USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 257 hydrogens (48 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 4 DPN H2 : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 6 2ML H : A 6 2ML N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 10 NLE HN2 : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 10 NLE H : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 32 2ML H : A 32 2ML N : A 31 ASP C :(H bumps) USER MOD Set 1.1: A 22 GLN : amide:sc= -0.86! C(o=-2!,f=-4.4!) USER MOD Set 1.2: A 26 ASN : amide:sc= -1.18! X(o=-2!,f=-2.3) USER MOD Set 2.1: A 21 GLN : amide:sc= -1.47! X(o=-7.4!,f=-7.5) USER MOD Set 2.2: A 25 ASN : amide:sc= -5.95! C(o=-7.4!,f=-13!) USER MOD Single : A 1 ASP N :NH3+ -165:sc= -0.0557 (180deg=-0.481) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HE2:sc= -2.12 K(o=-2.1,f=-3.4!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0845 X(o=-0.085,f=-0.45) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 160:sc= -21.6! (180deg=-23!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.333 14.995 -6.138 1.00 0.00 N ATOM 2 CA ASP A 1 -13.284 16.092 -6.188 1.00 0.00 C ATOM 3 C ASP A 1 -14.302 15.933 -5.056 1.00 0.00 C ATOM 4 O ASP A 1 -14.777 16.921 -4.499 1.00 0.00 O ATOM 5 CB ASP A 1 -14.049 16.099 -7.512 1.00 0.00 C ATOM 6 CG ASP A 1 -13.754 17.293 -8.424 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.939 18.141 -8.002 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.351 17.330 -9.521 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.507 15.225 -6.726 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.027 14.845 -5.155 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.783 14.129 -6.497 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.727 17.024 -6.088 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.817 15.182 -8.053 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.117 16.081 -7.297 1.00 0.00 H new ATOM 12 N LEU A 2 -14.605 14.680 -4.750 1.00 0.00 N ATOM 13 CA LEU A 2 -15.558 14.377 -3.695 1.00 0.00 C ATOM 14 C LEU A 2 -15.646 12.861 -3.512 1.00 0.00 C ATOM 15 O LEU A 2 -16.738 12.310 -3.387 1.00 0.00 O ATOM 16 CB LEU A 2 -16.906 15.042 -3.982 1.00 0.00 C ATOM 17 CG LEU A 2 -17.585 14.640 -5.293 1.00 0.00 C ATOM 18 CD1 LEU A 2 -18.824 13.782 -5.026 1.00 0.00 C ATOM 19 CD2 LEU A 2 -17.912 15.870 -6.142 1.00 0.00 C ATOM 0 H LEU A 2 -14.208 13.863 -5.214 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.220 14.793 -2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.584 14.814 -3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.762 16.122 -3.986 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.887 14.030 -5.867 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -19.289 13.509 -5.973 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -18.532 12.878 -4.491 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -19.535 14.347 -4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -18.394 15.555 -7.068 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -18.583 16.526 -5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.992 16.406 -6.376 1.00 0.00 H new ATOM 30 N SER A 3 -14.481 12.230 -3.503 1.00 0.00 N ATOM 31 CA SER A 3 -14.413 10.788 -3.338 1.00 0.00 C ATOM 32 C SER A 3 -12.954 10.329 -3.340 1.00 0.00 C ATOM 33 O SER A 3 -12.572 9.460 -2.558 1.00 0.00 O ATOM 34 CB SER A 3 -15.197 10.069 -4.439 1.00 0.00 C ATOM 35 OG SER A 3 -14.875 8.683 -4.505 1.00 0.00 O ATOM 0 H SER A 3 -13.577 12.691 -3.607 1.00 0.00 H new ATOM 0 HA SER A 3 -14.867 10.532 -2.380 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.266 10.185 -4.258 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.984 10.537 -5.400 1.00 0.00 H new ATOM 0 HG SER A 3 -15.397 8.260 -5.218 1.00 0.00 H new HETATM 40 N DPN A 4 -12.178 10.933 -4.227 1.00 0.00 N HETATM 41 CA DPN A 4 -10.769 10.598 -4.342 1.00 0.00 C HETATM 42 C DPN A 4 -10.045 10.814 -3.011 1.00 0.00 C HETATM 43 O DPN A 4 -9.166 10.035 -2.646 1.00 0.00 O HETATM 44 CB DPN A 4 -10.690 9.117 -4.717 1.00 0.00 C HETATM 45 CG DPN A 4 -10.622 8.860 -6.224 1.00 0.00 C HETATM 46 CD1 DPN A 4 -9.625 8.088 -6.737 1.00 0.00 C HETATM 47 CD2 DPN A 4 -11.556 9.402 -7.050 1.00 0.00 C HETATM 48 CE1 DPN A 4 -9.561 7.850 -8.135 1.00 0.00 C HETATM 49 CE2 DPN A 4 -11.492 9.163 -8.448 1.00 0.00 C HETATM 50 CZ DPN A 4 -10.496 8.393 -8.961 1.00 0.00 C HETATM 0 HZ DPN A 4 -10.446 8.211 -10.034 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -12.241 9.597 -9.110 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -8.763 7.232 -8.547 