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= -0.278 X(o=-0.28,f=-0.02) USER MOD Single : A 1 ASN N :NH3+ -151:sc= -0.0633 (180deg=-0.577) 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 USER MOD Single : A 10 TYR OH : rot -107:sc= 0.549 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.0105 K(o=0.011,f=-0.56) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HE2:sc= -2.42 F(o=-5.3!,f=-2.4) 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 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.334 USER MOD Single : A 32 ASN : amide:sc= -0.147 K(o=-0.15,f=-1.3) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= -0.0929 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 -5.726 12.314 0.279 1.00 0.00 N ATOM 2 CA ASN A 1 -6.832 11.372 0.279 1.00 0.00 C ATOM 3 C ASN A 1 -6.445 10.137 -0.535 1.00 0.00 C ATOM 4 O ASN A 1 -5.749 10.246 -1.544 1.00 0.00 O ATOM 5 CB ASN A 1 -8.079 11.987 -0.359 1.00 0.00 C ATOM 6 CG ASN A 1 -8.585 13.176 0.460 1.00 0.00 C ATOM 7 OD1 ASN A 1 -9.477 13.059 1.285 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.968 14.322 0.188 1.00 0.00 N ATOM 0 H1 ASN A 1 -5.747 12.874 1.155 1.00 0.00 H new ATOM 0 H2 ASN A 1 -4.827 11.794 0.222 1.00 0.00 H new ATOM 0 H3 ASN A 1 -5.811 12.949 -0.540 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.049 11.108 1.314 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.850 12.311 -1.374 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.863 11.233 -0.434 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -8.233 15.174 0.682 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -7.229 14.349 -0.515 1.00 0.00 H new ATOM 16 N SER A 2 -6.912 8.989 -0.067 1.00 0.00 N ATOM 17 CA SER A 2 -6.633 7.735 -0.747 1.00 0.00 C ATOM 18 C SER A 2 -7.748 7.425 -1.748 1.00 0.00 C ATOM 19 O SER A 2 -8.925 7.614 -1.450 1.00 0.00 O ATOM 20 CB SER A 2 -6.484 6.587 0.253 1.00 0.00 C ATOM 21 OG SER A 2 -5.428 6.822 1.182 1.00 0.00 O ATOM 0 H SER A 2 -7.482 8.901 0.775 1.00 0.00 H new ATOM 0 HA SER A 2 -5.689 7.839 -1.283 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.421 6.454 0.795 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.293 5.659 -0.286 1.00 0.00 H new ATOM 0 HG SER A 2 -5.366 6.068 1.804 1.00 0.00 H new ATOM 27 N TYR A 3 -7.336 6.952 -2.916 1.00 0.00 N ATOM 28 CA TYR A 3 -8.280 6.665 -3.982 1.00 0.00 C ATOM 29 C TYR A 3 -7.914 5.366 -4.703 1.00 0.00 C ATOM 30 O TYR A 3 -6.765 5.173 -5.100 1.00 0.00 O ATOM 31 CB TYR A 3 -8.169 7.830 -4.968 1.00 0.00 C ATOM 32 CG TYR A 3 -8.875 7.584 -6.303 1.00 0.00 C ATOM 33 CD1 TYR A 3 -10.251 7.651 -6.379 1.00 0.00 C ATOM 34 CD2 TYR A 3 -8.135 7.295 -7.431 1.00 0.00 C ATOM 35 CE1 TYR A 3 -10.915 7.420 -7.636 1.00 0.00 C ATOM 36 CE2 TYR A 3 -8.799 7.063 -8.688 1.00 0.00 C ATOM 37 CZ TYR A 3 -10.156 7.138 -8.728 1.00 0.00 C ATOM 38 OH TYR A 3 -10.783 6.919 -9.914 1.00 0.00 O ATOM 0 H TYR A 3 -6.361 6.761 -3.147 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.287 6.550 -3.582 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.588 8.724 -4.507 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.115 8.033 -5.158 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.830 7.877 -5.496 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.058 7.243 -7.372 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.991 7.470 -7.709 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.232 6.835 -9.578 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.116 6.730 -10.607 1.00 0.00 H new ATOM 48 N PRO A 4 -8.879 4.454 -4.886 1.00 0.00 N ATOM 49 CA PRO A 4 -8.616 3.213 -5.618 1.00 0.00 C ATOM 50 C PRO A 4 -8.373 3.458 -7.099 1.00 0.00 C ATOM 51 O PRO A 4 -9.319 3.641 -7.863 1.00 0.00 O ATOM 52 CB PRO A 4 -9.875 2.378 -5.379 1.00 0.00 C ATOM 53 CG PRO A 4 -10.948 3.406 -5.158 1.00 0.00 C ATOM 54 CD PRO A 4 -10.276 4.526 -4.418 1.00 0.00 C ATOM 0 HA PRO A 4 -7.709 2.715 -5.276 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.101 1.741 -6.234 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.763 1.724 -4.514 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.362 3.753 -6.105 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.775 2.993 -4.581 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.729 5.490 -4.650 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.346 4.393 -3.338 1.00 0.00 H new ATOM 62 N GLY A 5 -7.101 3.453 -7.465 1.00 0.00 N ATOM 63 CA GLY A 5 -6.717 3.724 -8.841 1.00 0.00 C ATOM 64 C GLY A 5 -5.216 3.512 -9.044 1.00 0.00 C ATOM 65 O GLY A 5 -4.427 3.705 -8.119 1.00 0.00 O ATOM 0 H GLY A 5 -6.322 3.266 -6.834 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.274 3.071 -9.513 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.981 4.749 -9.101 1.00 0.00 H new ATOM 69 