USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 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 Set 1.1: A 7 THR OG1 : rot 126:sc= 0.986 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.872 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -173:sc= 1.03 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 150:sc= 0.89 USER MOD Single : A 1 MET CE :methyl -156:sc= 0 (180deg=-0.505) USER MOD Single : A 1 MET N :NH3+ -178:sc= 2.39 (180deg=2.18) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 11 LYS NZ :NH3+ 149:sc= 1.11 (180deg=-0.347!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.214 K(o=-0.21,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= 1.19 (180deg=0.945) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.282 K(o=-0.28,f=-2.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.413 K(o=0.41,f=-3.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00417 K(o=-0.0042,f=-1.1) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 110:sc= 0.224 USER MOD Single : A 60 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 62 GLN : amide:sc= -0.0218 X(o=-0.022,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 110:sc= 1.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0639 K(o=0.064,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.343 -7.226 -4.999 1.00 9.67 N ATOM 2 CA MET A 1 11.362 -7.256 -3.527 1.00 10.38 C ATOM 3 C MET A 1 10.032 -7.455 -2.807 1.00 9.62 C ATOM 4 O MET A 1 8.982 -6.824 -3.100 1.00 9.62 O ATOM 5 CB MET A 1 12.142 -6.038 -2.937 1.00 13.77 C ATOM 6 CG MET A 1 11.395 -4.659 -2.741 1.00 16.29 C ATOM 7 SD MET A 1 12.427 -3.344 -1.975 1.00 17.17 S ATOM 8 CE MET A 1 11.028 -2.283 -1.448 1.00 16.11 C ATOM 0 H1 MET A 1 12.314 -7.119 -5.357 1.00 9.67 H new ATOM 0 H2 MET A 1 10.937 -8.113 -5.359 1.00 9.67 H new ATOM 0 H3 MET A 1 10.765 -6.424 -5.322 1.00 9.67 H new ATOM 0 HA MET A 1 11.896 -8.183 -3.319 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.532 -6.339 -1.965 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.001 -5.856 -3.583 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.042 -4.309 -3.711 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.514 -4.821 -2.120 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.371 -1.254 -1.345 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.235 -2.328 -2.195 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.645 -2.635 -0.490 1.00 16.11 H new ATOM 20 N GLN A 2 9.980 -8.383 -1.797 1.00 9.27 N ATOM 21 CA GLN A 2 8.742 -8.745 -1.223 1.00 9.07 C ATOM 22 C GLN A 2 8.206 -7.696 -0.217 1.00 8.72 C ATOM 23 O GLN A 2 8.994 -7.103 0.513 1.00 8.22 O ATOM 24 CB GLN A 2 8.801 -10.096 -0.566 1.00 14.46 C ATOM 25 CG GLN A 2 7.394 -10.651 -0.278 1.00 17.01 C ATOM 26 CD GLN A 2 7.290 -12.157 -0.099 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.403 -12.788 -0.605 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.212 -12.762 0.651 1.00 19.49 N ATOM 0 H GLN A 2 10.793 -8.858 -1.404 1.00 9.27 H new ATOM 0 HA GLN A 2 8.042 -8.788 -2.058 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.341 -10.790 -1.209 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.361 -10.023 0.366 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.015 -10.172 0.625 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.736 -10.357 -1.096 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.962 -12.217 1.076 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.168 -13.770 0.799 1.00 19.49 H new ATOM 37 N ILE A 3 6.853 -7.564 -0.064 1.00 5.87 N ATOM 38 CA ILE A 3 6.355 -6.875 1.092 1.00 5.07 C ATOM 39 C ILE A 3 5.156 -7.595 1.627 1.00 4.01 C ATOM 40 O ILE A 3 4.573 -8.448 0.956 1.00 4.61 O ATOM 41 CB ILE A 3 6.183 -5.311 0.937 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.215 -4.839 -0.217 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.601 -4.680 0.896 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.041 -3.377 -0.191 1.00 10.83 C ATOM 0 H ILE A 3 6.147 -7.917 -0.709 1.00 5.87 H new ATOM 0 HA ILE A 3 7.136 -6.914 1.851 1.00 5.07 H new ATOM 0 HB ILE A 3 5.644 -4.937 1.807 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.618 -5.144 -1.183 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.246 -5.327 -0.107 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.515 -3.599 0.789 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.130 -4.913 1.820 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.155 -5.085 0.049 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.370 -3.076 -0.996 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.616 -3.078 0.767 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.008 -2.893 -0.325 1.00 10.83 H new ATOM 56 N PHE A 4 4.686 -7.262 2.831 1.00 4.55 N ATOM 57 CA PHE A 4 3.579 -7.904 3.535 1.00 4.68 C ATOM 58 C PHE A 4 2.577 -6.790 3.794 1.00 5.30 C ATOM 59 O PHE A 4 2.938 -5.746 4.288 1.00 5.58 O ATOM 60 CB PHE A 4 4.086 -8.473 4.865 1.00 4.83 C ATOM 61 CG PHE A 4 5.009 -9.702 4.628 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.478 -10.963 4.309 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.421 -9.498 4.501 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.328 -12.034 3.978 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.255 -10.552 4.144 1.00 10.61 C ATOM 66 CZ PHE A 4 6.719 -11.885 3.923 1.00 8.90 C ATOM 0 H PHE A 4 5.091 -6.495 3.368 1.00 4.55 H new ATOM 0 HA PHE A 4 3.139 -8.723 2.966 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.632 -7.703 5.410 1.00 4.83 H new ATOM 0 HB3 PHE A 4 3.239 -8.764 5.487 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.408 -11.111 4.318 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.841 -8.520 4.684 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.895 -12.999 3.760 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.315 -10.378 4.029 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.367 -12.726 3.725 1.00 8.90 H new ATOM 76 N VAL A 5 1.292 -7.022 3.462 1.00 4.44 N ATOM 77 CA VAL A 5 0.320 -5.972 3.687 1.00 3.87 C ATOM 78 C VAL A 5 -0.678 -6.616 4.588 1.00 4.93 C ATOM 79 O VAL A 5 -1.204 -7.686 4.281 1.00 6.84 O ATOM 80 CB VAL A 5 -0.282 -5.531 2.350 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.331 -4.429 2.539 1.00 5.28 C ATOM 82 CG2 VAL A 5 1.014 -5.024 1.487 1.00 9.13 C ATOM 0 H VAL A 5 0.930 -7.886 3.058 1.00 4.44 H new ATOM 0 HA VAL A 5 0.729 -5.064 4.130 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.822 -6.330 1.843 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.736 -4.142 1.569 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.137 -4.799 3.173 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.867 -3.562 3.010 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.687 -4.685 0.504 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.501 -4.202 2.011 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.718 -5.848 1.370 1.00 9.13 H new ATOM 92 N LYS A 6 -0.900 -6.046 5.749 1.00 6.04 N ATOM 93 CA LYS A 6 -1.817 -6.633 6.732 1.00 6.12 C ATOM 94 C LYS A 6 -3.033 -5.746 6.678 1.00 6.57 C ATOM 95 O LYS A 6 -3.066 -4.574 6.355 1.00 5.76 O ATOM 96 CB LYS A 6 -1.177 -6.761 8.158 1.00 7.45 C ATOM 97 CG LYS A 6 -0.250 -8.004 7.980 1.00 11.12 C ATOM 98 CD LYS A 6 0.535 -8.219 9.327 1.00 14.54 C ATOM 99 CE LYS A 6 1.489 -9.439 9.374 1.00 18.84 C ATOM 100 NZ LYS A 6 0.750 -10.686 9.355 1.00 20.55 N ATOM 0 H LYS A 6 -0.463 -5.174 6.048 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.074 -7.667 6.500 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.616 -5.869 8.436 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.929 -6.919 8.931 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.840 -8.888 7.737 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.444 -7.847 7.155 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.117 -7.320 9.532 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.190 -8.320 10.134 1.00 14.54 H new ATOM 0 HE2 LYS A 6 2.170 -9.404 8.523 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.101 -9.390 10.274 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.405 -11.480 9.507 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.035 -10.678 10.110 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.279 -10.797 8.434 1.00 20.55 H new ATOM 114 N THR A 7 -4.176 -6.408 7.007 1.00 7.41 N ATOM 115 CA THR A 7 -5.551 -5.847 6.686 1.00 7.48 C ATOM 116 C THR A 7 -6.262 -5.880 8.048 1.00 8.75 C ATOM 117 O THR A 7 -5.918 -6.622 8.952 1.00 8.58 O ATOM 118 CB THR A 7 -6.359 -6.574 5.650 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.904 -7.778 6.139 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.485 -6.996 4.492 1.00 9.17 C ATOM 0 H THR A 7 -4.192 -7.310 7.483 1.00 7.41 H new ATOM 0 HA THR A 7 -5.443 -4.864 6.228 1.00 7.48 H new ATOM 0 HB THR A 7 -7.144 -5.876 5.359 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.873 -7.780 5.995 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.089 -7.521 3.752 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.037 -6.114 4.034 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.697 -7.658 4.853 1.00 9.17 H new ATOM 128 N LEU A 8 -7.304 -5.051 8.125 1.00 9.84 N ATOM 129 CA LEU A 8 -8.049 -4.955 9.359 1.00 14.15 C ATOM 130 C LEU A 8 -8.825 -6.337 9.674 1.00 17.37 C ATOM 131 O LEU A 8 -8.886 -6.805 10.838 1.00 17.01 O ATOM 132 CB LEU A 8 -9.110 -3.849 9.212 1.00 16.63 C ATOM 133 CG LEU A 8 -8.652 -2.368 9.260 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.815 -1.476 8.682 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.135 -1.921 10.612 1.00 18.59 C ATOM 0 H LEU A 8 -7.636 -4.456 7.366 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.350 -4.737 10.166 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.622 -4.006 8.263 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.849 -3.992 10.001 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.770 -2.249 8.630 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.516 -0.428 8.705 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.023 -1.771 7.654 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.712 -1.611 9.287 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.836 -0.874 10.559 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.921 -2.037 11.358 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.276 -2.530 10.893 1.00 18.59 H new ATOM 147 N THR A 9 -9.347 -6.959 8.600 1.00 18.33 N ATOM 148 CA THR A 9 -9.973 -8.252 8.475 1.00 19.24 C ATOM 149 C THR A 9 -9.044 -9.445 8.753 1.00 19.48 C ATOM 150 O THR A 9 -9.571 -10.547 8.678 1.00 23.14 O ATOM 151 CB THR A 9 -10.587 -8.367 7.028 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.644 -8.301 5.972 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.520 -7.106 6.870 1.00 19.70 C ATOM 0 H THR A 9 -9.327 -6.490 7.694 1.00 18.33 H new ATOM 0 HA THR A 9 -10.742 -8.309 9.246 1.00 19.24 H new ATOM 0 HB THR A 9 -11.076 -9.338 6.951 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.109 -8.382 5.113 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.984 -7.118 5.884 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.295 -7.129 7.636 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.927 -6.198 6.981 1.00 19.70 H new ATOM 161 N GLY A 10 -7.735 -9.241 9.086 1.00 19.43 N ATOM 162 CA GLY A 10 -6.933 -10.259 9.724 1.00 18.74 C ATOM 163 C GLY A 10 -6.188 -11.213 8.785 1.00 17.62 C ATOM 164 O GLY A 10 -5.736 -12.237 9.232 1.00 19.74 O ATOM 0 H GLY A 10 -7.237 -8.368 8.911 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.202 -9.768 10.366 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.580 -10.850 10.372 1.00 18.74 H new ATOM 168 N LYS A 11 -6.004 -10.843 7.509 1.00 13.56 N ATOM 169 CA LYS A 11 -5.208 -11.685 6.575 1.00 11.91 C ATOM 170 C LYS A 11 -3.965 -10.856 6.250 1.00 10.18 C ATOM 171 O LYS A 11 -3.797 -9.721 6.691 1.00 9.10 O ATOM 172 CB LYS A 11 -6.055 -11.964 5.308 1.00 13.43 C ATOM 173 CG LYS A 11 -6.488 -10.736 4.545 1.00 16.69 C ATOM 174 CD LYS A 11 -7.280 -11.021 3.242 1.00 17.92 C ATOM 175 CE LYS A 11 -7.454 -9.728 2.336 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.012 -10.068 1.004 1.00 21.93 N ATOM 0 H LYS A 11 -6.381 -9.989 7.098 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.928 -12.651 6.994 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -5.480 -12.605 4.639 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.944 -12.524 5.600 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.103 -10.118 5.199 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.603 -10.151 4.294 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.766 -11.794 2.671 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.263 -11.415 3.498 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.112 -9.018 2.837 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.489 -9.236 2.213 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.585 -9.273 0.654 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.234 -10.254 0.339 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.609 -10.916 1.084 1.00 21.93 H new ATOM 190 N THR A 12 -3.060 -11.456 5.417 1.00 9.63 N ATOM 191 CA THR A 12 -1.794 -10.873 4.928 1.00 9.85 C ATOM 192 C THR A 12 -1.744 -11.132 3.445 1.00 11.66 C ATOM 193 O THR A 12 -2.089 -12.241 3.038 1.00 12.33 O ATOM 194 CB THR A 12 -0.568 -11.348 5.614 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.644 -11.522 7.025 1.00 10.91 O ATOM 196 CG2 THR A 12 0.629 -10.460 5.348 1.00 9.63 C ATOM 0 H THR A 12 -3.211 -12.399 5.060 1.00 9.63 H new ATOM 0 HA THR A 12 -1.797 -9.807 5.157 1.00 9.85 H new ATOM 0 HB THR A 12 -0.455 -12.337 5.169 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.034 -12.238 7.300 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.498 -10.854 5.874 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.833 -10.435 4.278 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.418 -9.450 5.701 1.00 9.63 H new ATOM 204 N ILE A 13 -1.451 -10.109 2.602 1.00 10.42 N ATOM 205 CA ILE A 13 -1.390 -10.246 1.115 1.00 11.84 C ATOM 206 C ILE A 13 -0.054 -9.628 0.619 1.00 10.55 C ATOM 207 O ILE A 13 0.316 -8.555 1.079 1.00 11.92 O ATOM 208 CB ILE A 13 -2.614 -9.736 0.344 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.093 -8.407 0.886 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.660 -10.836 0.372 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.301 -7.797 0.105 1.00 16.46 C ATOM 0 H ILE A 13 -1.250 -9.164 2.929 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.418 -11.312 0.891 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.368 -9.524 -0.697 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.377 -8.534 1.931 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -2.265 -7.698 0.864 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.548 -10.508 -0.169 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.258 -11.732 -0.101 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.926 -11.059 1.405 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.583 -6.846 0.556 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.018 -7.635 -0.935 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -5.146 -8.484 0.148 1.00 16.46 H new ATOM 223 N THR A 14 0.700 -10.402 -0.230 1.00 9.39 N ATOM 224 CA THR A 14 2.120 -10.266 -0.515 1.00 9.63 C ATOM 225 C THR A 14 2.366 -9.814 -1.921 1.00 11.20 C ATOM 226 O THR A 14 1.797 -10.382 -2.878 1.00 11.63 O ATOM 227 CB THR A 14 2.953 -11.578 -0.316 1.00 10.38 C ATOM 228 OG1 THR A 14 2.146 -12.751 -0.678 1.00 16.30 O ATOM 229 CG2 THR A 14 3.365 -11.702 1.130 1.00 11.66 C ATOM 0 H THR A 14 0.282 -11.174 -0.750 1.00 9.39 H new ATOM 0 HA THR A 14 2.451 -9.524 0.212 1.00 9.63 H new ATOM 0 HB THR A 14 3.835 -11.531 -0.955 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.677 -13.565 -0.551 1.00 16.30 H new ATOM 0 HG21 THR A 14 3.944 -12.615 1.266 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.973 -10.842 1.410 1.00 11.66 H new ATOM 0 HG23 THR A 14 2.476 -11.739 1.760 1.00 11.66 H new ATOM 237 N LEU A 15 3.242 -8.809 -2.076 1.00 8.29 N ATOM 238 CA LEU A 15 3.535 -8.182 -3.384 1.00 9.03 C ATOM 239 C LEU A 15 5.004 -8.239 -3.627 1.00 8.59 C ATOM 240 O LEU A 15 5.803 -8.107 -2.709 1.00 7.79 O ATOM 241 CB LEU A 15 2.999 -6.746 -3.311 1.00 11.08 C ATOM 242 CG LEU A 15 1.414 -6.616 -3.323 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.943 -5.185 -3.221 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.831 -7.239 -4.603 1.00 15.27 C ATOM 0 H LEU A 15 3.769 -8.405 -1.302 1.00 8.29 H new ATOM 0 HA LEU A 15 3.059 -8.697 -4.219 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.379 -6.278 -2.403 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.401 -6.182 -4.153 1.00 11.08 H new ATOM 0 HG LEU A 15 1.059 -7.152 -2.443 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.147 -5.159 -3.234 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.305 -4.748 -2.290 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.330 -4.614 -4.065 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.255 -7.141 -4.594 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.234 -6.724 -5.475 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.099 -8.294 -4.649 1.00 15.27 H new ATOM 256 N GLU A 16 5.403 -8.416 -4.898 1.00 11.04 N ATOM 257 CA GLU A 16 6.729 -8.396 -5.374 1.00 11.50 C ATOM 258 C GLU A 16 6.895 -7.029 -5.981 1.00 10.13 C ATOM 259 O GLU A 16 6.829 -6.752 -7.143 1.00 9.83 O ATOM 260 CB GLU A 16 6.888 -9.410 -6.511 1.00 17.22 C ATOM 261 CG GLU A 16 8.355 -9.356 -7.115 1.00 23.33 C ATOM 262 CD GLU A 16 9.385 -10.196 -6.330 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.244 -11.433 -6.145 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.399 -9.562 -5.837 1.00 28.86 O ATOM 0 H GLU A 16 4.731 -8.587 -5.646 1.00 11.04 H new ATOM 0 HA GLU A 16 7.442 -8.624 -4.582 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.679 -10.414 -6.141 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.160 -9.201 -7.295 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.326 -9.706 -8.147 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.689 -8.319 -7.140 1.00 23.33 H new ATOM 271 N VAL A 17 7.115 -6.041 -5.085 1.00 8.99 N ATOM 272 CA VAL A 17 7.390 -4.656 -5.479 1.00 8.85 C ATOM 273 C VAL A 17 8.746 -4.421 -5.944 1.00 8.04 