USER MOD reduce.3.24.130724 H: found=0, std=0, add=564, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 565 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 8 GLN : amide:sc= -4.97! C(o=-5.2!,f=-6.1!) USER MOD Set 1.2: A 72 MET CE :methyl -164:sc= -0.229 (180deg=-0.47) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.61 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -124:sc= -0.748 (180deg=-5.35!) USER MOD Single : A 26 THR OG1 : rot -96:sc= 1.02 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 92:sc= 1.07 USER MOD Single : A 36 MET CE :methyl -116:sc= -1.15 (180deg=-5.41!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.49 K(o=-0.49,f=0.83) USER MOD Single : A 42 ASN : amide:sc= -1.47 K(o=-1.5,f=-0.77) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0373 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.139 K(o=-0.14,f=-1.8!) USER MOD Single : A 62 THR OG1 : rot -25:sc= -0.46! USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -130:sc= -2.22 (180deg=-5.34!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 MET CE :methyl -166:sc= -0.143 (180deg=-0.392) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 40 N LEU A 4 -16.742 4.317 4.196 1.00 0.77 N ATOM 41 CA LEU A 4 -15.543 4.175 5.003 1.00 0.60 C ATOM 42 C LEU A 4 -14.353 4.776 4.253 1.00 0.57 C ATOM 43 O LEU A 4 -13.445 5.333 4.866 1.00 0.81 O ATOM 44 CB LEU A 4 -15.340 2.713 5.407 1.00 0.93 C ATOM 45 CG LEU A 4 -14.197 1.976 4.706 1.00 1.03 C ATOM 46 CD1 LEU A 4 -12.838 2.456 5.218 1.00 1.55 C ATOM 47 CD2 LEU A 4 -14.357 0.460 4.841 1.00 2.69 C ATOM 0 HA LEU A 4 -15.644 4.729 5.936 1.00 0.60 H new ATOM 0 HB2 LEU A 4 -15.165 2.675 6.482 1.00 0.93 H new ATOM 0 HB3 LEU A 4 -16.266 2.172 5.215 1.00 0.93 H new ATOM 0 HG LEU A 4 -14.242 2.211 3.643 1.00 1.03 H new ATOM 0 HD11 LEU A 4 -12.044 1.916 4.703 1.00 1.55 H new ATOM 0 HD12 LEU A 4 -12.734 3.524 5.027 1.00 1.55 H new ATOM 0 HD13 LEU A 4 -12.767 2.271 6.290 1.00 1.55 H new ATOM 0 HD21 LEU A 4 -13.532 -0.040 4.334 1.00 2.69 H new ATOM 0 HD22 LEU A 4 -14.354 0.186 5.896 1.00 2.69 H new ATOM 0 HD23 LEU A 4 -15.300 0.152 4.389 1.00 2.69 H new ATOM 59 N THR A 5 -14.398 4.644 2.935 1.00 0.55 N ATOM 60 CA THR A 5 -13.335 5.167 2.094 1.00 0.64 C ATOM 61 C THR A 5 -13.181 6.674 2.306 1.00 0.55 C ATOM 62 O THR A 5 -12.126 7.240 2.022 1.00 0.47 O ATOM 63 CB THR A 5 -13.647 4.786 0.645 1.00 0.86 C ATOM 64 OG1 THR A 5 -12.380 4.828 -0.005 1.00 2.06 O ATOM 65 CG2 THR A 5 -14.472 5.854 -0.076 1.00 1.47 C ATOM 0 H THR A 5 -15.154 4.182 2.429 1.00 0.55 H new ATOM 0 HA THR A 5 -12.371 4.733 2.359 1.00 0.64 H new ATOM 0 HB THR A 5 -14.185 3.838 0.626 1.00 0.86 H new ATOM 0 HG1 THR A 5 -12.489 4.592 -0.950 1.00 2.06 H new ATOM 0 HG21 THR A 5 -14.666 5.534 -1.100 1.00 1.47 H new ATOM 0 HG22 THR A 5 -15.419 5.996 0.445 1.00 1.47 H new ATOM 0 HG23 THR A 5 -13.920 6.794 -0.088 1.00 1.47 H new ATOM 73 N GLU A 6 -14.248 7.282 2.803 1.00 0.62 N ATOM 74 CA GLU A 6 -14.245 8.713 3.056 1.00 0.63 C ATOM 75 C GLU A 6 -13.178 9.065 4.095 1.00 0.55 C ATOM 76 O GLU A 6 -12.298 9.884 3.833 1.00 0.53 O ATOM 77 CB GLU A 6 -15.626 9.194 3.504 1.00 0.78 C ATOM 78 CG GLU A 6 -15.744 10.714 3.381 1.00 0.97 C ATOM 79 CD GLU A 6 -16.917 11.102 2.478 1.00 1.60 C ATOM 80 OE1 GLU A 6 -18.008 10.527 2.687 1.00 2.32 O ATOM 81 OE2 GLU A 6 -16.697 11.963 1.600 1.00 2.52 O ATOM 0 H GLU A 6 -15.121 6.810 3.037 1.00 0.62 H new ATOM 0 HA GLU A 6 -14.003 9.226 2.126 1.00 0.63 H new ATOM 0 HB2 GLU A 6 -16.396 8.716 2.898 1.00 0.78 H new ATOM 0 HB3 GLU A 6 -15.802 8.895 4.537 1.00 0.78 H new ATOM 0 HG2 GLU A 6 -15.881 11.153 4.369 1.00 0.97 H new ATOM 0 HG3 GLU A 6 -14.818 11.123 2.976 1.00 0.97 H new ATOM 88 N GLU A 7 -13.292 8.431 5.252 1.00 0.58 N ATOM 89 CA GLU A 7 -12.348 8.667 6.332 1.00 0.60 C ATOM 90 C GLU A 7 -10.991 8.047 5.995 1.00 0.57 C ATOM 91 O GLU A 7 -9.953 8.540 6.433 1.00 0.68 O ATOM 92 CB GLU A 7 -12.885 8.125 7.658 1.00 0.72 C ATOM 93 CG GLU A 7 -13.120 6.615 7.578 1.00 1.08 C ATOM 94 CD GLU A 7 -12.606 5.913 8.837 1.00 1.66 C ATOM 95 OE1 GLU A 7 -11.448 6.197 9.213 1.00 2.61 O ATOM 96 OE2 GLU A 7 -13.383 5.109 9.396 1.00 1.81 O ATOM 0 H GLU A 7 -14.024 7.754 5.466 1.00 0.58 H new ATOM 0 HA GLU A 7 -12.216 9.743 6.445 1.00 0.60 H new ATOM 0 HB2 GLU A 7 -12.178 8.345 8.458 1.00 0.72 H new ATOM 0 HB3 GLU A 7 -13.818 8.629 7.910 1.00 0.72 H new ATOM 0 HG2 GLU A 7 -14.184 6.415 7.455 1.00 1.08 H new ATOM 0 HG3 GLU A 7 -12.616 6.211 6.700 1.00 1.08 H new ATOM 103 N GLN A 8 -11.042 6.973 5.220 1.00 0.50 N ATOM 104 CA GLN A 8 -9.829 6.280 4.820 1.00 0.50 C ATOM 105 C GLN A 8 -9.033 7.132 3.829 1.00 0.48 C ATOM 106 O GLN A 8 -7.891 7.499 4.098 1.00 0.55 O ATOM 107 CB GLN A 8 -10.152 4.908 4.226 1.00 0.52 C ATOM 108 CG GLN A 8 -9.795 3.789 5.207 1.00 1.55 C ATOM 109 CD GLN A 8 -8.353 3.928 5.696 1.00 2.10 C ATOM 110 OE1 GLN A 8 -7.504 4.518 5.048 1.00 2.85 O ATOM 111 NE2 GLN A 8 -8.123 3.354 6.874 1.00 2.98 N ATOM 0 H GLN A 8 -11.905 6.566 4.859 1.00 0.50 H new ATOM 0 HA GLN A 8 -9.216 6.121 5.707 1.00 0.50 H new ATOM 0 HB2 GLN A 8 -11.212 4.855 3.978 1.00 0.52 H new ATOM 0 HB3 GLN A 8 -9.600 4.771 3.296 1.00 0.52 H new ATOM 0 HG2 GLN A 8 -10.475 3.816 6.058 1.00 1.55 H new ATOM 0 HG3 GLN A 8 -9.927 2.821 4.724 1.00 1.55 H new ATOM 0 HE21 GLN A 8 -8.879 2.876 7.364 1.00 2.98 H new ATOM 0 HE22 GLN A 8 -7.191 3.392 7.287 1.00 2.98 H new ATOM 120 N ILE A 9 -9.669 7.422 2.703 1.00 0.46 N ATOM 121 CA ILE A 9 -9.035 8.225 1.671 1.00 0.48 C ATOM 122 C ILE A 9 -8.486 9.509 2.294 1.00 0.43 C ATOM 123 O ILE A 9 -7.488 10.054 1.824 1.00 0.48 O ATOM 124 CB ILE A 9 -10.003 8.469 0.512 1.00 0.57 C ATOM 125 CG1 ILE A 9 -11.156 9.378 0.942 1.00 1.80 C ATOM 126 CG2 ILE A 9 -10.503 7.147 -0.073 1.00 2.51 C ATOM 127 CD1 ILE A 9 -10.862 10.839 0.594 1.00 3.27 C ATOM 0 H ILE A 9 -10.617 7.115 2.483 1.00 0.46 H new ATOM 0 HA ILE A 9 -8.187 7.692 1.241 1.00 0.48 H new ATOM 0 HB ILE A 9 -9.463 8.987 -0.280 1.00 0.57 H new ATOM 0 HG12 ILE A 9 -12.076 9.061 0.451 1.00 1.80 H new ATOM 0 HG13 ILE A 9 -11.319 9.282 2.015 1.00 1.80 H new ATOM 0 HG21 ILE A 9 -11.189 7.349 -0.895 1.00 2.51 H new ATOM 0 HG22 ILE A 9 -9.656 6.569 -0.442 1.00 2.51 H new ATOM 0 HG23 ILE A 9 -11.021 6.580 0.700 1.00 2.51 H new ATOM 0 HD11 ILE A 9 -11.697 11.464 0.910 1.00 3.27 H new ATOM 0 HD12 ILE A 9 -9.955 11.160 1.106 1.00 3.27 H new ATOM 0 HD13 ILE A 9 -10.724 10.936 -0.483 1.00 3.27 H new ATOM 139 N ALA A 10 -9.161 9.955 3.344 1.00 0.45 N ATOM 140 CA ALA A 10 -8.753 11.166 4.036 1.00 0.46 C ATOM 141 C ALA A 10 -7.293 11.029 4.475 1.00 0.42 C ATOM 142 O ALA A 10 -6.444 11.823 4.073 1.00 0.46 O ATOM 143 CB ALA A 10 -9.694 11.421 5.215 1.00 0.55 C ATOM 0 H ALA A 10 -9.987 9.500 3.732 1.00 0.45 H new ATOM 0 HA ALA A 10 -8.819 12.029 3.373 1.00 0.46 H new ATOM 0 HB1 ALA A 10 -9.389 12.329 5.735 1.00 0.55 H new ATOM 0 HB2 ALA A 10 -10.714 11.538 4.848 1.00 0.55 H new ATOM 0 HB3 ALA A 10 -9.651 10.577 5.904 1.00 0.55 H new ATOM 149 N GLU A 11 -7.047 10.017 5.294 1.00 0.47 N ATOM 150 CA GLU A 11 -5.704 9.767 5.791 1.00 0.54 C ATOM 151 C GLU A 11 -4.808 9.251 4.664 1.00 0.46 C ATOM 152 O GLU A 11 -3.674 9.701 4.512 1.00 0.48 O ATOM 153 CB GLU A 11 -5.729 8.786 6.965 1.00 0.73 C ATOM 154 CG GLU A 11 -6.156 9.487 8.256 1.00 0.99 C ATOM 155 CD GLU A 11 -7.100 8.602 9.074 1.00 1.48 C ATOM 156 OE1 GLU A 11 -6.576 7.826 9.901 1.00 1.81 O ATOM 157 OE2 GLU A 11 -8.324 8.722 8.852 1.00 2.93 O ATOM 0 H GLU A 11 -7.754 9.361 5.626 1.00 0.47 H new ATOM 0 HA GLU A 11 -5.291 10.708 6.154 1.00 0.54 H new ATOM 0 HB2 GLU A 11 -6.416 7.969 6.746 1.00 0.73 H new ATOM 0 HB3 GLU A 11 -4.741 8.345 7.096 1.00 0.73 H new ATOM 0 HG2 GLU A 11 -5.275 9.732 8.850 1.00 0.99 H new ATOM 0 HG3 GLU A 11 -6.650 10.428 8.017 1.00 0.99 H new ATOM 164 N PHE A 12 -5.351 8.313 3.902 1.00 0.44 N ATOM 165 CA PHE A 12 -4.615 7.730 2.793 1.00 0.44 C ATOM 166 C PHE A 12 -3.990 8.819 1.917 1.00 0.39 C ATOM 167 O PHE A 12 -2.876 8.658 1.421 1.00 0.46 O ATOM 168 CB PHE A 12 -5.619 6.935 1.957 1.00 0.48 