USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 629 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 25 ASN : amide:sc=-0.00442 K(o=0.0076,f=-2.6) USER MOD Set 1.2: A 29 LYS NZ :NH3+ 164:sc= 0.012 (180deg=-0.113) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 1.07 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -171:sc= 0.814 (180deg=-0.0659) USER MOD Set 3.2: A 12 THR OG1 : rot 135:sc= 0.531 USER MOD Single : A 1 MET CE :methyl 180:sc= -0.0569 (180deg=-0.0569) USER MOD Single : A 1 MET N :NH3+ 161:sc= 1.94 (180deg=1.49) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 11 LYS NZ :NH3+ 141:sc= 1.01 (180deg=-1.5!) USER MOD Single : A 14 THR OG1 : rot -66:sc= 0.124 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.03 USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= 2.5 (180deg=1.51) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc=-0.00303 (180deg=-0.11) USER MOD Single : A 40 GLN : amide:sc=-2.78e-06 X(o=-2.8e-06,f=-0.0078) USER MOD Single : A 41 GLN : amide:sc= 1.15 K(o=1.2,f=-4.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN :FLIP amide:sc=-0.00374 F(o=-1,f=-0.0037) USER MOD Single : A 55 THR OG1 : rot -64:sc= 0.892 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 15:sc= -0.556 USER MOD Single : A 60 ASN : amide:sc= -0.346 X(o=-0.35,f=-0.034) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 142:sc= 1.28 (180deg=-0.582) USER MOD Single : A 65 SER OG : rot -101:sc= 0.00268 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.233 K(o=0.23,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.106 -3.999 -3.880 1.00 0.78 N ATOM 2 CA MET A 1 12.941 -4.919 -2.732 1.00 0.70 C ATOM 3 C MET A 1 11.513 -5.314 -2.575 1.00 0.62 C ATOM 4 O MET A 1 10.512 -4.866 -3.132 1.00 0.68 O ATOM 5 CB MET A 1 13.259 -4.164 -1.430 1.00 0.75 C ATOM 6 CG MET A 1 12.313 -2.998 -1.137 1.00 0.79 C ATOM 7 SD MET A 1 12.972 -1.827 0.086 1.00 1.10 S ATOM 8 CE MET A 1 11.355 -1.006 0.172 1.00 0.84 C ATOM 0 H1 MET A 1 14.008 -3.489 -3.789 1.00 0.78 H new ATOM 0 H2 MET A 1 13.105 -4.545 -4.765 1.00 0.78 H new ATOM 0 H3 MET A 1 12.322 -3.316 -3.893 1.00 0.78 H new ATOM 0 HA MET A 1 13.589 -5.777 -2.911 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.222 -4.866 -0.597 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.280 -3.785 -1.482 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.106 -2.465 -2.065 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.363 -3.392 -0.777 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.404 -0.179 0.881 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.088 -0.624 -0.813 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.601 -1.721 0.500 1.00 0.84 H new ATOM 20 N GLN A 2 11.257 -6.326 -1.728 1.00 0.59 N ATOM 21 CA GLN A 2 9.954 -6.877 -1.514 1.00 0.56 C ATOM 22 C GLN A 2 9.279 -6.172 -0.390 1.00 0.50 C ATOM 23 O GLN A 2 9.897 -5.711 0.570 1.00 0.60 O ATOM 24 CB GLN A 2 9.934 -8.405 -1.343 1.00 0.71 C ATOM 25 CG GLN A 2 10.954 -9.207 -2.154 1.00 1.15 C ATOM 26 CD GLN A 2 10.790 -10.717 -2.054 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.817 -11.274 -1.549 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.776 -11.459 -2.625 1.00 1.72 N ATOM 0 H GLN A 2 11.983 -6.778 -1.172 1.00 0.59 H new ATOM 0 HA GLN A 2 9.387 -6.705 -2.429 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.088 -8.630 -0.288 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.938 -8.762 -1.603 1.00 0.71 H new ATOM 0 HG2 GLN A 2 10.878 -8.914 -3.201 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.957 -8.940 -1.820 1.00 1.15 H new ATOM 0 HE21 GLN A 2 12.584 -10.998 -3.044 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.708 -12.477 -2.634 1.00 1.72 H new ATOM 37 N ILE A 3 7.944 -6.013 -0.432 1.00 0.44 N ATOM 38 CA ILE A 3 7.073 -5.405 0.525 1.00 0.42 C ATOM 39 C ILE A 3 5.866 -6.260 0.698 1.00 0.40 C ATOM 40 O ILE A 3 5.477 -6.977 -0.224 1.00 0.50 O ATOM 41 CB ILE A 3 6.694 -3.956 0.425 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.051 -3.687 -0.946 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.888 -3.082 0.844 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.199 -2.427 -0.798 1.00 0.72 C ATOM 0 H ILE A 3 7.416 -6.353 -1.236 1.00 0.44 H new ATOM 0 HA ILE A 3 7.716 -5.357 1.404 1.00 0.42 H new ATOM 0 HB ILE A 3 5.913 -3.672 1.131 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.816 -3.548 -1.710 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.438 -4.533 -1.258 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.612 -2.030 0.771 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.166 -3.314 1.872 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.734 -3.282 0.186 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.721 -2.197 -1.750 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.434 -2.592 -0.039 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.833 -1.592 -0.499 1.00 0.72 H new ATOM 56 N PHE A 4 5.179 -6.244 1.854 1.00 0.37 N ATOM 57 CA PHE A 4 3.966 -6.950 2.127 1.00 0.38 C ATOM 58 C PHE A 4 2.883 -5.942 2.301 1.00 0.39 C ATOM 59 O PHE A 4 2.955 -4.895 2.943 1.00 0.60 O ATOM 60 CB PHE A 4 3.953 -7.790 3.416 1.00 0.45 C ATOM 61 CG PHE A 4 5.042 -8.807 3.430 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.953 -9.762 2.444 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.007 -8.876 4.406 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.993 -10.659 2.384 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.026 -9.794 4.304 1.00 1.40 C ATOM 66 CZ PHE A 4 7.048 -10.696 3.267 1.00 0.85 C ATOM 0 H PHE A 4 5.495 -5.698 2.655 1.00 0.37 H new ATOM 0 HA PHE A 4 3.842 -7.636 1.289 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.060 -7.132 4.279 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.989 -8.289 3.514 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.118 -9.804 1.760 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.965 -8.209 5.254 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.981 -11.387 1.586 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.814 -9.806 5.043 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.857 -11.402 3.150 1.00 0.85 H new ATOM 76 N VAL A 5 1.691 -6.294 1.789 1.00 0.35 N ATOM 77 CA VAL A 5 0.494 -5.552 2.036 1.00 0.35 C ATOM 78 C VAL A 5 -0.585 -6.524 2.370 1.00 0.35 C ATOM 79 O VAL A 5 -0.825 -7.481 1.636 1.00 0.46 O ATOM 80 CB VAL A 5 0.102 -4.857 0.768 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.069 -3.923 1.117 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.237 -4.005 0.173 1.00 0.56 C ATOM 0 H VAL A 5 1.555 -7.110 1.192 1.00 0.35 H new ATOM 0 HA VAL A 5 0.645 -4.834 2.843 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.155 -5.612 0.025 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.391 -3.392 0.221 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.899 -4.511 1.508 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.748 -3.203 1.870 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.891 -3.527 -0.744 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.533 -3.240 0.891 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.092 -4.643 -0.051 1.00 0.56 H new ATOM 92 N LYS A 6 -1.149 -6.316 3.575 1.00 0.36 N ATOM 93 CA LYS A 6 -2.265 -7.094 4.015 1.00 0.39 C ATOM 94 C LYS A 6 -3.549 -6.387 3.746 1.00 0.46 C ATOM 95 O LYS A 6 -3.655 -5.212 4.094 1.00 0.53 O ATOM 96 CB LYS A 6 -2.248 -7.337 5.534 1.00 0.54 C ATOM 97 CG LYS A 6 -1.117 -8.329 5.808 1.00 1.22 C ATOM 98 CD LYS A 6 -1.033 -8.561 7.318 1.00 1.37 C ATOM 99 CE LYS A 6 -0.217 -9.781 7.745 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.830 -11.053 7.299 1.00 2.09 N ATOM 0 H LYS A 6 -0.833 -5.612 4.242 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.188 -8.035 3.469 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -2.084 -6.404 6.073 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -3.204 -7.737 5.873 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -1.304 -9.270 5.290 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.171 -7.940 5.431 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.601 -7.674 7.782 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.045 -8.665 7.710 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.790 -9.703 7.336 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -0.120 -9.788 8.831 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -0.330 -11.852 7.738 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.831 -11.074 7.581 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.761 -11.128 6.264 1.00 2.09 H new ATOM 114 N THR A 7 -4.557 -7.131 3.256 1.00 0.58 N ATOM 115 CA THR A 7 -5.896 -6.690 3.019 1.00 0.78 C ATOM 116 C THR A 7 -6.651 -6.613 4.301 1.00 0.94 C ATOM 117 O THR A 7 -6.226 -6.915 5.415 1.00 0.99 O ATOM 118 CB THR A 7 -6.795 -7.379 2.037 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.151 -8.700 2.418 1.00 0.90 O ATOM 120 CG2 THR A 7 -6.017 -7.593 0.727 1.00 0.92 C ATOM 0 H THR A 7 -4.425 -8.112 3.008 1.00 0.58 H new ATOM 0 HA THR A 7 -5.672 -5.743 2.528 1.00 0.78 H new ATOM 0 HB THR A 7 -7.680 -6.748 1.963 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.738 -9.090 1.737 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.658 -8.094 0.001 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.703 -6.628 0.329 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.139 -8.209 0.922 1.00 0.92 H new ATOM 128 N LEU A 8 -7.882 -6.070 4.270 1.00 1.17 N ATOM 129 CA LEU A 8 -8.747 -6.033 5.407 1.00 1.39 C ATOM 130 C LEU A 8 -9.165 -7.381 5.883 1.00 1.44 C ATOM 131 O LEU A 8 -9.019 -7.711 7.059 1.00 1.60 O ATOM 132 CB LEU A 8 -9.959 -5.096 5.275 1.00 1.66 C ATOM 133 CG LEU A 8 -10.803 -4.818 6.531 