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 Set 1.1: A 31 SER OG : rot 146:sc= 0.0274 USER MOD Set 1.2: A 33 LYS NZ :NH3+ -167:sc= 0.0277 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.305 X(o=-0.31,f=-0.033) USER MOD Single : A 15 ASN : amide:sc= -0.013 X(o=-0.013,f=-0.51) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0222 USER MOD Single : A 26 TYR OH : rot -16:sc= -1.84 USER MOD Single : A 30 THR OG1 : rot 140:sc= -2.33 USER MOD Single : A 34 CYS SG : rot -130:sc= -1.53 USER MOD Single : A 36 GLN : amide:sc= -0.895 K(o=-0.9,f=-5.1!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 167:sc= -0.516 (180deg=-0.869) 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+ 176:sc= 0 (180deg=-0.0335) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 87:sc= 0.792 USER MOD Single : A 62 MET CE :methyl -178:sc= -1.23 (180deg=-1.24) 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 K(o=0,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.231 -4.146 -14.528 1.00 1.73 N ATOM 114 CA CYS A 10 -9.418 -5.344 -14.339 1.00 1.73 C ATOM 115 C CYS A 10 -9.943 -6.178 -13.176 1.00 1.76 C ATOM 116 O CYS A 10 -10.407 -5.645 -12.167 1.00 2.04 O ATOM 117 CB CYS A 10 -7.961 -4.971 -14.060 1.00 1.70 C ATOM 118 SG CYS A 10 -6.882 -6.314 -14.618 1.00 2.06 S ATOM 0 HA CYS A 10 -9.476 -5.927 -15.258 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.705 -4.045 -14.576 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.817 -4.792 -12.994 1.00 1.70 H new ATOM 123 N PHE A 11 -9.860 -7.496 -13.331 1.00 1.84 N ATOM 124 CA PHE A 11 -10.324 -8.410 -12.292 1.00 1.87 C ATOM 125 C PHE A 11 -9.159 -9.228 -11.743 1.00 1.89 C ATOM 126 O PHE A 11 -9.069 -9.479 -10.541 1.00 2.03 O ATOM 127 CB PHE A 11 -11.386 -9.360 -12.849 1.00 2.02 C ATOM 128 CG PHE A 11 -12.503 -8.555 -13.468 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.432 -7.902 -12.648 1.00 2.35 C ATOM 130 CD2 PHE A 11 -12.610 -8.460 -14.861 1.00 2.39 C ATOM 131 CE1 PHE A 11 -14.466 -7.153 -13.222 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.646 -7.713 -15.434 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.574 -7.059 -14.615 1.00 2.16 C ATOM 0 H PHE A 11 -9.479 -7.953 -14.160 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.758 -7.815 -11.489 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.943 -10.021 -13.594 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.777 -9.993 -12.053 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.351 -7.976 -11.574 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -11.893 -8.963 -15.493 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -15.181 -6.647 -12.590 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -13.729 -7.641 -16.508 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.373 -6.482 -15.057 1.00 2.16 H new ATOM 143 N ASN A 12 -8.268 -9.641 -12.639 1.00 1.97 N ATOM 144 CA ASN A 12 -7.107 -10.431 -12.240 1.00 2.02 C ATOM 145 C ASN A 12 -6.017 -9.528 -11.671 1.00 1.88 C ATOM 146 O ASN A 12 -5.172 -9.012 -12.403 1.00 1.90 O ATOM 147 CB ASN A 12 -6.542 -11.198 -13.437 1.00 2.19 C ATOM 148 CG ASN A 12 -5.905 -12.497 -12.955 1.00 2.61 C ATOM 149 OD1 ASN A 12 -4.729 -12.752 -13.214 1.00 3.12 O ATOM 150 ND2 ASN A 12 -6.619 -13.342 -12.262 1.00 3.11 N ATOM 0 H ASN A 12 -8.326 -9.444 -13.638 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.430 -11.138 -11.476 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.336 -11.414 -14.152 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.802 -10.589 -13.956 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -6.202 -14.214 -11.935 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -7.593 -13.130 -12.047 1.00 3.11 H new ATOM 157 N LEU A 13 -6.049 -9.342 -10.355 1.00 1.77 N ATOM 158 CA LEU A 13 -5.061 -8.499 -9.687 1.00 1.64 C ATOM 159 C LEU A 13 -3.736 -9.239 -9.546 1.00 1.72 C ATOM 160 O LEU A 13 -3.704 -10.438 -9.267 1.00 1.94 O ATOM 161 CB LEU A 13 -5.563 -8.093 -8.303 1.00 1.56 C ATOM 162 CG LEU A 13 -6.930 -7.423 -8.443 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.637 -7.419 -7.089 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.745 -5.983 -8.929 1.00 1.39 C ATOM 0 H LEU A 13 -6.742 -9.759 -9.734 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.909 -7.606 -10.294 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.638 -8.969 -7.658 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.856 -7.410 -7.832 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.533 -7.974 -9.164 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.612 -6.941 -7.189 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.769 -8.445 -6.745 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.035 -6.868 -6.366 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.719 -5.505 -9.029 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.142 -5.431 -8.209 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.242 -5.987 -9.896 1.00 1.39 H new ATOM 176 N ALA A 14 -2.643 -8.510 -9.746 1.00 1.59 N ATOM 177 CA ALA A 14 -1.312 -9.104 -9.644 1.00 1.66 C ATOM 178 C ALA A 14 -1.038 -9.564 -8.216 1.00 1.65 C ATOM 179 O ALA A 14 -1.486 -8.946 -7.251 1.00 1.57 O ATOM 180 CB ALA A 14 -0.241 -8.092 -10.055 1.00 1.59 C ATOM 0 H ALA A 14 -2.650 -7.517 -9.977 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.277 -9.963 -10.314 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.744 -8.551 -9.973 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.411 -7.780 -11.085 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.292 -7.222 -9.400 1.00 1.59 H new ATOM 186 N ASN A 15 -0.290 -10.658 -8.094 1.00 1.79 N ATOM 187 CA ASN A 15 0.045 -11.199 -6.780 1.00 1.82 C ATOM 188 C ASN A 15 1.513 -10.938 -6.459 1.00 1.80 C ATOM 189 O ASN A 15 1.875 -10.659 -5.316 1.00 1.76 O ATOM 190 CB ASN A 15 -0.214 -12.706 -6.737 1.00 2.04 C ATOM 191 CG ASN A 15 -1.716 -12.965 -6.781 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.484 -12.337 -6.052 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.187 -13.865 -7.603 1.00 2.78 N ATOM 0 H ASN A 15 0.092 -11.183 -8.881 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.585 -10.704 -6.041 1.00 1.82 H new ATOM 0 HB2 ASN A 15 0.275 -13.194 -7.580 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.213 -13.133 -5.830 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.190 -14.047 -7.640 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -1.552 -14.386 -8.207 1.00 2.78 H new ATOM 200 N ARG A 16 2.354 -11.031 -7.485 1.00 1.88 N ATOM 201 CA ARG A 16 3.785 -10.801 -7.308 1.00 1.89 C ATOM 202 C ARG A 16 4.077 -9.306 -7.233 1.00 1.70 C ATOM 203 O ARG A 16 3.646 -8.530 -8.085 1.00 1.66 O ATOM 204 CB ARG A 16 4.572 -11.407 -8.473 1.00 2.03 C ATOM 205 CG ARG A 16 4.991 -12.837 -8.120 1.00 2.27 C ATOM 206 CD ARG A 16 5.134 -13.671 -9.398 1.00 2.52 C ATOM 207 NE ARG A 16 6.391 -14.423 -9.383 1.00 3.05 N ATOM 208 CZ ARG A 16 7.581 -13.827 -9.555 1.00 3.51 C ATOM 209 NH1 ARG A 16 7.672 -12.531 -9.743 1.00 3.65 N ATOM 