USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 505 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 Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.345 K(o=-0.35,f=-3.6!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.165 K(o=-0.17,f=-0.83) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 19:sc= 1.12 USER MOD Single : A 30 THR OG1 : rot -66:sc= 1.12 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 180:sc= -0.0522 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -97:sc= -0.0374 (180deg=-0.253) USER MOD Single : A 54 LYS NZ :NH3+ -156:sc= -0.0351 (180deg=-0.248) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0113) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.0088) USER MOD Single : A 61 SER OG : rot 87:sc= 0.682 USER MOD Single : A 62 MET CE :methyl 167:sc= 0 (180deg=-0.156) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.945 -4.115 -14.200 1.00 1.73 N ATOM 114 CA CYS A 10 -9.933 -5.167 -14.134 1.00 1.73 C ATOM 115 C CYS A 10 -10.393 -6.279 -13.199 1.00 1.76 C ATOM 116 O CYS A 10 -11.002 -6.025 -12.160 1.00 2.04 O ATOM 117 CB CYS A 10 -8.601 -4.611 -13.626 1.00 1.70 C ATOM 118 SG CYS A 10 -7.290 -5.824 -13.926 1.00 2.06 S ATOM 0 HA CYS A 10 -9.794 -5.562 -15.140 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.368 -3.674 -14.133 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -8.669 -4.389 -12.561 1.00 1.70 H new ATOM 123 N PHE A 11 -10.096 -7.519 -13.580 1.00 1.84 N ATOM 124 CA PHE A 11 -10.487 -8.667 -12.765 1.00 1.87 C ATOM 125 C PHE A 11 -9.351 -9.682 -12.704 1.00 1.89 C ATOM 126 O PHE A 11 -9.575 -10.892 -12.687 1.00 2.03 O ATOM 127 CB PHE A 11 -11.735 -9.335 -13.348 1.00 2.02 C ATOM 128 CG PHE A 11 -12.824 -8.300 -13.503 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.259 -7.571 -12.389 1.00 2.39 C ATOM 130 CD2 PHE A 11 -13.392 -8.061 -14.760 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.262 -6.605 -12.532 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.394 -7.094 -14.904 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.830 -6.366 -13.789 1.00 2.16 C ATOM 0 H PHE A 11 -9.593 -7.753 -14.436 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.708 -8.313 -11.758 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -11.504 -9.785 -14.314 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -12.071 -10.139 -12.694 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.820 -7.754 -11.419 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -13.057 -8.623 -15.619 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -14.598 -6.044 -11.672 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.831 -6.909 -15.874 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.604 -5.621 -13.899 1.00 2.16 H new ATOM 143 N ASN A 12 -8.127 -9.165 -12.664 1.00 1.97 N ATOM 144 CA ASN A 12 -6.945 -10.019 -12.597 1.00 2.02 C ATOM 145 C ASN A 12 -5.794 -9.260 -11.939 1.00 1.88 C ATOM 146 O ASN A 12 -4.753 -9.013 -12.549 1.00 1.90 O ATOM 147 CB ASN A 12 -6.528 -10.465 -14.002 1.00 2.19 C ATOM 148 CG ASN A 12 -5.884 -11.846 -13.926 1.00 2.61 C ATOM 149 OD1 ASN A 12 -6.575 -12.853 -13.773 1.00 3.12 O ATOM 150 ND2 ASN A 12 -4.587 -11.954 -14.027 1.00 3.11 N ATOM 0 H ASN A 12 -7.928 -8.165 -12.677 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.186 -10.901 -12.003 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.397 -10.493 -14.659 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.827 -9.748 -14.430 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -4.146 -12.873 -13.979 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -4.014 -11.120 -14.154 1.00 3.11 H new ATOM 157 N LEU A 13 -6.001 -8.887 -10.677 1.00 1.77 N ATOM 158 CA LEU A 13 -4.986 -8.148 -9.929 1.00 1.64 C ATOM 159 C LEU A 13 -3.681 -8.937 -9.856 1.00 1.72 C ATOM 160 O LEU A 13 -3.685 -10.164 -9.762 1.00 1.94 O ATOM 161 CB LEU A 13 -5.475 -7.861 -8.509 1.00 1.56 C ATOM 162 CG LEU A 13 -6.752 -7.022 -8.571 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.446 -7.049 -7.210 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.398 -5.578 -8.934 1.00 1.39 C ATOM 0 H LEU A 13 -6.855 -9.082 -10.155 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.806 -7.209 -10.452 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.666 -8.796 -7.983 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.705 -7.331 -7.948 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.420 -7.433 -9.328 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.356 -6.451 -7.254 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.699 -8.077 -6.951 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -6.778 -6.638 -6.453 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.308 -4.980 -8.978 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -5.730 -5.166 -8.178 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -5.903 -5.558 -9.905 1.00 1.39 H new ATOM 176 N ALA A 14 -2.567 -8.214 -9.904 1.00 1.59 N ATOM 177 CA ALA A 14 -1.254 -8.848 -9.846 1.00 1.66 C ATOM 178 C ALA A 14 -1.006 -9.441 -8.464 1.00 1.65 C ATOM 179 O ALA A 14 -1.397 -8.870 -7.446 1.00 1.57 O ATOM 180 CB ALA A 14 -0.156 -7.827 -10.152 1.00 1.59 C ATOM 0 H ALA A 14 -2.546 -7.197 -9.982 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.232 -9.644 -10.591 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.818 -8.315 -10.105 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.309 -7.417 -11.150 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.194 -7.021 -9.419 1.00 1.59 H new ATOM 186 N ASN A 15 -0.347 -10.596 -8.440 1.00 1.79 N ATOM 187 CA ASN A 15 -0.044 -11.263 -7.177 1.00 1.82 C ATOM 188 C ASN A 15 1.431 -11.094 -6.831 1.00 1.80 C ATOM 189 O ASN A 15 1.799 -10.949 -5.665 1.00 1.76 O ATOM 190 CB ASN A 15 -0.369 -12.755 -7.266 1.00 2.04 C ATOM 191 CG ASN A 15 0.347 -13.362 -8.468 1.00 2.36 C ATOM 192 OD1 ASN A 15 0.059 -13.011 -9.612 1.00 2.95 O ATOM 193 ND2 ASN A 15 1.272 -14.263 -8.275 1.00 2.78 N ATOM 0 H ASN A 15 -0.015 -11.086 -9.271 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.656 -10.807 -6.399 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.059 -13.261 -6.351 1.00 2.04 H new ATOM 0 HB3 ASN A 15 -1.445 -12.898 -7.360 1.00 2.04 H new ATOM 0 HD21 ASN A 15 1.756 -14.676 -9.072 1.00 2.78 H new ATOM 0 HD22 ASN A 15 1.511 -14.554 -7.327 1.00 2.78 H new ATOM 200 N ARG A 16 2.271 -11.111 -7.861 1.00 1.88 N ATOM 201 CA ARG A 16 3.708 -10.955 -7.662 1.00 1.89 C ATOM 202 C ARG A 16 4.067 -9.479 -7.538 1.00 1.70 C ATOM 203 O ARG A 16 3.753 -8.672 -8.414 1.00 1.66 O ATOM 204 CB ARG A 16 4.481 -11.559 -8.836 1.00 2.03 C ATOM 205 CG ARG A 16 4.488 -13.084 -8.712 1.00 2.27 C ATOM 206 CD ARG A 16 5.626 -13.660 -9.553 1.00 2.52 C ATOM 207 NE ARG A 16 5.331 -15.040 -9.946 1.00 3.05 N ATOM 208 CZ ARG A 16 5.989 -15.655 -10.941 1.00 3.51 C ATOM 209 NH1 ARG A 16 6.934 -15.041 -11.613 1.00 3.65 N ATOM 210 NH2 ARG A 16 5.683 -16.885 -11.246 1.00 4.27 N ATOM 0 H ARG A 16 1.986 -11.230 -8.833 1.00 1.88 H new ATOM 0 HA ARG A 16 3.980 -11.476 -6.744 1.00 1.89 H new ATOM 0 HB2 ARG A 16 4.022 -11.262 -9.779 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.503 -11.180 -8.846 1.00 2.03 H new ATOM 0 HG2 ARG A 16 4.611 -13.374 -7.668 1.00 2.27 H new ATOM 0 HG3 ARG A 16 3.533 -13.491 -9.046 1.00 2.27 H new ATOM 0 HD2 ARG A 16 5.774 -13.047 -10.442 1.00 2.52 H new ATOM 0 HD3 ARG A 16 6.556 -13.629 -8.986 1.00 2.52 H new ATOM 0 HE ARG A 16 4.602 -15.550 -9.447 1.00 3.05 H new ATOM 0 HH11 ARG A 16 7.181 -14.078 -11.383 1.00 3.65 H new ATOM 0 HH12 ARG A 16 7.422 -15.526 -12.366 1.00 3.65 H new ATOM 0 HH21 ARG A 16 4.949 -17.371 -10.730 1.00 4.27 H new ATOM 0 HH22 ARG A 16 