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.103 -3.651 7.248 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.244 -4.342 6.281 1.00 2.43 C ATOM 0 H LEU A 8 -8.285 -5.647 3.434 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.112 -5.593 6.176 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.600 -4.139 4.896 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.620 -5.512 4.515 1.00 1.66 H new ATOM 0 HG LEU A 8 -10.874 -5.760 7.075 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.653 -3.399 8.155 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.086 -3.942 7.509 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.074 -2.784 6.589 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.744 -4.178 7.236 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -12.226 -3.410 5.715 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.785 -5.100 5.714 1.00 2.43 H new ATOM 147 N THR A 9 -9.677 -8.217 4.962 1.00 1.41 N ATOM 148 CA THR A 9 -10.026 -9.581 5.212 1.00 1.51 C ATOM 149 C THR A 9 -8.905 -10.463 5.641 1.00 1.37 C ATOM 150 O THR A 9 -9.144 -11.318 6.492 1.00 1.62 O ATOM 151 CB THR A 9 -10.959 -10.180 4.201 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.441 -10.137 2.879 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.284 -9.401 4.175 1.00 2.08 C ATOM 0 H THR A 9 -9.856 -7.929 4.000 1.00 1.41 H new ATOM 0 HA THR A 9 -10.631 -9.521 6.117 1.00 1.51 H new ATOM 0 HB THR A 9 -11.097 -11.218 4.504 1.00 1.65 H new ATOM 0 HG1 THR A 9 -11.086 -10.541 2.262 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.953 -9.845 3.438 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.750 -9.443 5.159 1.00 2.08 H new ATOM 0 HG23 THR A 9 -12.090 -8.362 3.910 1.00 2.08 H new ATOM 161 N GLY A 10 -7.701 -10.365 5.048 1.00 1.18 N ATOM 162 CA GLY A 10 -6.567 -11.113 5.492 1.00 1.22 C ATOM 163 C GLY A 10 -5.585 -11.532 4.452 1.00 0.99 C ATOM 164 O GLY A 10 -4.706 -12.363 4.670 1.00 1.31 O ATOM 0 H GLY A 10 -7.513 -9.758 4.250 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.039 -10.518 6.237 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.928 -12.009 5.997 1.00 1.22 H new ATOM 168 N LYS A 11 -5.714 -11.015 3.217 1.00 0.73 N ATOM 169 CA LYS A 11 -4.879 -11.468 2.147 1.00 0.60 C ATOM 170 C LYS A 11 -3.554 -10.791 2.079 1.00 0.51 C ATOM 171 O LYS A 11 -3.520 -9.571 1.922 1.00 0.63 O ATOM 172 CB LYS A 11 -5.668 -11.404 0.829 1.00 0.75 C ATOM 173 CG LYS A 11 -4.955 -11.888 -0.435 1.00 0.87 C ATOM 174 CD LYS A 11 -5.792 -11.760 -1.710 1.00 1.04 C ATOM 175 CE LYS A 11 -5.187 -12.416 -2.952 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.051 -12.306 -4.149 1.00 1.40 N ATOM 0 H LYS A 11 -6.387 -10.293 2.961 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.614 -12.507 2.345 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.578 -11.992 0.950 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.976 -10.371 0.669 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.033 -11.320 -0.560 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.671 -12.932 -0.302 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.773 -12.199 -1.528 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.950 -10.702 -1.918 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.222 -11.956 -3.165 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.999 -13.469 -2.743 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.462 -12.127 -4.987 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.578 -13.193 -4.279 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.721 -11.520 -4.023 1.00 1.40 H new ATOM 190 N THR A 12 -2.402 -11.473 2.213 1.00 0.49 N ATOM 191 CA THR A 12 -1.124 -10.837 2.139 1.00 0.48 C ATOM 192 C THR A 12 -0.613 -10.913 0.741 1.00 0.52 C ATOM 193 O THR A 12 -0.419 -12.018 0.238 1.00 0.72 O ATOM 194 CB THR A 12 -0.086 -11.352 3.092 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.665 -11.433 4.387 1.00 0.77 O ATOM 196 CG2 THR A 12 1.086 -10.365 3.224 1.00 0.78 C ATOM 0 H THR A 12 -2.357 -12.479 2.375 1.00 0.49 H new ATOM 0 HA THR A 12 -1.297 -9.806 2.447 1.00 0.48 H new ATOM 0 HB THR A 12 0.264 -12.314 2.717 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.425 -12.289 4.800 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.822 -10.765 3.921 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.551 -10.220 2.249 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.717 -9.409 3.596 1.00 0.78 H new ATOM 204 N ILE A 13 -0.245 -9.743 0.189 1.00 0.48 N ATOM 205 CA ILE A 13 0.241 -9.529 -1.138 1.00 0.55 C ATOM 206 C ILE A 13 1.638 -9.011 -1.174 1.00 0.51 C ATOM 207 O ILE A 13 1.862 -7.966 -0.566 1.00 0.56 O ATOM 208 CB ILE A 13 -0.686 -8.640 -1.913 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.128 -9.099 -1.639 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.332 -8.776 -3.403 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.227 -8.582 -2.567 1.00 1.55 C ATOM 0 H ILE A 13 -0.293 -8.873 0.719 1.00 0.48 H new ATOM 0 HA ILE A 13 0.267 -10.507 -1.618 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.591 -7.594 -1.620 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.145 -10.188 -1.673 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.385 -8.808 -0.620 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.991 -8.139 -3.993 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.703 -8.472 -3.560 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.456 -9.813 -3.713 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.189 -8.988 -2.253 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -3.260 -7.493 -2.521 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.017 -8.895 -3.590 1.00 1.55 H new ATOM 223 N THR A 14 2.576 -9.844 -1.661 1.00 0.55 N ATOM 224 CA THR A 14 3.962 -9.549 -1.846 1.00 0.54 C ATOM 225 C THR A 14 4.096 -8.800 -3.127 1.00 0.55 C ATOM 226 O THR A 14 3.802 -9.341 -4.192 1.00 0.72 O ATOM 227 CB THR A 14 4.782 -10.804 -1.834 1.00 0.67 C ATOM 228 OG1 THR A 14 4.467 -11.515 -0.647 1.00 1.08 O ATOM 229 CG2 THR A 14 6.247 -10.336 -1.797 1.00 1.03 C ATOM 0 H THR A 14 2.345 -10.796 -1.946 1.00 0.55 H new ATOM 0 HA THR A 14 4.339 -8.936 -1.027 1.00 0.54 H new ATOM 0 HB THR A 14 4.597 -11.449 -2.693 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.770 -11.003 0.131 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.906 -11.204 -1.787 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.458 -9.731 -2.679 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.416 -9.741 -0.900 1.00 1.03 H new ATOM 237 N LEU A 15 4.646 -7.575 -3.062 1.00 0.50 N ATOM 238 CA LEU A 15 4.843 -6.711 -4.185 1.00 0.55 C ATOM 239 C LEU A 15 6.306 -6.444 -4.076 1.00 0.52 C ATOM 240 O LEU A 15 6.894 -6.364 -2.999 1.00 0.58 O ATOM 241 CB LEU A 15 3.918 -5.514 -3.914 1.00 0.69 C ATOM 242 CG LEU A 15 2.387 -5.615 -4.031 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.716 -4.271 -3.699 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.011 -6.179 -5.411 1.00 1.55 C ATOM 0 H LEU A 15 4.969 -7.167 -2.185 1.00 0.50 H new ATOM 0 HA LEU A 15 4.608 -7.056 -5.192 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.133 -5.176 -2.900 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.231 -4.717 -4.589 1.00 0.69 H new ATOM 0 HG LEU A 15 2.002 -6.316 -3.290 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.635 -4.372 -3.790 1.00 1.38 H new ATOM 0 HD12 LEU A 15 1.969 -3.980 -2.679 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.069 -3.507 -4.392 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.926 -6.250 -5.492 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.391 -5.518 -6.190 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.449 -7.170 -5.531 1.00 1.55 H new ATOM 256 N GLU A 16 7.014 -6.267 -5.206 1.00 0.59 N ATOM 257 CA GLU A 16 8.365 -5.806 -5.274 1.00 0.63 C ATOM 258 C GLU A 16 8.357 -4.399 -5.765 1.00 0.65 C ATOM 259 O GLU A 16 7.771 -4.058 -6.792 1.00 0.81 O ATOM 260 CB GLU A 16 9.144 -6.802 -6.151 1.00 0.76 C ATOM 261 CG GLU A 16 10.662 -6.694 -5.992 1.00 1.41 C ATOM 262 CD GLU A 16 11.413 -5.688 -6.854 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.039 -5.436 -8.031 1.00 1.92 O ATOM 264 OE2 GLU A 16 12.462 -5.205 -6.351 1.00 1.95 O ATOM 0 H GLU A 16 6.618 -6.458 -6.127 1.00 0.59 H new ATOM 0 HA GLU A 16 8.869 -5.777 -4.308 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.831 -7.816 -5.902 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.883 -6.636 -7.196 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.870 -6.457 -4.949 1.00 1.41 H new ATOM 0 HG3 GLU A 16 11.087 -7.679 -6.186 1.00 1.41 H new ATOM 271 N VAL A 17 8.942 -3.499 -4.954 1.00 0.61 N ATOM 272 CA VAL A 17 8.964 -2.076 -5.093 1.00 0.63 C ATOM 273 C VAL A 17 10.382 -1.641 -4.958 1.00 0.65 C ATOM 274 O VAL A 17 11.259 -2.195 -4.297 1.00 0.76 O ATOM 275 CB VAL A 17 8.220 -1.396 -3.983 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.715 -1.688 -4.106 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.714 -1.773 -2.575 1.00 0.92 C ATOM 0 H VAL A 17 9.448 -3.800 -4.121 1.00 0.61 H new ATOM 0 HA VAL A 17 8.510 -1.819 -6.050 1.00 0.63 H new ATOM 0 HB VAL A 17 8.414 -0.329 -4.097 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.181 -1.191 -3.296 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.349 -1.317 -5.064 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.547 -2.763 -4.045 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.126 -1.240 -1.828 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.603 -2.847 -2.426 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.764 -1.500 -2.473 1.00 0.92 H new ATOM 287 N GLU A 18 10.771 -0.514 -5.583 1.00 0.68 N ATOM 288 CA GLU A 18 11.904 0.227 -5.126 1.00 0.74 C ATOM 289 C GLU A 18 11.374 