USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 315 hydrogens (6 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 0 SIN HO2 : A 0 SIN O2 : A 0 SIN C1 :(short bond) USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ -163:sc= 0 (180deg=-0.287) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0578 K(o=-0.058,f=-2.3) USER MOD Single : A 12 GLN : amide:sc= -0.22 K(o=-0.22,f=-3.7!) USER MOD Single : A 19 THR OG1 : rot -62:sc= 1 USER MOD Single : A 21 SER OG : rot 180:sc= -0.788 USER MOD Single : A 22 ASN : amide:sc= -0.0595 K(o=-0.059,f=-1.1!) USER MOD Single : A 28 MET CE :methyl -122:sc= -0.0517 (180deg=-0.315) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 15.254 -0.607 3.211 1.00 0.00 C HETATM 2 O1 SIN A 0 16.429 -0.874 3.019 1.00 0.00 O HETATM 3 O2 SIN A 0 14.337 -1.034 2.530 1.00 0.00 O HETATM 4 C2 SIN A 0 14.908 0.287 4.404 1.00 0.00 C HETATM 5 C3 SIN A 0 13.772 1.237 4.018 1.00 0.00 C HETATM 6 C4 SIN A 0 12.591 1.037 4.971 1.00 0.00 C HETATM 7 O3 SIN A 0 11.729 0.213 4.737 1.00 0.00 O HETATM 0 H32 SIN A 0 14.117 2.270 4.062 1.00 0.00 H new HETATM 0 H31 SIN A 0 13.460 1.049 2.991 1.00 0.00 H new HETATM 0 H22 SIN A 0 14.611 -0.324 5.256 1.00 0.00 H new HETATM 0 H21 SIN A 0 15.785 0.857 4.711 1.00 0.00 H new ATOM 12 N ASP A 1 12.626 1.670 6.112 1.00 0.00 N ATOM 13 CA ASP A 1 11.364 1.894 6.869 1.00 0.00 C ATOM 14 C ASP A 1 10.596 3.065 6.252 1.00 0.00 C ATOM 15 O ASP A 1 9.385 3.045 6.159 1.00 0.00 O ATOM 16 CB ASP A 1 11.695 2.216 8.327 1.00 0.00 C ATOM 17 CG ASP A 1 12.541 1.087 8.920 1.00 0.00 C ATOM 18 OD1 ASP A 1 12.312 -0.054 8.553 1.00 0.00 O ATOM 19 OD2 ASP A 1 13.404 1.383 9.729 1.00 0.00 O ATOM 0 H3 ASP A 1 13.000 0.725 6.332 1.00 0.00 H new ATOM 0 HA ASP A 1 10.751 0.994 6.824 1.00 0.00 H new ATOM 0 HB2 ASP A 1 12.236 3.160 8.388 1.00 0.00 H new ATOM 0 HB3 ASP A 1 10.777 2.337 8.901 1.00 0.00 H new ATOM 24 N TRP A 2 11.288 4.091 5.841 1.00 0.00 N ATOM 25 CA TRP A 2 10.601 5.265 5.241 1.00 0.00 C ATOM 26 C TRP A 2 9.689 4.816 4.102 1.00 0.00 C ATOM 27 O TRP A 2 8.682 5.433 3.823 1.00 0.00 O ATOM 28 CB TRP A 2 11.633 6.241 4.685 1.00 0.00 C ATOM 29 CG TRP A 2 12.318 5.604 3.524 1.00 0.00 C ATOM 30 CD1 TRP A 2 13.264 4.653 3.627 1.00 0.00 C ATOM 31 CD2 TRP A 2 12.121 5.839 2.099 1.00 0.00 C ATOM 32 NE1 TRP A 2 13.676 4.290 2.357 1.00 0.00 N ATOM 33 CE2 TRP A 2 12.999 4.995 1.381 1.00 0.00 C ATOM 34 CE3 TRP A 2 11.279 6.697 1.368 1.00 0.00 C ATOM 35 CZ2 TRP A 2 13.038 5.002 -0.015 1.00 0.00 C ATOM 36 CZ3 TRP A 2 11.316 6.707 -0.037 1.00 0.00 C ATOM 37 CH2 TRP A 2 12.195 5.861 -0.726 1.00 0.00 C ATOM 0 H TRP A 2 12.304 4.166 5.896 1.00 0.00 H new ATOM 0 HA TRP A 2 10.008 5.751 6.016 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.149 7.167 4.376 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.359 6.502 5.455 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.641 4.240 4.551 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.391 3.589 2.165 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.599 7.353 1.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.716 4.347 -0.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.664 7.369 -0.588 1.00 0.00 H new ATOM 0 HH2 TRP A 2 12.221 5.873 -1.806 1.00 0.00 H new ATOM 48 N LEU A 3 10.040 3.758 3.425 1.00 0.00 N ATOM 49 CA LEU A 3 9.191 3.299 2.294 1.00 0.00 C ATOM 50 C LEU A 3 7.781 3.007 2.795 1.00 0.00 C ATOM 51 O LEU A 3 6.811 3.303 2.128 1.00 0.00 O ATOM 52 CB LEU A 3 9.787 2.045 1.662 1.00 0.00 C ATOM 53 CG LEU A 3 10.111 2.344 0.199 1.00 0.00 C ATOM 54 CD1 LEU A 3 11.626 2.437 0.021 1.00 0.00 C ATOM 55 CD2 LEU A 3 9.553 1.229 -0.686 1.00 0.00 C ATOM 0 H LEU A 3 10.872 3.196 3.605 1.00 0.00 H new ATOM 0 HA LEU A 3 9.150 4.086 1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.689 1.744 2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.084 1.215 1.732 1.00 0.00 H new ATOM 0 HG LEU A 3 9.656 3.292 -0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.857 2.650 -1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.018 3.236 0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.085 1.491 0.308 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.784 1.443 -1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.004 0.278 -0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.472 1.170 -0.559 1.00 0.00 H new ATOM 67 N LYS A 4 7.649 2.444 3.966 1.00 0.00 N ATOM 68 CA LYS A 4 6.285 2.163 4.493 1.00 0.00 C ATOM 69 C LYS A 4 5.427 3.406 4.265 1.00 0.00 C ATOM 70 O LYS A 4 4.261 3.323 3.937 1.00 0.00 O ATOM 71 CB LYS A 4 6.361 1.849 5.988 1.00 0.00 C ATOM 72 CG LYS A 4 5.984 0.384 6.221 1.00 0.00 C ATOM 73 CD LYS A 4 7.072 -0.297 7.054 1.00 0.00 C ATOM 74 CE LYS A 4 7.076 0.289 