USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=2 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 Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= -0.297 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) 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= -0.184 X(o=-0.18,f=-0.18) 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 21 GLN : amide:sc= -1.76 X(o=-1.8,f=-1.7!) USER MOD Single : A 22 GLN : amide:sc= -2.11 K(o=-2.1,f=-6.8!) USER MOD Single : A 25 ASN : amide:sc= 0.188 X(o=0.19,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0676 X(o=-0.068,f=-0.00023) USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= -24.5! (180deg=-26.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.786 15.955 -5.027 1.00 0.00 N ATOM 2 CA ASP A 1 -13.597 15.644 -6.191 1.00 0.00 C ATOM 3 C ASP A 1 -14.864 14.913 -5.743 1.00 0.00 C ATOM 4 O ASP A 1 -15.974 15.406 -5.940 1.00 0.00 O ATOM 5 CB ASP A 1 -12.843 14.732 -7.160 1.00 0.00 C ATOM 6 CG ASP A 1 -12.388 15.403 -8.458 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.509 16.645 -8.528 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.931 14.658 -9.351 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.923 16.452 -5.328 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.327 16.562 -4.379 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.526 15.074 -4.540 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.840 16.581 -6.693 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.967 14.330 -6.650 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.482 13.886 -7.411 1.00 0.00 H new ATOM 12 N LEU A 2 -14.656 13.746 -5.148 1.00 0.00 N ATOM 13 CA LEU A 2 -15.769 12.942 -4.671 1.00 0.00 C ATOM 14 C LEU A 2 -15.227 11.690 -3.977 1.00 0.00 C ATOM 15 O LEU A 2 -15.203 10.611 -4.566 1.00 0.00 O ATOM 16 CB LEU A 2 -16.740 12.639 -5.813 1.00 0.00 C ATOM 17 CG LEU A 2 -16.144 11.930 -7.031 1.00 0.00 C ATOM 18 CD1 LEU A 2 -17.060 10.803 -7.513 1.00 0.00 C ATOM 19 CD2 LEU A 2 -15.828 12.928 -8.147 1.00 0.00 C ATOM 0 H LEU A 2 -13.735 13.339 -4.986 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.347 13.494 -3.930 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.551 12.025 -5.421 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -17.183 13.578 -6.145 1.00 0.00 H new ATOM 0 HG LEU A 2 -15.201 11.473 -6.731 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.613 10.316 -8.379 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -17.191 10.073 -6.714 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -18.030 11.216 -7.790 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.406 12.398 -9.001 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.744 13.435 -8.452 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.109 13.663 -7.785 1.00 0.00 H new ATOM 30 N SER A 3 -14.802 11.879 -2.736 1.00 0.00 N ATOM 31 CA SER A 3 -14.262 10.778 -1.955 1.00 0.00 C ATOM 32 C SER A 3 -12.830 10.477 -2.400 1.00 0.00 C ATOM 33 O SER A 3 -12.233 9.495 -1.959 1.00 0.00 O ATOM 34 CB SER A 3 -15.133 9.528 -2.088 1.00 0.00 C ATOM 35 OG SER A 3 -16.517 9.851 -2.204 1.00 0.00 O ATOM 0 H SER A 3 -14.820 12.777 -2.252 1.00 0.00 H new ATOM 0 HA SER A 3 -14.257 11.073 -0.906 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.819 8.959 -2.963 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.982 8.887 -1.220 1.00 0.00 H new ATOM 0 HG SER A 3 -17.039 9.026 -2.289 1.00 0.00 H new HETATM 40 N DPN A 4 -12.319 11.337 -3.267 1.00 0.00 N HETATM 41 CA DPN A 4 -10.967 11.175 -3.776 1.00 0.00 C HETATM 42 C DPN A 4 -9.933 11.496 -2.696 1.00 0.00 C HETATM 43 O DPN A 4 -8.890 10.846 -2.618 1.00 0.00 O HETATM 44 CB DPN A 4 -10.819 9.710 -4.190 1.00 0.00 C HETATM 45 CG DPN A 4 -10.184 9.514 -5.569 1.00 0.00 C HETATM 46 CD1 DPN A 4 -10.973 9.332 -6.661 1.00 0.00 C HETATM 47 CD2 DPN A 4 -8.831 9.521 -5.701 1.00 0.00 C HETATM 48 CE1 DPN A 4 -10.384 9.151 -7.940 1.00 0.00 C HETATM 49 CE2 DPN A 4 -8.241 9.339 -6.980 1.00 0.00 C HETATM 50 CZ DPN A 4 -9.030 9.158 -8.073 1.00 0.00 C HETATM 0 HZ DPN A 4 -8.578 9.019 -9.055 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -7.156 9.344 -7.086 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -11.017 9.006 -8.816 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -8.199 9.666 -4.825 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -12.058 9.325 -6.555 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -10.214 9.192 -3.446 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -11.803 9.240 -4.184 