USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=17 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+ -143:sc= 0.0829 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.148 USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= 0.956 (180deg=-1.03!) USER MOD Single : A 10 LYS NZ :NH3+ 168:sc= -0.0197 (180deg=-0.144) USER MOD Single : A 11 HYP OD1 : rot 76:sc= 0.418 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -10.1! C(o=-10!,f=-11!) USER MOD Single : A 20 ASN : amide:sc= -0.529 K(o=-0.53,f=-5.8!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.11 USER MOD Single : A 29 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -69:sc= -0.712 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -1.34 K(o=-1.3,f=-3.7!) USER MOD Single : A 39 SER OG : rot 180:sc= 0.142 USER MOD Single : A 40 THR OG1 : rot -43:sc= 0.28 USER MOD Single : A 41 SER OG : rot 180:sc= 0.143 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 154:sc= 0.929 (180deg=-0.991) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.445 7.653 -7.037 1.00 0.00 N ATOM 2 CA GLY A 1 -14.626 6.743 -7.045 1.00 0.00 C ATOM 3 C GLY A 1 -15.003 6.378 -5.603 1.00 0.00 C ATOM 4 O GLY A 1 -14.625 7.070 -4.678 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.546 8.360 -7.793 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.385 8.136 -6.118 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.579 7.099 -7.194 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.468 7.227 -7.540 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.399 5.840 -7.612 1.00 0.00 H new HETATM 10 N HYP A 2 -15.742 5.303 -5.459 1.00 0.00 N HETATM 11 CA HYP A 2 -16.179 4.848 -4.114 1.00 0.00 C HETATM 12 C HYP A 2 -14.990 4.307 -3.306 1.00 0.00 C HETATM 13 O HYP A 2 -14.008 3.852 -3.860 1.00 0.00 O HETATM 14 CB HYP A 2 -17.183 3.741 -4.422 1.00 0.00 C HETATM 15 CG HYP A 2 -16.807 3.237 -5.781 1.00 0.00 C HETATM 16 CD HYP A 2 -16.233 4.418 -6.522 1.00 0.00 C HETATM 17 OD1 HYP A 2 -17.935 2.689 -6.473 1.00 0.00 O HETATM 0 HD23 HYP A 2 -16.989 4.911 -7.133 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -15.428 4.115 -7.192 1.00 0.00 H new HETATM 0 HG HYP A 2 -16.083 2.426 -5.707 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -17.654 2.371 -7.356 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -17.132 2.945 -3.679 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -18.204 4.122 -4.412 1.00 0.00 H new HETATM 0 HA HYP A 2 -16.605 5.649 -3.510 1.00 0.00 H new ATOM 25 N SER A 3 -15.078 4.356 -2.005 1.00 0.00 N ATOM 26 CA SER A 3 -13.960 3.853 -1.146 1.00 0.00 C ATOM 27 C SER A 3 -13.988 2.318 -1.072 1.00 0.00 C ATOM 28 O SER A 3 -14.958 1.731 -0.629 1.00 0.00 O ATOM 29 CB SER A 3 -14.216 4.466 0.238 1.00 0.00 C ATOM 30 OG SER A 3 -15.626 4.584 0.462 1.00 0.00 O ATOM 0 H SER A 3 -15.880 4.725 -1.494 1.00 0.00 H new ATOM 0 HA SER A 3 -12.982 4.129 -1.540 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.766 3.843 1.011 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.744 5.446 0.305 1.00 0.00 H new ATOM 0 HG SER A 3 -15.785 4.974 1.347 1.00 0.00 H new ATOM 36 N PHE A 4 -12.934 1.665 -1.501 1.00 0.00 N ATOM 37 CA PHE A 4 -12.899 0.167 -1.453 1.00 0.00 C ATOM 38 C PHE A 4 -11.456 -0.336 -1.617 1.00 0.00 C ATOM 39 O PHE A 4 -10.806 -0.054 -2.605 1.00 0.00 O ATOM 40 CB PHE A 4 -13.762 -0.290 -2.636 1.00 0.00 C ATOM 41 CG PHE A 4 -14.587 -1.488 -2.230 1.00 0.00 C ATOM 42 CD1 PHE A 4 -15.633 -1.338 -1.311 1.00 0.00 C ATOM 43 CD2 PHE A 4 -14.308 -2.747 -2.771 1.00 0.00 C ATOM 44 CE1 PHE A 4 -16.398 -2.447 -0.936 1.00 0.00 C ATOM 45 CE2 PHE A 4 -15.075 -3.855 -2.396 1.00 0.00 C ATOM 46 CZ PHE A 4 -16.119 -3.706 -1.479 1.00 0.00 C ATOM 0 H PHE A 4 -12.096 2.104 -1.882 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.267 -0.223 -0.504 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -14.415 0.521 -2.957 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.127 -0.544 -3.485 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.849 -0.366 -0.892 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.500 -2.864 -3.478 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -17.204 -2.332 -0.227 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.860 -4.827 -2.816 1.00 0.00 H new ATOM 0 HZ PHE A 4 -16.710 -4.562 -1.190 1.00 0.00 H new ATOM 56 N CYS A 5 -10.948 -1.078 -0.659 1.00 0.00 N ATOM 57 CA CYS A 5 -9.542 -1.593 -0.769 1.00 0.00 C ATOM 58 C CYS A 5 -9.232 -2.584 0.366 1.00 0.00 C ATOM 59 O CYS A 5 -10.063 -2.847 1.220 1.00 0.00 O ATOM 60 CB CYS A 5 -8.636 -0.357 -0.671 1.00 0.00 C ATOM 61 SG CYS A 5 -9.406 0.906 0.385 1.00 0.00 S ATOM 0 H CYS A 5 -11.443 -1.349 0.191 1.00 0.00 H new ATOM 0 HA CYS A 5 -9.387 -2.131 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.666 -0.640 -0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.457 0.051 -1.666 1.00 0.00 H new ATOM 66 