USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 309 hydrogens (30 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 NoAdj-H: A 44 DPN H2 : A 44 DPN N : A 43 PHE C :(H bumps) USER MOD NoAdj-H: A 44 DPN H : A 44 DPN N : A 43 PHE C :(H bumps) USER MOD Set 1.1: A 32 ASN : amide:sc= -2.08! C(o=0.18!,f=-1.4!) USER MOD Set 1.2: A 39 SER OG : rot -65:sc= 1.22 USER MOD Set 1.3: A 41 SER OG : rot 180:sc= 1.03 USER MOD Single : A 1 GLY N :NH3+ -101:sc= 0.0769 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.081 USER MOD Single : A 6 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.0167) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0.178 K(o=0.18,f=-1.6!) USER MOD Single : A 20 ASN : amide:sc= -1.99 K(o=-2,f=-4.2!) 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 180:sc= 0.0946 USER MOD Single : A 31 THR OG1 : rot -120:sc= -0.4 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0817 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0452 USER MOD Single : A 45 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0154) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.028 -3.278 16.818 1.00 0.00 N ATOM 2 CA GLY A 1 14.008 -4.005 15.522 1.00 0.00 C ATOM 3 C GLY A 1 13.107 -3.249 14.539 1.00 0.00 C ATOM 4 O GLY A 1 12.192 -2.558 14.953 1.00 0.00 O ATOM 0 H1 GLY A 1 14.905 -2.724 16.892 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.209 -2.639 16.870 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.983 -3.962 17.600 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.018 -4.086 15.120 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.639 -5.021 15.666 1.00 0.00 H new HETATM 10 N HYP A 2 13.388 -3.396 13.268 1.00 0.00 N HETATM 11 CA HYP A 2 12.586 -2.710 12.220 1.00 0.00 C HETATM 12 C HYP A 2 11.200 -3.350 12.086 1.00 0.00 C HETATM 13 O HYP A 2 10.955 -4.438 12.580 1.00 0.00 O HETATM 14 CB HYP A 2 13.401 -2.919 10.953 1.00 0.00 C HETATM 15 CG HYP A 2 14.220 -4.146 11.205 1.00 0.00 C HETATM 16 CD HYP A 2 14.461 -4.206 12.690 1.00 0.00 C HETATM 17 OD1 HYP A 2 15.452 -4.102 10.483 1.00 0.00 O HETATM 0 HD23 HYP A 2 15.442 -3.808 12.949 1.00 0.00 H new HETATM 0 HD22 HYP A 2 14.426 -5.232 13.057 1.00 0.00 H new HETATM 0 HG HYP A 2 13.697 -5.038 10.861 1.00 0.00 H new HETATM 0 HD1 HYP A 2 15.968 -4.915 10.667 1.00 0.00 H new HETATM 0 HB3 HYP A 2 12.753 -3.050 10.086 1.00 0.00 H new HETATM 0 HB2 HYP A 2 14.037 -2.058 10.748 1.00 0.00 H new HETATM 0 HA HYP A 2 12.409 -1.658 12.443 1.00 0.00 H new ATOM 25 N SER A 3 10.293 -2.681 11.421 1.00 0.00 N ATOM 26 CA SER A 3 8.914 -3.242 11.254 1.00 0.00 C ATOM 27 C SER A 3 8.787 -4.013 9.939 1.00 0.00 C ATOM 28 O SER A 3 9.698 -4.034 9.131 1.00 0.00 O ATOM 29 CB SER A 3 7.983 -2.026 11.247 1.00 0.00 C ATOM 30 OG SER A 3 8.515 -1.009 10.399 1.00 0.00 O ATOM 0 H SER A 3 10.445 -1.771 10.986 1.00 0.00 H new ATOM 0 HA SER A 3 8.671 -3.945 12.051 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.992 -2.318 10.900 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.866 -1.642 12.260 1.00 0.00 H new ATOM 0 HG SER A 3 7.913 -0.236 10.399 1.00 0.00 H new ATOM 36 N PHE A 4 7.661 -4.637 9.717 1.00 0.00 N ATOM 37 CA PHE A 4 7.465 -5.403 8.453 1.00 0.00 C ATOM 38 C PHE A 4 6.763 -4.526 7.413 1.00 0.00 C ATOM 39 O PHE A 4 5.557 -4.355 7.437 1.00 0.00 O ATOM 40 CB PHE A 4 6.590 -6.609 8.835 1.00 0.00 C ATOM 41 CG PHE A 4 7.454 -7.838 9.039 1.00 0.00 C ATOM 42 CD1 PHE A 4 8.648 -7.752 9.781 1.00 0.00 C ATOM 43 CD2 PHE A 4 7.045 -9.075 8.501 1.00 0.00 C ATOM 44 CE1 PHE A 4 9.435 -8.893 9.971 1.00 0.00 C ATOM 45 CE2 PHE A 4 7.836 -10.221 8.695 1.00 0.00 C ATOM 46 CZ PHE A 4 9.032 -10.124 9.436 1.00 0.00 C ATOM 0 H PHE A 4 6.868 -4.649 10.358 1.00 0.00 H new ATOM 0 HA PHE A 4 8.410 -5.722 8.013 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.035 -6.390 9.747 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.856 -6.798 8.052 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.956 -6.807 10.203 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.125 -9.142 7.940 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.356 -8.825 10.532 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.530 -11.170 8.279 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.640 -11.003 9.592 1.00 0.00 H new ATOM 56 N CYS A 5 7.510 -3.960 6.510 1.00 0.00 N ATOM 57 CA CYS A 5 6.888 -3.091 5.466 1.00 0.00 C ATOM 58 C CYS A 5 7.664 -3.178 4.151 1.00 0.00 C ATOM 59 O CYS A 5 8.847 -2.908 4.105 1.00 0.00 O ATOM 60 CB CYS A 5 6.979 -1.665 5.999 1.00 0.00 C ATOM 61 SG CYS A 5 5.349 -0.889 5.954 1.00 0.00 S ATOM 0 H CYS A 5 8.523 -4.059 6.446 1.00 0.00 H new ATOM 0 HA CYS A 5 5.862 -3.400 5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.360 -1.672 7.020 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.683 -1.088 5.400 1.00 0.00 H new ATOM 66 N LYS A 6 6.993 -3.508 3.087 1.00 0.00 N ATOM 67 CA LYS A 6 7.679 -3.560 1.771 1.00 0.00 C ATOM 68 C LYS A 6 7.312 -2.302 0.986 1.00 0.00 