USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=13 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 Set 1.1: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 41 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 20 ASN : amide:sc= -2.55! C(o=-2.9!,f=-7!) USER MOD Set 2.2: A 30 SER OG : rot 180:sc= -0.314 USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.149 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0797 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HYP OD1 : rot 75:sc= 0.0667 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.818 K(o=-0.82,f=-0.31) USER MOD Single : A 24 SER OG : rot 180:sc= 0.127 USER MOD Single : A 29 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.186 K(o=-0.19,f=-3.6!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 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 -11.918 2.777 -11.654 1.00 0.00 N ATOM 2 CA GLY A 1 -13.373 2.572 -11.396 1.00 0.00 C ATOM 3 C GLY A 1 -13.610 2.430 -9.891 1.00 0.00 C ATOM 4 O GLY A 1 -12.696 2.620 -9.112 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.783 3.647 -12.207 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.413 2.860 -10.749 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.542 1.966 -12.186 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.945 3.414 -11.787 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.723 1.680 -11.916 1.00 0.00 H new HETATM 10 N HYP A 2 -14.827 2.101 -9.528 1.00 0.00 N HETATM 11 CA HYP A 2 -15.169 1.931 -8.096 1.00 0.00 C HETATM 12 C HYP A 2 -14.509 0.658 -7.535 1.00 0.00 C HETATM 13 O HYP A 2 -15.147 -0.360 -7.349 1.00 0.00 O HETATM 14 CB HYP A 2 -16.690 1.807 -8.105 1.00 0.00 C HETATM 15 CG HYP A 2 -17.037 1.303 -9.468 1.00 0.00 C HETATM 16 CD HYP A 2 -15.988 1.862 -10.400 1.00 0.00 C HETATM 17 OD1 HYP A 2 -18.352 1.713 -9.853 1.00 0.00 O HETATM 0 HD23 HYP A 2 -16.326 2.783 -10.875 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -15.749 1.160 -11.199 1.00 0.00 H new HETATM 0 HG HYP A 2 -17.045 0.213 -9.497 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -18.552 1.371 -10.749 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -17.033 1.119 -7.332 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -17.164 2.769 -7.909 1.00 0.00 H new HETATM 0 HA HYP A 2 -14.820 2.751 -7.468 1.00 0.00 H new ATOM 25 N SER A 3 -13.235 0.710 -7.274 1.00 0.00 N ATOM 26 CA SER A 3 -12.522 -0.485 -6.730 1.00 0.00 C ATOM 27 C SER A 3 -12.351 -0.358 -5.213 1.00 0.00 C ATOM 28 O SER A 3 -11.949 0.676 -4.712 1.00 0.00 O ATOM 29 CB SER A 3 -11.156 -0.488 -7.426 1.00 0.00 C ATOM 30 OG SER A 3 -10.663 0.849 -7.531 1.00 0.00 O ATOM 0 H SER A 3 -12.649 1.533 -7.414 1.00 0.00 H new ATOM 0 HA SER A 3 -13.073 -1.408 -6.910 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.452 -1.102 -6.863 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.244 -0.932 -8.418 1.00 0.00 H new ATOM 0 HG SER A 3 -9.789 0.842 -7.975 1.00 0.00 H new ATOM 36 N PHE A 4 -12.644 -1.399 -4.480 1.00 0.00 N ATOM 37 CA PHE A 4 -12.484 -1.333 -2.993 1.00 0.00 C ATOM 38 C PHE A 4 -10.995 -1.472 -2.627 1.00 0.00 C ATOM 39 O PHE A 4 -10.149 -1.620 -3.491 1.00 0.00 O ATOM 40 CB PHE A 4 -13.326 -2.498 -2.434 1.00 0.00 C ATOM 41 CG PHE A 4 -12.488 -3.750 -2.297 1.00 0.00 C ATOM 42 CD1 PHE A 4 -12.021 -4.414 -3.436 1.00 0.00 C ATOM 43 CD2 PHE A 4 -12.179 -4.245 -1.023 1.00 0.00 C ATOM 44 CE1 PHE A 4 -11.248 -5.572 -3.303 1.00 0.00 C ATOM 45 CE2 PHE A 4 -11.406 -5.403 -0.893 1.00 0.00 C ATOM 46 CZ PHE A 4 -10.939 -6.066 -2.032 1.00 0.00 C ATOM 0 H PHE A 4 -12.986 -2.289 -4.842 1.00 0.00 H new ATOM 0 HA PHE A 4 -12.819 -0.384 -2.574 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.737 -2.222 -1.463 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -14.171 -2.691 -3.095 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -12.257 -4.032 -4.418 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.537 -3.733 -0.142 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -10.889 -6.085 -4.183 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -11.169 -5.786 0.089 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.340 -6.959 -1.930 1.00 0.00 H new ATOM 56 N CYS A 5 -10.664 -1.425 -1.362 1.00 0.00 N ATOM 57 CA CYS A 5 -9.229 -1.556 -0.966 1.00 0.00 C ATOM 58 C CYS A 5 -9.058 -2.582 0.161 1.00 0.00 C ATOM 59 O CYS A 5 -9.995 -2.922 0.862 1.00 0.00 O ATOM 60 CB CYS A 5 -8.807 -0.159 -0.506 1.00 0.00 C ATOM 61 SG CYS A 5 -9.329 0.120 1.209 1.00 0.00 S ATOM 0 H CYS A 5 -11.320 -1.302 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.614 -1.912 -1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.725 -0.053 -0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.250 0.595 -1.156 1.00 0.00 H new ATOM 66 N LYS A 6 -7.860 -3.080 0.322 1.00 0.00 N ATOM 67 CA LYS A 6 -7.573 -4.094 1.379 1.00 0.00 C ATOM 68 C LYS A 6 -7.257 -3.396 2.712 1.00 