N CYS A 6 -4.864 3.119 -10.259 1.00 0.00 N ATOM 70 CA CYS A 6 -3.468 2.925 -10.608 1.00 0.00 C ATOM 71 C CYS A 6 -3.402 2.311 -12.008 1.00 0.00 C ATOM 72 O CYS A 6 -3.871 1.194 -12.221 1.00 0.00 O ATOM 73 CB CYS A 6 -2.739 2.065 -9.574 1.00 0.00 C ATOM 74 SG CYS A 6 -3.693 0.628 -8.963 1.00 0.00 S ATOM 0 H CYS A 6 -5.523 2.930 -11.015 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.956 3.887 -10.610 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.808 1.706 -10.012 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.470 2.693 -8.724 1.00 0.00 H new ATOM 79 N PRO A 7 -2.824 3.026 -12.982 1.00 0.00 N ATOM 80 CA PRO A 7 -2.796 2.535 -14.363 1.00 0.00 C ATOM 81 C PRO A 7 -1.894 1.322 -14.525 1.00 0.00 C ATOM 82 O PRO A 7 -1.326 0.831 -13.550 1.00 0.00 O ATOM 83 CB PRO A 7 -2.282 3.734 -15.163 1.00 0.00 C ATOM 84 CG PRO A 7 -1.452 4.496 -14.171 1.00 0.00 C ATOM 85 CD PRO A 7 -2.160 4.336 -12.856 1.00 0.00 C ATOM 0 HA PRO A 7 -3.774 2.191 -14.699 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.689 3.418 -16.022 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.102 4.340 -15.548 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.437 4.101 -14.122 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.372 5.547 -14.450 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.462 4.354 -12.019 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.880 5.137 -12.687 1.00 0.00 H new ATOM 93 N SER A 8 -1.786 0.866 -15.765 1.00 0.00 N ATOM 94 CA SER A 8 -0.998 -0.318 -16.061 1.00 0.00 C ATOM 95 C SER A 8 0.470 -0.071 -15.703 1.00 0.00 C ATOM 96 O SER A 8 1.226 -1.017 -15.489 1.00 0.00 O ATOM 97 CB SER A 8 -1.125 -0.710 -17.534 1.00 0.00 C ATOM 98 OG SER A 8 -2.486 -0.863 -17.929 1.00 0.00 O ATOM 0 H SER A 8 -2.231 1.296 -16.576 1.00 0.00 H new ATOM 0 HA SER A 8 -1.380 -1.143 -15.459 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.651 0.051 -18.154 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.589 -1.643 -17.709 1.00 0.00 H new ATOM 0 HG SER A 8 -2.526 -1.112 -18.876 1.00 0.00 H new ATOM 104 N SER A 9 0.826 1.203 -15.648 1.00 0.00 N ATOM 105 CA SER A 9 2.188 1.585 -15.314 1.00 0.00 C ATOM 106 C SER A 9 2.585 0.980 -13.965 1.00 0.00 C ATOM 107 O SER A 9 3.747 0.639 -13.752 1.00 0.00 O ATOM 108 CB SER A 9 2.339 3.107 -15.278 1.00 0.00 C ATOM 109 OG SER A 9 3.697 3.504 -15.101 1.00 0.00 O ATOM 0 H SER A 9 0.196 1.984 -15.829 1.00 0.00 H new ATOM 0 HA SER A 9 2.852 1.199 -16.088 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.955 3.532 -16.205 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.734 3.512 -14.467 1.00 0.00 H new ATOM 0 HG SER A 9 3.752 4.482 -15.085 1.00 0.00 H new ATOM 115 N TYR A 10 1.597 0.866 -13.090 1.00 0.00 N ATOM 116 CA TYR A 10 1.828 0.309 -11.768 1.00 0.00 C ATOM 117 C TYR A 10 1.139 -1.049 -11.616 1.00 0.00 C ATOM 118 O TYR A 10 0.474 -1.302 -10.613 1.00 0.00 O ATOM 119 CB TYR A 10 1.206 1.297 -10.779 1.00 0.00 C ATOM 120 CG TYR A 10 1.866 2.677 -10.781 1.00 0.00 C ATOM 121 CD1 TYR A 10 2.932 2.934 -9.943 1.00 0.00 C ATOM 122 CD2 TYR A 10 1.396 3.666 -11.621 1.00 0.00 C ATOM 123 CE1 TYR A 10 3.553 4.233 -9.944 1.00 0.00 C ATOM 124 CE2 TYR A 10 2.016 4.966 -11.622 1.00 0.00 C ATOM 125 CZ TYR A 10 3.065 5.184 -10.783 1.00 0.00 C ATOM 126 OH TYR A 10 3.652 6.411 -10.785 1.00 0.00 O ATOM 0 H TYR A 10 0.634 1.150 -13.271 1.00 0.00 H new ATOM 0 HA TYR A 10 2.894 0.160 -11.596 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.147 1.411 -11.013 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.267 0.878 -9.775 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.301 2.160 -9.286 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.563 3.465 -12.278 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.388 4.447 -9.293 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.657 5.749 -12.273 1.00 0.00 H new ATOM 0 HH TYR A 10 3.061 7.057 -10.345 1.00 0.00 H new ATOM 136 N ASP A 11 1.321 -1.885 -12.627 1.00 0.00 N ATOM 137 CA ASP A 11 0.746 -3.219 -12.607 1.00 0.00 C ATOM 138 C ASP A 11 1.747 -4.192 -11.981 1.00 0.00 C ATOM 139 O ASP A 11 1.934 -5.301 -12.477 1.00 0.00 O ATOM 140 CB ASP A 11 0.436 -3.707 -14.023 1.00 0.00 C ATOM 141 CG ASP A 11 -0.338 -5.025 -14.098 1.00 0.00 C ATOM 142 OD1 ASP A 11 -0.084 -5.865 -14.975 1.00 0.00 O ATOM 143 OD2 ASP A 11 -1.248 -5.175 -13.197 1.00 0.00 O ATOM 0 H ASP A 11 1.859 -1.665 -13.465 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.177 -3.179 -12.029 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.137 -2.937 -14.539 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.375 -3.823 -14.565 1.00 0.00 H new ATOM 149 N GLY A 12 2.364 -3.740 -10.898 1.00 0.00 N ATOM 150 CA GLY A 12 3.325 -4.566 -10.187 1.00 0.00 C ATOM 151 C GLY A 12 