USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=18 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= 0.0164 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -43:sc= -0.234! USER MOD Single : A 6 LYS NZ :NH3+ -99:sc= 0 (180deg=-0.507) USER MOD Single : A 10 LYS NZ :NH3+ -156:sc= -0.116 (180deg=-0.293) 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 HE2:sc= -5.37! C(o=-5.4!,f=-6.6!) USER MOD Single : A 20 ASN : amide:sc= -13.7! C(o=-14!,f=-18!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 58:sc= 1.38 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= -7.54! C(o=-15!,f=-7.5!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -62:sc= 0.502 USER MOD Single : A 41 SER OG : rot -84:sc= 0.181 USER MOD Single : A 42 SER OG : rot 180:sc= 0.226 USER MOD Single : A 45 LYS NZ :NH3+ -166:sc= -0.0774 (180deg=-0.182) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.183 7.440 -9.563 1.00 0.00 N ATOM 2 CA GLY A 1 -14.640 6.070 -9.192 1.00 0.00 C ATOM 3 C GLY A 1 -13.838 5.571 -7.988 1.00 0.00 C ATOM 4 O GLY A 1 -12.640 5.763 -7.917 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.195 7.542 -10.598 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.819 8.145 -9.138 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.216 7.590 -9.212 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.704 6.082 -8.954 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.510 5.391 -10.035 1.00 0.00 H new HETATM 10 N HYP A 2 -14.533 4.946 -7.078 1.00 0.00 N HETATM 11 CA HYP A 2 -13.887 4.409 -5.858 1.00 0.00 C HETATM 12 C HYP A 2 -13.011 3.201 -6.204 1.00 0.00 C HETATM 13 O HYP A 2 -12.717 2.943 -7.353 1.00 0.00 O HETATM 14 CB HYP A 2 -15.066 3.994 -4.984 1.00 0.00 C HETATM 15 CG HYP A 2 -16.191 3.740 -5.939 1.00 0.00 C HETATM 16 CD HYP A 2 -15.975 4.682 -7.097 1.00 0.00 C HETATM 17 OD1 HYP A 2 -17.463 3.953 -5.325 1.00 0.00 O HETATM 0 HD23 HYP A 2 -16.550 5.600 -6.977 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -16.286 4.232 -8.040 1.00 0.00 H new HETATM 0 HG HYP A 2 -16.195 2.701 -6.269 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -18.174 3.780 -5.977 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -14.832 3.101 -4.405 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -15.323 4.778 -4.272 1.00 0.00 H new HETATM 0 HA HYP A 2 -13.231 5.128 -5.367 1.00 0.00 H new ATOM 25 N SER A 3 -12.594 2.458 -5.215 1.00 0.00 N ATOM 26 CA SER A 3 -11.739 1.267 -5.486 1.00 0.00 C ATOM 27 C SER A 3 -11.687 0.361 -4.252 1.00 0.00 C ATOM 28 O SER A 3 -10.968 0.622 -3.308 1.00 0.00 O ATOM 29 CB SER A 3 -10.353 1.835 -5.791 1.00 0.00 C ATOM 30 OG SER A 3 -10.485 2.943 -6.671 1.00 0.00 O ATOM 0 H SER A 3 -12.808 2.624 -4.232 1.00 0.00 H new ATOM 0 HA SER A 3 -12.122 0.663 -6.308 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.863 2.145 -4.868 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.724 1.068 -6.244 1.00 0.00 H new ATOM 0 HG SER A 3 -11.133 2.727 -7.374 1.00 0.00 H new ATOM 36 N PHE A 4 -12.446 -0.700 -4.252 1.00 0.00 N ATOM 37 CA PHE A 4 -12.442 -1.621 -3.078 1.00 0.00 C ATOM 38 C PHE A 4 -11.010 -1.836 -2.580 1.00 0.00 C ATOM 39 O PHE A 4 -10.230 -2.538 -3.192 1.00 0.00 O ATOM 40 CB PHE A 4 -13.030 -2.931 -3.601 1.00 0.00 C ATOM 41 CG PHE A 4 -13.470 -3.786 -2.436 1.00 0.00 C ATOM 42 CD1 PHE A 4 -14.649 -3.478 -1.747 1.00 0.00 C ATOM 43 CD2 PHE A 4 -12.698 -4.887 -2.045 1.00 0.00 C ATOM 44 CE1 PHE A 4 -15.057 -4.271 -0.669 1.00 0.00 C ATOM 45 CE2 PHE A 4 -13.106 -5.680 -0.966 1.00 0.00 C ATOM 46 CZ PHE A 4 -14.286 -5.371 -0.278 1.00 0.00 C ATOM 0 H PHE A 4 -13.069 -0.970 -5.013 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.014 -1.224 -2.239 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.877 -2.726 -4.256 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.288 -3.463 -4.197 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.244 -2.628 -2.048 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -11.788 -5.124 -2.576 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.967 -4.034 -0.139 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -12.511 -6.529 -0.664 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.601 -5.982 0.555 1.00 0.00 H new ATOM 56 N CYS A 5 -10.659 -1.237 -1.476 1.00 0.00 N ATOM 57 CA CYS A 5 -9.277 -1.410 -0.942 1.00 0.00 C ATOM 58 C CYS A 5 -9.242 -2.547 0.083 1.00 0.00 C ATOM 59 O CYS A 5 -10.236 -2.869 0.701 1.00 0.00 O ATOM 60 CB CYS A 5 -8.938 -0.076 -0.276 1.00 0.00 C ATOM 61 SG CYS A 5 -10.127 0.259 1.047 1.00 0.00 S ATOM 0 H CYS A 5 -11.268 -0.636 -0.920 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.563 -1.667 -1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.926 -0.106 0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.962 0.727 -1.013 1.00 0.00 H new ATOM 66 N LYS A 6 -8.104 -3.158 0.263 1.00 0.00 N ATOM 67 CA LYS A 6 -8.001 -4.277 1.244 1.00 0.00 C ATOM 68 C LYS