C ATOM 274 O VAL A 17 9.605 -5.236 -5.805 1.00 8.99 O ATOM 275 CB VAL A 17 6.913 -3.698 -4.286 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.363 -3.610 -4.219 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.531 -4.112 -2.953 1.00 10.54 C ATOM 0 H VAL A 17 7.105 -6.188 -4.076 1.00 8.99 H new ATOM 0 HA VAL A 17 6.812 -4.417 -6.372 1.00 8.85 H new ATOM 0 HB VAL A 17 7.278 -2.693 -4.499 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.071 -2.953 -3.400 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.980 -3.211 -5.158 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.949 -4.604 -4.052 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.185 -3.440 -2.167 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.232 -5.133 -2.715 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.617 -4.059 -3.024 1.00 10.54 H new ATOM 287 N GLU A 18 8.956 -3.221 -6.543 1.00 7.29 N ATOM 288 CA GLU A 18 10.233 -2.599 -6.918 1.00 7.08 C ATOM 289 C GLU A 18 10.425 -1.250 -6.184 1.00 6.45 C ATOM 290 O GLU A 18 9.507 -0.482 -5.934 1.00 5.28 O ATOM 291 CB GLU A 18 10.308 -2.315 -8.399 1.00 10.28 C ATOM 292 CG GLU A 18 11.783 -1.926 -8.911 1.00 12.65 C ATOM 293 CD GLU A 18 12.867 -2.946 -8.839 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.656 -4.142 -8.497 1.00 18.17 O ATOM 295 OE2 GLU A 18 14.041 -2.520 -9.021 1.00 14.33 O ATOM 0 H GLU A 18 8.168 -2.623 -6.792 1.00 7.29 H new ATOM 0 HA GLU A 18 11.010 -3.310 -6.637 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.963 -3.193 -8.946 1.00 10.28 H new ATOM 0 HB3 GLU A 18 9.624 -1.501 -8.639 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.697 -1.610 -9.951 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.111 -1.057 -8.340 1.00 12.65 H new ATOM 302 N PRO A 19 11.687 -0.897 -5.751 1.00 7.24 N ATOM 303 CA PRO A 19 11.932 0.411 -5.139 1.00 7.07 C ATOM 304 C PRO A 19 11.490 1.634 -5.836 1.00 6.65 C ATOM 305 O PRO A 19 11.277 2.677 -5.201 1.00 6.37 O ATOM 306 CB PRO A 19 13.465 0.401 -4.928 1.00 7.61 C ATOM 307 CG PRO A 19 13.718 -1.000 -4.494 1.00 8.16 C ATOM 308 CD PRO A 19 12.731 -1.839 -5.356 1.00 7.49 C ATOM 0 HA PRO A 19 11.312 0.495 -4.246 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.003 0.646 -5.844 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.776 1.123 -4.173 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.753 -1.293 -4.671 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.528 -1.129 -3.428 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.230 -2.265 -6.227 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.318 -2.672 -4.787 1.00 7.49 H new ATOM 316 N SER A 20 11.434 1.599 -7.147 1.00 6.80 N ATOM 317 CA SER A 20 10.948 2.733 -7.984 1.00 6.28 C ATOM 318 C SER A 20 9.476 2.660 -8.227 1.00 8.45 C ATOM 319 O SER A 20 8.913 3.479 -8.925 1.00 7.26 O ATOM 320 CB SER A 20 11.551 2.643 -9.439 1.00 8.57 C ATOM 321 OG SER A 20 12.952 2.698 -9.352 1.00 11.13 O ATOM 0 H SER A 20 11.721 0.786 -7.692 1.00 6.80 H new ATOM 0 HA SER A 20 11.236 3.633 -7.440 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.239 1.716 -9.920 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.178 3.463 -10.053 1.00 8.57 H new ATOM 0 HG SER A 20 13.338 2.641 -10.251 1.00 11.13 H new ATOM 327 N ASP A 21 8.773 1.622 -7.709 1.00 7.50 N ATOM 328 CA ASP A 21 7.278 1.622 -7.781 1.00 7.70 C ATOM 329 C ASP A 21 6.731 2.721 -6.912 1.00 7.08 C ATOM 330 O ASP A 21 7.242 2.976 -5.812 1.00 8.11 O ATOM 331 CB ASP A 21 6.555 0.342 -7.334 1.00 11.00 C ATOM 332 CG ASP A 21 6.608 -0.762 -8.420 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.762 -0.433 -9.606 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.690 -1.966 -8.093 1.00 18.03 O ATOM 0 H ASP A 21 9.186 0.807 -7.256 1.00 7.50 H new ATOM 0 HA ASP A 21 7.087 1.741 -8.847 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.010 -0.030 -6.416 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.515 0.574 -7.103 1.00 11.00 H new ATOM 339 N THR A 22 5.769 3.407 -7.470 1.00 5.37 N ATOM 340 CA THR A 22 5.012 4.437 -6.705 1.00 6.01 C ATOM 341 C THR A 22 4.018 3.720 -5.756 1.00 8.01 C ATOM 342 O THR A 22 3.755 2.539 -5.923 1.00 8.11 O ATOM 343 CB THR A 22 4.373 5.513 -7.554 1.00 8.92 C ATOM 344 OG1 THR A 22 3.566 4.941 -8.517 1.00 10.22 O ATOM 345 CG2 THR A 22 5.522 6.219 -8.283 1.00 9.65 C ATOM 0 H THR A 22 5.472 3.294 -8.439 1.00 5.37 H new ATOM 0 HA THR A 22 5.726 5.006 -6.110 1.00 6.01 H new ATOM 0 HB THR A 22 3.779 6.186 -6.935 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.155 5.646 -9.060 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.120 7.011 -8.915 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.206 6.650 -7.552 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.058 5.499 -8.901 1.00 9.65 H new ATOM 353 N ILE A 23 3.435 4.427 -4.727 1.00 8.32 N ATOM 354 CA ILE A 23 2.270 4.003 -4.061 1.00 9.92 C ATOM 355 C ILE A 23 1.065 3.728 -4.923 1.00 10.01 C ATOM 356 O ILE A 23 0.345 2.737 -4.729 1.00 8.71 O ATOM 357 CB ILE A 23 1.944 4.910 -2.883 1.00 10.78 C ATOM 358 CG1 ILE A 23 2.998 4.888 -1.798 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.665 4.433 -2.099 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.459 3.556 -1.149 1.00 12.30 C ATOM 0 H ILE A 23 3.808 5.309 -4.376 1.00 8.32 H new ATOM 0 HA ILE A 23 2.528 3.013 -3.685 1.00 9.92 H new ATOM 0 HB ILE A 23 1.839 5.887 -3.355 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.887 5.366 -2.209 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.637 5.526 -0.991 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.473 5.112 -1.268 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.193 4.430 -2.771 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.828 3.426 -1.715 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.219 3.762 -0.396 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.606 3.066 -0.679 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.876 2.903 -1.916 1.00 12.30 H new ATOM 372 N GLU A 24 0.822 4.536 -5.985 1.00 9.54 N ATOM 373 CA GLU A 24 -0.046 4.298 -7.064 1.00 11.81 C ATOM 374 C GLU A 24 0.056 2.902 -7.631 1.00 11.14 C ATOM 375 O GLU A 24 -0.943 2.250 -7.938 1.00 10.62 O ATOM 376 CB GLU A 24 0.063 5.450 -8.059 1.00 19.24 C ATOM 377 CG GLU A 24 -0.257 5.058 -9.559 1.00 27.76 C ATOM 378 CD GLU A 24 -0.848 6.225 -10.336 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.003 7.152 -10.572 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.102 6.300 -10.534 1.00 34.80 O ATOM 0 H GLU A 24 1.291 5.438 -6.074 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.077 4.298 -6.710 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.618 6.244 -7.752 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.072 5.859 -8.012 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.656 4.721 -10.049 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -0.955 4.221 -9.575 1.00 27.76 H new ATOM 387 N ASN A 25 1.300 2.419 -7.832 1.00 9.43 N ATOM 388 CA ASN A 25 1.593 1.134 -8.337 1.00 10.96 C ATOM 389 C ASN A 25 1.325 0.021 -7.333 1.00 9.68 C ATOM 390 O ASN A 25 0.869 -1.014 -7.795 1.00 9.33 O ATOM 391 CB ASN A 25 3.098 0.921 -8.775 1.00 16.78 C ATOM 392 CG ASN A 25 3.345 1.759 -10.074 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.461 2.227 -10.792 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.642 1.837 -10.428 1.00 24.70 N ATOM 0 H ASN A 25 2.137 2.965 -7.627 1.00 9.43 H new ATOM 0 HA ASN A 25 0.930 1.082 -9.201 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.775 1.239 -7.982 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.296 -0.135 -8.959 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.905 2.289 -11.303 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.361 1.444 -9.821 1.00 24.70 H new ATOM 401 N VAL A 26 1.563 0.201 -6.007 1.00 6.52 N ATOM 402 CA VAL A 26 1.139 -0.784 -5.023 1.00 5.53 C ATOM 403 C VAL A 26 -0.441 -0.934 -4.963 1.00 4.42 C ATOM 404 O VAL A 26 -1.009 -2.000 -4.990 1.00 3.40 O ATOM 405 CB VAL A 26 1.644 -0.444 -3.609 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.261 -1.400 -2.490 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.141 -0.159 -3.583 1.00 8.12 C ATOM 0 H VAL A 26 2.041 1.013 -5.616 1.00 6.52 H new ATOM 0 HA VAL A 26 1.579 -1.726 -5.351 1.00 5.53 H new ATOM 0 HB VAL A 26 1.091 0.467 -3.381 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.680 -1.045 -1.549 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.175 -1.449 -2.409 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.653 -2.393 -2.710 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.449 0.076 -2.564 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.685 -1.036 -3.934 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.361 0.688 -4.233 1.00 8.12 H new ATOM 417 N LYS A 27 -1.145 0.184 -5.133 1.00 2.64 N ATOM 418 CA LYS A 27 -2.648 0.194 -5.085 1.00 4.14 C ATOM 419 C LYS A 27 -3.230 -0.406 -6.390 1.00 5.58 C ATOM 420 O LYS A 27 -4.425 -0.768 -6.449 1.00 4.11 O ATOM 421 CB LYS A 27 -3.224 1.631 -4.993 1.00 3.97 C ATOM 422 CG LYS A 27 -2.792 2.385 -3.713 1.00 7.45 C ATOM 423 CD LYS A 27 -3.298 3.758 -3.595 1.00 9.02 C ATOM 424 CE LYS