USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 292 hydrogens (9 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 35 SME H2 : A 35 SME N : A 34 LEU C :(H bumps) USER MOD NoAdj-H: A 35 SME H : A 35 SME N : A 34 LEU C :(H bumps) USER MOD Set 1.1: A 14 HIS : no HD1:sc= -2.19 K(o=-3.3,f=-1.2) USER MOD Set 1.2: A 15 GLN : amide:sc= -1.16 K(o=-3.3,f=-1.2) USER MOD Set 1.3: A 16 LYS NZ :NH3+ 132:sc= 0.0217 (180deg=-1.72) USER MOD Set 2.1: A 6 HIS : no HD1:sc= -0.689 K(o=-1.1,f=-0.35) USER MOD Set 2.2: A 8 SER OG : rot -110:sc= -0.411 USER MOD Single : A 1 ASP N :NH3+ -100:sc= 0.0804 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -2.2 K(o=-2.2,f=-6.5!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.263 X(o=-0.26,f=-0.17) USER MOD Single : A 28 LYS NZ :NH3+ 173:sc= 0.351 (180deg=0.283) USER MOD Single : A 35 SME CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.330 22.834 -10.887 1.00 0.00 N ATOM 2 CA ASP A 1 -5.218 21.995 -11.418 1.00 0.00 C ATOM 3 C ASP A 1 -5.331 20.567 -10.862 1.00 0.00 C ATOM 4 O ASP A 1 -5.929 20.349 -9.826 1.00 0.00 O ATOM 5 CB ASP A 1 -3.861 22.609 -11.003 1.00 0.00 C ATOM 6 CG ASP A 1 -2.704 21.775 -11.585 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.449 21.948 -12.766 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.143 21.009 -10.817 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.079 22.913 -11.605 1.00 0.00 H new ATOM 0 H2 ASP A 1 -6.718 22.393 -10.029 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.970 23.782 -10.657 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.282 21.961 -12.506 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.794 23.637 -11.359 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -3.785 22.642 -9.916 1.00 0.00 H new ATOM 15 N ALA A 2 -4.743 19.643 -11.584 1.00 0.00 N ATOM 16 CA ALA A 2 -4.752 18.194 -11.194 1.00 0.00 C ATOM 17 C ALA A 2 -6.167 17.692 -10.853 1.00 0.00 C ATOM 18 O ALA A 2 -6.366 16.923 -9.930 1.00 0.00 O ATOM 19 CB ALA A 2 -3.799 18.019 -9.986 1.00 0.00 C ATOM 0 H ALA A 2 -4.243 19.838 -12.452 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.413 17.594 -12.039 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.786 16.973 -9.681 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.792 18.327 -10.269 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.147 18.635 -9.156 1.00 0.00 H new ATOM 25 N GLU A 3 -7.109 18.160 -11.630 1.00 0.00 N ATOM 26 CA GLU A 3 -8.536 17.783 -11.448 1.00 0.00 C ATOM 27 C GLU A 3 -8.851 16.570 -12.339 1.00 0.00 C ATOM 28 O GLU A 3 -9.611 16.647 -13.286 1.00 0.00 O ATOM 29 CB GLU A 3 -9.419 19.011 -11.816 1.00 0.00 C ATOM 30 CG GLU A 3 -10.771 18.937 -11.064 1.00 0.00 C ATOM 31 CD GLU A 3 -11.631 17.780 -11.615 1.00 0.00 C ATOM 32 OE1 GLU A 3 -12.257 18.008 -12.637 1.00 0.00 O ATOM 33 OE2 GLU A 3 -11.611 16.734 -10.986 1.00 0.00 O ATOM 0 H GLU A 3 -6.940 18.805 -12.402 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.742 17.504 -10.415 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -8.899 19.933 -11.557 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.593 19.035 -12.892 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -10.594 18.791 -9.998 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.307 19.880 -11.172 1.00 0.00 H new ATOM 40 N PHE A 4 -8.235 15.471 -11.995 1.00 0.00 N ATOM 41 CA PHE A 4 -8.438 14.208 -12.760 1.00 0.00 C ATOM 42 C PHE A 4 -9.828 13.622 -12.461 1.00 0.00 C ATOM 43 O PHE A 4 -10.340 13.755 -11.366 1.00 0.00 O ATOM 44 CB PHE A 4 -7.330 13.207 -12.363 1.00 0.00 C ATOM 45 CG PHE A 4 -7.334 12.948 -10.845 1.00 0.00 C ATOM 46 CD1 PHE A 4 -8.106 11.933 -10.308 1.00 0.00 C ATOM 47 CD2 PHE A 4 -6.569 13.729 -9.999 1.00 0.00 C ATOM 48 CE1 PHE A 4 -8.113 11.705 -8.950 1.00 0.00 C ATOM 49 CE2 PHE A 4 -6.575 13.501 -8.639 1.00 0.00 C ATOM 50 CZ PHE A 4 -7.349 12.489 -8.113 1.00 0.00 C ATOM 0 H PHE A 4 -7.592 15.394 -11.207 1.00 0.00 H new ATOM 0 HA PHE A 4 -8.382 14.409 -13.830 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -7.477 12.267 -12.896 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.358 13.597 -12.666 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -8.707 11.315 -10.959 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.962 14.524 -10.406 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -8.718 10.910 -8.540 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.973 14.115 -7.986 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.357 12.311 -7.048 1.00 0.00 H new ATOM 60 N ARG A 5 -10.390 12.993 -13.461 1.00 0.00 N ATOM 