A 6 -7.812 -3.719 2.661 1.00 0.00 C ATOM 69 O LYS A 6 -7.949 -2.534 2.894 1.00 0.00 O ATOM 70 CB LYS A 6 -6.772 -5.071 0.803 1.00 0.00 C ATOM 71 CG LYS A 6 -6.954 -6.545 1.170 1.00 0.00 C ATOM 72 CD LYS A 6 -7.505 -7.307 -0.036 1.00 0.00 C ATOM 73 CE LYS A 6 -6.618 -8.522 -0.321 1.00 0.00 C ATOM 74 NZ LYS A 6 -6.883 -9.462 0.804 1.00 0.00 N ATOM 0 H LYS A 6 -7.239 -2.931 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.897 -4.897 1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.627 -4.969 -0.273 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.878 -4.674 1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.001 -6.974 1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.636 -6.639 2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.528 -7.628 0.160 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.537 -6.654 -0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.865 -8.975 -1.281 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.565 -8.242 -0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.127 -9.376 1.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.797 -9.230 1.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.909 -10.437 0.443 1.00 0.00 H new ATOM 88 N ALA A 7 -7.503 -4.564 3.611 1.00 0.00 N ATOM 89 CA ALA A 7 -7.314 -4.078 5.008 1.00 0.00 C ATOM 90 C ALA A 7 -5.837 -4.152 5.406 1.00 0.00 C ATOM 91 O ALA A 7 -5.028 -4.734 4.716 1.00 0.00 O ATOM 92 CB ALA A 7 -8.150 -5.023 5.871 1.00 0.00 C ATOM 0 H ALA A 7 -7.374 -5.567 3.479 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.619 -3.038 5.126 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.064 -4.732 6.918 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.194 -4.968 5.564 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.789 -6.044 5.748 1.00 0.00 H new ATOM 98 N ASP A 8 -5.483 -3.564 6.514 1.00 0.00 N ATOM 99 CA ASP A 8 -4.059 -3.595 6.959 1.00 0.00 C ATOM 100 C ASP A 8 -3.616 -5.034 7.241 1.00 0.00 C ATOM 101 O ASP A 8 -4.360 -5.974 7.049 1.00 0.00 O ATOM 102 CB ASP A 8 -4.029 -2.765 8.242 1.00 0.00 C ATOM 103 CG ASP A 8 -4.561 -1.360 7.953 1.00 0.00 C ATOM 104 OD1 ASP A 8 -4.220 -0.821 6.914 1.00 0.00 O ATOM 105 OD2 ASP A 8 -5.302 -0.848 8.776 1.00 0.00 O ATOM 0 H ASP A 8 -6.119 -3.062 7.133 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.383 -3.202 6.200 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.635 -3.244 9.012 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.011 -2.708 8.627 1.00 0.00 H new ATOM 110 N GLU A 9 -2.406 -5.208 7.703 1.00 0.00 N ATOM 111 CA GLU A 9 -1.900 -6.579 8.013 1.00 0.00 C ATOM 112 C GLU A 9 -1.625 -7.363 6.728 1.00 0.00 C ATOM 113 O GLU A 9 -0.556 -7.905 6.540 1.00 0.00 O ATOM 114 CB GLU A 9 -3.011 -7.257 8.819 1.00 0.00 C ATOM 115 CG GLU A 9 -3.653 -6.255 9.785 1.00 0.00 C ATOM 116 CD GLU A 9 -2.579 -5.329 10.360 1.00 0.00 C ATOM 117 OE1 GLU A 9 -1.665 -5.834 10.991 1.00 0.00 O ATOM 118 OE2 GLU A 9 -2.688 -4.131 10.159 1.00 0.00 O ATOM 0 H GLU A 9 -1.742 -4.455 7.880 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.961 -6.539 8.566 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.767 -7.658 8.144 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.603 -8.100 9.377 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.411 -5.669 9.265 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.158 -6.786 10.592 1.00 0.00 H new ATOM 125 N LYS A 10 -2.584 -7.430 5.852 1.00 0.00 N ATOM 126 CA LYS A 10 -2.398 -8.188 4.578 1.00 0.00 C ATOM 127 C LYS A 10 -1.687 -7.319 3.536 1.00 0.00 C ATOM 128 O LYS A 10 -2.280 -6.430 2.962 1.00 0.00 O ATOM 129 CB LYS A 10 -3.817 -8.525 4.121 1.00 0.00 C ATOM 130 CG LYS A 10 -4.609 -7.231 3.928 1.00 0.00 C ATOM 131 CD LYS A 10 -5.835 -7.243 4.841 1.00 0.00 C ATOM 132 CE LYS A 10 -6.735 -8.424 4.473 1.00 0.00 C ATOM 133 NZ LYS A 10 -6.822 -9.243 5.715 1.00 0.00 N ATOM 0 H LYS A 10 -3.498 -6.990 5.961 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.784 -9.079 4.710 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.786 -9.088 3.188 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.308 -9.158 4.860 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.981 -6.370 4.156 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.918 -7.133 2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.525 -7.320 5.883 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.385 -6.308 4.740 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.721 -8.085 4.154 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.314 -9.000 3.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.053 -10.226 5.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.909 -9.217 6.