USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 309 hydrogens (21 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 NoAdj-H: A 2 HYP H : A 2 HYP N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 29 HYP H : A 29 HYP N : A 28 ALA C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0348 USER MOD Single : A 6 LYS NZ :NH3+ 157:sc= 1.14 (180deg=0.629) USER MOD Single : A 10 LYS NZ :NH3+ -169:sc= -0.385 (180deg=-0.82) USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.94! C(o=-2.9!,f=-4.8!) USER MOD Single : A 20 ASN : amide:sc= -0.427 K(o=-0.43,f=-5.3!) USER MOD Single : A 24 SER OG : rot 147:sc= 0.218 USER MOD Single : A 29 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0.129 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0221 USER MOD Single : A 32 ASN : amide:sc= -0.285 K(o=-0.29,f=-2.6!) USER MOD Single : A 39 SER OG : rot 88:sc= 0.166 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0734 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.553 -7.993 3.282 1.00 0.00 N ATOM 2 CA GLY A 1 -15.387 -6.950 3.954 1.00 0.00 C ATOM 3 C GLY A 1 -16.182 -6.172 2.899 1.00 0.00 C ATOM 4 O GLY A 1 -16.798 -6.763 2.033 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.014 -8.521 3.998 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.170 -8.648 2.761 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.894 -7.537 2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.067 -7.417 4.666 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.751 -6.270 4.520 1.00 0.00 H new HETATM 10 N HYP A 2 -16.150 -4.862 2.997 1.00 0.00 N HETATM 11 CA HYP A 2 -16.882 -4.015 2.023 1.00 0.00 C HETATM 12 C HYP A 2 -16.203 -4.083 0.655 1.00 0.00 C HETATM 13 O HYP A 2 -15.011 -4.317 0.559 1.00 0.00 O HETATM 14 CB HYP A 2 -16.778 -2.614 2.619 1.00 0.00 C HETATM 15 CG HYP A 2 -15.549 -2.646 3.474 1.00 0.00 C HETATM 16 CD HYP A 2 -15.445 -4.049 3.997 1.00 0.00 C HETATM 17 OD1 HYP A 2 -15.619 -1.710 4.553 1.00 0.00 O HETATM 0 HD23 HYP A 2 -15.905 -4.142 4.981 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -14.405 -4.359 4.100 1.00 0.00 H new HETATM 0 HG HYP A 2 -14.672 -2.362 2.891 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -14.799 -1.764 5.087 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -16.696 -1.858 1.838 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -17.662 -2.369 3.208 1.00 0.00 H new HETATM 0 HA HYP A 2 -17.915 -4.326 1.867 1.00 0.00 H new ATOM 25 N SER A 3 -16.946 -3.887 -0.406 1.00 0.00 N ATOM 26 CA SER A 3 -16.341 -3.944 -1.774 1.00 0.00 C ATOM 27 C SER A 3 -15.448 -2.715 -2.012 1.00 0.00 C ATOM 28 O SER A 3 -15.820 -1.792 -2.712 1.00 0.00 O ATOM 29 CB SER A 3 -17.530 -3.954 -2.744 1.00 0.00 C ATOM 30 OG SER A 3 -18.583 -4.763 -2.210 1.00 0.00 O ATOM 0 H SER A 3 -17.947 -3.690 -0.384 1.00 0.00 H new ATOM 0 HA SER A 3 -15.709 -4.822 -1.908 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.887 -2.937 -2.907 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.217 -4.341 -3.714 1.00 0.00 H new ATOM 0 HG SER A 3 -19.341 -4.765 -2.831 1.00 0.00 H new ATOM 36 N PHE A 4 -14.279 -2.700 -1.426 1.00 0.00 N ATOM 37 CA PHE A 4 -13.352 -1.541 -1.614 1.00 0.00 C ATOM 38 C PHE A 4 -11.892 -2.003 -1.487 1.00 0.00 C ATOM 39 O PHE A 4 -11.575 -3.147 -1.745 1.00 0.00 O ATOM 40 CB PHE A 4 -13.719 -0.557 -0.488 1.00 0.00 C ATOM 41 CG PHE A 4 -13.973 0.826 -1.064 1.00 0.00 C ATOM 42 CD1 PHE A 4 -13.183 1.315 -2.114 1.00 0.00 C ATOM 43 CD2 PHE A 4 -15.000 1.618 -0.538 1.00 0.00 C ATOM 44 CE1 PHE A 4 -13.421 2.589 -2.635 1.00 0.00 C ATOM 45 CE2 PHE A 4 -15.238 2.896 -1.060 1.00 0.00 C ATOM 46 CZ PHE A 4 -14.449 3.381 -2.107 1.00 0.00 C ATOM 0 H PHE A 4 -13.924 -3.442 -0.823 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.449 -1.084 -2.599 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -14.607 -0.909 0.038 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.912 -0.512 0.243 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -12.389 0.706 -2.521 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.610 1.244 0.271 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -12.813 2.964 -3.445 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -16.031 3.506 -0.654 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.632 4.367 -2.509 1.00 0.00 H new ATOM 56 N CYS A 5 -10.998 -1.121 -1.095 1.00 0.00 N ATOM 57 CA CYS A 5 -9.551 -1.507 -0.955 1.00 0.00 C ATOM 58 C CYS A 5 -9.371 -2.579 0.137 1.00 0.00 C ATOM 59 O CYS A 5 -10.274 -2.864 0.903 1.00 0.00 O ATOM 60 CB CYS A 5 -8.795 -0.217 -0.577 1.00 0.00 C ATOM 61 SG CYS A 5 -9.771 0.795 0.577 1.00 0.00 S ATOM 0 H CYS A 5 -11.207 -0.149 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 5 -9.169 -1.935 -1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.838 -0.472 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.578 0.358 -1.477 1.00 0.00 H new ATOM 