USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=13 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= -4.3! C(o=-4.3!,f=-5!) USER MOD Single : A 15 ASN : amide:sc= -0.03 X(o=-0.03,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 141:sc= -0.962 (180deg=-1.64!) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.0088) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0404 USER MOD Single : A 26 TYR OH : rot -35:sc= -1.21 USER MOD Single : A 30 THR OG1 : rot -33:sc= -1.35 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 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= 0.00164 USER MOD Single : A 44 LYS NZ :NH3+ -137:sc= 0.0383 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00733) USER MOD Single : A 55 LYS NZ :NH3+ -120:sc= 1.2 (180deg=-0.245) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.0796 K(o=-0.08,f=-0.86) USER MOD Single : A 61 SER OG : rot 93:sc= 0.513 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -109:sc= -0.529 (180deg=-1.96) 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 -9.490 -3.212 -15.252 1.00 1.73 N ATOM 114 CA CYS A 10 -8.505 -4.223 -14.876 1.00 1.73 C ATOM 115 C CYS A 10 -9.158 -5.334 -14.058 1.00 1.76 C ATOM 116 O CYS A 10 -10.007 -5.083 -13.201 1.00 2.04 O ATOM 117 CB CYS A 10 -7.370 -3.586 -14.052 1.00 1.70 C ATOM 118 SG CYS A 10 -5.826 -3.587 -15.003 1.00 2.06 S ATOM 0 HA CYS A 10 -8.094 -4.648 -15.792 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.637 -2.565 -13.781 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.233 -4.138 -13.122 1.00 1.70 H new ATOM 123 N PHE A 11 -8.736 -6.564 -14.328 1.00 1.84 N ATOM 124 CA PHE A 11 -9.263 -7.720 -13.611 1.00 1.87 C ATOM 125 C PHE A 11 -8.109 -8.542 -13.050 1.00 1.89 C ATOM 126 O PHE A 11 -6.944 -8.259 -13.335 1.00 2.03 O ATOM 127 CB PHE A 11 -10.105 -8.597 -14.541 1.00 2.02 C ATOM 128 CG PHE A 11 -11.439 -7.930 -14.785 1.00 2.03 C ATOM 129 CD1 PHE A 11 -12.249 -7.565 -13.702 1.00 2.35 C ATOM 130 CD2 PHE A 11 -11.865 -7.676 -16.094 1.00 2.39 C ATOM 131 CE1 PHE A 11 -13.484 -6.945 -13.929 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.099 -7.056 -16.321 1.00 2.43 C ATOM 133 CZ PHE A 11 -13.908 -6.691 -15.238 1.00 2.16 C ATOM 0 H PHE A 11 -8.034 -6.786 -15.034 1.00 1.84 H new ATOM 0 HA PHE A 11 -9.895 -7.364 -12.798 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -9.584 -8.750 -15.486 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -10.253 -9.581 -14.096 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -11.921 -7.762 -12.692 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -11.241 -7.959 -16.929 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -14.109 -6.663 -13.094 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -13.427 -6.859 -17.331 1.00 2.43 H new ATOM 0 HZ PHE A 11 -14.860 -6.213 -15.413 1.00 2.16 H new ATOM 143 N ASN A 12 -8.443 -9.554 -12.238 1.00 1.97 N ATOM 144 CA ASN A 12 -7.432 -10.430 -11.610 1.00 2.02 C ATOM 145 C ASN A 12 -6.231 -9.624 -11.103 1.00 1.88 C ATOM 146 O ASN A 12 -5.171 -9.597 -11.726 1.00 1.90 O ATOM 147 CB ASN A 12 -6.948 -11.511 -12.589 1.00 2.19 C ATOM 148 CG ASN A 12 -6.427 -10.874 -13.874 1.00 2.61 C ATOM 149 OD1 ASN A 12 -7.209 -10.494 -14.746 1.00 3.12 O ATOM 150 ND2 ASN A 12 -5.141 -10.737 -14.047 1.00 3.11 N ATOM 0 H ASN A 12 -9.406 -9.790 -11.997 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.914 -10.913 -10.760 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -6.160 -12.104 -12.125 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -7.766 -12.193 -12.820 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -4.784 -10.315 -14.904 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -4.493 -11.052 -13.325 1.00 3.11 H new ATOM 157 N LEU A 13 -6.427 -8.956 -9.968 1.00 1.77 N ATOM 158 CA LEU A 13 -5.372 -8.132 -9.376 1.00 1.64 C ATOM 159 C LEU A 13 -4.106 -8.949 -9.134 1.00 1.72 C ATOM 160 O LEU A 13 -4.162 -10.104 -8.711 1.00 1.94 O ATOM 161 CB LEU A 13 -5.845 -7.534 -8.053 1.00 1.56 C ATOM 162 CG LEU A 13 -7.095 -6.687 -8.301 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.946 -6.651 -7.033 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.679 -5.263 -8.681 1.00 1.39 C ATOM 0 H LEU A 13 -7.301 -8.968 -9.442 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.144 -7.331 -10.079 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -6.065 -8.328 -7.339 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -5.057 -6.921 -7.615 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.675 -7.124 -9.114 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.836 -6.048 -7.209 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -8.242 -7.665 -6.765 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.367 -6.214 -6.219 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.569 -4.659 -8.858 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.098 -4.825 -7.869 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.073 -5.290 -9.587 1.00 1.39 H new ATOM 176 N ALA A 14 -2.964 -8.329 -9.413 1.00 1.59 N ATOM 177 CA ALA A 14 -1.677 -8.994 -9.232 1.00 1.66 C ATOM 178 C ALA A 14 -1.475 -9.383 -7.772 1.00 1.65 C ATOM 179 O ALA A 14 -1.802 -8.624 -6.859 1.00 1.57 O ATOM 180 CB ALA A 14 -0.537 -8.070 -9.662 1.00 1.59 C ATOM 0 H ALA A 14 -2.902 -7.373 -9.763 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.673 -9.892 -9.849 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.417 -8.579 -9.522 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.657 -7.809 -10.713 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.556 -7.163 -9.058 1.00 1.59 H new ATOM 186 N ASN A 15 -0.927 -10.576 -7.562 1.00 1.79 N ATOM 187 CA ASN A 15 -0.678 -11.062 -6.208 1.00 1.82 C ATOM 188 C ASN A 15 0.792 -10.883 -5.849 1.00 1.80 C ATOM 189 O ASN A 15 1.137 -10.595 -4.703 1.00 1.76 O ATOM 190 CB ASN A 15 -1.047 -12.542 -6.091 1.00 2.04 C ATOM 191 CG ASN A 15 -2.510 -12.671 -5.685 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.829 -13.311 -4.682 1.00 2.95 O ATOM 193 ND2 ASN A 15 -3.430 -12.096 -6.411 1.00 2.78 N ATOM 0 H ASN A 15 -0.649 -11.219 -8.304 1.00 1.79 H new ATOM 0 HA ASN A 15 -1.296 -10.484 -5.521 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.877 -13.046 -7.042 1.00 2.04 H new ATOM 0 HB3 ASN A 15 -0.410 -13.029 -5.353 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -4.412 -12.177 -6.148 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -3.167 -11.566 -7.242 1.00 2.78 H new ATOM 200 N ARG A 16 1.654 -11.051 -6.847 1.00 1.88 N ATOM 201 CA ARG A 16 3.091 -10.901 -6.633 1.00 1.89 C ATOM 202 C ARG A 16 3.446 -9.424 -6.489 1.00 1.70 C ATOM 203 O ARG A 16 2.614 -8.547 -6.724 1.00 1.66 O ATOM 204 CB ARG A 16 3.873 -11.492 -7.807 1.00 2.03 C ATOM 205 CG ARG A 16 3.773 -13.018 -7.771 1.00 2.27 C ATOM 206 CD ARG A 16 3.762 -13.565 -9.200 1.00 2.52 C ATOM 207 NE ARG A 16 2.397 -13.596 -9.731 1.00 3.05 N ATOM 208 CZ ARG A 16 2.081 -14.270 -10.847 1.00 3.51 C ATOM 209 NH1 ARG A 16 2.990 -14.937 -11.518 1.00 3.65 N ATOM 210 NH2 ARG A 16 0.848 -14.261 -11.273 1.00 4.27 N ATOM 0 H ARG A 16 1.388 -11.289 -7.802 1.00 1.88 H new ATOM 0 HA ARG A 16 3.358 -11.434 -5.720 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.477 -11.113 -8.749 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.917 -11.184 -7.754 1.00 2.03 H new ATOM 0 HG2 ARG A 16 4.615 -13.435 -7.218 1.00 2.27 H new ATOM 0 HG3 ARG A 16 2.866 -13.321 -7.248 1.00 2.27 H new ATOM 0 HD2 ARG A 16 4.392 -12.944 -9.837 1.00 2.52 H new ATOM 0 HD3 ARG A 16 4.186 -14.569 -9.214 1.00 2.52 H new ATOM 0 HE ARG A 16 1.663 -13.089 -9.236 1.00 3.05 H new ATOM 0 HH11 ARG A 16 3.957 -14.949 -11.193 1.00 3.65 H new ATOM 0 HH12 ARG A 16 2.730 -15.443 -12.364 1.00 3.65 H new