1.278 -4.212 1.00 0.71 C ATOM 290 O GLU A 18 10.260 1.732 -4.467 1.00 0.74 O ATOM 291 CB GLU A 18 12.710 1.002 -6.183 1.00 0.88 C ATOM 292 CG GLU A 18 13.350 -0.040 -7.103 1.00 1.16 C ATOM 293 CD GLU A 18 14.676 -0.485 -6.503 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.414 0.452 -6.099 1.00 2.35 O ATOM 295 OE2 GLU A 18 14.958 -1.708 -6.386 1.00 2.33 O ATOM 0 H GLU A 18 10.304 -0.119 -6.399 1.00 0.68 H new ATOM 0 HA GLU A 18 12.578 -0.517 -4.702 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.062 1.671 -6.749 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.473 1.621 -5.710 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.685 -0.895 -7.222 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.509 0.381 -8.096 1.00 1.16 H new ATOM 302 N PRO A 19 12.012 1.803 -3.208 1.00 0.74 N ATOM 303 CA PRO A 19 11.389 2.731 -2.311 1.00 0.74 C ATOM 304 C PRO A 19 11.247 4.103 -2.878 1.00 0.70 C ATOM 305 O PRO A 19 10.469 4.878 -2.325 1.00 0.74 O ATOM 306 CB PRO A 19 12.284 2.776 -1.074 1.00 0.86 C ATOM 307 CG PRO A 19 13.662 2.329 -1.586 1.00 0.95 C ATOM 308 CD PRO A 19 13.324 1.378 -2.745 1.00 0.82 C ATOM 0 HA PRO A 19 10.373 2.400 -2.096 1.00 0.74 H new ATOM 0 HB2 PRO A 19 12.324 3.779 -0.648 1.00 0.86 H new ATOM 0 HB3 PRO A 19 11.916 2.112 -0.292 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.259 3.176 -1.923 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.235 1.825 -0.808 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.065 1.447 -3.541 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.308 0.340 -2.413 1.00 0.82 H new ATOM 316 N SER A 20 11.839 4.304 -4.068 1.00 0.70 N ATOM 317 CA SER A 20 11.836 5.562 -4.749 1.00 0.74 C ATOM 318 C SER A 20 10.625 5.730 -5.602 1.00 0.71 C ATOM 319 O SER A 20 10.509 6.801 -6.196 1.00 0.80 O ATOM 320 CB SER A 20 13.094 5.810 -5.598 1.00 0.89 C ATOM 321 OG SER A 20 13.601 4.680 -6.290 1.00 1.45 O ATOM 0 H SER A 20 12.335 3.569 -4.572 1.00 0.70 H new ATOM 0 HA SER A 20 11.826 6.306 -3.952 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.871 6.589 -6.327 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.878 6.197 -4.948 1.00 0.89 H new ATOM 0 HG SER A 20 14.397 4.939 -6.800 1.00 1.45 H new ATOM 327 N ASP A 21 9.745 4.718 -5.690 1.00 0.70 N ATOM 328 CA ASP A 21 8.449 4.689 -6.294 1.00 0.73 C ATOM 329 C ASP A 21 7.474 5.382 -5.404 1.00 0.64 C ATOM 330 O ASP A 21 7.615 5.454 -4.185 1.00 0.66 O ATOM 331 CB ASP A 21 8.022 3.224 -6.485 1.00 0.87 C ATOM 332 CG ASP A 21 8.985 2.538 -7.443 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.649 3.189 -8.293 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.138 1.292 -7.336 1.00 1.50 O ATOM 0 H ASP A 21 9.974 3.810 -5.287 1.00 0.70 H new ATOM 0 HA ASP A 21 8.476 5.194 -7.260 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.016 2.707 -5.525 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.006 3.178 -6.878 1.00 0.87 H new ATOM 339 N THR A 22 6.353 5.886 -5.949 1.00 0.63 N ATOM 340 CA THR A 22 5.333 6.522 -5.175 1.00 0.58 C ATOM 341 C THR A 22 4.374 5.534 -4.605 1.00 0.53 C ATOM 342 O THR A 22 4.263 4.384 -5.028 1.00 0.58 O ATOM 343 CB THR A 22 4.523 7.509 -5.963 1.00 0.63 C ATOM 344 OG1 THR A 22 4.262 6.954 -7.244 1.00 0.70 O ATOM 345 CG2 THR A 22 5.432 8.724 -6.208 1.00 0.75 C ATOM 0 H THR A 22 6.151 5.851 -6.948 1.00 0.63 H new ATOM 0 HA THR A 22 5.876 7.042 -4.385 1.00 0.58 H new ATOM 0 HB THR A 22 3.600 7.760 -5.441 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.731 7.586 -7.772 1.00 0.70 H new ATOM 0 HG21 THR A 22 4.888 9.476 -6.780 1.00 0.75 H new ATOM 0 HG22 THR A 22 5.739 9.148 -5.252 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.315 8.411 -6.766 1.00 0.75 H new ATOM 353 N ILE A 23 3.561 6.013 -3.646 1.00 0.51 N ATOM 354 CA ILE A 23 2.490 5.309 -3.011 1.00 0.48 C ATOM 355 C ILE A 23 1.451 4.969 -4.025 1.00 0.48 C ATOM 356 O ILE A 23 1.079 3.801 -4.128 1.00 0.51 O ATOM 357 CB ILE A 23 1.794 6.084 -1.934 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.746 6.415 -0.772 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.458 5.467 -1.485 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.227 5.314 0.172 1.00 0.73 C ATOM 0 H ILE A 23 3.661 6.963 -3.289 1.00 0.51 H new ATOM 0 HA ILE A 23 2.953 4.433 -2.557 1.00 0.48 H new ATOM 0 HB ILE A 23 1.503 7.036 -2.379 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.633 6.879 -1.204 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.256 7.173 -0.160 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.016 6.085 -0.704 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.222 5.415 -2.335 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.633 4.463 -1.098 1.00 0.61 H new ATOM 0 HD11 ILE A 23 3.889 5.743 0.924 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.369 4.855 0.663 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.767 4.557 -0.397 1.00 0.73 H new ATOM 372 N GLU A 24 1.098 5.893 -4.937 1.00 0.50 N ATOM 373 CA GLU A 24 0.367 5.672 -6.146 1.00 0.53 C ATOM 374 C GLU A 24 0.744 4.540 -7.038 1.00 0.50 C ATOM 375 O GLU A 24 -0.078 3.714 -7.432 1.00 0.55 O ATOM 376 CB GLU A 24 0.248 6.972 -6.958 1.00 0.64 C ATOM 377 CG GLU A 24 -0.631 7.028 -8.210 1.00 0.95 C ATOM 378 CD GLU A 24 -0.620 8.374 -8.921 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.493 8.932 -9.120 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.665 8.915 -9.370 1.00 1.62 O ATOM 0 H GLU A 24 1.345 6.875 -4.817 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.593 5.336 -5.753 1.00 0.53 H new ATOM 0 HB2 GLU A 24 -0.111 7.744 -6.278 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.256 7.256 -7.260 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.300 6.259 -8.907 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.656 6.785 -7.931 1.00 0.95 H new ATOM 387 N ASN A 25 2.055 4.358 -7.273 1.00 0.51 N ATOM 388 CA ASN A 25 2.617 3.255 -7.990 1.00 0.52 C ATOM 389 C ASN A 25 2.490 1.929 -7.321 1.00 0.47 C ATOM 390 O ASN A 25 2.291 0.893 -7.951 1.00 0.53 O ATOM 391 CB ASN A 25 4.087 3.567 -8.315 1.00 0.64 C ATOM 392 CG ASN A 25 4.542 2.928 -9.620 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.479 1.726 -9.873 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.124 3.794 -10.493 1.00 1.57 N ATOM 0 H ASN A 25 2.762 5.016 -6.945 1.00 0.51 H new ATOM 0 HA ASN A 25 2.027 3.151 -8.901 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.221 4.647 -8.376 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.719 3.213 -7.501 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.515 3.449 -11.370 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.170 4.788 -10.271 1.00 1.57 H new ATOM 401 N VAL A 26 2.531 1.909 -5.977 1.00 0.45 N ATOM 402 CA VAL A 26 2.207 0.736 -5.226 1.00 0.44 C ATOM 403 C VAL A 26 0.783 0.336 -5.404 1.00 0.40 C ATOM 404 O VAL A 26 0.343 -0.808 -5.494 1.00 0.44 O ATOM 405 CB VAL A 26 2.563 0.816 -3.770 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.191 -0.471 -3.013 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.051 1.153 -3.582 1.00 0.62 C ATOM 0 H VAL A 26 2.791 2.713 -5.406 1.00 0.45 H new ATOM 0 HA VAL A 26 2.842 -0.044 -5.646 1.00 0.44 H new ATOM 0 HB VAL A 26 1.973 1.625 -3.341 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.467 -0.368 -1.963 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.117 -0.642 -3.091 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.725 -1.316 -3.447 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.281 1.205 -2.518 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.661 0.379 -4.048 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.268 2.115 -4.047 1.00 0.62 H new ATOM 417 N LYS A 27 -0.088 1.361 -5.454 1.00 0.40 N ATOM 418 CA LYS A 27 -1.476 1.182 -5.747 1.00 0.41 C ATOM 419 C LYS A 27 -1.772 0.554 -7.066 1.00 0.38 C ATOM 420 O LYS A 27 -2.555 -0.379 -7.232 1.00 0.42 O ATOM 421 CB LYS A 27 -2.283 2.460 -5.465 1.00 0.51 C ATOM 422 CG LYS A 27 -2.117 2.892 -4.008 1.00 0.76 C ATOM 423 CD LYS A 27 -3.093 3.845 -3.314 1.00 0.82 C ATOM 424 CE LYS A 27 -3.030 5.260 -3.895 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.300 5.944 -3.569 1.00 1.11 N ATOM 0 H LYS A 27 0.177 2.332 -5.288 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.826 0.425 -5.045 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.951 3.260 -6.127 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.337 2.286 -5.680 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.097 1.979 -3.413 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.129 3.346 -3.928 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.107 3.458 -3.412 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.867 3.881 -2.248 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.185 5.806 -3.477 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.883 5.223 -4.974 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.203 6.963 -3.753 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -5.064 5.557 -4.159 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.527 5.794 -2.565 1.00 1.11 H new ATOM 439 N ALA A 28 -1.065 1.008 -8.116 1.00 0.39 N ATOM 440 CA ALA A 28 -1.081 0.481 -9.446 1.00 0.39 C ATOM 441 C ALA A 28 -0.733 -0.968 -9.461 1.00 0.36 C ATOM 442 O ALA A 28 -1.365 -1.728 -10.193 1.00 0.42 O ATOM 443 CB ALA A 28 -0.157 1.346 -10.318 1.00 0.51 C ATOM 0 H ALA A 28 -0.434 1.805 -8.027 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.086 0.530 -9.865 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.154 0.961 -11.338 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.516 2.375 -10.319 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.856 1.316 -9.916 1.00 0.51 H new ATOM 449 N LYS A 29 0.138 -1.460 -8.563 1.00 0.39 N ATOM 