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.564 -8.858 6.333 1.00 0.00 H new HETATM 147 N HYP A 11 -0.429 -7.609 3.334 1.00 0.00 N HETATM 148 CA HYP A 11 0.388 -6.843 2.362 1.00 0.00 C HETATM 149 C HYP A 11 -0.004 -7.185 0.922 1.00 0.00 C HETATM 150 O HYP A 11 -0.896 -7.973 0.680 1.00 0.00 O HETATM 151 CB HYP A 11 1.809 -7.305 2.653 1.00 0.00 C HETATM 152 CG HYP A 11 1.666 -8.667 3.260 1.00 0.00 C HETATM 153 CD HYP A 11 0.345 -8.671 3.985 1.00 0.00 C HETATM 154 OD1 HYP A 11 1.720 -9.695 2.270 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.475 -8.473 5.049 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.153 -9.637 3.898 1.00 0.00 H new HETATM 0 HG HYP A 11 2.489 -8.874 3.944 1.00 0.00 H new HETATM 0 HD1 HYP A 11 1.625 -10.570 2.701 1.00 0.00 H new HETATM 0 HB3 HYP A 11 2.405 -7.342 1.741 1.00 0.00 H new HETATM 0 HB2 HYP A 11 2.313 -6.621 3.336 1.00 0.00 H new HETATM 0 HA HYP A 11 0.257 -5.765 2.459 1.00 0.00 H new ATOM 162 N CYS A 12 0.663 -6.597 -0.037 1.00 0.00 N ATOM 163 CA CYS A 12 0.332 -6.891 -1.463 1.00 0.00 C ATOM 164 C CYS A 12 1.609 -6.924 -2.310 1.00 0.00 C ATOM 165 O CYS A 12 2.704 -7.062 -1.800 1.00 0.00 O ATOM 166 CB CYS A 12 -0.574 -5.735 -1.913 1.00 0.00 C ATOM 167 SG CYS A 12 0.431 -4.397 -2.618 1.00 0.00 S ATOM 0 H CYS A 12 1.420 -5.928 0.105 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.154 -7.860 -1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.291 -6.091 -2.653 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.149 -5.361 -1.066 1.00 0.00 H new ATOM 172 N GLU A 13 1.472 -6.781 -3.600 1.00 0.00 N ATOM 173 CA GLU A 13 2.668 -6.782 -4.488 1.00 0.00 C ATOM 174 C GLU A 13 2.928 -5.361 -4.996 1.00 0.00 C ATOM 175 O GLU A 13 4.053 -4.969 -5.231 1.00 0.00 O ATOM 176 CB GLU A 13 2.303 -7.710 -5.647 1.00 0.00 C ATOM 177 CG GLU A 13 3.416 -8.742 -5.848 1.00 0.00 C ATOM 178 CD GLU A 13 2.900 -9.886 -6.723 1.00 0.00 C ATOM 179 OE1 GLU A 13 1.749 -9.830 -7.120 1.00 0.00 O ATOM 180 OE2 GLU A 13 3.667 -10.800 -6.980 1.00 0.00 O ATOM 0 H GLU A 13 0.579 -6.663 -4.079 1.00 0.00 H new ATOM 0 HA GLU A 13 3.571 -7.115 -3.977 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.359 -8.214 -5.439 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.161 -7.131 -6.559 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.281 -8.273 -6.317 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.747 -9.128 -4.884 1.00 0.00 H new ATOM 187 N TYR A 14 1.887 -4.586 -5.160 1.00 0.00 N ATOM 188 CA TYR A 14 2.059 -3.187 -5.647 1.00 0.00 C ATOM 189 C TYR A 14 2.063 -2.211 -4.461 1.00 0.00 C ATOM 190 O TYR A 14 2.966 -2.218 -3.648 1.00 0.00 O ATOM 191 CB TYR A 14 0.855 -2.939 -6.556 1.00 0.00 C ATOM 192 CG TYR A 14 0.703 -4.093 -7.518 1.00 0.00 C ATOM 193 CD1 TYR A 14 1.818 -4.579 -8.210 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.554 -4.676 -7.716 1.00 0.00 C ATOM 195 CE1 TYR A 14 1.676 -5.648 -9.102 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.695 -5.746 -8.608 1.00 0.00 C ATOM 197 CZ TYR A 14 0.420 -6.233 -9.300 1.00 0.00 C ATOM 198 OH TYR A 14 0.281 -7.288 -10.179 1.00 0.00 O ATOM 0 H TYR A 14 0.923 -4.864 -4.977 1.00 0.00 H new ATOM 0 HA TYR A 14 3.001 -3.040 -6.175 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.049 -2.829 -5.957 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.988 -2.008 -7.107 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.788 -4.129 -8.056 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.414 -4.301 -7.181 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.536 -6.022 -9.638 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.665 -6.196 -8.762 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.655 -7.577 -10.198 1.00 0.00 H new ATOM 208 N HIS A 15 1.066 -1.369 -4.354 1.00 0.00 N ATOM 209 CA HIS A 15 1.030 -0.400 -3.218 1.00 0.00 C ATOM 210 C HIS A 15 -0.383 0.168 -3.036 1.00 0.00 C ATOM 211 O HIS A 15 -0.564 1.217 -2.451 1.00 0.00 O ATOM 212 CB HIS A 15 1.993 0.716 -3.620 1.00 0.00 C ATOM 213 CG HIS A 15 2.959 0.980 -2.499 1.00 0.00 C ATOM 214 ND1 HIS A 15 3.695 2.151 -2.424 1.00 0.00 N ATOM 215 CD2 HIS A 15 3.320 0.238 -1.402 1.00 0.00 C ATOM 216 CE1 HIS A 15 4.455 2.082 -1.316 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.265 0.937 -0.656 1.00 0.00 N ATOM 0 H HIS A 15 0.279 -1.311 -5.001 1.00 0.00 H new ATOM 0 HA HIS A 15 1.308 -0.871 -2.275 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.536 0.434 -4.522 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.436 1.623 -3.854 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.666 2.925 -3.088 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.931 -0.739 -1.155 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.136 2.858 -0.999 1.00 0.00 H new ATOM 225 N ALA A 16 -1.383 -0.505 -3.536 1.00 0.00 N ATOM 226 CA ALA A 16 -2.773 0.017 -3.388 1.00 0.00 C ATOM 227 C ALA A 16 -3.733 -1.107 -2.990 1.00 0.00 C ATOM 228 O ALA A 16 -4.924 -0.900 -2.862 1.00 0.00 O ATOM 229 CB ALA A 16 -3.137 0.569 -4.765 1.00 0.00 C ATOM 0 H ALA A 16 -1.300 -1.389 -4.038 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.843 0.777 -2.609 