1.00 0.00 H new HETATM 0 HA DPN A 4 -10.800 11.853 -4.613 1.00 0.00 H new ATOM 60 N HIS A 5 -10.257 12.495 -1.889 1.00 0.00 N ATOM 61 CA HIS A 5 -9.368 12.909 -0.816 1.00 0.00 C ATOM 62 C HIS A 5 -8.993 11.695 0.037 1.00 0.00 C ATOM 63 O HIS A 5 -7.894 11.634 0.586 1.00 0.00 O ATOM 64 CB HIS A 5 -9.995 14.038 0.003 1.00 0.00 C ATOM 65 CG HIS A 5 -9.371 15.392 -0.240 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.835 16.164 0.776 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.204 16.103 -1.392 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.369 17.287 0.248 1.00 0.00 C ATOM 69 NE2 HIS A 5 -8.599 17.246 -1.096 1.00 0.00 N ATOM 0 H HIS A 5 -11.123 13.030 -1.956 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.447 13.312 -1.237 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.059 14.093 -0.228 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.910 13.795 1.062 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.512 15.789 -2.378 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.892 18.092 0.787 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.347 17.975 -1.764 1.00 0.00 H new HETATM 77 N 2ML A 6 -9.929 10.760 0.122 1.00 0.00 N HETATM 78 CA 2ML A 6 -9.710 9.552 0.900 1.00 0.00 C HETATM 79 CB1 2ML A 6 -11.008 8.751 1.020 1.00 0.00 C HETATM 80 CB2 2ML A 6 -9.308 9.984 2.321 1.00 0.00 C HETATM 81 CG 2ML A 6 -12.190 9.479 1.664 1.00 0.00 C HETATM 82 CD1 2ML A 6 -13.498 9.143 0.946 1.00 0.00 C HETATM 83 CD2 2ML A 6 -12.266 9.181 3.163 1.00 0.00 C HETATM 84 C 2ML A 6 -8.553 8.760 0.288 1.00 0.00 C HETATM 85 O 2ML A 6 -8.024 7.844 0.916 1.00 0.00 O HETATM 0 HD23 2ML A 6 -12.391 8.109 3.315 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -11.347 9.511 3.647 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -13.114 9.710 3.597 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -13.428 9.447 -0.099 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -13.678 8.069 1.001 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -14.322 9.673 1.424 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -8.396 10.579 2.276 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -10.108 10.580 2.760 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -9.135 9.100 2.935 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -11.306 8.428 0.022 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -10.803 7.850 1.598 1.00 0.00 H new HETATM 0 HG 2ML A 6 -12.030 10.552 1.556 1.00 0.00 H new HETATM 0 H2 2ML A 6 -10.855 10.964 -0.253 1.00 0.00 H new ATOM 99 N LEU A 7 -8.193 9.142 -0.929 1.00 0.00 N ATOM 100 CA LEU A 7 -7.108 8.478 -1.630 1.00 0.00 C ATOM 101 C LEU A 7 -6.153 9.531 -2.198 1.00 0.00 C ATOM 102 O LEU A 7 -5.669 9.395 -3.320 1.00 0.00 O ATOM 103 CB LEU A 7 -7.660 7.518 -2.686 1.00 0.00 C ATOM 104 CG LEU A 7 -8.651 6.467 -2.182 1.00 0.00 C ATOM 105 CD1 LEU A 7 -9.312 5.732 -3.351 1.00 0.00 C ATOM 106 CD2 LEU A 7 -7.976 5.500 -1.207 1.00 0.00 C ATOM 0 H LEU A 7 -8.634 9.902 -1.447 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.531 7.861 -0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.148 8.106 -3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.821 7.003 -3.155 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.442 6.979 -1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.012 4.990 -2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.848 6.448 -3.974 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.547 5.234 -3.947 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.702 4.763 -0.864 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.153 4.992 -1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.591 6.055 -0.352 1.00 0.00 H new ATOM 117 N ARG A 8 -5.911 10.557 -1.395 1.00 0.00 N ATOM 118 CA ARG A 8 -5.024 11.633 -1.802 1.00 0.00 C ATOM 119 C ARG A 8 -4.161 12.084 -0.622 1.00 0.00 C ATOM 120 O ARG A 8 -2.952 12.259 -0.764 1.00 0.00 O ATOM 121 CB ARG A 8 -5.815 12.829 -2.334 1.00 0.00 C ATOM 122 CG ARG A 8 -6.622 12.445 -3.575 1.00 0.00 C ATOM 123 CD ARG A 8 -6.259 13.339 -4.763 1.00 0.00 C ATOM 124 NE ARG A 8 -5.345 12.619 -5.678 1.00 0.00 N ATOM 125 CZ ARG A 8 -4.998 13.061 -6.894 1.00 0.00 C ATOM 126 NH1 ARG A 8 -5.486 14.222 -7.350 1.00 0.00 N ATOM 127 NH2 ARG A 8 -4.163 12.340 -7.656 1.00 0.00 N ATOM 0 H ARG A 8 -6.314 10.666 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.385 11.252 -2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.487 13.199 -1.559 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.131 13.642 -2.578 