10.861 -1.392 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.010 -8.377 0.040 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.917 -9.715 0.715 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.049 -8.772 -0.938 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.004 -10.179 -0.715 1.00 0.00 H new ATOM 220 N GLY A 17 2.048 -9.375 -1.330 1.00 0.00 N ATOM 221 CA GLY A 17 0.621 -9.594 -1.168 1.00 0.00 C ATOM 222 C GLY A 17 -0.089 -8.305 -0.752 1.00 0.00 C ATOM 223 O GLY A 17 -0.267 -8.044 0.437 1.00 0.00 O ATOM 0 H GLY A 17 2.308 -8.419 -1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.198 -9.961 -2.103 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.451 -10.365 -0.417 1.00 0.00 H new ATOM 227 N GLY A 18 -0.475 -7.530 -1.755 1.00 0.00 N ATOM 228 CA GLY A 18 -1.201 -6.296 -1.511 1.00 0.00 C ATOM 229 C GLY A 18 -1.987 -5.867 -2.751 1.00 0.00 C ATOM 230 O GLY A 18 -1.745 -6.367 -3.848 1.00 0.00 O ATOM 0 H GLY A 18 -0.298 -7.733 -2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.884 -6.432 -0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.502 -5.509 -1.229 1.00 0.00 H new ATOM 234 N VAL A 19 -2.914 -4.945 -2.536 1.00 0.00 N ATOM 235 CA VAL A 19 -3.745 -4.451 -3.620 1.00 0.00 C ATOM 236 C VAL A 19 -3.325 -3.023 -3.971 1.00 0.00 C ATOM 237 O VAL A 19 -2.885 -2.270 -3.103 1.00 0.00 O ATOM 238 CB VAL A 19 -5.223 -4.564 -3.239 1.00 0.00 C ATOM 239 CG1 VAL A 19 -6.117 -3.976 -4.333 1.00 0.00 C ATOM 240 CG2 VAL A 19 -5.604 -6.014 -2.940 1.00 0.00 C ATOM 0 H VAL A 19 -3.108 -4.527 -1.626 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.606 -5.058 -4.514 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.380 -3.984 -2.330 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.162 -4.069 -4.038 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.872 -2.923 -4.476 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.954 -4.516 -5.265 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.659 -6.065 -2.672 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.424 -6.627 -3.823 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.001 -6.385 -2.111 1.00 0.00 H new ATOM 250 N CYS A 20 -3.475 -2.691 -5.245 1.00 0.00 N ATOM 251 CA CYS A 20 -3.041 -1.396 -5.738 1.00 0.00 C ATOM 252 C CYS A 20 -4.044 -0.341 -5.264 1.00 0.00 C ATOM 253 O CYS A 20 -5.253 -0.550 -5.343 1.00 0.00 O ATOM 254 CB CYS A 20 -2.885 -1.392 -7.259 1.00 0.00 C ATOM 255 SG CYS A 20 -1.537 -0.328 -7.891 1.00 0.00 S ATOM 0 H CYS A 20 -3.892 -3.298 -5.951 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.054 -1.164 -5.338 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.709 -2.414 -7.595 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.825 -1.067 -7.705 1.00 0.00 H new ATOM 260 N MET A 21 -3.503 0.768 -4.782 1.00 0.00 N ATOM 261 CA MET A 21 -4.335 1.880 -4.353 1.00 0.00 C ATOM 262 C MET A 21 -3.573 3.203 -4.451 1.00 0.00 C ATOM 263 O MET A 21 -2.462 3.324 -3.939 1.00 0.00 O ATOM 264 CB MET A 21 -4.784 1.656 -2.908 1.00 0.00 C ATOM 265 CG MET A 21 -5.965 2.561 -2.554 1.00 0.00 C ATOM 266 SD MET A 21 -7.490 1.824 -3.117 1.00 0.00 S ATOM 267 CE MET A 21 -8.667 2.903 -2.321 1.00 0.00 C ATOM 0 H MET A 21 -2.500 0.921 -4.679 1.00 0.00 H new ATOM 0 HA MET A 21 -5.205 1.932 -5.008 1.00 0.00 H new ATOM 0 HB2 MET A 21 -5.067 0.612 -2.769 1.00 0.00 H new ATOM 0 HB3 MET A 21 -3.953 1.854 -2.231 1.00 0.00 H new ATOM 0 HG2 MET A 21 -6.003 2.717 -1.476 1.00 0.00 H new ATOM 0 HG3 MET A 21 -5.834 3.541 -3.014 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.679 2.583 -2.568 1.00 0.00 H new ATOM 0 HE2 MET A 21 -8.527 2.861 -1.241 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.515 3.925 -2.667 1.00 0.00 H new ATOM 277 N HIS A 22 -4.202 4.163 -5.115 1.00 0.00 N ATOM 278 CA HIS A 22 -3.541 5.422 -5.413 1.00 0.00 C ATOM 279 C HIS A 22 -3.828 6.430 -4.298 1.00 0.00 C ATOM 280 O HIS A 22 -4.786 6.270 -3.544 1.00 0.00 O ATOM 281 CB HIS A 22 -3.949 5.936 -6.795 1.00 0.00 C ATOM 282 CG HIS A 22 -3.208 7.176 -7.234 1.00 0.00 C ATOM 283 ND1 HIS A 22 -1.872 7.442 -7.292 1.00 0.00 N flip ATOM 284 CD2 HIS A 22 -3.854 8.318 -7.675 1.00 0.00 C flip ATOM 285 CE1 HIS A 22 -1.709 8.679 -7.746 1.00 0.00 C flip ATOM 286 NE2 HIS A 22 -2.937 9.224 -7.984 1.00 0.00 N flip ATOM 0 H HIS A 22 -5.161 4.094 -5.454 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.462 5.270 -5.449 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.782 5.147 -7.528 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.018 6.147 -6.791 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.124 6.799 -7.031 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.923 8.449 -7.754 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.761 9.172 -7.901 1.00 0.00 H new ATOM 294 N ILE A 23 -2.980 7.447 -4.229 1.00 0.00 N ATOM 295 CA ILE A 23 -3.207 8.549 -3.311 1.00 0.00 C ATOM 296 C ILE A 23 -3.226 9.863 -4.095 1.00 0.00 C ATOM 297 O ILE A 23 -2.710 9.933 -5.210 1.00 0.00 O ATOM 298 CB ILE A 23 -2.180 8.524 -2.179 1.00 0.00 C ATOM 299 CG1 ILE A 23 -1.300 7.275 -2.265 1.00 0.00 C ATOM 300 CG2 ILE A 23 -2.862 8.651 -0.816 1.00 0.00 C ATOM 301 CD1 ILE A 23 -0.181 7.320 -1.222 1.00 0.00 C ATOM 0 H ILE A 23 -2.135 7.530 -4.794 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.180 8.449 -2.829 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.526 9.388 -2.293 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.910 6.385 -2.111 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.869 7.197 -3.263 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.108 8.630 -0.029 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.410 9.592 -0.769 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.555 7.821 -0.677 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.430 6.421 -1.304 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.441 8.198 -1.394 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.616 7.373 -0.224 1.00 0.00 H new ATOM 313 N GLU A 24 -3.826 10.873 -3.482 1.00 0.00 N ATOM 314 CA GLU A 24 -3.913 12.182 -4.105 1.00 0.00 C ATOM 315 C GLU A 24 -3.300 13.246 -3.193 1.00 0.00 C ATOM 316 O GLU A 24 -2.930 12.956 -2.057 1.00 0.00 O ATOM 317 CB GLU A 24 -5.363 12.528 -4.454 1.00 0.00 C ATOM 318 CG GLU A 24 -5.979 11.458 -5.358 1.00 0.00 C ATOM 319 CD GLU A 24 -7.230 11.989 -6.061 1.00 0.00 C ATOM 320 OE1 GLU A 24 -8.083 12.616 -5.417 1.00 0.00 O ATOM 321 OE2 GLU A 24 -7.297 11.730 -7.323 1.00 0.00 O ATOM 0 H GLU A 24 -4.257 10.811 -2.560 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.345 12.158 -5.035 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.949 12.618 -3.540 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.400 13.496 -4.953 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.248 11.139 -6.101 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.235 10.580 -4.766 1.00 0.00 H new ATOM 329 N SER A 25 -3.212 14.456 -3.726 1.00 0.00 N ATOM 330 CA SER A 25 -2.620 15.558 -2.985 1.00 0.00 C ATOM 331 C SER A 25 -1.107 15.590 -3.215 1.00 0.00 C ATOM 332 O SER A 25 -0.506 16.661 -3.269 1.00 0.00 O ATOM 333 CB SER A 25 -2.928 15.446 -1.491 1.00 0.00 C ATOM 334 OG SER A 25 -2.889 16.713 -0.841 1.00 0.00 O ATOM 0 H SER A 25 -3.540 14.698 -4.661 1.00 0.00 H new ATOM 0 HA SER A 25 -3.056 16.488 -3.349 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.913 15.000 -1.357 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.208 14.776 -1.022 1.00 0.00 H new ATOM 0 HG SER A 25 -3.093 16.599 0.111 1.00 0.00 H new ATOM 340 N LEU A 26 -0.536 14.401 -3.343 1.00 0.00 N ATOM 341 CA LEU A 26 0.879 14.281 -3.655 1.00 0.00 C ATOM 342 C LEU A 26 1.046 13.452 -4.930 1.00 0.00 C ATOM 343 O LEU A 26 2.167 13.136 -5.327 1.00 0.00 O ATOM 344 CB LEU A 26 1.647 13.726 -2.455 1.00 0.00 C ATOM 345 CG LEU A 26 2.313 14.761 -1.547 1.00 0.00 C ATOM 346 CD1 LEU A 26 2.574 14.185 -0.155 1.00 0.00 C ATOM 347 CD2 LEU A 26 3.590 15.312 -2.188 1.00 0.00 C ATOM 0 H LEU A 26 -1.027 13.513 -3.237 1.00 0.00 H new ATOM 0 HA LEU A 26 1.311 15.262 -3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.960 13.132 -1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.416 13.047 -2.824 1.00 0.00 H new ATOM 0 HG LEU A 26 1.626 15.598 -1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.048 14.942 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.629 13.882 0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.231 13.319 -0.237 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.044 16.046 -1.522 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.292 14.496 -2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.345 15.787 -3.138 1.00 0.00 H new ATOM 359 N ASP A 27 -0.085 13.122 -5.537 1.00 0.00 N ATOM 360 CA ASP A 27 -0.080 12.289 -6.728 1.00 0.00 C ATOM 361 C ASP A 27 0.847 11.093 -6.504 1.00 0.00 C ATOM 362 O ASP A 27 1.655 10.760 -7.369 1.00 0.00 O ATOM 363 CB ASP A 27 0.434 13.067 -7.941 1.00 0.00 C ATOM 364 CG ASP A 27 -0.379 14.310 -8.305 1.00 0.00 C ATOM 365 OD1 ASP A 27 -1.498 14.509 -7.810 1.00 0.00 O ATOM 366 OD2 ASP A 27 0.190 15.106 -9.146 1.00 0.00 O ATOM 0 H ASP A 27 -1.011 13.416 -5.226 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.103 11.962 -6.917 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.464 13.368 -7.750 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.452 