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.149 0.973 -4.739 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.437 1.360 -5.037 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.085 -0.231 -5.503 1.00 0.00 H new ATOM 235 N ASP A 17 -3.231 -2.293 -2.794 1.00 0.00 N ATOM 236 CA ASP A 17 -4.125 -3.420 -2.405 1.00 0.00 C ATOM 237 C ASP A 17 -5.020 -3.004 -1.235 1.00 0.00 C ATOM 238 O ASP A 17 -6.220 -3.199 -1.258 1.00 0.00 O ATOM 239 CB ASP A 17 -3.182 -4.548 -1.987 1.00 0.00 C ATOM 240 CG ASP A 17 -3.993 -5.812 -1.696 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.135 -5.869 -2.118 1.00 0.00 O ATOM 242 OD2 ASP A 17 -3.455 -6.702 -1.056 1.00 0.00 O ATOM 0 H ASP A 17 -2.244 -2.531 -2.886 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.786 -3.723 -3.217 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.458 -4.742 -2.778 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.617 -4.254 -1.102 1.00 0.00 H new ATOM 247 N CYS A 18 -4.447 -2.429 -0.213 1.00 0.00 N ATOM 248 CA CYS A 18 -5.265 -1.998 0.958 1.00 0.00 C ATOM 249 C CYS A 18 -5.734 -0.554 0.775 1.00 0.00 C ATOM 250 O CYS A 18 -5.471 0.072 -0.231 1.00 0.00 O ATOM 251 CB CYS A 18 -4.325 -2.101 2.159 1.00 0.00 C ATOM 252 SG CYS A 18 -3.907 -3.835 2.453 1.00 0.00 S ATOM 0 H CYS A 18 -3.448 -2.239 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.158 -2.611 1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.419 -1.524 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.800 -1.676 3.043 1.00 0.00 H new ATOM 257 N CYS A 19 -6.424 -0.020 1.745 1.00 0.00 N ATOM 258 CA CYS A 19 -6.908 1.388 1.630 1.00 0.00 C ATOM 259 C CYS A 19 -5.752 2.369 1.855 1.00 0.00 C ATOM 260 O CYS A 19 -5.959 3.556 2.011 1.00 0.00 O ATOM 261 CB CYS A 19 -7.960 1.538 2.730 1.00 0.00 C ATOM 262 SG CYS A 19 -9.043 0.086 2.742 1.00 0.00 S ATOM 0 H CYS A 19 -6.674 -0.496 2.612 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.317 1.602 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.473 1.649 3.699 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.548 2.441 2.564 1.00 0.00 H new ATOM 267 N ASN A 20 -4.538 1.887 1.877 1.00 0.00 N ATOM 268 CA ASN A 20 -3.377 2.797 2.092 1.00 0.00 C ATOM 269 C ASN A 20 -2.126 2.238 1.403 1.00 0.00 C ATOM 270 O ASN A 20 -1.789 2.626 0.303 1.00 0.00 O ATOM 271 CB ASN A 20 -3.185 2.842 3.610 1.00 0.00 C ATOM 272 CG ASN A 20 -4.522 3.141 4.286 1.00 0.00 C ATOM 273 OD1 ASN A 20 -4.803 4.273 4.628 1.00 0.00 O ATOM 274 ND2 ASN A 20 -5.365 2.168 4.495 1.00 0.00 N ATOM 0 H ASN A 20 -4.301 0.902 1.755 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.547 3.789 1.674 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.791 1.890 3.965 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.454 3.607 3.872 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.260 2.357 4.946 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.129 1.218 4.208 1.00 0.00 H new ATOM 281 N CYS A 21 -1.439 1.329 2.040 1.00 0.00 N ATOM 282 CA CYS A 21 -0.213 0.746 1.420 1.00 0.00 C ATOM 283 C CYS A 21 -0.159 -0.761 1.687 1.00 0.00 C ATOM 284 O CYS A 21 -0.897 -1.283 2.499 1.00 0.00 O ATOM 285 CB CYS A 21 0.955 1.451 2.109 1.00 0.00 C ATOM 286 SG CYS A 21 1.394 2.944 1.183 1.00 0.00 S ATOM 0 H CYS A 21 -1.673 0.964 2.963 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.190 0.883 0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.683 1.712 3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.813 0.782 2.168 1.00 0.00 H new ATOM 291 N CYS A 22 0.709 -1.461 1.011 1.00 0.00 N ATOM 292 CA CYS A 22 0.809 -2.932 1.227 1.00 0.00 C ATOM 293 C CYS A 22 2.241 -3.406 0.959 1.00 0.00 C ATOM 294 O CYS A 22 2.558 -3.874 -0.117 1.00 0.00 O ATOM 295 CB CYS A 22 -0.163 -3.543 0.217 1.00 0.00 C ATOM 296 SG CYS A 22 0.115 -2.811 -1.410 1.00 0.00 S ATOM 0 H CYS A 22 1.353 -1.079 0.319 1.00 0.00 H new ATOM 0 HA CYS A 22 0.567 -3.222 2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.023 -4.623 0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.191 -3.368 0.535 1.00 0.00 H new ATOM 301 N LEU A 23 3.109 -3.285 1.930 1.00 0.00 N ATOM 302 CA LEU A 23 4.524 -3.720 1.726 1.00 0.00 C ATOM 303 C LEU A 23 4.646 -5.239 1.868 1.00 0.00 C ATOM 304 O LEU A 23 3.905 -5.865 2.593 1.00 0.00 O ATOM 305 CB LEU A 23 5.318 -3.016 2.826 1.00 0.00 C ATOM 306 CG LEU A 23 5.192 -1.500 2.663 1.00 0.00 C ATOM 307 CD1 LEU A 23 5.891 -0.802 3.829 1.00 0.00 C ATOM 308 CD2 LEU A 23 5.848 -1.072 1.348 1.00 0.00 C ATOM 0 H LEU A 23 2.900 -2.905 2.853 1.00 0.00 H new ATOM 0 HA LEU A 23 4.889 -3.467 0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.947 -3.318 3.806 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.366 -3.311 2.777 1.00 0.00 H new ATOM 0 HG LEU A 23 4.138 -1.223 2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.801 0.278 3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.426 -1.106 4.767 