450 CA LYS A 29 0.337 -2.875 -8.535 1.00 0.43 C ATOM 451 C LYS A 29 -0.749 -3.659 -7.882 1.00 0.44 C ATOM 452 O LYS A 29 -1.086 -4.754 -8.331 1.00 0.54 O ATOM 453 CB LYS A 29 1.619 -3.105 -7.716 1.00 0.54 C ATOM 454 CG LYS A 29 2.824 -2.519 -8.453 1.00 0.65 C ATOM 455 CD LYS A 29 4.051 -2.356 -7.553 1.00 1.08 C ATOM 456 CE LYS A 29 5.303 -2.177 -8.416 1.00 1.24 C ATOM 457 NZ LYS A 29 5.173 -0.988 -9.289 1.00 1.44 N ATOM 0 H LYS A 29 0.678 -0.915 -7.891 1.00 0.39 H new ATOM 0 HA LYS A 29 0.375 -3.217 -9.569 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.522 -2.640 -6.735 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.768 -4.172 -7.550 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.079 -3.165 -9.293 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.553 -1.548 -8.868 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.922 -1.494 -6.899 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.162 -3.230 -6.911 1.00 1.08 H new ATOM 0 HE2 LYS A 29 6.179 -2.070 -7.776 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.460 -3.067 -9.026 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.109 -0.725 -9.658 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 4.537 -1.207 -10.082 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.782 -0.196 -8.741 1.00 1.44 H new ATOM 471 N ILE A 30 -1.503 -3.063 -6.941 1.00 0.41 N ATOM 472 CA ILE A 30 -2.690 -3.701 -6.464 1.00 0.44 C ATOM 473 C ILE A 30 -3.811 -3.735 -7.444 1.00 0.45 C ATOM 474 O ILE A 30 -4.528 -4.723 -7.589 1.00 0.56 O ATOM 475 CB ILE A 30 -3.056 -3.060 -5.158 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.902 -3.143 -4.146 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.324 -3.667 -4.533 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.262 -2.541 -2.788 1.00 1.32 C ATOM 0 H ILE A 30 -1.297 -2.158 -6.518 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.483 -4.760 -6.313 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.260 -2.015 -5.390 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.617 -4.186 -4.012 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -1.033 -2.624 -4.550 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.541 -3.165 -3.590 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.164 -3.537 -5.215 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.166 -4.730 -4.350 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.410 -2.628 -2.114 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.520 -1.489 -2.913 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -3.113 -3.076 -2.367 1.00 1.32 H new ATOM 490 N GLN A 31 -3.842 -2.736 -8.346 1.00 0.41 N ATOM 491 CA GLN A 31 -4.767 -2.490 -9.408 1.00 0.48 C ATOM 492 C GLN A 31 -4.543 -3.516 -10.464 1.00 0.52 C ATOM 493 O GLN A 31 -5.536 -3.984 -11.020 1.00 0.66 O ATOM 494 CB GLN A 31 -4.730 -1.127 -10.118 1.00 0.52 C ATOM 495 CG GLN A 31 -5.810 -0.852 -11.168 1.00 0.70 C ATOM 496 CD GLN A 31 -5.602 0.416 -11.983 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.604 1.106 -11.777 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.572 0.880 -12.815 1.00 1.43 N ATOM 0 H GLN A 31 -3.124 -2.012 -8.323 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.733 -2.520 -8.904 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.793 -0.349 -9.357 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.758 -1.024 -10.599 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.858 -1.701 -11.850 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.776 -0.790 -10.667 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.403 0.317 -12.993 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.468 1.791 -13.261 1.00 1.43 H new ATOM 507 N ASP A 32 -3.323 -4.017 -10.728 1.00 0.50 N ATOM 508 CA ASP A 32 -2.860 -5.045 -11.609 1.00 0.60 C ATOM 509 C ASP A 32 -3.173 -6.410 -11.101 1.00 0.65 C ATOM 510 O ASP A 32 -3.416 -7.335 -11.874 1.00 0.81 O ATOM 511 CB ASP A 32 -1.346 -4.803 -11.731 1.00 0.67 C ATOM 512 CG ASP A 32 -0.876 -5.702 -12.866 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.217 -5.421 -14.045 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.104 -6.645 -12.546 1.00 1.55 O ATOM 0 H ASP A 32 -2.525 -3.624 -10.229 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.358 -5.000 -12.578 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.133 -3.756 -11.947 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.834 -5.047 -10.800 1.00 0.67 H new ATOM 519 N LYS A 33 -3.135 -6.555 -9.764 1.00 0.62 N ATOM 520 CA LYS A 33 -3.221 -7.803 -9.071 1.00 0.73 C ATOM 521 C LYS A 33 -4.645 -8.132 -8.784 1.00 0.69 C ATOM 522 O LYS A 33 -5.294 -9.096 -9.185 1.00 0.83 O ATOM 523 CB LYS A 33 -2.479 -7.706 -7.727 1.00 0.85 C ATOM 524 CG LYS A 33 -0.964 -7.922 -7.727 1.00 1.31 C ATOM 525 CD LYS A 33 -0.550 -9.386 -7.565 1.00 1.71 C ATOM 526 CE LYS A 33 0.976 -9.497 -7.571 1.00 2.26 C ATOM 527 NZ LYS A 33 1.581 -9.157 -8.878 1.00 2.62 N ATOM 0 H LYS A 33 -3.039 -5.759 -9.134 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.775 -8.574 -9.699 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.676 -6.720 -7.307 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.921 -8.435 -7.048 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.552 -7.538 -8.660 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.523 -7.338 -6.919 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.949 -9.785 -6.633 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.970 -9.984 -8.374 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.385 -8.837 -6.806 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.261 -10.514 -7.300 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.585 -9.427 -8.876 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.085 -9.671 -9.634 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.498 -8.134 -9.043 1.00 2.62 H new ATOM 541 N GLU A 34 -5.225 -7.260 -7.939 1.00 0.63 N ATOM 542 CA GLU A 34 -6.519 -7.510 -7.384 1.00 0.67 C ATOM 543 C GLU A 34 -7.631 -6.894 -8.161 1.00 0.69 C ATOM 544 O GLU A 34 -8.590 -7.600 -8.472 1.00 0.95 O ATOM 545 CB GLU A 34 -6.578 -7.008 -5.932 1.00 0.73 C ATOM 546 CG GLU A 34 -5.796 -7.845 -4.918 1.00 0.83 C ATOM 547 CD GLU A 34 -6.042 -9.345 -4.975 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.055 -9.867 -4.437 1.00 1.48 O ATOM 549 OE2 GLU A 34 -5.228 -10.021 -5.658 1.00 1.37 O ATOM 0 H GLU A 34 -4.798 -6.383 -7.641 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.661 -8.590 -7.425 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.200 -5.986 -5.903 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.622 -6.971 -5.620 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.732 -7.664 -5.068 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -6.042 -7.492 -3.916 1.00 0.83 H new ATOM 556 N GLY A 35 -7.513 -5.646 -8.650 1.00 0.63 N ATOM 557 CA GLY A 35 -8.443 -4.947 -9.482 1.00 0.68 C ATOM 558 C GLY A 35 -9.165 -3.741 -8.990 1.00 0.76 C ATOM 559 O GLY A 35 -10.048 -3.165 -9.624 1.00 1.12 O ATOM 0 H GLY A 35 -6.692 -5.077 -8.443 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.904 -4.650 -10.382 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.201 -5.668 -9.788 1.00 0.68 H new ATOM 563 N ILE A 36 -8.752 -3.344 -7.773 1.00 0.70 N ATOM 564 CA ILE A 36 -9.233 -2.259 -6.974 1.00 0.76 C ATOM 565 C ILE A 36 -8.748 -0.959 -7.516 1.00 0.71 C ATOM 566 O ILE A 36 -7.544 -0.819 -7.722 1.00 0.73 O ATOM 567 CB ILE A 36 -8.787 -2.388 -5.548 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.834 -3.858 -5.097 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.663 -1.469 -4.680 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.429 -4.169 -3.658 1.00 1.16 C ATOM 0 H ILE A 36 -7.997 -3.840 -7.299 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.322 -2.291 -7.006 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.749 -2.073 -5.440 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.850 -4.223 -5.246 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.188 -4.434 -5.760 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.353 -1.549 -3.638 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.550 -0.437 -5.014 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.707 -1.768 -4.772 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.510 -5.241 -3.481 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.400 -3.851 -3.493 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.088 -3.637 -2.972 1.00 1.16 H new ATOM 582 N PRO A 37 -9.480 0.086 -7.770 1.00 0.75 N ATOM 583 CA PRO A 37 -8.914 1.270 -8.347 1.00 0.79 C ATOM 584 C PRO A 37 -8.165 2.077 -7.343 1.00 0.75 C ATOM 585 O PRO A 37 -8.477 2.022 -6.154 1.00 0.75 O ATOM 586 CB PRO A 37 -10.141 1.913 -8.989 1.00 0.95 C ATOM 587 CG PRO A 37 -11.201 1.656 -7.907 1.00 1.02 C ATOM 588 CD PRO A 37 -10.903 0.207 -7.493 1.00 0.85 C ATOM 0 HA PRO A 37 -8.129 1.116 -9.087 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.997 2.976 -9.182 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.401 1.449 -9.940 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.103 2.347 -7.069 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -12.213 1.768 -8.295 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.128 0.031 -6.441 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.491 -0.508 -8.068 1.00 0.85 H new ATOM 596 N PRO A 38 -7.060 2.679 -7.668 1.00 0.81 N ATOM 597 CA PRO A 38 -6.226 3.346 -6.711 1.00 0.85 C ATOM 598 C PRO A 38 -6.810 4.451 -5.898 1.00 0.89 C ATOM 599 O PRO A 38 -6.328 4.753 -4.808 1.00 0.99 O ATOM 600 CB PRO A 38 -5.043 3.783 -7.570 1.00 1.01 C ATOM 601 CG PRO A 38 -4.862 2.666 -8.610 1.00 1.25 C ATOM 602 CD PRO A 38 -6.339 2.344 -8.887 1.00 0.98 C ATOM 0 HA PRO A 38 -5.988 2.671 -5.889 