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.432 11.402 -3.829 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.687 12.532 -3.362 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.163 13.634 -5.296 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.785 14.254 -4.408 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.955 11.731 -5.363 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.122 14.770 -6.771 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.221 14.558 -8.276 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.792 11.455 -7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.899 12.676 -8.582 1.00 0.00 H new ATOM 138 N LYS A 9 -4.816 12.260 0.515 1.00 0.00 N ATOM 139 CA LYS A 9 -4.124 12.688 1.720 1.00 0.00 C ATOM 140 C LYS A 9 -3.372 11.498 2.322 1.00 0.00 C ATOM 141 O LYS A 9 -2.265 11.653 2.832 1.00 0.00 O ATOM 142 CB LYS A 9 -5.100 13.353 2.691 1.00 0.00 C ATOM 143 CG LYS A 9 -4.699 13.084 4.143 1.00 0.00 C ATOM 144 CD LYS A 9 -5.404 11.839 4.685 1.00 0.00 C ATOM 145 CE LYS A 9 -4.768 11.376 5.997 1.00 0.00 C ATOM 146 NZ LYS A 9 -5.298 12.159 7.135 1.00 0.00 N ATOM 0 H LYS A 9 -5.819 12.114 0.628 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.380 13.448 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.123 14.428 2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.108 12.978 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.619 12.952 4.207 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.952 13.947 4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.460 12.056 4.845 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.351 11.037 3.948 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.970 10.316 6.152 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.685 11.489 5.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.856 11.832 8.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.083 13.167 6.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.328 12.030 7.195 1.00 0.00 H new HETATM 156 N NLE A 10 -4.005 10.337 2.240 1.00 0.00 N HETATM 157 CA NLE A 10 -3.410 9.123 2.770 1.00 0.00 C HETATM 158 C NLE A 10 -2.054 8.848 2.119 1.00 0.00 C HETATM 159 O NLE A 10 -1.160 8.289 2.752 1.00 0.00 O HETATM 160 CB NLE A 10 -4.355 7.933 2.524 1.00 0.00 C HETATM 161 CG NLE A 10 -4.758 7.898 1.039 1.00 0.00 C HETATM 162 CD NLE A 10 -4.189 6.627 0.385 1.00 0.00 C HETATM 163 CE NLE A 10 -5.042 5.415 0.798 1.00 0.00 C HETATM 0 HG3 NLE A 10 -5.844 7.914 0.945 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -4.381 8.784 0.527 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -5.020 5.307 1.882 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -6.070 5.565 0.469 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -4.641 4.513 0.336 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -4.188 6.732 -0.700 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -3.154 6.479 0.692 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -3.863 7.001 2.801 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -5.242 8.023 3.151 1.00 0.00 H new HETATM 0 HA NLE A 10 -3.256 9.255 3.841 1.00 0.00 H new ATOM 175 N ILE A 11 -1.944 9.251 0.861 1.00 0.00 N ATOM 176 CA ILE A 11 -0.711 9.055 0.118 1.00 0.00 C ATOM 177 C ILE A 11 0.299 10.130 0.521 1.00 0.00 C ATOM 178 O ILE A 11 0.725 10.186 1.673 1.00 0.00 O ATOM 179 CB ILE A 11 -0.995 9.009 -1.385 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.096 7.996 -1.706 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.287 8.733 -2.176 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.399 8.704 -2.082 1.00 0.00 C ATOM 0 H ILE A 11 -2.689 9.712 0.338 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.265 8.091 0.365 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.361 9.988 -1.694 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.777 7.354 -2.527 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.264 7.351 -0.844 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.058 8.705 -3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.012 9.523 -1.981 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.704 7.774 -1.869 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.165 7.962 -2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.728 9.326 -1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.233 9.330 -2.959 1.00 0.00 H new ATOM 193 N GLU A 12 0.654 10.958 -0.451 1.00 0.00 N ATOM 194 CA GLU A 12 1.606 12.028 -0.212 1.00 0.00 C ATOM 195 C GLU A 12 2.555 11.650 0.927 1.00 0.00 C ATOM 196 O