0.00 C ATOM 69 O LYS A 6 -7.155 -2.181 2.779 1.00 0.00 O ATOM 70 CB LYS A 6 -6.344 -4.854 0.853 1.00 0.00 C ATOM 71 CG LYS A 6 -6.363 -6.305 1.334 1.00 0.00 C ATOM 72 CD LYS A 6 -7.538 -7.044 0.686 1.00 0.00 C ATOM 73 CE LYS A 6 -7.019 -7.932 -0.452 1.00 0.00 C ATOM 74 NZ LYS A 6 -7.419 -9.319 -0.082 1.00 0.00 N ATOM 0 H LYS A 6 -7.053 -2.821 -0.246 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.417 -4.758 1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.331 -4.826 -0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.433 -4.364 1.195 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.425 -6.796 1.077 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.453 -6.338 2.420 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.054 -7.652 1.430 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.264 -6.328 0.301 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.453 -7.639 -1.408 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.937 -7.849 -0.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.096 -9.981 -0.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.986 -9.574 0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.454 -9.371 0.000 1.00 0.00 H new ATOM 88 N ALA A 7 -7.089 -4.154 3.768 1.00 0.00 N ATOM 89 CA ALA A 7 -6.783 -3.546 5.102 1.00 0.00 C ATOM 90 C ALA A 7 -5.317 -3.768 5.480 1.00 0.00 C ATOM 91 O ALA A 7 -4.532 -4.291 4.712 1.00 0.00 O ATOM 92 CB ALA A 7 -7.710 -4.267 6.090 1.00 0.00 C ATOM 0 H ALA A 7 -7.151 -5.172 3.764 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.941 -2.468 5.102 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.546 -3.876 7.094 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.748 -4.102 5.802 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.495 -5.336 6.077 1.00 0.00 H new ATOM 98 N ASP A 8 -4.954 -3.360 6.663 1.00 0.00 N ATOM 99 CA ASP A 8 -3.539 -3.522 7.127 1.00 0.00 C ATOM 100 C ASP A 8 -3.210 -5.003 7.384 1.00 0.00 C ATOM 101 O ASP A 8 -4.028 -5.877 7.151 1.00 0.00 O ATOM 102 CB ASP A 8 -3.440 -2.719 8.429 1.00 0.00 C ATOM 103 CG ASP A 8 -3.569 -1.226 8.130 1.00 0.00 C ATOM 104 OD1 ASP A 8 -2.819 -0.738 7.299 1.00 0.00 O ATOM 105 OD2 ASP A 8 -4.422 -0.596 8.727 1.00 0.00 O ATOM 0 H ASP A 8 -5.578 -2.917 7.337 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.831 -3.171 6.376 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.225 -3.030 9.119 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.487 -2.920 8.919 1.00 0.00 H new ATOM 110 N GLU A 9 -2.013 -5.277 7.857 1.00 0.00 N ATOM 111 CA GLU A 9 -1.564 -6.690 8.147 1.00 0.00 C ATOM 112 C GLU A 9 -1.402 -7.479 6.841 1.00 0.00 C ATOM 113 O GLU A 9 -0.340 -7.969 6.532 1.00 0.00 O ATOM 114 CB GLU A 9 -2.649 -7.341 9.024 1.00 0.00 C ATOM 115 CG GLU A 9 -3.113 -6.382 10.125 1.00 0.00 C ATOM 116 CD GLU A 9 -2.574 -6.844 11.479 1.00 0.00 C ATOM 117 OE1 GLU A 9 -1.447 -6.507 11.795 1.00 0.00 O ATOM 118 OE2 GLU A 9 -3.294 -7.532 12.184 1.00 0.00 O ATOM 0 H GLU A 9 -1.310 -4.567 8.060 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.600 -6.688 8.656 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.499 -7.628 8.405 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.259 -8.255 9.473 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.764 -5.372 9.910 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.202 -6.344 10.151 1.00 0.00 H new ATOM 125 N LYS A 10 -2.443 -7.593 6.076 1.00 0.00 N ATOM 126 CA LYS A 10 -2.368 -8.351 4.781 1.00 0.00 C ATOM 127 C LYS A 10 -1.594 -7.527 3.730 1.00 0.00 C ATOM 128 O LYS A 10 -2.093 -6.539 3.244 1.00 0.00 O ATOM 129 CB LYS A 10 -3.841 -8.573 4.371 1.00 0.00 C ATOM 130 CG LYS A 10 -4.593 -7.240 4.277 1.00 0.00 C ATOM 131 CD LYS A 10 -5.730 -7.211 5.307 1.00 0.00 C ATOM 132 CE LYS A 10 -6.841 -8.188 4.894 1.00 0.00 C ATOM 133 NZ LYS A 10 -7.152 -8.974 6.121 1.00 0.00 N ATOM 0 H LYS A 10 -3.358 -7.193 6.285 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.837 -9.298 4.870 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.881 -9.086 3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.331 -9.220 5.098 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.907 -6.412 4.455 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.996 -7.109 3.273 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.346 -7.479 6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.134 -6.202 5.386 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.721 -7.654 4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.511 -8.838 4.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.904 -9.662 5.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.299 -9.479 6.