3.962 -3.792 -9.030 1.00 0.00 C ATOM 152 O GLY A 12 5.163 -3.902 -8.792 1.00 0.00 O ATOM 0 H GLY A 12 2.217 -2.814 -10.497 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.830 -5.458 -9.804 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.101 -4.902 -10.875 1.00 0.00 H new ATOM 156 N TYR A 13 3.127 -3.025 -8.344 1.00 0.00 N ATOM 157 CA TYR A 13 3.599 -2.205 -7.241 1.00 0.00 C ATOM 158 C TYR A 13 3.141 -2.775 -5.897 1.00 0.00 C ATOM 159 O TYR A 13 3.326 -2.147 -4.856 1.00 0.00 O ATOM 160 CB TYR A 13 2.967 -0.826 -7.439 1.00 0.00 C ATOM 161 CG TYR A 13 3.881 0.339 -7.055 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.941 0.681 -7.869 1.00 0.00 C ATOM 163 CD2 TYR A 13 3.642 1.048 -5.894 1.00 0.00 C ATOM 164 CE1 TYR A 13 5.801 1.779 -7.506 1.00 0.00 C ATOM 165 CE2 TYR A 13 4.503 2.144 -5.533 1.00 0.00 C ATOM 166 CZ TYR A 13 5.539 2.456 -6.357 1.00 0.00 C ATOM 167 OH TYR A 13 6.351 3.492 -6.015 1.00 0.00 O ATOM 0 H TYR A 13 2.127 -2.954 -8.531 1.00 0.00 H new ATOM 0 HA TYR A 13 4.688 -2.168 -7.230 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.677 -0.717 -8.484 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.054 -0.768 -6.847 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.126 0.127 -8.777 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.811 0.781 -5.258 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.635 2.058 -8.133 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.330 2.706 -4.627 1.00 0.00 H new ATOM 0 HH TYR A 13 6.044 3.884 -5.171 1.00 0.00 H new ATOM 177 N CYS A 14 2.552 -3.961 -5.964 1.00 0.00 N ATOM 178 CA CYS A 14 2.081 -4.631 -4.764 1.00 0.00 C ATOM 179 C CYS A 14 2.531 -6.091 -4.822 1.00 0.00 C ATOM 180 O CYS A 14 2.051 -6.859 -5.654 1.00 0.00 O ATOM 181 CB CYS A 14 0.565 -4.506 -4.603 1.00 0.00 C ATOM 182 SG CYS A 14 -0.169 -3.015 -5.370 1.00 0.00 S ATOM 0 H CYS A 14 2.391 -4.474 -6.831 1.00 0.00 H new ATOM 0 HA CYS A 14 2.513 -4.153 -3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.094 -5.389 -5.035 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.326 -4.505 -3.540 1.00 0.00 H new ATOM 187 N LEU A 15 3.448 -6.432 -3.928 1.00 0.00 N ATOM 188 CA LEU A 15 4.019 -7.768 -3.913 1.00 0.00 C ATOM 189 C LEU A 15 3.353 -8.591 -2.809 1.00 0.00 C ATOM 190 O LEU A 15 2.628 -8.047 -1.976 1.00 0.00 O ATOM 191 CB LEU A 15 5.543 -7.697 -3.792 1.00 0.00 C ATOM 192 CG LEU A 15 6.213 -6.490 -4.452 1.00 0.00 C ATOM 193 CD1 LEU A 15 7.697 -6.423 -4.090 1.00 0.00 C ATOM 194 CD2 LEU A 15 5.991 -6.500 -5.966 1.00 0.00 C ATOM 0 H LEU A 15 3.810 -5.806 -3.209 1.00 0.00 H new ATOM 0 HA LEU A 15 3.819 -8.278 -4.855 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.804 -7.699 -2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.965 -8.604 -4.226 1.00 0.00 H new ATOM 0 HG LEU A 15 5.746 -5.584 -4.065 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.150 -5.556 -4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.804 -6.335 -3.009 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.196 -7.330 -4.431 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.477 -5.632 -6.411 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.415 -7.410 -6.390 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.922 -6.465 -6.177 1.00 0.00 H new ATOM 206 N ASN A 16 3.620 -9.888 -2.837 1.00 0.00 N ATOM 207 CA ASN A 16 3.136 -10.776 -1.794 1.00 0.00 C ATOM 208 C ASN A 16 1.652 -10.497 -1.544 1.00 0.00 C ATOM 209 O ASN A 16 1.267 -10.115 -0.440 1.00 0.00 O ATOM 210 CB ASN A 16 3.888 -10.546 -0.483 1.00 0.00 C ATOM 211 CG ASN A 16 5.401 -10.585 -0.703 1.00 0.00 C ATOM 212 OD1 ASN A 16 5.903 -11.196 -1.633 1.00 0.00 O ATOM 213 ND2 ASN A 16 6.098 -9.901 0.200 1.00 0.00 N ATOM 0 H ASN A 16 4.166 -10.346 -3.567 1.00 0.00 H new ATOM 0 HA ASN A 16 3.293 -11.803 -2.124 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.603 -9.582 -0.061 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.603 -11.308 0.242 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.116 -9.866 0.139 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.615 -9.412 0.953 1.00 0.00 H new ATOM 220 N GLY A 17 0.860 -10.701 -2.586 1.00 0.00 N ATOM 221 CA GLY A 17 -0.583 -10.590 -2.463 1.00 0.00 C ATOM 222 C GLY A 17 -0.979 -9.237 -1.866 1.00 0.00 C ATOM 223 O GLY A 17 -1.634 -9.182 -0.826 1.00 0.00 O ATOM 0 H GLY A 17 1.191 -10.943 -3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.046 -10.709 -3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.961 -11.395 -1.832 1.00 0.00 H new ATOM 227 N GLY A 18 -0.565 -8.181 -2.550 1.00 0.00 N ATOM 228 CA GLY A 18 -0.874 -6.833 -2.104 1.00 0.00 C ATOM 229 C GLY A 18 -1.950 -6.196 -2.985 1.00 0.00 C ATOM 230 O GLY A 18 -2.146 -6.608 -4.127 1.00 0.00 O ATOM 0 H GLY A 18 -0.018 -8.231 -3.410 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.215 -6.858 -1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.029 -6.223 -2.128 1.00 0.00 H new ATOM 234 N VAL A 19 -2.620 -5.201 -2.420 1.00 0.00 N ATOM 235 CA VAL A 19 -3.661 -4.494 -3.145 1.00 0.00 C ATOM 236 C VAL A 19 -3.178 -3.081 -3.474 1.00 0.00 C ATOM 237 O VAL A 19 -2.333 -2.530 -2.770 1.00 0.00 O ATOM 238 CB VAL A 19 -4.962 -4.509 -2.340 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.020 -3.327 -1.370 1.00 0.00 C ATOM 240 CG2 VAL A 19 -6.180 -4.519 -3.265 1.00 0.00 C ATOM 0 H VAL A 19 -2.461 -4.869 -1.469 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.874 -4.993 -4.091 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.981 -5.427 -1.752 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.955 -3.361 -0.810 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.180 -3.383 -0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.967 -2.394 -1.930 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.091 -4.530 -2.667 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.168 -3.628 -3.892 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.150 -5.407 -3.896 1.00 0.00 H new ATOM 250 N CYS A 20 -3.735 -2.533 -4.544 1.00 0.00 N ATOM 251 CA CYS A 20 -3.273 -1.254 -5.057 1.00 0.00 C ATOM 252 C CYS A 20 -4.134 -0.150 -4.439 1.00 0.00 C ATOM 253 O CYS A 20 -5.315 -0.357 -4.167 1.00 0.00 O ATOM 254 CB CYS A 20 -3.305 -1.213 -6.586 1.00 0.00 C ATOM 255 SG CYS A 20 -2.409 0.197 -7.334 1.00 0.00 S ATOM 0 H CYS A 20 -4.502 -2.951 -5.070 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.231 -1.102 -4.776 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.880 -2.140 -6.969 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.344 -1.180 -6.913 1.00 0.00 H new ATOM 260 N MET A 21 -3.508 1.000 -4.235 1.00 0.00 N ATOM 261 CA MET A 21 -4.221 2.163 -3.735 1.00 0.00 C ATOM 262 C MET A 21 -3.459 3.451 -4.051 1.00 0.00 C ATOM 263 O MET A 21 -2.230 3.470 -4.037 1.00 0.00 O ATOM 264 CB MET A 21 -4.406 2.037 -2.221 1.00 0.00 C ATOM 265 CG MET A 21 -5.555 2.922 -1.734 1.00 0.00 C ATOM 266 SD MET A 21 -7.118 2.233 -2.251 1.00 0.00 S ATOM 267 CE MET A 21 -8.238 3.354 -1.429 1.00 0.00 C ATOM 0 H MET A 21 -2.514 1.151 -4.407 1.00 0.00 H new ATOM 0 HA MET A 21 -5.193 2.209 -4.226 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.607 0.998 -1.961 1.00 0.00 H new ATOM 0 HB3 MET A 21 -3.484 2.320 -1.713 1.00 0.00 H new ATOM 0 HG2 MET A 21 -5.526 3.004 -0.647 1.00 0.00 H new ATOM 0 HG3 MET A 21 -5.443 3.930 -2.133 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.266 3.066 -1.647 1.00 0.00 H new ATOM 0 HE2 MET A 21 -8.070 3.312 -0.353 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.063 4.369 -1.784 1.00 0.00 H new ATOM 277 N HIS A 22 -4.222 4.499 -4.330 1.00 0.00 N ATOM 278 CA HIS A 22 -3.638 5.752 -4.777 1.00 0.00 C ATOM 279 C HIS A 22 -3.571 6.733 -3.606 1.00 0.00 C ATOM 280 O HIS A 22 -4.346 6.628 -2.657 1.00 0.00 O ATOM 281 CB HIS A 22 -4.406 6.311 -5.976 1.00 0.00 C ATOM 282 CG HIS A 22 -3.659 7.377 -6.740 1.00 0.00 C ATOM 283 ND1 HIS A 22 -2.366 7.422 -7.175 1.00 0.00 N flip ATOM 284 CD2 HIS A 22 -4.247 8.565 -7.138 1.00 0.00 C flip ATOM 285 CE1 HIS A 22 -2.176 8.575 -7.806 1.00 0.00 C flip ATOM 286 NE2 HIS A 22 -3.341 9.285 -7.782 1.00 0.00 N flip ATOM 0 H HIS A 22 -5.239 4.505 -4.255 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.618 5.581 -5.121 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.646 5.492 -6.655 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.353 6.724 -5.628 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.665 6.694 -7.039 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.271 8.856 -6.955 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.252 8.897 -8.263 1.00 0.00 H new ATOM 294 N ILE A 23 -2.636 7.667 -3.711 1.00 0.00 N ATOM 295 CA ILE A 23 -2.594 8.790 -2.789 1.00 0.00 C ATOM 296 C ILE A 23 -2.701 10.096 -3.579 1.00 0.00 C ATOM 297 O ILE A 23 -2.128 10.221 -4.660 1.00 0.00 O ATOM 298 CB ILE A 23 -1.350 8.708 -1.903 1.00 0.00 C ATOM 299 CG1 ILE A 23 -0.475 7.516 -2.295 1.00 0.00 C ATOM 300 CG2 ILE A 23 -1.733 8.677 -0.422 1.00 0.00 C ATOM 301 CD1 ILE A 23 0.778 7.445 -1.420 1.00 0.00 C ATOM 0 H ILE A 23 -1.902 7.669 -4.420 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.445 8.757 -2.109 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.757 9.608 -2.063 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.046 6.593 -2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.187 7.601 -3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.830 8.619 0.186 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -2.283 9.584 -0.169 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.359 7.807 -0.226 