ATOM 0 HH21 ARG A 16 0.134 -13.745 -10.759 1.00 4.27 H new ATOM 0 HH22 ARG A 16 0.598 -14.770 -12.121 1.00 4.27 H new ATOM 224 N LYS A 17 4.689 -9.158 -6.098 1.00 1.67 N ATOM 225 CA LYS A 17 5.136 -7.778 -5.924 1.00 1.53 C ATOM 226 C LYS A 17 5.942 -7.318 -7.135 1.00 1.51 C ATOM 227 O LYS A 17 6.683 -8.093 -7.741 1.00 1.61 O ATOM 228 CB LYS A 17 6.004 -7.640 -4.670 1.00 1.59 C ATOM 229 CG LYS A 17 5.297 -8.281 -3.472 1.00 1.98 C ATOM 230 CD LYS A 17 6.184 -8.161 -2.227 1.00 2.07 C ATOM 231 CE LYS A 17 5.692 -7.006 -1.351 1.00 2.71 C ATOM 232 NZ LYS A 17 6.484 -5.780 -1.656 1.00 3.18 N ATOM 0 H LYS A 17 5.395 -9.866 -5.898 1.00 1.67 H new ATOM 0 HA LYS A 17 4.248 -7.155 -5.818 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.970 -8.118 -4.832 1.00 1.59 H new ATOM 0 HB3 LYS A 17 6.200 -6.587 -4.467 1.00 1.59 H new ATOM 0 HG2 LYS A 17 4.339 -7.791 -3.297 1.00 1.98 H new ATOM 0 HG3 LYS A 17 5.085 -9.330 -3.680 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.162 -9.093 -1.662 1.00 2.07 H new ATOM 0 HD3 LYS A 17 7.220 -7.991 -2.522 1.00 2.07 H new ATOM 0 HE2 LYS A 17 4.633 -6.823 -1.533 1.00 2.71 H new ATOM 0 HE3 LYS A 17 5.794 -7.265 -0.297 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 5.857 -4.950 -1.645 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.229 -5.661 -0.940 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 6.919 -5.873 -2.596 1.00 3.18 H new ATOM 246 N ILE A 18 5.789 -6.042 -7.478 1.00 1.40 N ATOM 247 CA ILE A 18 6.504 -5.470 -8.616 1.00 1.41 C ATOM 248 C ILE A 18 7.619 -4.539 -8.115 1.00 1.34 C ATOM 249 O ILE A 18 7.418 -3.803 -7.149 1.00 1.25 O ATOM 250 CB ILE A 18 5.535 -4.673 -9.496 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.363 -5.572 -9.902 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.253 -4.181 -10.753 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.311 -4.743 -10.642 1.00 1.39 C ATOM 0 H ILE A 18 5.180 -5.387 -6.988 1.00 1.40 H new ATOM 0 HA ILE A 18 6.941 -6.279 -9.201 1.00 1.41 H new ATOM 0 HB ILE A 18 5.167 -3.814 -8.935 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.717 -6.382 -10.540 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.922 -6.032 -9.018 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.556 -3.616 -11.372 1.00 1.42 H new ATOM 0 HG22 ILE A 18 7.088 -3.540 -10.468 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.628 -5.036 -11.316 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.478 -5.385 -10.930 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.948 -3.949 -9.989 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.756 -4.304 -11.535 1.00 1.39 H new ATOM 265 N PRO A 19 8.807 -4.552 -8.749 1.00 1.42 N ATOM 266 CA PRO A 19 9.919 -3.687 -8.313 1.00 1.41 C ATOM 267 C PRO A 19 9.760 -2.238 -8.762 1.00 1.34 C ATOM 268 O PRO A 19 9.041 -1.938 -9.716 1.00 1.33 O ATOM 269 CB PRO A 19 11.126 -4.335 -8.975 1.00 1.55 C ATOM 270 CG PRO A 19 10.610 -5.128 -10.167 1.00 1.63 C ATOM 271 CD PRO A 19 9.123 -5.407 -9.920 1.00 1.56 C ATOM 0 HA PRO A 19 9.988 -3.621 -7.227 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.842 -3.578 -9.296 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.646 -4.988 -8.274 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.747 -4.566 -11.091 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.163 -6.061 -10.276 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.515 -5.145 -10.786 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.941 -6.461 -9.710 1.00 1.56 H new ATOM 279 N LEU A 20 10.434 -1.344 -8.047 1.00 1.32 N ATOM 280 CA LEU A 20 10.366 0.082 -8.354 1.00 1.31 C ATOM 281 C LEU A 20 11.292 0.440 -9.514 1.00 1.40 C ATOM 282 O LEU A 20 10.946 1.248 -10.375 1.00 1.43 O ATOM 283 CB LEU A 20 10.767 0.907 -7.130 1.00 1.31 C ATOM 284 CG LEU A 20 9.919 0.484 -5.928 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.531 1.052 -4.646 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.496 1.020 -6.094 1.00 1.19 C ATOM 0 H LEU A 20 11.031 -1.579 -7.254 1.00 1.32 H new ATOM 0 HA LEU A 20 9.338 0.310 -8.636 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.825 0.762 -6.911 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.626 1.969 -7.332 1.00 1.31 H new ATOM 0 HG LEU A 20 9.893 -0.604 -5.867 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.927 0.751 -3.790 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.545 0.671 -4.527 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.557 2.140 -4.706 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.892 0.719 -5.238 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.522 2.108 -6.155 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.059 0.615 -7.007 1.00 1.19 H new ATOM 298 N GLN A 21 12.476 -0.165 -9.517 1.00 1.48 N ATOM 299 CA GLN A 21 13.458 0.101 -10.570 1.00 1.59 C ATOM 300 C GLN A 21 12.884 -0.207 -11.949 1.00 1.61 C ATOM 301 O GLN A 21 13.251 0.419 -12.944 1.00 1.69 O ATOM 302 CB GLN A 21 14.714 -0.745 -10.354 1.00 1.68 C ATOM 303 CG GLN A 21 15.870 -0.163 -11.172 1.00 1.78 C ATOM 304 CD GLN A 21 17.176 -0.337 -10.404 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.471 -1.424 -9.905 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.985 0.679 -10.278 1.00 2.28 N ATOM 0 H GLN A 21 12.779 -0.836 -8.811 1.00 1.48 H new ATOM 0 HA GLN A 21 13.713 1.160 -10.520 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.976 -0.762 -9.296 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.526 -1.776 -10.653 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.934 -0.664 -12.138 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.692 0.893 -11.372 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.741 1.579 -10.691 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.861 0.573 -9.767 1.00 2.28 H new ATOM 315 N ARG A 22 11.979 -1.178 -11.998 1.00 1.58 N ATOM 316 CA ARG A 22 11.359 -1.562 -13.261 1.00 1.64 C ATOM 317 C ARG A 22 10.079 -0.762 -13.524 1.00 1.57 C ATOM 318 O ARG A 22 9.538 -0.791 -14.629 1.00 1.65 O ATOM 319 CB ARG A 22 11.013 -3.051 -13.242 1.00 1.67 C ATOM 320 CG ARG A 22 11.055 -3.607 -14.666 1.00 1.81 C ATOM 321 CD ARG A 22 10.470 -5.020 -14.685 1.00 2.19 C ATOM 322 NE ARG A 22 11.192 -5.865 -15.640 1.00 2.69 N ATOM 323 CZ ARG A 22 12.381 -6.414 -15.352 1.00 3.31 C ATOM 324 NH1 ARG A 22 12.960 -6.213 -14.193 1.00 3.61 N ATOM 325 NH2 ARG A 22 12.975 -7.159 -16.243 1.00 4.07 N ATOM 0 H ARG A 22 11.661 -1.709 -11.187 1.00 1.58 H new ATOM 0 HA ARG A 22 12.075 -1.350 -14.055 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.718 -3.590 -12.610 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.022 -3.199 -12.812 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.489 -2.960 -15.336 1.00 1.81 H new ATOM 0 HG3 ARG A 22 12.082 -3.623 -15.030 1.00 1.81 H new ATOM 0 HD2 ARG A 22 10.528 -5.457 -13.688 1.00 2.19 H new ATOM 0 HD3 ARG A 22 9.414 -4.979 -14.954 1.00 2.19 H new ATOM 0 HE ARG A 22 10.776 -6.041 -16.555 1.00 2.69 H new ATOM 0 HH11 ARG A 22 12.506 -5.630 -13.490 1.00 3.61 H new ATOM 0 HH12 ARG A 22 13.865 -6.640 -13.994 1.00 3.61 H new ATOM 0 HH21 ARG A 22 12.535 -7.319 -17.149 1.00 4.07 H new ATOM 0 HH22 ARG A 22 13.880 -7.581 -16.034 1.00 4.07 H new ATOM 339 N LEU A 23 9.589 -0.053 -12.503 1.00 1.46 N ATOM 340 CA LEU A 23 8.365 0.733 -12.656 1.00 1.41 C ATOM 341 C LEU A 23 8.616 1.987 -13.489 1.00 1.51 C ATOM 342 O LEU A 23 9.689 2.589 -13.437 1.00 1.58 O ATOM 343 CB LEU A 23 7.820 1.149 -11.283 1.00 1.30 C ATOM 344 CG LEU A 23 6.669 0.223 -10.882 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.295 0.473 -9.417 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.458 0.505 -11.775 1.00 1.22 C ATOM 0 H LEU A 23 10.014 -0.008 -11.577 1.00 1.46 H new ATOM 0 HA