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -12.354 10.020 -6.639 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -8.876 7.653 -6.075 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -9.811 8.679 -4.244 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -11.560 8.603 -4.310 1.00 0.00 H new HETATM 0 HA DPN A 4 -10.295 11.233 -5.091 1.00 0.00 H new ATOM 60 N HIS A 5 -10.440 11.875 -2.324 1.00 0.00 N ATOM 61 CA HIS A 5 -9.839 12.203 -1.042 1.00 0.00 C ATOM 62 C HIS A 5 -9.763 10.945 -0.174 1.00 0.00 C ATOM 63 O HIS A 5 -8.919 10.851 0.715 1.00 0.00 O ATOM 64 CB HIS A 5 -10.597 13.346 -0.365 1.00 0.00 C ATOM 65 CG HIS A 5 -11.584 12.893 0.683 1.00 0.00 C ATOM 66 ND1 HIS A 5 -11.197 12.318 1.881 1.00 0.00 N ATOM 67 CD2 HIS A 5 -12.948 12.937 0.701 1.00 0.00 C ATOM 68 CE1 HIS A 5 -12.286 12.031 2.580 1.00 0.00 C ATOM 69 NE2 HIS A 5 -13.370 12.415 1.846 1.00 0.00 N ATOM 0 H HIS A 5 -11.169 12.519 -2.631 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.820 12.559 -1.193 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.877 14.022 0.097 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -11.128 13.917 -1.126 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -10.236 12.144 2.176 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -13.577 13.330 -0.084 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.311 11.574 3.558 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.658 10.011 -0.463 1.00 0.00 N HETATM 78 CA 2ML A 6 -10.702 8.763 0.280 1.00 0.00 C HETATM 79 CB1 2ML A 6 -11.852 7.884 -0.217 1.00 0.00 C HETATM 80 CB2 2ML A 6 -10.997 9.111 1.750 1.00 0.00 C HETATM 81 CG 2ML A 6 -13.261 8.351 0.152 1.00 0.00 C HETATM 82 CD1 2ML A 6 -14.251 8.049 -0.975 1.00 0.00 C HETATM 83 CD2 2ML A 6 -13.708 7.746 1.484 1.00 0.00 C HETATM 84 C 2ML A 6 -9.333 8.083 0.210 1.00 0.00 C HETATM 85 O 2ML A 6 -9.024 7.217 1.027 1.00 0.00 O HETATM 0 HD23 2ML A 6 -13.709 6.659 1.408 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -13.021 8.053 2.272 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -14.713 8.094 1.723 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -13.938 8.566 -1.882 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -14.276 6.975 -1.159 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -15.245 8.391 -0.687 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -10.208 9.757 2.136 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -11.954 9.628 1.816 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -11.037 8.195 2.340 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -11.787 7.814 -1.303 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -11.710 6.877 0.176 1.00 0.00 H new HETATM 0 HG 2ML A 6 -13.239 9.433 0.281 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.341 10.191 -1.199 1.00 0.00 H new ATOM 99 N LEU A 7 -8.549 8.502 -0.773 1.00 0.00 N ATOM 100 CA LEU A 7 -7.221 7.944 -0.960 1.00 0.00 C ATOM 101 C LEU A 7 -6.319 8.993 -1.611 1.00 0.00 C ATOM 102 O LEU A 7 -5.865 8.812 -2.742 1.00 0.00 O ATOM 103 CB LEU A 7 -7.297 6.628 -1.739 1.00 0.00 C ATOM 104 CG LEU A 7 -7.745 6.739 -3.198 1.00 0.00 C ATOM 105 CD1 LEU A 7 -6.646 6.255 -4.147 1.00 0.00 C ATOM 106 CD2 LEU A 7 -9.064 5.997 -3.423 1.00 0.00 C ATOM 0 H LEU A 7 -8.808 9.221 -1.448 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.775 7.692 0.002 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.314 6.157 -1.716 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.983 5.959 -1.219 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.924 7.791 -3.422 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.990 6.344 -5.178 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.752 6.863 -4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.412 5.212 -3.932 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.361 6.091 -4.468 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.935 4.943 -3.176 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.837 6.427 -2.786 1.00 0.00 H new ATOM 117 N ARG A 8 -6.085 10.067 -0.872 1.00 0.00 N ATOM 118 CA ARG A 8 -5.245 11.146 -1.365 1.00 0.00 C ATOM 119 C ARG A 8 -4.336 11.663 -0.247 1.00 0.00 C ATOM 120 O ARG A 8 -3.129 11.797 -0.436 1.00 0.00 O ATOM 121 CB ARG A 8 -6.090 12.302 -1.901 1.00 0.00 C ATOM 122 CG ARG A 8 -6.781 11.915 -3.210 1.00 0.00 C ATOM 123 CD ARG A 8 -6.598 13.003 -4.270 1.00 0.00 C ATOM 124 NE ARG A 8 -5.544 12.603 -5.229 1.00 0.00 N ATOM 125 CZ ARG A 8 -5.323 13.216 -6.400 1.00 0.00 C ATOM 126 NH1 ARG A 8 -6.080 14.259 -6.765 1.00 0.00 N ATOM 127 NH2 ARG A 8 -4.343 12.784 -7.207 1.00 0.00 N ATOM 0 H ARG A 8 -6.462 10.214 0.064 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.638 10.748 -2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.838 12.584 -1.160 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.457 13.175 -2.064 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.372 10.973 -3.576 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.844 11.753 -3.030 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.537 13.170 -4.798 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.329 13.945 -3.793 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.949 11.812 -4.983 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.826 14.588 -6.151 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.911 14.725 -7.657 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.767 11.990 -6.929 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.174 13.250 -8.099 1.00 0.00 H new ATOM 138 N LYS A 9 -4.953 11.940 0.893 1.00 0.00 N ATOM 139 CA LYS A 9 -4.215 12.439 2.040 1.00 0.00 C ATOM 140 C LYS A 9 -3.390 11.303 2.644 1.00 0.00 C ATOM 141 O LYS A 9 -2.287 11.527 3.141 1.00 0.00 O ATOM 142 CB LYS A 9 -5.163 13.108 3.037 1.00 0.00 C ATOM 143 CG LYS A 9 -4.701 12.873 4.476 1.00 0.00 C ATOM 144 CD LYS A 9 -5.322 11.599 5.051 1.00 0.00 C ATOM 145 CE LYS A 9 -4.584 11.151 6.315 1.00 0.00 C ATOM 146 NZ LYS A 9 -5.216 11.736 7.519 1.00 0.00 N ATOM 0 H LYS A 9 -5.955 11.828 1.046 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.513 13.214 1.733 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.210 14.178 2.837 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.171 12.714 2.906 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.614 12.797 4.505 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.977 13.727 5.094 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.373 11.775 5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.288 10.805 4.305 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.595 10.063 6.383 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.539 11.456 6.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.703 11.422 8.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.183 12.774 7.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.206 11.424 7.578 1.00 0.00 H new HETATM 156 N NLE A 10 -3.954 10.105 2.583 1.00 0.00 N HETATM 157 CA NLE A 10 -3.284 8.933 3.117 1.00 0.00 C HETATM 158 C NLE A 10 -1.913 8.740 2.466 1.00 0.00 C HETATM 159 O NLE A 10 -0.912 8.570 3.159 1.00 0.00 O HETATM 160 CB NLE A 10 -4.153 7.685 2.879 1.00 0.00 C HETATM 161 CG NLE A 10 -3.608 6.516 3.718 1.00 0.00 C HETATM 162 CD NLE A 10 -2.544 5.756 2.906 1.00 0.00 C HETATM 163 CE NLE A 10 -1.322 5.477 3.799 1.00 0.00 C HETATM 0 HG3 NLE A 10 -3.175 6.891 4.645 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -4.420 5.843 3.994 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -0.905 6.421 4.151 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -1.626 4.874 4.654 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -0.567 4.939 3.225 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -2.957 4.819 2.532 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -2.247 6.342 2.037 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -5.188 7.891 3.152 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -4.149 7.421 1.821 1.00 0.00 H new HETATM 0 HA NLE A 10 -3.137 9.079 4.187 1.00 0.00 H new ATOM 175 N ILE A 11 -1.914 8.772 1.142 1.00 0.00 N ATOM 176 CA ILE A 11 -0.682 8.602 0.389 1.00 0.00 C ATOM 177 C ILE A 11 0.245 9.788 0.663 1.00 0.00 C ATOM 178 O ILE A 11 0.706 9.974 1.787 1.00 0.00 O ATOM 179 CB ILE A 11 -0.987 8.390 -1.095 1.00 0.00 C ATOM 180 CG1 ILE A 11 -1.981 7.243 -1.292 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.300 8.175 -1.894 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.218 7.715 -2.059 1.00 0.00 C ATOM 0 H ILE A 11 -2.747 8.913 0.571 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.157 7.704 0.714 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.458 9.295 -1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.500 6.430 -1.835 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.280 6.845 -0.322 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.055 8.027 -2.946 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.943 9.049 -1.791 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.821 7.295 -1.515 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.908 6.881 -2.185 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.710 8.512 -1.501 