C ATOM 69 O LYS A 6 6.597 -1.440 1.477 1.00 0.00 O ATOM 70 CB LYS A 6 7.173 -4.820 1.065 1.00 0.00 C ATOM 71 CG LYS A 6 8.331 -5.821 0.907 1.00 0.00 C ATOM 72 CD LYS A 6 9.441 -5.233 0.023 1.00 0.00 C ATOM 73 CE LYS A 6 10.771 -5.944 0.322 1.00 0.00 C ATOM 74 NZ LYS A 6 10.669 -7.297 -0.302 1.00 0.00 N ATOM 0 H LYS A 6 6.001 -3.744 3.072 1.00 0.00 H new ATOM 0 HA LYS A 6 8.764 -3.597 1.865 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.364 -5.271 1.639 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.765 -4.563 0.088 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.736 -6.074 1.887 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.960 -6.747 0.466 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.183 -5.351 -1.029 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.539 -4.163 0.209 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.612 -5.387 -0.091 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.938 -6.022 1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.887 -8.024 0.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.704 -7.442 -0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.345 -7.368 -1.089 1.00 0.00 H new ATOM 88 N ALA A 7 7.787 -2.189 -0.223 1.00 0.00 N ATOM 89 CA ALA A 7 7.464 -0.986 -1.042 1.00 0.00 C ATOM 90 C ALA A 7 6.120 -1.167 -1.740 1.00 0.00 C ATOM 91 O ALA A 7 5.376 -2.103 -1.476 1.00 0.00 O ATOM 92 CB ALA A 7 8.593 -0.878 -2.070 1.00 0.00 C ATOM 0 H ALA A 7 8.385 -2.877 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 7 7.387 -0.086 -0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.421 -0.012 -2.709 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.546 -0.764 -1.553 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.617 -1.781 -2.680 1.00 0.00 H new ATOM 98 N ASP A 8 5.795 -0.287 -2.645 1.00 0.00 N ATOM 99 CA ASP A 8 4.505 -0.405 -3.380 1.00 0.00 C ATOM 100 C ASP A 8 4.682 -1.321 -4.590 1.00 0.00 C ATOM 101 O ASP A 8 5.754 -1.835 -4.842 1.00 0.00 O ATOM 102 CB ASP A 8 4.080 1.019 -3.812 1.00 0.00 C ATOM 103 CG ASP A 8 5.282 1.907 -4.135 1.00 0.00 C ATOM 104 OD1 ASP A 8 6.090 1.508 -4.951 1.00 0.00 O ATOM 105 OD2 ASP A 8 5.367 2.975 -3.557 1.00 0.00 O ATOM 0 H ASP A 8 6.370 0.513 -2.909 1.00 0.00 H new ATOM 0 HA ASP A 8 3.732 -0.842 -2.748 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.433 0.954 -4.687 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.494 1.479 -3.016 1.00 0.00 H new ATOM 110 N GLU A 9 3.615 -1.567 -5.308 1.00 0.00 N ATOM 111 CA GLU A 9 3.642 -2.483 -6.498 1.00 0.00 C ATOM 112 C GLU A 9 3.722 -3.947 -6.047 1.00 0.00 C ATOM 113 O GLU A 9 3.126 -4.813 -6.647 1.00 0.00 O ATOM 114 CB GLU A 9 4.869 -2.097 -7.337 1.00 0.00 C ATOM 115 CG GLU A 9 4.556 -2.325 -8.823 1.00 0.00 C ATOM 116 CD GLU A 9 5.849 -2.351 -9.637 1.00 0.00 C ATOM 117 OE1 GLU A 9 6.439 -3.412 -9.754 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.216 -1.316 -10.156 1.00 0.00 O ATOM 0 H GLU A 9 2.699 -1.161 -5.116 1.00 0.00 H new ATOM 0 HA GLU A 9 2.731 -2.381 -7.088 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.129 -1.053 -7.164 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.731 -2.694 -7.039 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.020 -3.265 -8.949 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.903 -1.534 -9.190 1.00 0.00 H new ATOM 125 N LYS A 10 4.423 -4.232 -4.981 1.00 0.00 N ATOM 126 CA LYS A 10 4.520 -5.639 -4.503 1.00 0.00 C ATOM 127 C LYS A 10 3.102 -6.211 -4.345 1.00 0.00 C ATOM 128 O LYS A 10 2.335 -5.780 -3.507 1.00 0.00 O ATOM 129 CB LYS A 10 5.334 -5.555 -3.185 1.00 0.00 C ATOM 130 CG LYS A 10 4.473 -5.812 -1.937 1.00 0.00 C ATOM 131 CD LYS A 10 4.222 -7.321 -1.776 1.00 0.00 C ATOM 132 CE LYS A 10 4.660 -7.777 -0.372 1.00 0.00 C ATOM 133 NZ LYS A 10 5.365 -9.076 -0.586 1.00 0.00 N ATOM 0 H LYS A 10 4.933 -3.548 -4.421 1.00 0.00 H new ATOM 0 HA LYS A 10 5.023 -6.320 -5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.145 -6.282 -3.217 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.792 -4.569 -3.108 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.975 -5.421 -1.052 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.524 -5.284 -2.024 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.165 -7.541 -1.926 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.774 -7.874 -2.536 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.318 -7.043 0.093 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.801 -7.899 0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.693 -9.448 0.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.712 -9.757 -1.