61 CA ARG A 5 -11.729 12.367 -13.343 1.00 0.00 C ATOM 62 C ARG A 5 -11.585 10.969 -12.727 1.00 0.00 C ATOM 63 O ARG A 5 -11.116 10.846 -11.613 1.00 0.00 O ATOM 64 CB ARG A 5 -12.336 12.359 -14.775 1.00 0.00 C ATOM 65 CG ARG A 5 -12.621 13.814 -15.216 1.00 0.00 C ATOM 66 CD ARG A 5 -13.190 13.827 -16.646 1.00 0.00 C ATOM 67 NE ARG A 5 -12.100 13.438 -17.596 1.00 0.00 N ATOM 68 CZ ARG A 5 -12.293 13.438 -18.893 1.00 0.00 C ATOM 69 NH1 ARG A 5 -13.449 13.782 -19.393 1.00 0.00 N ATOM 70 NH2 ARG A 5 -11.300 13.084 -19.661 1.00 0.00 N ATOM 0 H ARG A 5 -9.958 12.888 -14.379 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.400 12.914 -12.680 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.646 11.884 -15.472 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.256 11.775 -14.789 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.329 14.279 -14.530 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.704 14.402 -15.175 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.027 13.134 -16.726 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.571 14.818 -16.893 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.189 13.167 -17.227 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.212 14.054 -18.773 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.589 13.779 -20.403 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.406 12.818 -19.248 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.418 13.073 -20.674 1.00 0.00 H new ATOM 84 N HIS A 6 -11.993 9.991 -13.491 1.00 0.00 N ATOM 85 CA HIS A 6 -11.965 8.534 -13.138 1.00 0.00 C ATOM 86 C HIS A 6 -11.827 8.279 -11.621 1.00 0.00 C ATOM 87 O HIS A 6 -10.853 7.740 -11.131 1.00 0.00 O ATOM 88 CB HIS A 6 -10.818 7.962 -13.964 1.00 0.00 C ATOM 89 CG HIS A 6 -10.525 6.493 -13.633 1.00 0.00 C ATOM 90 ND1 HIS A 6 -11.393 5.535 -13.680 1.00 0.00 N ATOM 91 CD2 HIS A 6 -9.354 5.872 -13.235 1.00 0.00 C ATOM 92 CE1 HIS A 6 -10.829 4.420 -13.345 1.00 0.00 C ATOM 93 NE2 HIS A 6 -9.560 4.582 -13.061 1.00 0.00 N ATOM 0 H HIS A 6 -12.376 10.159 -14.421 1.00 0.00 H new ATOM 0 HA HIS A 6 -12.908 8.040 -13.373 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -11.059 8.050 -15.023 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -9.920 8.555 -13.791 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -8.408 6.372 -13.088 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -11.342 3.470 -13.304 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -8.886 3.873 -12.772 1.00 0.00 H new ATOM 101 N ASP A 7 -12.857 8.704 -10.936 1.00 0.00 N ATOM 102 CA ASP A 7 -12.941 8.567 -9.457 1.00 0.00 C ATOM 103 C ASP A 7 -12.984 7.095 -9.015 1.00 0.00 C ATOM 104 O ASP A 7 -14.029 6.475 -8.967 1.00 0.00 O ATOM 105 CB ASP A 7 -14.204 9.333 -9.001 1.00 0.00 C ATOM 106 CG ASP A 7 -13.960 10.851 -9.146 1.00 0.00 C ATOM 107 OD1 ASP A 7 -13.849 11.284 -10.284 1.00 0.00 O ATOM 108 OD2 ASP A 7 -13.900 11.499 -8.113 1.00 0.00 O ATOM 0 H ASP A 7 -13.668 9.155 -11.359 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.049 8.985 -8.991 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.063 9.032 -9.601 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.438 9.088 -7.965 1.00 0.00 H new ATOM 113 N SER A 8 -11.813 6.598 -8.708 1.00 0.00 N ATOM 114 CA SER A 8 -11.624 5.193 -8.252 1.00 0.00 C ATOM 115 C SER A 8 -11.114 5.266 -6.808 1.00 0.00 C ATOM 116 O SER A 8 -10.102 5.889 -6.552 1.00 0.00 O ATOM 117 CB SER A 8 -10.596 4.513 -9.172 1.00 0.00 C ATOM 118 OG SER A 8 -11.176 4.629 -10.464 1.00 0.00 O ATOM 0 H SER A 8 -10.947 7.134 -8.758 1.00 0.00 H new ATOM 0 HA SER A 8 -12.546 4.614 -8.292 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.625 5.006 -9.122 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.438 3.471 -8.895 1.00 0.00 H new ATOM 0 HG SER A 8 -11.462 3.745 -10.775 1.00 0.00 H new ATOM 124 N GLY A 9 -11.824 4.632 -5.905 1.00 0.00 N ATOM 125 CA GLY A 9 -11.416 4.647 -4.461 1.00 0.00 C ATOM 126 C GLY A 9 -11.490 6.099 -3.967 1.00 0.00 C ATOM 127 O GLY A 9 -10.635 6.568 -3.242 1.00 0.00 O ATOM 0 H GLY A 9 -12.672 4.102 -6.106 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.074 4.009 -3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.405 4.255 -4.346 1.00 0.00 H new ATOM 131 N TYR A 10 -12.543 6.748 -4.399 1.00 0.00 N ATOM 132 CA TYR A 10 -12.821 8.167 -4.056 1.00 0.00 C ATOM 133 C TYR A 10 -13.849 8.168 -2.929 1.00 0.00 C ATOM 134 O TYR A 10 -14.916 8.744 -3.032 1.00 0.00 O ATOM 135 CB TYR A 10 -13.343 8.855 -5.348 1.00 0.00 C ATOM 136 CG TYR A 10 -12.718 10.248 -5.508 1.00 0.00 C ATOM 137 