C ATOM 169 CG PHE A 12 -5.379 5.424 1.967 1.00 0.75 C ATOM 170 CD1 PHE A 12 -5.413 4.738 3.141 1.00 0.92 C ATOM 171 CD2 PHE A 12 -5.131 4.767 0.802 1.00 1.33 C ATOM 172 CE1 PHE A 12 -5.189 3.335 3.150 1.00 1.25 C ATOM 173 CE2 PHE A 12 -4.908 3.365 0.812 1.00 1.80 C ATOM 174 CZ PHE A 12 -4.942 2.678 1.985 1.00 1.64 C ATOM 0 H PHE A 12 -6.292 7.942 4.031 1.00 0.44 H new ATOM 0 HA PHE A 12 -3.811 7.099 3.172 1.00 0.44 H new ATOM 0 HB2 PHE A 12 -6.624 7.135 2.328 1.00 0.48 H new ATOM 0 HB3 PHE A 12 -5.582 7.292 0.928 1.00 0.48 H new ATOM 0 HD1 PHE A 12 -5.610 5.260 4.066 1.00 0.92 H new ATOM 0 HD2 PHE A 12 -5.104 5.312 -0.130 1.00 1.33 H new ATOM 0 HE1 PHE A 12 -5.215 2.790 4.082 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -4.711 2.844 -0.113 1.00 1.80 H new ATOM 0 HZ PHE A 12 -4.773 1.611 1.992 1.00 1.64 H new ATOM 184 N LYS A 13 -4.735 9.903 1.755 1.00 0.37 N ATOM 185 CA LYS A 13 -4.268 11.018 0.948 1.00 0.40 C ATOM 186 C LYS A 13 -2.933 11.519 1.502 1.00 0.38 C ATOM 187 O LYS A 13 -1.959 11.648 0.762 1.00 0.40 O ATOM 188 CB LYS A 13 -5.344 12.102 0.860 1.00 0.45 C ATOM 189 CG LYS A 13 -5.184 12.931 -0.416 1.00 0.63 C ATOM 190 CD LYS A 13 -6.321 12.647 -1.400 1.00 1.23 C ATOM 191 CE LYS A 13 -7.165 13.901 -1.638 1.00 1.14 C ATOM 192 NZ LYS A 13 -6.581 14.722 -2.721 1.00 2.06 N ATOM 0 H LYS A 13 -5.658 10.033 2.169 1.00 0.37 H new ATOM 0 HA LYS A 13 -4.087 10.697 -0.078 1.00 0.40 H new ATOM 0 HB2 LYS A 13 -6.332 11.641 0.877 1.00 0.45 H new ATOM 0 HB3 LYS A 13 -5.281 12.754 1.732 1.00 0.45 H new ATOM 0 HG2 LYS A 13 -5.171 13.992 -0.166 1.00 0.63 H new ATOM 0 HG3 LYS A 13 -4.227 12.703 -0.885 1.00 0.63 H new ATOM 0 HD2 LYS A 13 -5.909 12.296 -2.346 1.00 1.23 H new ATOM 0 HD3 LYS A 13 -6.952 11.848 -1.011 1.00 1.23 H new ATOM 0 HE2 LYS A 13 -8.184 13.616 -1.899 1.00 1.14 H new ATOM 0 HE3 LYS A 13 -7.223 14.487 -0.721 1.00 1.14 H new ATOM 0 HZ1 LYS A 13 -7.166 15.569 -2.869 1.00 2.06 H new ATOM 0 HZ2 LYS A 13 -5.617 15.009 -2.457 1.00 2.06 H new ATOM 0 HZ3 LYS A 13 -6.548 14.166 -3.599 1.00 2.06 H new ATOM 206 N GLU A 14 -2.931 11.788 2.800 1.00 0.42 N ATOM 207 CA GLU A 14 -1.731 12.272 3.462 1.00 0.46 C ATOM 208 C GLU A 14 -0.686 11.158 3.547 1.00 0.44 C ATOM 209 O GLU A 14 0.514 11.422 3.496 1.00 0.51 O ATOM 210 CB GLU A 14 -2.057 12.826 4.850 1.00 0.58 C ATOM 211 CG GLU A 14 -1.875 14.345 4.890 1.00 1.15 C ATOM 212 CD GLU A 14 -0.570 14.723 5.594 1.00 2.17 C ATOM 213 OE1 GLU A 14 0.467 14.737 4.897 1.00 3.70 O ATOM 214 OE2 GLU A 14 -0.640 14.989 6.814 1.00 2.38 O ATOM 0 H GLU A 14 -3.741 11.680 3.410 1.00 0.42 H new ATOM 0 HA GLU A 14 -1.316 13.088 2.870 1.00 0.46 H new ATOM 0 HB2 GLU A 14 -3.083 12.572 5.115 1.00 0.58 H new ATOM 0 HB3 GLU A 14 -1.411 12.359 5.593 1.00 0.58 H new ATOM 0 HG2 GLU A 14 -1.873 14.741 3.875 1.00 1.15 H new ATOM 0 HG3 GLU A 14 -2.718 14.802 5.409 1.00 1.15 H new ATOM 221 N ALA A 15 -1.180 9.935 3.677 1.00 0.52 N ATOM 222 CA ALA A 15 -0.304 8.780 3.771 1.00 0.61 C ATOM 223 C ALA A 15 0.427 8.591 2.440 1.00 0.59 C ATOM 224 O ALA A 15 1.625 8.310 2.420 1.00 0.63 O ATOM 225 CB ALA A 15 -1.122 7.549 4.167 1.00 0.72 C ATOM 0 H ALA A 15 -2.176 9.719 3.719 1.00 0.52 H new ATOM 0 HA ALA A 15 0.450 8.932 4.543 1.00 0.61 H new ATOM 0 HB1 ALA A 15 -0.465 6.682 4.237 1.00 0.72 H new ATOM 0 HB2 ALA A 15 -1.597 7.723 5.132 1.00 0.72 H new ATOM 0 HB3 ALA A 15 -1.888 7.363 3.414 1.00 0.72 H new ATOM 231 N PHE A 16 -0.324 8.751 1.361 1.00 0.59 N ATOM 232 CA PHE A 16 0.237 8.602 0.029 1.00 0.65 C ATOM 233 C PHE A 16 1.654 9.175 -0.037 1.00 0.61 C ATOM 234 O PHE A 16 2.533 8.597 -0.675 1.00 0.79 O ATOM 235 CB PHE A 16 -0.663 9.387 -0.927 1.00 0.72 C ATOM 236 CG PHE A 16 -0.162 9.415 -2.372 1.00 0.95 C ATOM 237 CD1 PHE A 16 0.019 8.251 -3.052 1.00 0.74 C ATOM 238 CD2 PHE A 16 0.103 10.604 -2.978 1.00 1.56 C ATOM 239 CE1 PHE A 16 0.484 8.277 -4.393 1.00 1.03 C ATOM 240 CE2 PHE A 16 0.568 10.630 -4.319 1.00 1.87 C ATOM 241 CZ PHE A 16 0.749 9.465 -4.998 1.00 1.56 C ATOM 0 H PHE A 16 -1.317 8.983 1.382 1.00 0.59 H new ATOM 0 HA PHE A 16 0.288 7.546 -0.236 1.00 0.65 H new ATOM 0 HB2 PHE A 16 -1.662 8.952 -0.908 1.00 0.72 H new ATOM 0 HB3 PHE A 16 -0.754 10.411 -0.565 1.00 0.72 H new ATOM 0 HD1 PHE A 16 -0.191 7.307 -2.572 1.00 0.74 H new ATOM 0 HD2 PHE A 16 -0.040 11.529 -2.439 1.00 1.56 H new ATOM 0 HE1 PHE A 16 0.627 7.353 -4.933 1.00 1.03 H new ATOM 0 HE2 PHE A 16 0.778 11.574 -4.800 1.00 1.87 H new ATOM 0 HZ PHE A 16 1.103 9.484 -6.018 1.00 1.56 H new ATOM 251 N SER A 17 1.832 10.305 0.632 1.00 0.49 N ATOM 252 CA SER A 17 3.127 10.963 0.657 1.00 0.47 C ATOM 253 C SER A 17 4.204 9.981 1.123 1.00 0.43 C ATOM 254 O SER A 17 5.214 9.795 0.445 1.00 0.45 O ATOM 255 CB SER A 17 3.102 12.193 1.567 1.00 0.50 C ATOM 256 OG SER A 17 3.571 13.361 0.898 1.00 1.32 O ATOM 0 H SER A 17 1.101 10.781 1.161 1.00 0.49 H new ATOM 0 HA SER A 17 3.361 11.296 -0.354 1.00 0.47 H new ATOM 0 HB2 SER A 17 2.085 12.362 1.921 1.00 0.50 H new ATOM 0 HB3 SER A 17 3.719 12.006 2.446 1.00 0.50 H new ATOM 0 HG SER A 17 3.538 14.125 1.511 1.00 1.32 H new ATOM 262 N LEU A 18 3.952 9.379 2.275 1.00 0.45 N ATOM 263 CA LEU A 18 4.888 8.420 2.839 1.00 0.50 C ATOM 264 C LEU A 18 4.879 7.147 1.991 1.00 0.48 C ATOM 265 O LEU A 18 5.910 6.752 1.448 1.00 0.59 O ATOM 266 CB LEU A 18 4.579 8.177 4.318 1.00 0.55 C ATOM 267 CG LEU A 18 4.656 9.403 5.230 1.00 0.54 C ATOM 268 CD1 LEU A 18 3.887 9.167 6.531 1.00 0.63 C ATOM 269 CD2 LEU A 18 6.110 9.804 5.488 1.00 0.56 C ATOM 0 H LEU A 18 3.113 9.536 2.834 1.00 0.45 H new ATOM 0 HA LEU A 18 5.903 8.815 2.810 1.00 0.50 H new ATOM 0 HB2 LEU A 18 3.577 7.754 4.395 1.00 0.55 H new ATOM 0 HB3 LEU A 18 5.272 7.425 4.695 1.00 0.55 H new ATOM 0 HG LEU A 18 4.177 10.239 4.720 1.00 0.54 H new ATOM 0 HD11 LEU A 18 3.958 10.053 7.161 1.00 0.63 H new ATOM 0 HD12 LEU A 18 2.840 8.966 6.304 1.00 0.63 H new ATOM 0 HD13 LEU A 18 4.315 8.313 7.057 1.00 0.63 H new ATOM 0 HD21 LEU A 18 6.136 10.678 6.139 1.00 0.56 H new ATOM 0 HD22 LEU A 18 6.636 8.978 5.968 1.00 0.56 H new ATOM 0 HD23 LEU A 18 6.595 10.042 4.541 1.00 0.56 H new ATOM 281 N PHE A 19 3.705 6.540 1.904 1.00 0.42 N ATOM 282 CA PHE A 19 3.549 5.319 1.132 1.00 0.46 C ATOM 283 C PHE A 19 4.264 5.428 -0.217 1.00 0.48 C ATOM 284 O PHE A 19 4.960 4.503 -0.631 1.00 0.58 O ATOM 285 CB PHE A 19 2.050 5.133 0.887 1.00 0.48 C ATOM 286 CG PHE A 19 1.278 4.628 2.108 1.00 0.94 C ATOM 287 CD1 PHE A 19 1.811 3.655 2.895 1.00 1.55 C ATOM 288 CD2 PHE A 19 0.060 5.153 2.407 1.00 2.12 C ATOM 289 CE1 PHE A 19 1.095 3.187 4.028 1.00 2.03 C ATOM 290 CE2 PHE A 19 -0.657 4.685 3.540 1.00 2.72 C ATOM 291 CZ PHE A 19 -0.124 3.711 4.326 1.00 2.33 C ATOM 0 H PHE A 19 2.852 6.871 2.355 1.00 0.42 H new ATOM 0 HA PHE A 19 3.980 4.478 1.675 1.00 0.46 H new ATOM 0 HB2 PHE A 19 1.624 6.084 0.568 1.00 0.48 H new ATOM 0 HB3 PHE A 19 1.911 4.430 0.066 1.00 0.48 H new ATOM 0 HD1 PHE A 19 2.779 3.239 2.658 1.00 1.55 H new ATOM 0 HD2 PHE A 19 -0.362 5.926 1.783 1.00 2.12 H new ATOM 0 HE1 PHE A 19 1.518 2.415 4.653 1.00 2.03 H new ATOM 0 HE2 PHE A 19 -1.625 5.102 3.777 1.00 2.72 H new ATOM 0 HZ PHE A 19 -0.669 3.354 5.187 1.00 2.33 H new ATOM 301 N ASP A 20 4.068 6.568 -0.863 1.00 0.47 N ATOM 302 CA ASP A 20 4.686 6.810 -2.156 1.00 0.56 C ATOM 303 C ASP A 20 5.929 7.682 -1.967 1.00 0.75 C ATOM 304 O ASP A 20 6.133 8.646 -2.703 1.00 1.45 O ATOM 305 CB ASP A 20 3.729 7.549 -3.094 1.00 0.81 C ATOM 306 CG ASP A 20 4.179 7.619 -4.554 1.00 0.69 C ATOM 307 OD1 ASP A 20 5.344 7.243 -4.807 1.00 0.75 O ATOM 308 OD2 ASP A 20 3.348 8.046 -5.385 1.00 0.98 O ATOM 0 H ASP A 20 3.491 7.334 -0.516 1.00 0.47 H new ATOM 0 HA ASP A 20 4.945 5.845 -2.592 1.00 0.56 H new ATOM 0 HB2 ASP A 20 2.755 7.061 -3.053 1.00 0.81 H new ATOM 0 HB3 ASP A 20 3.593 8.565 -2.723 1.00 0.81 H new ATOM 313 N LYS A 21 6.728 7.310 -0.978 1.00 1.04 N ATOM 314 CA LYS A 21 7.946 8.046 -0.683 1.00 1.37 C ATOM 315 C LYS A 21 8.635 8.430 -1.994 1.00 1.10 C ATOM 316 O LYS A 21 9.081 9.565 -2.156 1.00 1.28 O ATOM 317 CB LYS A 21 8.838 7.246 