210 NH2 ARG A 16 8.667 -14.549 -9.533 1.00 4.27 N ATOM 0 H ARG A 16 2.074 -11.262 -8.438 1.00 1.88 H new ATOM 0 HA ARG A 16 4.092 -11.278 -6.377 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.961 -11.408 -9.376 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.453 -10.801 -8.685 1.00 2.03 H new ATOM 0 HG2 ARG A 16 5.936 -12.824 -7.576 1.00 2.27 H new ATOM 0 HG3 ARG A 16 4.250 -13.290 -7.461 1.00 2.27 H new ATOM 0 HD2 ARG A 16 4.293 -14.359 -9.486 1.00 2.52 H new ATOM 0 HD3 ARG A 16 5.105 -13.018 -10.270 1.00 2.52 H new ATOM 0 HE ARG A 16 6.361 -15.432 -9.237 1.00 3.05 H new ATOM 0 HH11 ARG A 16 6.829 -11.958 -9.760 1.00 3.65 H new ATOM 0 HH12 ARG A 16 8.586 -12.097 -9.872 1.00 3.65 H new ATOM 0 HH21 ARG A 16 8.607 -15.557 -9.386 1.00 4.27 H new ATOM 0 HH22 ARG A 16 9.577 -14.106 -9.663 1.00 4.27 H new ATOM 224 N LYS A 17 4.813 -8.911 -6.198 1.00 1.67 N ATOM 225 CA LYS A 17 5.156 -7.503 -6.015 1.00 1.53 C ATOM 226 C LYS A 17 5.981 -6.992 -7.194 1.00 1.51 C ATOM 227 O LYS A 17 6.873 -7.678 -7.693 1.00 1.61 O ATOM 228 CB LYS A 17 5.951 -7.303 -4.722 1.00 1.59 C ATOM 229 CG LYS A 17 7.201 -8.187 -4.738 1.00 1.98 C ATOM 230 CD LYS A 17 7.499 -8.676 -3.318 1.00 2.07 C ATOM 231 CE LYS A 17 8.674 -9.654 -3.350 1.00 2.71 C ATOM 232 NZ LYS A 17 9.940 -8.918 -3.074 1.00 3.18 N ATOM 0 H LYS A 17 5.180 -9.537 -5.481 1.00 1.67 H new ATOM 0 HA LYS A 17 4.225 -6.940 -5.955 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.236 -6.256 -4.618 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.330 -7.551 -3.861 1.00 1.59 H new ATOM 0 HG2 LYS A 17 7.049 -9.038 -5.403 1.00 1.98 H new ATOM 0 HG3 LYS A 17 8.051 -7.626 -5.127 1.00 1.98 H new ATOM 0 HD2 LYS A 17 7.734 -7.830 -2.673 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.619 -9.162 -2.898 1.00 2.07 H new ATOM 0 HE2 LYS A 17 8.528 -10.439 -2.608 1.00 2.71 H new ATOM 0 HE3 LYS A 17 8.729 -10.142 -4.323 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 10.740 -9.583 -3.096 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 10.080 -8.184 -3.798 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 9.885 -8.473 -2.136 1.00 3.18 H new ATOM 246 N ILE A 18 5.668 -5.775 -7.629 1.00 1.40 N ATOM 247 CA ILE A 18 6.377 -5.162 -8.749 1.00 1.41 C ATOM 248 C ILE A 18 7.478 -4.230 -8.224 1.00 1.34 C ATOM 249 O ILE A 18 7.266 -3.520 -7.241 1.00 1.25 O ATOM 250 CB ILE A 18 5.397 -4.355 -9.608 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.232 -5.255 -10.030 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.107 -3.827 -10.855 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.167 -4.416 -10.738 1.00 1.39 C ATOM 0 H ILE A 18 4.932 -5.196 -7.226 1.00 1.40 H new ATOM 0 HA ILE A 18 6.827 -5.949 -9.354 1.00 1.41 H new ATOM 0 HB ILE A 18 5.021 -3.513 -9.027 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.589 -6.043 -10.693 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.802 -5.745 -9.156 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.403 -3.255 -11.460 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.936 -3.185 -10.557 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.489 -4.665 -11.438 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.338 -5.058 -11.038 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.802 -3.644 -10.060 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.601 -3.947 -11.621 1.00 1.39 H new ATOM 265 N PRO A 19 8.665 -4.209 -8.859 1.00 1.42 N ATOM 266 CA PRO A 19 9.764 -3.337 -8.403 1.00 1.41 C ATOM 267 