LEU A 23 7.635 0.106 -13.168 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.613 1.103 -10.537 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.474 2.182 -11.316 1.00 1.30 H new ATOM 0 HG LEU A 23 6.978 -0.815 -11.003 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.475 -0.187 -9.133 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.158 0.274 -8.782 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.985 1.511 -9.293 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.636 -0.153 -11.492 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.150 1.543 -11.653 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.724 0.326 -12.817 1.00 1.22 H new ATOM 358 N GLU A 24 7.596 2.374 -14.249 1.00 1.55 N ATOM 359 CA GLU A 24 7.679 3.564 -15.092 1.00 1.66 C ATOM 360 C GLU A 24 6.632 4.588 -14.658 1.00 1.63 C ATOM 361 O GLU A 24 6.900 5.789 -14.601 1.00 1.71 O ATOM 362 CB GLU A 24 7.443 3.199 -16.559 1.00 1.79 C ATOM 363 CG GLU A 24 8.162 4.207 -17.459 1.00 2.10 C ATOM 364 CD GLU A 24 7.638 4.081 -18.885 1.00 2.48 C ATOM 365 OE1 GLU A 24 7.681 2.984 -19.416 1.00 2.89 O ATOM 366 OE2 GLU A 24 7.200 5.084 -19.424 1.00 3.03 O ATOM 0 H GLU A 24 6.704 1.883 -14.299 1.00 1.55 H new ATOM 0 HA GLU A 24 8.676 3.990 -14.983 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.810 2.192 -16.758 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.375 3.198 -16.777 1.00 1.79 H new ATOM 0 HG2 GLU A 24 8.001 5.220 -17.089 1.00 2.10 H new ATOM 0 HG3 GLU A 24 9.237 4.027 -17.438 1.00 2.10 H new ATOM 373 N SER A 25 5.435 4.094 -14.348 1.00 1.54 N ATOM 374 CA SER A 25 4.342 4.960 -13.912 1.00 1.52 C ATOM 375 C SER A 25 3.165 4.112 -13.438 1.00 1.41 C ATOM 376 O SER A 25 3.260 2.887 -13.363 1.00 1.40 O ATOM 377 CB SER A 25 3.880 5.860 -15.058 1.00 1.67 C ATOM 378 OG SER A 25 3.296 7.040 -14.522 1.00 2.07 O ATOM 0 H SER A 25 5.198 3.103 -14.390 1.00 1.54 H new ATOM 0 HA SER A 25 4.703 5.582 -13.093 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.725 6.117 -15.697 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.157 5.333 -15.681 1.00 1.67 H new ATOM 0 HG SER A 25 3.000 7.620 -15.254 1.00 2.07 H new ATOM 384 N TYR A 26 2.052 4.769 -13.123 1.00 1.39 N ATOM 385 CA TYR A 26 0.870 4.045 -12.662 1.00 1.30 C ATOM 386 C TYR A 26 -0.407 4.829 -12.973 1.00 1.36 C ATOM 387 O TYR A 26 -0.394 6.057 -13.076 1.00 1.44 O ATOM 388 CB TYR A 26 0.971 3.737 -11.152 1.00 1.15 C ATOM 389 CG TYR A 26 0.692 4.967 -10.302 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.410 6.152 -10.508 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.288 4.911 -9.300 1.00 1.74 C ATOM 392 CE1 TYR A 26 1.148 7.278 -9.717 1.00 1.62 C ATOM 393 CE2 TYR A 26 -0.548 6.037 -8.510 1.00 1.73 C ATOM 394 CZ TYR A 26 0.170 7.220 -8.718 1.00 1.19 C ATOM 395 OH TYR A 26 -0.088 8.329 -7.939 1.00 1.28 O ATOM 0 H TYR A 26 1.943 5.782 -13.177 1.00 1.39 H new ATOM 0 HA TYR A 26 0.823 3.098 -13.200 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.263 2.949 -10.894 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.967 3.357 -10.925 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.166 6.198 -11.278 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -0.842 3.998 -9.138 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.701 8.191 -9.878 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.303 5.993 -7.739 1.00 1.73 H new ATOM 0 HH TYR A 26 0.746 8.820 -7.782 1.00 1.28 H new ATOM 405 N ARG A 27 -1.507 4.099 -13.120 1.00 1.34 N ATOM 406 CA ARG A 27 -2.793 4.723 -13.419 1.00 1.42 C ATOM 407 C ARG A 27 -3.896 4.097 -12.572 1.00 1.32 C ATOM 408 O ARG A 27 -4.138 2.892 -12.633 1.00 1.29 O ATOM 409 CB ARG A 27 -3.142 4.551 -14.898 1.00 1.57 C ATOM 410 CG ARG A 27 -2.170 5.369 -15.753 1.00 1.91 C ATOM 411 CD ARG A 27 -2.906 5.927 -16.973 1.00 2.15 C ATOM 412 NE ARG A 27 -3.123 4.877 -17.971 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.755 5.115 -19.129 1.00 2.96 C ATOM 414 NH1 ARG A 27 -4.209 6.310 -19.425 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.920 4.139 -19.981 1.00 3.60 N ATOM 0 H ARG A 27 -1.536 3.083 -13.038 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.714 5.785 -13.188 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -3.088 3.498 -15.175 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -4.166 4.877 -15.081 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -1.750 6.185 -15.165 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -1.336 4.744 -16.073 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -3.864 6.347 -16.666 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -2.328 6.740 -17.413 1.00 2.15 H new ATOM 0 HE ARG A 27 -2.782 3.935 -17.779 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -4.084 7.080 -18.768 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -4.687 6.469 -20.312 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -3.569 3.206 -19.762 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -4.400 4.309 -20.865 1.00 3.60 H new ATOM 429 N ARG A 28 -4.564 4.931 -11.779 1.00 1.31 N ATOM 430 CA ARG A 28 -5.642 4.450 -10.920 1.00 1.25 C ATOM 431 C ARG A 28 -6.995 4.678 -11.585 1.00 1.35 C ATOM 432 O ARG A 28 -7.178 5.627 -12.348 1.00 1.48 O ATOM 433 CB ARG A 28 -5.616 5.171 -9.571 1.00 1.26 C ATOM 434 CG ARG A 28 -6.593 4.496 -8.601 1.00 1.25 C ATOM 435 CD ARG A 28 -7.879 5.320 -8.503 1.00 1.52 C ATOM 436 NE ARG A 28 -7.579 6.712 -8.158 1.00 1.69 N ATOM 437 CZ ARG A 28 -7.169 7.070 -6.933 1.00 2.01 C ATOM 438 NH1 ARG A 28 -7.027 6.184 -5.976 1.00 2.51 N ATOM 439 NH2 ARG A 28 -6.907 8.325 -6.686 1.00 2.49 N ATOM 0 H ARG A 28 -4.381 5.932 -11.713 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.494 3.382 -10.760 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.608 5.152 -9.158 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.886 6.219 -9.703 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -6.822 3.487 -8.944 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.135 4.401 -7.616 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -8.413 5.283 -9.452 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -8.537 4.887 -7.749 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.686 7.432 -8.873 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.230 5.201 -6.157 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -6.714 6.478 -5.051 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -7.015 9.023 -7.422 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -6.594 8.607 -5.757 1.00 2.49 H new ATOM 453 N ILE A 29 -7.941 3.791 -11.288 1.00 1.33 N ATOM 454 CA ILE A 29 -9.277 3.894 -11.862 1.00 1.45 C ATOM 455 C ILE A 29 -10.334 3.883 -10.760 1.00 1.43 C ATOM 456 O ILE A 29 -10.259 3.097 -9.815 1.00 1.36 O ATOM 457 CB ILE A 29 -9.534 2.723 -12.814 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.403 2.642 -13.843 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.861 2.935 -13.537 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.440 1.280 -14.536 1.00 1.70 C ATOM 0 H ILE A 29 -7.808 3.000 -10.658 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.340 4.833 -12.412 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.574 1.795 -12.243 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.509 3.439 -14.579 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.440 2.786 -13.353 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.043 2.101 -14.215 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.668 2.992 -12.807 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.821 3.863 -14.107 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.635 1.222 -15.268 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.313 0.491 -13.795 