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.471 -8.331 6.874 1.00 0.00 H new HETATM 147 N HYP A 11 -0.376 -7.939 3.443 1.00 0.00 N HETATM 148 CA HYP A 11 0.472 -7.192 2.483 1.00 0.00 C HETATM 149 C HYP A 11 0.202 -7.626 1.039 1.00 0.00 C HETATM 150 O HYP A 11 -0.644 -8.461 0.780 1.00 0.00 O HETATM 151 CB HYP A 11 1.880 -7.591 2.889 1.00 0.00 C HETATM 152 CG HYP A 11 1.761 -8.940 3.540 1.00 0.00 C HETATM 153 CD HYP A 11 0.318 -9.121 3.962 1.00 0.00 C HETATM 154 OD1 HYP A 11 2.172 -9.979 2.645 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.229 -9.188 5.046 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.102 -10.039 3.550 1.00 0.00 H new HETATM 0 HG HYP A 11 2.415 -8.999 4.410 1.00 0.00 H new HETATM 0 HD1 HYP A 11 3.149 -9.982 2.574 1.00 0.00 H new HETATM 0 HB3 HYP A 11 2.538 -7.634 2.021 1.00 0.00 H new HETATM 0 HB2 HYP A 11 2.308 -6.863 3.578 1.00 0.00 H new HETATM 0 HA HYP A 11 0.289 -6.118 2.512 1.00 0.00 H new ATOM 162 N CYS A 12 0.936 -7.077 0.097 1.00 0.00 N ATOM 163 CA CYS A 12 0.738 -7.474 -1.339 1.00 0.00 C ATOM 164 C CYS A 12 1.843 -6.870 -2.219 1.00 0.00 C ATOM 165 O CYS A 12 2.807 -6.325 -1.717 1.00 0.00 O ATOM 166 CB CYS A 12 -0.658 -6.949 -1.724 1.00 0.00 C ATOM 167 SG CYS A 12 -0.593 -5.284 -2.457 1.00 0.00 S ATOM 0 H CYS A 12 1.659 -6.376 0.257 1.00 0.00 H new ATOM 0 HA CYS A 12 0.798 -8.553 -1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.120 -7.637 -2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.293 -6.929 -0.838 1.00 0.00 H new ATOM 172 N GLU A 13 1.717 -6.978 -3.519 1.00 0.00 N ATOM 173 CA GLU A 13 2.766 -6.414 -4.431 1.00 0.00 C ATOM 174 C GLU A 13 2.339 -5.029 -4.942 1.00 0.00 C ATOM 175 O GLU A 13 3.153 -4.132 -5.079 1.00 0.00 O ATOM 176 CB GLU A 13 2.925 -7.417 -5.595 1.00 0.00 C ATOM 177 CG GLU A 13 1.559 -7.895 -6.123 1.00 0.00 C ATOM 178 CD GLU A 13 1.227 -9.260 -5.522 1.00 0.00 C ATOM 179 OE1 GLU A 13 1.664 -10.252 -6.074 1.00 0.00 O ATOM 180 OE2 GLU A 13 0.547 -9.289 -4.511 1.00 0.00 O ATOM 0 H GLU A 13 0.934 -7.432 -3.990 1.00 0.00 H new ATOM 0 HA GLU A 13 3.715 -6.279 -3.912 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.485 -6.950 -6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.507 -8.276 -5.259 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.784 -7.174 -5.863 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.581 -7.961 -7.211 1.00 0.00 H new ATOM 187 N TYR A 14 1.073 -4.841 -5.215 1.00 0.00 N ATOM 188 CA TYR A 14 0.601 -3.509 -5.700 1.00 0.00 C ATOM 189 C TYR A 14 0.069 -2.702 -4.517 1.00 0.00 C ATOM 190 O TYR A 14 -1.032 -2.918 -4.056 1.00 0.00 O ATOM 191 CB TYR A 14 -0.519 -3.810 -6.701 1.00 0.00 C ATOM 192 CG TYR A 14 0.075 -3.960 -8.084 1.00 0.00 C ATOM 193 CD1 TYR A 14 0.660 -5.171 -8.465 1.00 0.00 C ATOM 194 CD2 TYR A 14 0.049 -2.883 -8.978 1.00 0.00 C ATOM 195 CE1 TYR A 14 1.217 -5.308 -9.742 1.00 0.00 C ATOM 196 CE2 TYR A 14 0.608 -3.020 -10.255 1.00 0.00 C ATOM 197 CZ TYR A 14 1.194 -4.233 -10.638 1.00 0.00 C ATOM 198 OH TYR A 14 1.751 -4.363 -11.895 1.00 0.00 O ATOM 0 H TYR A 14 0.347 -5.551 -5.123 1.00 0.00 H new ATOM 0 HA TYR A 14 1.396 -2.926 -6.164 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.042 -4.723 -6.416 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.255 -3.006 -6.694 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.682 -6.001 -7.774 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.402 -1.947 -8.683 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.665 -6.245 -10.036 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.587 -2.189 -10.945 1.00 0.00 H new ATOM 0 HH TYR A 14 1.647 -3.522 -12.387 1.00 0.00 H new ATOM 208 N HIS A 15 0.863 -1.782 -4.022 1.00 0.00 N ATOM 209 CA HIS A 15 0.445 -0.943 -2.846 1.00 0.00 C ATOM 210 C HIS A 15 -1.040 -0.551 -2.916 1.00 0.00 C ATOM 211 O HIS A 15 -1.718 -0.522 -1.909 1.00 0.00 O ATOM 212 CB HIS A 15 1.319 0.315 -2.907 1.00 0.00 C ATOM 213 CG HIS A 15 2.753 -0.028 -2.597 1.00 0.00 C ATOM 214 ND1 HIS A 15 3.808 0.742 -3.061 1.00 0.00 N ATOM 215 CD2 HIS A 15 3.326 -1.047 -1.875 1.00 0.00 C ATOM 216 CE1 HIS A 15 4.947 0.180 -2.616 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.709 -0.912 -1.888 1.00 0.00 N ATOM 0 H HIS A 15 1.793 -1.572 -4.384 1.00 0.00 H new ATOM 0 HA HIS A 15 0.571 -1.498 -1.916 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.252 0.765 -3.898 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.953 1.055 -2.195 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.783 -1.834 -1.373 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.934 0.566 -2.823 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.395 -1.518 -1.438 1.00 0.00 H new ATOM 225 N ALA A 16 -1.535 -0.237 -4.086 1.00 0.00 N ATOM 226 CA ALA A 16 -2.970 0.172 -4.225 1.00 0.00 C ATOM 227 C ALA A 16 -3.929 -0.886 -3.660 1.00 0.00 C ATOM 228 O ALA A 16 -5.036 -0.563 -3.264 1.00 0.00 O ATOM 229 CB ALA A 16 -3.191 0.345 -5.727 1.00 0.00 C ATOM 0 H ALA A 16 -1.005 -0.246 -4.958 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.173 1.084 -3.664 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.223 0.645 -5.911 