CD1 TYR A 10 -13.274 11.346 -4.881 1.00 0.00 C ATOM 138 CD2 TYR A 10 -11.592 10.422 -6.288 1.00 0.00 C ATOM 139 CE1 TYR A 10 -12.712 12.596 -5.031 1.00 0.00 C ATOM 140 CE2 TYR A 10 -11.032 11.673 -6.438 1.00 0.00 C ATOM 141 CZ TYR A 10 -11.587 12.767 -5.811 1.00 0.00 C ATOM 142 OH TYR A 10 -11.023 14.017 -5.963 1.00 0.00 O ATOM 0 H TYR A 10 -13.249 6.327 -5.002 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.943 8.713 -3.711 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.103 8.241 -6.216 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.429 8.940 -5.308 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.155 11.224 -4.269 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.147 9.572 -6.784 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.155 13.447 -4.535 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.152 11.796 -7.052 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.237 13.953 -6.544 1.00 0.00 H new ATOM 152 N GLU A 11 -13.472 7.505 -1.865 1.00 0.00 N ATOM 153 CA GLU A 11 -14.371 7.413 -0.690 1.00 0.00 C ATOM 154 C GLU A 11 -13.610 7.022 0.582 1.00 0.00 C ATOM 155 O GLU A 11 -13.486 7.826 1.485 1.00 0.00 O ATOM 156 CB GLU A 11 -15.472 6.375 -1.037 1.00 0.00 C ATOM 157 CG GLU A 11 -16.851 6.960 -0.695 1.00 0.00 C ATOM 158 CD GLU A 11 -17.077 6.870 0.827 1.00 0.00 C ATOM 159 OE1 GLU A 11 -16.617 7.778 1.503 1.00 0.00 O ATOM 160 OE2 GLU A 11 -17.696 5.899 1.230 1.00 0.00 O ATOM 0 H GLU A 11 -12.578 7.025 -1.765 1.00 0.00 H new ATOM 0 HA GLU A 11 -14.815 8.386 -0.480 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -15.426 6.119 -2.096 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.307 5.453 -0.479 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -16.910 7.998 -1.023 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -17.632 6.414 -1.224 1.00 0.00 H new ATOM 167 N VAL A 12 -13.125 5.805 0.617 1.00 0.00 N ATOM 168 CA VAL A 12 -12.367 5.301 1.795 1.00 0.00 C ATOM 169 C VAL A 12 -11.110 4.550 1.328 1.00 0.00 C ATOM 170 O VAL A 12 -11.034 4.087 0.206 1.00 0.00 O ATOM 171 CB VAL A 12 -13.290 4.358 2.611 1.00 0.00 C ATOM 172 CG1 VAL A 12 -12.679 4.090 4.007 1.00 0.00 C ATOM 173 CG2 VAL A 12 -14.694 4.985 2.798 1.00 0.00 C ATOM 0 H VAL A 12 -13.227 5.129 -0.140 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.052 6.135 2.422 1.00 0.00 H new ATOM 0 HB VAL A 12 -13.383 3.423 2.058 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -13.336 3.427 4.570 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -11.702 3.621 3.892 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.569 5.033 4.543 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -15.323 4.305 3.373 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -14.602 5.932 3.330 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -15.147 5.160 1.822 1.00 0.00 H new ATOM 183 N HIS A 13 -10.166 4.463 2.230 1.00 0.00 N ATOM 184 CA HIS A 13 -8.869 3.777 1.981 1.00 0.00 C ATOM 185 C HIS A 13 -8.582 2.851 3.179 1.00 0.00 C ATOM 186 O HIS A 13 -7.496 2.831 3.725 1.00 0.00 O ATOM 187 CB HIS A 13 -7.800 4.879 1.813 1.00 0.00 C ATOM 188 CG HIS A 13 -6.401 4.307 1.519 1.00 0.00 C ATOM 189 ND1 HIS A 13 -5.324 5.019 1.480 1.00 0.00 N ATOM 190 CD2 HIS A 13 -5.962 3.017 1.252 1.00 0.00 C ATOM 191 CE1 HIS A 13 -4.306 4.264 1.217 1.00 0.00 C ATOM 192 NE2 HIS A 13 -4.658 3.012 1.067 1.00 0.00 N ATOM 0 H HIS A 13 -10.249 4.858 3.167 1.00 0.00 H new ATOM 0 HA HIS A 13 -8.876 3.160 1.082 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.094 5.545 1.002 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.759 5.481 2.720 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -5.282 6.026 1.634 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.597 2.145 1.203 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -3.291 4.623 1.132 1.00 0.00 H new ATOM 200 N HIS A 14 -9.586 2.100 3.550 1.00 0.00 N ATOM 201 CA HIS A 14 -9.469 1.149 4.696 1.00 0.00 C ATOM 202 C HIS A 14 -8.919 -0.216 4.239 1.00 0.00 C ATOM 203 O HIS A 14 -9.332 -1.252 4.726 1.00 0.00 O ATOM 204 CB HIS A 14 -10.876 1.018 5.318 1.00 0.00 C ATOM 205 CG HIS A 14 -11.814 0.285 4.346 1.00 0.00 C ATOM 206 ND1 HIS A 14 -12.247 -0.921 4.514 1.00 0.00 N ATOM 207 CD2 HIS A 14 -12.381 0.686 3.149 1.00 0.00 C ATOM 208 CE1 HIS A 14 -13.012 -1.252 3.523 1.00 0.00 C ATOM 209 NE2 HIS A 14 -13.123 -0.282 2.650 1.00 0.00 N ATOM 0 H HIS A 14 -10.500 2.106 3.098 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.761 1.523 5.436 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.817 0.473 6.260 