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.239 4.741 -8.052 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.144 3.908 -6.967 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.332 3.003 -9.501 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.312 1.811 -8.216 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.712 2.922 -9.732 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.468 1.291 -9.139 1.00 0.98 H new ATOM 610 N ASP A 39 -7.953 5.004 -6.340 1.00 0.96 N ATOM 611 CA ASP A 39 -8.735 5.944 -5.596 1.00 1.11 C ATOM 612 C ASP A 39 -9.599 5.344 -4.541 1.00 1.00 C ATOM 613 O ASP A 39 -10.027 6.030 -3.613 1.00 1.14 O ATOM 614 CB ASP A 39 -9.620 6.729 -6.579 1.00 1.39 C ATOM 615 CG ASP A 39 -10.485 5.936 -7.547 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.854 5.167 -8.320 1.00 2.25 O ATOM 617 OD2 ASP A 39 -11.718 6.175 -7.655 1.00 2.23 O ATOM 0 H ASP A 39 -8.350 4.788 -7.254 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.026 6.584 -5.071 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.277 7.375 -5.996 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -8.972 7.380 -7.166 1.00 1.39 H new ATOM 622 N GLN A 40 -9.971 4.055 -4.634 1.00 0.87 N ATOM 623 CA GLN A 40 -10.742 3.394 -3.627 1.00 0.84 C ATOM 624 C GLN A 40 -9.801 2.817 -2.628 1.00 0.67 C ATOM 625 O GLN A 40 -10.273 2.364 -1.586 1.00 0.80 O ATOM 626 CB GLN A 40 -11.746 2.364 -4.171 1.00 0.95 C ATOM 627 CG GLN A 40 -12.886 2.299 -3.152 1.00 1.32 C ATOM 628 CD GLN A 40 -14.122 1.569 -3.656 1.00 1.48 C ATOM 629 OE1 GLN A 40 -14.568 0.656 -2.961 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.644 1.792 -4.892 1.00 2.02 N ATOM 0 H GLN A 40 -9.731 3.459 -5.426 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.385 4.132 -3.147 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -12.117 2.662 -5.152 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.276 1.388 -4.292 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.526 1.804 -2.250 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.166 3.314 -2.869 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.278 2.547 -5.472 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.402 1.204 -5.239 1.00 2.02 H new ATOM 639 N GLN A 41 -8.485 2.717 -2.888 1.00 0.56 N ATOM 640 CA GLN A 41 -7.565 2.064 -2.009 1.00 0.51 C ATOM 641 C GLN A 41 -6.856 3.054 -1.151 1.00 0.49 C ATOM 642 O GLN A 41 -6.532 4.131 -1.647 1.00 0.65 O ATOM 643 CB GLN A 41 -6.348 1.487 -2.750 1.00 0.67 C ATOM 644 CG GLN A 41 -6.581 0.423 -3.825 1.00 0.69 C ATOM 645 CD GLN A 41 -5.348 0.178 -4.684 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.287 0.464 -4.131 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.322 -0.372 -5.928 1.00 0.61 N ATOM 0 H GLN A 41 -8.050 3.099 -3.728 1.00 0.56 H new ATOM 0 HA GLN A 41 -8.182 1.327 -1.495 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.820 2.319 -3.217 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.677 1.062 -2.004 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.878 -0.511 -3.348 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.408 0.732 -4.464 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.195 -0.614 -6.397 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.430 -0.543 -6.392 1.00 0.61 H new ATOM 656 N ARG A 42 -6.572 2.709 0.118 1.00 0.47 N ATOM 657 CA ARG A 42 -5.742 3.499 0.974 1.00 0.55 C ATOM 658 C ARG A 42 -4.778 2.644 1.722 1.00 0.46 C ATOM 659 O ARG A 42 -5.142 1.618 2.295 1.00 0.52 O ATOM 660 CB ARG A 42 -6.629 4.304 1.939 1.00 0.73 C ATOM 661 CG ARG A 42 -5.981 4.889 3.195 1.00 1.04 C ATOM 662 CD ARG A 42 -6.984 5.588 4.114 1.00 1.28 C ATOM 663 NE ARG A 42 -7.399 6.788 3.333 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.565 7.486 3.459 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.603 7.011 4.208 1.00 2.34 N ATOM 666 NH2 ARG A 42 -8.679 8.725 2.897 1.00 2.78 N ATOM 0 H ARG A 42 -6.928 1.861 0.559 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.158 4.190 0.366 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.071 5.127 1.378 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.448 3.658 2.256 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.486 4.090 3.747 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -5.209 5.600 2.901 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -7.834 4.945 4.343 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.530 5.866 5.065 1.00 1.28 H new ATOM 0 HE ARG A 42 -6.741 7.123 2.629 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.517 6.116 4.689 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.464 7.552 4.287 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -7.894 9.127 2.385 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -9.549 9.249 2.990 1.00 2.78 H new ATOM 680 N LEU A 43 -3.486 2.995 1.849 1.00 0.46 N ATOM 681 CA LEU A 43 -2.523 2.334 2.672 1.00 0.42 C ATOM 682 C LEU A 43 -2.191 3.017 3.954 1.00 0.43 C ATOM 683 O LEU A 43 -2.098 4.242 4.021 1.00 0.55 O ATOM 684 CB LEU A 43 -1.212 2.098 1.904 1.00 0.55 C ATOM 685 CG LEU A 43 -1.407 1.236 0.645 1.00 0.65 C ATOM 686 CD1 LEU A 43 0.003 0.983 0.085 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.170 -0.089 0.814 1.00 1.12 C ATOM 0 H LEU A 43 -3.091 3.789 1.346 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.013 1.397 2.935 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.785 3.059 1.618 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.492 1.613 2.563 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.060 1.791 -0.028 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.067 0.373 -0.815 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.474 1.935 -0.158 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.603 0.462 0.831 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.236 -0.596 -0.149 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.642 -0.725 1.524 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.174 0.114 1.187 1.00 1.12 H new ATOM 699 N ILE A 44 -2.152 2.209 5.028 1.00 0.42 N ATOM 700 CA ILE A 44 -1.861 2.686 6.345 1.00 0.46 C ATOM 701 C ILE A 44 -0.620 2.014 6.823 1.00 0.42 C ATOM 702 O ILE A 44 -0.487 0.796 6.725 1.00 0.53 O ATOM 703 CB ILE A 44 -3.008 2.614 7.309 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.341 3.146 6.757 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.623 3.321 8.618 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.402 3.355 7.836 1.00 1.27 C ATOM 0 H ILE A 44 -2.326 1.205 4.981 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.687 3.761 6.290 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.192 1.556 7.495 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.163 4.091 6.245 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.723 2.447 6.013 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.456 3.269 9.319 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.752 2.831 9.053 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.387 4.365 8.412 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.317 3.731 7.379 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.608 2.407 8.332 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.039 4.076 8.568 1.00 1.27 H new ATOM 718 N PHE A 45 0.396 2.723 7.347 1.00 0.42 N ATOM 719 CA PHE A 45 1.611 2.228 7.915 1.00 0.46 C ATOM 720 C PHE A 45 2.090 2.841 9.185 1.00 0.68 C ATOM 721 O PHE A 45 2.335 4.047 9.199 1.00 1.50 O ATOM 722 CB PHE A 45 2.832 2.160 6.981 1.00 0.56 C ATOM 723 CG PHE A 45 4.110 1.633 7.536 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.257 0.341 7.980 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.237 2.416 7.444 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.465 -0.068 8.493 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.469 2.008 7.899 1.00 1.33 C ATOM 728 CZ PHE A 45 6.532 0.797 8.549 1.00 1.02 C ATOM 0 H PHE A 45 0.360 3.742 7.374 1.00 0.42 H new ATOM 0 HA PHE A 45 1.239 1.226 8.128 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.562 1.544 6.123 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.021 3.166 6.605 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.428 -0.349 7.926 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.151 3.394 6.995 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.577 -1.079 8.856 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.351 2.614 7.752 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.419 0.526 9.103 1.00 1.02 H new ATOM 738 N ALA A 46 2.307 2.078 10.272 1.00 0.81 N ATOM 739 CA ALA A 46 2.598 2.553 11.589 1.00 0.96 C ATOM 740 C ALA A 46 1.607 3.584 12.006 1.00 0.97 C ATOM 741 O ALA A 46 2.018 4.606 12.554 1.00 1.21 O ATOM 742 CB ALA A 46 4.047 3.010 11.827 1.00 1.20 C ATOM 0 H ALA A 46 2.277 1.059 10.226 1.00 0.81 H new ATOM 0 HA ALA A 46 2.500 1.680 12.235 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.157 3.350 12.857 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.726 2.177 11.646 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.287 3.828 11.147 1.00 1.20 H new ATOM 748 N GLY A 47 0.297 3.461 11.726 1.00 0.99 N ATOM 749 CA GLY A 47 -0.765 4.356 12.066 1.00 1.10 C ATOM 750 C GLY A 47 -0.893 5.545 11.177 1.00 1.03 C ATOM 751 O GLY A 47 -1.916 6.206 11.354 1.00 1.30 O ATOM 0 H GLY A 47 -0.050 2.653 11.210 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.705 3.804 12.048 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.617 4.700 13.090 1.00 1.10 H new ATOM 755 N LYS A 48 0.053 5.801 10.256 1.00 0.98 N ATOM 756 CA LYS A 48 -0.043 6.862 9.304 1.00 1.05 C ATOM 757 C LYS A 48 -0.813 6.426 8.105 1.00 0.84 C ATOM 758 O LYS A 48 -0.605 5.331 7.586 1.00 0.81 O ATOM 759 CB LYS A 48 1.327 7.341 8.798 1.00 1.42 C ATOM 760 CG LYS A 48 2.100 8.137 9.851 