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.517 1.112 -6.108 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.992 -0.599 -6.235 1.00 0.00 H new ATOM 235 N ASP A 17 -3.528 -2.138 -3.611 1.00 0.00 N ATOM 236 CA ASP A 17 -4.436 -3.187 -3.054 1.00 0.00 C ATOM 237 C ASP A 17 -4.968 -2.731 -1.691 1.00 0.00 C ATOM 238 O ASP A 17 -6.134 -2.860 -1.397 1.00 0.00 O ATOM 239 CB ASP A 17 -3.573 -4.440 -2.897 1.00 0.00 C ATOM 240 CG ASP A 17 -4.431 -5.601 -2.392 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.373 -5.959 -3.074 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.128 -6.119 -1.335 1.00 0.00 O ATOM 0 H ASP A 17 -2.619 -2.473 -3.930 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.294 -3.374 -3.699 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.118 -4.701 -3.852 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.759 -4.247 -2.198 1.00 0.00 H new ATOM 247 N CYS A 18 -4.119 -2.172 -0.873 1.00 0.00 N ATOM 248 CA CYS A 18 -4.567 -1.678 0.466 1.00 0.00 C ATOM 249 C CYS A 18 -4.909 -0.189 0.376 1.00 0.00 C ATOM 250 O CYS A 18 -4.355 0.529 -0.429 1.00 0.00 O ATOM 251 CB CYS A 18 -3.370 -1.883 1.400 1.00 0.00 C ATOM 252 SG CYS A 18 -3.466 -3.514 2.172 1.00 0.00 S ATOM 0 H CYS A 18 -3.128 -2.034 -1.073 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.453 -2.204 0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.440 -1.790 0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.359 -1.108 2.167 1.00 0.00 H new ATOM 257 N CYS A 19 -5.797 0.291 1.213 1.00 0.00 N ATOM 258 CA CYS A 19 -6.152 1.752 1.177 1.00 0.00 C ATOM 259 C CYS A 19 -4.912 2.638 1.411 1.00 0.00 C ATOM 260 O CYS A 19 -4.977 3.843 1.265 1.00 0.00 O ATOM 261 CB CYS A 19 -7.175 1.957 2.299 1.00 0.00 C ATOM 262 SG CYS A 19 -8.834 2.046 1.578 1.00 0.00 S ATOM 0 H CYS A 19 -6.290 -0.259 1.917 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.552 2.034 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.119 1.136 3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.954 2.873 2.847 1.00 0.00 H new ATOM 267 N ASN A 20 -3.786 2.062 1.775 1.00 0.00 N ATOM 268 CA ASN A 20 -2.560 2.882 2.015 1.00 0.00 C ATOM 269 C ASN A 20 -1.349 2.245 1.318 1.00 0.00 C ATOM 270 O ASN A 20 -0.903 2.711 0.287 1.00 0.00 O ATOM 271 CB ASN A 20 -2.359 2.890 3.537 1.00 0.00 C ATOM 272 CG ASN A 20 -3.630 3.369 4.235 1.00 0.00 C ATOM 273 OD1 ASN A 20 -3.733 4.516 4.618 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.604 2.528 4.435 1.00 0.00 N ATOM 0 H ASN A 20 -3.668 1.059 1.915 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.664 3.892 1.618 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.101 1.889 3.882 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.525 3.542 3.797 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.452 2.834 4.913 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.519 1.564 4.114 1.00 0.00 H new ATOM 281 N CYS A 21 -0.811 1.186 1.876 1.00 0.00 N ATOM 282 CA CYS A 21 0.378 0.517 1.247 1.00 0.00 C ATOM 283 C CYS A 21 0.472 -0.949 1.692 1.00 0.00 C ATOM 284 O CYS A 21 0.199 -1.275 2.829 1.00 0.00 O ATOM 285 CB CYS A 21 1.601 1.295 1.754 1.00 0.00 C ATOM 286 SG CYS A 21 1.995 2.639 0.606 1.00 0.00 S ATOM 0 H CYS A 21 -1.142 0.755 2.739 1.00 0.00 H new ATOM 0 HA CYS A 21 0.309 0.520 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.400 1.699 2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.455 0.625 1.850 1.00 0.00 H new ATOM 291 N CYS A 22 0.869 -1.833 0.812 1.00 0.00 N ATOM 292 CA CYS A 22 0.993 -3.276 1.200 1.00 0.00 C ATOM 293 C CYS A 22 2.452 -3.732 1.035 1.00 0.00 C ATOM 294 O CYS A 22 2.841 -4.273 0.026 1.00 0.00 O ATOM 295 CB CYS A 22 0.037 -4.046 0.262 1.00 0.00 C ATOM 296 SG CYS A 22 0.751 -4.207 -1.396 1.00 0.00 S ATOM 0 H CYS A 22 1.112 -1.622 -0.156 1.00 0.00 H new ATOM 0 HA CYS A 22 0.728 -3.455 2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.165 -5.035 0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.918 -3.525 0.202 1.00 0.00 H new ATOM 301 N LEU A 23 3.271 -3.517 2.030 1.00 0.00 N ATOM 302 CA LEU A 23 4.702 -3.930 1.898 1.00 0.00 C ATOM 303 C LEU A 23 4.815 -5.435 2.064 1.00 0.00 C ATOM 304 O LEU A 23 4.045 -6.031 2.782 1.00 0.00 O ATOM 305 CB LEU A 23 5.448 -3.202 3.025 1.00 0.00 C ATOM 306 CG LEU A 23 5.691 -1.742 2.624 1.00 0.00 C ATOM 307 CD1 LEU A 23 4.521 -0.877 3.100 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.984 -1.245 3.268 1.00 0.00 C ATOM 0 H LEU A 23 3.018 -3.080 2.916 1.00 0.00 H new ATOM 0 HA LEU A 23 5.117 -3.678 0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.866 -3.244 3.946 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.398 -3.697 3.225 1.00 0.00 H new ATOM 0 HG LEU A 23 5.774 -1.675 1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.695 0.160 2.814 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.597 -1.230 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.436 -0.945 4.185 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.157 -0.207 2.983 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.900 -1.314 4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.819 -1.858 2.929 1.00 0.00 H new ATOM 320 N SER A 24 5.758 -6.048 1.388 1.00 0.00 N ATOM 321 CA SER A 24 5.932 -7.535 1.470 1.00 0.00 C ATOM 322 C SER A 24 5.748 -8.040 2.901 1.00 0.00 C ATOM 323 O SER A 24 5.146 -9.074 3.128 1.00 0.00 O ATOM 324 CB SER A 24 7.362 -7.803 0.981 1.00 0.00 C ATOM 325 OG SER A 24 7.739 -6.812 0.020 1.00 0.00 O ATOM 0 H SER A 24 6.423 -5.576 0.775 1.00 0.00 H new ATOM 0 HA SER A 24 5.188 -8.056 0.868 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.053 -7.787 1.824 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.424 -8.796 0.536 1.00 0.00 H new ATOM 0 HG SER A 24 8.653 -6.986 -0.288 1.00 0.00 H new ATOM 331 N GLY A 25 6.252 -7.318 3.861 1.00 0.00 N ATOM 332 CA GLY A 25 6.108 -7.744 5.283 1.00 0.00 C ATOM 333 C GLY A 25 4.635 -7.688 5.707 1.00 0.00 C ATOM 334 O GLY A 25 4.109 -8.648 6.232 1.00 0.00 O ATOM 0 H GLY A 25 6.761 -6.445 3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.491 -8.757 5.407 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.704 -7.096 5.926 1.00 0.00 H new ATOM 338 N ILE A 26 3.969 -6.575 5.484 1.00 0.00 N ATOM 339 CA ILE A 26 2.532 -6.453 5.889 1.00 0.00 C ATOM 340 C ILE A 26 1.929 -5.142 5.338 1.00 0.00 C ATOM 341 O ILE A 26 2.642 -4.223 4.977 1.00 0.00 O ATOM 342 CB ILE A 26 2.580 -6.436 7.438 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.035 -7.754 7.991 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.750 -5.284 8.015 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.678 -8.041 9.348 1.00 0.00 C ATOM 0 H ILE A 26 4.362 -5.746 5.038 1.00 0.00 H new ATOM 0 HA ILE A 26 1.910 -7.260 5.503 1.00 0.00 H new ATOM 0 HB ILE A 26 3.621 -6.300 7.731 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.951 -7.697 8.095 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.247 -8.567 7.297 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.807 -5.304 9.103 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.141 -4.335 7.648 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.711 -5.393 7.704 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.290 -8.980 9.743 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.759 -8.116 9.230 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.444 -7.232 10.040 1.00 0.00 H new ATOM 357 N CYS A 27 0.619 -5.036 5.291 1.00 0.00 N ATOM 358 CA CYS A 27 0.000 -3.761 4.795 1.00 0.00 C ATOM 359 C CYS A 27 -0.013 -2.734 5.927 1.00 0.00 C ATOM 360 O CYS A 27 -0.292 -3.067 7.064 1.00 0.00 O ATOM 361 CB CYS A 27 -1.431 -4.098 4.373 1.00 0.00 C ATOM 362 SG CYS A 27 -1.542 -3.980 2.568 1.00 0.00 S ATOM 0 H CYS A 27 -0.039 -5.764 5.570 1.00 0.00 H new ATOM 0 HA CYS A 27 0.560 -3.343 3.958 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.697 -5.102 4.704 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.136 -3.411 4.841 1.00 0.00 H new ATOM 367 N ALA A 28 0.293 -1.496 5.631 1.00 0.00 N ATOM 368 CA ALA A 28 0.307 -0.452 6.697 1.00 0.00 C ATOM 369 C ALA A 28 -0.420 0.815 6.219 1.00 0.00 C ATOM 370 O ALA A 28 -0.576 1.021 5.029 1.00 0.00 O ATOM 371 CB ALA A 28 1.793 -0.161 6.934 1.00 0.00 C ATOM 0 H ALA A 28 0.534 -1.164 4.697 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.201 -0.780 7.604 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.896 0.600 7.707 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.296 -1.074 7.254 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.245 0.198 6.009 1.00 0.00 H new HETATM 377 N HYP A 29 -0.838 1.622 7.166 1.00 0.00 N HETATM 378 CA HYP A 29 -1.546 2.884 6.842 1.00 0.00 C HETATM 379 C HYP A 29 -0.586 3.906 6.218 1.00 0.00 C HETATM 380 O HYP A 29 0.622 3.795 6.325 1.00 0.00 O HETATM 381 CB HYP A 29 -2.061 3.361 8.200 1.00 0.00 C HETATM 382 CG HYP A 29 -1.132 2.748 9.205 1.00 0.00 C HETATM 383 CD HYP A 29 -0.694 1.435 8.615 1.00 0.00 C HETATM 384 OD1 HYP A 29 -1.774 2.541 10.470 1.00 0.00 O HETATM 0 HD23 HYP A 29 -1.312 0.612 8.973 1.00 0.00 H new HETATM 0 HD22 HYP A 29 0.336 1.201 8.885 1.00 0.00 H new HETATM 0 HG HYP A 29 -0.288 3.409 9.401 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -1.138 2.139 11.098 1.00 0.00 H new HETATM 0 HB3 HYP A 29 -2.051 4.449 8.266 1.00 0.00 H new HETATM 0 HB2 HYP A 29 -3.090 3.041 8.367 1.00 0.00 H new HETATM 0 HA HYP A 29 -2.345 2.752 6.112 1.00 0.00 H new ATOM 392 N SER A 30 -1.116 4.902 5.560 1.00 0.00 N ATOM 393 CA SER A 30 -0.238 5.925 4.918 1.00 0.00 C ATOM 394 C SER A 30 0.345 6.898 5.955 1.00 0.00 C ATOM 395 O SER A 30 1.087 7.794 5.606 1.00 0.00 O ATOM 396 CB SER A 30 -1.130 6.660 3.920 1.00 0.00 C ATOM 397 OG SER A 30 -1.514 5.755 2.890 1.00 0.00 O ATOM 0 H SER A 30 -2.118 5.052 5.439 1.00 0.00 H new ATOM 0 HA SER A 30 0.619 5.461 4.430 