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.182 -8.929 -1.212 1.00 0.00 H new HETATM 147 N HYP A 11 2.778 -7.132 -5.204 1.00 0.00 N HETATM 148 CA HYP A 11 1.434 -7.734 -5.194 1.00 0.00 C HETATM 149 C HYP A 11 1.300 -8.731 -4.051 1.00 0.00 C HETATM 150 O HYP A 11 2.219 -9.473 -3.741 1.00 0.00 O HETATM 151 CB HYP A 11 1.324 -8.402 -6.556 1.00 0.00 C HETATM 152 CG HYP A 11 2.730 -8.654 -7.007 1.00 0.00 C HETATM 153 CD HYP A 11 3.626 -7.694 -6.255 1.00 0.00 C HETATM 154 OD1 HYP A 11 2.851 -8.463 -8.418 1.00 0.00 O HETATM 0 HD23 HYP A 11 4.009 -6.914 -6.913 1.00 0.00 H new HETATM 0 HD22 HYP A 11 4.490 -8.208 -5.833 1.00 0.00 H new HETATM 0 HG HYP A 11 3.018 -9.684 -6.799 1.00 0.00 H new HETATM 0 HD1 HYP A 11 3.777 -8.631 -8.693 1.00 0.00 H new HETATM 0 HB3 HYP A 11 0.763 -9.334 -6.489 1.00 0.00 H new HETATM 0 HB2 HYP A 11 0.796 -7.762 -7.263 1.00 0.00 H new HETATM 0 HA HYP A 11 0.637 -7.008 -5.033 1.00 0.00 H new ATOM 162 N CYS A 12 0.167 -8.734 -3.407 1.00 0.00 N ATOM 163 CA CYS A 12 -0.052 -9.665 -2.261 1.00 0.00 C ATOM 164 C CYS A 12 -1.528 -9.642 -1.831 1.00 0.00 C ATOM 165 O CYS A 12 -2.322 -8.896 -2.372 1.00 0.00 O ATOM 166 CB CYS A 12 0.888 -9.149 -1.171 1.00 0.00 C ATOM 167 SG CYS A 12 -0.012 -8.107 -0.013 1.00 0.00 S ATOM 0 H CYS A 12 -0.624 -8.128 -3.626 1.00 0.00 H new ATOM 0 HA CYS A 12 0.160 -10.707 -2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.338 -9.989 -0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.703 -8.583 -1.622 1.00 0.00 H new ATOM 172 N GLU A 13 -1.902 -10.482 -0.894 1.00 0.00 N ATOM 173 CA GLU A 13 -3.339 -10.550 -0.455 1.00 0.00 C ATOM 174 C GLU A 13 -3.698 -9.483 0.596 1.00 0.00 C ATOM 175 O GLU A 13 -4.772 -8.914 0.549 1.00 0.00 O ATOM 176 CB GLU A 13 -3.494 -11.951 0.144 1.00 0.00 C ATOM 177 CG GLU A 13 -3.257 -13.013 -0.937 1.00 0.00 C ATOM 178 CD GLU A 13 -4.513 -13.159 -1.793 1.00 0.00 C ATOM 179 OE1 GLU A 13 -5.522 -13.592 -1.264 1.00 0.00 O ATOM 180 OE2 GLU A 13 -4.454 -12.829 -2.963 1.00 0.00 O ATOM 0 H GLU A 13 -1.275 -11.126 -0.412 1.00 0.00 H new ATOM 0 HA GLU A 13 -4.007 -10.360 -1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.785 -12.087 0.961 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.492 -12.067 0.566 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.410 -12.729 -1.561 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.006 -13.968 -0.475 1.00 0.00 H new ATOM 187 N TYR A 14 -2.847 -9.224 1.564 1.00 0.00 N ATOM 188 CA TYR A 14 -3.211 -8.218 2.616 1.00 0.00 C ATOM 189 C TYR A 14 -2.251 -7.022 2.608 1.00 0.00 C ATOM 190 O TYR A 14 -1.151 -7.094 2.110 1.00 0.00 O ATOM 191 CB TYR A 14 -3.135 -8.984 3.942 1.00 0.00 C ATOM 192 CG TYR A 14 -4.282 -9.971 4.006 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.280 -11.094 3.172 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.355 -9.751 4.875 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.342 -11.999 3.209 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.420 -10.658 4.917 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.418 -11.781 4.081 1.00 0.00 C ATOM 198 OH TYR A 14 -7.474 -12.672 4.118 1.00 0.00 O ATOM 0 H TYR A 14 -1.930 -9.658 1.671 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.202 -7.797 2.445 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.182 -9.508 4.020 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.187 -8.290 4.781 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.454 -11.261 2.497 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.362 -8.881 5.514 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.335 -12.867 2.566 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.244 -10.491 5.595 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.133 -12.371 4.778 1.00 0.00 H new ATOM 208 N HIS A 15 -2.665 -5.915 3.167 1.00 0.00 N ATOM 209 CA HIS A 15 -1.767 -4.701 3.191 1.00 0.00 C ATOM 210 C HIS A 15 -0.941 -4.668 4.482 1.00 0.00 C ATOM 211 O HIS A 15 0.121 -4.075 4.515 1.00 0.00 O ATOM 212 CB HIS A 15 -2.657 -3.433 3.116 1.00 0.00 C ATOM 213 CG HIS A 15 -4.103 -3.772 2.860 1.00 0.00 C ATOM 214 ND1 HIS A 15 -4.953 -4.156 3.885 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.859 -3.808 1.708 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.151 -4.407 3.344 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.154 -4.210 2.021 1.00 0.00 N ATOM 0 H HIS A 15 -3.577 -5.790 3.607 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.082 -4.739 2.344 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.575 -2.877 4.050 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.292 -2.780 2.323 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.503 -3.563 0.718 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.013 -4.730 3.909 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.938 -4.329 1.379 1.00 0.00 H new ATOM 225 N ALA A 16 -1.430 -5.281 5.536 1.00 0.00 N ATOM 226 CA ALA A 16 -0.689 -5.285 6.846 1.00 0.00 C ATOM 227 C ALA A 16 0.831 -5.410 6.645 1.00 0.00 C ATOM 228 O ALA A 16 1.600 -4.692 7.261 1.00 0.00 O ATOM 229 CB ALA A 16 -1.222 -6.504 7.606 1.00 0.00 C ATOM 0 H ALA A 16 -2.318 -5.783 5.547 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.847 -4.351 7.386 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.727 -6.574 8.575 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.297 -6.399 7.754 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.022 -7.408 7.030 1.00 0.00 H new ATOM 235 N ASP A 17 1.270 -6.308 5.800 1.00 0.00 N ATOM 236 CA ASP A 17 2.746 -6.475 5.569 1.00 0.00 C ATOM 237 C ASP A 17 3.211 -5.602 4.394 1.00 0.00 C ATOM 238 O ASP A 17 3.965 -6.035 3.539 1.00 0.00 O ATOM 239 CB ASP A 17 2.938 -7.964 5.250 1.00 0.00 C ATOM 240 CG ASP A 17 3.908 -8.584 6.264 1.00 0.00 C ATOM 241 OD1 ASP A 17 3.493 -8.798 7.389 1.00 0.00 O ATOM 242 OD2 ASP A 17 5.051 -8.826 5.903 1.00 0.00 O ATOM 0 H ASP A 17 0.675 -6.934 5.258 1.00 0.00 H new ATOM 0 HA ASP A 17 3.332 -6.168 6.435 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.979 -8.481 5.285 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.327 -8.083 4.239 1.00 0.00 H new ATOM 247 N CYS A 18 2.767 -4.375 4.335 1.00 0.00 N ATOM 248 CA CYS A 18 3.178 -3.474 3.218 1.00 0.00 C ATOM 249 C CYS A 18 2.937 -2.020 3.617 1.00 0.00 C ATOM 250 O CYS A 18 1.927 -1.700 4.211 1.00 0.00 O ATOM 251 CB CYS A 18 2.269 -3.854 2.054 1.00 0.00 C ATOM 252 SG CYS A 18 2.946 -3.220 0.496 1.00 0.00 S ATOM 0 H CYS A 18 2.134 -3.955 5.016 1.00 0.00 H new ATOM 0 HA CYS A 18 4.233 -3.576 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.169 -4.938 2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.270 -3.449 2.216 1.00 0.00 H new ATOM 257 N CYS A 19 3.837 -1.131 3.293 1.00 0.00 N ATOM 258 CA CYS A 19 3.618 0.304 3.669 1.00 0.00 C ATOM 259 C CYS A 19 2.614 0.998 2.734 1.00 0.00 C ATOM 260 O CYS A 19 2.598 2.207 2.628 1.00 0.00 O ATOM 261 CB CYS A 19 4.994 0.973 3.597 1.00 0.00 C ATOM 262 SG CYS A 19 5.724 0.969 5.253 1.00 0.00 S ATOM 0 H CYS A 19 4.703 -1.327 2.792 1.00 0.00 H new ATOM 0 HA CYS A 19 3.187 0.380 4.667 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.638 0.439 2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.900 1.994 3.227 1.00 0.00 H new ATOM 267 N ASN A 20 1.759 0.246 2.081 1.00 0.00 N ATOM 268 CA ASN A 20 0.732 0.850 1.176 1.00 0.00 C ATOM 269 C ASN A 20 -0.544 0.010 1.279 1.00 0.00 C ATOM 270 O ASN A 20 -0.994 -0.299 2.361 1.00 0.00 O ATOM 271 CB ASN A 20 1.316 0.779 -0.248 1.00 0.00 C ATOM 272 CG ASN A 20 2.782 1.207 -0.246 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.102 2.331 -0.562 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.683 0.344 0.096 1.00 0.00 N ATOM 0 H ASN A 20 1.730 -0.772 2.138 1.00 0.00 H new ATOM 0 HA ASN A 20 0.492 1.881 1.436 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.228 -0.237 -0.633 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.744 1.424 -0.915 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.668 0.609 0.100 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.409 -0.602 0.361 1.00 0.00 H new ATOM 281 N CYS A 21 -1.113 -0.393 0.173 1.00 0.00 N ATOM 282 CA CYS A 21 -2.340 -1.228 0.233 1.00 0.00 C ATOM 283 C CYS A 21 -2.278 -2.323 -0.834 1.00 0.00 C ATOM 284 O CYS A 21 -2.169 -2.045 -2.012 1.00 0.00 O ATOM 285 CB CYS A 21 -3.495 -0.265 -0.048 1.00 0.00 C ATOM 286 SG CYS A 21 -4.688 -0.342 1.313 1.00 0.00 S ATOM 0 H CYS A 21 -0.779 -0.178 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.457 -1.725 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.117 0.751 -0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.981 -0.527 -0.988 1.00 0.00 H new ATOM 291 N CYS A 22 -2.366 -3.564 -0.451 1.00 0.00 N ATOM 292 CA CYS A 22 -2.330 -4.649 -1.478 1.00 0.00 C ATOM 293 C CYS A 22 -3.707 -4.735 -2.115 1.00 0.00 C ATOM 294 O CYS A 22 -4.653 -5.185 -1.499 1.00 0.00 O ATOM 295 CB CYS A 22 -1.999 -5.944 -0.728 1.00 0.00 C ATOM 296 SG CYS A 22 -0.263 -6.372 -1.014 1.00 0.00 S ATOM 0 H CYS A 22 -2.460 -3.876 0.516 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.593 -4.468 -2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.184 -5.818 0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.646 -6.752 -1.070 1.00 0.00 H new ATOM 301 N LEU A 23 -3.833 -4.283 -3.331 1.00 0.00 N ATOM 302 CA LEU A 23 -5.161 -4.317 -4.002 1.00 0.00 C ATOM 303 C LEU A 23 -5.152 -5.344 -5.136 1.00 0.00 C ATOM 304 O LEU A 23 -4.307 -6.215 -5.152 1.00 0.00 O ATOM 305 CB LEU A 23 -5.361 -2.895 -4.527 1.00 0.00 C ATOM 306 CG LEU A 23 -6.763 -2.408 -4.158 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.749 -1.865 -2.730 1.00 0.00 C ATOM 308 CD2 LEU A 23 -7.178 -1.292 -5.110 1.00 0.00 C ATOM 0 H LEU A 23 -3.074 -3.892 -3.889 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.970 -4.614 -3.334 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.610 -2.230 -4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.230 -2.873 -5.609 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.467 -3.237 -4.232 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.747 -1.517 -2.463 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.445 -2.655 -2.043 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.045 -1.035 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.177 -0.944 -4.849 