8.466 1.00 0.00 C ATOM 75 NZ LYS A 4 6.701 -0.770 9.446 1.00 0.00 N ATOM 0 H LYS A 4 8.420 2.169 4.575 1.00 0.00 H new ATOM 0 HA LYS A 4 5.850 1.304 3.982 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.368 2.040 6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.687 2.502 6.542 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.025 0.322 6.735 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.868 -0.129 5.266 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.894 -1.372 7.095 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.046 -0.153 6.587 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.063 0.686 8.703 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.375 1.121 8.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.704 -0.371 10.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.751 -1.129 9.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.387 -1.550 9.393 1.00 0.00 H new ATOM 89 N ALA A 5 6.017 4.563 4.408 1.00 0.00 N ATOM 90 CA ALA A 5 5.262 5.821 4.170 1.00 0.00 C ATOM 91 C ALA A 5 5.059 5.977 2.661 1.00 0.00 C ATOM 92 O ALA A 5 3.996 6.339 2.198 1.00 0.00 O ATOM 93 CB ALA A 5 6.067 7.007 4.707 1.00 0.00 C ATOM 0 H ALA A 5 6.992 4.688 4.680 1.00 0.00 H new ATOM 0 HA ALA A 5 4.298 5.789 4.678 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.514 7.930 4.533 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.233 6.879 5.777 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.027 7.057 4.194 1.00 0.00 H new ATOM 99 N ARG A 6 6.077 5.687 1.892 1.00 0.00 N ATOM 100 CA ARG A 6 5.956 5.796 0.411 1.00 0.00 C ATOM 101 C ARG A 6 4.716 5.024 -0.046 1.00 0.00 C ATOM 102 O ARG A 6 4.092 5.352 -1.036 1.00 0.00 O ATOM 103 CB ARG A 6 7.195 5.178 -0.248 1.00 0.00 C ATOM 104 CG ARG A 6 8.400 6.108 -0.084 1.00 0.00 C ATOM 105 CD ARG A 6 8.430 7.110 -1.240 1.00 0.00 C ATOM 106 NE ARG A 6 7.035 7.437 -1.650 1.00 0.00 N ATOM 107 CZ ARG A 6 6.622 8.674 -1.628 1.00 0.00 C ATOM 108 NH1 ARG A 6 6.419 9.273 -0.487 1.00 0.00 N ATOM 109 NH2 ARG A 6 6.410 9.310 -2.747 1.00 0.00 N ATOM 0 H ARG A 6 6.989 5.379 2.229 1.00 0.00 H new ATOM 0 HA ARG A 6 5.871 6.845 0.127 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.410 4.209 0.202 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.003 5.002 -1.307 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.339 6.636 0.868 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.322 5.527 -0.068 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.953 8.017 -0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.980 6.692 -2.083 1.00 0.00 H new ATOM 0 HE ARG A 6 6.403 6.694 -1.948 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.583 8.774 0.387 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.096 10.240 -0.469 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.567 8.840 -3.638 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.087 10.277 -2.731 1.00 0.00 H new ATOM 123 N VAL A 7 4.368 3.987 0.666 1.00 0.00 N ATOM 124 CA VAL A 7 3.190 3.170 0.286 1.00 0.00 C ATOM 125 C VAL A 7 1.909 3.816 0.823 1.00 0.00 C ATOM 126 O VAL A 7 0.889 3.830 0.163 1.00 0.00 O ATOM 127 CB VAL A 7 3.353 1.772 0.882 1.00 0.00 C ATOM 128 CG1 VAL A 7 2.511 0.772 0.091 1.00 0.00 C ATOM 129 CG2 VAL A 7 4.827 1.362 0.812 1.00 0.00 C ATOM 0 H VAL A 7 4.858 3.671 1.503 1.00 0.00 H new ATOM 0 HA VAL A 7 3.120 3.107 -0.800 1.00 0.00 H new ATOM 0 HB VAL A 7 3.021 1.780 1.920 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.630 -0.223 0.519 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.462 1.063 0.137 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.840 0.761 -0.948 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.948 0.365 1.236 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.154 1.356 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.430 2.073 1.378 1.00 0.00 H new ATOM 139 N GLU A 8 1.950 4.349 2.014 1.00 0.00 N ATOM 140 CA GLU A 8 0.729 4.989 2.582 1.00 0.00 C ATOM 141 C GLU A 8 0.254 6.096 1.642 1.00 0.00 C ATOM 142 O GLU A 8 -0.875 6.100 1.194 1.00 0.00 O ATOM 143 CB GLU A 8 1.051 5.586 3.955 1.00 0.00 C ATOM 144 CG GLU A 8 -0.019 5.156 4.961 1.00 0.00 C ATOM 145 CD GLU A 8 0.646 4.765 6.281 1.00 0.00 C ATOM 146 OE1 GLU A 8 1.211 3.685 6.341 1.00 0.00 O ATOM 147 OE2 GLU A 8 0.578 5.551 7.212 1.00 0.00 O ATOM 0 H GLU A 8 2.773 4.369 2.616 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.056 4.240 2.691 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.034 5.252 4.288 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.089 6.673 3.891 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.726 5.969 5.125 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.587 4.314 4.565 1.00 0.00 H new