N LYS A 6 -8.041 -3.135 0.381 1.00 0.00 N ATOM 67 CA LYS A 6 -7.663 -4.111 1.447 1.00 0.00 C ATOM 68 C LYS A 6 -7.318 -3.364 2.747 1.00 0.00 C ATOM 69 O LYS A 6 -7.148 -2.155 2.751 1.00 0.00 O ATOM 70 CB LYS A 6 -6.439 -4.849 0.885 1.00 0.00 C ATOM 71 CG LYS A 6 -6.384 -6.283 1.425 1.00 0.00 C ATOM 72 CD LYS A 6 -7.460 -7.149 0.750 1.00 0.00 C ATOM 73 CE LYS A 6 -7.138 -7.347 -0.741 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.763 -7.916 -0.792 1.00 0.00 N ATOM 0 H LYS A 6 -7.311 -2.947 -0.306 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.469 -4.802 1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.485 -4.865 -0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.528 -4.316 1.158 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.398 -6.710 1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.536 -6.278 2.504 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.519 -8.117 1.247 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.436 -6.675 0.857 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.856 -8.020 -1.209 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.189 -6.401 -1.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.619 -8.395 -1.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.066 -7.150 -0.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.641 -8.600 -0.018 1.00 0.00 H new ATOM 88 N ALA A 7 -7.224 -4.072 3.845 1.00 0.00 N ATOM 89 CA ALA A 7 -6.911 -3.412 5.156 1.00 0.00 C ATOM 90 C ALA A 7 -5.444 -3.606 5.553 1.00 0.00 C ATOM 91 O ALA A 7 -4.665 -4.203 4.838 1.00 0.00 O ATOM 92 CB ALA A 7 -7.834 -4.095 6.169 1.00 0.00 C ATOM 0 H ALA A 7 -7.351 -5.083 3.893 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.067 -2.334 5.106 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.668 -3.668 7.158 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.873 -3.940 5.877 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.620 -5.163 6.194 1.00 0.00 H new ATOM 98 N ASP A 8 -5.075 -3.089 6.698 1.00 0.00 N ATOM 99 CA ASP A 8 -3.660 -3.210 7.181 1.00 0.00 C ATOM 100 C ASP A 8 -3.312 -4.668 7.507 1.00 0.00 C ATOM 101 O ASP A 8 -4.148 -5.547 7.435 1.00 0.00 O ATOM 102 CB ASP A 8 -3.592 -2.350 8.448 1.00 0.00 C ATOM 103 CG ASP A 8 -3.574 -0.872 8.064 1.00 0.00 C ATOM 104 OD1 ASP A 8 -2.761 -0.497 7.239 1.00 0.00 O ATOM 105 OD2 ASP A 8 -4.379 -0.135 8.605 1.00 0.00 O ATOM 0 H ASP A 8 -5.698 -2.583 7.327 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.949 -2.883 6.422 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.449 -2.559 9.088 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.698 -2.598 9.021 1.00 0.00 H new ATOM 110 N GLU A 9 -2.071 -4.917 7.854 1.00 0.00 N ATOM 111 CA GLU A 9 -1.592 -6.305 8.186 1.00 0.00 C ATOM 112 C GLU A 9 -1.537 -7.171 6.925 1.00 0.00 C ATOM 113 O GLU A 9 -0.496 -7.664 6.552 1.00 0.00 O ATOM 114 CB GLU A 9 -2.572 -6.891 9.211 1.00 0.00 C ATOM 115 CG GLU A 9 -1.832 -7.938 10.064 1.00 0.00 C ATOM 116 CD GLU A 9 -2.785 -9.086 10.403 1.00 0.00 C ATOM 117 OE1 GLU A 9 -2.991 -9.936 9.558 1.00 0.00 O ATOM 118 OE2 GLU A 9 -3.289 -9.103 11.513 1.00 0.00 O ATOM 0 H GLU A 9 -1.349 -4.200 7.924 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.583 -6.277 8.598 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.971 -6.100 9.846 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.420 -7.350 8.703 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.966 -8.318 9.522 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.459 -7.479 10.979 1.00 0.00 H new ATOM 125 N LYS A 10 -2.640 -7.336 6.260 1.00 0.00 N ATOM 126 CA LYS A 10 -2.649 -8.165 5.005 1.00 0.00 C ATOM 127 C LYS A 10 -2.007 -7.355 3.875 1.00 0.00 C ATOM 128 O LYS A 10 -2.580 -6.392 3.416 1.00 0.00 O ATOM 129 CB LYS A 10 -4.125 -8.509 4.683 1.00 0.00 C ATOM 130 CG LYS A 10 -5.061 -7.331 4.987 1.00 0.00 C ATOM 131 CD LYS A 10 -5.822 -7.596 6.296 1.00 0.00 C ATOM 132 CE LYS A 10 -7.136 -8.331 6.000 1.00 0.00 C ATOM 133 NZ LYS A 10 -6.941 -9.712 6.526 1.00 0.00 N ATOM 0 H LYS A 10 -3.542 -6.937 6.522 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.082 -9.088 5.125 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.214 -8.783 3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.432 -9.378 5.266 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.485 -6.409 5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.766 -7.194 4.167 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.206 -8.192 6.970 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.029 -6.654 6.803 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.979 -7.840 6.486 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.348 -8.344 4.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.855 -10.208 6.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.280 -10.228 5.