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.918 8.089 -3.038 1.00 0.00 H new ATOM 193 N GLU A 12 0.491 10.560 -0.386 1.00 0.00 N ATOM 194 CA GLU A 12 1.354 11.723 -0.273 1.00 0.00 C ATOM 195 C GLU A 12 2.400 11.503 0.822 1.00 0.00 C ATOM 196 O GLU A 12 3.449 10.911 0.572 1.00 0.00 O ATOM 197 CB GLU A 12 0.538 12.989 -0.005 1.00 0.00 C ATOM 198 CG GLU A 12 -0.256 13.403 -1.245 1.00 0.00 C ATOM 199 CD GLU A 12 -0.634 14.885 -1.185 1.00 0.00 C ATOM 200 OE1 GLU A 12 -1.546 15.206 -0.393 1.00 0.00 O ATOM 201 OE2 GLU A 12 -0.001 15.663 -1.932 1.00 0.00 O ATOM 0 H GLU A 12 0.107 10.402 -1.318 1.00 0.00 H new ATOM 0 HA GLU A 12 1.872 11.859 -1.222 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.144 12.816 0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.204 13.799 0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.335 13.211 -2.140 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.159 12.797 -1.322 1.00 0.00 H new ATOM 206 N ILE A 13 2.078 11.992 2.011 1.00 0.00 N ATOM 207 CA ILE A 13 2.976 11.855 3.144 1.00 0.00 C ATOM 208 C ILE A 13 3.641 10.477 3.100 1.00 0.00 C ATOM 209 O ILE A 13 4.851 10.375 2.905 1.00 0.00 O ATOM 210 CB ILE A 13 2.236 12.139 4.452 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.022 13.641 4.647 1.00 0.00 C ATOM 212 CG2 ILE A 13 2.960 11.504 5.641 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.333 14.337 5.023 1.00 0.00 C ATOM 0 H ILE A 13 1.208 12.484 2.214 1.00 0.00 H new ATOM 0 HA ILE A 13 3.774 12.596 3.089 1.00 0.00 H new ATOM 0 HB ILE A 13 1.250 11.679 4.392 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.624 14.077 3.731 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.280 13.808 5.428 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.413 11.721 6.558 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.016 10.425 5.499 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.968 11.913 5.714 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.153 15.404 5.156 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.716 13.915 5.952 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.065 14.188 4.229 1.00 0.00 H new ATOM 224 N GLU A 14 2.821 9.454 3.284 1.00 0.00 N ATOM 225 CA GLU A 14 3.314 8.087 3.267 1.00 0.00 C ATOM 226 C GLU A 14 4.326 7.902 2.135 1.00 0.00 C ATOM 227 O GLU A 14 5.392 7.322 2.339 1.00 0.00 O ATOM 228 CB GLU A 14 2.161 7.090 3.141 1.00 0.00 C ATOM 229 CG GLU A 14 1.730 6.573 4.515 1.00 0.00 C ATOM 230 CD GLU A 14 1.970 5.066 4.635 1.00 0.00 C ATOM 231 OE1 GLU A 14 1.896 4.395 3.583 1.00 0.00 O ATOM 232 OE2 GLU A 14 2.221 4.620 5.774 1.00 0.00 O ATOM 0 H GLU A 14 1.818 9.544 3.446 1.00 0.00 H new ATOM 0 HA GLU A 14 3.818 7.891 4.214 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.315 7.568 2.647 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.466 6.253 2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.284 7.096 5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.674 6.790 4.674 1.00 0.00 H new ATOM 237 N LYS A 15 3.957 8.404 0.966 1.00 0.00 N ATOM 238 CA LYS A 15 4.819 8.301 -0.200 1.00 0.00 C ATOM 239 C LYS A 15 6.086 9.125 0.036 1.00 0.00 C ATOM 240 O LYS A 15 7.195 8.593 -0.015 1.00 0.00 O ATOM 241 CB LYS A 15 4.056 8.693 -1.467 1.00 0.00 C ATOM 242 CG LYS A 15 3.851 7.482 -2.379 1.00 0.00 C ATOM 243 CD LYS A 15 3.041 6.394 -1.671 1.00 0.00 C ATOM 244 CE LYS A 15 2.309 5.509 -2.684 1.00 0.00 C ATOM 245 NZ LYS A 15 3.014 4.218 -2.849 1.00 0.00 N ATOM 0 H LYS A 15 3.072 8.884 0.801 1.00 0.00 H new ATOM 0 HA LYS A 15 5.133 7.269 -0.353 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.089 9.117 -1.197 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.606 9.467 -2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.336 7.790 -3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.819 7.082 -2.681 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.704 5.782 -1.060 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.319 6.854 -0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.287 5.332 -2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.246 6.021 -3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.505 3.630 -3.