GLU A 12 3.566 10.986 0.703 1.00 0.00 O ATOM 197 CB GLU A 12 0.888 13.345 0.088 1.00 0.00 C ATOM 198 CG GLU A 12 0.279 13.940 -1.185 1.00 0.00 C ATOM 199 CD GLU A 12 0.513 15.450 -1.251 1.00 0.00 C ATOM 200 OE1 GLU A 12 0.181 16.120 -0.249 1.00 0.00 O ATOM 201 OE2 GLU A 12 1.020 15.901 -2.301 1.00 0.00 O ATOM 0 H GLU A 12 0.299 10.909 -1.406 1.00 0.00 H new ATOM 0 HA GLU A 12 2.195 12.172 -1.118 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.104 13.176 0.826 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.590 14.055 0.526 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.718 13.462 -2.060 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -0.791 13.733 -1.212 1.00 0.00 H new ATOM 206 N ILE A 13 2.196 12.090 2.124 1.00 0.00 N ATOM 207 CA ILE A 13 3.002 11.805 3.299 1.00 0.00 C ATOM 208 C ILE A 13 3.549 10.380 3.204 1.00 0.00 C ATOM 209 O ILE A 13 4.761 10.179 3.134 1.00 0.00 O ATOM 210 CB ILE A 13 2.202 12.074 4.576 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.033 13.576 4.811 1.00 0.00 C ATOM 212 CG2 ILE A 13 2.838 11.373 5.778 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.386 14.250 5.049 1.00 0.00 C ATOM 0 H ILE A 13 1.358 12.642 2.306 1.00 0.00 H new ATOM 0 HA ILE A 13 3.862 12.474 3.343 1.00 0.00 H new ATOM 0 HB ILE A 13 1.204 11.654 4.449 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.543 14.030 3.949 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.384 13.742 5.671 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.251 11.580 6.673 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.863 10.298 5.601 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.854 11.741 5.918 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.237 15.317 5.213 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.862 13.811 5.926 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.024 14.103 4.178 1.00 0.00 H new ATOM 224 N GLU A 14 2.630 9.426 3.204 1.00 0.00 N ATOM 225 CA GLU A 14 3.005 8.025 3.120 1.00 0.00 C ATOM 226 C GLU A 14 4.091 7.830 2.059 1.00 0.00 C ATOM 227 O GLU A 14 5.110 7.192 2.320 1.00 0.00 O ATOM 228 CB GLU A 14 1.786 7.148 2.823 1.00 0.00 C ATOM 229 CG GLU A 14 1.066 6.756 4.115 1.00 0.00 C ATOM 230 CD GLU A 14 0.470 5.351 4.005 1.00 0.00 C ATOM 231 OE1 GLU A 14 -0.511 5.210 3.241 1.00 0.00 O ATOM 232 OE2 GLU A 14 1.007 4.451 4.687 1.00 0.00 O ATOM 0 H GLU A 14 1.626 9.596 3.261 1.00 0.00 H new ATOM 0 HA GLU A 14 3.407 7.718 4.086 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.099 7.683 2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.100 6.250 2.291 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.764 6.794 4.951 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.275 7.475 4.327 1.00 0.00 H new ATOM 237 N LYS A 15 3.837 8.391 0.887 1.00 0.00 N ATOM 238 CA LYS A 15 4.780 8.287 -0.214 1.00 0.00 C ATOM 239 C LYS A 15 6.078 9.002 0.165 1.00 0.00 C ATOM 240 O LYS A 15 7.141 8.383 0.215 1.00 0.00 O ATOM 241 CB LYS A 15 4.151 8.800 -1.510 1.00 0.00 C ATOM 242 CG LYS A 15 3.985 7.668 -2.525 1.00 0.00 C ATOM 243 CD LYS A 15 3.281 6.465 -1.896 1.00 0.00 C ATOM 244 CE LYS A 15 2.446 5.713 -2.934 1.00 0.00 C ATOM 245 NZ LYS A 15 2.487 4.256 -2.675 1.00 0.00 N ATOM 0 H LYS A 15 2.991 8.920 0.675 1.00 0.00 H new ATOM 0 HA LYS A 15 5.032 7.244 -0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.180 9.246 -1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.775 9.586 -1.935 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.410 8.023 -3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.963 7.366 -2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.021 5.792 -1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.639 6.800 -1.081 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.415 6.065 -2.904 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.825 5.921 -3.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.915 3.760 -3.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.471 3.922 -2.