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.552 -9.665 7.490 1.00 0.00 H new HETATM 147 N HYP A 11 -0.809 -7.742 3.499 1.00 0.00 N HETATM 148 CA HYP A 11 -0.052 -6.997 2.466 1.00 0.00 C HETATM 149 C HYP A 11 -0.499 -7.335 1.042 1.00 0.00 C HETATM 150 O HYP A 11 -1.473 -8.034 0.827 1.00 0.00 O HETATM 151 CB HYP A 11 1.379 -7.446 2.693 1.00 0.00 C HETATM 152 CG HYP A 11 1.299 -8.792 3.334 1.00 0.00 C HETATM 153 CD HYP A 11 -0.058 -8.904 3.987 1.00 0.00 C HETATM 154 OD1 HYP A 11 1.504 -9.827 2.373 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.024 -8.893 5.074 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.552 -9.837 3.714 1.00 0.00 H new HETATM 0 HG HYP A 11 2.083 -8.906 4.083 1.00 0.00 H new HETATM 0 HD1 HYP A 11 2.458 -9.890 2.159 1.00 0.00 H new HETATM 0 HB3 HYP A 11 1.925 -7.496 1.751 1.00 0.00 H new HETATM 0 HB2 HYP A 11 1.911 -6.742 3.333 1.00 0.00 H new HETATM 0 HA HYP A 11 -0.200 -5.921 2.554 1.00 0.00 H new ATOM 162 N CYS A 12 0.221 -6.836 0.065 1.00 0.00 N ATOM 163 CA CYS A 12 -0.141 -7.115 -1.362 1.00 0.00 C ATOM 164 C CYS A 12 1.130 -7.202 -2.230 1.00 0.00 C ATOM 165 O CYS A 12 2.233 -7.144 -1.724 1.00 0.00 O ATOM 166 CB CYS A 12 -1.029 -5.931 -1.798 1.00 0.00 C ATOM 167 SG CYS A 12 -0.006 -4.612 -2.518 1.00 0.00 S ATOM 0 H CYS A 12 1.044 -6.247 0.194 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.661 -8.066 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.766 -6.269 -2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.581 -5.546 -0.941 1.00 0.00 H new ATOM 172 N GLU A 13 0.979 -7.335 -3.527 1.00 0.00 N ATOM 173 CA GLU A 13 2.178 -7.423 -4.428 1.00 0.00 C ATOM 174 C GLU A 13 2.712 -6.017 -4.750 1.00 0.00 C ATOM 175 O GLU A 13 3.907 -5.789 -4.774 1.00 0.00 O ATOM 176 CB GLU A 13 1.668 -8.117 -5.700 1.00 0.00 C ATOM 177 CG GLU A 13 2.835 -8.390 -6.654 1.00 0.00 C ATOM 178 CD GLU A 13 3.537 -9.685 -6.258 1.00 0.00 C ATOM 179 OE1 GLU A 13 3.052 -10.737 -6.635 1.00 0.00 O ATOM 180 OE2 GLU A 13 4.550 -9.605 -5.582 1.00 0.00 O ATOM 0 H GLU A 13 0.078 -7.387 -4.002 1.00 0.00 H new ATOM 0 HA GLU A 13 3.001 -7.970 -3.968 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.174 -9.053 -5.440 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.924 -7.490 -6.192 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.469 -8.463 -7.678 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.541 -7.560 -6.626 1.00 0.00 H new ATOM 187 N TYR A 14 1.834 -5.076 -5.007 1.00 0.00 N ATOM 188 CA TYR A 14 2.286 -3.683 -5.329 1.00 0.00 C ATOM 189 C TYR A 14 2.070 -2.768 -4.110 1.00 0.00 C ATOM 190 O TYR A 14 2.498 -3.074 -3.021 1.00 0.00 O ATOM 191 CB TYR A 14 1.420 -3.232 -6.516 1.00 0.00 C ATOM 192 CG TYR A 14 1.542 -4.209 -7.662 1.00 0.00 C ATOM 193 CD1 TYR A 14 2.805 -4.580 -8.142 1.00 0.00 C ATOM 194 CD2 TYR A 14 0.389 -4.733 -8.250 1.00 0.00 C ATOM 195 CE1 TYR A 14 2.911 -5.481 -9.209 1.00 0.00 C ATOM 196 CE2 TYR A 14 0.494 -5.633 -9.319 1.00 0.00 C ATOM 197 CZ TYR A 14 1.756 -6.006 -9.799 1.00 0.00 C ATOM 198 OH TYR A 14 1.864 -6.887 -10.853 1.00 0.00 O ATOM 0 H TYR A 14 0.823 -5.212 -5.008 1.00 0.00 H new ATOM 0 HA TYR A 14 3.347 -3.640 -5.576 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.378 -3.155 -6.205 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.729 -2.239 -6.843 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.696 -4.171 -7.689 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.584 -4.445 -7.881 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.884 -5.771 -9.576 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.398 -6.039 -9.773 1.00 0.00 H new ATOM 0 HH TYR A 14 0.969 -7.158 -11.146 1.00 0.00 H new ATOM 208 N HIS A 15 1.413 -1.643 -4.282 1.00 0.00 N ATOM 209 CA HIS A 15 1.184 -0.729 -3.124 1.00 0.00 C ATOM 210 C HIS A 15 -0.207 -0.072 -3.186 1.00 0.00 C ATOM 211 O HIS A 15 -0.494 0.835 -2.427 1.00 0.00 O ATOM 212 CB HIS A 15 2.274 0.334 -3.249 1.00 0.00 C ATOM 213 CG HIS A 15 2.657 0.831 -1.891 1.00 0.00 C ATOM 214 ND1 HIS A 15 2.789 2.180 -1.619 1.00 0.00 N ATOM 215 CD2 HIS A 15 2.949 0.177 -0.722 1.00 0.00 C ATOM 216 CE1 HIS A 15 3.144 2.298 -0.334 1.00 0.00 C ATOM 217 NE2 HIS A 15 3.257 1.106 0.263 1.00 0.00 N ATOM 0 H HIS A 15 1.029 -1.323 -5.171 1.00 0.00 H new ATOM 0 HA HIS A 15 1.223 -1.267 -2.177 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.146 -0.084 -3.752 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.918 1.162 -3.862 1.00 0.00 H new ATOM 0 HD1 HIS A 15 2.643 2.945 -2.277 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.941 -0.895 -0.588 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.318 3.242 0.161 1.00 0.00 H new ATOM 225 N ALA A 16 -1.074 -0.502 -4.074 1.00 0.00 N ATOM 226 CA ALA A 16 -2.426 0.137 -4.154 1.00 0.00 C ATOM 227 C ALA A 16 -3.550 -0.855 -3.822 1.00 0.00 C ATOM 228 O ALA A 16 -4.713 -0.558 -4.013 1.00 0.00 O ATOM 229 CB ALA A 16 -2.547 0.610 -5.601 1.00 0.00 C ATOM 0 H ALA A 16 -0.907 -1.258 -4.738 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.523 0.949 -3.433 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.514 1.092 -5.747 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.750 1.321 -5.819 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.464 -0.245 -6.272 1.00 0.00 H new ATOM 235 N ASP A 17 -3.222 -2.023 -3.331 1.00 0.00 N ATOM 236 CA ASP A 17 -4.284 -3.022 -2.990 1.00 0.00 C ATOM 237 C ASP A 17 -4.960 -2.656 -1.656 1.00 0.00 C ATOM 238 O ASP A 17 -6.150 -2.847 -1.479 1.00 0.00 O ATOM 239 CB ASP A 17 -3.540 -4.359 -2.876 1.00 0.00 C ATOM 240 CG ASP A 17 -4.463 -5.409 -2.278 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.417 -5.778 -2.937 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.194 -5.833 -1.170 1.00 0.00 O ATOM 0 H ASP A 17 -2.266 -2.329 -3.151 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.076 -3.057 -3.738 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.197 -4.680 -3.859 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.654 -4.241 -2.252 1.00 0.00 H new ATOM 247 N CYS A 18 -4.216 -2.130 -0.720 1.00 0.00 N ATOM 248 CA CYS A 18 -4.826 -1.750 0.596 1.00 0.00 C ATOM 249 C CYS A 18 -5.284 -0.294 0.561 1.00 0.00 C ATOM 250 O CYS A 18 -4.977 0.440 -0.357 1.00 0.00 O ATOM 251 CB CYS A 18 -3.710 -1.919 1.635 1.00 0.00 C ATOM 252 SG CYS A 18 -3.717 -3.614 2.270 1.00 0.00 S ATOM 0 H CYS A 18 -3.216 -1.946 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.695 -2.365 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.743 -1.694 1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.852 -1.213 2.454 1.00 0.00 H new ATOM 257 N CYS A 19 -5.994 0.138 1.569 1.00 0.00 N ATOM 258 CA CYS A 19 -6.456 1.564 1.611 1.00 0.00 C ATOM 259 C CYS A 19 -5.305 2.502 2.017 1.00 0.00 C ATOM 260 O CYS A 19 -5.532 3.603 2.477 1.00 0.00 O ATOM 261 CB CYS A 19 -7.560 1.600 2.677 1.00 0.00 C ATOM 262 SG CYS A 19 -8.856 0.404 2.260 1.00 0.00 S ATOM 0 H CYS A 19 -6.276 -0.432 2.367 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.809 1.898 0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.140 1.369 3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.984 2.602 2.741 1.00 0.00 H new ATOM 267 N ASN A 20 -4.071 2.065 1.880 1.00 0.00 N ATOM 268 CA ASN A 20 -2.910 2.912 2.288 1.00 0.00 C ATOM 269 C ASN A 20 -1.619 2.381 1.637 1.00 0.00 C ATOM 270 O ASN A 20 -1.242 2.804 0.561 1.00 0.00 O ATOM 271 CB ASN A 20 -2.855 2.797 3.825 1.00 0.00 C ATOM 272 CG ASN A 20 -3.535 1.497 4.269 1.00 0.00 C ATOM 273 OD1 ASN A 20 -3.052 0.416 3.991 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.661 1.561 4.912 1.00 0.00 N ATOM 0 H ASN A 20 -3.822 1.152 1.500 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.012 3.950 1.971 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.819 2.811 4.164 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.352 3.653 4.282 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.142 0.704 5.185 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.065 2.468 5.144 1.00 0.00 H new ATOM 281 N CYS A 21 -0.947 1.457 2.284 1.00 0.00 N ATOM 282 CA CYS A 21 0.318 0.885 1.728 1.00 0.00 C ATOM 283 C CYS A 21 0.317 -0.631 1.933 1.00 0.00 C ATOM 284 O CYS A 21 0.149 -1.100 3.038 1.00 0.00 O ATOM 285 CB CYS A 21 1.434 1.509 2.578 1.00 0.00 C ATOM 286 SG CYS A 21 1.716 3.227 2.085 1.00 0.00 S ATOM 0 H CYS A 21 -1.227 1.071 3.186 1.00 0.00 H new ATOM 0 HA CYS A 21 0.438 1.088 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.163 1.466 3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.353 0.935 2.461 1.00 0.00 H new ATOM 291 N CYS A 22 0.508 -1.413 0.902 1.00 0.00 N ATOM 292 CA CYS A 22 0.521 -2.899 1.100 1.00 0.00 C ATOM 293 C CYS A 22 1.872 -3.486 0.691 1.00 0.00 C ATOM 294 O CYS A 22 2.011 -4.061 -0.369 1.00 0.00 O ATOM 295 CB CYS A 22 -0.615 -3.463 0.231 1.00 0.00 C ATOM 296 SG CYS A 22 -0.451 -2.927 -1.488 1.00 0.00 S ATOM 0 H CYS A 22 0.654 -1.096 -0.056 1.00 0.00 H new ATOM 0 HA CYS A 22 0.373 -3.160 2.148 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.606 -4.552 0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.576 -3.135 0.627 1.00 0.00 H new ATOM 301 N LEU A 23 2.869 -3.372 1.533 1.00 0.00 N ATOM 302 CA LEU A 23 4.205 -3.939 1.164 1.00 0.00 C ATOM 303 C LEU A 23 4.173 -5.451 1.345 1.00 0.00 C ATOM 304 O LEU A 23 3.431 -5.958 2.153 1.00 0.00 O ATOM 305 CB LEU A 23 5.214 -3.309 2.126 1.00 0.00 C ATOM 306 CG LEU A 23 5.287 -1.800 1.883 1.00 0.00 C ATOM 307 CD1 LEU A 23 4.504 -1.080 2.975 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.746 -1.342 1.922 1.00 0.00 C ATOM 0 H LEU A 23 2.820 -2.919 2.446 1.00 0.00 H new ATOM 0 HA LEU A 23 4.469 -3.728 0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.920 -3.507 3.157 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.197 -3.758 1.983 1.00 0.00 H new ATOM 0 HG LEU A 23 4.862 -1.568 