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -11.275 2.006 5.546 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -12.236 1.653 2.690 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -13.499 -2.211 3.428 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -13.660 -0.277 1.783 1.00 0.00 H new ATOM 217 N GLN A 15 -7.995 -0.162 3.315 1.00 0.00 N ATOM 218 CA GLN A 15 -7.367 -1.395 2.766 1.00 0.00 C ATOM 219 C GLN A 15 -5.843 -1.229 2.650 1.00 0.00 C ATOM 220 O GLN A 15 -5.114 -1.588 3.554 1.00 0.00 O ATOM 221 CB GLN A 15 -7.988 -1.685 1.374 1.00 0.00 C ATOM 222 CG GLN A 15 -9.430 -2.225 1.514 1.00 0.00 C ATOM 223 CD GLN A 15 -10.266 -1.708 0.339 1.00 0.00 C ATOM 224 OE1 GLN A 15 -10.208 -2.227 -0.758 1.00 0.00 O ATOM 225 NE2 GLN A 15 -11.055 -0.687 0.527 1.00 0.00 N ATOM 0 H GLN A 15 -7.644 0.706 2.911 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.556 -2.231 3.440 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.993 -0.773 0.777 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.374 -2.411 0.842 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.426 -3.315 1.524 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.865 -1.900 2.459 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.109 -0.246 1.445 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.618 -0.329 -0.244 1.00 0.00 H new ATOM 234 N LYS A 16 -5.404 -0.678 1.543 1.00 0.00 N ATOM 235 CA LYS A 16 -3.947 -0.455 1.283 1.00 0.00 C ATOM 236 C LYS A 16 -3.242 0.304 2.414 1.00 0.00 C ATOM 237 O LYS A 16 -2.030 0.283 2.506 1.00 0.00 O ATOM 238 CB LYS A 16 -3.815 0.315 -0.054 1.00 0.00 C ATOM 239 CG LYS A 16 -3.702 -0.671 -1.250 1.00 0.00 C ATOM 240 CD LYS A 16 -4.945 -1.602 -1.364 1.00 0.00 C ATOM 241 CE LYS A 16 -6.199 -0.796 -1.767 1.00 0.00 C ATOM 242 NZ LYS A 16 -7.384 -1.699 -1.831 1.00 0.00 N ATOM 0 H LYS A 16 -6.014 -0.365 0.788 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.454 -1.425 1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.680 0.964 -0.192 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.936 0.958 -0.023 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.587 -0.106 -2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.804 -1.279 -1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.755 -2.381 -2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.119 -2.102 -0.411 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.377 0.001 -1.045 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.041 -0.320 -2.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.177 -1.268 -1.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.655 -1.846 -2.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.147 -2.614 -1.398 1.00 0.00 H new ATOM 256 N LEU A 17 -4.025 0.953 3.242 1.00 0.00 N ATOM 257 CA LEU A 17 -3.468 1.732 4.395 1.00 0.00 C ATOM 258 C LEU A 17 -2.446 0.886 5.176 1.00 0.00 C ATOM 259 O LEU A 17 -1.470 1.407 5.681 1.00 0.00 O ATOM 260 CB LEU A 17 -4.632 2.145 5.335 1.00 0.00 C ATOM 261 CG LEU A 17 -4.512 3.624 5.818 1.00 0.00 C ATOM 262 CD1 LEU A 17 -3.167 3.869 6.542 1.00 0.00 C ATOM 263 CD2 LEU A 17 -4.656 4.606 4.634 1.00 0.00 C ATOM 0 H LEU A 17 -5.042 0.977 3.167 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.962 2.620 4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.580 2.012 4.814 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.648 1.483 6.201 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.324 3.802 6.523 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.113 4.908 6.867 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.096 3.213 7.410 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.343 3.658 5.860 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.569 5.630 4.998 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.871 4.412 3.903 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.630 4.470 4.165 1.00 0.00 H new ATOM 275 N VAL A 18 -2.703 -0.399 5.244 1.00 0.00 N ATOM 276 CA VAL A 18 -1.793 -1.323 5.967 1.00 0.00 C ATOM 277 C VAL A 18 -0.384 -1.257 5.358 1.00 0.00 C ATOM 278 O VAL A 18 0.561 -0.893 6.026 1.00 0.00 O ATOM 279 CB VAL A 18 -2.403 -2.757 5.877 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.769 -2.739 6.580 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.621 -3.217 4.415 1.00 0.00 C ATOM 0 H VAL A 18 -3.517 -0.845 4.821 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.697 -1.041 7.015 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.704 -3.449 6.346 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.217 -3.732 6.531 