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.945 -1.079 3.840 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.758 0.008 1.231 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.902 -1.350 1.360 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.351 -1.569 0.515 1.00 0.00 H new ATOM 320 N SER A 24 5.578 -5.832 1.176 1.00 0.00 N ATOM 321 CA SER A 24 5.750 -7.311 1.264 1.00 0.00 C ATOM 322 C SER A 24 5.609 -7.783 2.710 1.00 0.00 C ATOM 323 O SER A 24 5.002 -8.798 2.987 1.00 0.00 O ATOM 324 CB SER A 24 7.161 -7.579 0.744 1.00 0.00 C ATOM 325 OG SER A 24 7.369 -8.982 0.651 1.00 0.00 O ATOM 0 H SER A 24 6.230 -5.357 0.552 1.00 0.00 H new ATOM 0 HA SER A 24 4.995 -7.846 0.687 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.295 -7.114 -0.233 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.898 -7.134 1.413 1.00 0.00 H new ATOM 0 HG SER A 24 8.273 -9.157 0.316 1.00 0.00 H new ATOM 331 N GLY A 25 6.163 -7.054 3.629 1.00 0.00 N ATOM 332 CA GLY A 25 6.061 -7.456 5.060 1.00 0.00 C ATOM 333 C GLY A 25 4.587 -7.517 5.464 1.00 0.00 C ATOM 334 O GLY A 25 4.108 -8.522 5.954 1.00 0.00 O ATOM 0 H GLY A 25 6.684 -6.195 3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.532 -8.427 5.211 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.593 -6.742 5.689 1.00 0.00 H new ATOM 338 N ILE A 26 3.865 -6.454 5.255 1.00 0.00 N ATOM 339 CA ILE A 26 2.419 -6.444 5.618 1.00 0.00 C ATOM 340 C ILE A 26 1.779 -5.127 5.172 1.00 0.00 C ATOM 341 O ILE A 26 2.458 -4.182 4.821 1.00 0.00 O ATOM 342 CB ILE A 26 2.387 -6.583 7.145 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.873 -7.975 7.513 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.458 -5.525 7.751 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.970 -8.747 8.248 1.00 0.00 C ATOM 0 H ILE A 26 4.214 -5.587 4.847 1.00 0.00 H new ATOM 0 HA ILE A 26 1.861 -7.246 5.134 1.00 0.00 H new ATOM 0 HB ILE A 26 3.394 -6.441 7.538 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.987 -7.892 8.143 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.575 -8.514 6.613 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.443 -5.633 8.836 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.820 -4.531 7.490 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.450 -5.658 7.359 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.603 -9.739 8.510 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.843 -8.842 7.602 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.246 -8.211 9.156 1.00 0.00 H new ATOM 357 N CYS A 27 0.477 -5.054 5.184 1.00 0.00 N ATOM 358 CA CYS A 27 -0.193 -3.792 4.763 1.00 0.00 C ATOM 359 C CYS A 27 -0.198 -2.780 5.910 1.00 0.00 C ATOM 360 O CYS A 27 -0.377 -3.129 7.060 1.00 0.00 O ATOM 361 CB CYS A 27 -1.616 -4.194 4.397 1.00 0.00 C ATOM 362 SG CYS A 27 -1.900 -3.829 2.649 1.00 0.00 S ATOM 0 H CYS A 27 -0.149 -5.809 5.465 1.00 0.00 H new ATOM 0 HA CYS A 27 0.321 -3.318 3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.768 -5.256 4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.331 -3.652 5.016 1.00 0.00 H new ATOM 367 N ALA A 28 0.000 -1.528 5.603 1.00 0.00 N ATOM 368 CA ALA A 28 0.010 -0.489 6.670 1.00 0.00 C ATOM 369 C ALA A 28 -0.235 0.894 6.062 1.00 0.00 C ATOM 370 O ALA A 28 -0.286 1.043 4.857 1.00 0.00 O ATOM 371 CB ALA A 28 1.410 -0.566 7.278 1.00 0.00 C ATOM 0 H ALA A 28 0.156 -1.179 4.657 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.769 -0.651 7.415 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.501 0.171 8.076 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.576 -1.564 7.685 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.153 -0.360 6.508 1.00 0.00 H new HETATM 377 N HYP A 29 -0.375 1.865 6.922 1.00 0.00 N HETATM 378 CA HYP A 29 -0.611 3.255 6.470 1.00 0.00 C HETATM 379 C HYP A 29 0.664 3.831 5.849 1.00 0.00 C HETATM 380 O HYP A 29 1.603 3.115 5.562 1.00 0.00 O HETATM 381 CB HYP A 29 -0.970 3.994 7.755 1.00 0.00 C HETATM 382 CG HYP A 29 -0.337 3.198 8.854 1.00 0.00 C HETATM 383 CD HYP A 29 -0.328 1.763 8.385 1.00 0.00 C HETATM 384 OD1 HYP A 29 -1.049 3.338 10.086 1.00 0.00 O HETATM 0 HD23 HYP A 29 -1.184 1.211 8.774 1.00 0.00 H new HETATM 0 HD22 HYP A 29 0.568 1.240 8.720 1.00 0.00 H new HETATM 0 HG HYP A 29 0.674 3.553 9.056 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -0.609 2.804 10.780 1.00 0.00 H new HETATM 0 HB3 HYP A 29 -0.592 5.016 7.741 1.00 0.00 H new HETATM 0 HB2 HYP A 29 -2.050 4.056 7.885 1.00 0.00 H new HETATM 0 HA HYP A 29 -1.387 3.335 5.709 1.00 0.00 H new ATOM 392 N SER A 30 0.706 5.117 5.638 1.00 0.00 N ATOM 393 CA SER A 30 1.923 5.730 5.037 1.00 0.00 C ATOM 394 C SER A 30 2.683 6.537 6.091 1.00 0.00 C ATOM 395 O SER A 30 3.890 6.458 6.196 1.00 0.00 O ATOM 396 CB SER A 30 1.402 6.647 3.932 1.00 0.00 C ATOM 397 OG SER A 30 2.427 6.852 2.970 1.00 0.00 O ATOM 0 H SER A 30 -0.048 5.769 5.855 1.00 0.00 H new ATOM 0 HA SER A 30 2.615 