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.981 4.392 -3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.052 3.724 -1.935 1.00 0.00 H new ATOM 255 N GLN A 16 5.881 10.409 0.287 1.00 0.00 N ATOM 256 CA GLN A 16 6.994 11.311 0.529 1.00 0.00 C ATOM 257 C GLN A 16 8.023 10.650 1.449 1.00 0.00 C ATOM 258 O GLN A 16 9.185 10.498 1.078 1.00 0.00 O ATOM 259 CB GLN A 16 6.506 12.637 1.117 1.00 0.00 C ATOM 260 CG GLN A 16 6.627 13.768 0.093 1.00 0.00 C ATOM 261 CD GLN A 16 5.811 13.459 -1.164 1.00 0.00 C ATOM 262 OE1 GLN A 16 6.307 12.922 -2.141 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.535 13.827 -1.084 1.00 0.00 N ATOM 0 H GLN A 16 4.961 10.847 0.328 1.00 0.00 H new ATOM 0 HA GLN A 16 7.475 11.528 -0.425 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.468 12.538 1.434 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.089 12.882 2.005 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.281 14.702 0.535 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.674 13.911 -0.175 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.185 14.272 -0.236 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.907 13.664 -1.871 1.00 0.00 H new ATOM 270 N GLU A 17 7.558 10.274 2.631 1.00 0.00 N ATOM 271 CA GLU A 17 8.423 9.632 3.607 1.00 0.00 C ATOM 272 C GLU A 17 8.917 8.286 3.073 1.00 0.00 C ATOM 273 O GLU A 17 10.120 8.031 3.040 1.00 0.00 O ATOM 274 CB GLU A 17 7.707 9.461 4.947 1.00 0.00 C ATOM 275 CG GLU A 17 8.460 10.182 6.068 1.00 0.00 C ATOM 276 CD GLU A 17 8.534 9.313 7.324 1.00 0.00 C ATOM 277 OE1 GLU A 17 7.450 9.011 7.871 1.00 0.00 O ATOM 278 OE2 GLU A 17 9.672 8.969 7.711 1.00 0.00 O ATOM 0 H GLU A 17 6.593 10.402 2.935 1.00 0.00 H new ATOM 0 HA GLU A 17 9.288 10.274 3.775 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.693 9.854 4.874 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.622 8.401 5.185 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.467 10.431 5.733 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.960 11.122 6.301 1.00 0.00 H new ATOM 283 N LYS A 18 7.963 7.460 2.670 1.00 0.00 N ATOM 284 CA LYS A 18 8.286 6.146 2.141 1.00 0.00 C ATOM 285 C LYS A 18 8.899 6.299 0.747 1.00 0.00 C ATOM 286 O LYS A 18 9.534 7.310 0.451 1.00 0.00 O ATOM 287 CB LYS A 18 7.056 5.237 2.174 1.00 0.00 C ATOM 288 CG LYS A 18 6.396 5.259 3.556 1.00 0.00 C ATOM 289 CD LYS A 18 6.646 3.948 4.303 1.00 0.00 C ATOM 290 CE LYS A 18 5.376 3.095 4.354 1.00 0.00 C ATOM 291 NZ LYS A 18 5.431 2.152 5.494 1.00 0.00 N ATOM 0 H LYS A 18 6.966 7.675 2.699 1.00 0.00 H new ATOM 0 HA LYS A 18 9.032 5.657 2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.339 5.561 1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.346 4.217 1.921 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.788 6.094 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.324 5.422 3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.443 3.391 3.810 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.986 4.162 5.316 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.502 3.739 4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.265 2.542 3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.562 1.581 5.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.254 1.526 5.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.515 2.686 6.382 1.00 0.00 H new ATOM 301 N GLU A 19 8.686 5.281 -0.074 1.00 0.00 N ATOM 302 CA GLU A 19 9.209 5.290 -1.429 1.00 0.00 C ATOM 303 C GLU A 19 10.738 5.271 -1.408 1.00 0.00 C ATOM 304 O GLU A 19 11.355 4.251 -1.714 1.00 0.00 O ATOM 305 CB GLU A 19 8.686 6.497 -2.211 1.00 0.00 C ATOM 306 CG GLU A 19 7.210 6.319 -2.571 1.00 0.00 C ATOM 307 CD GLU A 19 6.885 6.999 -3.903 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.272 8.179 -4.047 1.00 0.00 O ATOM 309 OE2 GLU A 19 6.258 6.323 -4.746 1.00 0.00 O ATOM 0 H GLU A 19 8.158 4.444 0.174 1.00 0.00 H new ATOM 0 HA GLU A 19 8.861 4.391 -1.938 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.813 7.402 -1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.273 6.628 -3.120 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.973 5.257 -2.633 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.586 6.739 -1.782 1.00 0.00 H new ATOM 314 N LYS A 20 11.308 6.411 -1.044 1.00 0.00 N ATOM 315 CA LYS A 20 12.753 6.538 -0.978 1.00 0.00 C ATOM 316 C LYS A 20 13.348 5.257 -0.391 1.00 0.00 C ATOM 317 O LYS A 20 14.076 4.537 -1.073 1.00 0.00 O ATOM 318 CB LYS A 20 13.146 7.804 -0.213 1.00 0.00 C ATOM 319 CG LYS A 20 13.552 8.922 -1.176 1.00 0.00 C ATOM 320 CD LYS A 20 12.548 9.049 -2.324 1.00 0.00 C ATOM 321 CE LYS A 20 12.064 10.492 -2.471 1.00 0.00 C ATOM 322 NZ LYS A 20 13.109 11.327 -3.104 1.00 0.00 N ATOM 0 H LYS A 20 10.794 7.255 -0.792 1.00 0.00 H new ATOM 0 HA LYS A 20 13.170 6.655 -1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.310 8.135 0.403 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.972 7.583 0.463 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.614 9.867 -0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.545 8.718 -1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.011 8.720 -3.255 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.697 8.393 -2.142 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.156 10.518 -3.073 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.809 10.898 -1.