6.177 -17.361 -12.001 1.00 4.27 H new ATOM 224 N LYS A 17 4.725 -9.132 -6.433 1.00 1.67 N ATOM 225 CA LYS A 17 5.120 -7.744 -6.194 1.00 1.53 C ATOM 226 C LYS A 17 6.023 -7.234 -7.316 1.00 1.51 C ATOM 227 O LYS A 17 6.998 -7.884 -7.696 1.00 1.61 O ATOM 228 CB LYS A 17 5.856 -7.614 -4.857 1.00 1.59 C ATOM 229 CG LYS A 17 7.086 -8.527 -4.844 1.00 1.98 C ATOM 230 CD LYS A 17 7.569 -8.709 -3.403 1.00 2.07 C ATOM 231 CE LYS A 17 8.658 -9.783 -3.359 1.00 2.71 C ATOM 232 NZ LYS A 17 8.053 -11.089 -2.972 1.00 3.18 N ATOM 0 H LYS A 17 4.994 -9.784 -5.696 1.00 1.67 H new ATOM 0 HA LYS A 17 4.211 -7.143 -6.166 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.160 -6.579 -4.699 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.188 -7.879 -4.038 1.00 1.59 H new ATOM 0 HG2 LYS A 17 6.839 -9.494 -5.281 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.880 -8.095 -5.453 1.00 1.98 H new ATOM 0 HD2 LYS A 17 7.958 -7.767 -3.017 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.735 -8.996 -2.763 1.00 2.07 H new ATOM 0 HE2 LYS A 17 9.140 -9.868 -4.333 1.00 2.71 H new ATOM 0 HE3 LYS A 17 9.432 -9.502 -2.644 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 8.793 -11.819 -2.942 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.613 -11.003 -2.034 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 7.330 -11.357 -3.670 1.00 3.18 H new ATOM 246 N ILE A 18 5.684 -6.060 -7.838 1.00 1.40 N ATOM 247 CA ILE A 18 6.462 -5.454 -8.916 1.00 1.41 C ATOM 248 C ILE A 18 7.570 -4.569 -8.325 1.00 1.34 C ATOM 249 O ILE A 18 7.338 -3.870 -7.339 1.00 1.25 O ATOM 250 CB ILE A 18 5.547 -4.604 -9.806 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.384 -5.467 -10.303 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.332 -4.070 -11.005 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.381 -4.594 -11.061 1.00 1.39 C ATOM 0 H ILE A 18 4.880 -5.510 -7.535 1.00 1.40 H new ATOM 0 HA ILE A 18 6.913 -6.245 -9.515 1.00 1.41 H new ATOM 0 HB ILE A 18 5.164 -3.763 -9.228 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.757 -6.258 -10.954 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.893 -5.953 -9.460 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.674 -3.468 -11.631 1.00 1.42 H new ATOM 0 HG22 ILE A 18 7.161 -3.456 -10.653 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.721 -4.906 -11.586 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.555 -5.211 -11.413 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.998 -3.820 -10.397 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.875 -4.129 -11.914 1.00 1.39 H new ATOM 265 N PRO A 19 8.786 -4.582 -8.905 1.00 1.42 N ATOM 266 CA PRO A 19 9.895 -3.760 -8.382 1.00 1.41 C ATOM 267 C PRO A 19 9.783 -2.290 -8.774 1.00 1.34 C ATOM 268 O PRO A 19 9.093 -1.933 -9.730 1.00 1.33 O ATOM 269 CB PRO A 19 11.117 -4.407 -9.019 1.00 1.55 C ATOM 270 CG PRO A 19 10.638 -5.133 -10.268 1.00 1.63 C ATOM 271 CD PRO A 19 9.139 -5.394 -10.095 1.00 1.56 C ATOM 0 HA PRO A 19 9.918 -3.741 -7.292 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.863 -3.654 -9.273 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.590 -5.103 -8.326 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.823 -4.531 -11.158 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.179 -6.070 -10.399 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.573 -5.086 -10.974 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.931 -6.452 -9.936 1.00 1.56 H new ATOM 279 N LEU A 20 10.466 -1.443 -8.011 1.00 1.32 N ATOM 280 CA LEU A 20 10.441 -0.005 -8.265 1.00 1.31 C ATOM 281 C LEU A 20 11.396 0.367 -9.393 1.00 1.40 C ATOM 282 O LEU A 20 11.094 1.225 -10.223 1.00 1.43 O ATOM 283 CB LEU A 20 10.838 0.765 -7.003 1.00 1.31 C ATOM 284 CG LEU A 20 9.960 0.317 -5.832 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.553 0.839 -4.522 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.546 0.875 -6.011 1.00 1.19 C ATOM 0 H LEU A 20 11.041 -1.724 -7.216 1.00 1.32 H new ATOM 0 HA LEU A 20 9.425 0.262 -8.556 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.888 0.588 -6.772 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.724 1.836 -7.167 1.00 1.31 H new ATOM 0 HG LEU A 20 9.919 -0.772 -5.804 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.928 0.520 -3.687 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.560 0.441 -4.394 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.594 1.928 -4.550 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.921 0.556 -5.177 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.585 1.964 -6.039 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.124 0.503 -6.944 1.00 1.19 H new ATOM 298 N GLN A 21 12.556 -0.281 -9.412 1.00 1.48 N ATOM 299 CA GLN A 21 13.558 -0.006 -10.441 1.00 1.59 C ATOM 300 C GLN A 21 12.993 -0.266 -11.834 1.00 1.61 C ATOM 301 O GLN A 21 13.378 0.382 -12.807 1.00 1.69 O ATOM 302 CB GLN A 21 14.797 -0.881 -10.233 1.00 1.68 C ATOM 303 CG GLN A 21 15.969 -0.303 -11.027 1.00 1.78 C ATOM 304 CD GLN A 21 17.279 -0.654 -10.330 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.386 -0.552 -9.108 1.00 2.31 O ATOM 306 NE2 GLN A 21 18.293 -1.065 -11.041 1.00 2.28 N ATOM 0 H GLN A 21 12.826 -0.994 -8.734 1.00 1.48 H new ATOM 0 HA GLN A 21 13.836 1.045 -10.358 1.00 1.59 H new ATOM 0 HB2 GLN A 21 15.049 -0.927 -9.174 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.593 -1.902 -10.557 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.966 -0.702 -12.041 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.867 0.779 -11.110 1.00 1.78 H new ATOM 0 HE21 GLN A 21 18.205 -1.150 -12.054 1.00 2.28 H new ATOM 0 HE22 GLN A 21 19.174 -1.302 -10.584 1.00 2.28 H new ATOM 315 N ARG A 22 12.074 -1.221 -11.918 1.00 1.58 N ATOM 316 CA ARG A 22 11.456 -1.561 -13.195 1.00 1.64 C ATOM 317 C ARG A 22 10.165 -0.764 -13.422 1.00 1.57 C ATOM 318 O ARG A 22 9.613 -0.766 -14.522 1.00 1.65 O ATOM 319 CB ARG A 22 11.128 -3.052 -13.236 1.00 1.67 C ATOM 320 CG ARG A 22 11.184 -3.550 -14.682 1.00 1.81 C ATOM 321 CD ARG A 22 10.730 -5.010 -14.738 1.00 2.19 C ATOM 322 NE ARG A 22 11.418 -5.723 -15.817 1.00 2.69 N ATOM 323 CZ ARG A 22 11.462 -7.062 -15.872 1.00 3.31 C ATOM 324 NH1 ARG A 22 10.886 -7.800 -14.952 1.00 3.61 N ATOM 325 NH2 ARG A 22 12.089 -7.642 -16.859 1.00 4.07 N ATOM 0 H ARG A 22 11.742 -1.770 -11.125 1.00 1.58 H new ATOM 0 HA ARG A 22 12.167 -1.310 -13.982 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.836 -3.608 -12.622 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.137 -3.228 -12.818 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.544 -2.935 -15.315 1.00 1.81 H new ATOM 0 HG3 ARG A 22 12.198 -3.459 -15.070 1.00 1.81 H new ATOM 0 HD2 ARG A 22 10.935 -5.497 -13.785 1.00 2.19 H new ATOM 0 HD3 ARG A 22 9.652 -5.056 -14.894 1.00 2.19 H new ATOM 0 HE ARG A 22 11.878 -5.183 -16.550 1.00 2.69 H new ATOM 0 HH11 ARG A 22 10.393 -7.356 -14.177 1.00 3.61 H new ATOM 0 HH12 ARG A 22 10.931 -8.817 -15.012 1.00 3.61 H new ATOM 0 HH21 ARG A 22 12.540 -7.077 -17.579 1.00 4.07 H new ATOM 0 HH22 ARG A 22 12.128 -8.660 -16.910 1.00 4.07 H new ATOM 339 N LEU A 23 9.681 -0.091 -12.375 1.00 1.46 N ATOM 340 CA LEU A 23 8.451 0.691 -12.490 1.00 1.41 C ATOM 341 C LEU A 23 8.705 2.019 -13.196 1.00 1.51 C ATOM 342 O LEU A 23 9.763 2.632 -13.049 1.00 1.58 O ATOM 343 CB LEU A 23 7.864 0.971 -11.100 1.00 1.30 C ATOM 344 CG LEU A 23 6.708 0.009 -10.819 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.291 0.122 -9.346 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.523 0.369 -11.720 1.00 1.22 C ATOM 0 H LEU A 23 10.115 -0.072 -11.452 1.00 1.46 H new ATOM 0 HA LEU A 23 7.745 0.106 -13.079 