ATOM 154 N GLN A 9 1.107 7.033 1.333 1.00 0.00 N ATOM 155 CA GLN A 9 0.702 8.132 0.417 1.00 0.00 C ATOM 156 C GLN A 9 0.197 7.529 -0.896 1.00 0.00 C ATOM 157 O GLN A 9 -0.588 8.125 -1.606 1.00 0.00 O ATOM 158 CB GLN A 9 1.906 9.034 0.138 1.00 0.00 C ATOM 159 CG GLN A 9 2.177 9.916 1.358 1.00 0.00 C ATOM 160 CD GLN A 9 3.205 10.989 0.996 1.00 0.00 C ATOM 161 OE1 GLN A 9 4.353 10.685 0.739 1.00 0.00 O ATOM 162 NE2 GLN A 9 2.840 12.242 0.965 1.00 0.00 N ATOM 0 H GLN A 9 2.066 7.084 1.676 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.090 8.722 0.878 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.783 8.428 -0.088 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.714 9.655 -0.737 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.252 10.383 1.695 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.546 9.308 2.184 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.876 12.498 1.181 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.518 12.965 0.725 1.00 0.00 H new ATOM 171 N GLU A 10 0.645 6.346 -1.221 1.00 0.00 N ATOM 172 CA GLU A 10 0.200 5.697 -2.484 1.00 0.00 C ATOM 173 C GLU A 10 -1.282 5.326 -2.381 1.00 0.00 C ATOM 174 O GLU A 10 -2.111 5.839 -3.105 1.00 0.00 O ATOM 175 CB GLU A 10 1.026 4.430 -2.720 1.00 0.00 C ATOM 176 CG GLU A 10 1.067 4.117 -4.218 1.00 0.00 C ATOM 177 CD GLU A 10 2.522 4.065 -4.690 1.00 0.00 C ATOM 178 OE1 GLU A 10 3.300 4.888 -4.237 1.00 0.00 O ATOM 179 OE2 GLU A 10 2.831 3.203 -5.495 1.00 0.00 O ATOM 0 H GLU A 10 1.302 5.801 -0.663 1.00 0.00 H new ATOM 0 HA GLU A 10 0.341 6.388 -3.315 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.038 4.567 -2.339 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.590 3.593 -2.175 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.576 3.164 -4.415 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.520 4.878 -4.774 1.00 0.00 H new ATOM 186 N LEU A 11 -1.621 4.433 -1.489 1.00 0.00 N ATOM 187 CA LEU A 11 -3.044 4.026 -1.346 1.00 0.00 C ATOM 188 C LEU A 11 -3.817 5.094 -0.570 1.00 0.00 C ATOM 189 O LEU A 11 -4.986 4.938 -0.279 1.00 0.00 O ATOM 190 CB LEU A 11 -3.119 2.705 -0.593 1.00 0.00 C ATOM 191 CG LEU A 11 -2.426 2.913 0.730 1.00 0.00 C ATOM 192 CD1 LEU A 11 -3.394 2.617 1.878 1.00 0.00 C ATOM 193 CD2 LEU A 11 -1.207 1.994 0.827 1.00 0.00 C ATOM 0 H LEU A 11 -0.971 3.969 -0.854 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.484 3.912 -2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.156 2.405 -0.442 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.636 1.909 -1.161 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.098 3.950 0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.886 2.769 2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.252 3.287 1.813 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.734 1.584 1.810 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.710 2.149 1.785 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.527 0.955 0.748 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.514 2.223 0.018 1.00 0.00 H new ATOM 205 N GLN A 12 -3.175 6.178 -0.229 1.00 0.00 N ATOM 206 CA GLN A 12 -3.879 7.249 0.530 1.00 0.00 C ATOM 207 C GLN A 12 -4.830 8.000 -0.405 1.00 0.00 C ATOM 208 O GLN A 12 -6.017 8.087 -0.161 1.00 0.00 O ATOM 209 CB GLN A 12 -2.851 8.226 1.106 1.00 0.00 C ATOM 210 CG GLN A 12 -2.703 7.985 2.610 1.00 0.00 C ATOM 211 CD GLN A 12 -1.623 8.911 3.171 1.00 0.00 C ATOM 212 OE1 GLN A 12 -0.525 8.480 3.459 1.00 0.00 O ATOM 213 NE2 GLN A 12 -1.892 10.177 3.340 1.00 0.00 N ATOM 0 H GLN A 12 -2.196 6.368 -0.443 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.450 6.801 1.343 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.890 8.093 0.610 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.166 9.253 0.921 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.652 8.169 3.114 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.438 6.944 2.798 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.814 10.539 3.098 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.180 10.804 3.714 1.00 0.00 H new ATOM 222 N ALA A 13 -4.316 8.546 -1.473 1.00 0.00 N ATOM 223 CA ALA A 13 -5.184 9.294 -2.423 1.00 0.00 C ATOM 224 C ALA A 13 -6.045 8.314 -3.222 1.00 0.00 C ATOM 225 O ALA A 13 -7.140 8.635 -3.642 1.00 0.00 O ATOM 226 CB ALA A 13 -4.300 10.091 -3.380 1.00 0.00 C ATOM 0 H ALA A 13 -3.329 8.506 -1.728 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.835 9.969 -1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.927 10.643 -4.080 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.688 10.791 -2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.653 9.409 -3.932 1.00 0.00 H new ATOM 232 N LEU A 14 -5.560 7.123 -3.443 