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.638 -2.452 7.623 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.423 -2.021 6.086 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.047 -4.220 4.409 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.304 -2.530 3.915 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.666 -3.225 3.890 1.00 0.00 H new ATOM 291 N PHE A 19 -0.275 -1.596 4.099 1.00 0.00 N ATOM 292 CA PHE A 19 1.043 -1.574 3.393 1.00 0.00 C ATOM 293 C PHE A 19 1.671 -0.176 3.480 1.00 0.00 C ATOM 294 O PHE A 19 2.860 -0.025 3.680 1.00 0.00 O ATOM 295 CB PHE A 19 0.814 -1.968 1.919 1.00 0.00 C ATOM 296 CG PHE A 19 -0.075 -3.222 1.842 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.324 -4.415 2.421 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.291 -3.168 1.188 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.483 -5.532 2.344 1.00 0.00 C ATOM 300 CE2 PHE A 19 -2.098 -4.283 1.112 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.694 -5.466 1.690 1.00 0.00 C ATOM 0 H PHE A 19 -1.060 -1.893 3.519 1.00 0.00 H new ATOM 0 HA PHE A 19 1.727 -2.280 3.863 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.343 -1.144 1.383 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.770 -2.159 1.432 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.272 -4.472 2.936 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.612 -2.243 0.732 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.165 -6.459 2.797 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.047 -4.229 0.599 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.325 -6.340 1.631 1.00 0.00 H new ATOM 311 N PHE A 20 0.821 0.807 3.323 1.00 0.00 N ATOM 312 CA PHE A 20 1.239 2.240 3.377 1.00 0.00 C ATOM 313 C PHE A 20 2.172 2.580 4.558 1.00 0.00 C ATOM 314 O PHE A 20 2.900 3.551 4.485 1.00 0.00 O ATOM 315 CB PHE A 20 -0.036 3.107 3.451 1.00 0.00 C ATOM 316 CG PHE A 20 0.041 4.241 2.421 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.677 5.430 2.729 1.00 0.00 C ATOM 318 CD2 PHE A 20 -0.529 4.085 1.170 1.00 0.00 C ATOM 319 CE1 PHE A 20 0.743 6.448 1.799 1.00 0.00 C ATOM 320 CE2 PHE A 20 -0.462 5.103 0.242 1.00 0.00 C ATOM 321 CZ PHE A 20 0.174 6.285 0.554 1.00 0.00 C ATOM 0 H PHE A 20 -0.176 0.670 3.155 1.00 0.00 H new ATOM 0 HA PHE A 20 1.819 2.445 2.477 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.916 2.492 3.262 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.146 3.521 4.453 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.125 5.563 3.703 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.029 3.161 0.919 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.241 7.374 2.047 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.909 4.973 -0.732 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.226 7.081 -0.174 1.00 0.00 H new ATOM 331 N ALA A 21 2.122 1.783 5.599 1.00 0.00 N ATOM 332 CA ALA A 21 2.978 2.009 6.798 1.00 0.00 C ATOM 333 C ALA A 21 3.851 0.785 7.073 1.00 0.00 C ATOM 334 O ALA A 21 5.005 0.907 7.435 1.00 0.00 O ATOM 335 CB ALA A 21 2.075 2.296 8.003 1.00 0.00 C ATOM 0 H ALA A 21 1.510 0.970 5.665 1.00 0.00 H new ATOM 0 HA ALA A 21 3.636 2.859 6.618 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.690 2.463 8.887 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.475 3.184 7.805 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.416 1.445 8.175 1.00 0.00 H new ATOM 341 N GLU A 22 3.276 -0.371 6.898 1.00 0.00 N ATOM 342 CA GLU A 22 4.022 -1.629 7.130 1.00 0.00 C ATOM 343 C GLU A 22 5.021 -1.860 6.005 1.00 0.00 C ATOM 344 O GLU A 22 6.192 -2.050 6.251 1.00 0.00 O ATOM 345 CB GLU A 22 3.028 -2.769 7.196 1.00 0.00 C ATOM 346 CG GLU A 22 2.023 -2.523 8.330 1.00 0.00 C ATOM 347 CD GLU A 22 0.642 -3.153 8.036 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.604 -4.204 7.413 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.317 -2.533 8.465 1.00 0.00 O ATOM 0 H GLU A 22 2.308 -0.495 6.600 1.00 0.00 H new ATOM 0 HA GLU A 22 4.576 -1.568 8.067 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.502 -2.859 6.246 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.552 -3.710 7.361 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.418 -2.935 9.258 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.906 -1.450 8.482 1.00 0.00 H new ATOM 356 N ASP A 23 4.538 -1.832 4.792 1.00 0.00 N ATOM 357 CA ASP A 23 5.441 -2.049 3.630 1.00 0.00 C ATOM 358 C ASP A 23 6.501 -0.970 3.473 1.00 0.00 C ATOM 359 O ASP A 23 7.602 -1.295 3.077 1.00 0.00 O ATOM 360 CB ASP A 23 4.609 -2.119 2.352 1.00 0.00 C ATOM 361 CG ASP A 23 5.162 -3.236 