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.104 4.061 -1.728 1.00 0.00 H new ATOM 255 N GLN A 16 5.952 10.295 0.422 1.00 0.00 N ATOM 256 CA GLN A 16 7.101 11.101 0.794 1.00 0.00 C ATOM 257 C GLN A 16 8.027 10.309 1.720 1.00 0.00 C ATOM 258 O GLN A 16 9.226 10.203 1.463 1.00 0.00 O ATOM 259 CB GLN A 16 6.664 12.413 1.448 1.00 0.00 C ATOM 260 CG GLN A 16 6.965 13.607 0.538 1.00 0.00 C ATOM 261 CD GLN A 16 6.308 13.430 -0.832 1.00 0.00 C ATOM 262 OE1 GLN A 16 6.965 13.255 -1.846 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.980 13.488 -0.807 1.00 0.00 N ATOM 0 H GLN A 16 5.070 10.805 0.380 1.00 0.00 H new ATOM 0 HA GLN A 16 7.652 11.352 -0.112 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.597 12.377 1.666 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.179 12.538 2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.603 14.524 1.003 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.043 13.715 0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.493 13.637 0.077 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.449 13.383 -1.671 1.00 0.00 H new ATOM 270 N GLU A 17 7.437 9.775 2.779 1.00 0.00 N ATOM 271 CA GLU A 17 8.193 8.997 3.745 1.00 0.00 C ATOM 272 C GLU A 17 8.593 7.648 3.143 1.00 0.00 C ATOM 273 O GLU A 17 9.762 7.270 3.179 1.00 0.00 O ATOM 274 CB GLU A 17 7.399 8.807 5.039 1.00 0.00 C ATOM 275 CG GLU A 17 8.171 9.352 6.242 1.00 0.00 C ATOM 276 CD GLU A 17 8.029 8.426 7.451 1.00 0.00 C ATOM 277 OE1 GLU A 17 8.139 7.199 7.240 1.00 0.00 O ATOM 278 OE2 GLU A 17 7.813 8.965 8.557 1.00 0.00 O ATOM 0 H GLU A 17 6.443 9.866 2.989 1.00 0.00 H new ATOM 0 HA GLU A 17 9.101 9.546 3.993 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.438 9.316 4.958 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.187 7.748 5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.225 9.460 5.984 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.802 10.346 6.495 1.00 0.00 H new ATOM 283 N LYS A 18 7.597 6.959 2.604 1.00 0.00 N ATOM 284 CA LYS A 18 7.830 5.660 1.996 1.00 0.00 C ATOM 285 C LYS A 18 8.541 5.850 0.654 1.00 0.00 C ATOM 286 O LYS A 18 9.251 6.835 0.459 1.00 0.00 O ATOM 287 CB LYS A 18 6.521 4.874 1.892 1.00 0.00 C ATOM 288 CG LYS A 18 6.780 3.367 1.945 1.00 0.00 C ATOM 289 CD LYS A 18 5.910 2.699 3.012 1.00 0.00 C ATOM 290 CE LYS A 18 4.697 2.015 2.380 1.00 0.00 C ATOM 291 NZ LYS A 18 4.217 0.911 3.241 1.00 0.00 N ATOM 0 H LYS A 18 6.628 7.276 2.576 1.00 0.00 H new ATOM 0 HA LYS A 18 8.487 5.058 2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.855 5.161 2.706 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.014 5.127 0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.572 2.924 0.971 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.832 3.182 2.161 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.501 1.966 3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.577 3.445 3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.898 2.742 2.232 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.962 1.628 1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.393 0.458 2.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.975 0.210 3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.945 1.289 4.171 1.00 0.00 H new ATOM 301 N GLU A 19 8.325 4.892 -0.234 1.00 0.00 N ATOM 302 CA GLU A 19 8.936 4.942 -1.552 1.00 0.00 C ATOM 303 C GLU A 19 10.461 4.920 -1.431 1.00 0.00 C ATOM 304 O GLU A 19 11.087 3.875 -1.604 1.00 0.00 O ATOM 305 CB GLU A 19 8.466 6.173 -2.328 1.00 0.00 C ATOM 306 CG GLU A 19 7.129 5.905 -3.023 1.00 0.00 C ATOM 307 CD GLU A 19 6.919 6.863 -4.197 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.040 8.085 -3.961 1.00 0.00 O ATOM 309 OE2 GLU A 19 6.643 6.353 -5.305 1.00 0.00 O ATOM 0 H GLU A 19 7.736 4.076 -0.068 1.00 0.00 H new ATOM 0 HA GLU A 19 8.622 4.060 -2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.364 7.019 -1.648 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.216 6.449 -3.069 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.101 4.875 -3.380 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.314 6.017 -2.308 1.00 0.00 H new ATOM 314 N LYS A 20 11.016 6.085 -1.132 1.00 0.00 N ATOM 315 CA LYS A 20 12.456 6.213 -0.987 1.00 0.00 C ATOM 316 C LYS A 20 12.999 4.990 -0.246 1.00 0.00 C ATOM 317 O LYS A 20 13.824 4.251 -0.782 1.00 0.00 O ATOM 318 CB LYS A 20 12.810 7.543 -0.319 1.00 0.00 C ATOM 319 CG LYS A 20 12.123 8.713 -1.027 1.00 0.00 C ATOM 320 CD LYS A 20 13.133 9.802 -1.393 1.00 0.00 C ATOM 321 CE LYS A 20 13.753 9.536 -2.766 1.00 0.00 C ATOM 322 NZ LYS A 20 13.866 10.795 -3.536 1.00 0.00 N ATOM 0 H LYS A 20 10.494 6.949 -0.986 1.00 0.00 H new ATOM 0 HA LYS A 20 12.938 6.235 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.509 7.520 0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.890 7.687 -0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 20 11.626 8.356 -1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.351 9.131 -0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.640 10.774 -1.395 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.918 9.844 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.739 9.087 -2.646 1.00 0.00 H new ATOM 0 HE3 LYS A 20 13.141 8.820 -3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.289 10.597 -4.