1.00 0.00 N ATOM 233 CA LEU A 14 -6.352 6.130 -4.221 1.00 0.00 C ATOM 234 C LEU A 14 -7.593 5.724 -3.422 1.00 0.00 C ATOM 235 O LEU A 14 -8.710 5.862 -3.880 1.00 0.00 O ATOM 236 CB LEU A 14 -5.493 4.894 -4.496 1.00 0.00 C ATOM 237 CG LEU A 14 -5.308 4.724 -6.005 1.00 0.00 C ATOM 238 CD1 LEU A 14 -6.668 4.812 -6.702 1.00 0.00 C ATOM 239 CD2 LEU A 14 -4.395 5.832 -6.534 1.00 0.00 C ATOM 0 H LEU A 14 -4.650 6.795 -3.119 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.661 6.575 -5.167 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.523 4.997 -4.010 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.968 4.008 -4.075 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.859 3.752 -6.207 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.534 4.691 -7.777 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.321 4.024 -6.326 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.118 5.784 -6.500 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.262 5.712 -7.609 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.846 6.803 -6.330 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.425 5.771 -6.040 1.00 0.00 H new ATOM 251 N GLU A 15 -7.408 5.220 -2.233 1.00 0.00 N ATOM 252 CA GLU A 15 -8.578 4.804 -1.410 1.00 0.00 C ATOM 253 C GLU A 15 -9.361 6.041 -0.964 1.00 0.00 C ATOM 254 O GLU A 15 -10.489 5.946 -0.524 1.00 0.00 O ATOM 255 CB GLU A 15 -8.090 4.041 -0.178 1.00 0.00 C ATOM 256 CG GLU A 15 -9.251 3.859 0.803 1.00 0.00 C ATOM 257 CD GLU A 15 -10.474 3.330 0.052 1.00 0.00 C ATOM 258 OE1 GLU A 15 -10.307 2.427 -0.752 1.00 0.00 O ATOM 259 OE2 GLU A 15 -11.558 3.836 0.294 1.00 0.00 O ATOM 0 H GLU A 15 -6.497 5.078 -1.796 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.226 4.161 -2.005 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.693 3.069 -0.472 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.277 4.586 0.302 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.968 3.164 1.594 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.488 4.809 1.283 1.00 0.00 H new ATOM 266 N ALA A 16 -8.773 7.200 -1.071 1.00 0.00 N ATOM 267 CA ALA A 16 -9.488 8.438 -0.649 1.00 0.00 C ATOM 268 C ALA A 16 -10.643 8.714 -1.615 1.00 0.00 C ATOM 269 O ALA A 16 -11.644 9.298 -1.249 1.00 0.00 O ATOM 270 CB ALA A 16 -8.516 9.619 -0.663 1.00 0.00 C ATOM 0 H ALA A 16 -7.830 7.344 -1.432 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.882 8.305 0.359 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -9.039 10.524 -0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.694 9.422 0.025 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.121 9.753 -1.670 1.00 0.00 H new ATOM 276 N ARG A 17 -10.513 8.298 -2.845 1.00 0.00 N ATOM 277 CA ARG A 17 -11.605 8.537 -3.831 1.00 0.00 C ATOM 278 C ARG A 17 -11.925 7.231 -4.560 1.00 0.00 C ATOM 279 O ARG A 17 -12.298 7.230 -5.717 1.00 0.00 O ATOM 280 CB ARG A 17 -11.155 9.591 -4.845 1.00 0.00 C ATOM 281 CG ARG A 17 -11.719 10.956 -4.447 1.00 0.00 C ATOM 282 CD ARG A 17 -11.061 12.047 -5.294 1.00 0.00 C ATOM 283 NE ARG A 17 -11.228 13.366 -4.623 1.00 0.00 N ATOM 284 CZ ARG A 17 -11.535 14.421 -5.327 1.00 0.00 C ATOM 285 NH1 ARG A 17 -12.633 14.438 -6.033 1.00 0.00 N ATOM 286 NH2 ARG A 17 -10.743 15.457 -5.327 1.00 0.00 N ATOM 0 H ARG A 17 -9.699 7.803 -3.210 1.00 0.00 H new ATOM 0 HA ARG A 17 -12.495 8.891 -3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.066 9.633 -4.883 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -11.499 9.321 -5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.799 10.971 -4.591 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.536 11.142 -3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.002 11.828 -5.430 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.511 12.072 -6.287 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.102 13.445 -3.614 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.251 13.627 -6.034 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.873 15.263 -6.583 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.884 15.442 -4.777 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.982 16.282 -5.877 1.00 0.00 H new ATOM 300 N GLY A 18 -11.781 6.118 -3.894 1.00 0.00 N ATOM 301 CA GLY A 18 -12.077 4.814 -4.551 1.00 0.00 C ATOM 302 C GLY A 18 -13.076 4.028 -3.701 1.00 0.00 C ATOM 303 O GLY A 18 -12.763 3.576 -2.617 1.00 0.00 O ATOM 0 H GLY A 18 -11.471 6.056 -2.924 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -12.485 4.982 -5.548 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.158 4.240 -4.675 1.00 0.00 H new ATOM 307 N THR A 19 -14.276 3.858 -4.184 1.00 0.00 N ATOM 308 CA THR A 19 -15.293 3.098 -3.403 1.00 0.00 C ATOM 309 C THR A 19 -15.410 1.680 -3.967 