4.981 4.651 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.526 6.203 3.458 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.087 7.601 4.354 1.00 0.00 H new ATOM 0 HG SER A 30 2.712 5.988 2.607 1.00 0.00 H new ATOM 403 N THR A 31 1.985 7.314 6.872 1.00 0.00 N ATOM 404 CA THR A 31 2.672 8.127 7.916 1.00 0.00 C ATOM 405 C THR A 31 1.688 8.568 9.008 1.00 0.00 C ATOM 406 O THR A 31 2.089 8.984 10.077 1.00 0.00 O ATOM 407 CB THR A 31 3.219 9.344 7.169 1.00 0.00 C ATOM 408 OG1 THR A 31 3.617 10.334 8.108 1.00 0.00 O ATOM 409 CG2 THR A 31 2.134 9.911 6.253 1.00 0.00 C ATOM 0 H THR A 31 0.971 7.422 6.833 1.00 0.00 H new ATOM 0 HA THR A 31 3.456 7.560 8.419 1.00 0.00 H new ATOM 0 HB THR A 31 4.079 9.048 6.568 1.00 0.00 H new ATOM 0 HG1 THR A 31 3.969 11.114 7.631 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.524 10.778 5.721 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.831 9.150 5.534 1.00 0.00 H new ATOM 0 HG23 THR A 31 1.273 10.209 6.851 1.00 0.00 H new ATOM 417 N ASN A 32 0.410 8.492 8.753 1.00 0.00 N ATOM 418 CA ASN A 32 -0.574 8.924 9.791 1.00 0.00 C ATOM 419 C ASN A 32 -1.958 8.318 9.522 1.00 0.00 C ATOM 420 O ASN A 32 -2.227 7.186 9.870 1.00 0.00 O ATOM 421 CB ASN A 32 -0.623 10.450 9.685 1.00 0.00 C ATOM 422 CG ASN A 32 -0.405 10.878 8.231 1.00 0.00 C ATOM 423 OD1 ASN A 32 -0.819 10.104 7.265 1.00 0.00 O flip ATOM 424 ND2 ASN A 32 0.149 11.927 7.971 1.00 0.00 N flip ATOM 0 H ASN A 32 0.006 8.153 7.880 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.282 8.592 10.787 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -1.585 10.817 10.041 1.00 0.00 H new ATOM 0 HB3 ASN A 32 0.143 10.892 10.322 1.00 0.00 H new ATOM 0 HD21 ASN A 32 0.473 12.533 8.725 1.00 0.00 H new ATOM 0 HD22 ASN A 32 0.290 12.202 6.999 1.00 0.00 H new ATOM 431 N TRP A 33 -2.844 9.071 8.923 1.00 0.00 N ATOM 432 CA TRP A 33 -4.215 8.537 8.657 1.00 0.00 C ATOM 433 C TRP A 33 -4.235 7.626 7.423 1.00 0.00 C ATOM 434 O TRP A 33 -3.836 6.480 7.489 1.00 0.00 O ATOM 435 CB TRP A 33 -5.113 9.764 8.444 1.00 0.00 C ATOM 436 CG TRP A 33 -4.391 10.812 7.654 1.00 0.00 C ATOM 437 CD1 TRP A 33 -3.384 10.579 6.784 1.00 0.00 C ATOM 438 CD2 TRP A 33 -4.610 12.252 7.650 1.00 0.00 C ATOM 439 NE1 TRP A 33 -2.966 11.784 6.250 1.00 0.00 N ATOM 440 CE2 TRP A 33 -3.693 12.845 6.750 1.00 0.00 C ATOM 441 CE3 TRP A 33 -5.507 13.094 8.333 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -3.665 14.224 6.537 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -5.483 14.482 8.120 1.00 0.00 C ATOM 444 CH2 TRP A 33 -4.563 15.045 7.223 1.00 0.00 C ATOM 0 H TRP A 33 -2.680 10.027 8.608 1.00 0.00 H new ATOM 0 HA TRP A 33 -4.562 7.925 9.490 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -6.023 9.469 7.922 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -5.416 10.172 9.408 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -2.973 9.610 6.545 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -2.212 11.877 5.569 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.219 12.670 9.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -2.954 14.653 5.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.176 15.119 8.649 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -4.549 16.113 7.063 1.00 0.00 H new ATOM 455 N ILE A 34 -4.719 8.106 6.306 1.00 0.00 N ATOM 456 CA ILE A 34 -4.784 7.229 5.096 1.00 0.00 C ATOM 457 C ILE A 34 -3.872 7.741 3.979 1.00 0.00 C ATOM 458 O ILE A 34 -3.586 7.036 3.031 1.00 0.00 O ATOM 459 CB ILE A 34 -6.247 7.274 4.650 1.00 0.00 C ATOM 460 CG1 ILE A 34 -7.151 7.470 5.872 1.00 0.00 C ATOM 461 CG2 ILE A 34 -6.612 5.961 3.957 1.00 0.00 C ATOM 462 CD1 ILE A 34 -6.854 6.384 6.907 1.00 0.00 C ATOM 0 H ILE A 34 -5.068 9.056 6.179 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.447 6.217 5.322 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.386 8.103 3.957 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.985 8.456 6.306 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.198 7.426 5.573 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.654 5.994 3.640 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.972 5.819 3.086 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.470 5.132 4.650 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -7.497 6.524 7.776 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.043 5.403 6.470 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.810 6.450 7.214 1.00 0.00 H new ATOM 474 N LEU A 35 -3.418 8.953 4.078 1.00 0.00 N ATOM 475 CA LEU A 35 -2.526 9.501 3.013 1.00 0.00 C ATOM 476 C LEU A 35 -1.541 8.423 2.549 1.00 0.00 C ATOM 477 O LEU A 35 -0.607 8.092 3.250 1.00 0.00 O ATOM 478 CB LEU A 35 -1.782 10.663 3.673 1.00 0.00 C ATOM 479 CG LEU A 35 -0.647 11.131 2.762 1.00 0.00 C ATOM 480 CD1 LEU A 35 -1.000 12.495 2.167 1.00 0.00 C ATOM 481 CD2 LEU A 35 0.643 11.252 3.577 1.00 0.00 C ATOM 0 H LEU A 35 -3.622 9.592 