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.473 -0.465 -5.030 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.181 -1.669 -6.133 1.00 0.00 H new ATOM 320 N SER A 24 -6.085 -5.229 -6.067 1.00 0.00 N ATOM 321 CA SER A 24 -6.198 -6.175 -7.247 1.00 0.00 C ATOM 322 C SER A 24 -4.996 -7.118 -7.376 1.00 0.00 C ATOM 323 O SER A 24 -5.131 -8.325 -7.274 1.00 0.00 O ATOM 324 CB SER A 24 -6.295 -5.272 -8.492 1.00 0.00 C ATOM 325 OG SER A 24 -5.973 -3.920 -8.154 1.00 0.00 O ATOM 0 H SER A 24 -6.795 -4.497 -6.059 1.00 0.00 H new ATOM 0 HA SER A 24 -7.065 -6.823 -7.123 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.615 -5.632 -9.264 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.302 -5.320 -8.906 1.00 0.00 H new ATOM 0 HG SER A 24 -6.037 -3.358 -8.955 1.00 0.00 H new ATOM 331 N GLY A 25 -3.825 -6.581 -7.571 1.00 0.00 N ATOM 332 CA GLY A 25 -2.616 -7.443 -7.681 1.00 0.00 C ATOM 333 C GLY A 25 -1.366 -6.581 -7.550 1.00 0.00 C ATOM 334 O GLY A 25 -0.469 -6.670 -8.359 1.00 0.00 O ATOM 0 H GLY A 25 -3.652 -5.580 -7.659 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.628 -8.206 -6.903 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.613 -7.964 -8.638 1.00 0.00 H new ATOM 338 N ILE A 26 -1.302 -5.739 -6.539 1.00 0.00 N ATOM 339 CA ILE A 26 -0.104 -4.852 -6.366 1.00 0.00 C ATOM 340 C ILE A 26 -0.238 -3.993 -5.094 1.00 0.00 C ATOM 341 O ILE A 26 -1.321 -3.568 -4.730 1.00 0.00 O ATOM 342 CB ILE A 26 -0.082 -3.969 -7.643 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.139 -4.315 -8.504 1.00 0.00 C ATOM 344 CG2 ILE A 26 -0.022 -2.479 -7.293 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.860 -3.949 -9.963 1.00 0.00 C ATOM 0 H ILE A 26 -2.026 -5.629 -5.829 1.00 0.00 H new ATOM 0 HA ILE A 26 0.819 -5.419 -6.247 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.002 -4.169 -8.192 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.015 -3.775 -8.144 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.364 -5.378 -8.422 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.008 -1.890 -8.210 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.897 -2.209 -6.702 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.881 -2.276 -6.718 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.729 -4.196 -10.573 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.004 -4.509 -10.320 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.656 -2.881 -10.038 1.00 0.00 H new ATOM 357 N CYS A 27 0.857 -3.728 -4.422 1.00 0.00 N ATOM 358 CA CYS A 27 0.804 -2.873 -3.185 1.00 0.00 C ATOM 359 C CYS A 27 0.684 -1.406 -3.603 1.00 0.00 C ATOM 360 O CYS A 27 1.643 -0.799 -4.021 1.00 0.00 O ATOM 361 CB CYS A 27 2.119 -3.118 -2.430 1.00 0.00 C ATOM 362 SG CYS A 27 1.770 -4.056 -0.917 1.00 0.00 S ATOM 0 H CYS A 27 1.786 -4.065 -4.673 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.049 -3.115 -2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.818 -3.668 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.593 -2.168 -2.182 1.00 0.00 H new ATOM 367 N ALA A 28 -0.486 -0.839 -3.509 1.00 0.00 N ATOM 368 CA ALA A 28 -0.672 0.588 -3.925 1.00 0.00 C ATOM 369 C ALA A 28 -1.004 1.472 -2.720 1.00 0.00 C ATOM 370 O ALA A 28 -1.832 1.112 -1.905 1.00 0.00 O ATOM 371 CB ALA A 28 -1.857 0.568 -4.892 1.00 0.00 C ATOM 0 H ALA A 28 -1.327 -1.300 -3.161 1.00 0.00 H new ATOM 0 HA ALA A 28 0.233 0.993 -4.377 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.057 1.580 -5.243 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.621 -0.071 -5.743 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.738 0.181 -4.380 1.00 0.00 H new HETATM 377 N HYP A 29 -0.354 2.606 -2.642 1.00 0.00 N HETATM 378 CA HYP A 29 -0.602 3.548 -1.521 1.00 0.00 C HETATM 379 C HYP A 29 -1.900 4.356 -1.736 1.00 0.00 C HETATM 380 O HYP A 29 -2.520 4.803 -0.789 1.00 0.00 O HETATM 381 CB HYP A 29 0.602 4.476 -1.567 1.00 0.00 C HETATM 382 CG HYP A 29 1.084 4.443 -2.987 1.00 0.00 C HETATM 383 CD HYP A 29 0.672 3.109 -3.566 1.00 0.00 C HETATM 384 OD1 HYP A 29 0.541 5.531 -3.741 1.00 0.00 O HETATM 0 HD23 HYP A 29 1.519 2.425 -3.629 1.00 0.00 H new HETATM 0 HD22 HYP A 29 0.276 3.220 -4.576 1.00 0.00 H new HETATM 0 HG HYP A 29 2.168 4.554 -3.028 1.00 0.00 H new HETATM 0 HD1 HYP A 29 0.872 5.488 -4.662 1.00 0.00 H new HETATM 0 HB3 HYP A 29 0.328 5.488 -1.270 1.00 0.00 H new HETATM 0 HB2 HYP A 29 1.381 4.142 -0.881 1.00 0.00 H new HETATM 0 HA HYP A 29 -0.724 3.033 -0.568 1.00 0.00 H new ATOM 392 N SER A 30 -2.302 4.568 -2.966 1.00 0.00 N ATOM 393 CA SER A 30 -3.546 5.369 -3.242 1.00 0.00 C ATOM 394 C SER A 30 -4.814 4.621 -2.783 1.00 0.00 C ATOM 395 O SER A 30 -5.625 4.209 -3.592 1.00 0.00 O ATOM 396 CB SER A 30 -3.561 5.573 -4.764 1.00 0.00 C ATOM 397 OG SER A 30 -3.099 4.388 -5.410 1.00 0.00 O ATOM 0 H SER A 30 -1.823 4.221 -3.797 1.00 0.00 H new ATOM 0 HA SER A 30 -3.540 6.313 -2.697 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.570 5.812 -5.099 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.927 