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.013 7.055 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.598 7.511 3.495 1.00 0.00 H new ATOM 0 HG SER A 30 -2.089 6.218 2.245 1.00 0.00 H new ATOM 403 N THR A 31 0.037 6.743 7.221 1.00 0.00 N ATOM 404 CA THR A 31 0.605 7.677 8.243 1.00 0.00 C ATOM 405 C THR A 31 2.056 7.271 8.577 1.00 0.00 C ATOM 406 O THR A 31 2.430 7.102 9.723 1.00 0.00 O ATOM 407 CB THR A 31 -0.330 7.547 9.461 1.00 0.00 C ATOM 408 OG1 THR A 31 -0.148 8.663 10.321 1.00 0.00 O ATOM 409 CG2 THR A 31 -0.041 6.252 10.228 1.00 0.00 C ATOM 0 H THR A 31 -0.578 6.016 7.588 1.00 0.00 H new ATOM 0 HA THR A 31 0.654 8.710 7.899 1.00 0.00 H new ATOM 0 HB THR A 31 -1.361 7.519 9.109 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.744 8.580 11.095 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.712 6.179 11.084 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.198 5.397 9.570 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.992 6.258 10.576 1.00 0.00 H new ATOM 417 N ASN A 32 2.883 7.114 7.578 1.00 0.00 N ATOM 418 CA ASN A 32 4.296 6.727 7.837 1.00 0.00 C ATOM 419 C ASN A 32 5.178 7.974 7.896 1.00 0.00 C ATOM 420 O ASN A 32 4.723 9.081 7.680 1.00 0.00 O ATOM 421 CB ASN A 32 4.688 5.821 6.669 1.00 0.00 C ATOM 422 CG ASN A 32 4.493 4.357 7.080 1.00 0.00 C ATOM 423 OD1 ASN A 32 5.370 3.761 7.667 1.00 0.00 O ATOM 424 ND2 ASN A 32 3.374 3.752 6.810 1.00 0.00 N ATOM 0 H ASN A 32 2.639 7.237 6.595 1.00 0.00 H new ATOM 0 HA ASN A 32 4.419 6.214 8.791 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.079 6.050 5.795 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.726 5.997 6.389 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.238 2.781 7.092 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.632 4.248 6.316 1.00 0.00 H new ATOM 431 N TRP A 33 6.431 7.807 8.202 1.00 0.00 N ATOM 432 CA TRP A 33 7.343 8.986 8.294 1.00 0.00 C ATOM 433 C TRP A 33 8.725 8.631 7.729 1.00 0.00 C ATOM 434 O TRP A 33 9.131 9.156 6.713 1.00 0.00 O ATOM 435 CB TRP A 33 7.415 9.375 9.792 1.00 0.00 C ATOM 436 CG TRP A 33 7.416 8.165 10.691 1.00 0.00 C ATOM 437 CD1 TRP A 33 6.428 7.238 10.771 1.00 0.00 C ATOM 438 CD2 TRP A 33 8.428 7.763 11.656 1.00 0.00 C ATOM 439 NE1 TRP A 33 6.794 6.274 11.690 1.00 0.00 N ATOM 440 CE2 TRP A 33 8.010 6.561 12.273 1.00 0.00 C ATOM 441 CE3 TRP A 33 9.659 8.316 12.052 1.00 0.00 C ATOM 442 CZ2 TRP A 33 8.787 5.930 13.240 1.00 0.00 C ATOM 443 CZ3 TRP A 33 10.443 7.680 13.028 1.00 0.00 C ATOM 444 CH2 TRP A 33 10.008 6.490 13.618 1.00 0.00 C ATOM 0 H TRP A 33 6.868 6.905 8.393 1.00 0.00 H new ATOM 0 HA TRP A 33 6.975 9.828 7.707 1.00 0.00 H new ATOM 0 HB2 TRP A 33 8.317 9.961 9.971 1.00 0.00 H new ATOM 0 HB3 TRP A 33 6.566 10.012 10.042 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.506 7.252 10.208 1.00 0.00 H new ATOM 0 HE1 TRP A 33 6.233 5.451 11.910 1.00 0.00 H new ATOM 0 HE3 TRP A 33 10.003 9.236 11.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 8.447 5.012 13.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 11.387 8.113 13.324 1.00 0.00 H new ATOM 0 HH2 TRP A 33 10.617 6.004 14.366 1.00 0.00 H new ATOM 455 N ILE A 34 9.436 7.727 8.351 1.00 0.00 N ATOM 456 CA ILE A 34 10.777 7.332 7.812 1.00 0.00 C ATOM 457 C ILE A 34 10.642 6.051 6.974 1.00 0.00 C ATOM 458 O ILE A 34 11.596 5.325 6.776 1.00 0.00 O ATOM 459 CB ILE A 34 11.671 7.083 9.037 1.00 0.00 C ATOM 460 CG1 ILE A 34 11.031 6.036 9.959 1.00 0.00 C ATOM 461 CG2 ILE A 34 11.865 8.389 9.812 1.00 0.00 C ATOM 462 CD1 ILE A 34 12.123 5.324 10.756 1.00 0.00 C ATOM 0 H ILE A 34 9.151 7.246 9.204 1.00 0.00 H new ATOM 0 HA ILE A 34 11.200 8.103 7.168 1.00 0.00 H new ATOM 0 HB ILE A 34 12.637 6.714 8.694 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.325 6.516 10.637 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.466 5.314 9.370 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.499 8.207 10.679 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.338 9.129 9.166 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.896 8.763 10.143 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.669 4.580 11.411 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.812 4.831 10.070 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.668 6.052 11.357 1.00 0.00 H new ATOM 474 N LEU A 35 9.457 5.771 6.486 1.00 0.00 N ATOM 475 CA LEU A 35 9.243 4.537 5.669 1.00 0.00 C ATOM 476 C LEU A 35 8.746 4.897 4.259 1.00 0.00 C ATOM 477 O LEU A 35 7.645 4.546 3.876 1.00 0.00 O ATOM 478 CB LEU A 35 8.177 3.753 6.441 1.00 0.00 C ATOM 479 CG LEU A 35 8.839 2.640 7.261 1.00 0.00 C ATOM 480 CD1 LEU A 35 9.533 3.244 8.483 1.00 0.00 C ATOM 481 CD2 LEU A 35 7.773 1.648 7.727 1.00 0.00 C ATOM 0 H LEU A 35 8.626 6.347 6.620 1.00 0.00 H new ATOM 0 HA LEU A 35 10.160 3.964 5.529 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.626 4.424 7.100 