4.847 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.082 9.826 2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.470 11.486 3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.382 10.350 4.638 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.505 10.408 1.958 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.191 12.829 1.517 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.920 12.412 1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.141 13.217 2.971 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.453 11.586 2.929 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.500 11.975 4.380 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.896 10.281 4.004 1.00 0.00 H new ATOM 493 N PRO A 36 -1.797 7.905 1.379 1.00 0.00 N ATOM 494 CA PRO A 36 -0.933 6.843 0.807 1.00 0.00 C ATOM 495 C PRO A 36 0.417 7.418 0.370 1.00 0.00 C ATOM 496 O PRO A 36 0.737 8.557 0.646 1.00 0.00 O ATOM 497 CB PRO A 36 -1.728 6.346 -0.398 1.00 0.00 C ATOM 498 CG PRO A 36 -2.610 7.493 -0.779 1.00 0.00 C ATOM 499 CD PRO A 36 -2.904 8.260 0.485 1.00 0.00 C ATOM 0 HA PRO A 36 -0.704 6.051 1.520 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -1.067 6.066 -1.219 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.315 5.463 -0.147 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.117 8.132 -1.512 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -3.532 7.135 -1.237 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.940 9.334 0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.867 7.976 0.910 1.00 0.00 H new ATOM 507 N GLY A 37 1.212 6.635 -0.309 1.00 0.00 N ATOM 508 CA GLY A 37 2.543 7.130 -0.760 1.00 0.00 C ATOM 509 C GLY A 37 3.624 6.627 0.196 1.00 0.00 C ATOM 510 O GLY A 37 4.202 7.384 0.951 1.00 0.00 O ATOM 0 H GLY A 37 0.996 5.673 -0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.748 6.783 -1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.547 8.220 -0.790 1.00 0.00 H new ATOM 514 N CYS A 38 3.901 5.353 0.172 1.00 0.00 N ATOM 515 CA CYS A 38 4.944 4.798 1.082 1.00 0.00 C ATOM 516 C CYS A 38 6.220 4.484 0.296 1.00 0.00 C ATOM 517 O CYS A 38 6.270 4.626 -0.910 1.00 0.00 O ATOM 518 CB CYS A 38 4.331 3.516 1.648 1.00 0.00 C ATOM 519 SG CYS A 38 2.717 3.894 2.378 1.00 0.00 S ATOM 0 H CYS A 38 3.450 4.671 -0.438 1.00 0.00 H new ATOM 0 HA CYS A 38 5.223 5.499 1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.220 2.773 0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.991 3.085 2.401 1.00 0.00 H new ATOM 524 N SER A 39 7.255 4.059 0.969 1.00 0.00 N ATOM 525 CA SER A 39 8.527 3.738 0.261 1.00 0.00 C ATOM 526 C SER A 39 8.456 2.337 -0.352 1.00 0.00 C ATOM 527 O SER A 39 7.529 1.588 -0.109 1.00 0.00 O ATOM 528 CB SER A 39 9.607 3.796 1.340 1.00 0.00 C ATOM 529 OG SER A 39 9.942 2.473 1.740 1.00 0.00 O ATOM 0 H SER A 39 7.274 3.920 1.979 1.00 0.00 H new ATOM 0 HA SER A 39 8.729 4.431 -0.556 1.00 0.00 H new ATOM 0 HB2 SER A 39 10.491 4.308 0.959 1.00 0.00 H new ATOM 0 HB3 SER A 39 9.251 4.368 2.197 1.00 0.00 H new ATOM 0 HG SER A 39 10.636 2.506 2.431 1.00 0.00 H new ATOM 535 N THR A 40 9.426 1.977 -1.148 1.00 0.00 N ATOM 536 CA THR A 40 9.414 0.623 -1.775 1.00 0.00 C ATOM 537 C THR A 40 10.747 0.357 -2.482 1.00 0.00 C ATOM 538 O THR A 40 10.822 0.325 -3.694 1.00 0.00 O ATOM 539 CB THR A 40 8.269 0.668 -2.788 1.00 0.00 C ATOM 540 OG1 THR A 40 8.285 -0.518 -3.569 1.00 0.00 O ATOM 541 CG2 THR A 40 8.440 1.885 -3.701 1.00 0.00 C ATOM 0 H THR A 40 10.226 2.561 -1.392 1.00 0.00 H new ATOM 0 HA THR A 40 9.279 -0.172 -1.042 1.00 0.00 H new ATOM 0 HB THR A 40 7.318 0.744 -2.260 1.00 0.00 H new ATOM 0 HG1 THR A 40 9.128 -0.571 -4.066 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.624 1.916 -4.423 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.429 2.795 -3.101 1.00 0.00 H new ATOM 0 HG23 THR A 40 9.390 1.812 -4.231 1.00 0.00 H new ATOM 549 N SER A 41 11.798 0.162 -1.733 1.00 0.00 N ATOM 550 CA SER A 41 13.124 -0.102 -2.362 1.00 0.00 C ATOM 551 C SER A 41 12.988 -1.168 -3.453 1.00 0.00 C ATOM 552 O SER A 41 11.951 -1.783 -3.607 1.00 0.00 O ATOM 553 CB SER A 41 14.011 -0.610 -1.225 1.00 0.00 C ATOM 554 OG SER A 41 13.258 -0.652 -0.020 1.00 0.00 O ATOM 0 H SER A 41 11.796 0.174 -0.713 1.00 0.00 H new ATOM 0 HA SER A 41 13.540 0.787 -2.835 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.393 -1.603 -1.463 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.875 0.043 -1.104 1.00 0.00 H new ATOM 0 HG SER A 41 13.262 0.234 0.399 1.00 0.00 H new ATOM 560 N SER A 42 14.027 -1.392 -4.211 1.00 0.00 N ATOM 561 CA SER A 42 13.956 -2.418 -5.290 1.00 0.00 C ATOM 562 C SER A 42 14.414 -3.779 -4.757 1.00 0.00 C ATOM 563 O SER A 42 14.252 -4.087 -3.593 1.00 0.00 O ATOM 564 CB SER A 42 14.910 -1.919 -6.375 1.00 0.00 C ATOM 565 OG SER A 42 14.649 -2.615 -7.586 1.00 0.00 O ATOM 0 H SER A 42 14.922 -0.909 -4.130 1.00 0.00 H new ATOM 0 HA SER A 