A 27 -3.112 4.335 -2.172 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.590 5.714 -2.066 1.00 15.47 N ATOM 0 H LYS A 27 -0.725 1.098 -5.305 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.922 -0.383 -4.202 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.904 2.199 -5.866 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.312 1.581 -5.027 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.126 1.816 -2.845 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.703 2.412 -3.677 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.782 4.395 -4.313 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.356 3.776 -3.856 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.647 3.711 -1.456 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.057 4.297 -1.902 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.169 6.164 -1.228 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.315 6.243 -2.918 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.626 5.716 -1.977 1.00 15.47 H new ATOM 439 N ALA A 28 -2.424 -0.462 -7.495 1.00 6.61 N ATOM 440 CA ALA A 28 -2.737 -1.116 -8.705 1.00 7.74 C ATOM 441 C ALA A 28 -2.674 -2.618 -8.622 1.00 9.17 C ATOM 442 O ALA A 28 -3.494 -3.424 -9.089 1.00 11.45 O ATOM 443 CB ALA A 28 -1.808 -0.631 -9.846 1.00 7.68 C ATOM 0 H ALA A 28 -1.507 -0.016 -7.517 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.773 -0.851 -8.917 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.066 -1.148 -10.770 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.932 0.443 -9.984 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.771 -0.846 -9.587 1.00 7.68 H new ATOM 449 N LYS A 29 -1.615 -3.097 -7.979 1.00 8.96 N ATOM 450 CA LYS A 29 -1.424 -4.509 -7.716 1.00 7.90 C ATOM 451 C LYS A 29 -2.345 -5.037 -6.684 1.00 6.92 C ATOM 452 O LYS A 29 -2.874 -6.175 -6.666 1.00 6.87 O ATOM 453 CB LYS A 29 -0.016 -4.735 -7.147 1.00 10.28 C ATOM 454 CG LYS A 29 1.137 -4.386 -8.146 1.00 14.94 C ATOM 455 CD LYS A 29 2.544 -4.528 -7.532 1.00 19.69 C ATOM 456 CE LYS A 29 3.751 -3.909 -8.276 1.00 22.63 C ATOM 457 NZ LYS A 29 3.898 -4.489 -9.628 1.00 24.98 N ATOM 0 H LYS A 29 -0.862 -2.507 -7.625 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.599 -5.014 -8.666 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.102 -4.132 -6.247 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.080 -5.778 -6.847 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.062 -5.036 -9.017 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.004 -3.363 -8.499 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.513 -4.092 -6.534 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.744 -5.592 -7.409 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.620 -2.830 -8.352 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.662 -4.080 -7.703 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.715 -4.056 -10.105 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.046 -5.516 -9.551 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.037 -4.304 -10.181 1.00 24.98 H new ATOM 471 N ILE A 30 -2.781 -4.171 -5.731 1.00 4.57 N ATOM 472 CA ILE A 30 -3.897 -4.546 -4.863 1.00 5.58 C ATOM 473 C ILE A 30 -5.232 -4.365 -5.570 1.00 7.26 C ATOM 474 O ILE A 30 -6.088 -5.155 -5.330 1.00 9.46 O ATOM 475 CB ILE A 30 -3.870 -3.654 -3.618 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.599 -3.759 -2.755 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.146 -3.894 -2.757 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.518 -4.967 -1.879 1.00 2.00 C ATOM 0 H ILE A 30 -2.386 -3.247 -5.558 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.791 -5.597 -4.594 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.856 -2.633 -3.999 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.731 -3.750 -3.414 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.532 -2.870 -2.127 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.115 -3.254 -1.875 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.032 -3.658 -3.346 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.185 -4.938 -2.447 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.586 -4.945 -1.314 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.361 -4.973 -1.188 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.548 -5.866 -2.495 1.00 2.00 H new ATOM 490 N GLN A 31 -5.416 -3.494 -6.640 1.00 7.06 N ATOM 491 CA GLN A 31 -6.628 -3.479 -7.498 1.00 8.67 C ATOM 492 C GLN A 31 -6.737 -4.759 -8.269 1.00 10.90 C ATOM 493 O GLN A 31 -7.773 -5.390 -8.430 1.00 9.63 O ATOM 494 CB GLN A 31 -6.641 -2.258 -8.489 1.00 9.12 C ATOM 495 CG GLN A 31 -7.929 -2.158 -9.321 1.00 10.76 C ATOM 496 CD GLN A 31 -7.678 -1.196 -10.502 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.129 -0.011 -10.557 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.902 -1.692 -11.529 1.00 14.76 N ATOM 0 H GLN A 31 -4.721 -2.798 -6.911 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.487 -3.376 -6.835 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.513 -1.337 -7.920 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.788 -2.338 -9.163 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.219 -3.142 -9.689 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.751 -1.794 -8.704 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.541 -2.645 -11.481 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.689 -1.106 -12.336 1.00 14.76 H new ATOM 507 N ASP A 32 -5.555 -5.287 -8.708 1.00 10.93 N ATOM 508 CA ASP A 32 -5.538 -6.619 -9.375 1.00 14.01 C ATOM 509 C ASP A 32 -5.969 -7.786 -8.475 1.00 14.04 C ATOM 510 O ASP A 32 -6.637 -8.689 -8.902 1.00 13.39 O ATOM 511 CB ASP A 32 -4.080 -6.711 -9.988 1.00 18.01 C ATOM 512 CG ASP A 32 -3.911 -7.894 -10.937 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.719 -8.086 -11.873 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.948 -8.659 -10.761 1.00 25.17 O ATOM 0 H ASP A 32 -4.645 -4.834 -8.617 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.295 -6.711 -10.154 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.857 -5.788 -10.522 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.355 -6.794 -9.178 1.00 18.01 H new ATOM 519 N LYS A 33 -5.542 -7.734 -7.185 1.00 14.22 N ATOM 520 CA LYS A 33 -5.864 -8.849 -6.190 1.00 14.00 C ATOM 521 C LYS A 33 -7.189 -8.719 -5.523 1.00 12.37 C ATOM 522 O LYS A 33 -7.877 -9.718 -5.243 1.00 12.17 O ATOM 523 CB LYS A 33 -4.916 -8.913 -4.938 1.00 18.62 C ATOM 524 CG LYS A 33 -3.598 -9.679 -5.095 1.00 24.00 C ATOM 525 CD LYS A 33 -2.818 -9.802 -3.785 1.00 27.61 C ATOM 526 CE LYS A 33 -1.389 -10.312 -3.986 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.357 -11.742 -4.281 1.00 30.06 N ATOM 0 H LYS A 33 -4.991 -6.968 -6.797 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.779 -9.712 -6.850 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.679 -7.891 -4.641 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.472 -9.363 -4.116 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.808 -10.676 -5.481 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.977 -9.174 -5.835 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.785 -8.829 -3.295 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.348 -10.478 -3.115 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.919 -9.763 -4.802 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.803 -10.113 -3.089 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.371 -12.048 -4.410 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.782 -12.269 -3.492 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.894 -11.929 -5.152 1.00 30.06 H new ATOM 541 N GLU A 34 -7.646 -7.492 -5.257 1.00 10.11 N ATOM 542 CA GLU A 34 -8.699 -7.240 -4.336 1.00 10.07 C ATOM 543 C GLU A 34 -9.905 -6.559 -4.995 1.00 9.32 C ATOM 544 O GLU A 34 -10.957 -6.504 -4.336 1.00 11.61 O ATOM 545 CB GLU A 34 -8.181 -6.336 -3.163 1.00 14.77 C ATOM 546 CG GLU A 34 -7.216 -7.022 -2.196 1.00 18.75 C ATOM 547 CD GLU A 34 -7.840 -8.141 -1.484 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.560 -7.919 -0.460 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.628 -9.339 -1.838 1.00 21.95 O ATOM 0 H GLU A 34 -7.273 -6.650 -5.695 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.026 -8.208 -3.957 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.686 -5.463 -3.589 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.039 -5.972 -2.599 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.349 -7.384 -2.748 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.851 -6.293 -1.473 1.00 18.75 H new ATOM 556 N GLY A 35 -9.779 -6.000 -6.203 1.00 7.22 N ATOM 557 CA GLY A 35 -10.922 -5.403 -6.894 1.00 6.29 C ATOM 558 C GLY A 35 -11.361 -4.062 -6.334 1.00 6.93 C ATOM 559 O GLY A 35 -12.290 -3.398 -6.792 1.00 7.41 O ATOM 0 H GLY A 35 -8.901 -5.949 -6.719 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.670 -5.279 -7.947 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.762 -6.096 -6.847 1.00 6.29 H new ATOM 563 N ILE A 36 -10.661 -3.581 -5.315 1.00 5.86 N ATOM 564 CA ILE A 36 -10.813 -2.298 -4.720 1.00 6.07 C ATOM 565 C ILE A 36 -10.226 -1.204 -5.636 1.00 6.36 C