1.00 0.00 C ATOM 310 O THR A 19 -16.493 1.164 -4.156 1.00 0.00 O ATOM 311 CB THR A 19 -16.649 3.801 -3.508 1.00 0.00 C ATOM 312 OG1 THR A 19 -17.675 2.916 -3.080 1.00 0.00 O ATOM 313 CG2 THR A 19 -16.902 4.213 -4.959 1.00 0.00 C ATOM 0 H THR A 19 -14.596 4.212 -5.085 1.00 0.00 H new ATOM 0 HA THR A 19 -14.989 3.052 -2.357 1.00 0.00 H new ATOM 0 HB THR A 19 -16.647 4.689 -2.876 1.00 0.00 H new ATOM 0 HG1 THR A 19 -17.693 2.129 -3.664 1.00 0.00 H new ATOM 0 HG21 THR A 19 -17.868 4.713 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.115 4.893 -5.287 1.00 0.00 H new ATOM 0 HG23 THR A 19 -16.903 3.327 -5.594 1.00 0.00 H new ATOM 321 N ASP A 20 -14.302 1.046 -4.240 1.00 0.00 N ATOM 322 CA ASP A 20 -14.353 -0.336 -4.795 1.00 0.00 C ATOM 323 C ASP A 20 -12.998 -1.021 -4.598 1.00 0.00 C ATOM 324 O ASP A 20 -12.385 -1.486 -5.538 1.00 0.00 O ATOM 325 CB ASP A 20 -14.675 -0.271 -6.290 1.00 0.00 C ATOM 326 CG ASP A 20 -13.807 0.800 -6.953 1.00 0.00 C ATOM 327 OD1 ASP A 20 -12.727 1.057 -6.446 1.00 0.00 O ATOM 328 OD2 ASP A 20 -14.236 1.345 -7.957 1.00 0.00 O ATOM 0 H ASP A 20 -13.365 1.425 -4.103 1.00 0.00 H new ATOM 0 HA ASP A 20 -15.125 -0.905 -4.277 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -14.493 -1.240 -6.754 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -15.730 -0.040 -6.436 1.00 0.00 H new ATOM 333 N SER A 21 -12.525 -1.089 -3.383 1.00 0.00 N ATOM 334 CA SER A 21 -11.215 -1.743 -3.132 1.00 0.00 C ATOM 335 C SER A 21 -11.056 -2.016 -1.635 1.00 0.00 C ATOM 336 O SER A 21 -9.975 -1.916 -1.089 1.00 0.00 O ATOM 337 CB SER A 21 -10.090 -0.825 -3.604 1.00 0.00 C ATOM 338 OG SER A 21 -10.640 0.224 -4.390 1.00 0.00 O ATOM 0 H SER A 21 -12.992 -0.719 -2.555 1.00 0.00 H new ATOM 0 HA SER A 21 -11.170 -2.685 -3.678 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.558 -0.412 -2.747 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.364 -1.391 -4.188 1.00 0.00 H new ATOM 0 HG SER A 21 -9.921 0.816 -4.694 1.00 0.00 H new ATOM 344 N ASN A 22 -12.122 -2.360 -0.967 1.00 0.00 N ATOM 345 CA ASN A 22 -12.026 -2.638 0.494 1.00 0.00 C ATOM 346 C ASN A 22 -11.664 -4.103 0.715 1.00 0.00 C ATOM 347 O ASN A 22 -11.775 -4.629 1.805 1.00 0.00 O ATOM 348 CB ASN A 22 -13.368 -2.343 1.156 1.00 0.00 C ATOM 349 CG ASN A 22 -14.497 -2.916 0.297 1.00 0.00 C ATOM 350 OD1 ASN A 22 -14.991 -2.257 -0.596 1.00 0.00 O ATOM 351 ND2 ASN A 22 -14.926 -4.127 0.528 1.00 0.00 N ATOM 0 H ASN A 22 -13.054 -2.461 -1.369 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.255 -2.005 0.932 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -13.398 -2.781 2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.498 -1.267 1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -15.676 -4.520 -0.041 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.511 -4.681 1.278 1.00 0.00 H new ATOM 358 N ALA A 23 -11.232 -4.760 -0.315 1.00 0.00 N ATOM 359 CA ALA A 23 -10.856 -6.191 -0.191 1.00 0.00 C ATOM 360 C ALA A 23 -9.408 -6.382 -0.650 1.00 0.00 C ATOM 361 O ALA A 23 -8.637 -7.088 -0.031 1.00 0.00 O ATOM 362 CB ALA A 23 -11.784 -7.033 -1.067 1.00 0.00 C ATOM 0 H ALA A 23 -11.121 -4.365 -1.249 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.949 -6.504 0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.512 -8.085 -0.979 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.815 -6.897 -0.741 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.688 -6.719 -2.106 1.00 0.00 H new ATOM 368 N GLU A 24 -9.035 -5.759 -1.735 1.00 0.00 N ATOM 369 CA GLU A 24 -7.643 -5.903 -2.238 1.00 0.00 C ATOM 370 C GLU A 24 -6.666 -5.276 -1.239 1.00 0.00 C ATOM 371 O GLU A 24 -5.467 -5.441 -1.344 1.00 0.00 O ATOM 372 CB GLU A 24 -7.515 -5.195 -3.588 1.00 0.00 C ATOM 373 CG GLU A 24 -7.915 -6.157 -4.709 1.00 0.00 C ATOM 374 CD GLU A 24 -6.834 -6.159 -5.791 1.00 0.00 C ATOM 375 OE1 GLU A 24 -6.799 -5.218 -6.567 1.00 0.00 O ATOM 376 OE2 GLU A 24 -6.061 -7.102 -5.827 1.00 0.00 O ATOM 0 H GLU A 24 -9.637 -5.155 -2.295 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.409 -6.961 -2.356 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.152 -4.311 -3.609 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.491 -4.853 -3.736 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.046 -7.163 -4.310 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.872 -5.856 -5.136 1.00 0.00 H new ATOM 383 N LEU A 25 -7.168 -4.557 -0.273 1.00 0.00 N ATOM 384 CA LEU A 25 -6.267 -3.918 0.728 1.00 0.00 C ATOM 385 C LEU A 25 -5.331 -4.970 1.326 1.00 0.00 C ATOM 386 O LEU A 25 -4.144 -4.752 1.466 1.00 0.00 O ATOM 387 CB LEU A 25 -7.109 -3.294 1.845 1.00 0.00 C ATOM 388 CG LEU A 25 -7.591 -1.910 1.409 1.00 0.00 C ATOM 389 CD1 LEU A 25 -8.704 -1.438 