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.454 3.324 5.747 1.00 0.00 H new ATOM 0 HG LEU A 35 9.574 2.126 6.642 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.003 2.450 9.064 1.00 0.00 H new ATOM 0 HD12 LEU A 35 10.294 3.953 8.156 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.798 3.760 9.101 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.243 0.856 8.310 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.039 2.166 8.344 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.276 1.214 6.859 1.00 0.00 H new ATOM 493 N PRO A 36 9.581 5.593 3.525 1.00 0.00 N ATOM 494 CA PRO A 36 9.224 6.003 2.142 1.00 0.00 C ATOM 495 C PRO A 36 9.341 4.808 1.172 1.00 0.00 C ATOM 496 O PRO A 36 10.124 4.826 0.236 1.00 0.00 O ATOM 497 CB PRO A 36 10.262 7.076 1.813 1.00 0.00 C ATOM 498 CG PRO A 36 11.438 6.770 2.690 1.00 0.00 C ATOM 499 CD PRO A 36 10.918 6.054 3.909 1.00 0.00 C ATOM 0 HA PRO A 36 8.199 6.362 2.052 1.00 0.00 H new ATOM 0 HB2 PRO A 36 10.539 7.046 0.759 1.00 0.00 H new ATOM 0 HB3 PRO A 36 9.872 8.074 2.012 1.00 0.00 H new ATOM 0 HG2 PRO A 36 12.161 6.150 2.160 1.00 0.00 H new ATOM 0 HG3 PRO A 36 11.953 7.687 2.975 1.00 0.00 H new ATOM 0 HD2 PRO A 36 11.562 5.218 4.183 1.00 0.00 H new ATOM 0 HD3 PRO A 36 10.875 6.719 4.771 1.00 0.00 H new ATOM 507 N GLY A 37 8.577 3.771 1.387 1.00 0.00 N ATOM 508 CA GLY A 37 8.655 2.581 0.483 1.00 0.00 C ATOM 509 C GLY A 37 7.420 2.517 -0.425 1.00 0.00 C ATOM 510 O GLY A 37 7.026 1.456 -0.862 1.00 0.00 O ATOM 0 H GLY A 37 7.902 3.694 2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.558 2.636 -0.124 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.725 1.669 1.077 1.00 0.00 H new ATOM 514 N CYS A 38 6.812 3.642 -0.723 1.00 0.00 N ATOM 515 CA CYS A 38 5.604 3.633 -1.611 1.00 0.00 C ATOM 516 C CYS A 38 5.719 4.736 -2.669 1.00 0.00 C ATOM 517 O CYS A 38 4.740 5.378 -3.010 1.00 0.00 O ATOM 518 CB CYS A 38 4.420 3.909 -0.681 1.00 0.00 C ATOM 519 SG CYS A 38 3.963 2.396 0.203 1.00 0.00 S ATOM 0 H CYS A 38 7.099 4.563 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 38 5.492 2.688 -2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.681 4.692 0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.570 4.274 -1.258 1.00 0.00 H new ATOM 524 N SER A 39 6.900 4.965 -3.184 1.00 0.00 N ATOM 525 CA SER A 39 7.078 6.033 -4.214 1.00 0.00 C ATOM 526 C SER A 39 7.608 5.430 -5.522 1.00 0.00 C ATOM 527 O SER A 39 8.771 5.089 -5.626 1.00 0.00 O ATOM 528 CB SER A 39 8.107 7.012 -3.629 1.00 0.00 C ATOM 529 OG SER A 39 8.095 6.953 -2.203 1.00 0.00 O ATOM 0 H SER A 39 7.750 4.458 -2.936 1.00 0.00 H new ATOM 0 HA SER A 39 6.134 6.528 -4.443 1.00 0.00 H new ATOM 0 HB2 SER A 39 9.102 6.769 -4.001 1.00 0.00 H new ATOM 0 HB3 SER A 39 7.882 8.026 -3.959 1.00 0.00 H new ATOM 0 HG SER A 39 8.757 7.581 -1.844 1.00 0.00 H new ATOM 535 N THR A 40 6.770 5.306 -6.514 1.00 0.00 N ATOM 536 CA THR A 40 7.224 4.733 -7.820 1.00 0.00 C ATOM 537 C THR A 40 6.844 5.677 -8.971 1.00 0.00 C ATOM 538 O THR A 40 7.673 6.049 -9.784 1.00 0.00 O ATOM 539 CB THR A 40 6.491 3.387 -7.949 1.00 0.00 C ATOM 540 OG1 THR A 40 5.127 3.538 -7.565 1.00 0.00 O ATOM 541 CG2 THR A 40 7.163 2.353 -7.043 1.00 0.00 C ATOM 0 H THR A 40 5.787 5.577 -6.480 1.00 0.00 H new ATOM 0 HA THR A 40 8.306 4.604 -7.862 1.00 0.00 H new ATOM 0 HB THR A 40 6.536 3.052 -8.985 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.666 2.678 -7.651 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.645 1.398 -7.133 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.204 2.230 -7.341 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.120 2.693 -6.008 1.00 0.00 H new ATOM 549 N SER A 41 5.595 6.064 -9.048 1.00 0.00 N ATOM 550 CA SER A 41 5.155 6.982 -10.145 1.00 0.00 C ATOM 551 C SER A 41 5.562 8.430 -9.829 1.00 0.00 C ATOM 552 O SER A 41 4.865 9.144 -9.125 1.00 0.00 O ATOM 553 CB SER A 41 3.628 6.840 -10.189 1.00 0.00 C ATOM 554 OG SER A 41 3.281 5.457 -10.235 1.00 0.00 O ATOM 0 H SER A 41 4.860 5.784 -8.398 1.00 0.00 H new ATOM 0 HA SER A 41 5.614 6.734 -11.102 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.183 7.309 -9.311 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.229 7.355 -11.063 1.00 0.00 H new ATOM 0 HG SER A 41 2.306 5.365 -10.261 1.00 0.00 H new ATOM 560 N SER A 42 6.685 8.864 -10.337 1.00 0.00 N ATOM 561 CA SER A 42 7.141 10.263 -10.070 1.00 0.00 C ATOM 562 C SER A 42 7.548 10.949 -11.383 1.00 0.00 C ATOM 563 O SER A 42 7.022 11.990 -11.739 1.00 0.00 O ATOM 564 CB SER A 42 8.343 10.127 -9.130 1.00 0.00 C ATOM 565 OG SER A 42 8.312 11.182 -8.175 1.00 0.00 O ATOM 0 H SER A 42 7.308 8.311 -10.926 1.00 0.00 H new ATOM 0 HA SER A 42 6.354 10.873 -9.627 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.317 9.162 -8.624 1.00 0.00 H new ATOM 0 HB3 SER A 42 9.271 10.163 -9.700 1.00 0.00 H new ATOM 0 HG SER A 42 9.078 11.098 -7.570 1.00 0.00 H new ATOM 571 N