1.00 1.61 C ATOM 761 CD LYS A 48 3.448 8.589 9.285 1.00 1.87 C ATOM 762 CE LYS A 48 4.203 9.251 10.439 1.00 2.22 C ATOM 763 NZ LYS A 48 5.572 9.507 9.937 1.00 2.55 N ATOM 0 H LYS A 48 0.909 5.254 10.172 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.540 7.677 9.830 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.919 6.478 8.494 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.186 7.960 7.912 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.518 9.005 10.162 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.257 7.524 10.739 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.008 7.741 8.891 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.308 9.289 8.461 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.718 10.179 10.741 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.223 8.603 11.315 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.137 9.960 10.684 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 6.016 8.607 9.665 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.526 10.135 9.109 1.00 2.55 H new ATOM 777 N GLN A 49 -1.748 7.240 7.583 1.00 0.84 N ATOM 778 CA GLN A 49 -2.335 7.095 6.287 1.00 0.80 C ATOM 779 C GLN A 49 -1.444 7.751 5.289 1.00 0.72 C ATOM 780 O GLN A 49 -1.003 8.897 5.363 1.00 0.83 O ATOM 781 CB GLN A 49 -3.695 7.805 6.176 1.00 1.03 C ATOM 782 CG GLN A 49 -4.751 7.403 7.208 1.00 1.67 C ATOM 783 CD GLN A 49 -6.130 7.988 6.937 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.091 9.194 6.309 1.00 2.24 O flip ATOM 785 NE2 GLN A 49 -7.215 7.473 7.200 1.00 2.48 N flip ATOM 0 H GLN A 49 -2.114 8.043 8.094 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.467 6.027 6.112 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.529 8.879 6.256 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.099 7.618 5.181 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.826 6.316 7.232 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.419 7.722 8.196 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -7.250 6.569 7.671 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -8.081 7.950 6.947 1.00 2.48 H new ATOM 794 N LEU A 50 -0.979 6.944 4.318 1.00 0.69 N ATOM 795 CA LEU A 50 -0.012 7.345 3.343 1.00 0.66 C ATOM 796 C LEU A 50 -0.480 8.138 2.172 1.00 0.72 C ATOM 797 O LEU A 50 -1.078 7.569 1.259 1.00 0.90 O ATOM 798 CB LEU A 50 0.751 6.060 2.979 1.00 0.65 C ATOM 799 CG LEU A 50 1.229 5.134 4.111 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.815 3.867 3.464 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.212 5.803 5.086 1.00 0.74 C ATOM 0 H LEU A 50 -1.287 5.978 4.208 1.00 0.69 H new ATOM 0 HA LEU A 50 0.631 8.105 3.787 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.112 5.472 2.320 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.627 6.350 2.398 1.00 0.65 H new ATOM 0 HG LEU A 50 0.376 4.877 4.739 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.164 3.189 4.243 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.046 3.373 2.870 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.651 4.141 2.820 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.504 5.089 5.856 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.097 6.132 4.542 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.733 6.663 5.553 1.00 0.74 H new ATOM 813 N GLU A 51 -0.169 9.445 2.091 1.00 0.70 N ATOM 814 CA GLU A 51 -0.408 10.219 0.912 1.00 0.76 C ATOM 815 C GLU A 51 0.092 9.782 -0.421 1.00 0.77 C ATOM 816 O GLU A 51 1.283 9.558 -0.634 1.00 1.23 O ATOM 817 CB GLU A 51 -0.111 11.713 1.126 1.00 0.88 C ATOM 818 CG GLU A 51 -0.893 12.402 2.246 1.00 1.35 C ATOM 819 CD GLU A 51 -0.262 13.767 2.484 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.718 13.804 3.273 1.00 1.94 O ATOM 821 OE2 GLU A 51 -0.593 14.686 1.688 1.00 1.89 O ATOM 0 H GLU A 51 0.254 9.972 2.855 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.473 10.010 0.808 1.00 0.76 H new ATOM 0 HB2 GLU A 51 0.953 11.825 1.332 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.312 12.240 0.193 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.942 12.509 1.969 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.863 11.804 3.157 1.00 1.35 H new ATOM 828 N ASP A 52 -0.849 9.621 -1.368 1.00 0.66 N ATOM 829 CA ASP A 52 -0.764 9.115 -2.703 1.00 0.65 C ATOM 830 C ASP A 52 0.450 9.511 -3.469 1.00 0.60 C ATOM 831 O ASP A 52 1.229 8.728 -4.011 1.00 0.62 O ATOM 832 CB ASP A 52 -2.064 9.477 -3.441 1.00 0.81 C ATOM 833 CG ASP A 52 -3.328 9.372 -2.600 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.479 10.056 -1.553 1.00 1.44 O ATOM 835 OD2 ASP A 52 -4.222 8.571 -2.985 1.00 1.56 O ATOM 0 H ASP A 52 -1.811 9.888 -1.159 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.651 8.034 -2.626 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.979 10.496 -3.818 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -2.166 8.824 -4.308 1.00 0.81 H new ATOM 840 N GLY A 53 0.644 10.836 -3.605 1.00 0.68 N ATOM 841 CA GLY A 53 1.761 11.500 -4.201 1.00 0.73 C ATOM 842 C GLY A 53 2.951 11.716 -3.331 1.00 0.72 C ATOM 843 O GLY A 53 3.624 12.741 -3.418 1.00 0.97 O ATOM 0 H GLY A 53 -0.049 11.503 -3.264 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.075 10.924 -5.071 1.00 0.73 H new ATOM 0 HA3 GLY A 53 1.425 12.471 -4.566 1.00 0.73 H new ATOM 847 N ARG A 54 3.310 10.743 -2.475 1.00 0.64 N ATOM 848 CA ARG A 54 4.560 10.710 -1.781 1.00 0.63 C ATOM 849 C ARG A 54 5.219 9.433 -2.175 1.00 0.59 C ATOM 850 O ARG A 54 4.646 8.512 -2.754 1.00 0.62 O ATOM 851 CB ARG A 54 4.395 10.746 -0.251 1.00 0.69 C ATOM 852 CG ARG A 54 3.654 12.029 0.129 1.00 0.82 C ATOM 853 CD ARG A 54 3.874 12.480 1.574 1.00 1.18 C ATOM 854 NE ARG A 54 3.077 13.706 1.856 1.00 1.50 N ATOM 855 CZ ARG A 54 3.329 15.034 1.667 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.585 15.515 1.428 1.00 2.48 N ATOM 857 NH2 ARG A 54 2.361 15.948 1.966 1.00 2.49 N ATOM 0 H ARG A 54 2.707 9.949 -2.258 1.00 0.64 H new ATOM 0 HA ARG A 54 5.145 11.590 -2.046 1.00 0.63 H new ATOM 0 HB2 ARG A 54 3.839 9.873 0.090 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.370 10.714 0.236 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.970 12.829 -0.541 1.00 0.82 H new ATOM 0 HG3 ARG A 54 2.587 11.880 -0.034 1.00 0.82 H new ATOM 0 HD2 ARG A 54 3.585 11.683 2.260 1.00 1.18 H new ATOM 0 HD3 ARG A 54 4.932 12.678 1.744 1.00 1.18 H new ATOM 0 HE ARG A 54 2.165 13.516 2.271 1.00 1.50 H new ATOM 0 HH11 ARG A 54 5.377 14.874 1.385 1.00 2.48 H new ATOM 0 HH12 ARG A 54 4.731 16.515 1.292 1.00 2.48 H new ATOM 0 HH21 ARG A 54 1.459 15.636 2.327 1.00 2.49 H new ATOM 0 HH22 ARG A 54 2.539 16.943 1.828 1.00 2.49 H new ATOM 871 N THR A 55 6.488 9.255 -1.765 1.00 0.63 N ATOM 872 CA THR A 55 7.170 8.003 -1.857 1.00 0.61 C ATOM 873 C THR A 55 6.969 7.116 -0.676 1.00 0.59 C ATOM 874 O THR A 55 6.393 7.478 0.349 1.00 0.64 O ATOM 875 CB THR A 55 8.603 8.063 -2.294 1.00 0.68 C ATOM 876 OG1 THR A 55 9.342 8.797 -1.329 1.00 0.75 O ATOM 877 CG2 THR A 55 8.696 8.854 -3.610 1.00 0.76 C ATOM 0 H THR A 55 7.053 10.001 -1.359 1.00 0.63 H new ATOM 0 HA THR A 55 6.661 7.527 -2.695 1.00 0.61 H new ATOM 0 HB THR A 55 8.986 7.049 -2.412 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.015 9.721 -1.300 1.00 0.75 H new ATOM 0 HG21 THR A 55 9.736 8.901 -3.933 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.100 8.357 -4.376 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.318 9.864 -3.455 1.00 0.76 H new ATOM 885 N LEU A 56 7.528 5.894 -0.730 1.00 0.58 N ATOM 886 CA LEU A 56 7.713 4.995 0.367 1.00 0.59 C ATOM 887 C LEU A 56 8.924 5.396 1.137 1.00 0.64 C ATOM 888 O LEU A 56 9.000 5.225 2.353 1.00 0.70 O ATOM 889 CB LEU A 56 7.938 3.596 -0.231 1.00 0.60 C ATOM 890 CG LEU A 56 6.806 2.945 -1.044 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.413 1.758 -1.809 1.00 1.05 C ATOM 892 CD2 LEU A 56 5.638 2.511 -0.143 1.00 1.03 C ATOM 0 H LEU A 56 7.876 5.506 -1.607 1.00 0.58 H new ATOM 0 HA LEU A 56 6.849 5.007 1.032 1.00 0.59 H new ATOM 0 HB2 LEU A 56 8.817 3.650 -0.874 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.184 2.922 0.590 1.00 0.60 H new ATOM 0 HG LEU A 56 6.383 3.664 -1.746 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.637 1.270 -2.399 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.201 2.117 -2.471 1.00 1.05 H new ATOM 0 HD13 LEU A 56 7.832 1.044 -1.100 1.00 1.05 H new ATOM 0 HD21 LEU A 56 4.858 2.056 -0.753 1.00 1.03 H new ATOM 0 HD22 LEU A 56 5.994 1.788 0.591 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.233 3.382 0.373 1.00 1.03 H new ATOM 904 N SER A 57 9.862 6.073 0.451 1.00 0.68 N ATOM 905 CA SER A 57 11.154 6.351 0.998 1.00 0.75 C ATOM 906 C SER A 57 10.994 7.437 2.006 1.00 0.76 C ATOM 907 O SER A 57 11.638 7.435 3.054 1.00 0.84 O ATOM 908 CB SER A 57 12.128 6.878 -0.068 1.00 0.84 C ATOM 909 OG SER A 57 13.390 6.358 0.322 1.00 1.19 O ATOM 0 H SER A 57 9.723 6.432 -0.494 1.00 0.68 H new ATOM 0 HA SER A 57 11.551 5.427 1.419 1.00 0.75 H new ATOM 0 HB2 SER A 57 11.849 6.538 -1.065 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.138 7.968 -0.094 1.00 0.84 H new ATOM 0 HG SER A 57 14.075 6.650 -0.315 1.00 1.19 H new ATOM 915 N ASP A 58 10.140 8.429 1.704 1.00 0.75 N ATOM 916 CA ASP A 58 9.667 9.451 2.587 1.00 0.78 C ATOM 917 C ASP A 58 9.270 9.005 3.952 1.00 0.77 C ATOM 918 O ASP A 58 9.862 9.464 4.928 1.00 0.86 O ATOM 919 CB ASP A 58 8.476 10.143 1.902 1.00 0.83 C ATOM 920 CG ASP A 58 8.945 10.985 0.725 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.024 11.635 0.753 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.217 10.950 -0.303 1.00 1.86 O ATOM 0 H ASP A 58 9.749 8.524 0.767 1.00 0.75 H new ATOM 0 HA ASP A 58 10.510 10.120 2.760 1.00 0.78 H new ATOM 0 HB2 ASP A 58 7.763 