ATOM 566 O ILE A 36 -9.051 -1.253 -5.969 1.00 6.18 O ATOM 567 CB ILE A 36 -10.123 -2.267 -3.343 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.614 -3.413 -2.466 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.404 -0.895 -2.693 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.783 -3.625 -1.196 1.00 9.49 C ATOM 0 H ILE A 36 -9.927 -4.129 -4.866 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.877 -2.101 -4.586 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.047 -2.399 -3.459 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.649 -3.223 -2.183 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.607 -4.333 -3.050 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.924 -0.850 -1.715 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.007 -0.103 -3.328 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.479 -0.761 -2.576 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.196 -4.457 -0.626 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.752 -3.848 -1.469 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.810 -2.721 -0.588 1.00 9.49 H new ATOM 582 N PRO A 37 -10.960 -0.197 -6.151 1.00 8.65 N ATOM 583 CA PRO A 37 -10.386 0.945 -6.845 1.00 9.18 C ATOM 584 C PRO A 37 -9.295 1.649 -6.065 1.00 9.85 C ATOM 585 O PRO A 37 -9.321 1.673 -4.817 1.00 8.51 O ATOM 586 CB PRO A 37 -11.575 1.819 -7.073 1.00 11.42 C ATOM 587 CG PRO A 37 -12.818 0.995 -6.835 1.00 9.27 C ATOM 588 CD PRO A 37 -12.370 -0.029 -5.827 1.00 8.33 C ATOM 0 HA PRO A 37 -9.872 0.656 -7.762 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.552 2.676 -6.399 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.568 2.212 -8.089 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.637 1.604 -6.452 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.172 0.527 -7.754 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.512 0.320 -4.804 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.923 -0.963 -5.925 1.00 8.33 H new ATOM 596 N PRO A 38 -8.275 2.202 -6.755 1.00 8.71 N ATOM 597 CA PRO A 38 -7.259 3.125 -6.240 1.00 9.08 C ATOM 598 C PRO A 38 -7.771 4.165 -5.301 1.00 9.28 C ATOM 599 O PRO A 38 -7.097 4.466 -4.278 1.00 6.50 O ATOM 600 CB PRO A 38 -6.612 3.722 -7.443 1.00 10.31 C ATOM 601 CG PRO A 38 -6.640 2.528 -8.344 1.00 10.81 C ATOM 602 CD PRO A 38 -8.027 1.896 -8.130 1.00 12.00 C ATOM 0 HA PRO A 38 -6.552 2.575 -5.619 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -7.171 4.566 -7.846 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.600 4.076 -7.245 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.495 2.816 -9.385 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.844 1.826 -8.093 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.780 2.329 -8.788 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.021 0.822 -8.316 1.00 12.00 H new ATOM 610 N ASP A 39 -9.023 4.630 -5.527 1.00 11.20 N ATOM 611 CA ASP A 39 -9.463 5.755 -4.741 1.00 14.96 C ATOM 612 C ASP A 39 -10.149 5.206 -3.462 1.00 13.99 C ATOM 613 O ASP A 39 -10.702 5.975 -2.690 1.00 13.75 O ATOM 614 CB ASP A 39 -10.405 6.716 -5.472 1.00 24.16 C ATOM 615 CG ASP A 39 -9.514 7.432 -6.485 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.977 8.532 -6.147 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.570 7.014 -7.662 1.00 34.22 O ATOM 0 H ASP A 39 -9.690 4.259 -6.204 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.580 6.350 -4.508 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.214 6.179 -5.966 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.866 7.422 -4.781 1.00 24.16 H new ATOM 622 N GLN A 40 -10.232 3.881 -3.287 1.00 11.60 N ATOM 623 CA GLN A 40 -10.816 3.377 -2.007 1.00 10.76 C ATOM 624 C GLN A 40 -9.716 2.673 -1.156 1.00 8.01 C ATOM 625 O GLN A 40 -10.034 1.997 -0.187 1.00 8.96 O ATOM 626 CB GLN A 40 -12.031 2.446 -2.226 1.00 11.14 C ATOM 627 CG GLN A 40 -13.320 3.080 -2.754 1.00 14.85 C ATOM 628 CD GLN A 40 -14.412 2.118 -3.045 1.00 16.11 C ATOM 629 OE1 GLN A 40 -15.018 2.136 -4.151 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.816 1.289 -2.016 1.00 18.16 N ATOM 0 H GLN A 40 -9.930 3.171 -3.954 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.191 4.242 -1.461 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.733 1.661 -2.921 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.259 1.961 -1.277 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.678 3.804 -2.023 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.090 3.633 -3.664 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.310 1.292 -1.130 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.620 0.674 -2.142 1.00 18.16 H new ATOM 639 N GLN A 41 -8.447 2.883 -1.450 1.00 6.52 N ATOM 640 CA GLN A 41 -7.301 2.341 -0.699 1.00 3.87 C ATOM 641 C GLN A 41 -6.409 3.373 -0.012 1.00 4.79 C ATOM 642 O GLN A 41 -6.052 4.395 -0.614 1.00 6.34 O ATOM 643 CB GLN A 41 -6.391 1.500 -1.642 1.00 4.20 C ATOM 644 CG GLN A 41 -7.060 0.270 -2.320 1.00 3.20 C ATOM 645 CD GLN A 41 -6.233 -0.325 -3.378 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.117 -0.696 -3.078 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.722 -0.402 -4.614 1.00 7.13 N ATOM 0 H GLN A 41 -8.162 3.455 -2.245 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.763 1.745 0.088 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.007 2.156 -2.423 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.532 1.151 -1.069 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.270 -0.485 -1.563 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.018 0.572 -2.743 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.668 -0.075 -4.809 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -6.151 -0.788 -5.365 1.00 7.13 H new ATOM 656 N ARG A 42 -6.035 3.141 1.233 1.00 5.73 N ATOM 657 CA ARG A 42 -4.990 3.912 1.890 1.00 6.97 C ATOM 658 C ARG A 42 -3.998 2.932 2.496 1.00 7.15 C ATOM 659 O ARG A 42 -4.311 1.892 3.036 1.00 7.33 O ATOM 660 CB ARG A 42 -5.595 4.682 3.133 1.00 13.23 C ATOM 661 CG ARG A 42 -6.326 5.976 2.860 1.00 21.27 C ATOM 662 CD ARG A 42 -6.751 6.659 4.166 1.00 26.14 C ATOM 663 NE ARG A 42 -6.938 8.151 3.871 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.019 8.921 4.083 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.153 8.411 4.636 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.965 10.191 3.768 1.00 36.39 N ATOM 0 H ARG A 42 -6.445 2.414 1.819 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.546 4.593 1.164 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.282 4.008 3.645 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.781 4.894 3.826 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.684 6.646 2.288 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.205 5.778 2.247 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.677 6.224 4.541 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.995 6.513 4.938 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.134 8.623 3.458 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.194 7.426 4.899 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.962 9.014 4.788 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.112 10.581 3.368 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.776 10.790 3.922 1.00 36.39 H new ATOM 680 N LEU A 43 -2.677 3.238 2.423 1.00 4.65 N ATOM 681 CA LEU A 43 -1.656 2.493 3.111 1.00 3.51 C ATOM 682 C LEU A 43 -1.187 3.347 4.316 1.00 5.56 C ATOM 683 O LEU A 43 -1.000 4.549 4.258 1.00 4.19 O ATOM 684 CB LEU A 43 -0.525 1.950 2.197 1.00 3.74 C ATOM 685 CG LEU A 43 -1.075 1.172 1.009 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.063 0.929 -0.020 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.691 -0.195 1.321 1.00 6.41 C ATOM 0 H LEU A 43 -2.315 4.018 1.875 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.074 1.559 3.487 1.00 3.51 H new ATOM 0 HB2 LEU A 43 0.080 2.782 1.837 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.133 1.305 2.779 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.883 1.800 0.634 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.329 0.372 -0.871 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.455 1.887 -0.362 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.863 0.357 0.450 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.047 -0.653 0.398 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.938 -0.838 1.778 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.527 -0.069 2.010 1.00 6.41 H new ATOM 699 N ILE A 44 -1.069 2.660 5.459 1.00 4.58 N ATOM 700 CA ILE A 44 -0.415 3.134 6.607 1.00 5.55 C ATOM 701 C ILE A 44 0.820 2.249 6.944 1.00 5.46 C ATOM 702 O ILE A 44 0.761 1.017 6.966 1.00 6.04 O ATOM 703 CB ILE A 44 -1.416 3.140 7.778 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.767 3.800 7.331 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.794 3.934 8.936 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.779 3.990 8.432 1.00 13.90 C ATOM 0 H ILE A 44 -1.455 1.723 5.577 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.053 4.147 6.429 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.628 2.119 8.096 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.550 