12.398 -8.802 1.00 0.00 H new ATOM 372 N SER A 28 0.699 10.480 -5.339 1.00 0.00 N ATOM 373 CA SER A 28 1.520 9.334 -4.987 1.00 0.00 C ATOM 374 C SER A 28 0.708 8.045 -5.129 1.00 0.00 C ATOM 375 O SER A 28 -0.517 8.088 -5.232 1.00 0.00 O ATOM 376 CB SER A 28 2.065 9.464 -3.563 1.00 0.00 C ATOM 377 OG SER A 28 3.199 8.627 -3.348 1.00 0.00 O ATOM 0 H SER A 28 0.023 10.755 -4.627 1.00 0.00 H new ATOM 0 HA SER A 28 2.369 9.298 -5.670 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.339 10.502 -3.373 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.282 9.205 -2.850 1.00 0.00 H new ATOM 0 HG SER A 28 3.519 8.739 -2.429 1.00 0.00 H new ATOM 383 N TYR A 29 1.422 6.930 -5.129 1.00 0.00 N ATOM 384 CA TYR A 29 0.780 5.629 -5.193 1.00 0.00 C ATOM 385 C TYR A 29 1.135 4.781 -3.969 1.00 0.00 C ATOM 386 O TYR A 29 2.206 4.945 -3.387 1.00 0.00 O ATOM 387 CB TYR A 29 1.329 4.947 -6.447 1.00 0.00 C ATOM 388 CG TYR A 29 0.815 5.547 -7.757 1.00 0.00 C ATOM 389 CD1 TYR A 29 1.412 6.677 -8.280 1.00 0.00 C ATOM 390 CD2 TYR A 29 -0.245 4.959 -8.416 1.00 0.00 C ATOM 391 CE1 TYR A 29 0.928 7.241 -9.513 1.00 0.00 C ATOM 392 CE2 TYR A 29 -0.729 5.523 -9.649 1.00 0.00 C ATOM 393 CZ TYR A 29 -0.118 6.637 -10.137 1.00 0.00 C ATOM 394 OH TYR A 29 -0.575 7.171 -11.301 1.00 0.00 O ATOM 0 H TYR A 29 2.441 6.901 -5.086 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.304 5.738 -5.218 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.417 5.007 -6.434 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.068 3.889 -6.417 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.242 7.138 -7.764 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.712 4.075 -8.007 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.386 8.124 -9.933 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.558 5.072 -10.175 1.00 0.00 H new ATOM 0 HH TYR A 29 0.164 7.610 -11.772 1.00 0.00 H new ATOM 404 N THR A 30 0.215 3.895 -3.616 1.00 0.00 N ATOM 405 CA THR A 30 0.400 3.051 -2.448 1.00 0.00 C ATOM 406 C THR A 30 -0.253 1.685 -2.669 1.00 0.00 C ATOM 407 O THR A 30 -0.690 1.374 -3.776 1.00 0.00 O ATOM 408 CB THR A 30 -0.151 3.798 -1.232 1.00 0.00 C ATOM 409 OG1 THR A 30 0.308 3.037 -0.118 1.00 0.00 O ATOM 410 CG2 THR A 30 -1.676 3.716 -1.136 1.00 0.00 C ATOM 0 H THR A 30 -0.660 3.744 -4.118 1.00 0.00 H new ATOM 0 HA THR A 30 1.456 2.847 -2.271 1.00 0.00 H new ATOM 0 HB THR A 30 0.154 4.843 -1.280 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.003 3.453 0.713 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.015 4.262 -0.256 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.121 4.155 -2.029 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.980 2.672 -1.055 1.00 0.00 H new ATOM 418 N CYS A 31 -0.298 0.906 -1.598 1.00 0.00 N ATOM 419 CA CYS A 31 -0.787 -0.459 -1.685 1.00 0.00 C ATOM 420 C CYS A 31 -1.465 -0.812 -0.359 1.00 0.00 C ATOM 421 O CYS A 31 -0.917 -0.551 0.710 1.00 0.00 O ATOM 422 CB CYS A 31 0.333 -1.440 -2.033 1.00 0.00 C ATOM 423 SG CYS A 31 0.704 -1.581 -3.819 1.00 0.00 S ATOM 0 H CYS A 31 -0.004 1.195 -0.665 