0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.552 -0.004 2.808 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.464 -1.405 2.951 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.936 -1.316 3.948 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.795 -0.267 1.749 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.174 -1.572 2.898 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.311 -1.860 1.147 1.00 0.00 H new ATOM 320 N SER A 24 4.963 -6.166 0.596 1.00 0.00 N ATOM 321 CA SER A 24 4.975 -7.665 0.701 1.00 0.00 C ATOM 322 C SER A 24 4.969 -8.125 2.162 1.00 0.00 C ATOM 323 O SER A 24 4.304 -9.082 2.516 1.00 0.00 O ATOM 324 CB SER A 24 6.262 -8.122 -0.003 1.00 0.00 C ATOM 325 OG SER A 24 7.183 -7.032 -0.104 1.00 0.00 O ATOM 0 H SER A 24 5.609 -5.780 -0.092 1.00 0.00 H new ATOM 0 HA SER A 24 4.085 -8.096 0.242 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.717 -8.942 0.552 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.026 -8.502 -0.997 1.00 0.00 H new ATOM 0 HG SER A 24 8.000 -7.335 -0.553 1.00 0.00 H new ATOM 331 N GLY A 25 5.701 -7.453 3.007 1.00 0.00 N ATOM 332 CA GLY A 25 5.751 -7.841 4.446 1.00 0.00 C ATOM 333 C GLY A 25 4.372 -7.684 5.095 1.00 0.00 C ATOM 334 O GLY A 25 3.884 -8.593 5.729 1.00 0.00 O ATOM 0 H GLY A 25 6.272 -6.644 2.760 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.087 -8.874 4.538 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.478 -7.221 4.970 1.00 0.00 H new ATOM 338 N ILE A 26 3.747 -6.537 4.951 1.00 0.00 N ATOM 339 CA ILE A 26 2.399 -6.327 5.580 1.00 0.00 C ATOM 340 C ILE A 26 1.771 -5.010 5.086 1.00 0.00 C ATOM 341 O ILE A 26 2.459 -4.125 4.596 1.00 0.00 O ATOM 342 CB ILE A 26 2.693 -6.272 7.099 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.106 -7.510 7.782 1.00 0.00 C ATOM 344 CG2 ILE A 26 2.078 -5.020 7.741 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.847 -7.760 9.096 1.00 0.00 C ATOM 0 H ILE A 26 4.109 -5.740 4.428 1.00 0.00 H new ATOM 0 HA ILE A 26 1.688 -7.113 5.327 1.00 0.00 H new ATOM 0 HB ILE A 26 3.775 -6.240 7.229 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.043 -7.365 7.973 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.197 -8.378 7.129 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.302 -5.011 8.808 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.497 -4.129 7.274 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.998 -5.031 7.597 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.432 -8.641 9.586 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.905 -7.923 8.892 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.733 -6.894 9.749 1.00 0.00 H new ATOM 357 N CYS A 27 0.471 -4.860 5.225 1.00 0.00 N ATOM 358 CA CYS A 27 -0.169 -3.578 4.787 1.00 0.00 C ATOM 359 C CYS A 27 -0.089 -2.555 5.920 1.00 0.00 C ATOM 360 O CYS A 27 -0.237 -2.891 7.082 1.00 0.00 O ATOM 361 CB CYS A 27 -1.621 -3.912 4.447 1.00 0.00 C ATOM 362 SG CYS A 27 -1.775 -4.003 2.648 1.00 0.00 S ATOM 0 H CYS A 27 -0.163 -5.557 5.616 1.00 0.00 H new ATOM 0 HA CYS A 27 0.333 -3.146 3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.909 -4.860 4.901 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.290 -3.150 4.847 1.00 0.00 H new ATOM 367 N ALA A 28 0.160 -1.315 5.593 1.00 0.00 N ATOM 368 CA ALA A 28 0.273 -0.266 6.646 1.00 0.00 C ATOM 369 C ALA A 28 -0.379 1.042 6.175 1.00 0.00 C ATOM 370 O ALA A 28 -0.499 1.279 4.986 1.00 0.00 O ATOM 371 CB ALA A 28 1.779 -0.069 6.840 1.00 0.00 C ATOM 0 H ALA A 28 0.290 -0.983 4.637 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.230 -0.554 7.569 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.951 0.691 7.602 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.231 -1.009 7.156 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.228 0.252 5.900 1.00 0.00 H new HETATM 377 N HYP A 29 -0.773 1.854 7.127 1.00 0.00 N HETATM 378 CA HYP A 29 -1.423 3.157 6.815 1.00 0.00 C HETATM 379 C HYP A 29 -0.435 4.128 6.153 1.00 0.00 C HETATM 380 O HYP A 29 0.754 4.095 6.413 1.00 0.00 O HETATM 381 CB HYP A 29 -1.852 3.681 8.189 1.00 0.00 C HETATM 382 CG HYP A 29 -0.926 3.016 9.152 1.00 0.00 C HETATM 383 CD HYP A 29 -0.652 1.649 8.575 1.00 0.00 C HETATM 384 OD1 HYP A 29 -1.493 2.934 10.462 1.00 0.00 O HETATM 0 HD23 HYP A 29 -1.368 0.911 8.936 1.00 0.00 H new HETATM 0 HD22 HYP A 29 0.341 1.291 8.847 1.00 0.00 H new HETATM 0 HG HYP A 29 -0.005 3.586 9.275 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -0.860 2.492 11.065 1.00 0.00 H new HETATM 0 HB3 HYP A 29 -1.768 4.766 8.243 1.00 0.00 H new HETATM 0 HB2 HYP A 29 -2.891 3.431 8.402 1.00 0.00 H new HETATM 0 HA HYP A 29 -2.252 3.054 6.115 1.00 0.00 H new ATOM 392 N SER A 30 -0.920 5.000 5.307 1.00 0.00 N ATOM 393 CA SER A 30 -0.013 5.983 4.630 1.00 0.00 C ATOM 394 C SER A 30 0.027 7.317 5.390 1.00 0.00 C ATOM 395 O SER A 30 0.631 8.274 4.937 1.00 0.00 O ATOM 396 CB SER A 30 -0.610 6.192 