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.637 0.857 -10.340 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.513 2.001 -11.045 1.00 1.30 H new ATOM 0 HG LEU A 23 7.024 -1.014 -11.024 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.467 -0.564 -9.147 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.137 -0.133 -8.708 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.972 1.143 -9.135 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.696 -0.314 -11.524 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.206 1.391 -11.513 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.822 0.286 -12.765 1.00 1.22 H new ATOM 358 N GLU A 24 7.704 2.458 -13.953 1.00 1.55 N ATOM 359 CA GLU A 24 7.795 3.723 -14.675 1.00 1.66 C ATOM 360 C GLU A 24 6.731 4.694 -14.167 1.00 1.63 C ATOM 361 O GLU A 24 6.984 5.889 -14.005 1.00 1.71 O ATOM 362 CB GLU A 24 7.594 3.500 -16.176 1.00 1.79 C ATOM 363 CG GLU A 24 8.398 4.540 -16.962 1.00 2.10 C ATOM 364 CD GLU A 24 7.493 5.707 -17.342 1.00 2.48 C ATOM 365 OE1 GLU A 24 6.799 6.203 -16.470 1.00 3.03 O ATOM 366 OE2 GLU A 24 7.506 6.088 -18.502 1.00 2.89 O ATOM 0 H GLU A 24 6.824 1.959 -14.082 1.00 1.55 H new ATOM 0 HA GLU A 24 8.786 4.143 -14.504 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.914 2.495 -16.451 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.536 3.578 -16.427 1.00 1.79 H new ATOM 0 HG2 GLU A 24 9.235 4.897 -16.362 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.819 4.086 -17.859 1.00 2.10 H new ATOM 373 N SER A 25 5.536 4.163 -13.914 1.00 1.54 N ATOM 374 CA SER A 25 4.430 4.978 -13.420 1.00 1.52 C ATOM 375 C SER A 25 3.210 4.096 -13.169 1.00 1.41 C ATOM 376 O SER A 25 3.244 2.890 -13.415 1.00 1.40 O ATOM 377 CB SER A 25 4.064 6.062 -14.434 1.00 1.67 C ATOM 378 OG SER A 25 3.520 7.182 -13.748 1.00 2.07 O ATOM 0 H SER A 25 5.310 3.177 -14.042 1.00 1.54 H new ATOM 0 HA SER A 25 4.742 5.453 -12.490 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.947 6.361 -14.999 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.342 5.675 -15.153 1.00 1.67 H new ATOM 0 HG SER A 25 3.286 7.880 -14.395 1.00 2.07 H new ATOM 384 N TYR A 26 2.130 4.702 -12.682 1.00 1.39 N ATOM 385 CA TYR A 26 0.913 3.942 -12.413 1.00 1.30 C ATOM 386 C TYR A 26 -0.327 4.750 -12.810 1.00 1.36 C ATOM 387 O TYR A 26 -0.274 5.972 -12.944 1.00 1.44 O ATOM 388 CB TYR A 26 0.859 3.511 -10.926 1.00 1.15 C ATOM 389 CG TYR A 26 0.291 4.601 -10.031 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.123 5.610 -9.537 1.00 1.57 C ATOM 391 CD2 TYR A 26 -1.068 4.588 -9.692 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.601 6.606 -8.707 1.00 1.62 C ATOM 393 CE2 TYR A 26 -1.591 5.584 -8.860 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.757 6.593 -8.366 1.00 1.19 C ATOM 395 OH TYR A 26 -1.273 7.575 -7.545 1.00 1.28 O ATOM 0 H TYR A 26 2.072 5.698 -12.469 1.00 1.39 H new ATOM 0 HA TYR A 26 0.925 3.037 -13.020 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.249 2.612 -10.832 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.862 3.252 -10.588 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.171 5.620 -9.797 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.712 3.809 -10.073 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.245 7.386 -8.329 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -2.639 5.574 -8.599 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.667 8.345 -7.536 1.00 1.28 H new ATOM 405 N ARG A 27 -1.441 4.048 -12.996 1.00 1.34 N ATOM 406 CA ARG A 27 -2.687 4.707 -13.379 1.00 1.42 C ATOM 407 C ARG A 27 -3.866 4.094 -12.630 1.00 1.32 C ATOM 408 O ARG A 27 -4.357 3.022 -12.985 1.00 1.29 O ATOM 409 CB ARG A 27 -2.927 4.569 -14.883 1.00 1.57 C ATOM 410 CG ARG A 27 -2.024 5.548 -15.637 1.00 1.91 C ATOM 411 CD ARG A 27 -2.755 6.067 -16.877 1.00 2.15 C ATOM 412 NE ARG A 27 -2.295 7.414 -17.223 1.00 2.51 N ATOM 413 CZ ARG A 27 -2.996 8.221 -18.033 1.00 2.96 C ATOM 414 NH1 ARG A 27 -4.136 7.835 -18.558 1.00 3.26 N ATOM 415 NH2 ARG A 27 -2.536 9.411 -18.305 1.00 3.60 N ATOM 0 H ARG A 27 -1.508 3.036 -12.890 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.601 5.763 -13.121 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.720 3.548 -15.203 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.973 4.770 -15.115 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -1.751 6.380 -14.988 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -1.097 5.053 -15.929 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -2.583 5.392 -17.716 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -3.829 6.080 -16.693 1.00 2.15 H new ATOM 0 HE ARG A 27 -1.413 7.749 -16.835 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -4.504 6.906 -18.352 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -4.654 8.464 -19.172 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -1.651 9.720 -17.903 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -3.061 10.033 -18.920 1.00 3.60 H new ATOM 429 N ARG A 28 -4.317 4.790 -11.591 1.00 1.31 N ATOM 430 CA ARG A 28 -5.443 4.310 -10.796 1.00 1.25 C ATOM 431 C ARG A 28 -6.736 4.416 -11.597 1.00 1.35 C ATOM 432 O ARG A 28 -6.888 5.294 -12.446 1.00 1.48 O ATOM 433 CB ARG A 28 -5.581 5.128 -9.510 1.00 1.26 C ATOM 434 CG ARG A 28 -6.638 4.493 -8.601 1.00 1.25 C ATOM 435 CD ARG A 28 -7.965 5.238 -8.753 1.00 1.52 C ATOM 436 NE ARG A 28 -7.860 6.596 -8.212 1.00 1.69 N ATOM 437 CZ ARG A 28 -7.822 6.837 -6.894 1.00 2.01 C ATOM 438 NH1 ARG A 28 -7.876 5.859 -6.021 1.00 2.51 N ATOM 439 NH2 ARG A 28 -7.729 8.068 -6.472 1.00 2.49 N ATOM 0 H ARG A 28 -3.925 5.679 -11.282 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.257 3.267 -10.539 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.623 5.173 -8.992 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.863 6.154 -9.749 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -6.769 3.442 -8.858 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.307 4.528 -7.563 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -8.246 5.281 -9.805 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -8.755 4.694 -8.234 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.814 7.383 -8.859 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.948 4.893 -6.341 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -7.846 6.065 -5.022 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -7.686 8.835 -7.143 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -7.699 8.263 -5.471 1.00 2.49 H new ATOM 453 N ILE A 29 -7.666 3.509 -11.315 1.00 1.33 N ATOM 454 CA ILE A 29 -8.946 3.504 -12.016 1.00 1.45 C ATOM 455 C ILE A 29 -10.076 3.884 -11.062 1.00 1.43 C ATOM 456 O ILE A 29 -9.966 3.713 -9.848 1.00 1.36 O ATOM 457 CB ILE A 29 -9.235 2.120 -12.602 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.030 1.647 -13.421 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.462 2.199 -13.508 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.192 0.162 -13.759 1.00 1.70 C ATOM 0 H ILE A 29 -7.560 2.776 -10.614 1.00 1.33 H new ATOM 0 HA ILE A 29 -8.888 4.233 -12.824 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.422 1.416 -11.791 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -7.947 2.232 -14.337 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.110 1.804 -12.858 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.669 1.214 -13.926 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.321 2.535 -12.928 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.272 2.904 -14.317 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.334 -0.174 -14.342 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.253 -0.416 -12.837 