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.383 6.589 -1.719 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.359 8.359 -1.541 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.487 7.336 -0.375 1.00 0.00 H new ATOM 313 N GLU A 24 -3.442 11.035 -3.009 1.00 0.00 N ATOM 314 CA GLU A 24 -3.705 12.295 -3.685 1.00 0.00 C ATOM 315 C GLU A 24 -2.912 13.426 -3.029 1.00 0.00 C ATOM 316 O GLU A 24 -3.051 14.587 -3.409 1.00 0.00 O ATOM 317 CB GLU A 24 -5.203 12.608 -3.695 1.00 0.00 C ATOM 318 CG GLU A 24 -5.975 11.570 -4.512 1.00 0.00 C ATOM 319 CD GLU A 24 -7.479 11.848 -4.468 1.00 0.00 C ATOM 320 OE1 GLU A 24 -8.207 11.200 -3.702 1.00 0.00 O ATOM 321 OE2 GLU A 24 -7.886 12.776 -5.267 1.00 0.00 O ATOM 0 H GLU A 24 -3.869 10.949 -2.087 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.379 12.205 -4.721 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.581 12.626 -2.673 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.368 13.601 -4.113 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.629 11.584 -5.545 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.774 10.572 -4.122 1.00 0.00 H new ATOM 329 N SER A 25 -2.095 13.047 -2.058 1.00 0.00 N ATOM 330 CA SER A 25 -1.265 14.013 -1.357 1.00 0.00 C ATOM 331 C SER A 25 -0.080 14.417 -2.237 1.00 0.00 C ATOM 332 O SER A 25 0.334 15.576 -2.231 1.00 0.00 O ATOM 333 CB SER A 25 -0.770 13.450 -0.024 1.00 0.00 C ATOM 334 OG SER A 25 -1.843 12.988 0.792 1.00 0.00 O ATOM 0 H SER A 25 -1.990 12.084 -1.739 1.00 0.00 H new ATOM 0 HA SER A 25 -1.870 14.895 -1.144 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.078 12.629 -0.212 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.214 14.220 0.510 1.00 0.00 H new ATOM 0 HG SER A 25 -1.486 12.635 1.633 1.00 0.00 H new ATOM 340 N LEU A 26 0.432 13.440 -2.969 1.00 0.00 N ATOM 341 CA LEU A 26 1.563 13.679 -3.851 1.00 0.00 C ATOM 342 C LEU A 26 1.269 13.075 -5.225 1.00 0.00 C ATOM 343 O LEU A 26 2.171 12.925 -6.047 1.00 0.00 O ATOM 344 CB LEU A 26 2.856 13.165 -3.216 1.00 0.00 C ATOM 345 CG LEU A 26 3.881 14.231 -2.824 1.00 0.00 C ATOM 346 CD1 LEU A 26 4.932 13.657 -1.872 1.00 0.00 C ATOM 347 CD2 LEU A 26 4.516 14.863 -4.065 1.00 0.00 C ATOM 0 H LEU A 26 0.085 12.481 -2.970 1.00 0.00 H new ATOM 0 HA LEU A 26 1.712 14.749 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.597 12.593 -2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.329 12.473 -3.913 1.00 0.00 H new ATOM 0 HG LEU A 26 3.361 15.025 -2.288 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.648 14.435 -1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.444 13.293 -0.968 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.454 12.834 -2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 26 5.241 15.617 -3.759 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.019 14.092 -4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.741 15.330 -4.672 1.00 0.00 H new ATOM 359 N ASP A 27 0.003 12.743 -5.433 1.00 0.00 N ATOM 360 CA ASP A 27 -0.402 12.062 -6.650 1.00 0.00 C ATOM 361 C ASP A 27 0.400 10.768 -6.796 1.00 0.00 C ATOM 362 O ASP A 27 0.625 10.295 -7.909 1.00 0.00 O ATOM 363 CB ASP A 27 -0.132 12.928 -7.882 1.00 0.00 C ATOM 364 CG ASP A 27 -1.058 12.668 -9.071 1.00 0.00 C ATOM 365 OD1 ASP A 27 -2.282 12.853 -8.979 1.00 0.00 O ATOM 366 OD2 ASP A 27 -0.469 12.255 -10.141 1.00 0.00 O ATOM 0 H ASP A 27 -0.756 12.933 -4.778 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.470 11.856 -6.582 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.218 13.976 -7.596 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.898 12.768 -8.201 1.00 0.00 H new ATOM 372 N SER A 28 0.809 10.230 -5.656 1.00 0.00 N ATOM 373 CA SER A 28 1.619 9.024 -5.646 1.00 0.00 C ATOM 374 C SER A 28 0.720 7.789 -5.718 1.00 0.00 C ATOM 375 O SER A 28 -0.490 7.885 -5.520 1.00 0.00 O ATOM 376 CB SER A 28 2.503 8.965 -4.398 1.00 0.00 C ATOM 377 OG SER A 28 3.560 8.020 -4.536 1.00 0.00 O ATOM 0 H SER A 28 0.594 10.607 -4.733 1.00 0.00 H new ATOM 0 HA SER A 28 2.271 9.042 -6.520 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.923 9.952 -4.204 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.893 8.703 -3.534 1.00 0.00 H new ATOM 0 HG SER A 28 4.102 8.014 -3.720 1.00 0.00 H new ATOM 383 N TYR A 29 1.345 6.657 -6.004 1.00 0.00 N ATOM 384 CA TYR A 29 0.628 5.394 -6.041 1.00 0.00 C ATOM 385 C TYR A 29 1.217 4.399 -5.038 1.00 0.00 C ATOM 386 O TYR A 29 2.386 4.028 -5.140 1.00 0.00 O ATOM 387 CB TYR A 29 0.815 4.844 -7.456 1.00 0.00 C ATOM 388 CG TYR A 29 0.330 5.787 -8.559 1.00 0.00 C ATOM 389 CD1 TYR A 29 1.116 6.851 -8.952 1.00 0.00 C ATOM 390 CD2 TYR A 29 -0.893 5.573 -9.162 1.00 0.00 C ATOM 391 CE1 TYR A 29 0.659 7.739 -9.990 1.00 0.00 C ATOM 392 CE2 TYR A 29 -1.349 6.460 -10.199 1.00 0.00 C ATOM 393 CZ TYR A 29 -0.550 7.499 -10.562 1.00 0.00 C ATOM 394 OH TYR A 29 -0.981 8.338 -11.543 1.00 0.00 O ATOM 0 H TYR A 29 2.341 6.588 -6.213 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.421 5.541 -5.785 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.872 4.629 -7.615 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.281 3.898 -7.540 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.074 7.018 -8.481 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.508 4.740 -8.855 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.263 8.576 -10.306 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.304 6.304 -10.678 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.860 8.045 -11.861 1.00 0.00 H new ATOM 404 N THR A 30 0.381 3.996 -4.093 1.00 0.00 N ATOM 405 CA THR A 30 0.836 3.150 -3.003 1.00 0.00 C ATOM 406 C THR A 30 0.189 1.767 -3.094 1.00 0.00 C ATOM 407 O THR A 30 -0.493 1.460 -4.071 1.00 0.00 O ATOM 408 CB THR A 30 0.539 3.875 -1.688 1.00 0.00 C ATOM 409 OG1 THR A 30 1.199 3.087 -0.701 1.00 0.00 O ATOM 410 CG2 THR A 30 -0.939 3.797 -1.298 1.00 0.00 C ATOM 0 H THR A 30 -0.609 4.240 -4.059 1.00 0.00 H new ATOM 0 HA THR A 30 1.910 2.975 -3.060 1.00 0.00 H new ATOM 0 HB THR A 30 0.838 4.920 -1.774 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.060 3.486 0.183 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.096 4.327 -0.358 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.546 4.255 -2.079 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.229 2.753 -1.179 1.00 0.00 H new ATOM 418 N CYS A 31 0.426 0.969 -2.064 1.00 0.00 N ATOM 419 CA CYS A 31 -0.026 -0.413 -2.067 1.00 0.00 C ATOM 420 C CYS A 31 -0.103 -0.897 -0.619 1.00 0.00 C ATOM 421 O CYS A 31 0.868 -0.786 0.128 1.00 0.00 O ATOM 422 CB CYS A 31 0.881 -1.302 -2.919 1.00 0.00 C ATOM 423 SG CYS A 31 0.447 -1.365 -4.696 1.00 0.00 S ATOM 0 H CYS A 31 0.925 1.252 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.015 -0.474 -2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.907 -0.948 -2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.854 -2.315 -2.517 1.00 0.00 H new ATOM 428 N ASN A 32 -1.267 -1.423 -0.265 1.00 0.00 N ATOM 429 CA ASN A 32 -1.440 -2.052 1.033 1.00 0.00 C ATOM 430 C ASN A 32 -1.259 -3.563 0.891 1.00 0.00 C ATOM 431 O ASN A 32 -2.143 -4.254 0.385 1.00 0.00 O ATOM 432 CB ASN A 32 -2.842 -1.793 1.587 1.00 0.00 C ATOM 433 CG ASN A 32 -3.241 -0.326 1.409 1.00 0.00 C ATOM 434 OD1 ASN A 32 -2.410 0.557 1.276 1.00 0.00 O ATOM 435 ND2 ASN A 32 -4.554 -0.120 1.413 1.00 0.00 N ATOM 0 H ASN A 32 -2.099 -1.426 -0.855 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.700 -1.631 1.713 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.562 -2.434 1.078 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.873 -2.056 2.644 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.922 0.824 1.300 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.193 -0.906 1.529 1.00 0.00 H new ATOM 442 N CYS A 33 -0.107 -4.036 1.345 1.00 0.00 N ATOM 443 CA CYS A 33 0.331 -5.382 1.019 1.00 0.00 C ATOM 444 C CYS A 33 -0.454 -6.366 1.888 1.00 0.00 C ATOM 445 O CYS A 33 -1.615 -6.659 1.608 1.00 0.00 O ATOM 446 CB CYS A 33 1.842 -5.543 1.196 1.00 0.00 C ATOM 447 SG CYS A 33 2.490 -7.204 0.783 1.00 0.00 S ATOM 0 H CYS A 33 0.536 -3.510 1.936 1.00 0.00 H new ATOM 0 HA CYS A 33 0.131 -5.588 -0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.347 -4.806 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.099 -5.315 2.230 1.00 0.00 H new ATOM 452 N VAL A 34 0.212 -6.850 2.927 1.00 0.00 N ATOM 453 CA VAL A 34 -0.308 -7.970 3.694 1.00 0.00 C ATOM 454 C VAL A 34 0.359 -7.992 5.070 1.00 0.00 C ATOM 455 O VAL A 34 1.023 -7.033 5.459 1.00 0.00 O ATOM 456 CB VAL A 34 -0.117 -9.272 2.914 1.00 0.00 C ATOM 457 CG1 VAL A 34 1.285 -9.844 3.139 1.00 0.00 C ATOM 458 CG2 VAL A 34 -1.193 -10.295 3.281 1.00 0.00 C ATOM 0 H VAL A 34 1.107 -6.487 3.255 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.380 -7.859 3.855 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.220 -9.045 1.853 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.395 -10.769 2.574 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.030 -9.123 2.804 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.429 -10.048 4.200 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.033 -11.211 2.712 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.137 -10.516 4.347 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.177 -9.889 3.046 1.00 0.00 H new ATOM 468 N ILE A 35 0.160 -9.101 5.770 1.00 0.00 N ATOM 469 CA ILE A 35 0.653 -9.224 7.131 1.00 0.00 C ATOM 470 C ILE A 35 2.162 -8.967 7.147 1.00 0.00 C ATOM 471 O ILE A 35 2.883 -9.426 6.263 1.00 0.00 O ATOM 