1.450 1.00 0.00 C ATOM 362 OD1 ASP A 23 6.210 -2.995 0.867 1.00 0.00 O ATOM 363 OD2 ASP A 23 4.510 -4.265 1.396 1.00 0.00 O ATOM 0 H ASP A 23 3.559 -1.668 4.558 1.00 0.00 H new ATOM 0 HA ASP A 23 5.967 -2.986 3.814 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.564 -2.314 2.594 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.642 -1.163 1.829 1.00 0.00 H new ATOM 368 N VAL A 24 6.177 0.269 3.768 1.00 0.00 N ATOM 369 CA VAL A 24 7.222 1.325 3.621 1.00 0.00 C ATOM 370 C VAL A 24 8.347 0.956 4.588 1.00 0.00 C ATOM 371 O VAL A 24 9.516 1.104 4.288 1.00 0.00 O ATOM 372 CB VAL A 24 6.621 2.704 3.966 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.531 3.009 2.941 1.00 0.00 C ATOM 374 CG2 VAL A 24 5.996 2.748 5.358 1.00 0.00 C ATOM 0 H VAL A 24 5.263 0.585 4.094 1.00 0.00 H new ATOM 0 HA VAL A 24 7.600 1.384 2.600 1.00 0.00 H new ATOM 0 HB VAL A 24 7.429 3.436 3.947 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.087 3.980 3.160 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.966 3.026 1.942 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.761 2.239 2.989 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.590 3.743 5.543 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.195 2.012 5.420 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.756 2.521 6.105 1.00 0.00 H new ATOM 384 N GLY A 25 7.917 0.480 5.731 1.00 0.00 N ATOM 385 CA GLY A 25 8.871 0.056 6.792 1.00 0.00 C ATOM 386 C GLY A 25 9.703 -1.109 6.230 1.00 0.00 C ATOM 387 O GLY A 25 10.918 -1.065 6.232 1.00 0.00 O ATOM 0 H GLY A 25 6.932 0.368 5.973 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.518 0.885 7.079 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.334 -0.254 7.688 1.00 0.00 H new ATOM 391 N SER A 26 9.000 -2.112 5.762 1.00 0.00 N ATOM 392 CA SER A 26 9.633 -3.325 5.176 1.00 0.00 C ATOM 393 C SER A 26 9.716 -3.119 3.656 1.00 0.00 C ATOM 394 O SER A 26 9.275 -3.944 2.878 1.00 0.00 O ATOM 395 CB SER A 26 8.760 -4.545 5.529 1.00 0.00 C ATOM 396 OG SER A 26 8.719 -4.541 6.949 1.00 0.00 O ATOM 0 H SER A 26 7.980 -2.135 5.765 1.00 0.00 H new ATOM 0 HA SER A 26 10.636 -3.493 5.568 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.761 -4.458 5.101 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.192 -5.469 5.145 1.00 0.00 H new ATOM 0 HG SER A 26 8.175 -5.294 7.263 1.00 0.00 H new ATOM 402 N ASN A 27 10.290 -1.998 3.290 1.00 0.00 N ATOM 403 CA ASN A 27 10.454 -1.634 1.850 1.00 0.00 C ATOM 404 C ASN A 27 11.097 -2.757 1.034 1.00 0.00 C ATOM 405 O ASN A 27 11.900 -3.522 1.534 1.00 0.00 O ATOM 406 CB ASN A 27 11.315 -0.358 1.742 1.00 0.00 C ATOM 407 CG ASN A 27 12.356 -0.285 2.845 1.00 0.00 C ATOM 408 OD1 ASN A 27 13.080 -1.223 3.117 1.00 0.00 O ATOM 409 ND2 ASN A 27 12.457 0.826 3.506 1.00 0.00 N ATOM 0 H ASN A 27 10.659 -1.307 3.944 1.00 0.00 H new ATOM 0 HA ASN A 27 9.460 -1.461 1.438 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.811 -0.335 0.772 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.671 0.520 1.791 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.144 0.913 4.255 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.849 1.613 3.277 1.00 0.00 H new ATOM 416 N LYS A 28 10.703 -2.803 -0.210 1.00 0.00 N ATOM 417 CA LYS A 28 11.216 -3.832 -1.159 1.00 0.00 C ATOM 418 C LYS A 28 10.854 -3.423 -2.596 1.00 0.00 C ATOM 419 O LYS A 28 10.451 -4.234 -3.409 1.00 0.00 O ATOM 420 CB LYS A 28 10.580 -5.208 -0.783 1.00 0.00 C ATOM 421 CG LYS A 28 9.051 -5.065 -0.550 1.00 0.00 C ATOM 422 CD LYS A 28 8.453 -6.435 -0.164 1.00 0.00 C ATOM 423 CE LYS A 28 7.066 -6.234 0.474 1.00 0.00 C ATOM 424 NZ LYS A 28 7.213 -5.738 1.873 1.00 0.00 N ATOM 0 H LYS A 28 10.030 -2.154 -0.617 1.00 0.00 H new ATOM 0 HA LYS A 28 12.301 -3.915 -1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.765 -5.929 -1.580 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.054 -5.599 0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.860 -4.339 0.240 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.570 -4.688 -1.452 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.369 -7.068 -1.047 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.114 -6.948 0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.486 -5.522 -0.114 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.515 -7.174 0.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.277 -5.493 2.