9.394 1.558 1.00 0.83 H new ATOM 0 HB3 ASP A 58 7.953 10.774 2.621 1.00 0.83 H new ATOM 927 N TYR A 59 8.309 8.065 3.956 1.00 0.72 N ATOM 928 CA TYR A 59 7.746 7.505 5.146 1.00 0.73 C ATOM 929 C TYR A 59 8.567 6.578 5.974 1.00 0.76 C ATOM 930 O TYR A 59 8.225 6.124 7.065 1.00 0.89 O ATOM 931 CB TYR A 59 6.446 6.829 4.680 1.00 0.73 C ATOM 932 CG TYR A 59 5.388 7.832 4.374 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.896 8.685 5.335 1.00 0.74 C ATOM 934 CD2 TYR A 59 4.715 7.691 3.183 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.853 9.533 5.043 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.610 8.468 2.926 1.00 0.70 C ATOM 937 CZ TYR A 59 3.235 9.445 3.819 1.00 0.74 C ATOM 938 OH TYR A 59 2.226 10.376 3.495 1.00 0.86 O ATOM 0 H TYR A 59 7.909 7.680 3.100 1.00 0.72 H new ATOM 0 HA TYR A 59 7.625 8.325 5.854 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.645 6.227 3.793 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.091 6.149 5.454 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.331 8.689 6.324 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.053 6.972 2.452 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.523 10.261 5.769 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.037 8.311 2.024 1.00 0.70 H new ATOM 0 HH TYR A 59 2.262 11.128 4.122 1.00 0.86 H new ATOM 948 N ASN A 60 9.803 6.299 5.527 1.00 0.74 N ATOM 949 CA ASN A 60 10.762 5.331 5.962 1.00 0.79 C ATOM 950 C ASN A 60 10.284 3.928 5.814 1.00 0.75 C ATOM 951 O ASN A 60 10.371 3.196 6.799 1.00 0.86 O ATOM 952 CB ASN A 60 11.514 5.557 7.285 1.00 0.95 C ATOM 953 CG ASN A 60 12.199 6.915 7.321 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.073 7.777 8.189 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.178 7.040 6.386 1.00 1.83 N ATOM 0 H ASN A 60 10.180 6.835 4.745 1.00 0.74 H new ATOM 0 HA ASN A 60 11.557 5.518 5.240 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.815 5.480 8.118 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.257 4.771 7.419 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.803 7.846 6.407 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.287 6.328 5.664 1.00 1.83 H new ATOM 962 N ILE A 61 9.750 3.441 4.679 1.00 0.67 N ATOM 963 CA ILE A 61 9.380 2.074 4.483 1.00 0.65 C ATOM 964 C ILE A 61 10.559 1.313 3.983 1.00 0.66 C ATOM 965 O ILE A 61 11.293 1.789 3.117 1.00 0.75 O ATOM 966 CB ILE A 61 8.131 2.083 3.653 1.00 0.63 C ATOM 967 CG1 ILE A 61 6.956 2.690 4.439 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.816 0.654 3.182 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.948 3.430 3.562 1.00 0.82 C ATOM 0 H ILE A 61 9.569 4.026 3.863 1.00 0.67 H new ATOM 0 HA ILE A 61 9.118 1.530 5.390 1.00 0.65 H new ATOM 0 HB ILE A 61 8.288 2.710 2.775 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.441 1.894 4.977 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.348 3.379 5.187 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.908 0.662 2.579 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.646 0.277 2.584 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.671 0.009 4.049 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.148 3.831 4.185 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.448 4.248 3.044 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.527 2.740 2.830 1.00 0.82 H new ATOM 981 N GLN A 62 10.829 0.091 4.478 1.00 0.67 N ATOM 982 CA GLN A 62 11.962 -0.723 4.165 1.00 0.70 C ATOM 983 C GLN A 62 11.525 -2.043 3.629 1.00 0.62 C ATOM 984 O GLN A 62 10.380 -2.311 3.270 1.00 0.64 O ATOM 985 CB GLN A 62 12.856 -0.839 5.411 1.00 0.85 C ATOM 986 CG GLN A 62 12.949 0.463 6.209 1.00 1.27 C ATOM 987 CD GLN A 62 14.123 0.260 7.156 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.034 -0.573 8.056 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.263 0.994 7.044 1.00 2.16 N ATOM 0 H GLN A 62 10.206 -0.360 5.148 1.00 0.67 H new ATOM 0 HA GLN A 62 12.556 -0.261 3.376 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.468 -1.627 6.057 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.857 -1.142 5.105 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.114 1.317 5.553 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.027 0.656 6.758 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.351 1.689 6.302 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.029 0.850 7.702 1.00 2.16 H new ATOM 998 N LYS A 63 12.466 -2.962 3.348 1.00 0.64 N ATOM 999 CA LYS A 63 12.270 -4.261 2.785 1.00 0.62 C ATOM 1000 C LYS A 63 11.444 -5.131 3.669 1.00 0.59 C ATOM 1001 O LYS A 63 11.617 -5.064 4.885 1.00 0.66 O ATOM 1002 CB LYS A 63 13.619 -4.909 2.428 1.00 0.74 C ATOM 1003 CG LYS A 63 14.420 -5.273 3.680 1.00 0.89 C ATOM 1004 CD LYS A 63 15.768 -5.953 3.432 1.00 1.11 C ATOM 1005 CE LYS A 63 15.697 -7.275 2.666 1.00 1.47 C ATOM 1006 NZ LYS A 63 15.530 -8.284 3.736 1.00 2.12 N ATOM 0 H LYS A 63 13.452 -2.777 3.532 1.00 0.64 H new ATOM 0 HA LYS A 63 11.707 -4.143 1.859 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.446 -5.806 1.833 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.200 -4.224 1.811 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.593 -4.363 4.255 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.811 -5.931 4.300 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.408 -5.265 2.880 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.249 -6.134 4.394 1.00 1.11 H new ATOM 0 HE2 LYS A 63 14.861 -7.289 1.966 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.602 -7.452 2.085 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 14.875 -9.025 3.415 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.452 -8.710 3.959 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 15.145 -7.827 4.587 1.00 2.12 H new ATOM 1020 N GLU A 64 10.509 -5.943 3.145 1.00 0.57 N ATOM 1021 CA GLU A 64 9.687 -6.909 3.806 1.00 0.58 C ATOM 1022 C GLU A 64 8.814 -6.214 4.794 1.00 0.56 C ATOM 1023 O GLU A 64 8.564 -6.690 5.900 1.00 0.70 O ATOM 1024 CB GLU A 64 10.492 -8.096 4.359 1.00 0.72 C ATOM 1025 CG GLU A 64 11.314 -8.705 3.220 1.00 0.96 C ATOM 1026 CD GLU A 64 12.269 -9.740 3.798 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.909 -10.453 4.772 1.00 1.69 O ATOM 1028 OE2 GLU A 64 13.432 -9.861 3.329 1.00 1.71 O ATOM 0 H GLU A 64 10.309 -5.917 2.145 1.00 0.57 H new ATOM 0 HA GLU A 64 9.025 -7.386 3.083 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.149 -7.765 5.164 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.821 -8.843 4.782 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.655 -9.169 2.486 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.872 -7.926 2.700 1.00 0.96 H new ATOM 1035 N SER A 65 8.409 -4.959 4.530 1.00 0.51 N ATOM 1036 CA SER A 65 7.573 -4.233 5.434 1.00 0.51 C ATOM 1037 C SER A 65 6.145 -4.379 5.036 1.00 0.43 C ATOM 1038 O SER A 65 5.799 -4.311 3.858 1.00 0.50 O ATOM 1039 CB SER A 65 8.009 -2.773 5.650 1.00 0.65 C ATOM 1040 OG SER A 65 7.584 -2.160 6.858 1.00 1.04 O ATOM 0 H SER A 65 8.662 -4.445 3.686 1.00 0.51 H new ATOM 0 HA SER A 65 7.691 -4.679 6.422 1.00 0.51 H new ATOM 0 HB2 SER A 65 9.098 -2.732 5.610 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.637 -2.178 4.816 1.00 0.65 H new ATOM 0 HG SER A 65 6.810 -1.586 6.679 1.00 1.04 H new ATOM 1046 N THR A 66 5.350 -4.583 6.101 1.00 0.45 N ATOM 1047 CA THR A 66 3.940 -4.802 5.998 1.00 0.45 C ATOM 1048 C THR A 66 3.174 -3.525 6.009 1.00 0.43 C ATOM 1049 O THR A 66 3.260 -2.768 6.976 1.00 0.58 O ATOM 1050 CB THR A 66 3.320 -5.690 7.036 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.057 -6.897 7.165 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.907 -6.121 6.607 1.00 0.78 C ATOM 0 H THR A 66 5.697 -4.596 7.060 1.00 0.45 H new ATOM 0 HA THR A 66 3.868 -5.321 5.042 1.00 0.45 H new ATOM 0 HB THR A 66 3.305 -5.121 7.966 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.640 -7.464 7.847 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.475 -6.764 7.373 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.281 -5.238 6.479 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.963 -6.666 5.665 1.00 0.78 H new ATOM 1060 N LEU A 67 2.367 -3.196 4.986 1.00 0.38 N ATOM 1061 CA LEU A 67 1.516 -2.053 4.851 1.00 0.38 C ATOM 1062 C LEU A 67 0.128 -2.551 5.064 1.00 0.37 C ATOM 1063 O LEU A 67 -0.225 -3.699 4.797 1.00 0.50 O ATOM 1064 CB LEU A 67 1.670 -1.279 3.531 1.00 0.46 C ATOM 1065 CG LEU A 67 3.073 -0.776 3.153 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.993 -0.065 1.791 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.763 0.122 4.195 1.00 1.31 C ATOM 0 H LEU A 67 2.305 -3.798 4.165 1.00 0.38 H new ATOM 0 HA LEU A 67 1.798 -1.303 5.590 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.316 -1.920 2.724 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.004 -0.417 3.569 1.00 0.46 H new ATOM 0 HG LEU A 67 3.708 -1.661 3.107 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.982 0.297 1.511 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.635 -0.765 1.036 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.305 0.777 1.860 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.745 0.419 3.826 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.156 1.011 4.368 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.877 -0.427 5.130 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.792 -1.692 5.540 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.125 -2.129 5.814 1.00 0.37 C ATOM 1081 C HIS A 68 -2.981 -1.673 4.683 1.00 0.35 C ATOM 1082 O HIS A 68 -2.918 -0.484 4.376 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.735 -1.529 7.092 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.964 -2.055 8.266 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.746 -1.525 8.639 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.064 -3.194 9.002 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.234 -2.291 9.639 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.008 -3.333 9.880 1.00 1.51 N ATOM 0 H HIS A 68 -0.616 -0.706 5.733 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.083 -3.210 5.943 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.687 -0.440 7.062 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.788 -1.800 7.175 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -0.305 -0.699 8.234 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -2.872 -3.904 8.911 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.684 -2.076 10.166 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.765 -2.485 3.950 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.589 -1.964 2.904 1.00 0.38 C ATOM 1098 C LEU A 69 -5.982 -1.744 3.383 1.00 0.41 C ATOM 1099 O LEU A 69 -6.682 -2.685 3.752 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.616 -2.892 1.678 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.662 -2.654 0.577 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.363 -1.337 -0.159 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.681 -3.842 -0.399 1.00 1.14 C ATOM 0 H LEU A 69 -3.828 -3.495 4.080 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.151 -1.011 2.607 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.632 -2.846 1.211 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.749 -3.911 2.041 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.649 -2.573 1.032 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.110 -1.177 -0.937 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.394 -0.509 0.549 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.373 -1.390 -0.612 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.425 -3.663 -1.175 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.698 -3.952 -0.857 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.933 -4.754 0.143 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.560 -0.539 3.230 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.944 -0.316 3.516 1.00 0.56 C ATOM 1117 C VAL A 70 -8.616 0.403 2.396 1.00 0.55 C ATOM 1118 O VAL A 70 -8.031 0.687 1.353 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.138 0.361 4.840 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.723 -0.626 5.944 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.326 1.655 5.016 1.00 0.97 C ATOM 0 H VAL A 70 -6.062 0.290 2.904 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.428 -1.289 3.601 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.188 0.646 4.897 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.855 -0.157 6.919 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.343 -1.520 5.884 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.677 -0.901 5.812 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.526 2.079 6.000 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.263 1.433 4.925 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -7.613 2.372 4.247 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.938 0.626 2.501 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.711 1.329 1.525 1.00 0.84 C ATOM 1133 C LEU A 71 -11.016 2.740 1.893 1.00 0.85 C ATOM 1134 O LEU A 71 -11.431 3.030 3.013 1.00 1.03 O ATOM 1135 CB LEU A 71 -12.055 0.682 1.148 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.824 -0.751 0.638 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -13.080 -1.602 0.384 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -11.211 -0.726 -0.772 1.00 2.78 C ATOM 0 H LEU A 71 -10.490 0.304 3.296 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.038 1.285 0.668 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.716 0.666 2.014 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.551 1.275 0.379 1.00 1.26 H new ATOM 0 HG LEU A 71 -11.217 -1.172 1.440 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.785 -2.589 0.028 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -13.644 -1.704 1.311 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -13.703 -1.116 -0.367 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -11.054 -1.747 -1.119 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -11.888 -0.212 -1.454 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -10.256 -0.201 -0.744 1.00 2.78 H new ATOM 1150 N ARG A 72 -10.808 3.639 0.914 1.00 0.92 N ATOM 1151 CA ARG A 72 -11.191 5.018 0.929 1.00 1.10 C ATOM 1152 C ARG A 72 -12.590 5.184 0.444 1.00 1.35 C ATOM 1153 O ARG A 72 -12.844 5.540 -0.707 1.00 1.56 O ATOM 1154 CB ARG A 72 -10.180 5.765 0.044 1.00 1.34 C ATOM 1155 CG ARG A 72 -10.317 7.288 0.050 1.00 1.65 C ATOM 1156 CD ARG A 72 -9.169 7.946 -0.719 1.00 1.99 C ATOM 1157 NE ARG A 72 -9.600 9.328 -1.073 1.00 2.54 N ATOM 1158 CZ ARG A 72 -9.832 9.726 -2.358 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -9.831 8.879 -3.428 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -9.946 11.065 -2.598 1.00 3.75 N ATOM 0 H ARG A 72 -10.336 3.381 0.047 1.00 0.92 H new ATOM 0 HA ARG A 72 -11.176 5.424 1.940 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -9.173 5.505 0.370 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -10.285 5.410 -0.981 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -11.269 7.573 -0.398 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -10.326 7.652 1.078 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -8.265 7.971 -0.111 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -8.933 7.376 -1.618 1.00 1.99 H new ATOM 0 HE ARG A 72 -9.727 10.006 -0.322 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -9.649 7.885 -3.291 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -10.012 9.240 -4.365 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -9.858 11.730 -1.830 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -10.119 11.400 -3.546 1.00 3.75 H new ATOM 1174 N LEU A 73 -13.520 4.824 1.347 1.00 1.54 N ATOM 1175 CA LEU A 73 -14.914 4.883 1.038 1.00 1.93 C ATOM 1176 C LEU A 73 -15.436 6.268 1.212 1.00 2.13 C ATOM 1177 O LEU A 73 -14.767 7.125 1.788 1.00 2.57 O ATOM 1178 CB LEU A 73 -15.716 3.870 1.873 1.00 2.23 C ATOM 1179 CG LEU A 73 -15.371 2.405 1.556 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -16.229 1.354 2.279 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -15.217 2.123 0.051 1.00 3.14 C ATOM 0 H LEU A 73 -13.307 4.493 2.288 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.038 4.608 -0.010 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -15.533 4.057 2.931 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -16.780 4.030 1.700 1.00 2.23 H new ATOM 0 HG LEU A 73 -14.381 2.281 1.994 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -15.905 0.355 1.986 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -16.116 1.471 3.357 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -17.276 1.490 2.007 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -14.974 1.071 -0.099 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -16.151 2.356 -0.460 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -14.417 2.742 -0.355 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.612 6.617 0.662 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.309 7.855 0.818 1.00 2.55 C ATOM 1195 C ARG A 74 -17.966 8.092 2.135 1.00 2.58 C ATOM 1196 O ARG A 74 -17.818 7.320 3.081 1.00 3.08 O ATOM 1197 CB ARG A 74 -18.348 8.061 -0.297 1.00 3.29 C ATOM 1198 CG ARG A 74 -17.881 7.962 -1.750 1.00 4.01 C ATOM 1199 CD ARG A 74 -16.897 9.057 -2.164 1.00 4.67 C ATOM 1200 NE ARG A 74 -16.559 8.679 -3.566 1.00 5.36 N ATOM 1201 CZ ARG A 74 -16.715 9.450 -4.683 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -17.249 10.706 -4.688 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -16.326 8.922 -5.880 1.00 6.80 N ATOM 0 H ARG A 74 -17.119 5.974 0.054 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.505 8.588 0.755 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -19.141 7.328 -0.152 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -18.795 9.045 -0.158 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -17.413 6.990 -1.905 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -18.752 8.004 -2.404 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -17.347 10.048 -2.109 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -16.015 9.072 -1.524 1.00 4.67 H new ATOM 0 HE ARG A 74 -16.170 7.746 -3.706 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -17.564 11.130 -3.815 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -17.333 11.221 -5.564 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -15.934 7.981 -5.919 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -16.427 9.468 -6.735 1.00 6.80 H new ATOM 1217 N GLY A 75 -18.648 9.244 2.270 1.00 2.73 N ATOM 1218 CA GLY A 75 -19.157 9.703 3.527 1.00 3.22 C ATOM 1219 C GLY A 75 -18.268 10.443 4.466 1.00 3.16 C ATOM 1220 O GLY A 75 -18.145 10.210 5.667 1.00 3.57 O ATOM 0 H GLY A 75 -18.850 9.870 1.490 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -20.011 10.346 3.315 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -19.538 8.832 4.060 1.00 3.22 H new ATOM 1224 N GLY A 76 -17.468 11.319 3.834 1.00 3.14 N ATOM 1225 CA GLY A 76 -16.508 12.006 4.640 1.00 3.37 C ATOM 1226 C GLY A 76 -15.402 12.621 3.793 1.00 3.48 C ATOM 1227 O GLY A 76 -15.545 12.667 2.542 1.00 3.87 O ATOM 1228 OXT GLY A 76 -14.317 12.946 4.344 1.00 3.70 O ATOM 0 H GLY A 76 -17.477 11.542 2.839 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -17.006 12.788 5.213 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -16.073 11.312 5.359 1.00 3.37 H new TER 1232 GLY A 76