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.398 1.154 -15.040 1.00 1.70 H new ATOM 472 N THR A 30 -11.321 4.765 -10.898 1.00 1.59 N ATOM 473 CA THR A 30 -12.398 4.856 -9.914 1.00 1.64 C ATOM 474 C THR A 30 -13.574 5.642 -10.491 1.00 1.87 C ATOM 475 O THR A 30 -14.180 6.477 -9.816 1.00 2.31 O ATOM 476 CB THR A 30 -11.904 5.549 -8.639 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.719 4.913 -8.183 1.00 2.30 O ATOM 478 CG2 THR A 30 -12.982 5.460 -7.558 1.00 2.22 C ATOM 0 H THR A 30 -11.398 5.422 -11.674 1.00 1.59 H new ATOM 0 HA THR A 30 -12.722 3.844 -9.669 1.00 1.64 H new ATOM 0 HB THR A 30 -11.693 6.597 -8.854 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.756 3.958 -8.400 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.630 5.953 -6.652 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.890 5.950 -7.909 1.00 2.22 H new ATOM 0 HG23 THR A 30 -13.195 4.413 -7.342 1.00 2.22 H new ATOM 486 N SER A 31 -13.889 5.366 -11.754 1.00 2.05 N ATOM 487 CA SER A 31 -14.991 6.052 -12.424 1.00 2.29 C ATOM 488 C SER A 31 -16.309 5.799 -11.695 1.00 2.24 C ATOM 489 O SER A 31 -16.847 6.686 -11.031 1.00 2.70 O ATOM 490 CB SER A 31 -15.120 5.571 -13.871 1.00 3.07 C ATOM 491 OG SER A 31 -16.281 6.144 -14.456 1.00 3.47 O ATOM 0 H SER A 31 -13.402 4.679 -12.330 1.00 2.05 H new ATOM 0 HA SER A 31 -14.774 7.120 -12.413 1.00 2.29 H new ATOM 0 HB2 SER A 31 -14.235 5.854 -14.440 1.00 3.07 H new ATOM 0 HB3 SER A 31 -15.183 4.483 -13.900 1.00 3.07 H new ATOM 0 HG SER A 31 -16.365 5.839 -15.383 1.00 3.47 H new ATOM 497 N GLY A 32 -16.825 4.580 -11.825 1.00 2.23 N ATOM 498 CA GLY A 32 -18.082 4.222 -11.173 1.00 2.54 C ATOM 499 C GLY A 32 -18.870 3.232 -12.024 1.00 2.44 C ATOM 500 O GLY A 32 -19.512 2.318 -11.506 1.00 2.68 O ATOM 0 H GLY A 32 -16.398 3.830 -12.369 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -17.878 3.786 -10.195 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -18.678 5.119 -11.005 1.00 2.54 H new ATOM 504 N LYS A 33 -18.813 3.425 -13.338 1.00 2.37 N ATOM 505 CA LYS A 33 -19.525 2.543 -14.260 1.00 2.49 C ATOM 506 C LYS A 33 -18.875 1.163 -14.285 1.00 2.30 C ATOM 507 O LYS A 33 -19.544 0.149 -14.482 1.00 2.48 O ATOM 508 CB LYS A 33 -19.513 3.124 -15.675 1.00 2.87 C ATOM 509 CG LYS A 33 -20.060 4.553 -15.647 1.00 3.62 C ATOM 510 CD LYS A 33 -20.164 5.088 -17.077 1.00 4.07 C ATOM 511 CE LYS A 33 -20.640 6.542 -17.048 1.00 4.74 C ATOM 512 NZ LYS A 33 -19.460 7.451 -17.100 1.00 5.35 N ATOM 0 H LYS A 33 -18.287 4.176 -13.786 1.00 2.37 H new ATOM 0 HA LYS A 33 -20.555 2.455 -13.913 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -18.498 3.120 -16.072 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -20.117 2.505 -16.338 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -21.040 4.569 -15.169 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -19.406 5.193 -15.055 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -19.195 5.022 -17.572 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -20.859 4.479 -17.654 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -21.300 6.737 -17.893 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -21.217 6.729 -16.143 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -19.782 8.440 -17.080 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -18.846 7.270 -16.280 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -18.927 7.278 -17.976 1.00 5.35 H new ATOM 526 N CYS A 34 -17.559 1.137 -14.082 1.00 2.10 N ATOM 527 CA CYS A 34 -16.819 -0.124 -14.083 1.00 1.97 C ATOM 528 C CYS A 34 -17.352 -1.063 -12.993 1.00 2.00 C ATOM 529 O CYS A 34 -18.112 -0.641 -12.121 1.00 2.06 O ATOM 530 CB CYS A 34 -15.326 0.135 -13.839 1.00 1.79 C ATOM 531 SG CYS A 34 -14.434 0.123 -15.415 1.00 1.82 S ATOM 0 H CYS A 34 -16.988 1.966 -13.916 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.953 -0.594 -15.058 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -15.191 1.096 -13.342 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.919 -0.628 -13.175 1.00 1.79 H new ATOM 0 HG CYS A 34 -13.171 0.345 -15.201 1.00 1.82 H new ATOM 536 N PRO A 35 -16.960 -2.347 -13.030 1.00 2.03 N ATOM 537 CA PRO A 35 -17.418 -3.330 -12.029 1.00 2.12 C ATOM 538 C PRO A 35 -16.660 -3.224 -10.708 1.00 1.98 C ATOM 539 O PRO A 35 -17.198 -3.525 -9.642 1.00 2.08 O ATOM 540 CB PRO A 35 -17.120 -4.658 -12.716 1.00 2.27 C ATOM 541 CG PRO A 35 -16.018 -4.396 -13.735 1.00 2.22 C ATOM 542 CD PRO A 35 -16.045 -2.900 -14.059 1.00 2.06 C ATOM 0 HA PRO A 35 -18.463 -3.189 -11.754 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -16.803 -5.406 -11.989 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.013 -5.048 -13.205 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.047 -4.685 -13.334 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -16.179 -4.988 -14.636 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.052 -2.456 -13.995 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.413 -2.713 -15.068 1.00 2.06 H new ATOM 550 N GLN A 36 -15.406 -2.793 -10.790 1.00 1.80 N ATOM 551 CA GLN A 36 -14.581 -2.652 -9.593 1.00 1.69 C ATOM 552 C GLN A 36 -13.409 -1.712 -9.858 1.00 1.54 C ATOM 553 O GLN A 36 -12.744 -1.800 -10.891 1.00 1.55 O ATOM 554 CB GLN A 36 -14.040 -4.013 -9.148 1.00 1.77 C ATOM 555 CG GLN A 36 -13.368 -4.716 -10.331 1.00 1.97 C ATOM 556 CD GLN A 36 -12.618 -5.946 -9.832 1.00 2.66 C ATOM 557 OE1 GLN A 36 -13.193 -7.027 -9.715 1.00 3.13 O ATOM 558 NE2 GLN A 36 -11.352 -5.845 -9.528 1.00 3.28 N ATOM 0 H GLN A 36 -14.941 -2.538 -11.661 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.207 -2.237 -8.803 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.324 -3.882 -8.336 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -14.852 -4.629 -8.761 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.117 -5.007 -11.068 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -12.679 -4.034 -10.829 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -10.874 -4.949 -9.625 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -10.841 -6.662 -9.194 1.00 3.28 H new ATOM 567 N LYS A 37 -13.163 -0.812 -8.910 1.00 1.47 N ATOM 568 CA LYS A 37 -12.066 0.144 -9.045 1.00 1.36 C ATOM 569 C LYS A 37 -10.747 -0.503 -8.632 1.00 1.24 C ATOM 570 O LYS A 37 -10.702 -1.322 -7.715 1.00 1.26 O ATOM 571 CB LYS A 37 -12.317 1.376 -8.171 1.00 1.41 C ATOM 572 CG LYS A 37 -12.527 0.951 -6.709 1.00 2.00 C ATOM 573 CD LYS A 37 -11.387 1.495 -5.841 1.00 2.27 C ATOM 574 CE LYS A 37 -11.619 2.983 -5.568 1.00 2.94 C ATOM 575 NZ LYS A 37 -11.115 3.323 -4.207 1.00 3.31 N ATOM 0 H LYS A 37 -13.702 -0.724 -8.048 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.010 0.450 -10.090 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.471 2.060 -8.241 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -13.194 1.915 -8.531 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.484 1.326 -6.346 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -12.563 -0.136 -6.638 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -11.337 0.945 -4.901 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -10.431 1.351 -6.345 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -11.107 3.585 -6.318 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -12.681 3.216 -5.643 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -11.272 4.334 -4.021 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -11.623 2.757 -3.497 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -10.097 3.115 -4.152 1.00 3.31 H new ATOM 589 N ALA A 38 -9.675 -0.128 -9.323 1.00 1.19 N ATOM 590 CA ALA A 38 -8.356 -0.678 -9.023 1.00 1.12 C ATOM 591 C ALA A 38 -7.264 0.218 -9.600 1.00 1.08 C ATOM 592 O ALA A 38 -7.539 1.298 -10.122 1.00 1.13 O ATOM 593 CB ALA A 38 -8.221 -2.087 -9.612 1.00 1.22 C ATOM 0 H ALA A 38 -9.692 0.547 -10.087 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.245 -0.728 -7.940 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.233 -2.485 -9.381 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -8.983 -2.736 -9.181 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.351 -2.043 -10.693 1.00 1.22 H new ATOM 599 N VAL A 39 -6.019 -0.243 -9.500 1.00 1.06 N ATOM 600 CA VAL A 39 -4.890 0.525 -10.016 1.00 1.05 C ATOM 601 C VAL A 39 -4.160 -0.269 -11.096 1.00 1.10 C ATOM 602 O VAL A 39 -4.239 -1.496 -11.154 1.00 1.14 O ATOM 603 CB VAL A 39 -3.903 0.863 -8.887 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.745 1.708 -9.433 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.628 1.654 -7.798 1.00 0.98 C ATOM 0 H VAL A 39 -5.769 -1.134 -9.071 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.278 1.450 -10.442 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.508 -0.065 -8.474 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.052 1.941 -8.625 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.222 1.150 -10.209 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.137 2.634 -9.854 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -3.929 1.894 -6.997 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.025 2.576 -8.222 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.447 1.056 -7.398 1.00 0.98 H new ATOM 615 N ILE A 40 -3.438 0.458 -11.940 1.00 1.16 N ATOM 616 CA ILE A 40 -2.674 -0.166 -13.015 1.00 1.25 C ATOM 617 C ILE A 40 -1.234 0.324 -12.966 1.00 1.21 C ATOM 618 O ILE A 40 -0.978 1.525 -12.887 1.00 1.20 O ATOM 619 CB ILE A 40 -3.269 0.174 -14.383 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.773 -0.111 -14.376 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.593 -0.686 -15.454 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.391 0.368 -15.691 1.00 1.73 C ATOM 0 H ILE A 40 -3.365 1.475 -11.902 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.711 -1.246 -12.876 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.104 1.229 -14.600 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.951 -1.179 -14.246 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.246 0.395 -13.534 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.014 -0.448 -16.431 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.522 -0.483 -15.461 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.762 -1.740 -15.234 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.462 0.165 -15.685 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.226 1.440 -15.802 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.926 -0.159 -16.525 1.00 1.73 H new ATOM 634 N PHE A 41 -0.295 -0.612 -13.002 1.00 1.24 N ATOM 635 CA PHE A 41 1.117 -0.249 -12.949 1.00 1.23 C ATOM 636 C PHE A 41 1.787 -0.480 -14.296 1.00 1.38 C ATOM 637 O PHE A 41 1.417 -1.381 -15.049 1.00 1.49 O ATOM 638 CB PHE A 41 1.842 -1.076 -11.887 1.00 1.17 C ATOM 639 CG PHE A 41 1.494 -0.550 -10.517 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.786 0.777 -10.184 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.879 -1.388 -9.581 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.463 1.267 -8.913 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.556 -0.899 -8.310 1.00 0.87 C ATOM 644 CZ PHE A 41 0.847 0.430 -7.976 1.00 0.85 C ATOM 0 H PHE A 41 -0.479 -1.613 -13.067 1.00 1.24 H new ATOM 0 HA PHE A 41 1.177 0.809 -12.694 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.556 -2.125 -11.969 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.919 -1.026 -12.045 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.261 1.423 -10.907 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.653 -2.412 -9.839 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.689 2.291 -8.656 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.082 -1.546 -7.587 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.596 0.808 -6.996 1.00 0.85 H new ATOM 654 N LYS A 42 2.788 0.344 -14.582 1.00 1.40 N ATOM 655 CA LYS A 42 3.525 0.230 -15.835 1.00 1.55 C ATOM 656 C LYS A 42 5.010 0.059 -15.545 1.00 1.55 C ATOM 657 O LYS A 42 5.594 0.805 -14.758 1.00 1.50 O ATOM 658 CB LYS A 42 3.331 1.476 -16.701 1.00 1.64 C ATOM 659 CG LYS A 42 1.838 1.798 -16.818 1.00 2.00 C ATOM 660 CD LYS A 42 1.663 3.213 -17.374 1.00 2.06 C ATOM 661 CE LYS A 42 1.725 3.174 -18.901 1.00 2.75 C ATOM 662 NZ LYS A 42 0.971 4.332 -19.459 1.00 2.95 N ATOM 0 H LYS A 42 3.107 1.094 -13.968 1.00 1.40 H new ATOM 0 HA LYS A 42 3.144 -0.638 -16.373 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.862 2.321 -16.263 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.756 1.312 -17.691 1.00 1.64 H new ATOM 0 HG2 LYS A 42 1.350 1.076 -17.472 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.360 1.718 -15.842 1.00 2.00 H new ATOM 0 HD2 LYS A 42 0.709 3.627 -17.049 1.00 2.06 H new ATOM 0 HD3 LYS A 42 2.443 3.867 -16.985 1.00 2.06 H new ATOM 0 HE2 LYS A 42 2.762 3.207 -19.234 1.00 2.75 H new ATOM 0 HE3 LYS A 42 1.302 2.239 -19.269 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 1.013 4.306 -20.498 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 -0.021 4.281 -19.151 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 1.394 5.219 -19.118 1.00 2.95 H new ATOM 676 N THR A 43 5.612 -0.933 -16.184 1.00 1.64 N ATOM 677 CA THR A 43 7.033 -1.201 -15.987 1.00 1.67 C ATOM 678 C THR A 43 7.847 -0.548 -17.102 1.00 1.80 C ATOM 679 O THR A 43 7.329 0.262 -17.871 1.00 1.84 O ATOM 680 CB THR A 43 7.299 -2.712 -15.983 1.00 1.74 C ATOM 681 OG1 THR A 43 7.101 -3.229 -17.291 1.00 1.89 O ATOM 682 CG2 THR A 43 6.343 -3.404 -15.009 1.00 1.67 C ATOM 0 H THR A 43 5.146 -1.562 -16.838 1.00 1.64 H new ATOM 0 HA THR A 43 7.331 -0.784 -15.025 1.00 1.67 H new ATOM 0 HB THR A 43 8.326 -2.897 -15.669 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.272 -4.194 -17.291 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.536 -4.477 -15.010 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.497 -3.008 -14.005 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.314 -3.220 -15.317 1.00 1.67 H new ATOM 690 N LYS A 44 9.126 -0.909 -17.187 1.00 1.88 N ATOM 691 CA LYS A 44 9.995 -0.350 -18.218 1.00 2.01 C ATOM 692 C LYS A 44 10.120 -1.314 -19.396 1.00 2.17 C ATOM 693 O LYS A 44 11.140 -1.342 -20.086 1.00 2.32 O ATOM 694 CB LYS A 44 11.389 -0.073 -17.650 1.00 2.03 C ATOM 695 CG LYS A 44 11.426 1.338 -17.058 1.00 2.23 C ATOM 696 CD LYS A 44 12.664 1.488 -16.171 1.00 2.47 C ATOM 697 CE LYS A 44 12.991 2.971 -15.996 1.00 2.77 C ATOM 698 NZ LYS A 44 13.629 3.187 -14.667 1.00 3.19 N ATOM 0 H LYS A 44 9.578 -1.577 -16.563 1.00 1.88 H new ATOM 0 HA LYS A 44 9.550 0.584 -18.561 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.634 -0.808 -16.883 1.00 2.03 H new ATOM 0 HB3 LYS A 44 12.139 -0.170 -18.435 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.447 2.079 -17.857 1.00 2.23 H new ATOM 0 HG3 LYS A 44 10.524 1.523 -16.475 1.00 2.23 H new ATOM 0 HD2 LYS A 44 12.486 1.027 -15.199 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.511 0.969 -16.620 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.660 3.303 -16.790 1.00 2.77 H new ATOM 0 HE3 LYS A 44 12.082 3.566 -16.076 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 13.229 4.039 -14.224 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 13.449 2.364 -14.058 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 14.654 3.309 -14.790 1.00 3.19 H new ATOM 712 N LEU A 45 9.071 -2.102 -19.621 1.00 2.17 N ATOM 713 CA LEU A 45 9.070 -3.063 -20.719 1.00 2.34 C ATOM 714 C LEU A 45 7.903 -2.800 -21.675 1.00 2.39 C ATOM 715 O LEU A 45 7.503 -3.682 -22.437 1.00 2.52 O ATOM 716 CB LEU A 