2.346 1.00 0.00 C ATOM 390 CD2 LEU A 25 -6.423 -0.922 1.468 1.00 0.00 C ATOM 0 H LEU A 25 -8.163 -4.384 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.675 -3.144 0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.962 -3.933 2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.519 -3.214 2.758 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.973 -1.963 0.389 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.047 -0.451 2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.536 -2.141 2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.323 -1.385 3.366 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.765 0.065 1.157 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.042 -0.870 2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.629 -1.257 0.801 1.00 0.00 H new ATOM 402 N ARG A 26 -5.855 -6.110 1.684 1.00 0.00 N ATOM 403 CA ARG A 26 -4.995 -7.173 2.277 1.00 0.00 C ATOM 404 C ARG A 26 -3.874 -7.536 1.299 1.00 0.00 C ATOM 405 O ARG A 26 -2.706 -7.374 1.591 1.00 0.00 O ATOM 406 CB ARG A 26 -5.843 -8.414 2.562 1.00 0.00 C ATOM 407 CG ARG A 26 -6.261 -8.419 4.034 1.00 0.00 C ATOM 408 CD ARG A 26 -7.268 -7.295 4.286 1.00 0.00 C ATOM 409 NE ARG A 26 -6.758 -6.406 5.367 1.00 0.00 N ATOM 410 CZ ARG A 26 -7.111 -5.150 5.402 1.00 0.00 C ATOM 411 NH1 ARG A 26 -8.194 -4.794 6.037 1.00 0.00 N ATOM 412 NH2 ARG A 26 -6.381 -4.250 4.802 1.00 0.00 N ATOM 0 H ARG A 26 -6.842 -6.351 1.592 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.559 -6.807 3.206 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.726 -8.419 1.922 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.276 -9.316 2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.702 -9.381 4.294 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.387 -8.287 4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.425 -6.721 3.373 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.233 -7.714 4.570 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.132 -6.779 6.081 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.765 -5.497 6.506 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.470 -3.812 6.064 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.534 -4.528 4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.657 -3.268 4.829 1.00 0.00 H new ATOM 426 N ALA A 27 -4.221 -8.029 0.143 1.00 0.00 N ATOM 427 CA ALA A 27 -3.176 -8.407 -0.851 1.00 0.00 C ATOM 428 C ALA A 27 -2.116 -7.305 -0.935 1.00 0.00 C ATOM 429 O ALA A 27 -0.982 -7.550 -1.294 1.00 0.00 O ATOM 430 CB ALA A 27 -3.825 -8.597 -2.224 1.00 0.00 C ATOM 0 H ALA A 27 -5.183 -8.187 -0.157 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.702 -9.337 -0.538 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.062 -8.873 -2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.574 -9.386 -2.166 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.301 -7.667 -2.533 1.00 0.00 H new ATOM 436 N MET A 28 -2.475 -6.093 -0.608 1.00 0.00 N ATOM 437 CA MET A 28 -1.485 -4.979 -0.673 1.00 0.00 C ATOM 438 C MET A 28 -0.451 -5.141 0.445 1.00 0.00 C ATOM 439 O MET A 28 0.739 -5.179 0.202 1.00 0.00 O ATOM 440 CB MET A 28 -2.211 -3.642 -0.505 1.00 0.00 C ATOM 441 CG MET A 28 -1.346 -2.514 -1.071 1.00 0.00 C ATOM 442 SD MET A 28 -2.388 -1.359 -1.996 1.00 0.00 S ATOM 443 CE MET A 28 -2.651 -2.404 -3.449 1.00 0.00 C ATOM 0 H MET A 28 -3.410 -5.826 -0.299 1.00 0.00 H new ATOM 0 HA MET A 28 -0.979 -5.002 -1.638 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.171 -3.671 -1.020 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.420 -3.460 0.549 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.836 -1.992 -0.262 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.574 -2.925 -1.722 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.300 -1.883 -4.340 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.098 -3.336 -3.332 1.00 0.00 H new ATOM 0 HE3 MET A 28 -3.714 -2.623 -3.552 1.00 0.00 H new ATOM 453 N GLU A 29 -0.895 -5.232 1.669 1.00 0.00 N ATOM 454 CA GLU A 29 0.062 -5.385 2.801 1.00 0.00 C ATOM 455 C GLU A 29 1.106 -6.449 2.452 1.00 0.00 C ATOM 456 O GLU A 29 2.257 -6.350 2.830 1.00 0.00 O ATOM 457 CB GLU A 29 -0.701 -5.811 4.057 1.00 0.00 C ATOM 458 CG GLU A 29 -0.392 -4.839 5.198 1.00 0.00 C ATOM 459 CD GLU A 29 0.291 -5.592 6.341 1.00 0.00 C ATOM 460 OE1 GLU A 29 1.340 -6.167 6.101 1.00 0.00 O ATOM 461 OE2 GLU A 29 -0.246 -5.580 7.436 1.00 0.00 O ATOM 0 H GLU A 29 -1.880 -5.207 1.934 1.00 0.00 H new ATOM 0 HA GLU A 29 0.563 -4.434 2.983 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.772 -5.825 3.857 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.417 -6.824 4.342 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.253 -4.036 