0.269 1.00 1.81 C ATOM 318 CG LYS A 21 9.025 5.812 -0.230 1.00 1.15 C ATOM 319 CD LYS A 21 9.364 4.869 0.926 1.00 1.18 C ATOM 320 CE LYS A 21 8.098 4.428 1.663 1.00 1.24 C ATOM 321 NZ LYS A 21 8.169 4.813 3.091 1.00 1.63 N ATOM 0 H LYS A 21 6.556 6.509 -0.371 1.00 1.04 H new ATOM 0 HA LYS A 21 7.713 8.974 -0.161 1.00 1.37 H new ATOM 0 HB2 LYS A 21 9.809 7.733 0.359 1.00 1.81 H new ATOM 0 HB3 LYS A 21 8.394 7.233 1.265 1.00 1.81 H new ATOM 0 HG2 LYS A 21 8.115 5.474 -0.725 1.00 1.15 H new ATOM 0 HG3 LYS A 21 9.822 5.783 -0.973 1.00 1.15 H new ATOM 0 HD2 LYS A 21 9.890 3.994 0.544 1.00 1.18 H new ATOM 0 HD3 LYS A 21 10.039 5.368 1.621 1.00 1.18 H new ATOM 0 HE2 LYS A 21 7.223 4.884 1.200 1.00 1.24 H new ATOM 0 HE3 LYS A 21 7.977 3.348 1.577 1.00 1.24 H new ATOM 0 HZ1 LYS A 21 8.042 3.969 3.685 1.00 1.63 H new ATOM 0 HZ2 LYS A 21 9.096 5.239 3.290 1.00 1.63 H new ATOM 0 HZ3 LYS A 21 7.419 5.502 3.303 1.00 1.63 H new ATOM 335 N ASP A 22 8.699 7.462 -2.897 1.00 0.89 N ATOM 336 CA ASP A 22 9.326 7.685 -4.189 1.00 0.70 C ATOM 337 C ASP A 22 8.765 8.967 -4.809 1.00 0.51 C ATOM 338 O ASP A 22 9.521 9.870 -5.164 1.00 0.58 O ATOM 339 CB ASP A 22 9.035 6.529 -5.148 1.00 0.84 C ATOM 340 CG ASP A 22 10.246 5.664 -5.504 1.00 1.50 C ATOM 341 OD1 ASP A 22 11.370 6.092 -5.162 1.00 2.32 O ATOM 342 OD2 ASP A 22 10.020 4.594 -6.109 1.00 1.78 O ATOM 0 H ASP A 22 8.327 6.522 -2.760 1.00 0.89 H new ATOM 0 HA ASP A 22 10.402 7.763 -4.033 1.00 0.70 H new ATOM 0 HB2 ASP A 22 8.270 5.892 -4.704 1.00 0.84 H new ATOM 0 HB3 ASP A 22 8.615 6.937 -6.068 1.00 0.84 H new ATOM 347 N GLY A 23 7.446 9.004 -4.919 1.00 0.47 N ATOM 348 CA GLY A 23 6.775 10.160 -5.490 1.00 0.54 C ATOM 349 C GLY A 23 6.637 10.020 -7.007 1.00 0.57 C ATOM 350 O GLY A 23 6.877 10.973 -7.747 1.00 0.79 O ATOM 0 H GLY A 23 6.823 8.252 -4.623 1.00 0.47 H new ATOM 0 HA2 GLY A 23 5.788 10.271 -5.040 1.00 0.54 H new ATOM 0 HA3 GLY A 23 7.336 11.064 -5.254 1.00 0.54 H new ATOM 354 N ASP A 24 6.250 8.824 -7.426 1.00 0.52 N ATOM 355 CA ASP A 24 6.077 8.547 -8.842 1.00 0.73 C ATOM 356 C ASP A 24 4.671 7.992 -9.080 1.00 0.98 C ATOM 357 O ASP A 24 4.447 7.249 -10.035 1.00 2.01 O ATOM 358 CB ASP A 24 7.086 7.503 -9.326 1.00 0.75 C ATOM 359 CG ASP A 24 7.443 6.425 -8.302 1.00 1.11 C ATOM 360 OD1 ASP A 24 6.552 6.098 -7.488 1.00 0.83 O ATOM 361 OD2 ASP A 24 8.598 5.951 -8.355 1.00 2.03 O ATOM 0 H ASP A 24 6.051 8.036 -6.810 1.00 0.52 H new ATOM 0 HA ASP A 24 6.230 9.477 -9.389 1.00 0.73 H new ATOM 0 HB2 ASP A 24 6.686 7.018 -10.216 1.00 0.75 H new ATOM 0 HB3 ASP A 24 8.000 8.015 -9.626 1.00 0.75 H new ATOM 366 N GLY A 25 3.761 8.373 -8.196 1.00 0.50 N ATOM 367 CA GLY A 25 2.384 7.923 -8.298 1.00 0.56 C ATOM 368 C GLY A 25 2.313 6.402 -8.442 1.00 0.70 C ATOM 369 O GLY A 25 1.364 5.872 -9.019 1.00 1.15 O ATOM 0 H GLY A 25 3.951 8.989 -7.405 1.00 0.50 H new ATOM 0 HA2 GLY A 25 1.830 8.234 -7.413 1.00 0.56 H new ATOM 0 HA3 GLY A 25 1.906 8.396 -9.156 1.00 0.56 H new ATOM 373 N THR A 26 3.330 5.741 -7.908 1.00 0.47 N ATOM 374 CA THR A 26 3.395 4.291 -7.969 1.00 0.63 C ATOM 375 C THR A 26 4.104 3.736 -6.732 1.00 0.61 C ATOM 376 O THR A 26 5.289 3.992 -6.523 1.00 0.73 O ATOM 377 CB THR A 26 4.076 3.904 -9.284 1.00 0.75 C ATOM 378 OG1 THR A 26 5.108 4.874 -9.439 1.00 1.17 O ATOM 379 CG2 THR A 26 3.172 4.124 -10.498 1.00 1.35 C ATOM 0 H THR A 26 4.116 6.183 -7.431 1.00 0.47 H new ATOM 0 HA THR A 26 2.398 3.850 -7.959 1.00 0.63 H new ATOM 0 HB THR A 26 4.379 2.858 -9.242 1.00 0.75 H new ATOM 0 HG1 THR A 26 4.791 5.599 -10.017 1.00 1.17 H new ATOM 0 HG21 THR A 26 3.703 3.834 -11.405 1.00 1.35 H new ATOM 0 HG22 THR A 26 2.272 3.518 -10.396 1.00 1.35 H new ATOM 0 HG23 THR A 26 2.896 5.177 -10.560 1.00 1.35 H new ATOM 387 N ILE A 27 3.348 2.986 -5.943 1.00 0.54 N ATOM 388 CA ILE A 27 3.888 2.393 -4.732 1.00 0.54 C ATOM 389 C ILE A 27 4.610 1.091 -5.085 1.00 0.54 C ATOM 390 O ILE A 27 3.969 0.071 -5.339 1.00 0.91 O ATOM 391 CB ILE A 27 2.789 2.222 -3.682 1.00 0.63 C ATOM 392 CG1 ILE A 27 2.561 3.522 -2.909 1.00 0.57 C ATOM 393 CG2 ILE A 27 3.097 1.047 -2.751 1.00 0.77 C ATOM 394 CD1 ILE A 27 1.743 4.516 -3.735 1.00 0.75 C ATOM 0 H ILE A 27 2.366 2.776 -6.119 1.00 0.54 H new ATOM 0 HA ILE A 27 4.627 3.055 -4.281 1.00 0.54 H new ATOM 0 HB ILE A 27 1.858 1.988 -4.198 1.00 0.63 H new ATOM 0 HG12 ILE A 27 2.043 3.307 -1.975 1.00 0.57 H new ATOM 0 HG13 ILE A 27 3.521 3.966 -2.646 1.00 0.57 H new ATOM 0 HG21 ILE A 27 2.300 0.948 -2.014 1.00 0.77 H new ATOM 0 HG22 ILE A 27 3.168 0.129 -3.335 1.00 0.77 H new ATOM 0 HG23 ILE A 27 4.043 1.226 -2.240 1.00 0.77 H new ATOM 0 HD11 ILE A 27 1.596 5.431 -3.162 1.00 0.75 H new ATOM 0 HD12 ILE A 27 2.275 4.747 -4.657 1.00 0.75 H new ATOM 0 HD13 ILE A 27 0.774 4.079 -3.975 1.00 0.75 H new ATOM 406 N THR A 28 5.932 1.167 -5.090 1.00 0.25 N ATOM 407 CA THR A 28 6.748 0.007 -5.408 1.00 0.28 C ATOM 408 C THR A 28 6.827 -0.935 -4.205 1.00 0.28 C ATOM 409 O THR A 28 6.753 -0.493 -3.059 1.00 0.32 O ATOM 410 CB THR A 28 8.115 0.505 -5.880 1.00 0.34 C ATOM 411 OG1 THR A 28 7.845 1.119 -7.137 1.00 0.44 O ATOM 412 CG2 THR A 28 9.069 -0.641 -6.223 1.00 0.42 C ATOM 0 H THR A 28 6.459 2.014 -4.879 1.00 0.25 H new ATOM 0 HA THR A 28 6.305 -0.580 -6.212 1.00 0.28 H new ATOM 0 HB THR A 28 8.561 1.129 -5.106 1.00 0.34 H new ATOM 0 HG1 THR A 28 8.678 1.472 -7.514 1.00 0.44 H new ATOM 0 HG21 THR A 28 10.024 -0.233 -6.552 1.00 0.42 H new ATOM 0 HG22 THR A 28 9.224 -1.262 -5.340 1.00 0.42 H new ATOM 0 HG23 THR A 28 8.639 -1.246 -7.021 1.00 0.42 H new ATOM 420 N THR A 29 6.975 -2.217 -4.506 1.00 0.32 N ATOM 421 CA THR A 29 7.065 -3.225 -3.463 1.00 0.40 C ATOM 422 C THR A 29 7.951 -2.731 -2.318 1.00 0.42 C ATOM 423 O THR A 29 7.741 -3.098 -1.163 1.00 0.44 O ATOM 424 CB THR A 29 7.565 -4.522 -4.102 1.00 0.52 C ATOM 425 OG1 THR A 29 8.911 -4.232 -4.470 1.00 0.61 O ATOM 426 CG2 THR A 29 6.872 -4.825 -5.432 1.00 0.60 C ATOM 0 H THR A 29 7.035 -2.581 -5.457 1.00 0.32 H new ATOM 0 HA THR A 29 6.090 -3.420 -3.016 1.00 0.40 H new ATOM 0 HB THR A 29 7.405 -5.351 -3.412 1.00 0.52 H new ATOM 0 HG1 THR A 29 9.312 -5.021 -4.891 1.00 0.61 H new ATOM 0 HG21 THR A 29 7.264 -5.756 -5.843 1.00 0.60 H new ATOM 0 HG22 THR A 29 5.799 -4.924 -5.269 1.00 0.60 H new ATOM 0 HG23 THR A 29 7.059 -4.012 -6.133 1.00 0.60 H new ATOM 434 N LYS A 30 8.923 -1.906 -2.678 1.00 0.70 N ATOM 435 CA LYS A 30 9.841 -1.357 -1.695 1.00 0.87 C ATOM 436 C LYS A 30 9.097 -0.354 -0.812 1.00 0.80 C ATOM 437 O LYS A 30 9.251 -0.362 0.409 1.00 0.81 O ATOM 438 CB LYS A 30 11.076 -0.772 -2.384 1.00 1.18 C ATOM 439 CG LYS A 30 12.039 -1.880 -2.816 1.00 1.53 C ATOM 440 CD LYS A 30 13.221 -1.304 -3.599 1.00 1.45 C ATOM 441 CE LYS A 30 14.257 -2.388 -3.902 1.00 2.94 C ATOM 442 NZ LYS A 30 15.623 -1.817 -3.891 1.00 3.41 N ATOM 0 H LYS A 30 9.095 -1.604 -3.637 1.00 0.70 H new ATOM 0 HA LYS A 30 10.213 -2.145 -1.039 1.00 0.87 H new ATOM 0 HB2 LYS A 30 10.770 -0.191 -3.254 1.00 1.18 H new ATOM 0 HB3 LYS A 30 11.585 -0.087 -1.706 1.00 1.18 H new ATOM 0 HG2 LYS A 30 12.405 -2.412 -1.938 1.00 1.53 H new ATOM 0 HG3 LYS A 30 11.510 -2.607 -3.432 1.00 1.53 H new ATOM 0 HD2 LYS A 30 12.865 -0.865 -4.531 1.00 1.45 H new ATOM 0 HD3 LYS A 30 13.686 -0.502 -3.026 1.00 1.45 H new ATOM 0 HE2 LYS A 30 14.184 -3.186 -3.163 1.00 2.94 H new ATOM 0 HE3 LYS A 30 14.051 -2.835 -4.875 1.00 2.94 H new ATOM 0 HZ1 LYS A 30 16.314 -2.566 -4.098 1.00 3.41 H new ATOM 0 HZ2 LYS A 30 15.693 -1.071 -4.613 1.00 3.41 H new ATOM 0 HZ3 LYS A 30 15.822 -1.412 -2.954 1.00 3.41 H new ATOM 456 N GLU A 31 8.306 0.486 -1.463 1.00 0.81 N ATOM 457 CA GLU A 31 7.537 1.493 -0.751 1.00 0.89 C ATOM 458 C GLU A 31 6.666 0.837 0.322 1.00 0.68 C ATOM 459 O GLU A 31 6.446 1.412 1.386 1.00 0.75 O ATOM 460 CB GLU A 31 6.686 2.318 -1.719 1.00 1.07 C ATOM 461 CG GLU A 31 7.406 3.608 -2.119 1.00 1.62 C ATOM 462 CD GLU A 31 7.673 3.642 -3.626 1.00 0.74 C ATOM 463 OE1 GLU A 31 6.688 3.831 -4.372 1.00 1.63 O ATOM 464 OE2 GLU A 31 8.855 3.478 -3.996 1.00 1.96 O ATOM 0 H GLU A 31 8.181 0.490 -2.475 1.00 0.81 