45 8.952 -4.485 -20.168 1.00 2.37 C ATOM 717 CG LEU A 45 10.347 -5.088 -19.993 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.251 -6.359 -19.148 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.927 -5.433 -21.366 1.00 2.68 C ATOM 0 H LEU A 45 8.218 -2.094 -19.062 1.00 2.17 H new ATOM 0 HA LEU A 45 10.007 -2.952 -21.265 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.428 -4.473 -19.212 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.362 -5.101 -20.847 1.00 2.37 H new ATOM 0 HG LEU A 45 10.995 -4.368 -19.493 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.245 -6.789 -19.023 1.00 2.44 H new ATOM 0 HD12 LEU A 45 9.836 -6.115 -18.170 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.604 -7.080 -19.648 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.921 -5.863 -21.243 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.279 -6.154 -21.864 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.995 -4.528 -21.970 1.00 2.68 H new ATOM 731 N ALA A 46 7.360 -1.583 -21.632 1.00 2.31 N ATOM 732 CA ALA A 46 6.241 -1.226 -22.504 1.00 2.37 C ATOM 733 C ALA A 46 5.040 -2.132 -22.236 1.00 2.36 C ATOM 734 O ALA A 46 4.323 -2.528 -23.157 1.00 2.48 O ATOM 735 CB ALA A 46 6.648 -1.350 -23.974 1.00 2.57 C ATOM 0 H ALA A 46 7.672 -0.836 -21.011 1.00 2.31 H new ATOM 0 HA ALA A 46 5.965 -0.193 -22.291 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.804 -1.081 -24.609 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.484 -0.680 -24.178 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.947 -2.377 -24.183 1.00 2.57 H new ATOM 741 N LYS A 47 4.824 -2.454 -20.963 1.00 2.22 N ATOM 742 CA LYS A 47 3.704 -3.312 -20.587 1.00 2.20 C ATOM 743 C LYS A 47 2.993 -2.759 -19.356 1.00 2.02 C ATOM 744 O LYS A 47 3.563 -1.986 -18.585 1.00 1.89 O ATOM 745 CB LYS A 47 4.191 -4.731 -20.284 1.00 2.26 C ATOM 746 CG LYS A 47 3.043 -5.721 -20.492 1.00 2.67 C ATOM 747 CD LYS A 47 3.605 -7.064 -20.961 1.00 2.87 C ATOM 748 CE LYS A 47 4.175 -6.916 -22.373 1.00 3.20 C ATOM 749 NZ LYS A 47 4.174 -8.243 -23.051 1.00 3.49 N ATOM 0 H LYS A 47 5.401 -2.139 -20.184 1.00 2.22 H new ATOM 0 HA LYS A 47 3.009 -3.338 -21.426 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.028 -4.986 -20.935 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.555 -4.791 -19.258 1.00 2.26 H new ATOM 0 HG2 LYS A 47 2.489 -5.852 -19.563 1.00 2.67 H new ATOM 0 HG3 LYS A 47 2.342 -5.331 -21.230 1.00 2.67 H new ATOM 0 HD2 LYS A 47 4.383 -7.403 -20.277 1.00 2.87 H new ATOM 0 HD3 LYS A 47 2.821 -7.821 -20.952 1.00 2.87 H new ATOM 0 HE2 LYS A 47 3.580 -6.204 -22.944 1.00 3.20 H new ATOM 0 HE3 LYS A 47 5.189 -6.520 -22.327 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 4.561 -8.143 -24.011 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 4.760 -8.910 -22.509 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 3.200 -8.604 -23.107 1.00 3.49 H new ATOM 763 N ASP A 48 1.739 -3.167 -19.183 1.00 2.03 N ATOM 764 CA ASP A 48 0.947 -2.712 -18.043 1.00 1.88 C ATOM 765 C ASP A 48 0.428 -3.905 -17.247 1.00 1.86 C ATOM 766 O ASP A 48 0.326 -5.017 -17.766 1.00 2.00 O ATOM 767 CB ASP A 48 -0.244 -1.874 -18.515 1.00 1.92 C ATOM 768 CG ASP A 48 0.246 -0.758 -19.432 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.862 -1.071 -20.437 1.00 2.27 O ATOM 770 OD2 ASP A 48 -0.003 0.394 -19.115 1.00 2.28 O ATOM 0 H ASP A 48 1.252 -3.806 -19.811 1.00 2.03 H new ATOM 0 HA ASP A 48 1.591 -2.102 -17.410 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.959 -2.505 -19.043 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.766 -1.450 -17.657 1.00 1.92 H new ATOM 775 N ILE A 49 0.102 -3.662 -15.982 1.00 1.70 N ATOM 776 CA ILE A 49 -0.406 -4.725 -15.119 1.00 1.69 C ATOM 777 C ILE A 49 -1.502 -4.187 -14.203 1.00 1.56 C ATOM 778 O ILE A 49 -1.601 -2.982 -13.970 1.00 1.46 O ATOM 779 CB ILE A 49 0.722 -5.310 -14.265 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.881 -5.728 -15.173 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.208 -6.534 -13.500 1.00 1.71 C ATOM 782 CD1 ILE A 49 3.059 -6.197 -14.317 1.00 2.11 C ATOM 0 H ILE A 49 0.179 -2.749 -15.534 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.817 -5.509 -15.755 1.00 1.69 H new ATOM 0 HB ILE A 49 1.065 -4.558 -13.555 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.563 -6.528 -15.841 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.185 -4.890 -15.801 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.013 -6.948 -12.893 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.618 -6.238 -12.854 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.137 -7.287 -14.208 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.884 -6.494 -14.965 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.383 -5.384 -13.667 1.00 2.11 H new ATOM 0 HD13 ILE A 49 2.751 -7.047 -13.708 1.00 2.11 H new ATOM 794 N CYS A 50 -2.322 -5.097 -13.688 1.00 1.60 N ATOM 795 CA CYS A 50 -3.411 -4.709 -12.796 1.00 1.51 C ATOM 796 C CYS A 50 -2.985 -4.860 -11.339 1.00 1.38 C ATOM 797 O CYS A 50 -2.330 -5.833 -10.967 1.00 1.44 O ATOM 798 CB CYS A 50 -4.648 -5.575 -13.048 1.00 1.63 C ATOM 799 SG CYS A 50 -5.117 -5.467 -14.793 1.00 1.82 S ATOM 0 H CYS A 50 -2.256 -6.098 -13.870 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.654 -3.666 -12.997 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.440 -6.611 -12.780 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.473 -5.242 -12.418 1.00 1.63 H new ATOM 804 N ALA A 51 -3.364 -3.883 -10.521 1.00 1.23 N ATOM 805 CA ALA A 51 -3.013 -3.910 -9.102 1.00 1.13 C ATOM 806 C ALA A 51 -4.131 -3.300 -8.262 1.00 1.06 C ATOM 807 O ALA A 51 -4.902 -2.466 -8.738 1.00 1.05 O ATOM 808 CB ALA A 51 -1.725 -3.124 -8.857 1.00 1.03 C ATOM 0 H ALA A 51 -3.908 -3.070 -10.810 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.868 -4.951 -8.812 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.477 -3.153 -7.796 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.913 -3.568 -9.432 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.866 -2.089 -9.168 1.00 1.03 H new ATOM 814 N ASP A 52 -4.204 -3.720 -7.002 1.00 1.07 N ATOM 815 CA ASP A 52 -5.225 -3.206 -6.091 1.00 1.06 C ATOM 816 C ASP A 52 -4.562 -2.359 -4.997 1.00 0.96 C ATOM 817 O ASP A 52 -3.401 -2.582 -4.663 1.00 0.93 O ATOM 818 CB ASP A 52 -5.997 -4.366 -5.443 1.00 1.20 C ATOM 819 CG ASP A 52 -7.498 -4.105 -5.529 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.932 -3.588 -6.546 1.00 2.15 O ATOM 821 OD2 ASP A 52 -8.191 -4.426 -4.578 1.00 2.22 O ATOM 0 H ASP A 52 -3.575 -4.409 -6.590 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.923 -2.590 -6.659 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.753 -5.302 -5.945 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.698 -4.476 -4.401 1.00 1.20 H new ATOM 826 N PRO A 53 -5.281 -1.378 -4.424 1.00 0.98 N ATOM 827 CA PRO A 53 -4.710 -0.518 -3.369 1.00 1.00 C ATOM 828 C PRO A 53 -4.666 -1.184 -1.989 1.00 1.09 C ATOM 829 O PRO A 53 -4.263 -0.562 -1.006 1.00 1.21 O ATOM 830 CB PRO A 53 -5.658 0.675 -3.370 1.00 1.10 C ATOM 831 CG PRO A 53 -6.982 0.195 -3.952 1.00 1.13 C ATOM 832 CD PRO A 53 -6.689 -1.067 -4.772 1.00 1.07 C ATOM 0 HA PRO A 53 -3.667 -0.269 -3.566 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -5.798 1.057 -2.359 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.249 1.491 -3.965 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -7.696 -0.021 -3.157 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.428 0.966 -4.580 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.359 -1.884 -4.506 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -6.810 -0.890 -5.841 1.00 1.07 H new ATOM 840 N LYS A 54 -5.069 -2.453 -1.921 1.00 1.09 