PHE A 43 8.477 10.371 -12.107 1.00 0.00 N ATOM 572 CA PHE A 43 8.922 10.981 -13.404 1.00 0.00 C ATOM 573 C PHE A 43 8.860 9.940 -14.531 1.00 0.00 C ATOM 574 O PHE A 43 9.630 9.984 -15.472 1.00 0.00 O ATOM 575 CB PHE A 43 10.374 11.447 -13.173 1.00 0.00 C ATOM 576 CG PHE A 43 11.162 10.394 -12.412 1.00 0.00 C ATOM 577 CD1 PHE A 43 11.553 9.214 -13.051 1.00 0.00 C ATOM 578 CD2 PHE A 43 11.490 10.608 -11.067 1.00 0.00 C ATOM 579 CE1 PHE A 43 12.280 8.243 -12.348 1.00 0.00 C ATOM 580 CE2 PHE A 43 12.217 9.642 -10.357 1.00 0.00 C ATOM 581 CZ PHE A 43 12.613 8.454 -10.997 1.00 0.00 C ATOM 0 H PHE A 43 8.948 9.502 -11.856 1.00 0.00 H new ATOM 0 HA PHE A 43 8.281 11.811 -13.701 1.00 0.00 H new ATOM 0 HB2 PHE A 43 10.854 11.646 -14.131 1.00 0.00 H new ATOM 0 HB3 PHE A 43 10.376 12.383 -12.615 1.00 0.00 H new ATOM 0 HD1 PHE A 43 11.295 9.050 -14.087 1.00 0.00 H new ATOM 0 HD2 PHE A 43 11.182 11.519 -10.576 1.00 0.00 H new ATOM 0 HE1 PHE A 43 12.585 7.333 -12.843 1.00 0.00 H new ATOM 0 HE2 PHE A 43 12.472 9.810 -9.321 1.00 0.00 H new ATOM 0 HZ PHE A 43 13.171 7.706 -10.453 1.00 0.00 H new ATOM 591 N PHE A 44 7.938 9.012 -14.451 1.00 0.00 N ATOM 592 CA PHE A 44 7.815 7.978 -15.521 1.00 0.00 C ATOM 593 C PHE A 44 6.839 8.467 -16.593 1.00 0.00 C ATOM 594 O PHE A 44 5.750 8.925 -16.285 1.00 0.00 O ATOM 595 CB PHE A 44 7.265 6.730 -14.821 1.00 0.00 C ATOM 596 CG PHE A 44 8.081 5.523 -15.216 1.00 0.00 C ATOM 597 CD1 PHE A 44 7.973 4.995 -16.507 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.942 4.930 -14.286 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.727 3.874 -16.868 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.697 3.808 -14.647 1.00 0.00 C ATOM 601 CZ PHE A 44 9.588 3.279 -15.937 1.00 0.00 C ATOM 0 H PHE A 44 7.265 8.927 -13.689 1.00 0.00 H new ATOM 0 HA PHE A 44 8.766 7.772 -16.013 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.297 6.864 -13.740 1.00 0.00 H new ATOM 0 HB3 PHE A 44 6.220 6.579 -15.093 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.308 5.453 -17.224 1.00 0.00 H new ATOM 0 HD2 PHE A 44 9.024 5.338 -13.289 1.00 0.00 H new ATOM 0 HE1 PHE A 44 8.645 3.467 -17.865 1.00 0.00 H new ATOM 0 HE2 PHE A 44 10.363 3.351 -13.930 1.00 0.00 H new ATOM 0 HZ PHE A 44 10.168 2.411 -16.215 1.00 0.00 H new ATOM 611 N LYS A 45 7.214 8.382 -17.844 1.00 0.00 N ATOM 612 CA LYS A 45 6.303 8.848 -18.939 1.00 0.00 C ATOM 613 C LYS A 45 5.873 7.669 -19.826 1.00 0.00 C ATOM 614 O LYS A 45 5.850 6.530 -19.393 1.00 0.00 O ATOM 615 CB LYS A 45 7.129 9.867 -19.737 1.00 0.00 C ATOM 616 CG LYS A 45 6.233 11.036 -20.170 1.00 0.00 C ATOM 617 CD LYS A 45 5.833 11.861 -18.937 1.00 0.00 C ATOM 618 CE LYS A 45 6.833 13.009 -18.729 1.00 0.00 C ATOM 619 NZ LYS A 45 6.321 13.780 -17.557 1.00 0.00 N ATOM 0 H LYS A 45 8.111 8.010 -18.157 1.00 0.00 H new ATOM 0 HA LYS A 45 5.384 9.288 -18.550 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.955 10.236 -19.129 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.567 9.388 -20.613 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.760 11.666 -20.886 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.342 10.658 -20.672 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.828 12.262 -19.067 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.810 11.223 -18.054 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.836 12.626 -18.538 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.896 13.640 -19.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.958 14.578 -17.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.369 14.141 -17.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.279 13.159 -16.724 1.00 0.00 H new ATOM 633 N ILE A 46 5.523 7.939 -21.059 1.00 0.00 N ATOM 634 CA ILE A 46 5.081 6.861 -21.988 1.00 0.00 C ATOM 635 C ILE A 46 5.984 6.830 -23.237 1.00 0.00 C ATOM 636 O ILE A 46 6.714 7.783 -23.453 1.00 0.00 O ATOM 637 CB ILE A 46 3.641 7.250 -22.362 1.00 0.00 C ATOM 638 CG1 ILE A 46 2.763 7.293 -21.102 1.00 0.00 C ATOM 639 CG2 ILE A 46 3.060 6.231 -23.345 1.00 0.00 C ATOM 640 CD1 ILE A 46 2.653 5.893 -20.488 1.00 0.00 C ATOM 641 OXT ILE A 46 5.927 5.852 -23.960 1.00 0.00 O ATOM 0 H ILE A 46 5.526 8.875 -21.464 1.00 0.00 H new ATOM 0 HA ILE A 46 5.137 5.868 -21.542 1.00 0.00 H new ATOM 0 HB ILE A 46 3.657 8.235 -22.828 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.190 7.985 -20.376 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.771 7.667 -21.354 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.040 6.515 -23.604 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.670 6.208 -24.248 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.055 5.243 -22.885 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.029 5.935 -19.596 1.00 0.00 H new ATOM 0 HD12 ILE A 46 2.206 5.212 -21.212 1.00 0.00 H new ATOM 0 HD13 ILE A 46 3.647 5.535 -20.219 1.00 0.00 H new TER 653 ILE A 46