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.764 12.304 -3.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.966 11.317 -2.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.332 10.948 -4.046 1.00 0.00 H new ATOM 332 N GLN A 21 13.015 5.010 0.868 1.00 0.00 N ATOM 333 CA GLN A 21 13.507 3.827 1.554 1.00 0.00 C ATOM 334 C GLN A 21 13.139 2.567 0.769 1.00 0.00 C ATOM 335 O GLN A 21 13.988 1.707 0.534 1.00 0.00 O ATOM 336 CB GLN A 21 12.967 3.759 2.984 1.00 0.00 C ATOM 337 CG GLN A 21 14.042 4.166 3.995 1.00 0.00 C ATOM 338 CD GLN A 21 15.253 3.236 3.912 1.00 0.00 C ATOM 339 OE1 GLN A 21 15.284 2.161 4.488 1.00 0.00 O ATOM 340 NE2 GLN A 21 16.247 3.707 3.164 1.00 0.00 N ATOM 0 H GLN A 21 12.411 5.609 1.431 1.00 0.00 H new ATOM 0 HA GLN A 21 14.594 3.890 1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.103 4.416 3.082 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.624 2.747 3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.354 5.193 3.806 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.627 4.140 5.003 1.00 0.00 H new ATOM 0 HE21 GLN A 21 16.157 4.615 2.709 1.00 0.00 H new ATOM 0 HE22 GLN A 21 17.100 3.160 3.046 1.00 0.00 H new ATOM 347 N GLN A 22 11.873 2.495 0.385 1.00 0.00 N ATOM 348 CA GLN A 22 11.382 1.354 -0.369 1.00 0.00 C ATOM 349 C GLN A 22 12.308 1.061 -1.551 1.00 0.00 C ATOM 350 O GLN A 22 13.295 1.765 -1.761 1.00 0.00 O ATOM 351 CB GLN A 22 9.946 1.585 -0.841 1.00 0.00 C ATOM 352 CG GLN A 22 8.977 1.610 0.342 1.00 0.00 C ATOM 353 CD GLN A 22 9.190 0.398 1.251 1.00 0.00 C ATOM 354 OE1 GLN A 22 8.824 -0.721 0.932 1.00 0.00 O ATOM 355 NE2 GLN A 22 9.800 0.682 2.398 1.00 0.00 N ATOM 0 H GLN A 22 11.172 3.209 0.582 1.00 0.00 H new ATOM 0 HA GLN A 22 11.377 0.484 0.288 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.886 2.528 -1.385 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.657 0.797 -1.536 1.00 0.00 H new ATOM 0 HG2 GLN A 22 9.119 2.527 0.914 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.950 1.618 -0.024 1.00 0.00 H new ATOM 0 HE21 GLN A 22 10.080 1.641 2.603 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.988 -0.059 3.073 1.00 0.00 H new ATOM 362 N ALA A 23 11.957 0.020 -2.292 1.00 0.00 N ATOM 363 CA ALA A 23 12.745 -0.375 -3.448 1.00 0.00 C ATOM 364 C ALA A 23 13.942 -1.207 -2.983 1.00 0.00 C ATOM 365 O ALA A 23 14.153 -2.320 -3.464 1.00 0.00 O ATOM 366 CB ALA A 23 13.168 0.872 -4.227 1.00 0.00 C ATOM 0 H ALA A 23 11.138 -0.562 -2.115 1.00 0.00 H new ATOM 0 HA ALA A 23 12.155 -0.996 -4.122 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.759 0.576 -5.094 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.281 1.412 -4.559 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.766 1.518 -3.584 1.00 0.00 H new ATOM 372 N GLU A 24 14.695 -0.636 -2.055 1.00 0.00 N ATOM 373 CA GLU A 24 15.865 -1.311 -1.520 1.00 0.00 C ATOM 374 C GLU A 24 15.490 -2.118 -0.276 1.00 0.00 C ATOM 375 O GLU A 24 16.278 -2.934 0.200 1.00 0.00 O ATOM 376 CB GLU A 24 16.981 -0.311 -1.211 1.00 0.00 C ATOM 377 CG GLU A 24 17.753 0.059 -2.478 1.00 0.00 C ATOM 378 CD GLU A 24 18.281 -1.191 -3.184 1.00 0.00 C ATOM 379 OE1 GLU A 24 19.015 -1.079 -4.176 1.00 0.00 O ATOM 0 H GLU A 24 14.518 0.287 -1.660 1.00 0.00 H new ATOM 0 HA GLU A 24 16.240 -2.001 -2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.555 0.588 -0.765 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.664 -0.738 -0.477 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.104 0.616 -3.154 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.585 0.715 -2.222 1.00 0.00 H new ATOM 386 N ASN A 25 14.288 -1.860 0.218 1.00 0.00 N ATOM 387 CA ASN A 25 13.799 -2.552 1.398 1.00 0.00 C ATOM 388 C ASN A 25 12.663 -3.495 0.997 1.00 0.00 C ATOM 389 O ASN A 25 11.954 -4.020 1.856 1.00 0.00 O ATOM 390 CB ASN A 25 13.251 -1.563 2.429 1.00 0.00 C ATOM 391 CG ASN A 25 14.132 -0.316 2.514 1.00 0.00 C ATOM 392 OD1 ASN A 25 13.666 0.792 2.727 1.00 0.00 O ATOM 393 ND2 ASN A 25 15.429 -0.555 2.336 1.00 0.00 N ATOM 0 H ASN A 25 13.638 -1.181 -0.178 1.00 0.00 H new ATOM 0 HA ASN A 25 14.632 -3.104 1.835 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.234 -1.277 