N ATOM 841 CA LYS A 54 -5.051 -3.173 -0.650 1.00 1.23 C ATOM 842 C LYS A 54 -3.803 -4.058 -0.528 1.00 1.25 C ATOM 843 O LYS A 54 -3.700 -4.868 0.393 1.00 1.42 O ATOM 844 CB LYS A 54 -6.295 -4.055 -0.522 1.00 1.34 C ATOM 845 CG LYS A 54 -7.504 -3.185 -0.171 1.00 1.87 C ATOM 846 CD LYS A 54 -8.636 -4.073 0.352 1.00 2.30 C ATOM 847 CE LYS A 54 -9.983 -3.489 -0.075 1.00 2.83 C ATOM 848 NZ LYS A 54 -10.239 -2.228 0.676 1.00 3.39 N ATOM 0 H LYS A 54 -5.406 -2.995 -2.717 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.037 -2.429 0.147 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.475 -4.586 -1.457 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.141 -4.810 0.249 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.228 -2.447 0.582 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -7.836 -2.634 -1.050 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.527 -5.085 -0.037 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.586 -4.142 1.439 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.983 -3.292 -1.147 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -10.780 -4.207 0.117 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -11.177 -1.858 0.423 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -10.206 -2.420 1.698 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -9.512 -1.525 0.432 1.00 3.39 H new ATOM 862 N LYS A 55 -2.855 -3.903 -1.459 1.00 1.14 N ATOM 863 CA LYS A 55 -1.633 -4.704 -1.420 1.00 1.19 C ATOM 864 C LYS A 55 -0.486 -3.895 -0.824 1.00 1.18 C ATOM 865 O LYS A 55 -0.512 -2.664 -0.818 1.00 1.12 O ATOM 866 CB LYS A 55 -1.248 -5.163 -2.830 1.00 1.15 C ATOM 867 CG LYS A 55 -1.812 -6.563 -3.087 1.00 1.31 C ATOM 868 CD LYS A 55 -1.124 -7.568 -2.161 1.00 1.80 C ATOM 869 CE LYS A 55 -1.042 -8.928 -2.855 1.00 2.02 C ATOM 870 NZ LYS A 55 0.174 -9.653 -2.388 1.00 2.31 N ATOM 0 H LYS A 55 -2.910 -3.242 -2.234 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.821 -5.578 -0.796 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.636 -4.463 -3.570 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.163 -5.172 -2.937 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.888 -6.571 -2.914 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.655 -6.845 -4.128 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -0.124 -7.218 -1.905 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -1.679 -7.657 -1.227 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -1.934 -9.514 -2.636 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -1.006 -8.795 -3.936 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 0.793 -9.851 -3.200 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 0.685 -9.066 -1.698 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -0.106 -10.549 -1.940 1.00 2.31 H new ATOM 884 N LYS A 56 0.522 -4.603 -0.321 1.00 1.29 N ATOM 885 CA LYS A 56 1.676 -3.946 0.280 1.00 1.34 C ATOM 886 C LYS A 56 2.590 -3.372 -0.795 1.00 1.24 C ATOM 887 O LYS A 56 3.027 -2.224 -0.712 1.00 1.23 O ATOM 888 CB LYS A 56 2.472 -4.933 1.136 1.00 1.51 C ATOM 889 CG LYS A 56 3.253 -4.166 2.205 1.00 2.15 C ATOM 890 CD LYS A 56 4.330 -5.075 2.803 1.00 2.42 C ATOM 891 CE LYS A 56 5.020 -4.357 3.965 1.00 3.16 C ATOM 892 NZ LYS A 56 6.461 -4.734 3.997 1.00 3.69 N ATOM 0 H LYS A 56 0.562 -5.622 -0.318 1.00 1.29 H new ATOM 0 HA LYS A 56 1.306 -3.136 0.909 1.00 1.34 H new ATOM 0 HB2 LYS A 56 1.798 -5.649 1.606 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.157 -5.504 0.509 1.00 1.51 H new ATOM 0 HG2 LYS A 56 3.712 -3.279 1.768 1.00 2.15 H new ATOM 0 HG3 LYS A 56 2.577 -3.822 2.988 1.00 2.15 H new ATOM 0 HD2 LYS A 56 3.882 -6.006 3.152 1.00 2.42 H new ATOM 0 HD3 LYS A 56 5.062 -5.340 2.040 1.00 2.42 H new ATOM 0 HE2 LYS A 56 4.918 -3.278 3.851 1.00 3.16 H new ATOM 0 HE3 LYS A 56 4.542 -4.625 4.907 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 6.930 -4.246 4.787 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 6.548 -5.762 4.125 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 6.912 -4.457 3.102 1.00 3.69 H new ATOM 906 N TRP A 57 2.876 -4.183 -1.807 1.00 1.22 N ATOM 907 CA TRP A 57 3.742 -3.742 -2.895 1.00 1.16 C ATOM 908 C TRP A 57 3.044 -2.674 -3.734 1.00 1.02 C ATOM 909 O TRP A 57 3.693 -1.818 -4.334 1.00 0.98 O ATOM 910 CB TRP A 57 4.164 -4.920 -3.785 1.00 1.22 C ATOM 911 CG TRP A 57 2.965 -5.583 -4.387 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.251 -6.572 -3.803 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.343 -5.339 -5.682 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.226 -6.946 -4.652 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.240 -6.216 -5.824 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.624 -4.452 -6.735 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.445 -6.211 -6.968 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.826 -4.444 -7.891 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.738 -5.322 -8.008 1.00 1.20 C ATOM 0 H TRP A 57 2.527 -5.137 -1.897 1.00 1.22 H new ATOM 0 HA TRP A 57 4.641 -3.313 -2.451 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.826 -4.566 -4.576 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.729 -5.643 -3.196 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.449 -7.000 -2.831 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.543 -7.673 -4.439 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.459 -3.772 -6.655 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.392 -6.889 -7.052 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.051 -3.758 -8.694 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.128 -5.312 -8.899 1.00 1.20 H new ATOM 930 N VAL A 58 1.710 -2.715 -3.752 1.00 0.97 N ATOM 931 CA VAL A 58 0.948 -1.723 -4.503 1.00 0.87 C ATOM 932 C VAL A 58 0.924 -0.415 -3.720 1.00 0.89 C ATOM 933 O VAL A 58 0.994 0.671 -4.294 1.00 0.88 O ATOM 934 CB VAL A 58 -0.495 -2.196 -4.742 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.269 -1.131 -5.533 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.480 -3.504 -5.537 1.00 0.93 C ATOM 0 H VAL A 58 1.146 -3.411 -3.264 1.00 0.97 H new ATOM 0 HA VAL A 58 1.427 -1.579 -5.471 1.00 0.87 H new ATOM 0 HB VAL A 58 -0.982 -2.356 -3.780 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.291 -1.472 -5.699 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.285 -0.199 -4.969 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.781 -0.965 -6.494 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.503 -3.839 -5.706 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.012 -3.341 -6.496 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.063 -4.265 -4.976 1.00 0.93 H new ATOM 946 N GLN A 59 0.831 -0.537 -2.401 1.00 0.99 N ATOM 947 CA GLN A 59 0.806 0.641 -1.544 1.00 1.08 C ATOM 948 C GLN A 59 2.135 1.371 -1.643 1.00 1.13 C ATOM 949 O GLN A 59 2.185 2.586 -1.830 1.00 1.21 O ATOM 950 CB GLN A 59 0.552 0.249 -0.086 1.00 1.22 C ATOM 951 CG GLN A 59 -0.935 -0.048 0.110 1.00 1.67 C ATOM 952 CD GLN A 59 -1.688 1.256 0.348 1.00 2.01 C ATOM 953 OE1 GLN A 59 -2.041 1.959 -0.600 1.00 2.67 O ATOM 954 NE2 GLN A 59 -1.958 1.626 1.570 1.00 2.31 N ATOM 0 H GLN A 59 0.772 -1.428 -1.907 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.003 1.292 -1.877 1.00 1.08 H new ATOM 0 HB2 GLN A 59 1.146 -0.627 0.175 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.863 1.055 0.578 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -1.334 -0.555 -0.768 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.074 -0.720 0.957 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -1.666 1.044 2.355 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -2.461 2.497 1.740 1.00 2.31 H new ATOM 963 N ASP A 60 3.214 0.606 -1.532 1.00 