4.841 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.312 -4.375 5.553 1.00 0.00 H new ATOM 468 N ALA A 30 0.715 -7.469 1.737 1.00 0.00 N ATOM 469 CA ALA A 30 1.683 -8.537 1.370 1.00 0.00 C ATOM 470 C ALA A 30 2.860 -7.928 0.605 1.00 0.00 C ATOM 471 O ALA A 30 4.002 -8.057 0.999 1.00 0.00 O ATOM 472 CB ALA A 30 0.979 -9.569 0.489 1.00 0.00 C ATOM 0 H ALA A 30 -0.235 -7.607 1.392 1.00 0.00 H new ATOM 0 HA ALA A 30 2.056 -9.018 2.274 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.683 -10.355 0.216 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.143 -10.005 1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.609 -9.084 -0.414 1.00 0.00 H new ATOM 478 N LYS A 31 2.592 -7.271 -0.490 1.00 0.00 N ATOM 479 CA LYS A 31 3.694 -6.660 -1.284 1.00 0.00 C ATOM 480 C LYS A 31 4.436 -5.628 -0.431 1.00 0.00 C ATOM 481 O LYS A 31 5.575 -5.295 -0.694 1.00 0.00 O ATOM 482 CB LYS A 31 3.108 -5.971 -2.518 1.00 0.00 C ATOM 483 CG LYS A 31 2.990 -6.984 -3.659 1.00 0.00 C ATOM 484 CD LYS A 31 2.247 -8.227 -3.165 1.00 0.00 C ATOM 485 CE LYS A 31 1.712 -9.012 -4.364 1.00 0.00 C ATOM 486 NZ LYS A 31 0.328 -9.483 -4.072 1.00 0.00 N ATOM 0 H LYS A 31 1.656 -7.131 -0.869 1.00 0.00 H new ATOM 0 HA LYS A 31 4.390 -7.439 -1.594 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.128 -5.554 -2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.744 -5.139 -2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.458 -6.540 -4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.981 -7.259 -4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.917 -8.854 -2.576 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.425 -7.936 -2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.713 -8.383 -5.254 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.360 -9.863 -4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.036 -10.017 -4.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.340 -10.097 -3.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.287 -8.664 -3.892 1.00 0.00 H new ATOM 500 N LEU A 32 3.800 -5.117 0.587 1.00 0.00 N ATOM 501 CA LEU A 32 4.469 -4.104 1.452 1.00 0.00 C ATOM 502 C LEU A 32 5.869 -4.592 1.837 1.00 0.00 C ATOM 503 O LEU A 32 6.866 -4.067 1.384 1.00 0.00 O ATOM 504 CB LEU A 32 3.638 -3.891 2.719 1.00 0.00 C ATOM 505 CG LEU A 32 4.263 -2.775 3.558 1.00 0.00 C ATOM 506 CD1 LEU A 32 4.071 -1.433 2.849 1.00 0.00 C ATOM 507 CD2 LEU A 32 3.583 -2.730 4.928 1.00 0.00 C ATOM 0 H LEU A 32 2.846 -5.357 0.857 1.00 0.00 H new ATOM 0 HA LEU A 32 4.554 -3.164 0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.613 -3.631 2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.594 -4.814 3.297 1.00 0.00 H new ATOM 0 HG LEU A 32 5.328 -2.968 3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.517 -0.638 3.447 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.553 -1.465 1.872 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.006 -1.238 2.722 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.026 -1.936 5.528 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.518 -2.536 4.799 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.720 -3.686 5.434 1.00 0.00 H new ATOM 519 N LYS A 33 5.951 -5.588 2.676 1.00 0.00 N ATOM 520 CA LYS A 33 7.284 -6.106 3.097 1.00 0.00 C ATOM 521 C LYS A 33 8.090 -6.525 1.865 1.00 0.00 C ATOM 522 O LYS A 33 9.299 -6.410 1.835 1.00 0.00 O ATOM 523 CB LYS A 33 7.093 -7.316 4.013 1.00 0.00 C ATOM 524 CG LYS A 33 8.441 -7.725 4.610 1.00 0.00 C ATOM 525 CD LYS A 33 8.455 -9.236 4.852 1.00 0.00 C ATOM 526 CE LYS A 33 8.607 -9.512 6.349 1.00 0.00 C ATOM 527 NZ LYS A 33 7.284 -9.357 7.018 1.00 0.00 N ATOM 0 H LYS A 33 5.151 -6.067 3.089 1.00 0.00 H new ATOM 0 HA LYS A 33 7.822 -5.322 3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.389 -7.074 4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.666 -8.146 3.451 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.250 -7.447 3.934 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.612 -7.194 5.547 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.533 -9.683 4.481 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.276 -9.696 4.302 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.991 -10.520 6.507 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.330 -8.823 6.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.386 -9.544 8.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.935 -8.387 6.