66 N LYS A 6 -8.206 -3.172 0.211 1.00 0.00 N ATOM 67 CA LYS A 6 -7.953 -4.223 1.239 1.00 0.00 C ATOM 68 C LYS A 6 -7.680 -3.562 2.594 1.00 0.00 C ATOM 69 O LYS A 6 -7.664 -2.351 2.712 1.00 0.00 O ATOM 70 CB LYS A 6 -6.719 -4.982 0.735 1.00 0.00 C ATOM 71 CG LYS A 6 -6.784 -6.448 1.183 1.00 0.00 C ATOM 72 CD LYS A 6 -6.988 -7.357 -0.037 1.00 0.00 C ATOM 73 CE LYS A 6 -5.738 -8.227 -0.255 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.603 -8.358 -1.733 1.00 0.00 N ATOM 0 H LYS A 6 -7.415 -2.971 -0.401 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.802 -4.892 1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.668 -4.928 -0.352 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.813 -4.515 1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.864 -6.720 1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.601 -6.585 1.891 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.862 -7.991 0.113 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.181 -6.753 -0.924 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.854 -7.762 0.181 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.851 -9.203 0.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.616 -8.581 -1.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.223 -9.121 -2.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.876 -7.463 -2.187 1.00 0.00 H new ATOM 88 N ALA A 7 -7.466 -4.345 3.619 1.00 0.00 N ATOM 89 CA ALA A 7 -7.207 -3.750 4.967 1.00 0.00 C ATOM 90 C ALA A 7 -5.724 -3.822 5.330 1.00 0.00 C ATOM 91 O ALA A 7 -4.931 -4.426 4.634 1.00 0.00 O ATOM 92 CB ALA A 7 -8.032 -4.593 5.942 1.00 0.00 C ATOM 0 H ALA A 7 -7.459 -5.364 3.584 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.480 -2.695 4.995 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.894 -4.217 6.956 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.087 -4.532 5.673 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.704 -5.631 5.893 1.00 0.00 H new ATOM 98 N ASP A 8 -5.349 -3.215 6.425 1.00 0.00 N ATOM 99 CA ASP A 8 -3.917 -3.247 6.855 1.00 0.00 C ATOM 100 C ASP A 8 -3.534 -4.669 7.271 1.00 0.00 C ATOM 101 O ASP A 8 -4.324 -5.592 7.155 1.00 0.00 O ATOM 102 CB ASP A 8 -3.830 -2.289 8.047 1.00 0.00 C ATOM 103 CG ASP A 8 -3.915 -0.846 7.551 1.00 0.00 C ATOM 104 OD1 ASP A 8 -5.019 -0.389 7.312 1.00 0.00 O ATOM 105 OD2 ASP A 8 -2.879 -0.222 7.417 1.00 0.00 O ATOM 0 H ASP A 8 -5.973 -2.697 7.043 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.236 -2.951 6.057 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.639 -2.491 8.749 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.895 -2.445 8.585 1.00 0.00 H new ATOM 110 N GLU A 9 -2.328 -4.855 7.751 1.00 0.00 N ATOM 111 CA GLU A 9 -1.860 -6.218 8.179 1.00 0.00 C ATOM 112 C GLU A 9 -1.665 -7.141 6.964 1.00 0.00 C ATOM 113 O GLU A 9 -0.610 -7.697 6.782 1.00 0.00 O ATOM 114 CB GLU A 9 -2.948 -6.768 9.120 1.00 0.00 C ATOM 115 CG GLU A 9 -2.309 -7.622 10.219 1.00 0.00 C ATOM 116 CD GLU A 9 -2.871 -7.197 11.572 1.00 0.00 C ATOM 117 OE1 GLU A 9 -4.025 -7.485 11.829 1.00 0.00 O ATOM 118 OE2 GLU A 9 -2.141 -6.577 12.324 1.00 0.00 O ATOM 0 H GLU A 9 -1.637 -4.113 7.867 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.894 -6.163 8.681 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.505 -5.944 9.566 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.662 -7.365 8.553 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.514 -8.678 10.042 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.226 -7.501 10.207 1.00 0.00 H new ATOM 125 N LYS A 10 -2.658 -7.283 6.129 1.00 0.00 N ATOM 126 CA LYS A 10 -2.513 -8.164 4.917 1.00 0.00 C ATOM 127 C LYS A 10 -1.795 -7.400 3.793 1.00 0.00 C ATOM 128 O LYS A 10 -2.372 -6.532 3.177 1.00 0.00 O ATOM 129 CB LYS A 10 -3.933 -8.611 4.474 1.00 0.00 C ATOM 130 CG LYS A 10 -5.026 -7.594 4.848 1.00 0.00 C ATOM 131 CD LYS A 10 -6.404 -8.201 4.566 1.00 0.00 C ATOM 132 CE LYS A 10 -7.063 -8.631 5.888 1.00 0.00 C ATOM 133 NZ LYS A 10 -6.180 -9.692 6.457 1.00 0.00 N ATOM 0 H LYS A 10 -3.567 -6.830 6.227 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.912 -9.043 5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.940 -8.764 3.395 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.166 -9.572 4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.943 -7.326 5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.896 -6.676 4.274 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.034 -7.474 4.054 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.305 -9.060 3.902 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.152 -7.788 6.573 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.070 -9.011 5.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.663 -10.155 7.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.968 -10.398 5.