H new ATOM 0 HA GLU A 31 8.233 2.173 -0.260 1.00 0.89 H new ATOM 0 HB2 GLU A 31 6.467 1.729 -2.609 1.00 1.07 H new ATOM 0 HB3 GLU A 31 5.731 2.560 -1.254 1.00 1.07 H new ATOM 0 HG2 GLU A 31 6.802 4.469 -1.833 1.00 1.62 H new ATOM 0 HG3 GLU A 31 8.349 3.686 -1.577 1.00 1.62 H new ATOM 471 N LEU A 32 6.193 -0.360 0.004 1.00 0.50 N ATOM 472 CA LEU A 32 5.350 -1.101 0.927 1.00 0.45 C ATOM 473 C LEU A 32 6.199 -1.593 2.101 1.00 0.38 C ATOM 474 O LEU A 32 5.937 -1.241 3.251 1.00 0.49 O ATOM 475 CB LEU A 32 4.607 -2.219 0.194 1.00 0.42 C ATOM 476 CG LEU A 32 3.699 -3.098 1.056 1.00 0.58 C ATOM 477 CD1 LEU A 32 2.603 -2.265 1.724 1.00 2.03 C ATOM 478 CD2 LEU A 32 3.122 -4.257 0.241 1.00 2.29 C ATOM 0 H LEU A 32 6.378 -0.835 -0.880 1.00 0.50 H new ATOM 0 HA LEU A 32 4.576 -0.454 1.341 1.00 0.45 H new ATOM 0 HB2 LEU A 32 4.003 -1.770 -0.595 1.00 0.42 H new ATOM 0 HB3 LEU A 32 5.343 -2.859 -0.293 1.00 0.42 H new ATOM 0 HG LEU A 32 4.302 -3.534 1.852 1.00 0.58 H new ATOM 0 HD11 LEU A 32 1.972 -2.914 2.331 1.00 2.03 H new ATOM 0 HD12 LEU A 32 3.059 -1.506 2.359 1.00 2.03 H new ATOM 0 HD13 LEU A 32 1.996 -1.781 0.959 1.00 2.03 H new ATOM 0 HD21 LEU A 32 2.480 -4.866 0.878 1.00 2.29 H new ATOM 0 HD22 LEU A 32 2.538 -3.862 -0.590 1.00 2.29 H new ATOM 0 HD23 LEU A 32 3.936 -4.870 -0.146 1.00 2.29 H new ATOM 490 N GLY A 33 7.197 -2.399 1.772 1.00 0.38 N ATOM 491 CA GLY A 33 8.085 -2.943 2.785 1.00 0.48 C ATOM 492 C GLY A 33 8.739 -1.825 3.599 1.00 0.49 C ATOM 493 O GLY A 33 9.022 -1.997 4.783 1.00 0.60 O ATOM 0 H GLY A 33 7.411 -2.689 0.818 1.00 0.38 H new ATOM 0 HA2 GLY A 33 7.525 -3.601 3.449 1.00 0.48 H new ATOM 0 HA3 GLY A 33 8.856 -3.550 2.310 1.00 0.48 H new ATOM 497 N THR A 34 8.962 -0.702 2.930 1.00 0.43 N ATOM 498 CA THR A 34 9.577 0.444 3.576 1.00 0.47 C ATOM 499 C THR A 34 8.638 1.028 4.634 1.00 0.47 C ATOM 500 O THR A 34 9.001 1.126 5.805 1.00 0.64 O ATOM 501 CB THR A 34 9.966 1.447 2.488 1.00 0.49 C ATOM 502 OG1 THR A 34 10.981 0.778 1.745 1.00 0.60 O ATOM 503 CG2 THR A 34 10.672 2.681 3.055 1.00 0.49 C ATOM 0 H THR A 34 8.727 -0.563 1.947 1.00 0.43 H new ATOM 0 HA THR A 34 10.481 0.158 4.113 1.00 0.47 H new ATOM 0 HB THR A 34 9.073 1.757 1.944 1.00 0.49 H new ATOM 0 HG1 THR A 34 10.574 0.297 0.995 1.00 0.60 H new ATOM 0 HG21 THR A 34 10.926 3.360 2.242 1.00 0.49 H new ATOM 0 HG22 THR A 34 10.011 3.188 3.758 1.00 0.49 H new ATOM 0 HG23 THR A 34 11.582 2.375 3.570 1.00 0.49 H new ATOM 511 N VAL A 35 7.450 1.402 4.182 1.00 0.38 N ATOM 512 CA VAL A 35 6.456 1.974 5.075 1.00 0.43 C ATOM 513 C VAL A 35 6.270 1.052 6.281 1.00 0.41 C ATOM 514 O VAL A 35 6.312 1.504 7.425 1.00 0.45 O ATOM 515 CB VAL A 35 5.155 2.231 4.313 1.00 0.51 C ATOM 516 CG1 VAL A 35 4.067 2.761 5.249 1.00 1.11 C ATOM 517 CG2 VAL A 35 5.385 3.189 3.142 1.00 1.43 C ATOM 0 H VAL A 35 7.153 1.320 3.210 1.00 0.38 H new ATOM 0 HA VAL A 35 6.792 2.940 5.453 1.00 0.43 H new ATOM 0 HB VAL A 35 4.812 1.280 3.905 1.00 0.51 H new ATOM 0 HG11 VAL A 35 3.153 2.935 4.682 1.00 1.11 H new ATOM 0 HG12 VAL A 35 3.874 2.029 6.033 1.00 1.11 H new ATOM 0 HG13 VAL A 35 4.399 3.697 5.699 1.00 1.11 H new ATOM 0 HG21 VAL A 35 4.444 3.355 2.617 1.00 1.43 H new ATOM 0 HG22 VAL A 35 5.763 4.140 3.518 1.00 1.43 H new ATOM 0 HG23 VAL A 35 6.112 2.756 2.455 1.00 1.43 H new ATOM 527 N MET A 36 6.069 -0.224 5.986 1.00 0.41 N ATOM 528 CA MET A 36 5.876 -1.213 7.032 1.00 0.43 C ATOM 529 C MET A 36 6.777 -0.922 8.234 1.00 0.42 C ATOM 530 O MET A 36 6.291 -0.740 9.349 1.00 0.49 O ATOM 531 CB MET A 36 6.192 -2.606 6.483 1.00 0.54 C ATOM 532 CG MET A 36 5.120 -3.060 5.490 1.00 0.68 C ATOM 533 SD MET A 36 3.724 -3.741 6.369 1.00 0.89 S ATOM 534 CE MET A 36 2.694 -4.219 4.992 1.00 2.22 C ATOM 0 H MET A 36 6.036 -0.596 5.037 1.00 0.41 H new ATOM 0 HA MET A 36 4.838 -1.169 7.360 1.00 0.43 H new ATOM 0 HB2 MET A 36 7.166 -2.595 5.993 1.00 0.54 H new ATOM 0 HB3 MET A 36 6.257 -3.319 7.305 1.00 0.54 H new ATOM 0 HG2 MET A 36 4.799 -2.217 4.878 1.00 0.68 H new ATOM 0 HG3 MET A 36 5.533 -3.807 4.812 1.00 0.68 H new ATOM 0 HE1 MET A 36 1.772 -3.637 5.008 1.00 2.22 H new ATOM 0 HE2 MET A 36 3.225 -4.032 4.059 1.00 2.22 H new ATOM 0 HE3 MET A 36 2.455 -5.280 5.068 1.00 2.22 H new ATOM 544 N ARG A 37 8.074 -0.888 7.967 1.00 0.50 N ATOM 545 CA ARG A 37 9.047 -0.622 9.013 1.00 0.65 C ATOM 546 C ARG A 37 8.745 0.715 9.692 1.00 0.69 C ATOM 547 O ARG A 37 8.815 0.824 10.915 1.00 0.89 O ATOM 548 CB ARG A 37 10.469 -0.589 8.447 1.00 0.89 C ATOM 549 CG ARG A 37 11.012 -2.005 8.247 1.00 1.82 C ATOM 550 CD ARG A 37 11.520 -2.201 6.817 1.00 2.49 C ATOM 551 NE ARG A 37 12.902 -1.686 6.695 1.00 2.57 N ATOM 552 CZ ARG A 37 14.000 -2.426 6.899 1.00 3.92 C ATOM 553 NH1 ARG A 37 13.885 -3.718 7.235 1.00 5.37 N ATOM 554 NH2 ARG A 37 15.214 -1.875 6.766 1.00 4.40 N ATOM 0 H ARG A 37 8.474 -1.040 7.041 1.00 0.50 H new ATOM 0 HA ARG A 37 8.977 -1.428 9.743 1.00 0.65 H new ATOM 0 HB2 ARG A 37 10.474 -0.056 7.496 1.00 0.89 H new ATOM 0 HB3 ARG A 37 11.121 -0.038 9.124 1.00 0.89 H new ATOM 0 HG2 ARG A 37 11.821 -2.191 8.953 1.00 1.82 H new ATOM 0 HG3 ARG A 37 10.229 -2.732 8.461 1.00 1.82 H new ATOM 0 HD2 ARG A 37 11.493 -3.259 6.555 1.00 2.49 H new ATOM 0 HD3 ARG A 37 10.867 -1.682 6.116 1.00 2.49 H new ATOM 0 HE ARG A 37 13.026 -0.706 6.440 1.00 2.57 H new ATOM 0 HH11 ARG A 37 12.961 -4.139 7.336 1.00 5.37 H new ATOM 0 HH12 ARG A 37 14.721 -4.281 7.390 1.00 5.37 H new ATOM 0 HH21 ARG A 37 15.302 -0.892 6.509 1.00 4.40 H new ATOM 0 HH22 ARG A 37 16.050 -2.439 6.921 1.00 4.40 H new ATOM 568 N SER A 38 8.415 1.699 8.868 1.00 0.65 N ATOM 569 CA SER A 38 8.102 3.025 9.374 1.00 0.86 C ATOM 570 C SER A 38 7.259 2.914 10.647 1.00 0.83 C ATOM 571 O SER A 38 7.314 3.788 11.510 1.00 1.02 O ATOM 572 CB SER A 38 7.366 3.856 8.322 1.00 1.02 C ATOM 573 OG SER A 38 7.399 5.249 8.623 1.00 1.56 O ATOM 0 H SER A 38 8.358 1.605 7.854 1.00 0.65 H new ATOM 0 HA SER A 38 9.038 3.531 9.608 1.00 0.86 H new ATOM 0 HB2 SER A 38 7.817 3.686 7.345 1.00 1.02 H new ATOM 0 HB3 SER A 38 6.330 3.524 8.257 1.00 1.02 H new ATOM 0 HG SER A 38 6.920 5.745 7.927 1.00 1.56 H new ATOM 579 N LEU A 39 6.500 1.830 10.723 1.00 0.68 N ATOM 580 CA LEU A 39 5.648 1.594 11.875 1.00 0.80 C ATOM 581 C LEU A 39 6.473 0.949 12.991 1.00 0.87 C ATOM 582 O LEU A 39 6.419 1.386 14.140 1.00 1.63 O ATOM 583 CB LEU A 39 4.416 0.780 11.473 1.00 0.82 C ATOM 584 CG LEU A 39 3.431 1.476 10.530 1.00 0.87 C ATOM 585 CD1 LEU A 39 2.421 0.478 9.960 1.00 1.09 C ATOM 586 CD2 LEU A 39 2.745 2.652 11.226 1.00 1.02 C ATOM 0 H LEU A 39 6.458 1.106 10.006 1.00 0.68 H new ATOM 0 HA LEU A 39 5.265 2.537 12.265 1.00 0.80 H new ATOM 0 HB2 LEU A 39 4.753 -0.142 10.999 1.00 0.82 H new ATOM 0 HB3 LEU A 39 3.881 0.495 12.379 1.00 0.82 H new ATOM 0 HG LEU A 39 3.992 1.883 9.688 1.00 0.87 H new ATOM 0 HD11 LEU A 39 1.733 0.998 9.293 1.00 1.09 H new ATOM 0 HD12 LEU A 39 2.949 -0.297 9.404 1.00 1.09 H new ATOM 0 HD13 LEU A 39 1.861 0.021 10.776 1.00 1.09 H new ATOM 0 HD21 LEU A 39 2.051 3.129 10.535 1.00 1.02 H new ATOM 0 HD22 LEU A 39 2.199 2.291 12.097 1.00 1.02 H new ATOM 0 HD23 LEU A 39 3.496 3.376 11.543 1.00 1.02 H new ATOM 598 N GLY A 40 7.217 -0.080 12.613 1.00 0.71 N ATOM 599 CA GLY A 40 8.053 -0.789 13.568 1.00 0.67 C ATOM 600 C GLY A 40 8.424 -2.178 13.045 1.00 0.75 C ATOM 601 O GLY A 40 9.575 -2.599 13.154 1.00 1.74 O ATOM 0 H GLY A 40 7.259 -0.440 11.659 1.00 0.71 H new ATOM 0 HA2 GLY A 40 8.959 -0.215 13.760 1.00 0.67 H new ATOM 0 HA3 GLY A 40 7.527 -0.883 14.518 1.00 0.67 H new ATOM 605 N GLN A 41 7.428 -2.852 12.489 1.00 0.91 N ATOM 606 CA GLN A 41 7.635 -4.185 11.949 1.00 0.82 C ATOM 607 C GLN A 41 8.911 -4.223 11.104 1.00 0.91 C ATOM 608 O GLN A 41 9.525 -3.187 10.854 1.00 1.69 O ATOM 609 CB GLN A 41 6.424 -4.641 11.133 1.00 0.74 C ATOM 610 CG GLN A 41 5.920 -3.517 10.226 1.00 1.84 C ATOM 611 CD GLN A 41 4.399 -3.374 10.323 1.00 2.92 C ATOM 612 OE1 GLN A 41 3.659 -3.698 9.409 1.00 4.07 O ATOM 613 NE2 GLN A 41 3.977 -2.871 11.480 1.00 3.42 N ATOM 0 H GLN A 41 6.475 -2.500 12.401 1.00 