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.104 0.018 -14.339 1.00 1.70 H new ATOM 472 N THR A 30 -11.162 4.402 -11.628 1.00 1.59 N ATOM 473 CA THR A 30 -12.310 4.807 -10.822 1.00 1.64 C ATOM 474 C THR A 30 -13.456 5.262 -11.726 1.00 1.87 C ATOM 475 O THR A 30 -14.131 6.255 -11.451 1.00 2.31 O ATOM 476 CB THR A 30 -11.925 5.949 -9.878 1.00 1.74 C ATOM 477 OG1 THR A 30 -13.082 6.405 -9.193 1.00 2.30 O ATOM 478 CG2 THR A 30 -11.321 7.099 -10.687 1.00 2.22 C ATOM 0 H THR A 30 -11.272 4.550 -12.631 1.00 1.59 H new ATOM 0 HA THR A 30 -12.633 3.949 -10.232 1.00 1.64 H new ATOM 0 HB THR A 30 -11.192 5.592 -9.155 1.00 1.74 H new ATOM 0 HG1 THR A 30 -13.699 6.818 -9.832 1.00 2.30 H new ATOM 0 HG21 THR A 30 -11.047 7.912 -10.015 1.00 2.22 H new ATOM 0 HG22 THR A 30 -10.433 6.747 -11.212 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.052 7.458 -11.411 1.00 2.22 H new ATOM 486 N SER A 31 -13.664 4.521 -12.810 1.00 2.05 N ATOM 487 CA SER A 31 -14.726 4.850 -13.757 1.00 2.29 C ATOM 488 C SER A 31 -16.090 4.810 -13.073 1.00 2.24 C ATOM 489 O SER A 31 -16.236 4.274 -11.974 1.00 2.70 O ATOM 490 CB SER A 31 -14.728 3.862 -14.923 1.00 3.07 C ATOM 491 OG SER A 31 -15.148 4.530 -16.105 1.00 3.47 O ATOM 0 H SER A 31 -13.117 3.695 -13.054 1.00 2.05 H new ATOM 0 HA SER A 31 -14.538 5.856 -14.131 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.731 3.445 -15.062 1.00 3.07 H new ATOM 0 HB3 SER A 31 -15.395 3.028 -14.706 1.00 3.07 H new ATOM 0 HG SER A 31 -15.149 3.899 -16.855 1.00 3.47 H new ATOM 497 N GLY A 32 -17.088 5.386 -13.738 1.00 2.23 N ATOM 498 CA GLY A 32 -18.442 5.416 -13.192 1.00 2.54 C ATOM 499 C GLY A 32 -19.191 4.128 -13.519 1.00 2.44 C ATOM 500 O GLY A 32 -20.068 3.698 -12.771 1.00 2.68 O ATOM 0 H GLY A 32 -16.987 5.835 -14.648 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.399 5.552 -12.111 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -18.984 6.270 -13.600 1.00 2.54 H new ATOM 504 N LYS A 33 -18.836 3.517 -14.647 1.00 2.37 N ATOM 505 CA LYS A 33 -19.484 2.277 -15.066 1.00 2.49 C ATOM 506 C LYS A 33 -18.624 1.070 -14.696 1.00 2.30 C ATOM 507 O LYS A 33 -18.652 0.042 -15.373 1.00 2.48 O ATOM 508 CB LYS A 33 -19.716 2.276 -16.578 1.00 2.87 C ATOM 509 CG LYS A 33 -20.792 3.305 -16.932 1.00 3.62 C ATOM 510 CD LYS A 33 -21.093 3.235 -18.431 1.00 4.07 C ATOM 511 CE LYS A 33 -22.027 4.381 -18.819 1.00 4.74 C ATOM 512 NZ LYS A 33 -22.845 3.978 -19.998 1.00 5.35 N ATOM 0 H LYS A 33 -18.112 3.855 -15.281 1.00 2.37 H new ATOM 0 HA LYS A 33 -20.442 2.212 -14.551 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -18.788 2.511 -17.099 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -20.024 1.284 -16.908 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -21.699 3.111 -16.359 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -20.454 4.306 -16.665 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -20.167 3.298 -19.002 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -21.554 2.278 -18.676 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -22.677 4.634 -17.981 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -21.447 5.274 -19.053 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -23.481 4.758 -20.262 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -22.217 3.757 -20.797 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -23.409 3.138 -19.758 1.00 5.35 H new ATOM 526 N CYS A 34 -17.862 1.204 -13.615 1.00 2.10 N ATOM 527 CA CYS A 34 -16.999 0.115 -13.164 1.00 1.97 C ATOM 528 C CYS A 34 -17.616 -0.581 -11.943 1.00 2.00 C ATOM 529 O CYS A 34 -18.301 0.057 -11.143 1.00 2.06 O ATOM 530 CB CYS A 34 -15.610 0.650 -12.789 1.00 1.79 C ATOM 531 SG CYS A 34 -14.441 0.347 -14.140 1.00 1.82 S ATOM 0 H CYS A 34 -17.823 2.045 -13.040 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.901 -0.600 -13.981 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -15.667 1.718 -12.580 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -15.259 0.165 -11.878 1.00 1.79 H new ATOM 0 HG CYS A 34 -13.270 0.806 -13.812 1.00 1.82 H new ATOM 536 N PRO A 35 -17.385 -1.896 -11.780 1.00 2.03 N ATOM 537 CA PRO A 35 -17.935 -2.646 -10.637 1.00 2.12 C ATOM 538 C PRO A 35 -17.086 -2.503 -9.377 1.00 1.98 C ATOM 539 O PRO A 35 -17.601 -2.507 -8.258 1.00 2.08 O ATOM 540 CB PRO A 35 -17.906 -4.082 -11.146 1.00 2.27 C ATOM 541 CG PRO A 35 -16.837 -4.149 -12.233 1.00 2.22 C ATOM 542 CD PRO A 35 -16.572 -2.717 -12.708 1.00 2.06 C ATOM 0 HA PRO A 35 -18.923 -2.292 -10.341 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.676 -4.774 -10.336 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.879 -4.370 -11.544 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.923 -4.599 -11.845 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.172 -4.772 -13.062 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.514 -2.463 -12.649 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.877 -2.574 -13.745 1.00 2.06 H new ATOM 550 N GLN A 36 -15.777 -2.376 -9.573 1.00 1.80 N ATOM 551 CA GLN A 36 -14.858 -2.234 -8.446 1.00 1.69 C ATOM 552 C GLN A 36 -13.642 -1.405 -8.850 1.00 1.54 C ATOM 553 O GLN A 36 -13.183 -1.462 -9.990 1.00 1.55 O ATOM 554 CB GLN A 36 -14.386 -3.607 -7.961 1.00 1.77 C ATOM 555 CG GLN A 36 -13.783 -4.386 -9.132 1.00 1.97 C ATOM 556 CD GLN A 36 -12.874 -5.487 -8.596 1.00 2.66 C ATOM 557 OE1 GLN A 36 -13.279 -6.646 -8.505 1.00 3.13 O ATOM 558 NE2 GLN A 36 -11.656 -5.192 -8.233 1.00 3.28 N ATOM 0 H GLN A 36 -15.331 -2.368 -10.490 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.391 -1.729 -7.641 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.646 -3.490 -7.170 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -15.223 -4.161 -7.535 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.576 -4.819 -9.741 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -13.217 -3.714 -9.777 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -11.320 -4.232 -8.308 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -11.040 -5.921 -7.874 1.00 3.28 H new ATOM 567 N LYS A 37 -13.125 -0.634 -7.896 1.00 1.47 N ATOM 568 CA LYS A 37 -11.959 0.207 -8.154 1.00 1.36 C ATOM 569 C LYS A 37 -10.689 -0.641 -8.169 1.00 1.24 C ATOM 570 O LYS A 37 -10.693 -1.796 -7.746 1.00 1.26 O ATOM 571 CB LYS A 37 -11.829 1.285 -7.075 1.00 1.41 C ATOM 572 CG LYS A 37 -11.283 2.573 -7.696 1.00 2.00 C ATOM 573 CD LYS A 37 -11.835 3.781 -6.935 1.00 2.27 C ATOM 574 CE LYS A 37 -10.841 4.200 -5.851 1.00 2.94 C ATOM 575 NZ LYS A 37 -11.421 5.314 -5.050 1.00 3.31 N ATOM 0 H LYS A 37 -13.491 -0.574 -6.946 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.091 0.683 -9.126 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -12.800 1.474 -6.617 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -11.164 0.942 -6.282 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -10.194 2.574 -7.659 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.567 2.631 -8.747 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -12.009 4.609 -7.623 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -12.796 3.532 -6.485 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -10.613 3.353 -5.204 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -9.902 4.515 -6.306 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -10.746 5.600 -4.313 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -11.617 6.124 -5.672 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -12.306 4.997 -4.605 1.00 3.31 H new ATOM 589 N ALA A 38 -9.602 -0.053 -8.661 1.00 1.19 N ATOM 590 CA ALA A 38 -8.328 -0.764 -8.725 1.00 1.12 C ATOM 591 C ALA A 38 -7.233 0.145 -9.274 1.00 1.08 C ATOM 592 O ALA A 38 -7.466 1.320 -9.559 