2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 25 13.198 -2.043 3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.099 0.213 2.374 1.00 0.00 H new ATOM 0 HD22 ASN A 25 15.753 -1.506 2.162 1.00 0.00 H new ATOM 399 N ASN A 26 12.525 -3.683 -0.307 1.00 0.00 N ATOM 400 CA ASN A 26 11.487 -4.554 -0.831 1.00 0.00 C ATOM 401 C ASN A 26 12.112 -5.884 -1.259 1.00 0.00 C ATOM 402 O ASN A 26 11.602 -6.950 -0.920 1.00 0.00 O ATOM 403 CB ASN A 26 10.814 -3.932 -2.057 1.00 0.00 C ATOM 404 CG ASN A 26 9.504 -3.243 -1.672 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.536 -3.234 -2.414 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.527 -2.667 -0.473 1.00 0.00 N ATOM 0 H ASN A 26 13.115 -3.247 -1.016 1.00 0.00 H new ATOM 0 HA ASN A 26 10.744 -4.703 -0.048 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.487 -3.210 -2.519 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.618 -4.705 -2.800 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.701 -2.181 -0.125 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.371 -2.712 0.098 1.00 0.00 H new ATOM 412 N LYS A 27 13.206 -5.777 -1.997 1.00 0.00 N ATOM 413 CA LYS A 27 13.906 -6.958 -2.475 1.00 0.00 C ATOM 414 C LYS A 27 14.204 -7.881 -1.291 1.00 0.00 C ATOM 415 O LYS A 27 14.297 -9.097 -1.456 1.00 0.00 O ATOM 416 CB LYS A 27 15.149 -6.558 -3.272 1.00 0.00 C ATOM 417 CG LYS A 27 16.218 -5.958 -2.357 1.00 0.00 C ATOM 418 CD LYS A 27 16.458 -4.484 -2.687 1.00 0.00 C ATOM 419 CE LYS A 27 17.801 -4.291 -3.392 1.00 0.00 C ATOM 420 NZ LYS A 27 18.339 -2.939 -3.124 1.00 0.00 N ATOM 0 H LYS A 27 13.626 -4.890 -2.276 1.00 0.00 H new ATOM 0 HA LYS A 27 13.279 -7.519 -3.168 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.553 -7.431 -3.785 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.875 -5.835 -4.040 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.908 -6.055 -1.317 1.00 0.00 H new ATOM 0 HG3 LYS A 27 17.149 -6.515 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.653 -4.114 -3.323 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.437 -3.894 -1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.510 -5.045 -3.049 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.678 -4.433 -4.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.363 -2.930 -3.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.871 -2.249 -3.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.162 -2.686 -2.131 1.00 0.00 H new ATOM 432 N LEU A 28 14.346 -7.269 -0.125 1.00 0.00 N ATOM 433 CA LEU A 28 14.632 -8.021 1.085 1.00 0.00 C ATOM 434 C LEU A 28 13.431 -8.905 1.426 1.00 0.00 C ATOM 435 O LEU A 28 13.596 -10.019 1.921 1.00 0.00 O ATOM 436 CB LEU A 28 15.043 -7.078 2.217 1.00 0.00 C ATOM 437 CG LEU A 28 16.013 -5.957 1.837 1.00 0.00 C ATOM 438 CD1 LEU A 28 16.389 -5.119 3.061 1.00 0.00 C ATOM 439 CD2 LEU A 28 17.245 -6.515 1.123 1.00 0.00 C ATOM 0 H LEU A 28 14.268 -6.261 0.008 1.00 0.00 H new ATOM 0 HA LEU A 28 15.483 -8.684 0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.142 -6.627 2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.497 -7.671 3.011 1.00 0.00 H new ATOM 0 HG LEU A 28 15.509 -5.293 1.135 1.00 0.00 H new ATOM 0 HD11 LEU A 28 17.079 -4.330 2.763 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.490 -4.674 3.487 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.866 -5.756 3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.917 -5.697 0.864 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.761 -7.215 1.781 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.936 -7.032 0.214 1.00 0.00 H new ATOM 450 N LEU A 29 12.248 -8.374 1.150 1.00 0.00 N ATOM 451 CA LEU A 29 11.020 -9.102 1.422 1.00 0.00 C ATOM 452 C LEU A 29 10.800 -10.150 0.330 1.00 0.00 C ATOM 453 O LEU A 29 10.014 -11.080 0.507 1.00 0.00 O ATOM 454 CB LEU A 29 9.849 -8.130 1.588 1.00 0.00 C ATOM 455 CG LEU A 29 8.953 -7.945 0.361 1.00 0.00 C ATOM 456 CD1 LEU A 29 7.799 -8.950 0.368 1.00 0.00 C ATOM 457 CD2 LEU A 29 8.456 -6.503 0.256 1.00 0.00 C ATOM 0 H LEU A 29 12.114 -7.449 0.741 1.00 0.00 H new ATOM 0 HA LEU A 29 11.096 -9.639 2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.230 -8.475 2.416 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.248 -7.156 1.872 1.00 0.00 H new ATOM 0 HG LEU A 29 9.549 -8.145 -0.529 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.178 -8.797 -0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.199 -9.964 0.358 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.197 -8.806 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.822 -6.400 -0.625 