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.293 -9.263 6.791 1.00 0.00 H new HETATM 147 N HYP A 11 -0.537 -7.738 3.581 1.00 0.00 N HETATM 148 CA HYP A 11 0.287 -7.054 2.540 1.00 0.00 C HETATM 149 C HYP A 11 -0.082 -7.525 1.137 1.00 0.00 C HETATM 150 O HYP A 11 -0.951 -8.360 0.964 1.00 0.00 O HETATM 151 CB HYP A 11 1.705 -7.497 2.874 1.00 0.00 C HETATM 152 CG HYP A 11 1.559 -8.809 3.575 1.00 0.00 C HETATM 153 CD HYP A 11 0.227 -8.782 4.279 1.00 0.00 C HETATM 154 OD1 HYP A 11 1.639 -9.898 2.657 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.342 -8.549 5.338 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.274 -9.748 4.218 1.00 0.00 H new HETATM 0 HG HYP A 11 2.368 -8.956 4.290 1.00 0.00 H new HETATM 0 HD1 HYP A 11 1.542 -10.743 3.143 1.00 0.00 H new HETATM 0 HB3 HYP A 11 2.307 -7.599 1.971 1.00 0.00 H new HETATM 0 HB2 HYP A 11 2.205 -6.766 3.509 1.00 0.00 H new HETATM 0 HA HYP A 11 0.146 -5.973 2.544 1.00 0.00 H new ATOM 162 N CYS A 12 0.598 -7.031 0.129 1.00 0.00 N ATOM 163 CA CYS A 12 0.291 -7.504 -1.265 1.00 0.00 C ATOM 164 C CYS A 12 1.459 -7.179 -2.212 1.00 0.00 C ATOM 165 O CYS A 12 2.482 -6.677 -1.786 1.00 0.00 O ATOM 166 CB CYS A 12 -1.020 -6.793 -1.673 1.00 0.00 C ATOM 167 SG CYS A 12 -0.711 -5.249 -2.589 1.00 0.00 S ATOM 0 H CYS A 12 1.339 -6.334 0.204 1.00 0.00 H new ATOM 0 HA CYS A 12 0.164 -8.585 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.619 -7.464 -2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.605 -6.573 -0.780 1.00 0.00 H new ATOM 172 N GLU A 13 1.328 -7.494 -3.476 1.00 0.00 N ATOM 173 CA GLU A 13 2.444 -7.234 -4.445 1.00 0.00 C ATOM 174 C GLU A 13 2.477 -5.759 -4.872 1.00 0.00 C ATOM 175 O GLU A 13 3.532 -5.150 -4.953 1.00 0.00 O ATOM 176 CB GLU A 13 2.143 -8.134 -5.651 1.00 0.00 C ATOM 177 CG GLU A 13 3.333 -8.140 -6.612 1.00 0.00 C ATOM 178 CD GLU A 13 2.819 -8.224 -8.047 1.00 0.00 C ATOM 179 OE1 GLU A 13 2.404 -9.297 -8.448 1.00 0.00 O ATOM 180 OE2 GLU A 13 2.840 -7.209 -8.726 1.00 0.00 O ATOM 0 H GLU A 13 0.496 -7.921 -3.882 1.00 0.00 H new ATOM 0 HA GLU A 13 3.417 -7.447 -4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.933 -9.149 -5.314 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.251 -7.778 -6.167 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.928 -7.237 -6.479 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.985 -8.986 -6.397 1.00 0.00 H new ATOM 187 N TYR A 14 1.335 -5.184 -5.155 1.00 0.00 N ATOM 188 CA TYR A 14 1.291 -3.749 -5.585 1.00 0.00 C ATOM 189 C TYR A 14 1.536 -2.834 -4.375 1.00 0.00 C ATOM 190 O TYR A 14 2.107 -3.243 -3.389 1.00 0.00 O ATOM 191 CB TYR A 14 -0.131 -3.553 -6.132 1.00 0.00 C ATOM 192 CG TYR A 14 -0.177 -3.897 -7.603 1.00 0.00 C ATOM 193 CD1 TYR A 14 0.239 -5.158 -8.046 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.636 -2.951 -8.525 1.00 0.00 C ATOM 195 CE1 TYR A 14 0.190 -5.472 -9.406 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.682 -3.266 -9.891 1.00 0.00 C ATOM 197 CZ TYR A 14 -0.266 -4.528 -10.329 1.00 0.00 C ATOM 198 OH TYR A 14 -0.311 -4.851 -11.676 1.00 0.00 O ATOM 0 H TYR A 14 0.427 -5.647 -5.107 1.00 0.00 H new ATOM 0 HA TYR A 14 2.052 -3.507 -6.327 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.830 -4.183 -5.582 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.447 -2.520 -5.983 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.598 -5.888 -7.336 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.955 -1.977 -8.185 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.506 -6.448 -9.745 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.038 -2.536 -10.603 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.653 -4.086 -12.185 1.00 0.00 H new ATOM 208 N HIS A 15 1.106 -1.601 -4.433 1.00 0.00 N ATOM 209 CA HIS A 15 1.310 -0.695 -3.262 1.00 0.00 C ATOM 210 C HIS A 15 -0.002 0.015 -2.889 1.00 0.00 C ATOM 211 O HIS A 15 -0.021 0.861 -2.015 1.00 0.00 O ATOM 212 CB HIS A 15 2.361 0.323 -3.711 1.00 0.00 C ATOM 213 CG HIS A 15 3.369 0.573 -2.607 1.00 0.00 C ATOM 214 ND1 HIS A 15 3.290 -0.034 -1.357 1.00 0.00 N ATOM 215 CD2 HIS A 15 4.480 1.381 -2.557 1.00 0.00 C ATOM 216 CE1 HIS A 15 4.327 0.416 -0.623 1.00 0.00 C ATOM 217 NE2 HIS A 15 5.081 1.278 -1.307 1.00 0.00 N ATOM 0 H HIS A 15 0.627 -1.184 -5.231 1.00 0.00 H new ATOM 0 HA HIS A 15 1.631 -1.246 -2.378 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.872 -0.043 -4.601 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.874 1.259 -3.985 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.833 2.002 -3.367 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.524 0.115 0.395 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.920 1.759 -0.982 1.00 0.00 H new ATOM 225 N ALA A 16 -1.098 -0.318 -3.534 1.00 0.00 N ATOM 226 CA ALA A 16 -2.398 0.343 -3.208 1.00 0.00 C ATOM 227 C ALA A 16 -3.522 -0.690 -3.035 1.00 0.00 C ATOM 228 O ALA A 16 -4.680 -0.338 -3.001 1.00 0.00 O ATOM 229 CB ALA