1.13 N ATOM 964 CA ASP A 60 4.548 1.180 -1.630 1.00 1.20 C ATOM 965 C ASP A 60 4.776 1.686 -3.048 1.00 1.12 C ATOM 966 O ASP A 60 5.419 2.714 -3.265 1.00 1.20 O ATOM 967 CB ASP A 60 5.613 0.133 -1.287 1.00 1.26 C ATOM 968 CG ASP A 60 6.760 0.797 -0.533 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.490 1.440 0.469 1.00 1.75 O ATOM 970 OD2 ASP A 60 7.891 0.653 -0.966 1.00 1.87 O ATOM 0 H ASP A 60 3.192 -0.402 -1.376 1.00 1.13 H new ATOM 0 HA ASP A 60 4.627 2.005 -0.922 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.176 -0.659 -0.680 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.986 -0.333 -2.199 1.00 1.26 H new ATOM 975 N SER A 61 4.227 0.951 -4.012 1.00 1.01 N ATOM 976 CA SER A 61 4.357 1.327 -5.413 1.00 0.96 C ATOM 977 C SER A 61 3.632 2.642 -5.668 1.00 0.98 C ATOM 978 O SER A 61 4.189 3.573 -6.249 1.00 1.05 O ATOM 979 CB SER A 61 3.767 0.244 -6.317 1.00 0.90 C ATOM 980 OG SER A 61 4.778 -0.703 -6.637 1.00 0.96 O ATOM 0 H SER A 61 3.692 0.098 -3.848 1.00 1.01 H new ATOM 0 HA SER A 61 5.417 1.442 -5.640 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.935 -0.251 -5.816 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.370 0.691 -7.228 1.00 0.90 H new ATOM 0 HG SER A 61 4.755 -1.438 -5.989 1.00 0.96 H new ATOM 986 N MET A 62 2.382 2.707 -5.219 1.00 0.97 N ATOM 987 CA MET A 62 1.587 3.916 -5.396 1.00 1.03 C ATOM 988 C MET A 62 2.208 5.064 -4.613 1.00 1.17 C ATOM 989 O MET A 62 2.344 6.178 -5.117 1.00 1.25 O ATOM 990 CB MET A 62 0.151 3.692 -4.914 1.00 1.03 C ATOM 991 CG MET A 62 -0.820 4.461 -5.812 1.00 1.58 C ATOM 992 SD MET A 62 -2.522 4.061 -5.342 1.00 1.92 S ATOM 993 CE MET A 62 -2.826 5.526 -4.323 1.00 1.85 C ATOM 0 H MET A 62 1.903 1.947 -4.736 1.00 0.97 H new ATOM 0 HA MET A 62 1.570 4.163 -6.457 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.087 2.628 -4.931 1.00 1.03 H new ATOM 0 HB3 MET A 62 0.048 4.025 -3.881 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.648 5.533 -5.718 1.00 1.58 H new ATOM 0 HG3 MET A 62 -0.649 4.201 -6.857 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.839 5.487 -3.922 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.111 5.552 -3.501 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.711 6.423 -4.932 1.00 1.85 H new ATOM 1003 N LYS A 63 2.601 4.773 -3.376 1.00 1.24 N ATOM 1004 CA LYS A 63 3.226 5.783 -2.530 1.00 1.40 C ATOM 1005 C LYS A 63 4.548 6.220 -3.149 1.00 1.44 C ATOM 1006 O LYS A 63 4.933 7.385 -3.077 1.00 1.58 O ATOM 1007 CB LYS A 63 3.487 5.227 -1.129 1.00 1.47 C ATOM 1008 CG LYS A 63 2.181 5.210 -0.326 1.00 1.72 C ATOM 1009 CD LYS A 63 2.133 6.423 0.608 1.00 1.92 C ATOM 1010 CE LYS A 63 1.639 7.647 -0.166 1.00 2.24 C ATOM 1011 NZ LYS A 63 2.808 8.400 -0.704 1.00 2.73 N ATOM 0 H LYS A 63 2.499 3.856 -2.941 1.00 1.24 H new ATOM 0 HA LYS A 63 2.551 6.635 -2.452 1.00 1.40 H new ATOM 0 HB2 LYS A 63 3.895 4.219 -1.198 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.231 5.838 -0.618 1.00 1.47 H new ATOM 0 HG2 LYS A 63 1.327 5.226 -1.003 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.111 4.290 0.254 1.00 1.72 H new ATOM 0 HD2 LYS A 63 1.471 6.221 1.450 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.123 6.616 1.021 1.00 1.92 H new ATOM 0 HE2 LYS A 63 0.987 7.336 -0.982 1.00 2.24 H new ATOM 0 HE3 LYS A 63 1.048 8.289 0.487 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 2.915 9.294 -0.183 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 3.670 7.829 -0.593 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 2.656 8.604 -1.712 1.00 2.73 H new ATOM 1025 N TYR A 64 5.229 5.262 -3.772 1.00 1.34 N ATOM 1026 CA TYR A 64 6.506 5.533 -4.423 1.00 1.39 C ATOM 1027 C TYR A 64 6.312 6.561 -5.535 1.00 1.43 C ATOM 1028 O TYR A 64 6.965 7.604 -5.558 1.00 1.56 O ATOM 1029 CB TYR A 64 7.080 4.227 -5.000 1.00 1.30 C ATOM 1030 CG TYR A 64 8.358 4.489 -5.769 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.390 5.237 -5.191 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.501 3.982 -7.066 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.568 5.476 -5.911 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.676 4.220 -7.785 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.710 4.967 -7.209 1.00 1.48 C ATOM 1036 OH TYR A 64 11.871 5.202 -7.918 1.00 1.57 O ATOM 0 H TYR A 64 4.918 4.293 -3.839 1.00 1.34 H new ATOM 0 HA TYR A 64 7.207 5.935 -3.691 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.276 3.523 -4.191 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.345 3.761 -5.657 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.279 5.630 -4.191 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.703 3.407 -7.511 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.366 6.052 -5.466 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.786 3.827 -8.785 1.00 1.59 H new ATOM 0 HH TYR A 64 11.807 4.779 -8.800 1.00 1.57 H new ATOM 1046 N LEU A 65 5.404 6.255 -6.451 1.00 1.34 N ATOM 1047 CA LEU A 65 5.127 7.160 -7.555 1.00 1.41 C ATOM 1048 C LEU A 65 4.501 8.435 -7.025 1.00 1.53 C ATOM 1049 O LEU A 65 4.853 9.537 -7.433 1.00 1.67 O ATOM 1050 CB LEU A 65 4.189 6.502 -8.563 1.00 1.32 C ATOM 1051 CG LEU A 65 4.956 5.414 -9.313 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.992 4.602 -10.177 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.011 6.071 -10.201 1.00 1.41 C ATOM 0 H LEU A 65 4.853 5.397 -6.452 1.00 1.34 H new ATOM 0 HA LEU A 65 6.065 7.398 -8.057 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.328 6.072 -8.052 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.806 7.245 -9.263 1.00 1.32 H new ATOM 0 HG LEU A 65 5.438 4.748 -8.598 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.545 3.828 -10.709 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.237 4.138 -9.542 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.506 5.260 -10.897 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.563 5.301 -10.740 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.523 6.735 -10.915 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.700 6.646 -9.583 1.00 1.41 H new ATOM 1065 N ASP A 66 3.586 8.273 -6.085 1.00 1.50 N ATOM 1066 CA ASP A 66 2.935 9.426 -5.476 1.00 1.63 C ATOM 1067 C ASP A 66 3.974 10.313 -4.777 1.00 1.79 C ATOM 1068 O ASP A 66 3.751 11.506 -4.571 1.00 1.95 O ATOM 1069 CB ASP A 66 1.893 8.977 -4.450 1.00 1.59 C ATOM 1070 CG ASP A 66 0.579 8.671 -5.159 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.038 9.574 -5.777 1.00 1.88 O ATOM 1072 OD2 ASP A 66 0.131 7.539 -5.075 1.00 1.79 O ATOM 0 H ASP A 66 3.278 7.368 -5.729 1.00 1.50 H new ATOM 0 HA ASP A 66 2.441 9.991 -6.266 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.247 8.093 -3.920 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.743 9.757 -3.704 1.00 1.59 H new ATOM 1077 N GLN A 67 5.111 9.711 -4.408 1.00 1.77 N ATOM 1078 CA GLN A 67 6.171 10.447 -3.729 1.00 1.93 C ATOM 1079 C GLN A 67 6.997 11.300 -4.700 1.00 1.94 C ATOM 1080 O GLN A 67 7.871 12.054 -4.270 1.00 1.94 O ATOM 1081 CB GLN A 67 7.111 9.478 -3.006 1.00 1.99 C ATOM 1082 CG GLN A 67 8.063 10.264 -2.103 1.00 2.39 C ATOM 1083 CD GLN A 67 8.541 9.368 -0.966 1.00 2.65 C ATOM 1084 OE1 GLN A 67 7.969 9.379 0.124 1.00 3.11 O ATOM 1085 NE2 GLN A 67 9.565 8.583 -1.156 1.00 3.00 N ATOM 0 H GLN A 67 5.315 8.725 -4.569 1.00 1.77 H new ATOM 0 HA GLN A 67 5.685 11.111 -3.014 1.00 1.93 H new ATOM 0 HB2 GLN A 67 6.533 8.769 -2.413 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.679 8.897 -3.732 1.00 1.99 H new ATOM 0 HG2 GLN A 67 8.915 10.623 -2.680 1.00 2.39 H new ATOM 0 HG3 GLN A 67 7.558 11.142 -1.701 1.00 2.39 H new ATOM 0 HE21 GLN A 67 10.040 8.573 -2.059 1.00 3.00 H new ATOM 0 HE22 GLN A 67 9.891 7.979 -0.402 1.00 3.00 H new