42 12.942 -2.550 -5.668 1.00 0.00 H new ATOM 0 HB2 SER A 42 14.781 -0.847 -6.523 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.944 -2.077 -6.067 1.00 0.00 H new ATOM 0 HG SER A 42 15.258 -2.296 -8.284 1.00 0.00 H new ATOM 571 N PHE A 43 14.985 -4.596 -5.601 1.00 0.00 N ATOM 572 CA PHE A 43 15.452 -5.935 -5.142 1.00 0.00 C ATOM 573 C PHE A 43 16.860 -6.217 -5.676 1.00 0.00 C ATOM 574 O PHE A 43 17.416 -7.274 -5.456 1.00 0.00 O ATOM 575 CB PHE A 43 14.447 -6.926 -5.729 1.00 0.00 C ATOM 576 CG PHE A 43 14.124 -7.984 -4.700 1.00 0.00 C ATOM 577 CD1 PHE A 43 13.139 -7.745 -3.736 1.00 0.00 C ATOM 578 CD2 PHE A 43 14.810 -9.204 -4.713 1.00 0.00 C ATOM 579 CE1 PHE A 43 12.839 -8.725 -2.783 1.00 0.00 C ATOM 580 CE2 PHE A 43 14.511 -10.185 -3.760 1.00 0.00 C ATOM 581 CZ PHE A 43 13.525 -9.945 -2.794 1.00 0.00 C ATOM 0 H PHE A 43 15.148 -4.394 -6.587 1.00 0.00 H new ATOM 0 HA PHE A 43 15.506 -6.004 -4.056 1.00 0.00 H new ATOM 0 HB2 PHE A 43 13.538 -6.404 -6.028 1.00 0.00 H new ATOM 0 HB3 PHE A 43 14.858 -7.389 -6.626 1.00 0.00 H new ATOM 0 HD1 PHE A 43 12.610 -6.804 -3.727 1.00 0.00 H new ATOM 0 HD2 PHE A 43 15.570 -9.389 -5.458 1.00 0.00 H new ATOM 0 HE1 PHE A 43 12.078 -8.540 -2.039 1.00 0.00 H new ATOM 0 HE2 PHE A 43 15.040 -11.126 -3.769 1.00 0.00 H new ATOM 0 HZ PHE A 43 13.294 -10.701 -2.058 1.00 0.00 H new ATOM 591 N PHE A 44 17.438 -5.279 -6.376 1.00 0.00 N ATOM 592 CA PHE A 44 18.809 -5.496 -6.921 1.00 0.00 C ATOM 593 C PHE A 44 19.861 -5.017 -5.918 1.00 0.00 C ATOM 594 O PHE A 44 19.907 -3.857 -5.559 1.00 0.00 O ATOM 595 CB PHE A 44 18.864 -4.656 -8.198 1.00 0.00 C ATOM 596 CG PHE A 44 20.119 -4.991 -8.968 1.00 0.00 C ATOM 597 CD1 PHE A 44 20.125 -6.069 -9.861 1.00 0.00 C ATOM 598 CD2 PHE A 44 21.275 -4.223 -8.790 1.00 0.00 C ATOM 599 CE1 PHE A 44 21.288 -6.380 -10.576 1.00 0.00 C ATOM 600 CE2 PHE A 44 22.439 -4.534 -9.503 1.00 0.00 C ATOM 601 CZ PHE A 44 22.445 -5.612 -10.397 1.00 0.00 C ATOM 0 H PHE A 44 17.022 -4.374 -6.594 1.00 0.00 H new ATOM 0 HA PHE A 44 19.014 -6.549 -7.115 1.00 0.00 H new ATOM 0 HB2 PHE A 44 17.985 -4.851 -8.812 1.00 0.00 H new ATOM 0 HB3 PHE A 44 18.850 -3.595 -7.949 1.00 0.00 H new ATOM 0 HD1 PHE A 44 19.232 -6.661 -9.999 1.00 0.00 H new ATOM 0 HD2 PHE A 44 21.269 -3.390 -8.102 1.00 0.00 H new ATOM 0 HE1 PHE A 44 21.293 -7.212 -11.265 1.00 0.00 H new ATOM 0 HE2 PHE A 44 23.332 -3.943 -9.364 1.00 0.00 H new ATOM 0 HZ PHE A 44 23.342 -5.851 -10.948 1.00 0.00 H new ATOM 611 N LYS A 45 20.704 -5.901 -5.462 1.00 0.00 N ATOM 612 CA LYS A 45 21.752 -5.495 -4.480 1.00 0.00 C ATOM 613 C LYS A 45 23.078 -6.187 -4.805 1.00 0.00 C ATOM 614 O LYS A 45 23.170 -6.975 -5.726 1.00 0.00 O ATOM 615 CB LYS A 45 21.223 -5.959 -3.123 1.00 0.00 C ATOM 616 CG LYS A 45 22.073 -5.346 -2.007 1.00 0.00 C ATOM 617 CD LYS A 45 21.178 -4.998 -0.817 1.00 0.00 C ATOM 618 CE LYS A 45 20.051 -4.070 -1.279 1.00 0.00 C ATOM 619 NZ LYS A 45 18.796 -4.821 -0.996 1.00 0.00 N ATOM 0 H LYS A 45 20.714 -6.886 -5.726 1.00 0.00 H new ATOM 0 HA LYS A 45 21.942 -4.422 -4.498 1.00 0.00 H new ATOM 0 HB2 LYS A 45 20.181 -5.662 -3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.253 -7.047 -3.062 1.00 0.00 H new ATOM 0 HG2 LYS A 45 22.849 -6.047 -1.699 1.00 0.00 H new ATOM 0 HG3 LYS A 45 22.578 -4.451 -2.370 1.00 0.00 H new ATOM 0 HD2 LYS A 45 20.760 -5.907 -0.384 1.00 0.00 H new ATOM 0 HD3 LYS A 45 21.765 -4.514 -0.036 1.00 0.00 H new ATOM 0 HE2 LYS A 45 20.074 -3.122 -0.741 1.00 0.00 H new ATOM 0 HE3 LYS A 45 20.141 -3.837 -2.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 18.001 -4.369 -1.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 18.897 -5.802 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 18.613 -4.817 0.028 1.00 0.00 H new ATOM 633 N ILE A 46 24.108 -5.899 -4.057 1.00 0.00 N ATOM 634 CA ILE A 46 25.427 -6.542 -4.323 1.00 0.00 C ATOM 635 C ILE A 46 25.743 -7.572 -3.236 1.00 0.00 C ATOM 636 O ILE A 46 25.787 -8.748 -3.556 1.00 0.00 O ATOM 637 CB ILE A 46 26.439 -5.397 -4.289 1.00 0.00 C ATOM 638 CG1 ILE A 46 26.324 -4.577 -5.576 1.00 0.00 C ATOM 639 CG2 ILE A 46 27.854 -5.968 -4.174 1.00 0.00 C ATOM 640 CD1 ILE A 46 26.788 -3.143 -5.312 1.00 0.00 C ATOM 641 OXT ILE A 46 25.937 -7.166 -2.101 1.00 0.00 O ATOM 0 H ILE A 46 24.094 -5.246 -3.273 1.00 0.00 H new ATOM 0 HA ILE A 46 25.444 -7.072 -5.275 1.00 0.00 H new ATOM 0 HB ILE A 46 26.235 -4.758 -3.430 1.00 0.00 H new ATOM 0 HG12 ILE A 46 26.930 -5.028 -6.362 1.00 0.00 H new ATOM 0 HG13 ILE A 46 25.293 -4.577 -5.929 1.00 0.00 H new ATOM 0 HG21 ILE A 46 28.575 -5.151 -4.150 1.00 0.00 H new ATOM 0 HG22 ILE A 46 27.937 -6.553 -3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 46 28.059 -6.608 -5.032 1.00 0.00 H new ATOM 0 HD11 ILE A 46 26.706 -2.559 -6.229 1.00 0.00 H new ATOM 0 HD12 ILE A 46 26.163 -2.695 -4.539 1.00 0.00 H new ATOM 0 HD13 ILE A 46 27.826 -3.152 -4.979 1.00 0.00 H new TER 653 ILE A 46