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.643 -6.480 2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.821 -4.895 1.880 1.00 0.00 H new ATOM 438 N GLY A 29 11.020 -2.151 -2.854 1.00 0.00 N ATOM 439 CA GLY A 29 10.719 -1.585 -4.195 1.00 0.00 C ATOM 440 C GLY A 29 10.953 -0.074 -4.186 1.00 0.00 C ATOM 441 O GLY A 29 10.139 0.686 -4.675 1.00 0.00 O ATOM 0 H GLY A 29 11.359 -1.470 -2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.351 -2.055 -4.948 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.686 -1.800 -4.467 1.00 0.00 H new ATOM 445 N ALA A 30 12.070 0.309 -3.621 1.00 0.00 N ATOM 446 CA ALA A 30 12.448 1.748 -3.528 1.00 0.00 C ATOM 447 C ALA A 30 13.949 1.866 -3.258 1.00 0.00 C ATOM 448 O ALA A 30 14.633 2.638 -3.896 1.00 0.00 O ATOM 449 CB ALA A 30 11.659 2.412 -2.387 1.00 0.00 C ATOM 0 H ALA A 30 12.750 -0.332 -3.212 1.00 0.00 H new ATOM 0 HA ALA A 30 12.212 2.249 -4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.935 3.464 -2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 30 10.591 2.329 -2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 30 11.892 1.914 -1.446 1.00 0.00 H new ATOM 455 N ILE A 31 14.421 1.086 -2.318 1.00 0.00 N ATOM 456 CA ILE A 31 15.872 1.082 -1.930 1.00 0.00 C ATOM 457 C ILE A 31 16.825 1.112 -3.146 1.00 0.00 C ATOM 458 O ILE A 31 17.909 1.661 -3.076 1.00 0.00 O ATOM 459 CB ILE A 31 16.148 -0.178 -1.087 1.00 0.00 C ATOM 460 CG1 ILE A 31 15.074 -0.359 0.041 1.00 0.00 C ATOM 461 CG2 ILE A 31 17.555 -0.097 -0.446 1.00 0.00 C ATOM 462 CD1 ILE A 31 14.130 -1.525 -0.312 1.00 0.00 C ATOM 0 H ILE A 31 13.847 0.432 -1.786 1.00 0.00 H new ATOM 0 HA ILE A 31 16.066 1.991 -1.361 1.00 0.00 H new ATOM 0 HB ILE A 31 16.097 -1.038 -1.755 1.00 0.00 H new ATOM 0 HG12 ILE A 31 15.565 -0.554 0.994 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.501 0.561 0.160 1.00 0.00 H new ATOM 0 HG21 ILE A 31 17.737 -0.993 0.147 1.00 0.00 H new ATOM 0 HG22 ILE A 31 18.308 -0.021 -1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 31 17.612 0.781 0.197 1.00 0.00 H new ATOM 0 HD11 ILE A 31 13.387 -1.644 0.477 1.00 0.00 H new ATOM 0 HD12 ILE A 31 13.627 -1.313 -1.255 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.707 -2.444 -0.408 1.00 0.00 H new ATOM 474 N ILE A 32 16.372 0.514 -4.219 1.00 0.00 N ATOM 475 CA ILE A 32 17.151 0.437 -5.492 1.00 0.00 C ATOM 476 C ILE A 32 17.686 1.793 -6.013 1.00 0.00 C ATOM 477 O ILE A 32 18.690 1.817 -6.697 1.00 0.00 O ATOM 478 CB ILE A 32 16.231 -0.236 -6.557 1.00 0.00 C ATOM 479 CG1 ILE A 32 17.030 -0.509 -7.866 1.00 0.00 C ATOM 480 CG2 ILE A 32 15.003 0.661 -6.861 1.00 0.00 C ATOM 481 CD1 ILE A 32 16.342 -1.617 -8.684 1.00 0.00 C ATOM 0 H ILE A 32 15.460 0.060 -4.265 1.00 0.00 H new ATOM 0 HA ILE A 32 18.051 -0.146 -5.295 1.00 0.00 H new ATOM 0 HB ILE A 32 15.877 -1.185 -6.155 1.00 0.00 H new ATOM 0 HG12 ILE A 32 17.096 0.404 -8.458 1.00 0.00 H new ATOM 0 HG13 ILE A 32 18.050 -0.806 -7.623 1.00 0.00 H new ATOM 0 HG21 ILE A 32 14.373 0.175 -7.606 1.00 0.00 H new ATOM 0 HG22 ILE A 32 14.430 0.816 -5.947 1.00 0.00 H new ATOM 0 HG23 ILE A 32 15.342 1.624 -7.244 1.00 0.00 H new ATOM 0 HD11 ILE A 32 16.908 -1.800 -9.597 1.00 0.00 H new ATOM 0 HD12 ILE A 32 16.300 -2.532 -8.093 1.00 0.00 H new ATOM 0 HD13 ILE A 32 15.330 -1.304 -8.941 1.00 0.00 H new ATOM 493 N GLY A 33 17.017 2.873 -5.686 1.00 0.00 N ATOM 494 CA GLY A 33 17.475 4.220 -6.157 1.00 0.00 C ATOM 495 C GLY A 33 16.933 5.368 -5.299 1.00 0.00 C ATOM 496 O GLY A 33 17.233 6.512 -5.569 1.00 0.00 O ATOM 0 H GLY A 33 16.173 2.880 -5.113 1.00 0.00 H new ATOM 0 HA2 GLY A 33 18.565 4.251 -6.150 1.00 0.00 H new ATOM 0 HA3 GLY A 33 17.159 4.365 -7.190 1.00 0.00 H new ATOM 500 N LEU A 34 16.147 5.023 -4.305 1.00 0.00 N ATOM 501 CA LEU A 34 15.514 5.990 -3.344 1.00 0.00 C ATOM 502 C LEU A 34 15.113 7.351 -3.944 1.00 0.00 C ATOM 503 O LEU A 34 15.187 8.381 -3.302 1.00 0.00 O ATOM 504 CB LEU A 34 16.502 6.183 -2.141 1.00 0.00 C ATOM 505 CG LEU A 34 17.802 6.955 -2.543 1.00 0.00 C ATOM 506 CD1 LEU A 34 18.147 7.995 -1.456 1.00 0.00 C ATOM 507 CD2 LEU A 34 18.984 5.967 -2.686 1.00 0.00 C ATOM 0 H LEU A 34 15.905 4.051 -4.111 1.00 0.00 H new ATOM 0 HA LEU A 34 14.566 5.554 -3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 34 15.995 6.726 -1.343 1.00 0.00 H new ATOM 0 HB3 LEU A 34 16.774 5.207 -1.740 1.00 0.00 H new ATOM 0 HG LEU A 34 17.630 7.457 -3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 34 19.053 8.531 -1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 34 17.324 8.702 -1.355 1.00 0.00 H new ATOM 0 HD13 LEU A 34 18.308 7.487 -0.505 1.00 0.00 H new ATOM 0 HD21 LEU A 34 19.884 6.514 -2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 34 19.150 5.458 -1.737 1.00 0.00 H new ATOM 0 HD23 