3.234 1.00 0.00 C ATOM 397 OG SER A 30 -0.982 4.935 2.678 1.00 0.00 O ATOM 0 H SER A 30 -1.905 5.076 5.054 1.00 0.00 H new ATOM 0 HA SER A 30 1.012 5.613 4.592 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.480 6.846 3.294 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.116 6.686 2.588 1.00 0.00 H new ATOM 0 HG SER A 30 -0.176 4.415 2.477 1.00 0.00 H new ATOM 403 N THR A 31 -0.599 7.401 6.537 1.00 0.00 N ATOM 404 CA THR A 31 -0.572 8.682 7.304 1.00 0.00 C ATOM 405 C THR A 31 0.772 8.803 8.032 1.00 0.00 C ATOM 406 O THR A 31 0.869 8.590 9.227 1.00 0.00 O ATOM 407 CB THR A 31 -1.736 8.584 8.298 1.00 0.00 C ATOM 408 OG1 THR A 31 -2.946 8.399 7.579 1.00 0.00 O ATOM 409 CG2 THR A 31 -1.826 9.871 9.111 1.00 0.00 C ATOM 0 H THR A 31 -1.124 6.643 6.973 1.00 0.00 H new ATOM 0 HA THR A 31 -0.676 9.561 6.668 1.00 0.00 H new ATOM 0 HB THR A 31 -1.571 7.742 8.971 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.694 8.334 8.209 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.654 9.799 9.816 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.895 10.022 9.658 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.993 10.714 8.441 1.00 0.00 H new ATOM 417 N ASN A 32 1.812 9.125 7.309 1.00 0.00 N ATOM 418 CA ASN A 32 3.155 9.250 7.943 1.00 0.00 C ATOM 419 C ASN A 32 3.389 10.691 8.405 1.00 0.00 C ATOM 420 O ASN A 32 2.478 11.497 8.436 1.00 0.00 O ATOM 421 CB ASN A 32 4.157 8.851 6.847 1.00 0.00 C ATOM 422 CG ASN A 32 3.818 7.455 6.316 1.00 0.00 C ATOM 423 OD1 ASN A 32 3.607 7.281 5.136 1.00 0.00 O ATOM 424 ND2 ASN A 32 3.743 6.451 7.142 1.00 0.00 N ATOM 0 H ASN A 32 1.788 9.307 6.306 1.00 0.00 H new ATOM 0 HA ASN A 32 3.257 8.619 8.826 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.128 9.576 6.034 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.171 8.861 7.247 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.507 5.521 6.795 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.920 6.594 8.136 1.00 0.00 H new ATOM 431 N TRP A 33 4.600 11.011 8.771 1.00 0.00 N ATOM 432 CA TRP A 33 4.921 12.395 9.245 1.00 0.00 C ATOM 433 C TRP A 33 6.226 12.853 8.592 1.00 0.00 C ATOM 434 O TRP A 33 6.248 13.772 7.797 1.00 0.00 O ATOM 435 CB TRP A 33 5.074 12.320 10.785 1.00 0.00 C ATOM 436 CG TRP A 33 5.464 10.937 11.242 1.00 0.00 C ATOM 437 CD1 TRP A 33 4.662 9.853 11.188 1.00 0.00 C ATOM 438 CD2 TRP A 33 6.719 10.487 11.827 1.00 0.00 C ATOM 439 NE1 TRP A 33 5.348 8.762 11.690 1.00 0.00 N ATOM 440 CE2 TRP A 33 6.620 9.104 12.100 1.00 0.00 C ATOM 441 CE3 TRP A 33 7.926 11.136 12.142 1.00 0.00 C ATOM 442 CZ2 TRP A 33 7.677 8.388 12.665 1.00 0.00 C ATOM 443 CZ3 TRP A 33 8.993 10.419 12.711 1.00 0.00 C ATOM 444 CH2 TRP A 33 8.868 9.048 12.971 1.00 0.00 C ATOM 0 H TRP A 33 5.392 10.368 8.763 1.00 0.00 H new ATOM 0 HA TRP A 33 4.140 13.108 8.980 1.00 0.00 H new ATOM 0 HB2 TRP A 33 5.828 13.037 11.111 1.00 0.00 H new ATOM 0 HB3 TRP A 33 4.135 12.608 11.258 1.00 0.00 H new ATOM 0 HD1 TRP A 33 3.649 9.840 10.814 1.00 0.00 H new ATOM 0 HE1 TRP A 33 4.961 7.820 11.750 1.00 0.00 H new ATOM 0 HE3 TRP A 33 8.034 12.192 11.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 7.574 7.331 12.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 9.915 10.928 12.949 1.00 0.00 H new ATOM 0 HH2 TRP A 33 9.692 8.503 13.407 1.00 0.00 H new ATOM 455 N ILE A 34 7.308 12.197 8.903 1.00 0.00 N ATOM 456 CA ILE A 34 8.616 12.567 8.281 1.00 0.00 C ATOM 457 C ILE A 34 8.916 11.607 7.130 1.00 0.00 C ATOM 458 O ILE A 34 9.455 11.987 6.110 1.00 0.00 O ATOM 459 CB ILE A 34 9.656 12.440 9.404 1.00 0.00 C ATOM 460 CG1 ILE A 34 9.430 13.557 10.427 1.00 0.00 C ATOM 461 CG2 ILE A 34 11.071 12.568 8.825 1.00 0.00 C ATOM 462 CD1 ILE A 34 10.413 13.398 11.584 1.00 0.00 C ATOM 0 H ILE A 34 7.346 11.419 9.562 1.00 0.00 H new ATOM 0 HA ILE A 34 8.618 13.575 7.866 1.00 0.00 H new ATOM 0 HB ILE A 34 9.550 11.467 9.883 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.564 14.530 9.954 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.406 13.522 10.799 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.802 12.477 9.628 1.00 0.00 H new ATOM 0 HG22 ILE A 34 11.237 11.779 8.092 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.180 13.540 8.343 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.251 14.194 12.311 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.258 12.431 12.063 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.433 13.455 11.205 1.00 0.00 H new ATOM 474 N LEU A 35 8.547 10.367 7.294 1.00 0.00 N ATOM 475 CA LEU A 35 8.780 9.351 6.222 1.00 0.00 C ATOM 476 C LEU A 35 7.972 9.719 4.970 1.00 0.00 C ATOM 477 O LEU A 35 6.790 9.998 5.061 1.00 0.00 O ATOM 478 CB LEU A 35 8.283 8.024 6.809 1.00 0.00 C ATOM 479 CG LEU A 35 9.185 7.600 7.975 1.00 0.00 C ATOM 480 CD1 LEU A 35 8.334 7.352 9.219 1.00 0.00 C ATOM 481 CD2 LEU A 35 9.927 6.315 7.607 1.00 0.00 C ATOM 0 