6.417 -5.034 1.00 0.00 H new ATOM 0 HG SER A 30 -3.111 4.519 -6.381 1.00 0.00 H new ATOM 403 N THR A 31 -4.993 4.447 -1.496 1.00 0.00 N ATOM 404 CA THR A 31 -6.203 3.729 -0.997 1.00 0.00 C ATOM 405 C THR A 31 -6.696 4.372 0.311 1.00 0.00 C ATOM 406 O THR A 31 -6.803 3.717 1.333 1.00 0.00 O ATOM 407 CB THR A 31 -5.758 2.276 -0.752 1.00 0.00 C ATOM 408 OG1 THR A 31 -4.691 1.928 -1.628 1.00 0.00 O ATOM 409 CG2 THR A 31 -6.941 1.346 -0.995 1.00 0.00 C ATOM 0 H THR A 31 -4.353 4.772 -0.771 1.00 0.00 H new ATOM 0 HA THR A 31 -7.026 3.777 -1.710 1.00 0.00 H new ATOM 0 HB THR A 31 -5.410 2.178 0.276 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.961 1.170 -2.187 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.634 0.314 -0.824 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.751 1.602 -0.312 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.285 1.456 -2.023 1.00 0.00 H new ATOM 417 N ASN A 32 -6.998 5.648 0.287 1.00 0.00 N ATOM 418 CA ASN A 32 -7.490 6.325 1.533 1.00 0.00 C ATOM 419 C ASN A 32 -8.357 7.552 1.191 1.00 0.00 C ATOM 420 O ASN A 32 -8.324 8.556 1.876 1.00 0.00 O ATOM 421 CB ASN A 32 -6.225 6.760 2.274 1.00 0.00 C ATOM 422 CG ASN A 32 -6.580 7.195 3.701 1.00 0.00 C ATOM 423 OD1 ASN A 32 -7.259 6.488 4.419 1.00 0.00 O ATOM 424 ND2 ASN A 32 -6.137 8.333 4.148 1.00 0.00 N ATOM 0 H ASN A 32 -6.926 6.248 -0.535 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.114 5.661 2.131 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.509 5.939 2.302 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.746 7.582 1.742 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.360 8.629 5.098 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.567 8.929 3.548 1.00 0.00 H new ATOM 431 N TRP A 33 -9.132 7.478 0.143 1.00 0.00 N ATOM 432 CA TRP A 33 -10.001 8.642 -0.232 1.00 0.00 C ATOM 433 C TRP A 33 -11.188 8.173 -1.073 1.00 0.00 C ATOM 434 O TRP A 33 -12.315 8.559 -0.836 1.00 0.00 O ATOM 435 CB TRP A 33 -9.134 9.637 -1.041 1.00 0.00 C ATOM 436 CG TRP A 33 -7.839 9.020 -1.490 1.00 0.00 C ATOM 437 CD1 TRP A 33 -7.685 8.235 -2.576 1.00 0.00 C ATOM 438 CD2 TRP A 33 -6.528 9.130 -0.876 1.00 0.00 C ATOM 439 NE1 TRP A 33 -6.361 7.852 -2.670 1.00 0.00 N ATOM 440 CE2 TRP A 33 -5.604 8.384 -1.648 1.00 0.00 C ATOM 441 CE3 TRP A 33 -6.055 9.807 0.269 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -4.256 8.310 -1.296 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -4.700 9.732 0.626 1.00 0.00 C ATOM 444 CH2 TRP A 33 -3.799 8.989 -0.158 1.00 0.00 C ATOM 0 H TRP A 33 -9.204 6.667 -0.471 1.00 0.00 H new ATOM 0 HA TRP A 33 -10.396 9.121 0.664 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.693 9.980 -1.912 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -8.925 10.515 -0.430 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.470 7.952 -3.261 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.989 7.250 -3.405 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.739 10.385 0.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.569 7.733 -1.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -4.347 10.247 1.507 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -2.756 8.942 0.117 1.00 0.00 H new ATOM 455 N ILE A 34 -10.938 7.350 -2.057 1.00 0.00 N ATOM 456 CA ILE A 34 -12.046 6.848 -2.929 1.00 0.00 C ATOM 457 C ILE A 34 -12.166 5.315 -2.838 1.00 0.00 C ATOM 458 O ILE A 34 -13.225 4.755 -3.063 1.00 0.00 O ATOM 459 CB ILE A 34 -11.671 7.276 -4.359 1.00 0.00 C ATOM 460 CG1 ILE A 34 -10.444 6.493 -4.845 1.00 0.00 C ATOM 461 CG2 ILE A 34 -11.361 8.775 -4.386 1.00 0.00 C ATOM 462 CD1 ILE A 34 -10.195 6.807 -6.322 1.00 0.00 C ATOM 0 H ILE A 34 -10.010 7.001 -2.297 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.010 7.254 -2.623 1.00 0.00 H new ATOM 0 HB ILE A 34 -12.512 7.064 -5.019 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.569 6.761 -4.252 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.605 5.423 -4.711 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -11.096 9.074 -5.400 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.238 9.334 -4.061 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -10.527 8.986 -3.716 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.324 6.252 -6.670 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -11.067 6.517 -6.908 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -10.016 7.876 -6.442 1.00 0.00 H new ATOM 474 N LEU A 35 -11.089 4.638 -2.523 1.00 0.00 N ATOM 475 CA LEU A 35 -11.126 3.149 -2.430 1.00 0.00 C ATOM 476 C LEU A 35 -10.750 2.699 -1.012 1.00 0.00 C ATOM 477 O LEU A 35 -9.686 3.033 -0.523 1.00 0.00 O ATOM 478 CB LEU A 35 -10.085 2.656 -3.445 1.00 0.00 C ATOM 479 CG LEU A 35 -10.689 2.669 -4.851 1.00 0.00 C ATOM 480 CD1 LEU A 35 -9.581 2.849 -5.887 1.00 0.00 C ATOM 481 CD2 LEU A 35 -11.398 1.339 -5.110 1.00 0.00 C ATOM 0 H LEU A 35 -10.181 5.058 -2.325 1.00 0.00 H new ATOM 0 HA LEU A 35 -12.118 2.748 -2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -9.201 3.293 -3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.761 1.648 -3.187 1.00 0.00 H new ATOM 0 HG LEU A 35 -11.400 3.492 -4.928 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -10.015 2.858 -6.887 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -9.065 3.792 -5.708 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -8.871 2.026 -5.807 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -11.829 1.345 -6.111 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -10.680 0.522 -5.029 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -12.190 1.200 -4.374 1.00 0.00 H new ATOM 493 N PRO A 36 -11.634 1.953 -0.394 1.00 0.00 N ATOM 494 CA PRO A 36 -11.381 1.466 0.985 1.00 0.00 C ATOM 495 C PRO A 36 -10.303 0.371 0.983 1.00 0.00 C ATOM 496 O PRO A 36 -10.349 -0.560 0.197 1.00 0.00 O ATOM 497 CB PRO A 36 -12.734 0.908 1.423 1.00 0.00 C ATOM 498 CG PRO A 36 -13.440 0.554 0.151 1.00 0.00 C ATOM 499 CD PRO A 36 -12.935 1.498 -0.910 1.00 0.00 C ATOM 0 HA PRO A 36 -11.013 2.244 1.653 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.612 0.034 2.062 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.298 1.645 1.995 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.239 -0.481 -0.126 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.519 0.649 0.270 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.829 0.997 -1.872 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.619 2.333 -1.059 1.00 0.00 H new ATOM 507 N GLY A 37 -9.334 0.479 1.853 1.00 0.00 N ATOM 508 CA GLY A 37 -8.255 -0.546 1.904 1.00 0.00 C ATOM 509 C GLY A 37 -7.468 -0.402 3.209 1.00 0.00 C ATOM 510 O GLY A 37 -7.563 -1.230 4.089 1.00 0.00 O ATOM 0 H GLY A 37 -9.245 1.235 2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.686 -1.545 1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.587 -0.428 1.050 1.00 0.00 H new ATOM 514 N CYS A 38 -6.690 0.638 3.349 1.00 0.00 N ATOM 515 CA CYS A 38 -5.899 0.808 4.605 1.00 0.00 C ATOM 516 C CYS A 38 -5.736 2.293 4.925 1.00 0.00 C ATOM 517 O CYS A 38 -5.075 3.021 4.210 1.00 0.00 O ATOM 518 CB CYS A 38 -4.542 0.159 4.307 1.00 0.00 C ATOM 519 SG CYS A 38 -3.865 0.812 2.753 1.00 0.00 S ATOM 0 H CYS A 38 -6.567 1.374 2.653 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.383 0.353 5.469 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.849 0.355 5.125 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.655 -0.923 4.237 1.00 0.00 H new ATOM 524 N SER A 39 -6.346 2.752 5.985 1.00 0.00 N ATOM 525 CA SER A 39 -6.233 4.201 6.335 1.00 0.00 C ATOM 526 C SER A 39 -4.792 4.553 6.725 1.00 0.00 C ATOM 527 O SER A 39 -4.341 4.229 7.807 1.00 0.00 O ATOM 528 CB SER A 39 -7.168 4.413 7.528 1.00 0.00 C ATOM 529 OG SER A 39 -7.389 5.807 7.704 1.00 0.00 O ATOM 0 H SER A 39 -6.914 2.192 6.621 1.00 0.00 H new ATOM 0 HA SER A 39 -6.500 4.836 5.490 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.115 3.900 7.359 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.730 3.985 8.430 1.00 0.00 H new ATOM 0 HG SER A 39 -6.547 6.243 7.952 1.00 0.00 H new ATOM 535 N THR A 40 -4.068 5.219 5.865 1.00 0.00 N ATOM 536 CA THR A 40 -2.661 5.595 6.205 1.00 0.00 C ATOM 537 C THR A 40 -2.663 6.871 7.069 1.00 0.00 C ATOM 538 O THR A 40 -2.088 7.884 6.707 1.00 0.00 O ATOM 539 CB THR A 40 -1.965 5.841 4.855 1.00 0.00 C ATOM 540 OG1 THR A 40 -2.749 5.299 3.789 1.00 0.00 O ATOM 541 CG2 THR A 40 -0.586 5.178 4.857 1.00 0.00 C ATOM 0 H THR A 40 -4.387 5.519 4.944 1.00 0.00 H new ATOM 0 HA THR A 40 -2.147 4.822 6.776 1.00 0.00 H new ATOM 0 HB THR A 40 -1.855 6.915 4.708 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.297 5.463 2.935 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.096 5.354 3.899 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.020 5.601 5.658 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.698 4.105 5.015 1.00 0.00 H new ATOM 549 N SER A 41 -3.315 6.835 8.202 1.00 0.00 N ATOM 550 CA SER A 41 -3.371 8.035 9.084 1.00 0.00 C ATOM 551 C SER A 41 -2.200 8.020 10.071 1.00 0.00 C ATOM 552 O SER A 41 -1.746 6.972 10.496 1.00 0.00 O ATOM 553 CB SER A 41 -4.710 7.919 9.830 1.00 0.00 C ATOM 554 OG SER A 41 -5.728 7.453 8.936 1.00 0.00 O ATOM 0 H SER A 41 -3.814 6.019 8.555 1.00 0.00 H new ATOM 0 HA SER A 41 -3.299 8.966 8.522 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.610 7.232 10.670 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.992 8.888 10.242 1.00 0.00 H new ATOM 0 HG SER A 41 -6.578 7.380 9.418 1.00 0.00 H new ATOM 560 N SER A 42 -1.710 9.170 10.435 1.00 0.00 N ATOM 561 CA SER A 42 -0.568 9.228 11.395 1.00 0.00 C ATOM 562 C SER A 42 -1.045 8.853 12.807 1.00 0.00 C ATOM 563 O SER A 42 -1.083 9.676 13.706 1.00 0.00 O ATOM 564 CB SER A 42 -0.077 10.679 11.343 1.00 0.00 C ATOM 565 OG SER A 42 -0.234 11.179 10.010 1.00 0.00 O ATOM 0 H SER A 42 -2.049 10.075 10.110 1.00 0.00 H new ATOM 0 HA SER A 42 0.228 8.528 11.140 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.643 