0.91 H new ATOM 0 HA GLN A 41 7.752 -4.879 12.782 1.00 0.82 H new ATOM 0 HB2 GLN A 41 6.693 -5.507 10.529 1.00 0.74 H new ATOM 0 HB3 GLN A 41 5.626 -4.956 11.805 1.00 0.74 H new ATOM 0 HG2 GLN A 41 6.396 -2.577 10.507 1.00 1.84 H new ATOM 0 HG3 GLN A 41 6.204 -3.722 9.194 1.00 1.84 H new ATOM 0 HE21 GLN A 41 4.651 -2.621 12.203 1.00 3.42 H new ATOM 0 HE22 GLN A 41 2.979 -2.736 11.644 1.00 3.42 H new ATOM 622 N ASN A 42 9.271 -5.428 10.688 1.00 1.02 N ATOM 623 CA ASN A 42 10.462 -5.615 9.877 1.00 1.00 C ATOM 624 C ASN A 42 10.225 -6.756 8.885 1.00 0.81 C ATOM 625 O ASN A 42 10.942 -7.755 8.901 1.00 0.85 O ATOM 626 CB ASN A 42 11.667 -5.985 10.744 1.00 1.26 C ATOM 627 CG ASN A 42 11.766 -5.067 11.965 1.00 2.79 C ATOM 628 OD1 ASN A 42 11.656 -5.492 13.103 1.00 4.64 O ATOM 629 ND2 ASN A 42 11.979 -3.789 11.665 1.00 2.30 N ATOM 0 H ASN A 42 8.759 -6.285 10.897 1.00 1.02 H new ATOM 0 HA ASN A 42 10.666 -4.679 9.357 1.00 1.00 H new ATOM 0 HB2 ASN A 42 11.581 -7.022 11.070 1.00 1.26 H new ATOM 0 HB3 ASN A 42 12.581 -5.911 10.154 1.00 1.26 H new ATOM 0 HD21 ASN A 42 12.060 -3.097 12.410 1.00 2.30 H new ATOM 0 HD22 ASN A 42 12.061 -3.501 10.690 1.00 2.30 H new ATOM 636 N PRO A 43 9.189 -6.564 8.025 1.00 0.64 N ATOM 637 CA PRO A 43 8.849 -7.565 7.028 1.00 0.52 C ATOM 638 C PRO A 43 9.855 -7.555 5.875 1.00 0.47 C ATOM 639 O PRO A 43 10.714 -6.678 5.804 1.00 0.55 O ATOM 640 CB PRO A 43 7.436 -7.217 6.588 1.00 0.49 C ATOM 641 CG PRO A 43 7.213 -5.773 7.006 1.00 0.54 C ATOM 642 CD PRO A 43 8.319 -5.393 7.978 1.00 0.66 C ATOM 0 HA PRO A 43 8.891 -8.581 7.420 1.00 0.52 H new ATOM 0 HB2 PRO A 43 7.323 -7.333 5.510 1.00 0.49 H new ATOM 0 HB3 PRO A 43 6.707 -7.877 7.058 1.00 0.49 H new ATOM 0 HG2 PRO A 43 7.228 -5.117 6.136 1.00 0.54 H new ATOM 0 HG3 PRO A 43 6.236 -5.658 7.475 1.00 0.54 H new ATOM 0 HD2 PRO A 43 8.860 -4.511 7.637 1.00 0.66 H new ATOM 0 HD3 PRO A 43 7.917 -5.159 8.964 1.00 0.66 H new ATOM 650 N THR A 44 9.714 -8.541 5.001 1.00 0.41 N ATOM 651 CA THR A 44 10.599 -8.656 3.855 1.00 0.42 C ATOM 652 C THR A 44 9.829 -8.401 2.558 1.00 0.35 C ATOM 653 O THR A 44 8.687 -8.836 2.414 1.00 0.38 O ATOM 654 CB THR A 44 11.262 -10.034 3.906 1.00 0.49 C ATOM 655 OG1 THR A 44 10.263 -10.879 4.472 1.00 0.50 O ATOM 656 CG2 THR A 44 12.413 -10.094 4.912 1.00 0.61 C ATOM 0 H THR A 44 9.000 -9.267 5.064 1.00 0.41 H new ATOM 0 HA THR A 44 11.384 -7.900 3.884 1.00 0.42 H new ATOM 0 HB THR A 44 11.633 -10.295 2.915 1.00 0.49 H new ATOM 0 HG1 THR A 44 10.608 -11.794 4.540 1.00 0.50 H new ATOM 0 HG21 THR A 44 12.848 -11.093 4.908 1.00 0.61 H new ATOM 0 HG22 THR A 44 13.175 -9.365 4.637 1.00 0.61 H new ATOM 0 HG23 THR A 44 12.037 -9.866 5.909 1.00 0.61 H new ATOM 664 N GLU A 45 10.484 -7.696 1.647 1.00 0.43 N ATOM 665 CA GLU A 45 9.875 -7.377 0.367 1.00 0.39 C ATOM 666 C GLU A 45 9.398 -8.655 -0.327 1.00 0.35 C ATOM 667 O GLU A 45 8.555 -8.602 -1.221 1.00 0.32 O ATOM 668 CB GLU A 45 10.846 -6.599 -0.523 1.00 0.44 C ATOM 669 CG GLU A 45 12.055 -7.459 -0.899 1.00 0.50 C ATOM 670 CD GLU A 45 12.193 -7.577 -2.418 1.00 1.81 C ATOM 671 OE1 GLU A 45 11.138 -7.696 -3.077 1.00 3.40 O ATOM 672 OE2 GLU A 45 13.352 -7.545 -2.886 1.00 2.41 O ATOM 0 H GLU A 45 11.431 -7.337 1.770 1.00 0.43 H new ATOM 0 HA GLU A 45 9.009 -6.740 0.547 1.00 0.39 H new ATOM 0 HB2 GLU A 45 10.333 -6.271 -1.427 1.00 0.44 H new ATOM 0 HB3 GLU A 45 11.181 -5.701 -0.004 1.00 0.44 H new ATOM 0 HG2 GLU A 45 12.961 -7.021 -0.481 1.00 0.50 H new ATOM 0 HG3 GLU A 45 11.950 -8.452 -0.462 1.00 0.50 H new ATOM 679 N ALA A 46 9.958 -9.772 0.112 1.00 0.39 N ATOM 680 CA ALA A 46 9.600 -11.061 -0.456 1.00 0.39 C ATOM 681 C ALA A 46 8.145 -11.381 -0.107 1.00 0.34 C ATOM 682 O ALA A 46 7.318 -11.575 -0.997 1.00 0.36 O ATOM 683 CB ALA A 46 10.570 -12.130 0.053 1.00 0.47 C ATOM 0 H ALA A 46 10.657 -9.812 0.854 1.00 0.39 H new ATOM 0 HA ALA A 46 9.681 -11.037 -1.543 1.00 0.39 H new ATOM 0 HB1 ALA A 46 10.302 -13.097 -0.373 1.00 0.47 H new ATOM 0 HB2 ALA A 46 11.586 -11.871 -0.245 1.00 0.47 H new ATOM 0 HB3 ALA A 46 10.514 -12.184 1.140 1.00 0.47 H new ATOM 689 N GLU A 47 7.877 -11.427 1.189 1.00 0.34 N ATOM 690 CA GLU A 47 6.536 -11.720 1.666 1.00 0.34 C ATOM 691 C GLU A 47 5.536 -10.716 1.088 1.00 0.31 C ATOM 692 O GLU A 47 4.416 -11.083 0.737 1.00 0.33 O ATOM 693 CB GLU A 47 6.487 -11.724 3.195 1.00 0.37 C ATOM 694 CG GLU A 47 6.785 -13.118 3.750 1.00 0.50 C ATOM 695 CD GLU A 47 5.500 -13.935 3.901 1.00 0.93 C ATOM 696 OE1 GLU A 47 4.577 -13.422 4.571 1.00 1.90 O ATOM 697 OE2 GLU A 47 5.469 -15.053 3.342 1.00 1.56 O ATOM 0 H GLU A 47 8.566 -11.266 1.924 1.00 0.34 H new ATOM 0 HA GLU A 47 6.259 -12.717 1.324 1.00 0.34 H new ATOM 0 HB2 GLU A 47 7.211 -11.010 3.587 1.00 0.37 H new ATOM 0 HB3 GLU A 47 5.503 -11.397 3.532 1.00 0.37 H new ATOM 0 HG2 GLU A 47 7.475 -13.638 3.085 1.00 0.50 H new ATOM 0 HG3 GLU A 47 7.280 -13.030 4.717 1.00 0.50 H new ATOM 704 N LEU A 48 5.977 -9.470 1.006 1.00 0.30 N ATOM 705 CA LEU A 48 5.135 -8.411 0.476 1.00 0.30 C ATOM 706 C LEU A 48 4.956 -8.613 -1.030 1.00 0.28 C ATOM 707 O LEU A 48 3.929 -8.236 -1.592 1.00 0.29 O ATOM 708 CB LEU A 48 5.700 -7.039 0.850 1.00 0.32 C ATOM 709 CG LEU A 48 5.428 -6.569 2.280 1.00 0.36 C ATOM 710 CD1 LEU A 48 3.931 -6.363 2.515 1.00 0.46 C ATOM 711 CD2 LEU A 48 6.042 -7.531 3.300 1.00 0.39 C ATOM 0 H LEU A 48 6.907 -9.170 1.298 1.00 0.30 H new ATOM 0 HA LEU A 48 4.142 -8.454 0.924 1.00 0.30 H new ATOM 0 HB2 LEU A 48 6.779 -7.057 0.694 1.00 0.32 H new ATOM 0 HB3 LEU A 48 5.291 -6.300 0.162 1.00 0.32 H new ATOM 0 HG LEU A 48 5.911 -5.602 2.419 1.00 0.36 H new ATOM 0 HD11 LEU A 48 3.766 -6.029 3.539 1.00 0.46 H new ATOM 0 HD12 LEU A 48 3.554 -5.610 1.823 1.00 0.46 H new ATOM 0 HD13 LEU A 48 3.404 -7.303 2.351 1.00 0.46 H new ATOM 0 HD21 LEU A 48 5.834 -7.173 4.308 1.00 0.39 H new ATOM 0 HD22 LEU A 48 5.610 -8.523 3.170 1.00 0.39 H new ATOM 0 HD23 LEU A 48 7.120 -7.582 3.149 1.00 0.39 H new ATOM 723 N GLN A 49 5.971 -9.208 -1.640 1.00 0.29 N ATOM 724 CA GLN A 49 5.938 -9.464 -3.069 1.00 0.30 C ATOM 725 C GLN A 49 4.647 -10.193 -3.448 1.00 0.28 C ATOM 726 O GLN A 49 4.066 -9.928 -4.500 1.00 0.28 O ATOM 727 CB GLN A 49 7.167 -10.261 -3.511 1.00 0.35 C ATOM 728 CG GLN A 49 7.301 -10.261 -5.036 1.00 0.36 C ATOM 729 CD GLN A 49 8.586 -10.967 -5.473 1.00 0.51 C ATOM 730 OE1 GLN A 49 9.376 -11.429 -4.667 1.00 1.08 O ATOM 731 NE2 GLN A 49 8.750 -11.025 -6.792 1.00 1.41 N ATOM 0 H GLN A 49 6.821 -9.520 -1.170 1.00 0.29 H new ATOM 0 HA GLN A 49 5.959 -8.507 -3.591 1.00 0.30 H new ATOM 0 HB2 GLN A 49 8.063 -9.832 -3.064 1.00 0.35 H new ATOM 0 HB3 GLN A 49 7.090 -11.286 -3.149 1.00 0.35 H new ATOM 0 HG2 GLN A 49 6.439 -10.759 -5.480 1.00 0.36 H new ATOM 0 HG3 GLN A 49 7.302 -9.235 -5.405 1.00 0.36 H new ATOM 0 HE21 GLN A 49 8.049 -10.618 -7.411 1.00 1.41 H new ATOM 0 HE22 GLN A 49 9.576 -11.477 -7.184 1.00 1.41 H new ATOM 740 N ASP A 50 4.236 -11.097 -2.572 1.00 0.31 N ATOM 741 CA ASP A 50 3.025 -11.866 -2.801 1.00 0.33 C ATOM 742 C ASP A 50 1.808 -10.956 -2.626 1.00 0.32 C ATOM 743 O ASP A 50 0.787 -11.145 -3.285 1.00 0.34 O ATOM 744 CB ASP A 50 2.904 -13.016 -1.799 1.00 0.39 C ATOM 745 CG ASP A 50 2.007 -14.171 -2.246 1.00 0.77 C ATOM 746 OD1 ASP A 50 2.304 -14.738 -3.320 1.00 2.24 O ATOM 747 OD2 ASP A 50 1.044 -14.462 -1.504 1.00 1.36 O ATOM 0 H ASP A 50 4.721 -11.315 -1.701 1.00 0.31 H new ATOM 0 HA ASP A 50 3.070 -12.272 -3.811 1.00 0.33 H new ATOM 0 HB2 ASP A 50 3.901 -13.408 -1.596 1.00 0.39 H new ATOM 0 HB3 ASP A 50 2.520 -12.620 -0.859 1.00 0.39 H new ATOM 752 N MET A 51 1.956 -9.988 -1.734 1.00 0.32 N ATOM 753 CA MET A 51 0.881 -9.048 -1.463 1.00 0.34 C ATOM 754 C MET A 51 0.675 -8.097 -2.644 1.00 0.34 C ATOM 755 O MET A 51 -0.412 -8.039 -3.216 1.00 0.38 O ATOM 756 CB MET A 51 1.214 -8.239 -0.208 1.00 0.37 C ATOM 757 CG MET A 51 0.574 -8.864 1.033 1.00 0.56 C ATOM 758 SD MET A 51 1.755 -8.917 2.369 1.00 2.47 S ATOM 759 CE MET A 51 1.763 -10.669 2.709 1.00 3.36 C ATOM 0 H MET A 51 2.804 -9.834 -1.189 1.00 0.32 H new ATOM 0 HA MET A 