H LEU A 35 8.089 10.008 8.132 1.00 0.00 H new ATOM 0 HA LEU A 35 9.828 9.295 5.926 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.254 8.131 7.153 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.283 7.253 6.039 1.00 0.00 H new ATOM 0 HG LEU A 35 9.905 8.393 8.178 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.977 7.051 10.046 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.804 8.267 9.486 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.612 6.561 9.014 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.568 6.015 8.436 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.205 5.524 7.401 1.00 0.00 H new ATOM 0 HD23 LEU A 35 10.538 6.489 6.721 1.00 0.00 H new ATOM 493 N PRO A 36 8.635 9.715 3.836 1.00 0.00 N ATOM 494 CA PRO A 36 7.961 10.066 2.556 1.00 0.00 C ATOM 495 C PRO A 36 7.027 8.931 2.103 1.00 0.00 C ATOM 496 O PRO A 36 7.222 8.325 1.062 1.00 0.00 O ATOM 497 CB PRO A 36 9.120 10.250 1.575 1.00 0.00 C ATOM 498 CG PRO A 36 10.240 9.430 2.141 1.00 0.00 C ATOM 499 CD PRO A 36 10.058 9.393 3.636 1.00 0.00 C ATOM 0 HA PRO A 36 7.333 10.954 2.635 1.00 0.00 H new ATOM 0 HB2 PRO A 36 8.849 9.911 0.575 1.00 0.00 H new ATOM 0 HB3 PRO A 36 9.403 11.299 1.490 1.00 0.00 H new ATOM 0 HG2 PRO A 36 10.225 8.422 1.727 1.00 0.00 H new ATOM 0 HG3 PRO A 36 11.205 9.867 1.882 1.00 0.00 H new ATOM 0 HD2 PRO A 36 10.305 8.412 4.043 1.00 0.00 H new ATOM 0 HD3 PRO A 36 10.704 10.117 4.134 1.00 0.00 H new ATOM 507 N GLY A 37 6.009 8.645 2.872 1.00 0.00 N ATOM 508 CA GLY A 37 5.058 7.559 2.488 1.00 0.00 C ATOM 509 C GLY A 37 5.695 6.194 2.751 1.00 0.00 C ATOM 510 O GLY A 37 6.504 6.035 3.648 1.00 0.00 O ATOM 0 H GLY A 37 5.795 9.117 3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.134 7.655 3.058 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.794 7.650 1.434 1.00 0.00 H new ATOM 514 N CYS A 38 5.335 5.203 1.980 1.00 0.00 N ATOM 515 CA CYS A 38 5.922 3.842 2.184 1.00 0.00 C ATOM 516 C CYS A 38 6.712 3.426 0.941 1.00 0.00 C ATOM 517 O CYS A 38 6.446 2.396 0.344 1.00 0.00 O ATOM 518 CB CYS A 38 4.738 2.897 2.388 1.00 0.00 C ATOM 519 SG CYS A 38 3.345 3.783 3.148 1.00 0.00 S ATOM 0 H CYS A 38 4.661 5.275 1.218 1.00 0.00 H new ATOM 0 HA CYS A 38 6.602 3.822 3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.431 2.476 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.036 2.062 3.022 1.00 0.00 H new ATOM 524 N SER A 39 7.675 4.220 0.547 1.00 0.00 N ATOM 525 CA SER A 39 8.494 3.888 -0.663 1.00 0.00 C ATOM 526 C SER A 39 9.262 2.577 -0.432 1.00 0.00 C ATOM 527 O SER A 39 9.948 2.419 0.564 1.00 0.00 O ATOM 528 CB SER A 39 9.476 5.062 -0.840 1.00 0.00 C ATOM 529 OG SER A 39 9.750 5.662 0.427 1.00 0.00 O ATOM 0 H SER A 39 7.932 5.090 1.013 1.00 0.00 H new ATOM 0 HA SER A 39 7.874 3.751 -1.549 1.00 0.00 H new ATOM 0 HB2 SER A 39 10.402 4.708 -1.292 1.00 0.00 H new ATOM 0 HB3 SER A 39 9.053 5.802 -1.519 1.00 0.00 H new ATOM 0 HG SER A 39 10.376 6.406 0.308 1.00 0.00 H new ATOM 535 N THR A 40 9.151 1.636 -1.332 1.00 0.00 N ATOM 536 CA THR A 40 9.873 0.341 -1.159 1.00 0.00 C ATOM 537 C THR A 40 10.744 0.040 -2.392 1.00 0.00 C ATOM 538 O THR A 40 11.084 -1.098 -2.657 1.00 0.00 O ATOM 539 CB THR A 40 8.758 -0.706 -0.979 1.00 0.00 C ATOM 540 OG1 THR A 40 9.318 -1.941 -0.561 1.00 0.00 O ATOM 541 CG2 THR A 40 8.000 -0.915 -2.294 1.00 0.00 C ATOM 0 H THR A 40 8.590 1.708 -2.181 1.00 0.00 H new ATOM 0 HA THR A 40 10.555 0.349 -0.309 1.00 0.00 H new ATOM 0 HB THR A 40 8.064 -0.342 -0.222 1.00 0.00 H new ATOM 0 HG1 THR A 40 10.125 -2.128 -1.085 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.216 -1.658 -2.148 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.552 0.027 -2.610 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.692 -1.263 -3.061 1.00 0.00 H new ATOM 549 N SER A 41 11.112 1.048 -3.145 1.00 0.00 N ATOM 550 CA SER A 41 11.961 0.813 -4.353 1.00 0.00 C ATOM 551 C SER A 41 13.409 0.514 -3.929 1.00 0.00 C ATOM 552 O SER A 41 14.321 1.276 -4.201 1.00 0.00 O ATOM 553 CB SER A 41 11.883 2.114 -5.169 1.00 0.00 C ATOM 554 OG SER A 41 10.832 2.942 -4.667 1.00 0.00 O ATOM 0 H SER A 41 10.861 2.022 -2.975 1.00 0.00 H new ATOM 0 HA SER A 41 11.620 -0.042 -4.937 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.833 2.645 -5.114 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.706 1.884 -6.220 1.00 0.00 H new ATOM 0 HG SER A 41 10.789 3.770 -5.190 1.00 0.00 H new ATOM 560 N SER A 42 13.625 -0.592 -3.261 1.00 0.00 N ATOM 561 CA SER A 42 15.004 -0.948 -2.816 1.00 0.00 C ATOM 562 C SER A 42 15.528 -2.126 -3.640 1.00 0.00 C ATOM 563 O SER A 42 14.814 -3.079 -3.898 1.00 0.00 O ATOM 564 CB SER A 42 14.852 -1.347 -1.351 1.00 0.00 C ATOM 565 OG SER A 42 16.029 -0.991 -0.630 1.00 0.00 O ATOM 0 H SER A 42 12.902 -1.264 -3.005 1.00 0.00 H new ATOM 0 HA SER A 42 15.710 -0.127 -2.944 1.00 0.00 H new ATOM 0 HB2 SER A 42 13.984 -0.850 -0.917 