1.00 1.13 O ATOM 593 CB ALA A 38 -8.446 -1.997 -9.624 1.00 1.22 C ATOM 0 H ALA A 38 -9.576 0.902 -9.017 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.069 -1.074 -7.713 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.487 -2.514 -9.660 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.206 -2.668 -9.223 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.729 -1.688 -10.630 1.00 1.22 H new ATOM 599 N VAL A 39 -6.035 -0.415 -9.418 1.00 1.06 N ATOM 600 CA VAL A 39 -4.902 0.349 -9.935 1.00 1.05 C ATOM 601 C VAL A 39 -4.156 -0.457 -10.994 1.00 1.10 C ATOM 602 O VAL A 39 -4.250 -1.682 -11.048 1.00 1.14 O ATOM 603 CB VAL A 39 -3.932 0.707 -8.803 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.817 1.614 -9.334 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.691 1.442 -7.700 1.00 0.98 C ATOM 0 H VAL A 39 -5.824 -1.386 -9.187 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.290 1.265 -10.381 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.493 -0.209 -8.407 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.133 1.863 -8.523 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.271 1.096 -10.123 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.252 2.529 -9.735 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.004 1.698 -6.894 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.130 2.354 -8.106 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.482 0.800 -7.312 1.00 0.98 H new ATOM 615 N ILE A 40 -3.407 0.254 -11.829 1.00 1.16 N ATOM 616 CA ILE A 40 -2.632 -0.392 -12.885 1.00 1.25 C ATOM 617 C ILE A 40 -1.218 0.177 -12.915 1.00 1.21 C ATOM 618 O ILE A 40 -1.023 1.393 -12.910 1.00 1.20 O ATOM 619 CB ILE A 40 -3.287 -0.178 -14.252 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.767 -0.564 -14.179 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.587 -1.055 -15.291 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.454 -0.206 -15.499 1.00 1.73 C ATOM 0 H ILE A 40 -3.319 1.270 -11.797 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.597 -1.461 -12.673 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.199 0.871 -14.536 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.866 -1.632 -13.983 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.249 -0.042 -13.353 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.051 -0.905 -16.266 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.533 -0.784 -15.345 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.678 -2.102 -15.003 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.508 -0.481 -15.447 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.367 0.866 -15.675 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.978 -0.748 -16.316 1.00 1.73 H new ATOM 634 N PHE A 41 -0.232 -0.714 -12.934 1.00 1.24 N ATOM 635 CA PHE A 41 1.164 -0.288 -12.951 1.00 1.23 C ATOM 636 C PHE A 41 1.803 -0.564 -14.306 1.00 1.38 C ATOM 637 O PHE A 41 1.391 -1.467 -15.035 1.00 1.49 O ATOM 638 CB PHE A 41 1.962 -1.030 -11.878 1.00 1.17 C ATOM 639 CG PHE A 41 1.572 -0.516 -10.515 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.927 0.780 -10.129 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.860 -1.340 -9.637 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.567 1.256 -8.863 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.500 -0.865 -8.371 1.00 0.87 C ATOM 644 CZ PHE A 41 0.853 0.434 -7.984 1.00 0.85 C ATOM 0 H PHE A 41 -0.370 -1.725 -12.938 1.00 1.24 H new ATOM 0 HA PHE A 41 1.181 0.784 -12.754 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.770 -2.101 -11.943 1.00 1.17 H new ATOM 0 HB3 PHE A 41 3.030 -0.887 -12.040 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.479 1.414 -10.808 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.588 -2.342 -9.936 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.840 2.257 -8.565 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -0.050 -1.500 -7.692 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.574 0.801 -7.007 1.00 0.85 H new ATOM 654 N LYS A 42 2.828 0.219 -14.625 1.00 1.40 N ATOM 655 CA LYS A 42 3.543 0.055 -15.886 1.00 1.55 C ATOM 656 C LYS A 42 5.043 0.051 -15.633 1.00 1.55 C ATOM 657 O LYS A 42 5.583 0.943 -14.978 1.00 1.50 O ATOM 658 CB LYS A 42 3.202 1.173 -16.876 1.00 1.64 C ATOM 659 CG LYS A 42 3.250 2.535 -16.172 1.00 2.00 C ATOM 660 CD LYS A 42 3.145 3.651 -17.212 1.00 2.06 C ATOM 661 CE LYS A 42 4.516 3.891 -17.846 1.00 2.75 C ATOM 662 NZ LYS A 42 4.341 4.301 -19.269 1.00 2.95 N ATOM 0 H LYS A 42 3.181 0.970 -14.032 1.00 1.40 H new ATOM 0 HA LYS A 42 3.234 -0.895 -16.321 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.907 1.160 -17.708 1.00 1.64 H new ATOM 0 HB3 LYS A 42 2.210 1.007 -17.296 1.00 1.64 H new ATOM 0 HG2 LYS A 42 2.433 2.614 -15.454 1.00 2.00 H new ATOM 0 HG3 LYS A 42 4.179 2.633 -15.610 1.00 2.00 H new ATOM 0 HD2 LYS A 42 2.420 3.380 -17.980 1.00 2.06 H new ATOM 0 HD3 LYS A 42 2.785 4.567 -16.743 1.00 2.06 H new ATOM 0 HE2 LYS A 42 5.052 4.665 -17.297 1.00 2.75 H new ATOM 0 HE3 LYS A 42 5.119 2.984 -17.789 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 5.273 4.464 -19.700 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 3.846 3.548 -19.789 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 3.782 5.177 -19.312 1.00 2.95 H new ATOM 676 N THR A 43 5.707 -0.969 -16.157 1.00 1.64 N ATOM 677 CA THR A 43 7.153 -1.098 -15.984 1.00 1.67 C ATOM 678 C THR A 43 7.881 -0.383 -17.121 1.00 1.80 C ATOM 679 O THR A 43 7.281 0.391 -17.867 1.00 1.84 O ATOM 680 CB THR A 43 7.559 -2.578 -15.968 1.00 1.74 C ATOM 681 OG1 THR A 43 7.393 -3.127 -17.268 1.00 1.89 O ATOM 682 CG2 THR A 43 6.684 -3.345 -14.974 1.00 1.67 C ATOM 0 H THR A 43 5.275 -1.715 -16.702 1.00 1.64 H new ATOM 0 HA THR A 43 7.430 -0.643 -15.033 1.00 1.67 H new ATOM 0 HB THR A 43 8.603 -2.662 -15.666 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.654 -4.072 -17.260 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.976 -4.395 -14.967 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.813 -2.925 -13.976 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.638 -3.262 -15.270 1.00 1.67 H new ATOM 690 N LYS A 44 9.180 -0.646 -17.249 1.00 1.88 N ATOM 691 CA LYS A 44 9.974 -0.017 -18.302 1.00 2.01 C ATOM 692 C LYS A 44 10.116 -0.951 -19.503 1.00 2.17 C ATOM 693 O LYS A 44 11.106 -0.895 -20.233 1.00 2.32 O ATOM 694 CB LYS A 44 11.367 0.336 -17.781 1.00 2.03 C ATOM 695 CG LYS A 44 11.325 1.704 -17.096 1.00 2.23 C ATOM 696 CD LYS A 44 12.661 2.420 -17.301 1.00 2.47 C ATOM 697 CE LYS A 44 13.765 1.662 -16.563 1.00 2.77 C ATOM 698 NZ LYS A 44 15.069 1.890 -17.250 1.00 3.19 N ATOM 0 H LYS A 44 9.700 -1.282 -16.645 1.00 1.88 H new ATOM 0 HA LYS A 44 9.457 0.892 -18.611 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.707 -0.424 -17.078 1.00 2.03 H new ATOM 0 HB3 LYS A 44 12.081 0.351 -18.604 1.00 2.03 H new ATOM 0 HG2 LYS A 44 10.513 2.303 -17.507 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.125 1.583 -16.031 1.00 2.23 H new ATOM 0 HD2 LYS A 44 12.894 2.480 -18.364 1.00 2.47 H new ATOM 0 HD3 LYS A 44 12.598 3.443 -16.931 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.823 1.999 -15.528 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.536 0.597 -16.539 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 15.820 1.375 -16.749 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 15.009 1.548 -18.230 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 15.288 2.907 -17.251 1.00 3.19 H new ATOM 712 N LEU A 45 9.117 -1.807 -19.704 1.00 2.17 N ATOM 713 CA LEU A 45 9.142 -2.745 -20.822 1.00 2.34 C ATOM 714 C LEU A 45 7.912 -2.564 -21.717 1.00 2.39 C ATOM 715 O LEU A 