A 16 -2.696 1.245 -4.403 1.00 0.00 C ATOM 0 H ALA A 16 -1.145 -1.020 -4.272 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.338 0.896 -2.271 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.639 1.767 -4.239 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.893 1.973 -4.518 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.769 0.640 -5.306 1.00 0.00 H new ATOM 235 N ASP A 17 -3.197 -1.955 -2.919 1.00 0.00 N ATOM 236 CA ASP A 17 -4.259 -2.997 -2.737 1.00 0.00 C ATOM 237 C ASP A 17 -5.079 -2.669 -1.484 1.00 0.00 C ATOM 238 O ASP A 17 -6.293 -2.650 -1.510 1.00 0.00 O ATOM 239 CB ASP A 17 -3.487 -4.311 -2.568 1.00 0.00 C ATOM 240 CG ASP A 17 -4.389 -5.397 -1.989 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.246 -5.882 -2.708 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.194 -5.747 -0.840 1.00 0.00 O ATOM 0 H ASP A 17 -2.242 -2.312 -2.942 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.959 -3.051 -3.571 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.094 -4.634 -3.532 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.631 -4.154 -1.911 1.00 0.00 H new ATOM 247 N CYS A 18 -4.418 -2.374 -0.395 1.00 0.00 N ATOM 248 CA CYS A 18 -5.162 -2.006 0.850 1.00 0.00 C ATOM 249 C CYS A 18 -5.518 -0.524 0.785 1.00 0.00 C ATOM 250 O CYS A 18 -5.091 0.184 -0.112 1.00 0.00 O ATOM 251 CB CYS A 18 -4.202 -2.254 2.019 1.00 0.00 C ATOM 252 SG CYS A 18 -3.716 -3.993 2.074 1.00 0.00 S ATOM 0 H CYS A 18 -3.401 -2.371 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.078 -2.586 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.318 -1.626 1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.681 -1.973 2.957 1.00 0.00 H new ATOM 257 N CYS A 19 -6.269 -0.025 1.724 1.00 0.00 N ATOM 258 CA CYS A 19 -6.616 1.436 1.700 1.00 0.00 C ATOM 259 C CYS A 19 -5.408 2.302 2.114 1.00 0.00 C ATOM 260 O CYS A 19 -5.570 3.360 2.696 1.00 0.00 O ATOM 261 CB CYS A 19 -7.759 1.601 2.704 1.00 0.00 C ATOM 262 SG CYS A 19 -9.030 0.343 2.404 1.00 0.00 S ATOM 0 H CYS A 19 -6.659 -0.554 2.504 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.900 1.759 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.377 1.510 3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.192 2.597 2.614 1.00 0.00 H new ATOM 267 N ASN A 20 -4.202 1.853 1.831 1.00 0.00 N ATOM 268 CA ASN A 20 -2.980 2.622 2.209 1.00 0.00 C ATOM 269 C ASN A 20 -1.774 2.098 1.402 1.00 0.00 C ATOM 270 O ASN A 20 -1.492 2.587 0.324 1.00 0.00 O ATOM 271 CB ASN A 20 -2.794 2.385 3.721 1.00 0.00 C ATOM 272 CG ASN A 20 -3.491 1.082 4.139 1.00 0.00 C ATOM 273 OD1 ASN A 20 -3.041 0.004 3.799 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.602 1.138 4.819 1.00 0.00 N ATOM 0 H ASN A 20 -4.017 0.974 1.348 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.068 3.687 1.993 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.732 2.332 3.961 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.206 3.224 4.282 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.093 0.279 5.065 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.980 2.041 5.105 1.00 0.00 H new ATOM 281 N CYS A 21 -1.078 1.098 1.909 1.00 0.00 N ATOM 282 CA CYS A 21 0.102 0.518 1.179 1.00 0.00 C ATOM 283 C CYS A 21 0.319 -0.938 1.635 1.00 0.00 C ATOM 284 O CYS A 21 0.215 -1.244 2.804 1.00 0.00 O ATOM 285 CB CYS A 21 1.294 1.398 1.576 1.00 0.00 C ATOM 286 SG CYS A 21 1.461 2.757 0.390 1.00 0.00 S ATOM 0 H CYS A 21 -1.281 0.656 2.806 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.037 0.503 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.149 1.794 2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.208 0.804 1.596 1.00 0.00 H new ATOM 291 N CYS A 22 0.595 -1.839 0.727 1.00 0.00 N ATOM 292 CA CYS A 22 0.792 -3.276 1.127 1.00 0.00 C ATOM 293 C CYS A 22 2.258 -3.714 0.938 1.00 0.00 C ATOM 294 O CYS A 22 2.625 -4.279 -0.070 1.00 0.00 O ATOM 295 CB CYS A 22 -0.155 -4.071 0.201 1.00 0.00 C ATOM 296 SG CYS A 22 0.535 -4.127 -1.470 1.00 0.00 S ATOM 0 H CYS A 22 0.693 -1.649 -0.270 1.00 0.00 H new ATOM 0 HA CYS A 22 0.571 -3.443 2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.289 -5.083 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.140 -3.604 0.183 1.00 0.00 H new ATOM 301 N LEU A 23 3.099 -3.484 1.909 1.00 0.00 N ATOM 302 CA LEU A 23 4.535 -3.893 1.753 1.00 0.00 C ATOM 303 C LEU A 23 4.683 -5.398 1.947 1.00 0.00 C ATOM 304 O LEU A 23 3.877 -6.022 2.597 1.00 0.00 O ATOM 305 CB LEU A 23 5.299 -3.146 2.849 1.00 0.00 C ATOM 306 CG LEU A 23 5.299 -1.646 2.555 1.00 0.00 C ATOM 307 CD1 LEU A 23 4.175 -0.973 3.340 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.643 -1.046 2.972 1.00 0.00 C ATOM 0 H LEU A 23 2.864 -3.037 2.795 1.00 0.00 H new ATOM 0 HA LEU A 23 4.913 -3.655 0.759 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.838 -3.335 3.819 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.323 -3.514 2.905 1.00 0.00 H new ATOM 0 HG LEU A 23 5.144 -1.484 1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.175 0.097 3.131 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.217 -1.401 3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.330 -1.134 4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.644 0.024 2.763 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.798 -1.207 4.039 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.445 -1.526 2.412 1.00 0.00 H new ATOM 320 N SER A 24 5.708 -5.974 1.376 1.00 0.00 N ATOM 321 CA SER A 24 5.931 -7.452 1.503 1.00 0.00 C ATOM 322 C SER A 24 5.781 -7.920 2.957 1.00 0.00 C ATOM 323 O SER A 24 5.350 -9.024 3.223 1.00 0.00 O ATOM 324 CB SER A 24 7.361 -7.691 1.007 1.00 0.00 C ATOM 325 OG SER A 24 8.186 -6.585 1.372 1.00 0.00 O ATOM 0 H SER A 24 6.409 -5.482 0.821 1.00 0.00 H new ATOM 0 HA SER A 24 5.196 -8.013 0.926 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.757 -8.611 1.438 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.365 -7.819 -0.076 1.00 0.00 H new ATOM 0 HG SER A 24 9.096 -6.901 1.550 1.00 0.00 H new ATOM 331 N GLY A 25 6.138 -7.087 3.892 1.00 0.00 N ATOM 332 CA GLY A 25 6.020 -7.472 5.326 1.00 0.00 C ATOM 333 C GLY A 25 4.551 -7.449 5.755 1.00 0.00 C ATOM 334 O GLY A 25 4.067 -8.387 6.365 1.00 0.00 O ATOM 0 H GLY A 25 6.508 -6.151 3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.437 -8.468 5.479 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.599 -6.786 5.944 1.00 0.00 H new ATOM 338 N ILE A 26 3.837 -6.385 5.447 1.00 0.00 N ATOM 339 CA ILE A 26 2.394 -6.290 5.850 1.00 0.00 C ATOM 340 C ILE A 26 1.771 -5.009 5.266 1.00 0.00 C ATOM 341 O ILE A 26 2.473 -4.090 4.875 1.00 0.00 O ATOM 342 CB ILE A 26 2.434 -6.236 7.400 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.917 -7.551 7.984 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.570 -5.092 7.939 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.641 -7.836 9.298 1.00 0.00 C ATOM 0 H ILE A 26 4.194 -5.579 4.934 1.00 0.00 H new ATOM 0 HA ILE A 26 1.791 -7.122 5.486 1.00 0.00 H new ATOM 0 HB ILE A 26 3.470 -6.071 7.696 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.842 -7.490 8.153 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.083 -8.366 7.279 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.619 -5.081 9.028 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.939 -4.143 7.549 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.537 -5.237 7.624 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.276 -8.773 9.719 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.712 -7.914 9.114 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.452 -7.025 10.001 1.00 0.00 H new ATOM 357 N CYS A 27 0.465 -4.926 5.221 1.00 0.00 N ATOM 358 CA CYS A 27 -0.172 -3.673 4.690 1.00 0.00 C ATOM 359 C CYS A 27 -0.171 -2.605 5.790 1.00 0.00 C ATOM 360 O CYS A 27 -0.520 -2.876 6.924 1.00 0.00 O ATOM 361 CB CYS A 27 -1.606 -4.037 4.282 1.00 0.00 C ATOM 362 SG CYS A 27 -1.738 -3.942 2.476 1.00 0.00 S ATOM 0 H CYS A 27 -0.181 -5.655 5.522 1.00 0.00 H new ATOM 0 HA CYS A 27 0.371 -3.274 3.833 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.854 -5.041 4.627 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.317 -3.355 4.749 1.00 0.00 H new ATOM 367 N ALA A 28 0.235 -1.405 5.468 1.00 0.00 N ATOM 368 CA ALA A 28 0.283 -0.320 6.492 1.00 0.00 C ATOM 369 C ALA A 28 -0.136 1.027 5.879 1.00 0.00 C ATOM 370 O ALA A 28 -0.196 1.161 4.669 1.00 0.00 O ATOM 371 CB ALA A 28 1.746 -0.276 6.934 1.00 0.00 C ATOM 0 H ALA A 28 0.537 -1.128 4.534 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.398 -0.505 7.323 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.874 0.498 7.690 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.029 -1.242 7.352 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.379 -0.053 6.075 1.00 0.00 H new HETATM 377 N HYP A 29 -0.405 1.982 6.743 1.00 0.00 N HETATM 378 CA HYP A 29 -0.824 3.338 6.294 1.00 0.00 C HETATM 379 C HYP A 29 0.327 4.081 5.609 1.00 0.00 C HETATM 380 O HYP A 29 1.487 3.791 5.825 1.00 0.00 O HETATM 381 CB HYP A 29 -1.211 4.039 7.591 1.00 0.00 C HETATM 382 CG HYP A 29 -0.450 3.326 8.662 1.00 0.00 C HETATM 383 CD HYP A 29 -0.346 1.891 8.207 1.00 0.00 C HETATM 384 OD1 HYP A 29 -1.106 3.428 9.929 1.00 0.00 O HETATM 0 HD23 HYP A 29 -1.161 1.286 8.603 1.00 0.00 H new HETATM 0 HD22 HYP A 29 0.584 1.432 8.542 1.00 0.00 H new HETATM 0 HG HYP A 29 0.536 3.768 8.807 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -0.584 2.950 10.607 1.00 0.00 H new HETATM 0 HB3 HYP A 29 -0.950 5.097 7.560 1.00 0.00 H new HETATM 0 HB2 HYP A 29 -2.285 3.980 7.765 1.00 0.00 H new HETATM 0 HA HYP A 29 -1.632 3.303 5.563 1.00 0.00 H new ATOM 392 N SER A 30 0.010 5.065 4.802 1.00 0.00 N ATOM 393 CA SER A 30 1.081 5.856 4.120 1.00 0.00 C ATOM 394 C SER A 30 1.672 