LEU A 34 18.752 5.232 -3.456 1.00 0.00 H new HETATM 519 N SME A 35 14.691 7.277 -5.181 1.00 0.00 N HETATM 520 CA SME A 35 14.247 8.471 -5.968 1.00 0.00 C HETATM 521 CB SME A 35 12.808 8.835 -5.504 1.00 0.00 C HETATM 522 CG SME A 35 11.847 7.652 -5.775 1.00 0.00 C HETATM 523 S SME A 35 11.926 6.486 -4.402 1.00 0.00 S HETATM 524 OE SME A 35 12.718 5.311 -4.831 1.00 0.00 O HETATM 525 CE SME A 35 10.192 6.001 -4.370 1.00 0.00 C HETATM 526 C SME A 35 15.191 9.683 -5.827 1.00 0.00 C HETATM 527 O SME A 35 14.765 10.822 -5.814 1.00 0.00 O HETATM 0 HG3 SME A 35 10.828 8.018 -5.897 1.00 0.00 H new HETATM 0 HG2 SME A 35 12.120 7.154 -6.705 1.00 0.00 H new HETATM 0 HE3 SME A 35 10.033 5.272 -3.575 1.00 0.00 H new HETATM 0 HE2 SME A 35 9.572 6.879 -4.187 1.00 0.00 H new HETATM 0 HE1 SME A 35 9.920 5.558 -5.328 1.00 0.00 H new HETATM 0 HB3 SME A 35 12.810 9.076 -4.441 1.00 0.00 H new HETATM 0 HB2 SME A 35 12.461 9.724 -6.031 1.00 0.00 H new HETATM 0 HA SME A 35 14.267 8.214 -7.027 1.00 0.00 H new ATOM 537 N VAL A 36 16.460 9.379 -5.725 1.00 0.00 N ATOM 538 CA VAL A 36 17.513 10.428 -5.583 1.00 0.00 C ATOM 539 C VAL A 36 17.528 11.329 -6.825 1.00 0.00 C ATOM 540 O VAL A 36 17.663 12.534 -6.738 1.00 0.00 O ATOM 541 CB VAL A 36 18.880 9.710 -5.387 1.00 0.00 C ATOM 542 CG1 VAL A 36 19.335 8.947 -6.659 1.00 0.00 C ATOM 543 CG2 VAL A 36 19.962 10.729 -4.972 1.00 0.00 C ATOM 0 H VAL A 36 16.818 8.424 -5.735 1.00 0.00 H new ATOM 0 HA VAL A 36 17.311 11.066 -4.722 1.00 0.00 H new ATOM 0 HB VAL A 36 18.744 8.973 -4.595 1.00 0.00 H new ATOM 0 HG11 VAL A 36 20.294 8.464 -6.470 1.00 0.00 H new ATOM 0 HG12 VAL A 36 18.592 8.192 -6.915 1.00 0.00 H new ATOM 0 HG13 VAL A 36 19.439 9.649 -7.486 1.00 0.00 H new ATOM 0 HG21 VAL A 36 20.914 10.215 -4.838 1.00 0.00 H new ATOM 0 HG22 VAL A 36 20.065 11.487 -5.749 1.00 0.00 H new ATOM 0 HG23 VAL A 36 19.672 11.206 -4.036 1.00 0.00 H new ATOM 553 N GLY A 37 17.384 10.672 -7.944 1.00 0.00 N ATOM 554 CA GLY A 37 17.369 11.359 -9.269 1.00 0.00 C ATOM 555 C GLY A 37 16.764 10.434 -10.329 1.00 0.00 C ATOM 556 O GLY A 37 16.025 10.875 -11.187 1.00 0.00 O ATOM 0 H GLY A 37 17.273 9.659 -7.996 1.00 0.00 H new ATOM 0 HA2 GLY A 37 16.790 12.280 -9.204 1.00 0.00 H new ATOM 0 HA3 GLY A 37 18.383 11.639 -9.554 1.00 0.00 H new ATOM 560 N GLY A 38 17.105 9.171 -10.229 1.00 0.00 N ATOM 561 CA GLY A 38 16.599 8.144 -11.188 1.00 0.00 C ATOM 562 C GLY A 38 16.956 8.494 -12.636 1.00 0.00 C ATOM 563 O GLY A 38 16.155 8.324 -13.534 1.00 0.00 O ATOM 0 H GLY A 38 17.726 8.804 -9.507 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.020 7.171 -10.935 1.00 0.00 H new ATOM 0 HA3 GLY A 38 15.517 8.058 -11.091 1.00 0.00 H new ATOM 567 N VAL A 39 18.164 8.970 -12.798 1.00 0.00 N ATOM 568 CA VAL A 39 18.685 9.366 -14.138 1.00 0.00 C ATOM 569 C VAL A 39 19.534 8.214 -14.700 1.00 0.00 C ATOM 570 O VAL A 39 20.512 8.411 -15.396 1.00 0.00 O ATOM 571 CB VAL A 39 19.534 10.671 -13.976 1.00 0.00 C ATOM 572 CG1 VAL A 39 19.676 11.372 -15.348 1.00 0.00 C ATOM 573 CG2 VAL A 39 18.838 11.651 -12.997 1.00 0.00 C ATOM 0 H VAL A 39 18.827 9.103 -12.035 1.00 0.00 H new ATOM 0 HA VAL A 39 17.870 9.564 -14.834 1.00 0.00 H new ATOM 0 HB VAL A 39 20.514 10.397 -13.585 1.00 0.00 H new ATOM 0 HG11 VAL A 39 20.267 12.280 -15.233 1.00 0.00 H new ATOM 0 HG12 VAL A 39 20.173 10.702 -16.049 1.00 0.00 H new ATOM 0 HG13 VAL A 39 18.688 11.628 -15.730 1.00 0.00 H new ATOM 0 HG21 VAL A 39 19.441 12.553 -12.895 1.00 0.00 H new ATOM 0 HG22 VAL A 39 17.854 11.914 -13.384 1.00 0.00 H new ATOM 0 HG23 VAL A 39 18.729 11.176 -12.022 1.00 0.00 H new ATOM 583 N VAL A 40 19.103 7.026 -14.360 1.00 0.00 N ATOM 584 CA VAL A 40 19.789 5.778 -14.808 1.00 0.00 C ATOM 585 C VAL A 40 19.838 5.668 -16.350 1.00 0.00 C ATOM 586 O VAL A 40 18.887 6.118 -16.969 1.00 0.00 O ATOM 587 CB VAL A 40 19.030 4.567 -14.176 1.00 0.00 C ATOM 588 CG1 VAL A 40 17.573 4.483 -14.692 1.00 0.00 C ATOM 589 CG2 VAL A 40 19.769 3.246 -14.489 1.00 0.00 C ATOM 590 OXT VAL A 40 20.831 5.138 -16.822 1.00 0.00 O ATOM 0 H VAL A 40 18.283 6.866 -13.775 1.00 0.00 H new ATOM 0 HA VAL A 40 20.827 5.789 -14.476 1.00 0.00 H new ATOM 0 HB VAL A 40 19.004 4.721 -13.097 1.00 0.00 H new ATOM 0 HG11 VAL A 40 17.073 3.630 -14.233 1.00 0.00 H new ATOM 0 HG12 VAL A 40 17.041 5.398 -14.432 1.00 0.00 H new ATOM 0 HG13 VAL A 40 17.577 4.361 -15.775 1.00 0.00 H new ATOM 0 HG21 VAL A 40 19.228 2.412 -14.042 1.00 0.00 H new ATOM 0 HG22 VAL A 40 19.823 3.107 -15.569 1.00 0.00 H new ATOM 0 HG23 VAL A 40 20.777 3.287 -14.077 1.00 0.00 H new TER 600 VAL A 40