45 7.541 -3.466 -22.467 1.00 2.52 O ATOM 716 CB LEU A 45 9.167 -4.180 -20.295 1.00 2.37 C ATOM 717 CG LEU A 45 10.613 -4.669 -20.200 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.661 -5.970 -19.398 1.00 2.44 C ATOM 719 CD2 LEU A 45 11.160 -4.918 -21.608 1.00 2.68 C ATOM 0 H LEU A 45 8.288 -1.870 -19.113 1.00 2.17 H new ATOM 0 HA LEU A 45 10.039 -2.547 -21.409 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.692 -4.226 -19.315 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.596 -4.831 -20.957 1.00 2.37 H new ATOM 0 HG LEU A 45 11.220 -3.913 -19.702 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.692 -6.318 -19.331 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.271 -5.794 -18.395 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.054 -6.727 -19.895 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.191 -5.267 -21.542 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.553 -5.674 -22.106 1.00 2.68 H new ATOM 0 HD23 LEU A 45 11.127 -3.991 -22.180 1.00 2.68 H new ATOM 731 N ALA A 46 7.283 -1.391 -21.632 1.00 2.31 N ATOM 732 CA ALA A 46 6.098 -1.111 -22.443 1.00 2.37 C ATOM 733 C ALA A 46 4.982 -2.101 -22.121 1.00 2.36 C ATOM 734 O ALA A 46 4.232 -2.523 -23.001 1.00 2.48 O ATOM 735 CB ALA A 46 6.435 -1.199 -23.934 1.00 2.57 C ATOM 0 H ALA A 46 7.570 -0.629 -21.018 1.00 2.31 H new ATOM 0 HA ALA A 46 5.762 -0.101 -22.208 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.542 -0.988 -24.522 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.209 -0.471 -24.176 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.794 -2.201 -24.167 1.00 2.57 H new ATOM 741 N LYS A 47 4.879 -2.467 -20.846 1.00 2.22 N ATOM 742 CA LYS A 47 3.849 -3.409 -20.415 1.00 2.20 C ATOM 743 C LYS A 47 3.127 -2.883 -19.178 1.00 2.02 C ATOM 744 O LYS A 47 3.740 -2.303 -18.282 1.00 1.89 O ATOM 745 CB LYS A 47 4.469 -4.769 -20.088 1.00 2.26 C ATOM 746 CG LYS A 47 5.183 -5.317 -21.326 1.00 2.67 C ATOM 747 CD LYS A 47 4.173 -6.026 -22.231 1.00 2.87 C ATOM 748 CE LYS A 47 4.194 -7.532 -21.950 1.00 3.20 C ATOM 749 NZ LYS A 47 3.080 -7.878 -21.021 1.00 3.49 N ATOM 0 H LYS A 47 5.488 -2.130 -20.100 1.00 2.22 H new ATOM 0 HA LYS A 47 3.136 -3.522 -21.232 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.174 -4.670 -19.263 1.00 2.26 H new ATOM 0 HB3 LYS A 47 3.695 -5.465 -19.764 1.00 2.26 H new ATOM 0 HG2 LYS A 47 5.665 -4.504 -21.869 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.969 -6.011 -21.027 1.00 2.67 H new ATOM 0 HD2 LYS A 47 3.173 -5.628 -22.058 1.00 2.87 H new ATOM 0 HD3 LYS A 47 4.414 -5.838 -23.277 1.00 2.87 H new ATOM 0 HE2 LYS A 47 4.091 -8.088 -22.882 1.00 3.20 H new ATOM 0 HE3 LYS A 47 5.150 -7.818 -21.512 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 3.442 -7.923 -20.047 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 2.339 -7.151 -21.082 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 2.682 -8.802 -21.285 1.00 3.49 H new ATOM 763 N ASP A 48 1.814 -3.096 -19.140 1.00 2.03 N ATOM 764 CA ASP A 48 1.009 -2.642 -18.007 1.00 1.88 C ATOM 765 C ASP A 48 0.434 -3.838 -17.255 1.00 1.86 C ATOM 766 O ASP A 48 0.158 -4.885 -17.843 1.00 2.00 O ATOM 767 CB ASP A 48 -0.142 -1.754 -18.486 1.00 1.92 C ATOM 768 CG ASP A 48 0.407 -0.633 -19.361 1.00 1.98 C ATOM 769 OD1 ASP A 48 1.481 -0.141 -19.057 1.00 2.28 O ATOM 770 OD2 ASP A 48 -0.255 -0.283 -20.325 1.00 2.27 O ATOM 0 H ASP A 48 1.289 -3.575 -19.872 1.00 2.03 H new ATOM 0 HA ASP A 48 1.655 -2.068 -17.343 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.863 -2.348 -19.048 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.672 -1.335 -17.630 1.00 1.92 H new ATOM 775 N ILE A 49 0.255 -3.670 -15.950 1.00 1.70 N ATOM 776 CA ILE A 49 -0.289 -4.742 -15.122 1.00 1.69 C ATOM 777 C ILE A 49 -1.315 -4.185 -14.141 1.00 1.56 C ATOM 778 O ILE A 49 -1.320 -2.994 -13.831 1.00 1.46 O ATOM 779 CB ILE A 49 0.827 -5.436 -14.338 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.921 -5.889 -15.308 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.261 -6.655 -13.604 1.00 1.71 C ATOM 782 CD1 ILE A 49 3.096 -6.466 -14.518 1.00 2.11 C ATOM 0 H ILE A 49 0.476 -2.811 -15.446 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.769 -5.465 -15.781 1.00 1.69 H new ATOM 0 HB ILE A 49 1.246 -4.740 -13.611 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.526 -6.639 -15.993 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.255 -5.047 -15.915 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.058 -7.147 -13.047 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.519 -6.334 -12.914 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.159 -7.353 -14.328 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.875 -6.789 -15.208 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.496 -5.702 -13.851 1.00 2.11 H new ATOM 0 HD13 ILE A 49 2.756 -7.319 -13.931 1.00 2.11 H new ATOM 794 N CYS A 50 -2.183 -5.065 -13.652 1.00 1.60 N ATOM 795 CA CYS A 50 -3.213 -4.656 -12.702 1.00 1.51 C ATOM 796 C CYS A 50 -2.700 -4.797 -11.274 1.00 1.38 C ATOM 797 O CYS A 50 -1.809 -5.598 -10.993 1.00 1.44 O ATOM 798 CB CYS A 50 -4.473 -5.510 -12.866 1.00 1.63 C ATOM 799 SG CYS A 50 -5.601 -4.719 -14.042 1.00 1.82 S ATOM 0 H CYS A 50 -2.195 -6.056 -13.894 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.459 -3.613 -12.903 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.205 -6.506 -13.219 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -4.967 -5.635 -11.902 1.00 1.63 H new ATOM 804 N ALA A 51 -3.276 -4.007 -10.377 1.00 1.23 N ATOM 805 CA ALA A 51 -2.875 -4.045 -8.973 1.00 1.13 C ATOM 806 C ALA A 51 -4.006 -3.545 -8.080 1.00 1.06 C ATOM 807 O ALA A 51 -4.765 -2.651 -8.456 1.00 1.05 O ATOM 808 CB ALA A 51 -1.641 -3.170 -8.747 1.00 1.03 C ATOM 0 H ALA A 51 -4.015 -3.338 -10.591 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.641 -5.079 -8.718 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.355 -3.209 -7.696 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.818 -3.536 -9.361 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.869 -2.141 -9.023 1.00 1.03 H new ATOM 814 N ASP A 52 -4.105 -4.129 -6.889 1.00 1.07 N ATOM 815 CA ASP A 52 -5.143 -3.733 -5.941 1.00 1.06 C ATOM 816 C ASP A 52 -4.626 -2.600 -5.047 1.00 0.96 C ATOM 817 O ASP A 52 -3.448 -2.580 -4.695 1.00 0.93 O ATOM 818 CB ASP A 52 -5.548 -4.923 -5.064 1.00 1.20 C ATOM 819 CG ASP A 52 -7.044 -4.861 -4.773 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.786 -4.476 -5.662 1.00 2.22 O ATOM 821 OD2 ASP A 52 -7.427 -5.201 -3.666 1.00 2.15 O ATOM 0 H ASP A 52 -3.487 -4.870 -6.559 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.012 -3.391 -6.503 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.304 -5.858 -5.568 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -4.985 -4.908 -4.131 1.00 1.20 H new ATOM 826 N PRO A 53 -5.485 -1.637 -4.666 1.00 0.98 N ATOM 827 CA PRO A 53 -5.056 -0.512 -3.813 1.00 1.00 C ATOM 828 C PRO A 53 -4.954 -0.874 -2.329 1.00 1.09 C ATOM 829 O PRO A 53 -4.590 -0.037 -1.502 1.00 1.21 O ATOM 830 CB PRO A 53 -6.158 0.514 -4.047 1.00 1.10 C ATOM 831 CG PRO A 53 -7.393 -0.253 -4.503 1.00 1.13 C ATOM 832 CD PRO A 53 -6.919 -1.605 -5.044 1.00 1.07 C ATOM 0 HA PRO A 53 -4.053 -0.167 -4.065 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.366 1.071 -3.134 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.855 1.240 -4.801 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.086 -0.393 -3.673 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.927 0.303 -5.274 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.471 -2.433 -4.599 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.053 -1.676 -6.123 1.00 1.07 H new ATOM 840 N LYS A 54 -5.274 -2.124 -1.993 1.00 1.09 N ATOM 841 CA LYS A 54 -5.205 -2.562 -0.601 1.00 1.23 C ATOM 842 C LYS A 54 -4.059 -3.552 -0.395 1.00 1.25 C ATOM 843 O LYS A 54 -4.086 -4.363 0.530 1.00 1.42 O ATOM 844 CB LYS A 54 -6.517 -3.230 -0.187 1.00 1.34 C ATOM 845 CG LYS A 54 -6.622 -3.248 1.340 1.00 1.87 C ATOM 846 CD LYS A 54 -7.312 -1.970 1.819 1.00 2.30 C ATOM 847 CE LYS A 54 -8.016 -2.239 3.150 1.00 2.83 C ATOM 848 NZ LYS A 54 -9.250 -3.039 2.906 1.00 3.39 N ATOM 0 H LYS A 54 -5.578 -2.839 -2.653 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.030 -1.680 0.015 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.362 -2.690 -0.614 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.558 -4.247 -0.577 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.185 -4.122 1.666 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -5.629 -3.326 1.783 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -6.580 -1.171 1.938 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.034 -1.633 1.075 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -7.349 -2.776 3.825 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.270 -1.297 3.636 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -9.922 -2.886 3.684 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -9.685 -2.742 2.009 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -9.005 -4.048 2.854 1.00 3.39 H new ATOM 862 N LYS A 55 -3.050 -3.483 -1.264 1.00 1.14 N ATOM 863 CA LYS A 55 -1.908 -4.387 -1.152 1.00 1.19 C ATOM 864 C LYS A 55 -0.730 -3.678 -0.487 1.00 1.18 C ATOM 865 O LYS A 55 -0.793 -2.486 -0.188 1.00 1.12 O ATOM 866 CB LYS A 55 -1.485 -4.894 -2.539 1.00 1.15 C ATOM 867 CG LYS A 55 -1.315 -6.416 -2.505 1.00 1.31 C ATOM 868 CD LYS A 55 -2.630 -7.087 -2.907 1.00 1.80 C ATOM 869 CE LYS A 55 -2.706 -8.481 -2.282 1.00 2.02 C ATOM 870 NZ LYS A 55 -3.467 -8.411 -1.002 1.00 2.31 N ATOM 0 H LYS A 55 -3.000 -2.823 -2.040 1.00 1.14 H new ATOM 0 HA LYS A 55 -2.207 -5.237 -0.538 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -2.235 -4.619 -3.281 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.550 -4.421 -2.840 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -0.518 -6.719 -3.184 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.021 -6.737 -1.506 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.475 -6.482 -2.576 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -2.696 -7.160 -3.993 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -3.192 -9.173 -2.969 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -1.702 -8.865 -2.100 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -3.519 -9.359 -0.577 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -2.985 -7.763 -0.347 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -4.429 -8.062 -1.189 1.00 2.31 H new ATOM 884 N LYS A 56 0.344 -4.428 -0.256 1.00 1.29 N ATOM 885 CA LYS A 56 1.532 -3.870 0.377 1.00 1.34 C ATOM 886 C LYS A 56 2.471 -3.274 -0.663 1.00 1.24 C ATOM 887 O LYS A 56 2.874 -2.114 -0.563 1.00 1.23 O ATOM 888 CB LYS A 56 2.278 -4.947 1.166 1.00 1.51 C ATOM 889 CG LYS A 56 3.068 -4.295 2.302 1.00 2.15 C ATOM 890 CD LYS A 56 4.288 -5.154 2.635 1.00 2.42 C ATOM 891 CE LYS A 56 5.487 -4.679 1.813 1.00 3.16 C ATOM 892 NZ LYS A 56 6.086 -3.476 2.458 1.00 3.69 N ATOM 0 H LYS A 56 0.415 -5.417 -0.496 1.00 1.29 H new ATOM 0 HA LYS A 56 1.205 -3.083 1.057 1.00 1.34 H new ATOM 0 HB2 LYS A 56 1.571 -5.672 1.570 1.00 1.51 H new ATOM 0 HB3 LYS A 56 2.953 -5.493 0.507 1.00 1.51 H new ATOM 0 HG2 LYS A 56 3.384 -3.293 2.011 1.00 2.15 H new ATOM 0 HG3 LYS A 56 2.435 -4.186 3.183 1.00 2.15 H new ATOM 0 HD2 LYS A 56 4.514 -5.087 3.699 1.00 2.42 H new ATOM 0 HD3 LYS A 56 4.078 -6.202 2.419 1.00 2.42 H new ATOM 0 HE2 LYS A 56 6.230 -5.474 1.740 1.00 3.16 H new ATOM 0 HE3 LYS A 56 5.174 -4.442 0.796 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 6.631 -2.939 1.753 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 5.329 -2.875 2.842 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 6.717 -3.774 3.230 1.00 3.69 H new ATOM 906 N TRP A 57 2.813 -4.075 -1.664 1.00 1.22 N ATOM 907 CA TRP A 57 3.707 -3.607 -2.717 1.00 1.16 C ATOM 908 C TRP A 57 3.005 -2.560 -3.577 1.00 1.02 C ATOM 909 O TRP A 57 3.646 -1.673 -4.142 1.00 0.98 O ATOM 910 CB TRP A 57 4.194 -4.766 -3.595 1.00 1.22 C ATOM 911 CG TRP A 57 3.036 -5.475 -4.224 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.364 -6.509 -3.670 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.417 -5.230 -5.520 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.370 -6.914 -4.544 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.362 -6.155 -5.696 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.668 -4.303 -6.548 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.581 -6.161 -6.854 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.884 -4.306 -7.713 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.843 -5.233 -7.865 1.00 1.20 C ATOM 0 H TRP A 57 2.491 -5.037 -1.770 1.00 1.22 H new ATOM 0 HA TRP A 57 4.577 -3.157 -2.240 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.860 -4.387 -4.370 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.773 -5.467 -2.993 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.569 -6.947 -2.704 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.722 -7.680 -4.359 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.468 -3.585 -6.441 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.219 -6.877 -6.967 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.084 -3.590 -8.497 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.244 -5.230 -8.764 1.00 1.20 H new ATOM 930 N VAL A 58 1.678 -2.652 -3.654 1.00 0.97 N ATOM 931 CA VAL A 58 0.910 -1.685 -4.428 1.00 0.87 C ATOM 932 C VAL A 58 0.862 -0.366 -3.671 1.00 0.89 C ATOM 933 O VAL A 58 0.951 0.710 -4.260 1.00 0.88 O ATOM 934 CB VAL A 58 -0.522 -2.176 -4.668 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.274 -1.165 -5.547 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.485 -3.536 -5.370 1.00 0.93 C ATOM 0 H VAL A 58 1.122 -3.375 -3.197 1.00 0.97 H new ATOM 0 HA VAL A 58 1.397 -1.555 -5.395 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.035 -2.275 -3.711 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.292 -1.516 -5.716 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.303 -0.198 -5.046 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.762 -1.063 -6.504 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.503 -3.885 -5.541 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.030 -3.438 -6.326 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.045 -4.254 -4.744 1.00 0.93 H new ATOM 946 N GLN A 59 0.726 -0.465 -2.352 1.00 0.99 N ATOM 947 CA GLN A 59 0.676 0.728 -1.518 1.00 1.08 C ATOM 948 C GLN A 59 2.011 1.448 -1.589 1.00 1.13 C ATOM 949 O GLN A 59 2.075 2.659 -1.804 1.00 1.21 O ATOM 950 CB GLN A 59 0.373 0.364 -0.063 1.00 1.22 C ATOM 951 CG GLN A 59 0.119 1.641 0.740 1.00 1.67 C ATOM 952 CD GLN A 59 -1.365 1.988 0.690 1.00 2.01 C ATOM 953 OE1 GLN A 59 -2.193 1.289 1.276 1.00 2.67 O ATOM 954 NE2 GLN A 59 -1.755 3.036 0.019 1.00 2.31 N ATOM 0 H GLN A 59 0.650 -1.347 -1.845 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.119 1.376 -1.887 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.499 -0.288 -0.014 1.00 1.22 H new ATOM 0 HB3 GLN A 59 1.209 -0.188 0.367 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.436 1.502 1.774 1.00 1.67 H new ATOM 0 HG3 GLN A 59 0.709 2.462 0.333 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -1.070 3.615 -0.466 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -2.745 