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.883 -6.250 1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.309 -5.830 0.170 1.00 0.00 H new ATOM 468 N LEU A 30 11.509 -9.966 -0.773 1.00 0.00 N ATOM 469 CA LEU A 30 11.402 -10.885 -1.894 1.00 0.00 C ATOM 470 C LEU A 30 12.412 -12.019 -1.716 1.00 0.00 C ATOM 471 O LEU A 30 12.298 -13.063 -2.357 1.00 0.00 O ATOM 472 CB LEU A 30 11.549 -10.133 -3.219 1.00 0.00 C ATOM 473 CG LEU A 30 12.321 -10.862 -4.321 1.00 0.00 C ATOM 474 CD1 LEU A 30 11.479 -11.985 -4.930 1.00 0.00 C ATOM 475 CD2 LEU A 30 12.819 -9.878 -5.382 1.00 0.00 C ATOM 0 H LEU A 30 12.160 -9.194 -0.915 1.00 0.00 H new ATOM 0 HA LEU A 30 10.412 -11.340 -1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.553 -9.900 -3.594 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.046 -9.183 -3.022 1.00 0.00 H new ATOM 0 HG LEU A 30 13.200 -11.326 -3.874 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.051 -12.487 -5.710 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.216 -12.704 -4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.569 -11.566 -5.360 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.365 -10.421 -6.154 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.968 -9.366 -5.831 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.480 -9.146 -4.918 1.00 0.00 H new ATOM 486 N ASP A 31 13.378 -11.777 -0.841 1.00 0.00 N ATOM 487 CA ASP A 31 14.407 -12.767 -0.571 1.00 0.00 C ATOM 488 C ASP A 31 13.756 -14.037 -0.019 1.00 0.00 C ATOM 489 O ASP A 31 13.991 -15.130 -0.530 1.00 0.00 O ATOM 490 CB ASP A 31 15.402 -12.255 0.473 1.00 0.00 C ATOM 491 CG ASP A 31 16.716 -13.034 0.549 1.00 0.00 C ATOM 492 OD1 ASP A 31 16.844 -14.008 -0.223 1.00 0.00 O ATOM 493 OD2 ASP A 31 17.564 -12.638 1.379 1.00 0.00 O ATOM 0 H ASP A 31 13.469 -10.911 -0.311 1.00 0.00 H new ATOM 0 HA ASP A 31 14.933 -12.969 -1.504 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.628 -11.211 0.257 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.924 -12.281 1.452 1.00 0.00 H new HETATM 497 N 2ML A 32 12.951 -13.849 1.016 1.00 0.00 N HETATM 498 CA 2ML A 32 12.264 -14.966 1.642 1.00 0.00 C HETATM 499 CB1 2ML A 32 11.756 -14.573 3.030 1.00 0.00 C HETATM 500 CB2 2ML A 32 13.296 -16.092 1.835 1.00 0.00 C HETATM 501 CG 2ML A 32 12.703 -13.718 3.874 1.00 0.00 C HETATM 502 CD1 2ML A 32 14.156 -14.160 3.686 1.00 0.00 C HETATM 503 CD2 2ML A 32 12.514 -12.230 3.573 1.00 0.00 C HETATM 504 C 2ML A 32 11.164 -15.472 0.706 1.00 0.00 C HETATM 505 O 2ML A 32 11.041 -16.676 0.482 1.00 0.00 O HETATM 0 HD23 2ML A 32 12.720 -12.043 2.519 1.00 0.00 H new HETATM 0 HD22 2ML A 32 11.488 -11.941 3.799 1.00 0.00 H new HETATM 0 HD21 2ML A 32 13.199 -11.645 4.186 1.00 0.00 H new HETATM 0 HD13 2ML A 32 14.262 -15.202 3.990 1.00 0.00 H new HETATM 0 HD12 2ML A 32 14.435 -14.058 2.637 1.00 0.00 H new HETATM 0 HD11 2ML A 32 14.808 -13.536 4.297 1.00 0.00 H new HETATM 0 HB23 2ML A 32 13.699 -16.387 0.866 1.00 0.00 H new HETATM 0 HB22 2ML A 32 14.106 -15.738 2.472 1.00 0.00 H new HETATM 0 HB21 2ML A 32 12.815 -16.950 2.304 1.00 0.00 H new HETATM 0 HB12 2ML A 32 10.818 -14.031 2.912 1.00 0.00 H new HETATM 0 HB11 2ML A 32 11.530 -15.484 3.584 1.00 0.00 H new HETATM 0 HG 2ML A 32 12.454 -13.869 4.924 1.00 0.00 H new HETATM 0 H2 2ML A 32 13.035 -12.961 1.510 1.00 0.00 H new ATOM 519 N ILE A 33 10.393 -14.529 0.184 1.00 0.00 N ATOM 520 CA ILE A 33 9.309 -14.866 -0.722 1.00 0.00 C ATOM 521 C ILE A 33 9.873 -15.622 -1.926 1.00 0.00 C ATOM 522 O ILE A 33 9.599 -16.809 -2.102 1.00 0.00 O ATOM 523 CB ILE A 33 8.518 -13.612 -1.099 1.00 0.00 C ATOM 524 CG1 ILE A 33 7.859 -12.988 0.133 1.00 0.00 C ATOM 525 CG2 ILE A 33 7.501 -13.916 -2.201 1.00 0.00 C ATOM 526 CD1 ILE A 33 6.828 -13.939 0.744 1.00 0.00 C ATOM 0 H ILE A 33 10.498 -13.532 0.372 1.00 0.00 H new ATOM 0 HA ILE A 33 8.596 -15.530 -0.234 1.00 0.00 H new ATOM 0 HB ILE A 33 9.215 -12.876 -1.499 1.00 0.00 H new ATOM 0 HG12 ILE A 33 8.621 -12.747 0.874 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.376 -12.051 -0.144 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.952 -13.008 -2.450 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.022 -14.280 -3.087 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.803 -14.677 -1.852 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.375 -13.471 1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.055 -14.159 0.008 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.319 -14.865 1.042 1.00 0.00 H new HETATM 537 N NH2 A 34 10.648 -14.905 -2.725 1.00 0.00 N TER 540 NH2 A 34