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.513 -0.537 -2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.240 -1.134 -1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.064 -2.426 -1.653 1.00 0.00 H new ATOM 428 N ASN A 32 -2.648 -1.400 -0.474 1.00 0.00 N ATOM 429 CA ASN A 32 -3.326 -1.947 0.688 1.00 0.00 C ATOM 430 C ASN A 32 -2.645 -3.253 1.103 1.00 0.00 C ATOM 431 O ASN A 32 -2.643 -4.224 0.347 1.00 0.00 O ATOM 432 CB ASN A 32 -4.791 -2.258 0.374 1.00 0.00 C ATOM 433 CG ASN A 32 -5.495 -1.035 -0.216 1.00 0.00 C ATOM 434 OD1 ASN A 32 -5.051 0.094 -0.085 1.00 0.00 O ATOM 435 ND2 ASN A 32 -6.616 -1.321 -0.873 1.00 0.00 N ATOM 0 H ASN A 32 -3.153 -1.509 -1.354 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.276 -1.207 1.487 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.848 -3.089 -0.329 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.303 -2.574 1.283 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.159 -0.573 -1.304 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.932 -2.288 -0.945 1.00 0.00 H new ATOM 442 N CYS A 33 -2.083 -3.234 2.303 1.00 0.00 N ATOM 443 CA CYS A 33 -1.204 -4.308 2.733 1.00 0.00 C ATOM 444 C CYS A 33 -1.908 -5.091 3.842 1.00 0.00 C ATOM 445 O CYS A 33 -3.107 -4.925 4.059 1.00 0.00 O ATOM 446 CB CYS A 33 0.158 -3.777 3.186 1.00 0.00 C ATOM 447 SG CYS A 33 0.986 -2.667 1.990 1.00 0.00 S ATOM 0 H CYS A 33 -2.219 -2.493 2.990 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.001 -4.973 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.029 -3.242 4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.814 -4.624 3.388 1.00 0.00 H new ATOM 452 N VAL A 34 -1.133 -5.927 4.518 1.00 0.00 N ATOM 453 CA VAL A 34 -1.703 -6.915 5.418 1.00 0.00 C ATOM 454 C VAL A 34 -0.815 -7.043 6.656 1.00 0.00 C ATOM 455 O VAL A 34 0.091 -6.235 6.861 1.00 0.00 O ATOM 456 CB VAL A 34 -1.898 -8.242 4.682 1.00 0.00 C ATOM 457 CG1 VAL A 34 -2.737 -8.051 3.418 1.00 0.00 C ATOM 458 CG2 VAL A 34 -0.551 -8.890 4.355 1.00 0.00 C ATOM 0 H VAL A 34 -0.115 -5.940 4.460 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.689 -6.599 5.757 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.442 -8.916 5.344 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.860 -9.010 2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.716 -7.655 3.688 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.234 -7.352 2.750 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.718 -9.832 3.832 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.030 -8.221 3.721 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.005 -9.080 5.279 1.00 0.00 H new ATOM 468 N ILE A 35 -1.104 -8.063 7.451 1.00 0.00 N ATOM 469 CA ILE A 35 -0.382 -8.272 8.694 1.00 0.00 C ATOM 470 C ILE A 35 1.100 -7.958 8.476 1.00 0.00 C ATOM 471 O ILE A 35 1.763 -8.604 7.665 1.00 0.00 O ATOM 472 CB ILE A 35 -0.638 -9.680 9.233 1.00 0.00 C ATOM 473 CG1 ILE A 35 -1.997 -9.760 9.931 1.00 0.00 C ATOM 474 CG2 ILE A 35 0.503 -10.136 10.143 1.00 0.00 C ATOM 475 CD1 ILE A 35 -2.231 -11.154 10.518 1.00 0.00 C ATOM 0 H ILE A 35 -1.829 -8.754 7.258 