11.293 12.044 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.969 10.733 11.644 1.00 0.00 H new ATOM 0 HG SER A 42 0.077 12.108 9.970 1.00 0.00 H new ATOM 571 N PHE A 43 -1.416 7.618 13.008 1.00 0.00 N ATOM 572 CA PHE A 43 -1.891 7.192 14.356 1.00 0.00 C ATOM 573 C PHE A 43 -0.742 6.567 15.149 1.00 0.00 C ATOM 574 O PHE A 43 -0.530 6.900 16.298 1.00 0.00 O ATOM 575 CB PHE A 43 -2.992 6.163 14.092 1.00 0.00 C ATOM 576 CG PHE A 43 -4.339 6.846 14.117 1.00 0.00 C ATOM 577 CD1 PHE A 43 -4.584 7.946 13.284 1.00 0.00 C ATOM 578 CD2 PHE A 43 -5.346 6.384 14.975 1.00 0.00 C ATOM 579 CE1 PHE A 43 -5.830 8.581 13.308 1.00 0.00 C ATOM 580 CE2 PHE A 43 -6.593 7.021 14.998 1.00 0.00 C ATOM 581 CZ PHE A 43 -6.834 8.119 14.164 1.00 0.00 C ATOM 0 H PHE A 43 -1.411 6.886 12.298 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.260 8.032 14.945 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.833 5.685 13.125 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -2.957 5.377 14.846 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -3.809 8.304 12.622 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.160 5.537 15.619 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -6.016 9.428 12.665 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -7.369 6.665 15.659 1.00 0.00 H new ATOM 0 HZ PHE A 43 -7.796 8.609 14.182 1.00 0.00 H new HETATM 591 N DPN A 44 0.003 5.672 14.537 1.00 0.00 N HETATM 592 CA DPN A 44 1.159 5.014 15.232 1.00 0.00 C HETATM 593 C DPN A 44 2.250 6.050 15.546 1.00 0.00 C HETATM 594 O DPN A 44 3.303 6.051 14.937 1.00 0.00 O HETATM 595 CB DPN A 44 0.587 4.401 16.522 1.00 0.00 C HETATM 596 CG DPN A 44 0.932 2.930 16.584 1.00 0.00 C HETATM 597 CD1 DPN A 44 0.182 2.002 15.850 1.00 0.00 C HETATM 598 CD2 DPN A 44 2.004 2.498 17.372 1.00 0.00 C HETATM 599 CE1 DPN A 44 0.507 0.642 15.905 1.00 0.00 C HETATM 600 CE2 DPN A 44 2.329 1.138 17.427 1.00 0.00 C HETATM 601 CZ DPN A 44 1.579 0.209 16.693 1.00 0.00 C HETATM 0 HZ DPN A 44 1.831 -0.851 16.736 1.00 0.00 H new HETATM 0 HE2 DPN A 44 3.165 0.801 18.040 1.00 0.00 H new HETATM 0 HE1 DPN A 44 -0.075 -0.081 15.333 1.00 0.00 H new HETATM 0 HD2 DPN A 44 2.586 3.221 17.943 1.00 0.00 H new HETATM 0 HD1 DPN A 44 -0.654 2.339 15.237 1.00 0.00 H new HETATM 0 HB3 DPN A 44 0.993 4.917 17.392 1.00 0.00 H new HETATM 0 HB2 DPN A 44 -0.495 4.532 16.550 1.00 0.00 H new HETATM 0 HA DPN A 44 1.623 4.248 14.610 1.00 0.00 H new ATOM 611 N LYS A 45 2.003 6.930 16.481 1.00 0.00 N ATOM 612 CA LYS A 45 3.018 7.972 16.831 1.00 0.00 C ATOM 613 C LYS A 45 3.766 7.579 18.111 1.00 0.00 C ATOM 614 O LYS A 45 3.524 6.531 18.680 1.00 0.00 O ATOM 615 CB LYS A 45 2.212 9.260 17.044 1.00 0.00 C ATOM 616 CG LYS A 45 1.238 9.084 18.216 1.00 0.00 C ATOM 617 CD LYS A 45 1.662 9.984 19.379 1.00 0.00 C ATOM 618 CE LYS A 45 0.737 9.748 20.577 1.00 0.00 C ATOM 619 NZ LYS A 45 -0.483 10.568 20.312 1.00 0.00 N ATOM 0 H LYS A 45 1.138 6.973 17.021 1.00 0.00 H new ATOM 0 HA LYS A 45 3.772 8.091 16.053 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.887 10.092 17.244 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.661 9.508 16.137 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.225 9.334 17.900 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.224 8.042 18.536 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.695 9.773 19.657 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.621 11.030 19.076 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.485 8.692 20.676 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.217 10.050 21.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.104 10.546 21.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.205 11.550 20.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.991 10.180 19.492 1.00 0.00 H new ATOM 633 N ILE A 46 4.666 8.417 18.559 1.00 0.00 N ATOM 634 CA ILE A 46 5.438 8.111 19.802 1.00 0.00 C ATOM 635 C ILE A 46 5.485 9.353 20.703 1.00 0.00 C ATOM 636 O ILE A 46 5.956 10.383 20.244 1.00 0.00 O ATOM 637 CB ILE A 46 6.847 7.725 19.324 1.00 0.00 C ATOM 638 CG1 ILE A 46 6.753 6.577 18.312 1.00 0.00 C ATOM 639 CG2 ILE A 46 7.687 7.269 20.519 1.00 0.00 C ATOM 640 CD1 ILE A 46 8.156 6.154 17.877 1.00 0.00 C ATOM 641 OXT ILE A 46 5.029 9.257 21.827 1.00 0.00 O ATOM 0 H ILE A 46 4.901 9.305 18.115 1.00 0.00 H new ATOM 0 HA ILE A 46 4.985 7.310 20.386 1.00 0.00 H new ATOM 0 HB ILE A 46 7.314 8.591 18.854 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.229 5.730 18.756 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.173 6.891 17.445 1.00 0.00 H new ATOM 0 HG21 ILE A 46 8.686 6.996 20.179 1.00 0.00 H new ATOM 0 HG22 ILE A 46 7.760 8.080 21.243 1.00 0.00 H new ATOM 0 HG23 ILE A 46 7.214 6.406 20.988 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.083 5.338 17.158 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.664 7.000 17.415 1.00 0.00 H new ATOM 0 HD13 ILE A 46 8.722 5.822 18.747 1.00 0.00 H new TER 653 ILE A 46