51 -0.039 -9.611 -1.309 1.00 0.34 H new ATOM 0 HB2 MET A 51 2.295 -8.190 -0.079 1.00 0.37 H new ATOM 0 HB3 MET A 51 0.861 -7.215 -0.327 1.00 0.37 H new ATOM 0 HG2 MET A 51 -0.300 -8.285 1.332 1.00 0.56 H new ATOM 0 HG3 MET A 51 0.226 -9.871 0.804 1.00 0.56 H new ATOM 0 HE1 MET A 51 2.455 -10.878 3.525 1.00 3.36 H new ATOM 0 HE2 MET A 51 0.760 -10.989 2.992 1.00 3.36 H new ATOM 0 HE3 MET A 51 2.079 -11.211 1.818 1.00 3.36 H new ATOM 769 N ILE A 52 1.736 -7.375 -2.973 1.00 0.30 N ATOM 770 CA ILE A 52 1.684 -6.429 -4.075 1.00 0.32 C ATOM 771 C ILE A 52 1.038 -7.101 -5.288 1.00 0.30 C ATOM 772 O ILE A 52 0.143 -6.533 -5.913 1.00 0.28 O ATOM 773 CB ILE A 52 3.076 -5.859 -4.357 1.00 0.32 C ATOM 774 CG1 ILE A 52 4.096 -6.980 -4.565 1.00 0.26 C ATOM 775 CG2 ILE A 52 3.506 -4.890 -3.254 1.00 0.41 C ATOM 776 CD1 ILE A 52 4.192 -7.367 -6.043 1.00 0.32 C ATOM 0 H ILE A 52 2.636 -7.426 -2.496 1.00 0.30 H new ATOM 0 HA ILE A 52 1.061 -5.574 -3.814 1.00 0.32 H new ATOM 0 HB ILE A 52 3.030 -5.290 -5.285 1.00 0.32 H new ATOM 0 HG12 ILE A 52 5.073 -6.658 -4.205 1.00 0.26 H new ATOM 0 HG13 ILE A 52 3.810 -7.851 -3.975 1.00 0.26 H new ATOM 0 HG21 ILE A 52 4.498 -4.500 -3.479 1.00 0.41 H new ATOM 0 HG22 ILE A 52 2.796 -4.065 -3.197 1.00 0.41 H new ATOM 0 HG23 ILE A 52 3.530 -5.414 -2.299 1.00 0.41 H new ATOM 0 HD11 ILE A 52 4.924 -8.166 -6.163 1.00 0.32 H new ATOM 0 HD12 ILE A 52 3.219 -7.711 -6.393 1.00 0.32 H new ATOM 0 HD13 ILE A 52 4.502 -6.500 -6.627 1.00 0.32 H new ATOM 788 N ASN A 53 1.516 -8.300 -5.585 1.00 0.37 N ATOM 789 CA ASN A 53 0.995 -9.055 -6.712 1.00 0.38 C ATOM 790 C ASN A 53 -0.494 -9.330 -6.493 1.00 0.37 C ATOM 791 O ASN A 53 -1.274 -9.341 -7.444 1.00 0.36 O ATOM 792 CB ASN A 53 1.709 -10.402 -6.850 1.00 0.46 C ATOM 793 CG ASN A 53 1.920 -10.763 -8.322 1.00 0.89 C ATOM 794 OD1 ASN A 53 1.381 -10.142 -9.223 1.00 1.33 O ATOM 795 ND2 ASN A 53 2.732 -11.798 -8.514 1.00 1.34 N ATOM 0 H ASN A 53 2.258 -8.768 -5.065 1.00 0.37 H new ATOM 0 HA ASN A 53 1.157 -8.466 -7.615 1.00 0.38 H new ATOM 0 HB2 ASN A 53 2.672 -10.361 -6.340 1.00 0.46 H new ATOM 0 HB3 ASN A 53 1.123 -11.180 -6.362 1.00 0.46 H new ATOM 0 HD21 ASN A 53 2.937 -12.117 -9.461 1.00 1.34 H new ATOM 0 HD22 ASN A 53 3.150 -12.273 -7.714 1.00 1.34 H new ATOM 802 N GLU A 54 -0.844 -9.545 -5.233 1.00 0.40 N ATOM 803 CA GLU A 54 -2.226 -9.818 -4.877 1.00 0.44 C ATOM 804 C GLU A 54 -3.078 -8.560 -5.052 1.00 0.40 C ATOM 805 O GLU A 54 -4.027 -8.553 -5.836 1.00 0.41 O ATOM 806 CB GLU A 54 -2.327 -10.355 -3.447 1.00 0.53 C ATOM 807 CG GLU A 54 -3.789 -10.538 -3.033 1.00 0.53 C ATOM 808 CD GLU A 54 -4.232 -11.991 -3.215 1.00 0.79 C ATOM 809 OE1 GLU A 54 -4.069 -12.760 -2.243 1.00 1.88 O ATOM 810 OE2 GLU A 54 -4.724 -12.300 -4.321 1.00 2.13 O ATOM 0 H GLU A 54 -0.195 -9.536 -4.446 1.00 0.40 H new ATOM 0 HA GLU A 54 -2.609 -10.588 -5.547 1.00 0.44 H new ATOM 0 HB2 GLU A 54 -1.803 -11.308 -3.374 1.00 0.53 H new ATOM 0 HB3 GLU A 54 -1.834 -9.667 -2.760 1.00 0.53 H new ATOM 0 HG2 GLU A 54 -3.915 -10.243 -1.991 1.00 0.53 H new ATOM 0 HG3 GLU A 54 -4.424 -9.883 -3.629 1.00 0.53 H new ATOM 817 N VAL A 55 -2.710 -7.526 -4.310 1.00 0.36 N ATOM 818 CA VAL A 55 -3.429 -6.265 -4.374 1.00 0.36 C ATOM 819 C VAL A 55 -3.441 -5.762 -5.819 1.00 0.32 C ATOM 820 O VAL A 55 -4.487 -5.370 -6.335 1.00 0.47 O ATOM 821 CB VAL A 55 -2.814 -5.262 -3.397 1.00 0.37 C ATOM 822 CG1 VAL A 55 -2.490 -5.928 -2.058 1.00 0.53 C ATOM 823 CG2 VAL A 55 -1.570 -4.604 -3.998 1.00 0.28 C ATOM 0 H VAL A 55 -1.923 -7.536 -3.661 1.00 0.36 H new ATOM 0 HA VAL A 55 -4.467 -6.401 -4.069 1.00 0.36 H new ATOM 0 HB VAL A 55 -3.550 -4.480 -3.212 1.00 0.37 H new ATOM 0 HG11 VAL A 55 -2.054 -5.193 -1.382 1.00 0.53 H new ATOM 0 HG12 VAL A 55 -3.405 -6.327 -1.619 1.00 0.53 H new ATOM 0 HG13 VAL A 55 -1.780 -6.740 -2.218 1.00 0.53 H new ATOM 0 HG21 VAL A 55 -1.152 -3.895 -3.283 1.00 0.28 H new ATOM 0 HG22 VAL A 55 -0.828 -5.369 -4.226 1.00 0.28 H new ATOM 0 HG23 VAL A 55 -1.843 -4.078 -4.913 1.00 0.28 H new ATOM 833 N ASP A 56 -2.266 -5.790 -6.431 1.00 0.23 N ATOM 834 CA ASP A 56 -2.128 -5.342 -7.807 1.00 0.24 C ATOM 835 C ASP A 56 -3.211 -6.001 -8.664 1.00 0.27 C ATOM 836 O ASP A 56 -3.146 -7.198 -8.941 1.00 0.33 O ATOM 837 CB ASP A 56 -0.766 -5.736 -8.380 1.00 0.33 C ATOM 838 CG ASP A 56 -0.508 -5.269 -9.814 1.00 0.49 C ATOM 839 OD1 ASP A 56 -0.085 -4.103 -9.964 1.00 0.63 O ATOM 840 OD2 ASP A 56 -0.741 -6.089 -10.728 1.00 0.80 O ATOM 0 H ASP A 56 -1.401 -6.116 -6.000 1.00 0.23 H new ATOM 0 HA ASP A 56 -2.224 -4.256 -7.820 1.00 0.24 H new ATOM 0 HB2 ASP A 56 0.014 -5.330 -7.736 1.00 0.33 H new ATOM 0 HB3 ASP A 56 -0.674 -6.822 -8.345 1.00 0.33 H new ATOM 845 N ALA A 57 -4.181 -5.190 -9.061 1.00 0.34 N ATOM 846 CA ALA A 57 -5.276 -5.680 -9.882 1.00 0.43 C ATOM 847 C ALA A 57 -4.980 -5.378 -11.352 1.00 0.46 C ATOM 848 O ALA A 57 -5.108 -6.253 -12.207 1.00 0.53 O ATOM 849 CB ALA A 57 -6.588 -5.051 -9.410 1.00 0.54 C ATOM 0 H ALA A 57 -4.232 -4.198 -8.830 1.00 0.34 H new ATOM 0 HA ALA A 57 -5.378 -6.761 -9.782 1.00 0.43 H new ATOM 0 HB1 ALA A 57 -7.409 -5.418 -10.025 1.00 0.54 H new ATOM 0 HB2 ALA A 57 -6.766 -5.320 -8.369 1.00 0.54 H new ATOM 0 HB3 ALA A 57 -6.524 -3.967 -9.499 1.00 0.54 H new ATOM 855 N ASP A 58 -4.590 -4.136 -11.601 1.00 0.48 N ATOM 856 CA ASP A 58 -4.275 -3.708 -12.953 1.00 0.54 C ATOM 857 C ASP A 58 -3.364 -4.744 -13.613 1.00 0.54 C ATOM 858 O ASP A 58 -3.400 -4.924 -14.829 1.00 0.62 O ATOM 859 CB ASP A 58 -3.540 -2.366 -12.949 1.00 0.59 C ATOM 860 CG ASP A 58 -2.263 -2.332 -12.107 1.00 0.91 C ATOM 861 OD1 ASP A 58 -2.055 -3.305 -11.351 1.00 2.46 O ATOM 862 OD2 ASP A 58 -1.523 -1.332 -12.238 1.00 1.57 O ATOM 0 H ASP A 58 -4.485 -3.413 -10.889 1.00 0.48 H new ATOM 0 HA ASP A 58 -5.212 -3.604 -13.500 1.00 0.54 H new ATOM 0 HB2 ASP A 58 -3.287 -2.104 -13.976 1.00 0.59 H new ATOM 0 HB3 ASP A 58 -4.220 -1.597 -12.582 1.00 0.59 H new ATOM 867 N GLY A 59 -2.568 -5.400 -12.781 1.00 0.48 N ATOM 868 CA GLY A 59 -1.648 -6.414 -13.268 1.00 0.51 C ATOM 869 C GLY A 59 -0.307 -5.793 -13.664 1.00 0.52 C ATOM 870 O GLY A 59 -0.228 -5.046 -14.638 1.00 0.77 O ATOM 0 H GLY A 59 -2.541 -5.249 -11.773 1.00 0.48 H new ATOM 0 HA2 GLY A 59 -1.490 -7.168 -12.496 1.00 0.51 H new ATOM 0 HA3 GLY A 59 -2.085 -6.924 -14.127 1.00 0.51 H new ATOM 874 N ASP A 60 0.715 -6.126 -12.889 1.00 0.39 N ATOM 875 CA ASP A 60 2.049 -5.611 -13.146 1.00 0.46 C ATOM 876 C ASP A 60 2.979 -6.022 -12.003 1.00 0.48 C ATOM 877 O ASP A 60 4.049 -6.581 -12.239 1.00 0.64 O ATOM 878 CB ASP A 60 2.043 -4.083 -13.225 1.00 0.49 C ATOM 879 CG ASP A 60 1.430 -3.375 -12.015 1.00 0.94 C ATOM 880 OD1 ASP A 60 2.184 -3.159 -11.042 1.00 2.71 O ATOM 881 OD2 ASP A 60 0.221 -3.066 -12.091 1.00 0.95 O ATOM 0 H ASP A 60 0.646 -6.747 -12.082 1.00 0.39 H new ATOM 0 HA ASP A 60 2.391 -6.020 -14.097 1.00 0.46 H new ATOM 0 HB2 ASP A 60 3.069 -3.737 -13.348 1.00 0.49 H new ATOM 0 HB3 ASP A 60 1.496 -3.783 -14.118 1.00 0.49 H new ATOM 886 N GLY A 61 2.537 -5.728 -10.789 1.00 0.43 N ATOM 887 CA GLY A 61 3.317 -6.060 -9.608 1.00 0.49 C ATOM 888 C GLY A 61 3.666 -4.803 -8.810 1.00 0.61 C ATOM 889 O GLY A 61 4.775 -4.680 -8.292 1.00 1.27 O ATOM 0 H GLY A 61 1.649 -5.264 -10.597 1.00 0.43 H new ATOM 0 HA2 GLY A 61 2.755 -6.750 -8.979 1.00 0.49 H new ATOM 0 HA3 GLY A 61 4.232 -6.572 -9.905 1.00 0.49 H new ATOM 893 N THR A 62 2.699 -3.900 -8.736 1.00 0.38 N ATOM 894 CA THR A 62 2.890 -2.657 -8.009 1.00 0.38 C ATOM 895 C THR A 62 1.573 -2.200 -7.377 1.00 0.33 C ATOM 896 O THR A 62 0.500 -2.642 -7.783 1.00 0.36 O ATOM 897 CB THR A 62 3.487 -1.632 -8.976 1.00 0.46 C ATOM 898 OG1 THR A 62 4.597 -2.309 -9.558 1.00 0.57 O ATOM 899 CG2 THR A 62 4.116 -0.440 -8.250 1.00 0.49 C ATOM 0 H THR A 62 1.781 -4.005 -9.168 1.00 0.38 H new ATOM 0 HA THR A 62 3.584 -2.787 -7.179 1.00 0.38 H new ATOM 0 HB THR A 62 2.710 -1.276 -9.653 1.00 0.46 H new ATOM 0 HG1 THR A 62 4.909 -3.010 -8.949 1.00 0.57 H new ATOM 0 HG21 THR A 62 4.525 0.257 -8.981 1.00 0.49 H new ATOM 0 HG22 THR A 62 3.356 0.064 -7.653 1.00 