6.878 5.103 1.00 0.00 C ATOM 395 O SER A 30 2.801 7.313 4.959 1.00 0.00 O ATOM 396 CB SER A 30 0.392 6.566 2.945 1.00 0.00 C ATOM 397 OG SER A 30 -0.963 6.855 3.282 1.00 0.00 O ATOM 0 H SER A 30 -0.944 5.354 4.587 1.00 0.00 H new ATOM 0 HA SER A 30 1.900 5.227 3.772 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.921 7.488 2.705 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.429 5.937 2.056 1.00 0.00 H new ATOM 0 HG SER A 30 -1.397 7.309 2.530 1.00 0.00 H new ATOM 403 N THR A 31 0.918 7.256 6.107 1.00 0.00 N ATOM 404 CA THR A 31 1.423 8.244 7.109 1.00 0.00 C ATOM 405 C THR A 31 2.358 7.542 8.107 1.00 0.00 C ATOM 406 O THR A 31 2.059 7.415 9.281 1.00 0.00 O ATOM 407 CB THR A 31 0.163 8.763 7.819 1.00 0.00 C ATOM 408 OG1 THR A 31 -0.902 8.909 6.883 1.00 0.00 O ATOM 409 CG2 THR A 31 0.457 10.112 8.471 1.00 0.00 C ATOM 0 H THR A 31 -0.030 6.920 6.275 1.00 0.00 H new ATOM 0 HA THR A 31 1.993 9.053 6.652 1.00 0.00 H new ATOM 0 HB THR A 31 -0.131 8.045 8.585 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.701 9.238 7.345 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.439 10.476 8.973 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.260 9.997 9.199 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.761 10.827 7.706 1.00 0.00 H new ATOM 417 N ASN A 32 3.496 7.088 7.644 1.00 0.00 N ATOM 418 CA ASN A 32 4.450 6.394 8.558 1.00 0.00 C ATOM 419 C ASN A 32 5.652 7.292 8.860 1.00 0.00 C ATOM 420 O ASN A 32 5.834 8.333 8.253 1.00 0.00 O ATOM 421 CB ASN A 32 4.898 5.138 7.800 1.00 0.00 C ATOM 422 CG ASN A 32 3.989 3.958 8.162 1.00 0.00 C ATOM 423 OD1 ASN A 32 2.935 4.136 8.736 1.00 0.00 O ATOM 424 ND2 ASN A 32 4.353 2.745 7.847 1.00 0.00 N ATOM 0 H ASN A 32 3.804 7.168 6.675 1.00 0.00 H new ATOM 0 HA ASN A 32 3.989 6.149 9.515 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.863 5.319 6.726 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.932 4.902 8.050 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.753 1.955 8.083 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.238 2.587 7.364 1.00 0.00 H new ATOM 431 N TRP A 33 6.474 6.895 9.792 1.00 0.00 N ATOM 432 CA TRP A 33 7.676 7.709 10.148 1.00 0.00 C ATOM 433 C TRP A 33 8.910 6.802 10.159 1.00 0.00 C ATOM 434 O TRP A 33 9.786 6.930 9.325 1.00 0.00 O ATOM 435 CB TRP A 33 7.420 8.329 11.547 1.00 0.00 C ATOM 436 CG TRP A 33 6.507 7.479 12.389 1.00 0.00 C ATOM 437 CD1 TRP A 33 5.191 7.262 12.141 1.00 0.00 C ATOM 438 CD2 TRP A 33 6.810 6.755 13.619 1.00 0.00 C ATOM 439 NE1 TRP A 33 4.677 6.433 13.126 1.00 0.00 N ATOM 440 CE2 TRP A 33 5.633 6.097 14.059 1.00 0.00 C ATOM 441 CE3 TRP A 33 7.981 6.597 14.383 1.00 0.00 C ATOM 442 CZ2 TRP A 33 5.624 5.314 15.215 1.00 0.00 C ATOM 443 CZ3 TRP A 33 7.971 5.813 15.548 1.00 0.00 C ATOM 444 CH2 TRP A 33 6.794 5.171 15.963 1.00 0.00 C ATOM 0 H TRP A 33 6.365 6.034 10.328 1.00 0.00 H new ATOM 0 HA TRP A 33 7.852 8.505 9.424 1.00 0.00 H new ATOM 0 HB2 TRP A 33 8.371 8.459 12.064 1.00 0.00 H new ATOM 0 HB3 TRP A 33 6.983 9.321 11.428 1.00 0.00 H new ATOM 0 HD1 TRP A 33 4.634 7.669 11.310 1.00 0.00 H new ATOM 0 HE1 TRP A 33 3.710 6.111 13.156 1.00 0.00 H new ATOM 0 HE3 TRP A 33 8.894 7.082 14.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 4.716 4.821 15.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 8.875 5.703 16.129 1.00 0.00 H new ATOM 0 HH2 TRP A 33 6.793 4.568 16.859 1.00 0.00 H new ATOM 455 N ILE A 34 8.971 5.872 11.076 1.00 0.00 N ATOM 456 CA ILE A 34 10.136 4.931 11.125 1.00 0.00 C ATOM 457 C ILE A 34 9.740 3.579 10.518 1.00 0.00 C ATOM 458 O ILE A 34 10.578 2.780 10.144 1.00 0.00 O ATOM 459 CB ILE A 34 10.493 4.799 12.609 1.00 0.00 C ATOM 460 CG1 ILE A 34 10.918 6.169 13.153 1.00 0.00 C ATOM 461 CG2 ILE A 34 11.641 3.802 12.784 1.00 0.00 C ATOM 462 CD1 ILE A 34 12.305 6.539 12.618 1.00 0.00 C ATOM 0 H ILE A 34 8.264 5.721 11.796 1.00 0.00 H new ATOM 0 HA ILE A 34 10.989 5.292 10.551 1.00 0.00 H new ATOM 0 HB ILE A 34 9.622 4.439 13.157 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.192 6.927 12.859 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.933 6.148 14.243 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.889 3.714 13.842 1.00 0.00 H new ATOM 0 HG22 ILE A 34 11.339 2.828 12.400 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.515 4.153 12.235 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.598 7.513 13.010 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.029 5.788 12.934 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.276 6.580 11.529 1.00 0.00 H new ATOM 474 N LEU A 35 8.462 3.331 10.407 1.00 0.00 N ATOM 475 CA LEU A 35 7.988 2.048 9.812 1.00 0.00 C ATOM 476 C LEU A 35 7.925 2.184 8.285 1.00 0.00 C ATOM 477 O LEU A 35 7.629 3.250 7.776 1.00 0.00 O ATOM 478 CB LEU A 35 6.584 1.820 10.388 1.00 0.00 C ATOM 479 CG LEU A 35 6.686 1.371 11.850 1.00 0.00 C ATOM 480 CD1 