3.277 -0.021 1.00 2.31 H new ATOM 963 N ASP A 60 3.081 0.680 -1.430 1.00 1.13 N ATOM 964 CA ASP A 60 4.419 1.244 -1.503 1.00 1.20 C ATOM 965 C ASP A 60 4.688 1.721 -2.925 1.00 1.12 C ATOM 966 O ASP A 60 5.356 2.730 -3.146 1.00 1.20 O ATOM 967 CB ASP A 60 5.469 0.199 -1.110 1.00 1.26 C ATOM 968 CG ASP A 60 6.593 0.870 -0.326 1.00 1.41 C ATOM 969 OD1 ASP A 60 7.233 1.748 -0.882 1.00 1.75 O ATOM 970 OD2 ASP A 60 6.797 0.496 0.817 1.00 1.87 O ATOM 0 H ASP A 60 3.049 -0.324 -1.252 1.00 1.13 H new ATOM 0 HA ASP A 60 4.484 2.082 -0.809 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.009 -0.584 -0.507 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.871 -0.281 -2.003 1.00 1.26 H new ATOM 975 N SER A 61 4.146 0.978 -3.888 1.00 1.01 N ATOM 976 CA SER A 61 4.313 1.325 -5.292 1.00 0.96 C ATOM 977 C SER A 61 3.628 2.653 -5.586 1.00 0.98 C ATOM 978 O SER A 61 4.230 3.571 -6.142 1.00 1.05 O ATOM 979 CB SER A 61 3.714 0.243 -6.189 1.00 0.90 C ATOM 980 OG SER A 61 4.702 -0.743 -6.460 1.00 0.96 O ATOM 0 H SER A 61 3.592 0.138 -3.721 1.00 1.01 H new ATOM 0 HA SER A 61 5.380 1.408 -5.498 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.852 -0.213 -5.702 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.358 0.683 -7.120 1.00 0.90 H new ATOM 0 HG SER A 61 4.692 -1.420 -5.751 1.00 0.96 H new ATOM 986 N MET A 62 2.357 2.746 -5.200 1.00 0.97 N ATOM 987 CA MET A 62 1.596 3.972 -5.422 1.00 1.03 C ATOM 988 C MET A 62 2.221 5.124 -4.645 1.00 1.17 C ATOM 989 O MET A 62 2.381 6.228 -5.167 1.00 1.25 O ATOM 990 CB MET A 62 0.143 3.792 -4.975 1.00 1.03 C ATOM 991 CG MET A 62 -0.780 4.588 -5.899 1.00 1.58 C ATOM 992 SD MET A 62 -2.409 3.801 -5.950 1.00 1.92 S ATOM 993 CE MET A 62 -2.898 4.182 -4.250 1.00 1.85 C ATOM 0 H MET A 62 1.839 1.998 -4.739 1.00 0.97 H new ATOM 0 HA MET A 62 1.616 4.197 -6.488 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.127 2.736 -4.997 1.00 1.03 H new ATOM 0 HB3 MET A 62 0.024 4.130 -3.946 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.871 5.614 -5.543 1.00 1.58 H new ATOM 0 HG3 MET A 62 -0.356 4.635 -6.902 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.964 3.992 -4.127 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.335 3.553 -3.560 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.689 5.231 -4.038 1.00 1.85 H new ATOM 1003 N LYS A 63 2.587 4.852 -3.397 1.00 1.24 N ATOM 1004 CA LYS A 63 3.211 5.872 -2.563 1.00 1.40 C ATOM 1005 C LYS A 63 4.563 6.254 -3.151 1.00 1.44 C ATOM 1006 O LYS A 63 4.976 7.413 -3.107 1.00 1.58 O ATOM 1007 CB LYS A 63 3.411 5.354 -1.136 1.00 1.47 C ATOM 1008 CG LYS A 63 3.463 6.536 -0.167 1.00 1.72 C ATOM 1009 CD LYS A 63 3.770 6.027 1.243 1.00 1.92 C ATOM 1010 CE LYS A 63 5.274 5.785 1.381 1.00 2.24 C ATOM 1011 NZ LYS A 63 5.953 7.065 1.730 1.00 2.73 N ATOM 0 H LYS A 63 2.464 3.946 -2.945 1.00 1.24 H new ATOM 0 HA LYS A 63 2.557 6.744 -2.534 1.00 1.40 H new ATOM 0 HB2 LYS A 63 2.597 4.683 -0.864 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.334 4.777 -1.073 1.00 1.47 H new ATOM 0 HG2 LYS A 63 4.227 7.246 -0.483 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.512 7.068 -0.174 1.00 1.72 H new ATOM 0 HD2 LYS A 63 3.438 6.754 1.984 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.223 5.104 1.435 1.00 1.92 H new ATOM 0 HE2 LYS A 63 5.464 5.038 2.152 1.00 2.24 H new ATOM 0 HE3 LYS A 63 5.677 5.390 0.448 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 6.976 6.901 1.824 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 5.782 7.765 0.980 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 5.576 7.424 2.630 1.00 2.73 H new ATOM 1025 N TYR A 64 5.240 5.257 -3.713 1.00 1.34 N ATOM 1026 CA TYR A 64 6.543 5.473 -4.330 1.00 1.39 C ATOM 1027 C TYR A 64 6.407 6.443 -5.502 1.00 1.43 C ATOM 1028 O TYR A 64 7.088 7.467 -5.563 1.00 1.56 O ATOM 1029 CB TYR A 64 7.111 4.123 -4.812 1.00 1.30 C ATOM 1030 CG TYR A 64 8.374 4.316 -5.627 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.470 4.994 -5.082 1.00 1.54 C ATOM 1032 CD2 TYR A 64 8.438 3.814 -6.931 1.00 1.43 C ATOM 1033 CE1 TYR A 64 10.631 5.170 -5.845 1.00 1.59 C ATOM 1034 CE2 TYR A 64 9.596 3.988 -7.694 1.00 1.50 C ATOM 1035 CZ TYR A 64 10.695 4.666 -7.150 1.00 1.48 C ATOM 1036 OH TYR A 64 11.840 4.840 -7.902 1.00 1.57 O ATOM 0 H TYR A 64 4.908 4.293 -3.753 1.00 1.34 H new ATOM 0 HA TYR A 64 7.227 5.905 -3.599 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.324 3.488 -3.952 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.363 3.605 -5.413 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.421 5.381 -4.075 1.00 1.54 H new ATOM 0 HD2 TYR A 64 7.591 3.291 -7.349 1.00 1.43 H new ATOM 0 HE1 TYR A 64 11.477 5.695 -5.427 1.00 1.59 H new ATOM 0 HE2 TYR A 64 9.644 3.601 -8.701 1.00 1.50 H new ATOM 0 HH TYR A 64 11.718 4.429 -8.783 1.00 1.57 H new ATOM 1046 N LEU A 65 5.517 6.108 -6.425 1.00 1.34 N ATOM 1047 CA LEU A 65 5.294 6.954 -7.588 1.00 1.41 C ATOM 1048 C LEU A 65 4.669 8.271 -7.158 1.00 1.53 C ATOM 1049 O LEU A 65 5.037 9.342 -7.638 1.00 1.67 O ATOM 1050 CB LEU A 65 4.377 6.252 -8.587 1.00 1.32 C ATOM 1051 CG LEU A 65 5.143 5.102 -9.243 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.194 4.275 -10.110 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.263 5.675 -10.113 1.00 1.41 C ATOM 0 H LEU A 65 4.943 5.265 -6.393 1.00 1.34 H new ATOM 0 HA LEU A 65 6.254 7.149 -8.066 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.489 5.873 -8.081 1.00 1.32 H new ATOM 0 HB3 LEU A 65 4.035 6.957 -9.345 1.00 1.32 H new ATOM 0 HG LEU A 65 5.569 4.462 -8.470 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.745 3.457 -10.575 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.396 3.868 -9.489 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.764 4.909 -10.885 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.812 4.859 -10.583 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.834 6.315 -10.884 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.942 6.260 -9.493 1.00 1.41 H new ATOM 1065 N ASP A 66 3.730 8.175 -6.230 1.00 1.50 N ATOM 1066 CA ASP A 66 3.064 9.364 -5.715 1.00 1.63 C ATOM 1067 C ASP A 66 4.070 10.261 -4.999 1.00 1.79 C ATOM 1068 O ASP A 66 3.915 11.480 -4.958 1.00 1.95 O ATOM 1069 CB ASP A 66 1.955 8.977 -4.734 1.00 1.59 C ATOM 1070 CG ASP A 66 0.734 8.496 -5.510 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.453 9.069 -6.550 1.00 1.79 O ATOM 1072 OD2 ASP A 66 0.097 7.561 -5.052 1.00 1.88 O ATOM 0 H ASP A 66 3.413 7.296 -5.820 1.00 1.50 H new ATOM 0 HA ASP A 66 2.628 9.900 -6.558 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.305 8.192 -4.064 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.690 9.832 -4.112 1.00 1.59 H new ATOM 1077 N GLN A 67 5.105 9.642 -4.430 1.00 1.77 N ATOM 1078 CA GLN A 67 6.126 10.396 -3.716 1.00 1.93 C ATOM 1079 C GLN A 67 7.269 10.822 -4.644 1.00 1.94 C ATOM 1080 O GLN A 67 8.297 11.315 -4.179 1.00 1.94 O ATOM 1081 CB GLN A 67 6.707 9.556 -2.579 1.00 1.99 C ATOM 1082 CG GLN A 67 7.567 10.442 -1.677 1.00 2.39 C ATOM 1083 CD GLN A 67 7.527 9.906 -0.249 1.00 2.65 C ATOM 1084 OE1 GLN A 67 8.454 9.226 0.192 1.00 3.11 O ATOM 1085 NE2 GLN A 67 6.498 10.174 0.507 1.00 3.00 N ATOM 0 H GLN A 67 5.255 8.633 -4.451 1.00 1.77 H new ATOM 0 HA GLN A 67 5.645 11.290 -3.318 1.00 1.93 H new ATOM 0 HB2 GLN A 67 5.902 9.102 -2.000 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.307 8.741 -2.985 1.00 1.99 H new ATOM 0 HG2 GLN A 67 8.594 10.461 -2.041 1.00 2.39 H new ATOM 0 HG3 GLN A 67 7.201 11.468 -1.702 1.00 2.39 H new ATOM 0 HE21 GLN A 67 5.730 10.737 0.142 1.00 3.00 H new ATOM 0 HE22 GLN A 67 6.462 9.820 1.463 1.00 3.00 H new