0.49 H new ATOM 0 HG23 THR A 62 4.916 -0.792 -7.598 1.00 0.49 H new ATOM 907 N ILE A 63 1.699 -1.322 -6.393 1.00 0.36 N ATOM 908 CA ILE A 63 0.533 -0.801 -5.701 1.00 0.34 C ATOM 909 C ILE A 63 0.192 0.583 -6.255 1.00 0.37 C ATOM 910 O ILE A 63 0.883 1.090 -7.137 1.00 0.65 O ATOM 911 CB ILE A 63 0.756 -0.820 -4.187 1.00 0.37 C ATOM 912 CG1 ILE A 63 1.735 -1.926 -3.791 1.00 0.52 C ATOM 913 CG2 ILE A 63 -0.574 -0.935 -3.439 1.00 0.72 C ATOM 914 CD1 ILE A 63 1.745 -2.132 -2.275 1.00 0.62 C ATOM 0 H ILE A 63 2.591 -0.958 -6.058 1.00 0.36 H new ATOM 0 HA ILE A 63 -0.333 -1.438 -5.881 1.00 0.34 H new ATOM 0 HB ILE A 63 1.208 0.128 -3.896 1.00 0.37 H new ATOM 0 HG12 ILE A 63 1.458 -2.857 -4.286 1.00 0.52 H new ATOM 0 HG13 ILE A 63 2.737 -1.669 -4.133 1.00 0.52 H new ATOM 0 HG21 ILE A 63 -0.388 -0.946 -2.365 1.00 0.72 H new ATOM 0 HG22 ILE A 63 -1.207 -0.083 -3.688 1.00 0.72 H new ATOM 0 HG23 ILE A 63 -1.076 -1.858 -3.730 1.00 0.72 H new ATOM 0 HD11 ILE A 63 2.449 -2.924 -2.020 1.00 0.62 H new ATOM 0 HD12 ILE A 63 2.046 -1.207 -1.784 1.00 0.62 H new ATOM 0 HD13 ILE A 63 0.747 -2.413 -1.939 1.00 0.62 H new ATOM 926 N ASP A 64 -0.874 1.156 -5.715 1.00 0.36 N ATOM 927 CA ASP A 64 -1.315 2.472 -6.145 1.00 0.41 C ATOM 928 C ASP A 64 -2.348 3.009 -5.152 1.00 0.39 C ATOM 929 O ASP A 64 -2.786 2.288 -4.256 1.00 0.45 O ATOM 930 CB ASP A 64 -1.974 2.409 -7.525 1.00 0.48 C ATOM 931 CG ASP A 64 -2.029 3.740 -8.276 1.00 1.48 C ATOM 932 OD1 ASP A 64 -1.081 4.535 -8.094 1.00 2.62 O ATOM 933 OD2 ASP A 64 -3.018 3.934 -9.016 1.00 2.35 O ATOM 0 H ASP A 64 -1.445 0.733 -4.983 1.00 0.36 H new ATOM 0 HA ASP A 64 -0.441 3.121 -6.192 1.00 0.41 H new ATOM 0 HB2 ASP A 64 -1.434 1.686 -8.136 1.00 0.48 H new ATOM 0 HB3 ASP A 64 -2.990 2.032 -7.409 1.00 0.48 H new ATOM 938 N PHE A 65 -2.707 4.269 -5.344 1.00 0.44 N ATOM 939 CA PHE A 65 -3.680 4.911 -4.477 1.00 0.46 C ATOM 940 C PHE A 65 -4.958 4.076 -4.375 1.00 0.44 C ATOM 941 O PHE A 65 -5.412 3.760 -3.276 1.00 0.45 O ATOM 942 CB PHE A 65 -4.017 6.264 -5.106 1.00 0.50 C ATOM 943 CG PHE A 65 -3.716 7.462 -4.204 1.00 0.73 C ATOM 944 CD1 PHE A 65 -4.070 7.432 -2.891 1.00 0.43 C ATOM 945 CD2 PHE A 65 -3.094 8.558 -4.715 1.00 1.84 C ATOM 946 CE1 PHE A 65 -3.790 8.544 -2.054 1.00 0.40 C ATOM 947 CE2 PHE A 65 -2.814 9.671 -3.878 1.00 2.12 C ATOM 948 CZ PHE A 65 -3.168 9.640 -2.565 1.00 1.27 C ATOM 0 H PHE A 65 -2.341 4.863 -6.088 1.00 0.44 H new ATOM 0 HA PHE A 65 -3.269 5.021 -3.474 1.00 0.46 H new ATOM 0 HB2 PHE A 65 -3.456 6.371 -6.034 1.00 0.50 H new ATOM 0 HB3 PHE A 65 -5.075 6.277 -5.369 1.00 0.50 H new ATOM 0 HD1 PHE A 65 -4.564 6.562 -2.485 1.00 0.43 H new ATOM 0 HD2 PHE A 65 -2.813 8.582 -5.757 1.00 1.84 H new ATOM 0 HE1 PHE A 65 -4.071 8.519 -1.011 1.00 0.40 H new ATOM 0 HE2 PHE A 65 -2.320 10.542 -4.284 1.00 2.12 H new ATOM 0 HZ PHE A 65 -2.955 10.486 -1.928 1.00 1.27 H new ATOM 958 N PRO A 66 -5.517 3.733 -5.566 1.00 0.46 N ATOM 959 CA PRO A 66 -6.734 2.941 -5.622 1.00 0.49 C ATOM 960 C PRO A 66 -6.449 1.474 -5.294 1.00 0.48 C ATOM 961 O PRO A 66 -7.289 0.790 -4.712 1.00 0.60 O ATOM 962 CB PRO A 66 -7.270 3.142 -7.030 1.00 0.55 C ATOM 963 CG PRO A 66 -6.100 3.658 -7.852 1.00 0.53 C ATOM 964 CD PRO A 66 -5.007 4.089 -6.887 1.00 0.48 C ATOM 0 HA PRO A 66 -7.472 3.250 -4.882 1.00 0.49 H new ATOM 0 HB2 PRO A 66 -7.653 2.207 -7.439 1.00 0.55 H new ATOM 0 HB3 PRO A 66 -8.095 3.854 -7.036 1.00 0.55 H new ATOM 0 HG2 PRO A 66 -5.733 2.881 -8.523 1.00 0.53 H new ATOM 0 HG3 PRO A 66 -6.411 4.496 -8.475 1.00 0.53 H new ATOM 0 HD2 PRO A 66 -4.068 3.579 -7.099 1.00 0.48 H new ATOM 0 HD3 PRO A 66 -4.813 5.159 -6.961 1.00 0.48 H new ATOM 972 N GLU A 67 -5.261 1.034 -5.683 1.00 0.42 N ATOM 973 CA GLU A 67 -4.854 -0.339 -5.437 1.00 0.44 C ATOM 974 C GLU A 67 -4.707 -0.589 -3.935 1.00 0.40 C ATOM 975 O GLU A 67 -5.395 -1.440 -3.374 1.00 0.46 O ATOM 976 CB GLU A 67 -3.556 -0.667 -6.178 1.00 0.45 C ATOM 977 CG GLU A 67 -3.837 -1.058 -7.630 1.00 0.43 C ATOM 978 CD GLU A 67 -2.552 -1.491 -8.339 1.00 0.42 C ATOM 979 OE1 GLU A 67 -1.490 -0.939 -7.978 1.00 1.87 O ATOM 980 OE2 GLU A 67 -2.661 -2.365 -9.226 1.00 1.75 O ATOM 0 H GLU A 67 -4.567 1.604 -6.167 1.00 0.42 H new ATOM 0 HA GLU A 67 -5.630 -1.002 -5.821 1.00 0.44 H new ATOM 0 HB2 GLU A 67 -2.891 0.196 -6.152 1.00 0.45 H new ATOM 0 HB3 GLU A 67 -3.040 -1.483 -5.671 1.00 0.45 H new ATOM 0 HG2 GLU A 67 -4.563 -1.870 -7.658 1.00 0.43 H new ATOM 0 HG3 GLU A 67 -4.282 -0.215 -8.158 1.00 0.43 H new ATOM 987 N PHE A 68 -3.806 0.169 -3.327 1.00 0.37 N ATOM 988 CA PHE A 68 -3.560 0.040 -1.901 1.00 0.37 C ATOM 989 C PHE A 68 -4.865 0.140 -1.108 1.00 0.37 C ATOM 990 O PHE A 68 -5.102 -0.648 -0.194 1.00 0.42 O ATOM 991 CB PHE A 68 -2.643 1.197 -1.499 1.00 0.35 C ATOM 992 CG PHE A 68 -1.718 0.878 -0.323 1.00 0.60 C ATOM 993 CD1 PHE A 68 -1.094 -0.329 -0.256 1.00 1.39 C ATOM 994 CD2 PHE A 68 -1.518 1.801 0.655 1.00 0.31 C ATOM 995 CE1 PHE A 68 -0.236 -0.625 0.835 1.00 1.70 C ATOM 996 CE2 PHE A 68 -0.659 1.505 1.746 1.00 0.47 C ATOM 997 CZ PHE A 68 -0.036 0.298 1.813 1.00 1.19 C ATOM 0 H PHE A 68 -3.238 0.874 -3.796 1.00 0.37 H new ATOM 0 HA PHE A 68 -3.110 -0.929 -1.687 1.00 0.37 H new ATOM 0 HB2 PHE A 68 -2.036 1.482 -2.359 1.00 0.35 H new ATOM 0 HB3 PHE A 68 -3.256 2.061 -1.242 1.00 0.35 H new ATOM 0 HD1 PHE A 68 -1.252 -1.062 -1.033 1.00 1.39 H new ATOM 0 HD2 PHE A 68 -2.013 2.760 0.602 1.00 0.31 H new ATOM 0 HE1 PHE A 68 0.258 -1.584 0.888 1.00 1.70 H new ATOM 0 HE2 PHE A 68 -0.500 2.238 2.523 1.00 0.47 H new ATOM 0 HZ PHE A 68 0.617 0.073 2.643 1.00 1.19 H new ATOM 1007 N LEU A 69 -5.677 1.116 -1.487 1.00 0.39 N ATOM 1008 CA LEU A 69 -6.952 1.329 -0.823 1.00 0.43 C ATOM 1009 C LEU A 69 -7.633 -0.021 -0.592 1.00 0.43 C ATOM 1010 O LEU A 69 -8.094 -0.306 0.513 1.00 0.48 O ATOM 1011 CB LEU A 69 -7.807 2.323 -1.612 1.00 0.56 C ATOM 1012 CG LEU A 69 -8.538 3.383 -0.786 1.00 1.65 C ATOM 1013 CD1 LEU A 69 -9.100 4.487 -1.683 1.00 2.47 C ATOM 1014 CD2 LEU A 69 -9.621 2.747 0.088 1.00 2.77 C ATOM 0 H LEU A 69 -5.477 1.768 -2.245 1.00 0.39 H new ATOM 0 HA LEU A 69 -6.801 1.782 0.157 1.00 0.43 H new ATOM 0 HB2 LEU A 69 -7.166 2.831 -2.333 1.00 0.56 H new ATOM 0 HB3 LEU A 69 -8.547 1.762 -2.183 1.00 0.56 H new ATOM 0 HG LEU A 69 -7.817 3.850 -0.116 1.00 1.65 H new ATOM 0 HD11 LEU A 69 -9.615 5.227 -1.070 1.00 2.47 H new ATOM 0 HD12 LEU A 69 -8.284 4.967 -2.223 1.00 2.47 H new ATOM 0 HD13 LEU A 69 -9.802 4.055 -2.396 1.00 2.47 H new ATOM 0 HD21 LEU A 69 -10.125 3.523 0.665 1.00 2.77 H new ATOM 0 HD22 LEU A 69 -10.346 2.236 -0.545 1.00 2.77 H new ATOM 0 HD23 LEU A 69 -9.164 2.028 0.768 1.00 2.77 H new ATOM 1026 N THR A 70 -7.676 -0.815 -1.651 1.00 0.45 N ATOM 1027 CA THR A 70 -8.294 -2.128 -1.577 1.00 0.54 C ATOM 1028 C THR A 70 -7.580 -2.996 -0.538 1.00 0.48 C ATOM 1029 O THR A 70 -8.224 -3.613 0.309 1.00 0.53 O ATOM 1030 CB THR A 70 -8.288 -2.734 -2.982 1.00 0.68 C ATOM 1031 OG1 THR A 70 -9.366 -2.080 -3.646 1.00 0.77 O ATOM 1032 CG2 THR A 70 -8.689 -4.211 -2.985 1.00 0.85 C ATOM 0 H THR A 70 -7.293 -0.575 -2.565 1.00 0.45 H new ATOM 0 HA THR A 70 -9.329 -2.059 -1.242 1.00 0.54 H new ATOM 0 HB THR A 70 -7.295 -2.627 -3.419 1.00 0.68 H new ATOM 0 HG1 THR A 70 -9.433 -2.412 -4.566 1.00 0.77 H new ATOM 0 HG21 THR A 70 -8.668 -4.592 -4.006 1.00 0.85 H new ATOM 0 HG22 THR A 70 -7.989 -4.779 -2.372 1.00 0.85 H new ATOM 0 HG23 THR A 70 -9.695 -4.316 -2.579 1.00 0.85 H new ATOM 1040 N MET A 71 -6.259 -3.016 -0.638 1.00 0.47 N ATOM 1041 CA MET A 71 -5.450 -3.797 0.282 1.00 0.48 C ATOM 1042 C MET A 71 -5.877 -3.553 1.730 1.00 0.46 C ATOM 1043 O MET A 71 -6.285 -4.482 2.426 1.00 0.53 O ATOM 1044 CB MET A 71 -3.977 -3.421 0.113 1.00 0.50 C ATOM 1045 CG MET A 71 -3.085 -4.278 1.014 1.00 0.55 C ATOM 1046 SD MET A 71 -1.389 -3.737 0.887 1.00 2.34 S ATOM 1047 CE MET A 71 -0.576 -5.313 0.682 1.00 2.82 C ATOM 0 H MET A 71 -5.729 -2.504 -1.343 1.00 0.47 H new ATOM 0 HA MET A 71 -5.592 -4.853 0.054 1.00 0.48 H new ATOM 0 HB2 MET A 71 -3.682 -3.552 -0.928 1.00 0.50 H new ATOM 0 HB3 MET A 71 -3.837 -2.367 0.353 1.00 0.50 H new ATOM 0 HG2 MET A 71 -3.422 -4.205 2.048 1.00 0.55 H new ATOM 0 HG3 MET A 71 -3.163 -5.326 0.726 1.00 0.55 H new ATOM 0 HE1 MET A 71 0.252 -5.390 1.387 1.00 2.82 H new ATOM 0 HE2 MET A 71 -1.288 -6.117 0.870 1.00 2.82 H new ATOM 0 HE3 MET A 71 -0.195 -5.396 -0.336 1.00 2.82 H new ATOM 1057 N MET A 72 -5.768 -2.298 2.142 1.00 0.42 N ATOM 1058 CA MET A 72 -6.138 -1.920 3.496 1.00 0.46 C ATOM 1059 C MET A 72 -7.591 -2.298 3.793 1.00 0.48 C ATOM 1060 O MET A 72 -7.859 -3.074 4.710 1.00 0.57 O ATOM 1061 CB MET A 72 -5.957 -0.411 3.672 1.00 0.47 C ATOM 1062 CG MET A 72 -5.877 -0.038 5.154 1.00 1.30 C ATOM 1063 SD MET A 72 -7.352 0.840 5.643 1.00 2.81 S ATOM 1064 CE MET A 72 -7.444 0.360 7.359 1.00 3.69 C ATOM 0 H MET A 72 -5.429 -1.530 1.562 1.00 0.42 H new ATOM 0 HA MET A 72 -5.493 -2.456 4.192 1.00 0.46 H new ATOM 0 HB2 MET A 72 -5.049 -0.088 3.162 1.00 0.47 H new ATOM 0 HB3 MET A 72 -6.789 0.116 3.205 1.00 0.47 H new ATOM 0 HG2 MET A 72 -5.762 -0.938 5.758 1.00 1.30 H new ATOM 0 HG3 MET A 72 -4.998 0.581 5.335 1.00 1.30 H new ATOM 0 HE1 MET A 72 -8.440 0.578 7.745 1.00 3.69 H new ATOM 0 HE2 MET A 72 -7.245 -0.708 7.449 1.00 3.69 H new ATOM 0 HE3 MET A 72 -6.703 0.917 7.933 1.00 3.69 H new ATOM 1074 N ALA A 73 -8.490 -1.733 3.001 1.00 0.44 N ATOM 1075 CA ALA A 73 -9.908 -2.001 3.168 1.00 0.52 C ATOM 1076 C ALA A 73 -10.115 -3.497 3.411 1.00 0.60 C ATOM 1077 O ALA A 73 -10.726 -3.890 4.404 1.00 0.69 O ATOM 1078 CB ALA A 73 -10.671 -1.499 1.940 1.00 0.56 C ATOM 0 H ALA A 73 -8.264 -1.091 2.242 1.00 0.44 H new ATOM 0 HA ALA A 73 -10.299 -1.469 4.035 1.00 0.52 H new ATOM 0 HB1 ALA A 73 -11.735 -1.700 2.065 1.00 0.56 H new ATOM 0 HB2 ALA A 73 -10.515 -0.426 1.828 1.00 0.56 H new ATOM 0 HB3 ALA A 73 -10.307 -2.013 1.050 1.00 0.56 H new ATOM 1084 N ARG A 74 -9.594 -4.292 2.488 1.00 0.60 N ATOM 1085 CA ARG A 74 -9.713 -5.736 2.589 1.00 0.71 C ATOM 1086 C ARG A 74 -9.034 -6.237 3.865 1.00 0.72 C ATOM 1087 O ARG A 74 -9.507 -7.182 4.494 1.00 0.84 O ATOM 1088 CB ARG A 74 -9.083 -6.428 1.379 1.00 0.77 C ATOM 1089 CG ARG A 74 -9.914 -6.189 0.116 1.00 0.84 C ATOM 1090 CD ARG A 74 -10.575 -7.485 -0.357 1.00 1.15 C ATOM 1091 NE ARG A 74 -9.551 -8.411 -0.891 1.00 2.96 N ATOM 1092 CZ ARG A 74 -9.030 -9.433 -0.200 1.00 4.54 C ATOM 1093 NH1 ARG A 74 -9.432 -9.668 1.056 1.00 4.92 N ATOM 1094 NH2 ARG A 74 -8.105 -10.221 -0.766 1.00 6.33 N ATOM 0 H ARG A 74 -9.088 -3.963 1.666 1.00 0.60 H new ATOM 0 HA ARG A 74 -10.775 -5.979 2.619 1.00 0.71 H new ATOM 0 HB2 ARG A 74 -8.070 -6.054 1.228 1.00 0.77 H new ATOM 0 HB3 ARG A 74 -9.003 -7.498 1.569 1.00 0.77 H new ATOM 0 HG2 ARG A 74 -10.679 -5.438 0.316 1.00 0.84 H new ATOM 0 HG3 ARG A 74 -9.276 -5.792 -0.674 1.00 0.84 H new ATOM 0 HD2 ARG A 74 -11.106 -7.955 0.471 1.00 1.15 H new ATOM 0 HD3 ARG A 74 -11.315 -7.265 -1.127 1.00 1.15 H new ATOM 0 HE ARG A 74 -9.222 -8.261 -1.845 1.00 2.96 H new ATOM 0 HH11 ARG A 74 -10.136 -9.068 1.487 1.00 4.92 H new ATOM 0 HH12 ARG A 74 -9.035 -10.447 1.581 1.00 4.92 H new ATOM 0 HH21 ARG A 74 -7.799 -10.042 -1.722 1.00 6.33 H new ATOM 0 HH22 ARG A 74 -7.708 -11.000 -0.240 1.00 6.33 H new ATOM 1108 N LYS A 75 -7.936 -5.581 4.209 1.00 0.65 N ATOM 1109 CA LYS A 75 -7.187 -5.947 5.399 1.00 0.72 C ATOM 1110 C LYS A 75 -8.085 -5.798 6.628 1.00 0.81 C ATOM 1111 O LYS A 75 -8.328 -6.767 7.346 1.00 0.97 O ATOM 1112 CB LYS A 75 -5.889 -5.142 5.484 1.00 0.76 C ATOM 1113 CG LYS A 75 -4.767 -5.973 6.111 1.00 0.87 C ATOM 1114 CD LYS A 75 -4.189 -6.964 5.099 1.00 1.54 C ATOM 1115 CE LYS A 75 -4.834 -8.343 5.251 1.00 1.60 C ATOM 1116 NZ LYS A 75 -3.859 -9.410 4.932 1.00 2.43 N ATOM 0 H LYS A 75 -7.547 -4.798 3.684 1.00 0.65 H new ATOM 0 HA LYS A 75 -6.883 -6.993 5.351 1.00 0.72 H new ATOM 0 HB2 LYS A 75 -5.592 -4.818 4.487 1.00 0.76 H new ATOM 0 HB3 LYS A 75 -6.054 -4.242 6.076 1.00 0.76 H new ATOM 0 HG2 LYS A 75 -3.978 -5.313 6.471 1.00 0.87 H new ATOM 0 HG3 LYS A 75 -5.150 -6.513 6.977 1.00 0.87 H new ATOM 0 HD2 LYS A 75 -4.351 -6.592 4.087 1.00 1.54 H new ATOM 0 HD3 LYS A 75 -3.111 -7.045 5.239 1.00 1.54 H new ATOM 0 HE2 LYS A 75 -5.200 -8.469 6.270 1.00 1.60 H new ATOM 0 HE3 LYS A 75 -5.697 -8.422 4.590 1.00 1.60 H new ATOM 0 HZ1 LYS A 75 -4.313 -10.339 5.040 1.00 2.43 H new ATOM 0 HZ2 LYS A 75 -3.530 -9.298 3.952 1.00 2.43 H new ATOM 0 HZ3 LYS A 75 -3.048 -9.344 5.579 1.00 2.43 H new ATOM 1130 N MET A 76 -8.554 -4.576 6.834 1.00 0.84 N ATOM 1131 CA MET A 76 -9.420 -4.287 7.964 1.00 1.05 C ATOM 1132 C MET A 76 -10.680 -5.155 7.925 1.00 1.19 C ATOM 1133 O MET A 76 -11.254 -5.469 8.967 1.00 1.48 O ATOM 1134 CB MET A 76 -9.817 -2.810 7.939 1.00 1.21 C ATOM 1135 CG MET A 76 -10.576 -2.468 6.655 1.00 2.10 C ATOM 1136 SD MET A 76 -11.404 -0.897 6.836 1.00 2.99 S ATOM 1137 CE MET A 76 -12.785 -1.389 7.854 1.00 3.59 C ATOM 0 H MET A 76 -8.350 -3.774 6.237 1.00 0.84 H new ATOM 0 HA MET A 76 -8.875 -4.510 8.881 1.00 1.05 H new ATOM 0 HB2 MET A 76 -10.439 -2.582 8.805 1.00 1.21 H new ATOM 0 HB3 MET A 76 -8.925 -2.189 8.015 1.00 1.21 H new ATOM 0 HG2 MET A 76 -9.885 -2.429 5.813 1.00 2.10 H new ATOM 0 HG3 MET A 76 -11.304 -3.249 6.434 1.00 2.10 H new ATOM 0 HE1 MET A 76 -13.534 -0.597 7.859 1.00 3.59 H new ATOM 0 HE2 MET A 76 -13.226 -2.302 7.453 1.00 3.59 H new ATOM 0 HE3 MET A 76 -12.440 -1.569 8.872 1.00 3.59 H new ATOM 1147 N LYS A 77 -11.073 -5.518 6.713 1.00 1.07 N ATOM 1148 CA LYS A 77 -12.254 -6.343 6.525 1.00 1.24 C ATOM 1149 C LYS A 77 -12.052 -7.684 7.234 1.00 1.42 C ATOM 1150 O LYS A 77 -12.827 -8.046 8.117 1.00 1.75 O ATOM 1151 CB LYS A 77 -12.582 -6.478 5.037 1.00 1.13 C ATOM 1152 CG LYS A 77 -14.088 -6.632 4.819 1.00 1.24 C ATOM 1153 CD LYS A 77 -14.696 -5.346 4.256 1.00 2.01 C ATOM 1154 CE LYS A 77 -15.630 -5.649 3.083 1.00 1.65 C ATOM 1155 NZ LYS A 77 -16.913 -4.928 3.242 1.00 2.54 N ATOM 0 H LYS A 77 -10.594 -5.256 5.851 1.00 1.07 H new ATOM 0 HA LYS A 77 -13.125 -5.870 6.978 1.00 1.24 H new ATOM 0 HB2 LYS A 77 -12.221 -5.600 4.500 1.00 1.13 H new ATOM 0 HB3 LYS A 77 -12.061 -7.341 4.623 1.00 1.13 H new ATOM 0 HG2 LYS A 77 -14.277 -7.458 4.133 1.00 1.24 H new ATOM 0 HG3 LYS A 77 -14.572 -6.884 5.763 1.00 1.24 H new ATOM 0 HD2 LYS A 77 -15.247 -4.827 5.040 1.00 2.01 H new ATOM 0 HD3 LYS A 77 -13.901 -4.676 3.929 1.00 2.01 H new ATOM 0 HE2 LYS A 77 -15.155 -5.356 2.147 1.00 1.65 H new ATOM 0 HE3 LYS A 77 -15.814 -6.722 3.025 1.00 1.65 H new ATOM 0 HZ1 LYS A 77 -17.535 -5.145 2.437 1.00 2.54 H new ATOM 0 HZ2 LYS A 77 -17.373 -5.228 4.126 1.00 2.54 H new ATOM 0 HZ3 LYS A 77 -16.734 -3.904 3.275 1.00 2.54 H new ATOM 1169 N ASP A 78 -11.006 -8.384 6.820 1.00 1.33 N ATOM 1170 CA ASP A 78 -10.692 -9.677 7.405 1.00 1.66 C ATOM 1171 C ASP A 78 -10.896 -9.610 8.920 1.00 1.94 C ATOM 1172 O ASP A 78 -11.731 -10.327 9.470 1.00 2.22 O ATOM 1173 CB ASP A 78 -9.235 -10.062 7.141 1.00 1.83 C ATOM 1174 CG ASP A 78 -9.043 -11.303 6.268 1.00 1.98 C ATOM 1175 OD1 ASP A 78 -9.045 -11.132 5.029 1.00 2.29 O ATOM 1176 OD2 ASP A 78 -8.897 -12.395 6.858 1.00 2.80 O ATOM 0 H ASP A 78 -10.365 -8.081 6.087 1.00 1.33 H new ATOM 0 HA ASP A 78 -11.349 -10.420 6.953 1.00 1.66 H new ATOM 0 HB2 ASP A 78 -8.733 -9.220 6.665 1.00 1.83 H new ATOM 0 HB3 ASP A 78 -8.740 -10.229 8.098 1.00 1.83 H new ATOM 1181 N THR A 79 -10.120 -8.742 9.551 1.00 1.93 N ATOM 1182 CA THR A 79 -10.205 -8.572 10.992 1.00 2.26 C ATOM 1183 C THR A 79 -11.605 -8.100 11.392 1.00 2.35 C ATOM 1184 O THR A 79 -12.024 -8.287 12.533 1.00 2.78 O ATOM 1185 CB THR A 79 -9.095 -7.611 11.421 1.00 2.20 C ATOM 1186 OG1 THR A 79 -9.071 -7.720 12.842 1.00 2.82 O ATOM 1187 CG2 THR A 79 -9.457 -6.146 11.166 1.00 2.44 C ATOM 0 H THR A 79 -9.429 -8.149 9.091 1.00 1.93 H new ATOM 0 HA THR A 79 -10.054 -9.518 11.511 1.00 2.26 H new ATOM 0 HB THR A 79 -8.177 -7.856 10.887 1.00 2.20 H new ATOM 0 HG1 THR A 79 -8.377 -7.130 13.204 1.00 2.82 H new ATOM 0 HG21 THR A 79 -8.635 -5.507 11.488 1.00 2.44 H new ATOM 0 HG22 THR A 79 -9.638 -5.996 10.102 1.00 2.44 H new ATOM 0 HG23 THR A 79 -10.356 -5.891 11.726 1.00 2.44 H new