LEU A 35 6.688 2.596 12.772 1.00 0.00 C ATOM 481 CD2 LEU A 35 5.483 0.488 12.195 1.00 0.00 C ATOM 0 H LEU A 35 7.722 3.966 10.705 1.00 0.00 H new ATOM 0 HA LEU A 35 8.652 1.215 10.042 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.000 2.738 10.320 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.059 1.065 9.802 1.00 0.00 H new ATOM 0 HG LEU A 35 7.611 0.811 11.988 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.761 2.270 13.810 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.540 3.232 12.531 1.00 0.00 H new ATOM 0 HD13 LEU A 35 5.765 3.158 12.632 1.00 0.00 H new ATOM 0 HD21 LEU A 35 5.553 0.167 13.234 1.00 0.00 H new ATOM 0 HD22 LEU A 35 4.563 1.054 12.051 1.00 0.00 H new ATOM 0 HD23 LEU A 35 5.476 -0.387 11.545 1.00 0.00 H new ATOM 493 N PRO A 36 8.201 1.105 7.597 1.00 0.00 N ATOM 494 CA PRO A 36 8.177 1.128 6.110 1.00 0.00 C ATOM 495 C PRO A 36 6.745 1.335 5.597 1.00 0.00 C ATOM 496 O PRO A 36 5.871 0.526 5.831 1.00 0.00 O ATOM 497 CB PRO A 36 8.726 -0.248 5.725 1.00 0.00 C ATOM 498 CG PRO A 36 8.455 -1.117 6.909 1.00 0.00 C ATOM 499 CD PRO A 36 8.543 -0.226 8.120 1.00 0.00 C ATOM 0 HA PRO A 36 8.759 1.942 5.678 1.00 0.00 H new ATOM 0 HB2 PRO A 36 8.234 -0.633 4.832 1.00 0.00 H new ATOM 0 HB3 PRO A 36 9.793 -0.200 5.506 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.469 -1.577 6.836 1.00 0.00 H new ATOM 0 HG3 PRO A 36 9.181 -1.928 6.970 1.00 0.00 H new ATOM 0 HD2 PRO A 36 7.850 -0.540 8.900 1.00 0.00 H new ATOM 0 HD3 PRO A 36 9.542 -0.241 8.557 1.00 0.00 H new ATOM 507 N GLY A 37 6.499 2.422 4.908 1.00 0.00 N ATOM 508 CA GLY A 37 5.123 2.692 4.389 1.00 0.00 C ATOM 509 C GLY A 37 5.130 2.642 2.862 1.00 0.00 C ATOM 510 O GLY A 37 5.172 1.586 2.266 1.00 0.00 O ATOM 0 H GLY A 37 7.193 3.135 4.682 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.424 1.955 4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.781 3.669 4.729 1.00 0.00 H new ATOM 514 N CYS A 38 5.084 3.781 2.218 1.00 0.00 N ATOM 515 CA CYS A 38 5.081 3.794 0.719 1.00 0.00 C ATOM 516 C CYS A 38 6.362 4.437 0.178 1.00 0.00 C ATOM 517 O CYS A 38 6.926 3.984 -0.800 1.00 0.00 O ATOM 518 CB CYS A 38 3.851 4.615 0.315 1.00 0.00 C ATOM 519 SG CYS A 38 2.450 4.205 1.392 1.00 0.00 S ATOM 0 H CYS A 38 5.049 4.699 2.661 1.00 0.00 H new ATOM 0 HA CYS A 38 5.043 2.784 0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.075 5.679 0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.593 4.411 -0.724 1.00 0.00 H new ATOM 524 N SER A 39 6.831 5.486 0.800 1.00 0.00 N ATOM 525 CA SER A 39 8.080 6.154 0.320 1.00 0.00 C ATOM 526 C SER A 39 9.303 5.275 0.624 1.00 0.00 C ATOM 527 O SER A 39 10.117 5.591 1.475 1.00 0.00 O ATOM 528 CB SER A 39 8.159 7.481 1.093 1.00 0.00 C ATOM 529 OG SER A 39 6.979 7.649 1.892 1.00 0.00 O ATOM 0 H SER A 39 6.403 5.911 1.622 1.00 0.00 H new ATOM 0 HA SER A 39 8.067 6.318 -0.757 1.00 0.00 H new ATOM 0 HB2 SER A 39 9.044 7.490 1.729 1.00 0.00 H new ATOM 0 HB3 SER A 39 8.259 8.313 0.396 1.00 0.00 H new ATOM 0 HG SER A 39 7.112 7.224 2.765 1.00 0.00 H new ATOM 535 N THR A 40 9.435 4.167 -0.057 1.00 0.00 N ATOM 536 CA THR A 40 10.597 3.266 0.198 1.00 0.00 C ATOM 537 C THR A 40 10.822 2.324 -0.997 1.00 0.00 C ATOM 538 O THR A 40 9.889 1.905 -1.656 1.00 0.00 O ATOM 539 CB THR A 40 10.213 2.475 1.460 1.00 0.00 C ATOM 540 OG1 THR A 40 11.306 1.656 1.848 1.00 0.00 O ATOM 541 CG2 THR A 40 8.988 1.593 1.183 1.00 0.00 C ATOM 0 H THR A 40 8.789 3.847 -0.778 1.00 0.00 H new ATOM 0 HA THR A 40 11.527 3.818 0.332 1.00 0.00 H new ATOM 0 HB THR A 40 9.970 3.175 2.259 1.00 0.00 H new ATOM 0 HG1 THR A 40 11.067 1.151 2.653 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.727 1.039 2.085 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.147 2.220 0.887 1.00 0.00 H new ATOM 0 HG23 THR A 40 9.218 0.892 0.380 1.00 0.00 H new ATOM 549 N SER A 41 12.051 1.989 -1.268 1.00 0.00 N ATOM 550 CA SER A 41 12.359 1.067 -2.410 1.00 0.00 C ATOM 551 C SER A 41 12.641 -0.344 -1.877 1.00 0.00 C ATOM 552 O SER A 41 12.216 -1.331 -2.447 1.00 0.00 O ATOM 553 CB SER A 41 13.613 1.653 -3.067 1.00 0.00 C ATOM 554 OG SER A 41 14.432 2.253 -2.064 1.00 0.00 O ATOM 0 H SER A 41 12.866 2.314 -0.747 1.00 0.00 H new ATOM 0 HA SER A 41 11.532 0.986 -3.116 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.167 0.870 -3.585 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.333 2.394 -3.816 1.00 0.00 H new ATOM 0 HG SER A 41 15.236 2.628 -2.480 1.00 0.00 H new ATOM 560 N SER A 42 13.363 -0.431 -0.784 1.00 0.00 N ATOM 561 CA SER A 42 13.698 -1.763 -0.182 1.00 0.00 C ATOM 562 C SER A 42 12.423 -2.573 0.117 1.00 0.00 C ATOM 563 O SER A 42 11.323 -2.053 0.096 1.00 0.00 O ATOM 564 CB SER A 42 14.436 -1.436 1.120 1.00 0.00 C ATOM 565 OG SER A 42 15.728 -0.915 0.815 1.00 0.00 O ATOM 0 H SER A 42 13.738 0.372 -0.278 1.00 0.00 H new ATOM 0 HA SER A 42 14.299 -2.370 -0.860 1.00 0.00 