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.677 -2.420 -1.273 1.00 0.00 H new ATOM 0 HG SER A 42 15.927 -1.247 0.310 1.00 0.00 H new ATOM 571 N PHE A 43 16.770 -2.075 -4.052 1.00 0.00 N ATOM 572 CA PHE A 43 17.339 -3.196 -4.856 1.00 0.00 C ATOM 573 C PHE A 43 17.680 -4.367 -3.932 1.00 0.00 C ATOM 574 O PHE A 43 18.811 -4.532 -3.508 1.00 0.00 O ATOM 575 CB PHE A 43 18.599 -2.635 -5.534 1.00 0.00 C ATOM 576 CG PHE A 43 18.585 -2.988 -7.004 1.00 0.00 C ATOM 577 CD1 PHE A 43 17.487 -2.640 -7.802 1.00 0.00 C ATOM 578 CD2 PHE A 43 19.671 -3.667 -7.569 1.00 0.00 C ATOM 579 CE1 PHE A 43 17.474 -2.974 -9.162 1.00 0.00 C ATOM 580 CE2 PHE A 43 19.657 -3.999 -8.929 1.00 0.00 C ATOM 581 CZ PHE A 43 18.559 -3.652 -9.725 1.00 0.00 C ATOM 0 H PHE A 43 17.413 -1.305 -3.866 1.00 0.00 H new ATOM 0 HA PHE A 43 16.636 -3.569 -5.601 1.00 0.00 H new ATOM 0 HB2 PHE A 43 18.639 -1.553 -5.410 1.00 0.00 H new ATOM 0 HB3 PHE A 43 19.492 -3.044 -5.060 1.00 0.00 H new ATOM 0 HD1 PHE A 43 16.650 -2.114 -7.368 1.00 0.00 H new ATOM 0 HD2 PHE A 43 20.519 -3.935 -6.956 1.00 0.00 H new ATOM 0 HE1 PHE A 43 16.626 -2.708 -9.776 1.00 0.00 H new ATOM 0 HE2 PHE A 43 20.495 -4.524 -9.365 1.00 0.00 H new ATOM 0 HZ PHE A 43 18.550 -3.908 -10.774 1.00 0.00 H new ATOM 591 N PHE A 44 16.694 -5.165 -3.607 1.00 0.00 N ATOM 592 CA PHE A 44 16.917 -6.335 -2.706 1.00 0.00 C ATOM 593 C PHE A 44 17.862 -7.359 -3.362 1.00 0.00 C ATOM 594 O PHE A 44 18.258 -7.218 -4.505 1.00 0.00 O ATOM 595 CB PHE A 44 15.513 -6.932 -2.467 1.00 0.00 C ATOM 596 CG PHE A 44 15.106 -7.844 -3.609 1.00 0.00 C ATOM 597 CD1 PHE A 44 15.089 -7.369 -4.926 1.00 0.00 C ATOM 598 CD2 PHE A 44 14.739 -9.167 -3.341 1.00 0.00 C ATOM 599 CE1 PHE A 44 14.709 -8.217 -5.972 1.00 0.00 C ATOM 600 CE2 PHE A 44 14.357 -10.015 -4.386 1.00 0.00 C ATOM 601 CZ PHE A 44 14.343 -9.539 -5.703 1.00 0.00 C ATOM 0 H PHE A 44 15.734 -5.054 -3.932 1.00 0.00 H new ATOM 0 HA PHE A 44 17.394 -6.048 -1.769 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.506 -7.491 -1.531 1.00 0.00 H new ATOM 0 HB3 PHE A 44 14.785 -6.127 -2.363 1.00 0.00 H new ATOM 0 HD1 PHE A 44 15.369 -6.347 -5.135 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.751 -9.534 -2.325 1.00 0.00 H new ATOM 0 HE1 PHE A 44 14.698 -7.850 -6.988 1.00 0.00 H new ATOM 0 HE2 PHE A 44 14.073 -11.036 -4.177 1.00 0.00 H new ATOM 0 HZ PHE A 44 14.049 -10.193 -6.511 1.00 0.00 H new ATOM 611 N LYS A 45 18.225 -8.384 -2.639 1.00 0.00 N ATOM 612 CA LYS A 45 19.149 -9.415 -3.206 1.00 0.00 C ATOM 613 C LYS A 45 18.401 -10.728 -3.478 1.00 0.00 C ATOM 614 O LYS A 45 17.193 -10.799 -3.390 1.00 0.00 O ATOM 615 CB LYS A 45 20.226 -9.625 -2.125 1.00 0.00 C ATOM 616 CG LYS A 45 19.795 -10.758 -1.184 1.00 0.00 C ATOM 617 CD LYS A 45 20.883 -11.043 -0.148 1.00 0.00 C ATOM 618 CE LYS A 45 20.292 -11.870 1.002 1.00 0.00 C ATOM 619 NZ LYS A 45 19.500 -12.969 0.362 1.00 0.00 N ATOM 0 H LYS A 45 17.923 -8.554 -1.680 1.00 0.00 H new ATOM 0 HA LYS A 45 19.576 -9.097 -4.157 1.00 0.00 H new ATOM 0 HB2 LYS A 45 21.181 -9.869 -2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 45 20.373 -8.705 -1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 45 18.868 -10.486 -0.680 1.00 0.00 H new ATOM 0 HG3 LYS A 45 19.591 -11.659 -1.762 1.00 0.00 H new ATOM 0 HD2 LYS A 45 21.709 -11.583 -0.611 1.00 0.00 H new ATOM 0 HD3 LYS A 45 21.290 -10.107 0.235 1.00 0.00 H new ATOM 0 HE2 LYS A 45 21.081 -12.276 1.635 1.00 0.00 H new ATOM 0 HE3 LYS A 45 19.658 -11.253 1.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 19.447 -13.781 1.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 18.539 -12.629 0.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 19.963 -13.261 -0.522 1.00 0.00 H new ATOM 633 N ILE A 46 19.135 -11.770 -3.773 1.00 0.00 N ATOM 634 CA ILE A 46 18.515 -13.100 -4.023 1.00 0.00 C ATOM 635 C ILE A 46 18.474 -13.900 -2.707 1.00 0.00 C ATOM 636 O ILE A 46 19.518 -14.036 -2.084 1.00 0.00 O ATOM 637 CB ILE A 46 19.446 -13.775 -5.033 1.00 0.00 C ATOM 638 CG1 ILE A 46 19.593 -12.894 -6.279 1.00 0.00 C ATOM 639 CG2 ILE A 46 18.873 -15.133 -5.443 1.00 0.00 C ATOM 640 CD1 ILE A 46 20.851 -13.303 -7.045 1.00 0.00 C ATOM 641 OXT ILE A 46 17.408 -14.355 -2.342 1.00 0.00 O ATOM 0 H ILE A 46 20.152 -11.752 -3.852 1.00 0.00 H new ATOM 0 HA ILE A 46 17.492 -13.032 -4.394 1.00 0.00 H new ATOM 0 HB ILE A 46 20.422 -13.916 -4.570 1.00 0.00 H new ATOM 0 HG12 ILE A 46 18.715 -12.998 -6.917 1.00 0.00 H new ATOM 0 HG13 ILE A 46 19.655 -11.845 -5.991 1.00 0.00 H new ATOM 0 HG21 ILE A 46 19.541 -15.608 -6.162 1.00 0.00 H new ATOM 0 HG22 ILE A 46 18.777 -15.768 -4.562 1.00 0.00 H new ATOM 0 HG23 ILE A 46 17.892 -14.992 -5.897 1.00 0.00 H new ATOM 0 HD11 ILE A 46 20.957 -12.677 -7.931 1.00 0.00 H new ATOM 0 HD12 ILE A 46 21.724 -13.176 -6.405 1.00 0.00 H new ATOM 0 HD13 ILE A 46 20.770 -14.348 -7.346 1.00 0.00 H new TER 653 ILE A 46