472 CB ILE A 35 0.255 -10.578 7.724 1.00 0.00 C ATOM 473 CG1 ILE A 35 -1.231 -10.861 7.493 1.00 0.00 C ATOM 474 CG2 ILE A 35 0.629 -10.658 9.205 1.00 0.00 C ATOM 475 CD1 ILE A 35 -1.733 -11.958 8.433 1.00 0.00 C ATOM 0 H ILE A 35 -0.335 -9.921 5.420 1.00 0.00 H new ATOM 0 HA ILE A 35 0.193 -8.472 7.772 1.00 0.00 H new ATOM 0 HB ILE A 35 0.816 -11.356 7.207 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.807 -9.950 7.652 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.391 -11.163 6.458 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.336 -11.630 9.602 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.706 -10.531 9.316 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.112 -9.871 9.754 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.792 -12.139 8.248 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.171 -12.875 8.255 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.594 -11.643 9.467 1.00 0.00 H new ATOM 487 N GLY A 36 2.593 -8.232 8.161 1.00 0.00 N ATOM 488 CA GLY A 36 3.985 -7.826 8.254 1.00 0.00 C ATOM 489 C GLY A 36 4.519 -7.386 6.889 1.00 0.00 C ATOM 490 O GLY A 36 5.608 -7.789 6.485 1.00 0.00 O ATOM 0 H GLY A 36 2.002 -7.907 8.926 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.082 -7.008 8.968 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.584 -8.653 8.634 1.00 0.00 H new ATOM 494 N TYR A 37 3.725 -6.567 6.215 1.00 0.00 N ATOM 495 CA TYR A 37 4.120 -6.040 4.919 1.00 0.00 C ATOM 496 C TYR A 37 3.275 -4.820 4.543 1.00 0.00 C ATOM 497 O TYR A 37 2.047 -4.874 4.588 1.00 0.00 O ATOM 498 CB TYR A 37 3.856 -7.160 3.911 1.00 0.00 C ATOM 499 CG TYR A 37 5.045 -8.099 3.699 1.00 0.00 C ATOM 500 CD1 TYR A 37 6.276 -7.584 3.348 1.00 0.00 C ATOM 501 CD2 TYR A 37 4.886 -9.460 3.858 1.00 0.00 C ATOM 502 CE1 TYR A 37 7.396 -8.468 3.147 1.00 0.00 C ATOM 503 CE2 TYR A 37 6.005 -10.343 3.658 1.00 0.00 C ATOM 504 CZ TYR A 37 7.205 -9.805 3.313 1.00 0.00 C ATOM 505 OH TYR A 37 8.262 -10.639 3.124 1.00 0.00 O ATOM 0 H TYR A 37 2.810 -6.255 6.542 1.00 0.00 H new ATOM 0 HA TYR A 37 5.164 -5.728 4.933 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.000 -7.745 4.249 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.581 -6.716 2.954 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.400 -6.518 3.224 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.922 -9.863 4.132 1.00 0.00 H new ATOM 0 HE1 TYR A 37 8.365 -8.078 2.871 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.894 -11.410 3.779 1.00 0.00 H new ATOM 0 HH TYR A 37 7.980 -11.565 3.277 1.00 0.00 H new ATOM 515 N SER A 38 3.968 -3.752 4.179 1.00 0.00 N ATOM 516 CA SER A 38 3.297 -2.551 3.709 1.00 0.00 C ATOM 517 C SER A 38 4.325 -1.555 3.168 1.00 0.00 C ATOM 518 O SER A 38 5.455 -1.932 2.859 1.00 0.00 O ATOM 519 CB SER A 38 2.473 -1.907 4.826 1.00 0.00 C ATOM 520 OG SER A 38 3.275 -1.101 5.684 1.00 0.00 O ATOM 0 H SER A 38 4.986 -3.692 4.200 1.00 0.00 H new ATOM 0 HA SER A 38 2.615 -2.833 2.907 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.684 -1.296 4.388 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.985 -2.686 5.412 1.00 0.00 H new ATOM 0 HG SER A 38 2.712 -0.706 6.382 1.00 0.00 H new ATOM 526 N GLY A 39 3.897 -0.306 3.070 1.00 0.00 N ATOM 527 CA GLY A 39 4.751 0.738 2.527 1.00 0.00 C ATOM 528 C GLY A 39 4.198 1.265 1.201 1.00 0.00 C ATOM 529 O GLY A 39 2.984 1.339 1.017 1.00 0.00 O ATOM 0 H GLY A 39 2.970 0.008 3.357 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.831 1.556 3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.757 0.348 2.376 1.00 0.00 H new ATOM 533 N ASP A 40 5.115 1.617 0.313 1.00 0.00 N ATOM 534 CA ASP A 40 4.735 2.089 -1.008 1.00 0.00 C ATOM 535 C ASP A 40 4.413 0.887 -1.899 1.00 0.00 C ATOM 536 O ASP A 40 3.663 1.010 -2.866 1.00 0.00 O ATOM 537 CB ASP A 40 5.875 2.871 -1.663 1.00 0.00 C ATOM 538 CG ASP A 40 6.406 4.048 -0.842 1.00 0.00 C ATOM 539 OD1 ASP A 40 7.138 3.863 0.141 1.00 0.00 O ATOM 540 OD2 ASP A 40 6.033 5.212 -1.256 1.00 0.00 O ATOM 0 H ASP A 40 6.120 1.585 0.482 1.00 0.00 H new ATOM 0 HA ASP A 40 3.868 2.741 -0.898 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.699 2.185 -1.862 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.532 3.245 -2.627 1.00 0.00 H new ATOM 546 N ARG A 41 4.997 -0.247 -1.543 1.00 0.00 N ATOM 547 CA ARG A 41 4.779 -1.470 -2.297 1.00 0.00 C ATOM 548 C ARG A 41 4.462 -2.628 -1.350 1.00 0.00 C ATOM 549 O ARG A 41 3.298 -2.968 -1.149 1.00 0.00 O ATOM 550 CB ARG A 41 6.010 -1.827 -3.133 1.00 0.00 C ATOM 551 CG ARG A 41 6.169 -0.866 -4.313 1.00 0.00 C ATOM 552 CD ARG A 41 7.604 -0.880 -4.843 1.00 0.00 C ATOM 553 NE ARG A 41 7.894 -2.182 -5.484 1.00 0.00 N ATOM 554 CZ ARG A 41 7.736 -2.429 -6.801 1.00 0.00 C ATOM 555 NH1 ARG A 41 7.249 -1.477 -7.577 1.00 0.00 N ATOM 556 NH2 ARG A 41 8.069 -3.631 -7.319 1.00 0.00 N ATOM 0 H ARG A 41 5.621 -0.345 -0.742 1.00 0.00 H new ATOM 0 HA ARG A 41 3.935 -1.302 -2.966 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.902 -1.791 -2.507 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.920 -2.849 -3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.481 -1.146 -5.110 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.902 0.144 -4.002 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.743 -0.072 -5.562 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.304 -0.704 -4.026 1.00 0.00 H new ATOM 0 HE ARG A 41 8.235 -2.940 -4.893 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.999 -0.572 -7.178 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.123 -1.647 -8.575 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.443 -4.361 -6.713 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.946 -3.808 -8.316 1.00 0.00 H new ATOM 569 N CYS A 42 5.518 -3.203 -0.793 1.00 0.00 N ATOM 570 CA CYS A 42 5.369 -4.343 0.096 1.00 0.00 C ATOM 571 C CYS A 42 6.756 -4.741 0.603 1.00 0.00 C ATOM 572 O CYS A 42 7.034 -5.923 0.797 1.00 0.00 O ATOM 573 CB CYS A 42 4.658 -5.509 -0.594 1.00 0.00 C ATOM 574 SG CYS A 42 4.418 -6.990 0.454 1.00 0.00 S ATOM 0 H CYS A 42 6.481 -2.900 -0.940 1.00 0.00 H new ATOM 0 HA CYS A 42 4.739 -4.068 0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.684 -5.167 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.231 -5.795 -1.476 1.00 0.00 H new ATOM 579 N GLN A 43 7.590 -3.731 0.805 1.00 0.00 N ATOM 580 CA GLN A 43 8.994 -3.966 1.098 1.00 0.00 C ATOM 581 C GLN A 43 9.272 -3.732 2.584 1.00 0.00 C ATOM 582 O GLN A 43 10.366 -4.018 3.067 1.00 0.00 O ATOM 583 CB GLN A 43 9.891 -3.085 0.227 1.00 0.00 C ATOM 584 CG GLN A 43 9.427 -1.627 0.262 1.00 0.00 C ATOM 585 CD GLN A 43 10.545 -0.685 -0.189 1.00 0.00 C ATOM 586 OE1 GLN A 43 10.752 -0.446 -1.367 1.00 0.00 O ATOM 587 NE2 GLN A 43 11.252 -0.167 0.810 1.00 0.00 N ATOM 0 H GLN A 43 7.320 -2.748 0.772 1.00 0.00 H new ATOM 0 HA GLN A 43 9.225 -5.005 0.864 1.00 0.00 H new ATOM 0 HB2 GLN A 43 10.921 -3.151 0.576 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.879 -3.450 -0.800 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.559 -1.502 -0.385 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.112 -1.366 1.272 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.025 -0.409 1.775 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.021 0.473 0.612 1.00 0.00 H new ATOM 596 N THR A 44 8.261 -3.216 3.268 1.00 0.00 N ATOM 597 CA THR A 44 8.411 -2.857 4.668 1.00 0.00 C ATOM 598 C THR A 44 7.557 -3.770 5.548 1.00 0.00 C ATOM 599 O THR A 44 6.331 -3.671 5.546 1.00 0.00 O ATOM 600 CB THR A 44 8.064 -1.373 4.815 1.00 0.00 C ATOM 601 OG1 THR A 44 9.085 -0.703 4.080 1.00 0.00 O ATOM 602 CG2 THR A 44 8.245 -0.868 6.248 1.00 0.00 C ATOM 0 H THR A 44 7.335 -3.038 2.879 1.00 0.00 H new ATOM 0 HA THR A 44 9.437 -3.001 5.005 1.00 0.00 H new ATOM 0 HB THR A 44 7.034 -1.209 4.500 1.00 0.00 H new ATOM 0 HG1 THR A 44 8.936 0.265 4.121 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.986 0.190 6.297 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.595 -1.432 6.917 1.00 0.00 H new ATOM 0 HG23 THR A 44 9.283 -1.001 6.552 1.00 0.00 H new ATOM 610 N ARG A 45 8.238 -4.640 6.279 1.00 0.00 N ATOM 611 CA ARG A 45 7.569 -5.486 7.252 1.00 0.00 C ATOM 612 C ARG A 45 7.194 -4.674 8.493 1.00 0.00 C ATOM 613 O ARG A 45 7.948 -4.634 9.464 1.00 0.00 O ATOM 614 CB ARG A 45 8.460 -6.658 7.668 1.00 0.00 C ATOM 615 CG ARG A 45 8.799 -7.543 6.467 1.00 0.00 C ATOM 616 CD ARG A 45 9.123 -8.970 6.911 1.00 0.00 C ATOM 617 NE ARG A 45 7.911 -9.617 7.461 1.00 0.00 N ATOM 618 CZ ARG A 45 7.930 -10.698 8.270 1.00 0.00 C ATOM 619 NH1 ARG A 45 9.083 -11.287 8.523 1.00 0.00 N ATOM 620 NH2 ARG A 45 6.786 -11.168 8.811 1.00 0.00 N ATOM 0 H ARG A 45 9.247 -4.777 6.217 1.00 0.00 H new ATOM 0 HA ARG A 45 6.666 -5.879 6.784 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.379 -6.280 8.116 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.954 -7.251 8.430 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.959 -7.556 5.772 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.650 -7.123 5.930 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.501 -9.546 6.066 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.911 -8.955 7.664 1.00 0.00 H new ATOM 0 HE ARG A 45 7.004 -9.221 7.213 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.942 -10.925 8.110 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.115 -12.105 9.132 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.899 -10.706 8.610 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.808 -11.985 9.421 1.00 0.00 H new