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.921 11.208 -3.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.468 11.466 -3.018 1.00 0.00 H new ATOM 332 N GLN A 21 12.515 4.812 0.974 1.00 0.00 N ATOM 333 CA GLN A 21 12.941 3.691 1.794 1.00 0.00 C ATOM 334 C GLN A 21 12.523 2.370 1.145 1.00 0.00 C ATOM 335 O GLN A 21 13.229 1.369 1.255 1.00 0.00 O ATOM 336 CB GLN A 21 12.383 3.806 3.214 1.00 0.00 C ATOM 337 CG GLN A 21 13.099 4.907 3.997 1.00 0.00 C ATOM 338 CD GLN A 21 12.210 6.144 4.138 1.00 0.00 C ATOM 339 OE1 GLN A 21 11.160 6.120 4.760 1.00 0.00 O ATOM 340 NE2 GLN A 21 12.686 7.226 3.527 1.00 0.00 N ATOM 0 H GLN A 21 11.831 5.426 1.415 1.00 0.00 H new ATOM 0 HA GLN A 21 14.029 3.710 1.865 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.315 4.020 3.173 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.497 2.854 3.732 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.373 4.537 4.985 1.00 0.00 H new ATOM 0 HG3 GLN A 21 14.025 5.176 3.489 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.572 7.179 3.023 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.165 8.102 3.563 1.00 0.00 H new ATOM 347 N GLN A 22 11.377 2.409 0.483 1.00 0.00 N ATOM 348 CA GLN A 22 10.856 1.228 -0.185 1.00 0.00 C ATOM 349 C GLN A 22 11.748 0.850 -1.369 1.00 0.00 C ATOM 350 O GLN A 22 12.784 1.475 -1.594 1.00 0.00 O ATOM 351 CB GLN A 22 9.410 1.446 -0.634 1.00 0.00 C ATOM 352 CG GLN A 22 8.453 0.534 0.138 1.00 0.00 C ATOM 353 CD GLN A 22 8.721 0.608 1.642 1.00 0.00 C ATOM 354 OE1 GLN A 22 9.356 1.522 2.142 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.202 -0.402 2.334 1.00 0.00 N ATOM 0 H GLN A 22 10.793 3.241 0.394 1.00 0.00 H new ATOM 0 HA GLN A 22 10.860 0.401 0.525 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.130 2.488 -0.478 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.323 1.249 -1.703 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.423 0.825 -0.066 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.568 -0.494 -0.206 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.681 -1.135 1.853 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.325 -0.443 3.346 1.00 0.00 H new ATOM 362 N ALA A 23 11.313 -0.168 -2.095 1.00 0.00 N ATOM 363 CA ALA A 23 12.059 -0.637 -3.250 1.00 0.00 C ATOM 364 C ALA A 23 13.349 -1.312 -2.780 1.00 0.00 C ATOM 365 O ALA A 23 13.544 -2.506 -2.999 1.00 0.00 O ATOM 366 CB ALA A 23 12.326 0.537 -4.195 1.00 0.00 C ATOM 0 H ALA A 23 10.452 -0.682 -1.906 1.00 0.00 H new ATOM 0 HA ALA A 23 11.483 -1.378 -3.804 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.886 0.186 -5.062 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.378 0.963 -4.523 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.905 1.299 -3.674 1.00 0.00 H new ATOM 372 N GLU A 24 14.197 -0.518 -2.143 1.00 0.00 N ATOM 373 CA GLU A 24 15.462 -1.024 -1.640 1.00 0.00 C ATOM 374 C GLU A 24 15.223 -2.000 -0.485 1.00 0.00 C ATOM 375 O GLU A 24 16.049 -2.871 -0.223 1.00 0.00 O ATOM 376 CB GLU A 24 16.378 0.122 -1.207 1.00 0.00 C ATOM 377 CG GLU A 24 17.273 0.575 -2.363 1.00 0.00 C ATOM 378 CD GLU A 24 16.983 -0.234 -3.629 1.00 0.00 C ATOM 379 OE1 GLU A 24 17.335 0.201 -4.736 1.00 0.00 O ATOM 0 H GLU A 24 14.032 0.473 -1.964 1.00 0.00 H new ATOM 0 HA GLU A 24 15.962 -1.561 -2.446 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.776 0.961 -0.858 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.996 -0.198 -0.368 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.111 1.635 -2.559 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.320 0.458 -2.084 1.00 0.00 H new ATOM 386 N ASN A 25 14.087 -1.819 0.174 1.00 0.00 N ATOM 387 CA ASN A 25 13.728 -2.673 1.294 1.00 0.00 C ATOM 388 C ASN A 25 12.857 -3.826 0.792 1.00 0.00 C ATOM 389 O ASN A 25 12.692 -4.831 1.482 1.00 0.00 O ATOM 390 CB ASN A 25 12.929 -1.898 2.343 1.00 0.00 C ATOM 391 CG ASN A 25 13.796 -1.569 3.560 1.00 0.00 C ATOM 392 OD1 ASN A 25 13.846 -2.301 4.534 1.00 0.00 O ATOM 393 ND2 ASN A 25 14.474 -0.430 3.449 1.00 0.00 N ATOM 0 H ASN A 25 13.404 -1.094 -0.046 1.00 0.00 H new ATOM 0 HA ASN A 25 14.649 -3.044 1.744 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.546 -0.976 1.905 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.066 -2.486 2.655 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.082 -0.122 4.208 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.386 0.136 2.605 1.00 0.00 H new ATOM 399 N ASN A 26 12.321 -3.642 -0.406 1.00 0.00 N ATOM 400 CA ASN A 26 11.470 -4.655 -1.008 1.00 0.00 C ATOM 401 C ASN A 26 12.281 -5.935 -1.223 1.00 0.00 C ATOM 402 O ASN A 26 11.826 -7.026 -0.885 1.00 0.00 O ATOM 403 CB ASN A 26 10.944 -4.195 -2.369 1.00 0.00 C ATOM 404 CG ASN A 26 9.465 -3.813 -2.285 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.636 -4.268 -3.056 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.183 -2.954 -1.309 1.00 0.00 N ATOM 0 H ASN A 26 12.459 -2.807 -0.976 1.00 0.00 H new ATOM 0 HA ASN A 26 10.629 -4.831 -0.337 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.525 -3.341 -2.717 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.077 -4.991 -3.102 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.224 -2.637 -1.170 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.926 -2.613 -0.699 1.00 0.00 H new ATOM 412 N LYS A 27 13.467 -5.758 -1.784 1.00 0.00 N ATOM 413 CA LYS A 27 14.346 -6.885 -2.048 1.00 0.00 C ATOM 414 C LYS A 27 14.402 -7.783 -0.811 1.00 0.00 C ATOM 415 O LYS A 27 14.186 -8.991 -0.906 1.00 0.00 O ATOM 416 CB LYS A 27 15.719 -6.397 -2.514 1.00 0.00 C ATOM 417 CG LYS A 27 15.581 -5.336 -3.610 1.00 0.00 C ATOM 418 CD LYS A 27 16.158 -3.996 -3.151 1.00 0.00 C ATOM 419 CE LYS A 27 16.479 -3.099 -4.349 1.00 0.00 C ATOM 420 NZ LYS A 27 17.284 -1.933 -3.923 1.00 0.00 N ATOM 0 H LYS A 27 13.841 -4.851 -2.063 1.00 0.00 H new ATOM 0 HA LYS A 27 13.953 -7.490 -2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 27 16.268 -5.982 -1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 27 16.300 -7.239 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 27 16.097 -5.669 -4.511 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.530 -5.213 -3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.445 -3.494 -2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 27 17.062 -4.166 -2.567 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.024 -3.669 -5.102 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.554 -2.759 -4.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.066 -1.119 -4.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.057 -1.696 -2.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.295 -2.163 -4.000 1.00 0.00 H new ATOM 432 N LEU A 28 14.691 -7.160 0.322 1.00 0.00 N ATOM 433 CA LEU A 28 14.777 -7.888 1.576 1.00 0.00 C ATOM 434 C LEU A 28 13.577 -8.829 1.699 1.00 0.00 C ATOM 435 O LEU A 28 13.674 -9.888 2.316 1.00 0.00 O ATOM 436 CB LEU A 28 14.922 -6.919 2.751 1.00 0.00 C ATOM 437 CG LEU A 28 15.793 -5.686 2.500 1.00 0.00 C ATOM 438 CD1 LEU A 28 16.248 -5.059 3.819 1.00 0.00 C ATOM 439 CD2 LEU A 28 16.973 -6.025 1.588 1.00 0.00 C ATOM 0 H LEU A 28 14.869 -6.158 0.398 1.00 0.00 H new ATOM 0 HA LEU A 28 15.672 -8.509 1.594 1.00 0.00 H new ATOM 0 HB2 LEU A 28 13.927 -6.583 3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.336 -7.466 3.598 1.00 0.00 H new ATOM 0 HG LEU A 28 15.190 -4.941 1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.865 -4.185 3.612 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.375 -4.758 4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.828 -5.787 4.387 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.576 -5.131 1.426 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.585 -6.796 2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.600 -6.390 0.631 1.00 0.00 H new ATOM 450 N LEU A 29 12.472 -8.407 1.100 1.00 0.00 N ATOM 451 CA LEU A 29 11.255 -9.199 1.134 1.00 0.00 C ATOM 452 C LEU A 29 11.339 -10.303 0.078 1.00 0.00 C ATOM 453 O LEU A 29 10.936 -11.438 0.329 1.00 0.00 O ATOM 454 CB LEU A 29 10.027 -8.298 0.985 1.00 0.00 C ATOM 455 CG LEU A 29 9.361 -8.294 -0.393 1.00 0.00 C ATOM 456 CD1 LEU A 29 8.401 -9.476 -0.542 1.00 0.00 C ATOM 457 CD2 LEU A 29 8.670 -6.957 -0.664 1.00 0.00 C ATOM 0 H LEU A 29 12.395 -7.528 0.589 1.00 0.00 H new ATOM 0 HA LEU A 29 11.147 -9.691 2.101 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.286 -8.603 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.319 -7.276 1.229 1.00 0.00 H new ATOM 0 HG LEU A 29 10.138 -8.414 -1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.941 -9.449 -1.530 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.952 -10.409 -0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.625 -9.413 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.205 -6.981 -1.650 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.906 -6.782 0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.406 -6.154 -0.629 1.00 0.00 H new ATOM 468 N LEU A 30 11.866 -9.932 -1.079 1.00 0.00 N ATOM 469 CA LEU A 30 12.010 -10.877 -2.174 1.00 0.00 C ATOM 470 C LEU A 30 12.826 -12.080 -1.700 1.00 0.00 C ATOM 471 O LEU A 30 12.543 -13.216 -2.077 1.00 0.00 O ATOM 472 CB LEU A 30 12.593 -10.185 -3.407 1.00 0.00 C ATOM 473 CG LEU A 30 13.777 -10.888 -4.074 1.00 0.00 C ATOM 474 CD1 LEU A 30 13.307 -12.090 -4.897 1.00 0.00 C ATOM 475 CD2 LEU A 30 14.598 -9.906 -4.911 1.00 0.00 C ATOM 0 H LEU A 30 12.199 -8.990 -1.283 1.00 0.00 H new ATOM 0 HA LEU A 30 11.035 -11.255 -2.481 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.799 -10.073 -4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.906 -9.181 -3.121 1.00 0.00 H new ATOM 0 HG LEU A 30 14.433 -11.269 -3.291 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.167 -12.572 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.800 -12.801 -4.245 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.618 -11.753 -5.672 1.00 0.00 H new ATOM 0 HD21 LEU A 30 15.433 -10.432 -5.374 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.967 -9.473 -5.687 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.980 -9.112 -4.269 1.00 0.00 H new ATOM 486 N ASP A 31 13.825 -11.791 -0.879 1.00 0.00 N ATOM 487 CA ASP A 31 14.686 -12.835 -0.349 1.00 0.00 C ATOM 488 C ASP A 31 13.822 -13.988 0.165 1.00 0.00 C ATOM 489 O ASP A 31 13.955 -15.121 -0.296 1.00 0.00 O ATOM 490 CB ASP A 31 15.526 -12.316 0.819 1.00 0.00 C ATOM 491 CG ASP A 31 16.620 -13.270 1.303 1.00 0.00 C ATOM 492 OD1 ASP A 31 16.699 -14.379 0.732 1.00 0.00 O ATOM 493 OD2 ASP A 31 17.354 -12.869 2.232 1.00 0.00 O ATOM 0 H ASP A 31 14.058 -10.848 -0.568 1.00 0.00 H new ATOM 0 HA ASP A 31 15.348 -13.166 -1.149 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.990 -11.375 0.523 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.862 -12.095 1.655 1.00 0.00 H new HETATM 497 N 2ML A 32 12.958 -13.661 1.114 1.00 0.00 N HETATM 498 CA 2ML A 32 12.074 -14.656 1.696 1.00 0.00 C HETATM 499 CB1 2ML A 32 11.206 -14.029 2.789 1.00 0.00 C HETATM 500 CB2 2ML A 32 12.957 -15.721 2.371 1.00 0.00 C HETATM 501 CG 2ML A 32 9.759 -13.718 2.401 1.00 0.00 C HETATM 502 CD1 2ML A 32 8.882 -14.967 2.508 1.00 0.00 C HETATM 503 CD2 2ML A 32 9.207 -12.557 3.231 1.00 0.00 C HETATM 504 C 2ML A 32 11.268 -15.330 0.584 1.00 0.00 C HETATM 505 O 2ML A 32 11.016 -16.533 0.637 1.00 0.00 O HETATM 0 HD23 2ML A 32 9.237 -12.819 4.289 1.00 0.00 H new HETATM 0 HD22 2ML A 32 9.813 -11.667 3.061 1.00 0.00 H new HETATM 0 HD21 2ML A 32 8.177 -12.356 2.936 1.00 0.00 H new HETATM 0 HD13 2ML A 32 9.265 -15.739 1.840 1.00 0.00 H new HETATM 0 HD12 2ML A 32 8.897 -15.335 3.534 1.00 0.00 H new HETATM 0 HD11 2ML A 32 7.859 -14.718 2.227 1.00 0.00 H new HETATM 0 HB23 2ML A 32 13.608 -16.179 1.626 1.00 0.00 H new HETATM 0 HB22 2ML A 32 13.565 -15.252 3.145 1.00 0.00 H new HETATM 0 HB21 2ML A 32 12.324 -16.487 2.820 1.00 0.00 H new HETATM 0 HB12 2ML A 32 11.195 -14.702 3.647 1.00 0.00 H new HETATM 0 HB11 2ML A 32 11.680 -13.104 3.116 1.00 0.00 H new HETATM 0 HG 2ML A 32 9.745 -13.404 1.357 1.00 0.00 H new HETATM 0 H2 2ML A 32 12.935 -12.699 1.451 1.00 0.00 H new ATOM 519 N ILE A 33 10.887 -14.526 -0.398 1.00 0.00 N ATOM 520 CA ILE A 33 10.116 -15.030 -1.521 1.00 0.00 C ATOM 521 C ILE A 33 11.052 -15.283 -2.705 1.00 0.00 C ATOM 522 O ILE A 33 10.705 -14.992 -3.850 1.00 0.00 O ATOM 523 CB ILE A 33 8.958 -14.084 -1.844 1.00 0.00 C ATOM 524 CG1 ILE A 33 7.988 -13.982 -0.665 1.00 0.00 C ATOM 525 CG2 ILE A 33 8.250 -14.502 -3.134 1.00 0.00 C ATOM 526 CD1 ILE A 33 7.696 -12.519 -0.321 1.00 0.00 C ATOM 0 H ILE A 33 11.098 -13.529 -0.439 1.00 0.00 H new ATOM 0 HA ILE A 33 9.656 -15.985 -1.268 1.00 0.00 H new ATOM 0 HB ILE A 33 9.368 -13.088 -2.011 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.058 -14.495 -0.909 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.411 -14.486 0.204 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.431 -13.812 -3.340 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.959 -14.480 -3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.854 -15.511 -3.021 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.004 -12.474 0.520 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.625 -12.016 -0.054 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.250 -12.024 -1.184 1.00 0.00 H new HETATM 537 N NH2 A 34 12.220 -15.822 -2.390 1.00 0.00 N TER 540 NH2 A 34