4.771 6.886 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.214 3.185 6.550 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.486 3.952 9.778 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.138 3.460 9.243 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.592 4.955 8.610 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.678 4.453 8.024 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -4.033 3.022 8.864 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.359 4.633 9.205 1.00 13.90 H new ATOM 718 N PHE A 45 1.967 2.937 7.016 1.00 6.75 N ATOM 719 CA PHE A 45 3.212 2.300 7.378 1.00 4.70 C ATOM 720 C PHE A 45 3.691 3.107 8.525 1.00 6.34 C ATOM 721 O PHE A 45 3.775 4.344 8.498 1.00 5.45 O ATOM 722 CB PHE A 45 4.242 2.504 6.228 1.00 5.51 C ATOM 723 CG PHE A 45 5.624 1.828 6.460 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.730 0.430 6.680 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.792 2.592 6.230 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.967 -0.136 6.788 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.053 1.945 6.254 1.00 6.64 C ATOM 728 CZ PHE A 45 8.150 0.581 6.556 1.00 6.84 C ATOM 0 H PHE A 45 2.045 3.936 6.826 1.00 6.75 H new ATOM 0 HA PHE A 45 3.095 1.236 7.583 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.814 2.116 5.304 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.396 3.573 6.083 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.842 -0.179 6.761 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.724 3.653 6.039 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.038 -1.178 7.063 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.948 2.510 6.037 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.112 0.093 6.609 1.00 6.84 H new ATOM 738 N ALA A 46 3.954 2.441 9.634 1.00 6.53 N ATOM 739 CA ALA A 46 4.338 3.067 10.934 1.00 7.15 C ATOM 740 C ALA A 46 3.593 4.244 11.463 1.00 9.00 C ATOM 741 O ALA A 46 4.146 5.180 12.035 1.00 11.15 O ATOM 742 CB ALA A 46 5.791 3.211 11.042 1.00 8.99 C ATOM 0 H ALA A 46 3.912 1.423 9.681 1.00 6.53 H new ATOM 0 HA ALA A 46 3.964 2.322 11.636 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.041 3.670 11.999 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.260 2.229 10.977 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.155 3.842 10.231 1.00 8.99 H new ATOM 748 N GLY A 47 2.234 4.203 11.365 1.00 9.35 N ATOM 749 CA GLY A 47 1.291 5.239 11.711 1.00 11.68 C ATOM 750 C GLY A 47 1.198 6.446 10.797 1.00 11.14 C ATOM 751 O GLY A 47 0.559 7.415 11.159 1.00 13.93 O ATOM 0 H GLY A 47 1.761 3.371 11.013 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.302 4.785 11.768 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.537 5.595 12.711 1.00 11.68 H new ATOM 755 N LYS A 48 1.871 6.451 9.654 1.00 10.47 N ATOM 756 CA LYS A 48 1.879 7.519 8.679 1.00 8.82 C ATOM 757 C LYS A 48 1.297 6.907 7.349 1.00 7.68 C ATOM 758 O LYS A 48 1.504 5.741 6.981 1.00 6.47 O ATOM 759 CB LYS A 48 3.324 8.044 8.525 1.00 9.74 C ATOM 760 CG LYS A 48 3.792 8.922 9.707 1.00 14.14 C ATOM 761 CD LYS A 48 2.967 10.223 9.858 1.00 16.32 C ATOM 762 CE LYS A 48 3.374 11.213 8.775 1.00 20.04 C ATOM 763 NZ LYS A 48 2.679 12.552 8.987 1.00 23.92 N ATOM 0 H LYS A 48 2.456 5.664 9.373 1.00 10.47 H new ATOM 0 HA LYS A 48 1.270 8.374 8.972 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.001 7.196 8.423 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.396 8.622 7.603 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.724 8.346 10.630 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.842 9.178 9.568 1.00 14.14 H new ATOM 0 HD2 LYS A 48 1.902 10.002 9.781 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.132 10.658 10.844 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.455 11.352 8.789 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.116 10.814 7.794 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 2.968 13.215 8.240 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 1.648 12.418 8.951 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 2.946 12.939 9.915 1.00 23.92 H new ATOM 777 N GLN A 49 0.502 7.770 6.661 1.00 8.89 N ATOM 778 CA GLN A 49 -0.105 7.547 5.442 1.00 7.18 C ATOM 779 C GLN A 49 0.961 7.720 4.312 1.00 8.23 C ATOM 780 O GLN A 49 1.960 8.425 4.479 1.00 9.70 O ATOM 781 CB GLN A 49 -1.172 8.613 5.294 1.00 11.67 C ATOM 782 CG GLN A 49 -2.256 8.682 6.368 1.00 15.82 C ATOM 783 CD GLN A 49 -3.301 7.568 6.262 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.345 6.806 5.307 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.078 7.321 7.363 1.00 20.67 N ATOM 0 H GLN A 49 0.290 8.698 7.027 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.533 6.547 5.378 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.675 9.582 5.255 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.662 8.467 4.331 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.785 8.634 7.350 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.759 9.647 6.302 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.045 7.953 8.163 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.689 6.505 7.383 1.00 20.67 H new ATOM 794 N LEU A 50 0.777 7.122 3.096 1.00 6.51 N ATOM 795 CA LEU A 50 1.781 7.135 2.070 1.00 7.41 C ATOM 796 C LEU A 50 1.068 7.713 0.852 1.00 8.27 C ATOM 797 O LEU A 50 0.130 7.133 0.287 1.00 8.34 O ATOM 798 CB LEU A 50 2.306 5.733 1.768 1.00 7.13 C ATOM 799 CG LEU A 50 2.757 4.912 2.982 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.129 3.486 2.525 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.827 5.621 3.823 1.00 9.11 C ATOM 0 H LEU A 50 -0.077 6.630 2.834 1.00 6.51 H new ATOM 0 HA LEU A 50 2.654 7.716 2.369 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.526 5.178 1.248 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.147 5.821 1.080 1.00 7.13 H new ATOM 0 HG LEU A 50 1.925 4.817 3.679 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.450 2.900 3.386 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.260 3.012 2.067 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.940 3.537 1.798 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.104 4.989 4.667 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.706 5.811 3.208 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.431 6.567 4.193 1.00 9.11 H new ATOM 813 N GLU A 51 1.490 8.889 0.424 1.00 9.43 N ATOM 814 CA GLU A 51 1.115 9.509 -0.898 1.00 11.90 C ATOM 815 C GLU A 51 1.376 8.700 -2.222 1.00 11.49 C ATOM 816 O GLU A 51 2.398 7.997 -2.352 1.00 9.88 O ATOM 817 CB GLU A 51 1.754 10.926 -0.970 1.00 16.56 C ATOM 818 CG GLU A 51 1.351 11.922 0.131 1.00 26.06 C ATOM 819 CD GLU A 51 -0.128 12.297 0.080 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.615 13.015 -0.838 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.884 11.809 0.932 1.00 32.13 O ATOM 0 H GLU A 51 2.117 9.476 0.974 1.00 9.43 H new ATOM 0 HA GLU A 51 0.025 9.529 -0.884 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.838 10.812 -0.946 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.501 11.365 -1.935 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.578 11.490 1.106 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.953 12.825 0.035 1.00 26.06 H new ATOM 828 N ASP A 52 0.414 8.733 -3.141 1.00 12.71 N ATOM 829 CA ASP A 52 0.280 7.928 -4.333 1.00 16.56 C ATOM 830 C ASP A 52 1.413 8.049 -5.324 1.00 15.83 C ATOM 831 O ASP A 52 1.985 7.081 -5.818 1.00 17.21 O ATOM 832 CB ASP A 52 -1.101 8.423 -5.011 1.00 21.05 C ATOM 833 CG ASP A 52 -2.238 8.486 -4.072 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.326 9.435 -3.219 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.062 7.536 -4.135 1.00 25.82 O ATOM 0 H ASP A 52 -0.361 9.390 -3.053 1.00 12.71 H new ATOM 0 HA ASP A 52 0.293 6.875 -4.053 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.947 9.410 -5.447 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.355 7.749 -5.829 1.00 21.05 H new ATOM 840 N GLY A 53 1.919 9.239 -5.701 1.00 15.00 N ATOM 841 CA GLY A 53 2.952 9.352 -6.628 1.00 11.77 C ATOM 842 C GLY A 53 4.326 9.198 -5.982 1.00 11.10 C ATOM 843 O GLY A 53 5.314 9.307 -6.664 1.00 11.25 O ATOM 0 H GLY A 53 1.586 10.133 -5.339 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.829 8.593 -7.401 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.891 10.322 -7.121 1.00 11.77 H new ATOM 847 N ARG A 54 4.467 8.950 -4.653 1.00 8.53 N ATOM 848 CA ARG A 54 5.842 8.785 -4.113 1.00 9.05 C ATOM 849 C ARG A 54 6.259 7.372 -4.207 1.00 8.96 C ATOM 850 O ARG A 54 5.434 6.439 -4.158 1.00 11.60 O ATOM 851 CB ARG A 54 5.832 9.203 -2.676 1.00 7.97 C ATOM 852 CG ARG A 54 5.722 10.715 -2.399 1.00 9.62 C ATOM 853 CD ARG A 54 6.661 11.683 -3.104 1.00 12.20 C ATOM 854 NE ARG A 54 6.620 13.092 -2.492 1.00 18.23 N ATOM 855 CZ ARG A 54 7.711 13.781 -2.123 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.964 13.352 -2.403 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.506 14.911 -1.496 1.00 23.38 N ATOM 0 H ARG A 54 3.707 8.865 -3.978 1.00 8.53 H new ATOM 0 HA ARG A 54 6.540 9.395 -4.686 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.998 8.704 -2.182 