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.744 -7.591 9.464 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.669 -10.369 8.389 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.047 -9.014 10.725 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.789 -9.523 9.221 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.295 -11.140 10.512 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.437 -10.142 9.581 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.592 -9.451 10.986 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.204 -11.184 11.008 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.205 -11.894 9.719 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.451 -11.378 11.246 1.00 0.00 H new ATOM 487 N GLY A 36 1.577 -6.966 9.214 1.00 0.00 N ATOM 488 CA GLY A 36 3.000 -6.675 9.245 1.00 0.00 C ATOM 489 C GLY A 36 3.436 -5.937 7.978 1.00 0.00 C ATOM 490 O GLY A 36 4.288 -5.052 8.033 1.00 0.00 O ATOM 0 H GLY A 36 1.003 -6.354 9.795 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.232 -6.069 10.121 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.563 -7.604 9.341 1.00 0.00 H new ATOM 494 N TYR A 37 2.831 -6.329 6.866 1.00 0.00 N ATOM 495 CA TYR A 37 3.183 -5.753 5.580 1.00 0.00 C ATOM 496 C TYR A 37 2.592 -4.349 5.429 1.00 0.00 C ATOM 497 O TYR A 37 1.392 -4.153 5.617 1.00 0.00 O ATOM 498 CB TYR A 37 2.564 -6.669 4.523 1.00 0.00 C ATOM 499 CG TYR A 37 3.390 -7.922 4.227 1.00 0.00 C ATOM 500 CD1 TYR A 37 4.483 -7.845 3.388 1.00 0.00 C ATOM 501 CD2 TYR A 37 3.042 -9.129 4.797 1.00 0.00 C ATOM 502 CE1 TYR A 37 5.261 -9.025 3.110 1.00 0.00 C ATOM 503 CE2 TYR A 37 3.819 -10.308 4.518 1.00 0.00 C ATOM 504 CZ TYR A 37 4.891 -10.198 3.687 1.00 0.00 C ATOM 505 OH TYR A 37 5.624 -11.312 3.425 1.00 0.00 O ATOM 0 H TYR A 37 2.099 -7.039 6.830 1.00 0.00 H new ATOM 0 HA TYR A 37 4.265 -5.671 5.480 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.571 -6.971 4.855 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.434 -6.105 3.599 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.755 -6.901 2.940 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.186 -9.189 5.453 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.120 -8.978 2.457 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.557 -11.259 4.958 1.00 0.00 H new ATOM 0 HH TYR A 37 5.243 -12.075 3.907 1.00 0.00 H new ATOM 515 N SER A 38 3.462 -3.408 5.091 1.00 0.00 N ATOM 516 CA SER A 38 3.048 -2.022 4.948 1.00 0.00 C ATOM 517 C SER A 38 4.090 -1.246 4.141 1.00 0.00 C ATOM 518 O SER A 38 4.991 -1.840 3.549 1.00 0.00 O ATOM 519 CB SER A 38 2.839 -1.368 6.314 1.00 0.00 C ATOM 520 OG SER A 38 4.072 -1.011 6.931 1.00 0.00 O ATOM 0 H SER A 38 4.452 -3.578 4.912 1.00 0.00 H new ATOM 0 HA SER A 38 2.097 -2.001 4.416 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.221 -0.478 6.198 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.294 -2.053 6.964 1.00 0.00 H new ATOM 0 HG SER A 38 3.894 -0.595 7.800 1.00 0.00 H new ATOM 526 N GLY A 39 3.935 0.070 4.145 1.00 0.00 N ATOM 527 CA GLY A 39 4.805 0.928 3.361 1.00 0.00 C ATOM 528 