H new ATOM 0 HB2 SER A 42 13.867 -0.710 1.701 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.529 -2.332 1.733 1.00 0.00 H new ATOM 0 HG SER A 42 16.200 -0.704 1.647 1.00 0.00 H new ATOM 571 N PHE A 43 12.572 -3.842 0.399 1.00 0.00 N ATOM 572 CA PHE A 43 11.383 -4.698 0.699 1.00 0.00 C ATOM 573 C PHE A 43 11.581 -5.441 2.026 1.00 0.00 C ATOM 574 O PHE A 43 11.137 -6.565 2.183 1.00 0.00 O ATOM 575 CB PHE A 43 11.282 -5.691 -0.471 1.00 0.00 C ATOM 576 CG PHE A 43 12.661 -6.181 -0.878 1.00 0.00 C ATOM 577 CD1 PHE A 43 13.354 -7.086 -0.064 1.00 0.00 C ATOM 578 CD2 PHE A 43 13.243 -5.719 -2.065 1.00 0.00 C ATOM 579 CE1 PHE A 43 14.628 -7.529 -0.437 1.00 0.00 C ATOM 580 CE2 PHE A 43 14.517 -6.164 -2.437 1.00 0.00 C ATOM 581 CZ PHE A 43 15.209 -7.067 -1.623 1.00 0.00 C ATOM 0 H PHE A 43 13.470 -4.325 0.435 1.00 0.00 H new ATOM 0 HA PHE A 43 10.473 -4.107 0.801 1.00 0.00 H new ATOM 0 HB2 PHE A 43 10.660 -6.538 -0.183 1.00 0.00 H new ATOM 0 HB3 PHE A 43 10.795 -5.212 -1.320 1.00 0.00 H new ATOM 0 HD1 PHE A 43 12.905 -7.442 0.852 1.00 0.00 H new ATOM 0 HD2 PHE A 43 12.710 -5.020 -2.693 1.00 0.00 H new ATOM 0 HE1 PHE A 43 15.162 -8.227 0.190 1.00 0.00 H new ATOM 0 HE2 PHE A 43 14.966 -5.810 -3.353 1.00 0.00 H new ATOM 0 HZ PHE A 43 16.193 -7.408 -1.910 1.00 0.00 H new ATOM 591 N PHE A 44 12.234 -4.827 2.984 1.00 0.00 N ATOM 592 CA PHE A 44 12.447 -5.498 4.303 1.00 0.00 C ATOM 593 C PHE A 44 11.583 -4.836 5.377 1.00 0.00 C ATOM 594 O PHE A 44 11.113 -3.725 5.211 1.00 0.00 O ATOM 595 CB PHE A 44 13.936 -5.314 4.614 1.00 0.00 C ATOM 596 CG PHE A 44 14.438 -6.492 5.418 1.00 0.00 C ATOM 597 CD1 PHE A 44 14.405 -7.780 4.868 1.00 0.00 C ATOM 598 CD2 PHE A 44 14.938 -6.295 6.712 1.00 0.00 C ATOM 599 CE1 PHE A 44 14.874 -8.868 5.611 1.00 0.00 C ATOM 600 CE2 PHE A 44 15.406 -7.383 7.453 1.00 0.00 C ATOM 601 CZ PHE A 44 15.375 -8.670 6.903 1.00 0.00 C ATOM 0 H PHE A 44 12.628 -3.889 2.908 1.00 0.00 H new ATOM 0 HA PHE A 44 12.169 -6.552 4.279 1.00 0.00 H new ATOM 0 HB2 PHE A 44 14.503 -5.226 3.687 1.00 0.00 H new ATOM 0 HB3 PHE A 44 14.090 -4.390 5.171 1.00 0.00 H new ATOM 0 HD1 PHE A 44 14.018 -7.933 3.871 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.962 -5.302 7.137 1.00 0.00 H new ATOM 0 HE1 PHE A 44 14.850 -9.861 5.188 1.00 0.00 H new ATOM 0 HE2 PHE A 44 15.792 -7.231 8.450 1.00 0.00 H new ATOM 0 HZ PHE A 44 15.738 -9.511 7.476 1.00 0.00 H new ATOM 611 N LYS A 45 11.363 -5.511 6.472 1.00 0.00 N ATOM 612 CA LYS A 45 10.520 -4.927 7.561 1.00 0.00 C ATOM 613 C LYS A 45 11.342 -4.665 8.827 1.00 0.00 C ATOM 614 O LYS A 45 10.807 -4.628 9.919 1.00 0.00 O ATOM 615 CB LYS A 45 9.432 -5.980 7.836 1.00 0.00 C ATOM 616 CG LYS A 45 10.067 -7.250 8.429 1.00 0.00 C ATOM 617 CD LYS A 45 9.632 -8.478 7.619 1.00 0.00 C ATOM 618 CE LYS A 45 8.336 -9.056 8.209 1.00 0.00 C ATOM 619 NZ LYS A 45 8.774 -10.090 9.191 1.00 0.00 N ATOM 0 H LYS A 45 11.730 -6.443 6.662 1.00 0.00 H new ATOM 0 HA LYS A 45 10.101 -3.965 7.266 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.691 -5.577 8.527 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.908 -6.223 6.912 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.153 -7.163 8.419 1.00 0.00 H new ATOM 0 HG3 LYS A 45 9.766 -7.365 9.470 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.476 -8.201 6.576 1.00 0.00 H new ATOM 0 HD3 LYS A 45 10.418 -9.233 7.634 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.745 -8.279 8.694 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.711 -9.493 7.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.939 -10.526 9.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.328 -10.821 8.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.361 -9.645 9.925 1.00 0.00 H new ATOM 633 N ILE A 46 12.629 -4.493 8.695 1.00 0.00 N ATOM 634 CA ILE A 46 13.484 -4.247 9.894 1.00 0.00 C ATOM 635 C ILE A 46 14.649 -3.322 9.532 1.00 0.00 C ATOM 636 O ILE A 46 15.337 -3.607 8.567 1.00 0.00 O ATOM 637 CB ILE A 46 13.983 -5.639 10.311 1.00 0.00 C ATOM 638 CG1 ILE A 46 12.785 -6.513 10.707 1.00 0.00 C ATOM 639 CG2 ILE A 46 14.935 -5.516 11.504 1.00 0.00 C ATOM 640 CD1 ILE A 46 13.261 -7.926 11.056 1.00 0.00 C ATOM 641 OXT ILE A 46 14.830 -2.337 10.221 1.00 0.00 O ATOM 0 H ILE A 46 13.128 -4.512 7.806 1.00 0.00 H new ATOM 0 HA ILE A 46 12.944 -3.756 10.703 1.00 0.00 H new ATOM 0 HB ILE A 46 14.512 -6.095 9.474 1.00 0.00 H new ATOM 0 HG12 ILE A 46 12.269 -6.073 11.560 1.00 0.00 H new ATOM 0 HG13 ILE A 46 12.067 -6.554 9.888 1.00 0.00 H new ATOM 0 HG21 ILE A 46 15.285 -6.507 11.794 1.00 0.00 H new ATOM 0 HG22 ILE A 46 15.788 -4.897 11.226 1.00 0.00 H new ATOM 0 HG23 ILE A 46 14.411 -5.057 12.342 1.00 0.00 H new ATOM 0 HD11 ILE A 46 12.405 -8.540 11.336 1.00 0.00 H new ATOM 0 HD12 ILE A 46 13.756 -8.367 10.191 1.00 0.00 H new ATOM 0 HD13 ILE A 46 13.961 -7.878 11.890 1.00 0.00 H new TER 653 ILE A 46