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.746 8.836 -2.208 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.703 11.017 -2.641 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.851 10.859 -1.326 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.679 11.298 -3.054 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.393 11.741 -4.159 1.00 12.20 H new ATOM 0 HE ARG A 54 5.709 13.530 -2.358 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.102 12.478 -2.911 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.770 13.903 -2.106 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.554 15.226 -1.311 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.298 15.477 -1.192 1.00 23.38 H new ATOM 871 N THR A 55 7.564 7.201 -4.328 1.00 9.05 N ATOM 872 CA THR A 55 8.118 5.811 -4.481 1.00 9.03 C ATOM 873 C THR A 55 8.554 5.138 -3.193 1.00 8.15 C ATOM 874 O THR A 55 8.605 5.835 -2.151 1.00 5.91 O ATOM 875 CB THR A 55 9.239 5.750 -5.514 1.00 11.15 C ATOM 876 OG1 THR A 55 10.283 6.639 -5.212 1.00 11.95 O ATOM 877 CG2 THR A 55 8.729 6.234 -6.912 1.00 11.71 C ATOM 0 H THR A 55 8.256 7.951 -4.327 1.00 9.05 H new ATOM 0 HA THR A 55 7.264 5.236 -4.838 1.00 9.03 H new ATOM 0 HB THR A 55 9.574 4.713 -5.513 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.981 6.568 -5.896 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.544 6.183 -7.634 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.911 5.594 -7.242 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.377 7.263 -6.835 1.00 11.71 H new ATOM 885 N LEU A 56 8.774 3.794 -3.191 1.00 6.91 N ATOM 886 CA LEU A 56 9.172 2.967 -2.096 1.00 8.29 C ATOM 887 C LEU A 56 10.621 3.356 -1.626 1.00 8.05 C ATOM 888 O LEU A 56 10.916 3.300 -0.428 1.00 10.17 O ATOM 889 CB LEU A 56 9.018 1.471 -2.466 1.00 6.60 C ATOM 890 CG LEU A 56 7.537 0.911 -2.514 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.526 -0.603 -2.745 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.586 1.375 -1.402 1.00 8.64 C ATOM 0 H LEU A 56 8.658 3.248 -4.045 1.00 6.91 H new ATOM 0 HA LEU A 56 8.515 3.136 -1.243 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.477 1.310 -3.442 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.585 0.880 -1.746 1.00 6.60 H new ATOM 0 HG LEU A 56 7.092 1.391 -3.386 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.496 -0.959 -2.773 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.015 -0.830 -3.692 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.059 -1.099 -1.934 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.606 0.921 -1.549 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.984 1.073 -0.433 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.492 2.460 -1.433 1.00 8.64 H new ATOM 904 N SER A 57 11.453 3.694 -2.556 1.00 8.92 N ATOM 905 CA SER A 57 12.727 4.199 -2.217 1.00 9.00 C ATOM 906 C SER A 57 12.669 5.516 -1.378 1.00 9.44 C ATOM 907 O SER A 57 13.374 5.765 -0.416 1.00 10.91 O ATOM 908 CB SER A 57 13.500 4.496 -3.475 1.00 10.32 C ATOM 909 OG SER A 57 14.908 4.766 -3.201 1.00 13.59 O ATOM 0 H SER A 57 11.266 3.626 -3.556 1.00 8.92 H new ATOM 0 HA SER A 57 13.207 3.431 -1.611 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.419 3.650 -4.158 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.057 5.356 -3.978 1.00 10.32 H new ATOM 0 HG SER A 57 15.375 4.952 -4.042 1.00 13.59 H new ATOM 915 N ASP A 58 11.663 6.453 -1.713 1.00 9.11 N ATOM 916 CA ASP A 58 11.504 7.739 -1.108 1.00 7.91 C ATOM 917 C ASP A 58 10.771 7.817 0.223 1.00 9.12 C ATOM 918 O ASP A 58 10.962 8.746 0.979 1.00 8.61 O ATOM 919 CB ASP A 58 10.714 8.510 -2.214 1.00 8.41 C ATOM 920 CG ASP A 58 10.755 10.002 -1.998 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.853 10.525 -1.599 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.763 10.717 -2.223 1.00 10.05 O ATOM 0 H ASP A 58 10.963 6.265 -2.431 1.00 9.11 H new ATOM 0 HA ASP A 58 12.479 8.134 -0.823 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.134 8.273 -3.192 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.678 8.173 -2.222 1.00 8.41 H new ATOM 927 N TYR A 59 10.007 6.787 0.543 1.00 7.97 N ATOM 928 CA TYR A 59 9.544 6.684 1.908 1.00 8.45 C ATOM 929 C TYR A 59 10.399 5.822 2.758 1.00 10.98 C ATOM 930 O TYR A 59 10.111 5.499 3.886 1.00 12.95 O ATOM 931 CB TYR A 59 8.072 6.190 1.967 1.00 7.94 C ATOM 932 CG TYR A 59 7.011 7.244 1.790 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.932 8.238 2.716 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.132 7.264 0.708 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.005 9.306 2.625 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.163 8.255 0.670 1.00 6.52 C ATOM 937 CZ TYR A 59 5.086 9.270 1.616 1.00 6.76 C ATOM 938 OH TYR A 59 4.041 10.228 1.511 1.00 7.63 O ATOM 0 H TYR A 59 9.708 6.046 -0.091 1.00 7.97 H new ATOM 0 HA TYR A 59 9.605 7.694 2.314 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.934 5.431 1.197 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.913 5.701 2.928 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.607 8.212 3.559 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.204 6.528 -0.079 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.025 10.123 3.332 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.437 8.237 -0.129 1.00 6.52 H new ATOM 0 HH TYR A 59 4.208 10.811 0.742 1.00 7.63 H new ATOM 948 N ASN A 60 11.540 5.339 2.221 1.00 12.38 N ATOM 949 CA ASN A 60 12.508 4.459 2.954 1.00 13.94 C ATOM 950 C ASN A 60 11.943 3.138 3.245 1.00 14.16 C ATOM 951 O ASN A 60 12.172 2.565 4.300 1.00 14.26 O ATOM 952 CB ASN A 60 13.141 5.109 4.221 1.00 19.23 C ATOM 953 CG ASN A 60 13.810 6.427 3.910 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.181 6.739 2.756 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.004 7.235 4.999 1.00 24.09 N ATOM 0 H ASN A 60 11.827 5.543 1.264 1.00 12.38 H new ATOM 0 HA ASN A 60 13.337 4.323 2.260 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.367 5.264 4.973 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.872 4.425 4.652 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.469 8.136 4.889 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.683 6.936 5.920 1.00 24.09 H new ATOM 962 N ILE A 61 11.124 2.514 2.336 1.00 11.08 N ATOM 963 CA ILE A 61 10.489 1.246 2.578 1.00 11.78 C ATOM 964 C ILE A 61 11.316 0.135 1.997 1.00 13.74 C ATOM 965 O ILE A 61 11.603 0.149 0.795 1.00 14.60 O ATOM 966 CB ILE A 61 9.079 1.284 1.993 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.176 2.402 2.548 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.441 -0.063 2.225 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.779 2.542 1.926 1.00 11.42 C ATOM 0 H ILE A 61 10.908 2.909 1.421 1.00 11.08 H new ATOM 0 HA ILE A 61 10.411 1.056 3.648 1.00 11.78 H new ATOM 0 HB ILE A 61 9.180 1.511 0.932 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.055 2.240 3.619 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.698 3.351 2.426 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.431 -0.062 1.816 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.032 -0.835 1.732 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.399 -0.266 3.295 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.248 3.364 2.406 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.874 2.745 0.859 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.222 1.616 2.071 1.00 11.42 H new ATOM 981 N GLN A 62 11.708 -0.845 2.845 1.00 13.97 N ATOM 982 CA GLN A 62 12.603 -1.892 2.487 1.00 15.52 C ATOM 983 C GLN A 62 11.936 -3.301 2.310 1.00 13.94 C ATOM 984 O GLN A 62 10.748 -3.477 2.523 1.00 12.15 O ATOM 985 CB GLN A 62 13.722 -2.113 3.567 1.00 19.53 C ATOM 986 CG GLN A 62 14.409 -0.769 3.856 1.00 26.38 C ATOM 987 CD GLN A 62 15.598 -0.889 4.740 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.615 -1.150 5.960 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.776 -0.601 4.118 1.00 32.71 N ATOM 0 H GLN A 62 11.385 -0.902 3.811 1.00 13.97 H new ATOM 0 HA GLN A 62 12.997 -1.542 1.533 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.288 -2.519 4.481 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.452 -2.840 3.210 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.712 -0.315 2.913 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.689 -0.094 4.318 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.787 -0.385 3.121 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.647 -0.602 4.649 1.00 32.71 H new ATOM 998 N LYS A 63 12.643 -4.289 1.685 1.00 11.73 N ATOM 999 CA LYS A 63 12.131 -5.637 1.539 1.00 11.97 C ATOM 1000 C LYS A 63 11.615 -6.238 2.846 1.00 10.41 C ATOM 1001 O LYS A 63 12.162 -6.102 3.931 1.00 9.59 O ATOM 1002 CB LYS A 63 13.168 -6.633 0.938 1.00 13.73 C ATOM 1003 CG LYS A 63 14.338 -7.052 1.907 1.00 16.98 C ATOM 1004 CD LYS A 63 15.513 -7.680 1.035 1.00 20.19 C ATOM 1005 CE LYS A 63 16.457 -8.653 1.776 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.493 -9.156 0.848 1.00 25.97 N ATOM 0 H LYS A 63 13.570 -4.150 1.282 1.00 11.73 H new ATOM 0 HA LYS A 63 11.301 -5.512 0.844 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.641 -7.533 0.620 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.601 -6.185 0.044 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.699 -6.186 2.462 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.982 -7.775 2.641 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.070 -8.207 0.190 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.111 -6.866 0.625 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.927 -8.146 2.619 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.886 -9.487 2.184 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.124 -9.810 1.354 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.038 -9.656 0.058 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.046 -8.356 0.479 1.00 25.97 H new ATOM 1020 N GLU A 64 10.404 -6.872 2.839 1.00 10.04 N ATOM 1021 CA GLU A 64 9.785 -7.619 4.001 1.00 10.94 C ATOM 1022 C GLU A 64 9.235 -6.736 5.103 1.00 9.74 C ATOM 1023 O GLU A 64 9.165 -7.126 6.301 1.00 9.42 O ATOM 1024 CB GLU A 64 10.690 -8.683 4.607 1.00 18.31 C ATOM 1025 CG GLU A 64 11.247 -9.658 3.549 1.00 24.16 C ATOM 1026 CD GLU A 64 12.042 -10.786 4.225 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.434 -11.639 4.856 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.272 -10.876 4.041 1.00 32.61 O ATOM 0 H GLU A 64 9.810 -6.884 2.010 1.00 10.04 H new ATOM 0 HA GLU A 64 8.939 -8.118 3.528 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.519 -8.199 5.123 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.133 -9.245 5.357 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.428 -10.080 2.967 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.889 -9.120 2.851 1.00 24.16 H new ATOM 1035 N SER A 65 8.838 -5.548 4.624 1.00 6.85 N ATOM 1036 CA SER A 65 8.251 -4.449 5.404 1.00 6.90 C ATOM 1037 C SER A 65 6.766 -4.696 5.631 1.00 4.72 C ATOM 1038 O SER A 65 6.065 -5.167 4.786 1.00 3.91 O ATOM 1039 CB SER A 65 8.357 -3.071 4.750 1.00 7.28 C ATOM 1040 OG SER A 65 9.706 -2.562 4.817 1.00 10.56 O ATOM 0 H SER A 65 8.922 -5.316 3.634 1.00 6.85 H new ATOM 0 HA SER A 65 8.829 -4.439 6.328 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.041 -3.135 3.709 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.679 -2.377 5.247 1.00 7.28 H new ATOM 0 HG SER A 65 10.102 -2.566 3.921 1.00 10.56 H new ATOM 1046 N THR A 66 6.292 -4.465 6.900 1.00 4.48 N ATOM 1047 CA THR A 66 4.884 -4.674 7.188 1.00 3.80 C ATOM 1048 C THR A 66 4.128 -3.355 6.983 1.00 4.60 C ATOM 1049 O THR A 66 4.392 -2.328 7.605 1.00 5.33 O ATOM 1050 CB THR A 66 4.641 -5.026 8.586 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.280 -6.294 8.869 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.150 -5.142 8.996 1.00 3.40 C ATOM 0 H THR A 66 6.858 -4.149 7.688 1.00 4.48 H new ATOM 0 HA THR A 66 4.557 -5.479 6.530 1.00 3.80 H new ATOM 0 HB THR A 66 5.053 -4.199 9.164 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.124 -6.537 9.805 1.00 2.15 H new ATOM 0 HG21 THR A 66 3.082 -5.407 10.051 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.651 -4.187 8.829 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.667 -5.914 8.397 1.00 3.40 H new ATOM 1060 N LEU A 67 3.142 -3.361 6.100 1.00 4.17 N ATOM 1061 CA LEU A 67 2.278 -2.265 5.772 1.00 3.85 C ATOM 1062 C LEU A 67 0.839 -2.609 6.253 1.00 3.80 C ATOM 1063 O LEU A 67 0.559 -3.779 6.498 1.00 5.54 O ATOM 1064 CB LEU A 67 2.253 -2.085 4.223 1.00 7.18 C ATOM 1065 CG LEU A 67 3.486 -1.260 3.662 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.887 -1.956 3.767 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.354 -0.793 2.222 1.00 11.66 C ATOM 0 H LEU A 67 2.918 -4.198 5.561 1.00 4.17 H new ATOM 0 HA LEU A 67 2.633 -1.352 6.250 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.239 -3.067 3.751 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.329 -1.581 3.939 1.00 7.18 H new ATOM 0 HG LEU A 67 3.448 -0.410 4.344 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.652 -1.299 3.353 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.113 -2.162 4.813 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.871 -2.892 3.208 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.248 -0.239 1.936 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.238 -1.657 1.568 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.481 -0.147 2.128 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.050 -1.621 6.369 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.393 -1.752 6.896 1.00 4.17 C ATOM 1081 C HIS A 68 -2.385 -1.212 5.848 1.00 5.32 C ATOM 1082 O HIS A 68 -2.423 -0.032 5.508 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.616 -1.163 8.246 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.569 -1.639 9.179 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.626 -1.030 9.336 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.539 -2.729 9.952 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.394 -1.793 10.193 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.624 -2.809 10.653 1.00 16.30 N ATOM 0 H HIS A 68 0.165 -0.666 6.082 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.563 -2.814 7.071 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.596 -0.075 8.186 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.602 -1.443 8.617 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.912 -0.155 8.896 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.337 -3.454 10.012 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.427 -1.612 10.451 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.344 -1.974 5.347 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.334 -1.602 4.361 1.00 3.97 C ATOM 1098 C LEU A 69 -5.581 -1.155 5.127 1.00 5.07 C ATOM 1099 O LEU A 69 -6.151 -1.913 5.924 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.523 -2.729 3.402 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.626 -2.617 2.239 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.620 -1.260 1.477 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.241 -3.745 1.258 1.00 9.96 C ATOM 0 H LEU A 69 -3.455 -2.943 5.645 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.035 -0.763 3.733 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.562 -2.910 2.921 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.759 -3.617 3.988 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.626 -2.693 2.666 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.395 -1.270 0.710 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.814 -0.448 2.178 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.647 -1.110 1.008 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -5.939 -3.753 0.421 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.231 -3.575 0.886 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.281 -4.705 1.773 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.049 0.025 4.866 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.239 0.633 5.421 1.00 6.26 C ATOM 1117 C VAL A 70 -8.051 1.268 4.282 1.00 9.22 C ATOM 1118 O VAL A 70 -7.563 1.962 3.362 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.769 1.698 6.434 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.946 2.719 6.591 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.271 1.125 7.816 1.00 8.54 C ATOM 0 H VAL A 70 -5.578 0.646 4.208 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.877 -0.096 5.921 1.00 6.26 H new ATOM 0 HB VAL A 70 -5.873 2.184 6.047 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.662 3.496 7.301 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.165 3.173 5.625 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.832 2.200 6.957 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.962 1.948 8.461 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -7.081 0.574 8.294 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.426 0.457 7.650 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.311 0.907 4.080 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.072 1.403 2.966 1.00 16.06 C ATOM 1133 C LEU A 71 -10.724 2.757 3.110 1.00 18.09 C ATOM 1134 O LEU A 71 -10.802 3.309 4.175 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.281 0.445 2.704 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.894 -1.014 2.641 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.182 -1.847 2.331 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.765 -1.274 1.591 1.00 19.57 C ATOM 0 H LEU A 71 -9.822 0.265 4.686 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.318 1.471 2.181 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.020 0.582 3.493 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.760 0.726 1.766 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.480 -1.324 3.601 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.927 -2.906 2.281 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.917 -1.688 3.120 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.600 -1.529 1.376 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.517 -2.335 1.578 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.110 -0.970 0.603 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.879 -0.698 1.859 1.00 19.57 H new