C GLY A 39 4.416 0.900 1.881 1.00 0.00 C ATOM 529 O GLY A 39 3.412 0.294 1.511 1.00 0.00 O ATOM 0 H GLY A 39 3.219 0.562 4.679 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.748 1.950 3.736 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.840 0.604 3.475 1.00 0.00 H new ATOM 533 N ASP A 40 5.233 1.563 1.074 1.00 0.00 N ATOM 534 CA ASP A 40 4.993 1.612 -0.358 1.00 0.00 C ATOM 535 C ASP A 40 5.149 0.208 -0.945 1.00 0.00 C ATOM 536 O ASP A 40 6.241 -0.358 -0.927 1.00 0.00 O ATOM 537 CB ASP A 40 5.999 2.530 -1.054 1.00 0.00 C ATOM 538 CG ASP A 40 7.469 2.198 -0.788 1.00 0.00 C ATOM 539 OD1 ASP A 40 7.878 1.986 0.364 1.00 0.00 O ATOM 540 OD2 ASP A 40 8.217 2.161 -1.837 1.00 0.00 O ATOM 0 H ASP A 40 6.061 2.070 1.385 1.00 0.00 H new ATOM 0 HA ASP A 40 3.985 1.995 -0.518 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.822 2.490 -2.129 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.811 3.556 -0.738 1.00 0.00 H new ATOM 546 N ARG A 41 4.041 -0.314 -1.451 1.00 0.00 N ATOM 547 CA ARG A 41 4.065 -1.587 -2.149 1.00 0.00 C ATOM 548 C ARG A 41 4.187 -2.738 -1.148 1.00 0.00 C ATOM 549 O ARG A 41 4.483 -3.869 -1.531 1.00 0.00 O ATOM 550 CB ARG A 41 5.232 -1.654 -3.136 1.00 0.00 C ATOM 551 CG ARG A 41 5.311 -0.378 -3.977 1.00 0.00 C ATOM 552 CD ARG A 41 6.765 0.058 -4.178 1.00 0.00 C ATOM 553 NE ARG A 41 7.535 -1.031 -4.819 1.00 0.00 N ATOM 554 CZ ARG A 41 7.512 -1.296 -6.142 1.00 0.00 C ATOM 555 NH1 ARG A 41 6.741 -0.569 -6.927 1.00 0.00 N ATOM 556 NH2 ARG A 41 8.267 -2.293 -6.654 1.00 0.00 N ATOM 0 H ARG A 41 3.121 0.122 -1.391 1.00 0.00 H new ATOM 0 HA ARG A 41 3.131 -1.678 -2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.166 -1.794 -2.592 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.111 -2.518 -3.790 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.841 -0.547 -4.946 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.753 0.420 -3.487 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.802 0.954 -4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.213 0.315 -3.218 1.00 0.00 H new ATOM 0 HE ARG A 41 8.120 -1.618 -4.224 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.173 0.181 -6.532 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.712 -0.757 -7.929 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.860 -2.851 -6.039 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.244 -2.487 -7.655 1.00 0.00 H new ATOM 569 N CYS A 42 3.953 -2.410 0.113 1.00 0.00 N ATOM 570 CA CYS A 42 3.977 -3.413 1.165 1.00 0.00 C ATOM 571 C CYS A 42 5.419 -3.899 1.332 1.00 0.00 C ATOM 572 O CYS A 42 5.655 -4.983 1.863 1.00 0.00 O ATOM 573 CB CYS A 42 3.017 -4.567 0.868 1.00 0.00 C ATOM 574 SG CYS A 42 1.315 -4.056 0.433 1.00 0.00 S ATOM 0 H CYS A 42 3.746 -1.463 0.431 1.00 0.00 H new ATOM 0 HA CYS A 42 3.632 -2.972 2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.425 -5.158 0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.974 -5.219 1.740 1.00 0.00 H new ATOM 579 N GLN A 43 6.346 -3.073 0.867 1.00 0.00 N ATOM 580 CA GLN A 43 7.757 -3.401 0.966 1.00 0.00 C ATOM 581 C GLN A 43 8.131 -3.705 2.418 1.00 0.00 C ATOM 582 O GLN A 43 8.893 -4.632 2.686 1.00 0.00 O ATOM 583 CB GLN A 43 8.623 -2.273 0.401 1.00 0.00 C ATOM 584 CG GLN A 43 10.110 -2.598 0.547 1.00 0.00 C ATOM 585 CD GLN A 43 10.976 -1.478 -0.034 1.00 0.00 C ATOM 586 OE1 GLN A 43 11.276 -1.441 -1.216 1.00 0.00 O ATOM 587 NE2 GLN A 43 11.359 -0.571 0.859 1.00 0.00 N ATOM 0 H GLN A 43 6.146 -2.178 0.421 1.00 0.00 H new ATOM 0 HA GLN A 43 7.945 -4.293 0.369 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.383 -2.117 -0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 43 8.398 -1.342 0.921 1.00 0.00 H new ATOM 0 HG2 GLN A 43 10.353 -2.741 1.600 1.00 0.00 H new ATOM 0 HG3 GLN A 43 10.333 -3.536 0.038 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.072 -0.662 1.834 1.00 0.00 H new ATOM 0 HE22 GLN A 43 11.940 0.216 0.570 1.00 0.00 H new ATOM 596 N THR A 44 7.578 -2.904 3.317 1.00 0.00 N ATOM 597 CA THR A 44 7.862 -3.060 4.734 1.00 0.00 C ATOM 598 C THR A 44 7.302 -4.388 5.247 1.00 0.00 C ATOM 599 O THR A 44 6.160 -4.450 5.698 1.00 0.00 O ATOM 600 CB THR A 44 7.301 -1.840 5.466 1.00 0.00 C ATOM 601 OG1 THR A 44 7.870 -0.730 4.778 1.00 0.00 O ATOM 602 CG2 THR A 44 7.842 -1.712 6.891 1.00 0.00 C ATOM 0 H THR A 44 6.935 -2.145 3.092 1.00 0.00 H new ATOM 0 HA THR A 44 8.935 -3.103 4.920 1.00 0.00 H new ATOM 0 HB THR A 44 6.213 -1.903 5.495 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.557 0.104 5.187 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.412 -0.830 7.366 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.573 -2.600 7.463 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.927 -1.615 6.861 1.00 0.00 H new ATOM 610 N ARG A 45 8.131 -5.417 5.160 1.00 0.00 N ATOM 611 CA ARG A 45 7.706 -6.755 5.534 1.00 0.00 C ATOM 612 C ARG A 45 7.431 -6.825 7.037 1.00 0.00 C ATOM 613 O ARG A 45 8.021 -6.076 7.815 1.00 0.00 O ATOM 614 CB ARG A 45 8.768 -7.793 5.168 1.00 0.00 C ATOM 615 CG ARG A 45 8.172 -8.905 4.303 1.00 0.00 C ATOM 616 CD ARG A 45 9.123 -10.101 4.214 1.00 0.00 C ATOM 617 NE ARG A 45 10.403 -9.684 3.597 1.00 0.00 N ATOM 618 CZ ARG A 45 11.553 -9.514 4.282 1.00 0.00 C ATOM 619 NH1 ARG A 45 11.562 -9.735 5.584 1.00 0.00 N ATOM 620 NH2 ARG A 45 12.679 -9.125 3.646 1.00 0.00 N ATOM 0 H ARG A 45 9.096 -5.351 4.836 1.00 0.00 H new ATOM 0 HA ARG A 45 6.792 -6.978 4.984 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.585 -7.309 4.633 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.191 -8.221 6.076 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.218 -9.225 4.722 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.968 -8.523 3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.304 -10.507 5.209 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.667 -10.896 3.624 1.00 0.00 H new ATOM 0 HE ARG A 45 10.416 -9.515 2.591 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.708 -10.030 6.057 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.423 -9.611 6.116 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.664 -8.957 2.640 1.00 0.00 H new ATOM 0 HH22 ARG A 45 13.544 -8.999 4.172 1.00 0.00 H new