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.607 -10.031 6.608 1.00 0.00 H new ATOM 541 N ALA A 34 7.431 -7.015 0.851 1.00 0.00 N ATOM 542 CA ALA A 34 8.161 -7.446 -0.375 1.00 0.00 C ATOM 543 C ALA A 34 9.062 -6.311 -0.866 1.00 0.00 C ATOM 544 O ALA A 34 10.143 -6.539 -1.371 1.00 0.00 O ATOM 545 CB ALA A 34 7.152 -7.804 -1.468 1.00 0.00 C ATOM 0 H ALA A 34 6.419 -7.136 0.818 1.00 0.00 H new ATOM 0 HA ALA A 34 8.774 -8.317 -0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.684 -8.119 -2.365 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.513 -8.616 -1.121 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.539 -6.932 -1.697 1.00 0.00 H new ATOM 551 N GLU A 35 8.625 -5.090 -0.725 1.00 0.00 N ATOM 552 CA GLU A 35 9.457 -3.943 -1.188 1.00 0.00 C ATOM 553 C GLU A 35 10.619 -3.720 -0.216 1.00 0.00 C ATOM 554 O GLU A 35 11.734 -3.454 -0.619 1.00 0.00 O ATOM 555 CB GLU A 35 8.595 -2.679 -1.245 1.00 0.00 C ATOM 556 CG GLU A 35 8.561 -2.148 -2.679 1.00 0.00 C ATOM 557 CD GLU A 35 7.475 -1.076 -2.801 1.00 0.00 C ATOM 558 OE1 GLU A 35 7.695 0.020 -2.312 1.00 0.00 O ATOM 559 OE2 GLU A 35 6.443 -1.370 -3.380 1.00 0.00 O ATOM 0 H GLU A 35 7.729 -4.837 -0.310 1.00 0.00 H new ATOM 0 HA GLU A 35 9.853 -4.163 -2.180 1.00 0.00 H new ATOM 0 HB2 GLU A 35 7.584 -2.900 -0.904 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.999 -1.920 -0.575 1.00 0.00 H new ATOM 0 HG2 GLU A 35 9.531 -1.730 -2.946 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.362 -2.963 -3.375 1.00 0.00 H new ATOM 566 N ILE A 36 10.366 -3.821 1.060 1.00 0.00 N ATOM 567 CA ILE A 36 11.454 -3.608 2.056 1.00 0.00 C ATOM 568 C ILE A 36 12.634 -4.531 1.742 1.00 0.00 C ATOM 569 O ILE A 36 13.753 -4.279 2.142 1.00 0.00 O ATOM 570 CB ILE A 36 10.927 -3.918 3.459 1.00 0.00 C ATOM 571 CG1 ILE A 36 9.803 -2.939 3.808 1.00 0.00 C ATOM 572 CG2 ILE A 36 12.061 -3.773 4.475 1.00 0.00 C ATOM 573 CD1 ILE A 36 8.909 -3.552 4.888 1.00 0.00 C ATOM 0 H ILE A 36 9.452 -4.042 1.456 1.00 0.00 H new ATOM 0 HA ILE A 36 11.786 -2.571 2.009 1.00 0.00 H new ATOM 0 HB ILE A 36 10.544 -4.938 3.486 1.00 0.00 H new ATOM 0 HG12 ILE A 36 10.223 -1.997 4.160 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.214 -2.713 2.919 1.00 0.00 H new ATOM 0 HG21 ILE A 36 11.685 -3.994 5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.863 -4.469 4.227 1.00 0.00 H new ATOM 0 HG23 ILE A 36 12.445 -2.753 4.449 1.00 0.00 H new ATOM 0 HD11 ILE A 36 8.109 -2.855 5.137 1.00 0.00 H new ATOM 0 HD12 ILE A 36 8.478 -4.483 4.519 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.503 -3.756 5.779 1.00 0.00 H new ATOM 585 N GLN A 37 12.395 -5.600 1.033 1.00 0.00 N ATOM 586 CA GLN A 37 13.501 -6.536 0.701 1.00 0.00 C ATOM 587 C GLN A 37 14.226 -6.058 -0.559 1.00 0.00 C ATOM 588 O GLN A 37 14.566 -6.841 -1.424 1.00 0.00 O ATOM 589 CB GLN A 37 12.930 -7.936 0.462 1.00 0.00 C ATOM 590 CG GLN A 37 13.956 -8.985 0.895 1.00 0.00 C ATOM 591 CD GLN A 37 13.827 -10.224 0.007 1.00 0.00 C ATOM 592 OE1 GLN A 37 14.128 -10.177 -1.169 1.00 0.00 O ATOM 593 NE2 GLN A 37 13.389 -11.340 0.524 1.00 0.00 N ATOM 0 H GLN A 37 11.479 -5.864 0.670 1.00 0.00 H new ATOM 0 HA GLN A 37 14.207 -6.566 1.531 1.00 0.00 H new ATOM 0 HB2 GLN A 37 12.004 -8.064 1.023 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.684 -8.065 -0.592 1.00 0.00 H new ATOM 0 HG2 GLN A 37 14.963 -8.575 0.821 1.00 0.00 H new ATOM 0 HG3 GLN A 37 13.797 -9.255 1.939 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.136 -11.380 1.511 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.300 -12.172 -0.059 1.00 0.00 H new ATOM 602 N LYS A 38 14.466 -4.781 -0.670 1.00 0.00 N ATOM 603 CA LYS A 38 15.171 -4.258 -1.875 1.00 0.00 C ATOM 604 C LYS A 38 15.061 -2.733 -1.910 1.00 0.00 C ATOM 605 O LYS A 38 16.043 -2.046 -2.113 1.00 0.00 O ATOM 606 CB LYS A 38 14.529 -4.844 -3.134 1.00 0.00 C ATOM 607 CG LYS A 38 15.497 -5.831 -3.790 1.00 0.00 C ATOM 608 CD LYS A 38 14.715 -7.027 -4.335 1.00 0.00 C ATOM 609 CE LYS A 38 14.876 -7.092 -5.855 1.00 0.00 C ATOM 610 NZ LYS A 38 14.052 -6.023 -6.488 1.00 0.00 N ATOM 0 H LYS A 38 14.205 -4.077 0.020 1.00 0.00 H new ATOM 0 HA LYS A 38 16.222 -4.545 -1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.597 -5.348 -2.879 1.00 0.00 H new ATOM 0 HB3 LYS A 38 14.279 -4.046 -3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 38 16.041 -5.341 -4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 38 16.237 -6.167 -3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.077 -7.949 -3.881 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.661 -6.935 -4.074 1.00 0.00 H new ATOM 0 HE2 LYS A 38 15.924 -6.967 -6.126 1.00 0.00 H new ATOM 0 HE3 LYS A 38 14.567 -8.070 -6.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 14.161 -6.067 -7.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 13.052 -6.162 -6.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 14.367 -5.093 -6.146 1.00 0.00 H new HETATM 624 N NH2 A 39 13.891 -2.173 -1.773 1.00 0.00 N TER 627 NH2 A 39