C PRO A 19 9.580 -1.883 -8.824 1.00 1.34 C ATOM 268 O PRO A 19 8.858 -1.578 -9.774 1.00 1.33 O ATOM 269 CB PRO A 19 10.981 -3.952 -9.077 1.00 1.55 C ATOM 270 CG PRO A 19 10.477 -4.727 -10.288 1.00 1.63 C ATOM 271 CD PRO A 19 8.995 -5.032 -10.049 1.00 1.56 C ATOM 0 HA PRO A 19 9.833 -3.293 -7.316 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.686 -3.178 -9.381 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.510 -4.612 -8.390 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.607 -4.143 -11.199 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.043 -5.649 -10.417 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.384 -4.758 -10.909 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.827 -6.093 -9.863 1.00 1.56 H new ATOM 279 N LEU A 20 10.238 -0.993 -8.091 1.00 1.32 N ATOM 280 CA LEU A 20 10.144 0.437 -8.371 1.00 1.31 C ATOM 281 C LEU A 20 11.065 0.834 -9.520 1.00 1.40 C ATOM 282 O LEU A 20 10.688 1.613 -10.396 1.00 1.43 O ATOM 283 CB LEU A 20 10.520 1.246 -7.128 1.00 1.31 C ATOM 284 CG LEU A 20 9.659 0.796 -5.945 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.228 1.376 -4.650 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.221 1.290 -6.138 1.00 1.19 C ATOM 0 H LEU A 20 10.839 -1.233 -7.303 1.00 1.32 H new ATOM 0 HA LEU A 20 9.113 0.652 -8.654 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.576 1.107 -6.896 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.372 2.310 -7.315 1.00 1.31 H new ATOM 0 HG LEU A 20 9.663 -0.293 -5.889 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.615 1.056 -3.808 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.249 1.022 -4.511 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.226 2.465 -4.707 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.610 0.969 -5.295 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.215 2.378 -6.197 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.814 0.875 -7.060 1.00 1.19 H new ATOM 298 N GLN A 21 12.280 0.297 -9.501 1.00 1.48 N ATOM 299 CA GLN A 21 13.260 0.609 -10.542 1.00 1.59 C ATOM 300 C GLN A 21 12.729 0.239 -11.925 1.00 1.61 C ATOM 301 O GLN A 21 13.084 0.858 -12.926 1.00 1.69 O ATOM 302 CB GLN A 21 14.566 -0.150 -10.291 1.00 1.68 C ATOM 303 CG GLN A 21 15.646 0.359 -11.249 1.00 1.78 C ATOM 304 CD GLN A 21 17.009 0.276 -10.572 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.410 -0.786 -10.095 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.753 1.345 -10.500 1.00 2.28 N ATOM 0 H GLN A 21 12.610 -0.350 -8.785 1.00 1.48 H new ATOM 0 HA GLN A 21 13.446 1.683 -10.508 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.887 -0.012 -9.258 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.411 -1.219 -10.436 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.646 -0.235 -12.163 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.434 1.388 -11.538 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.421 2.225 -10.895 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.667 1.301 -10.049 1.00 2.28 H new ATOM 315 N ARG A 22 11.875 -0.778 -11.968 1.00 1.58 N ATOM 316 CA ARG A 22 11.301 -1.222 -13.235 1.00 1.64 C ATOM 317 C ARG A 22 9.975 -0.511 -13.527 1.00 1.57 C ATOM 318 O ARG A 22 9.461 -0.585 -14.642 1.00 1.65 O ATOM 319 CB ARG A 22 11.053 -2.729 -13.198 1.00 1.67 C ATOM 320 CG ARG A 22 11.135 -3.297 -14.615 1.00 1.81 C ATOM 321 CD ARG A 22 11.512 -4.778 -14.550 1.00 2.19 C ATOM 322 NE ARG A 22 12.284 -5.167 -15.733 1.00 2.69 N ATOM 323 CZ ARG A 22 13.018 -6.290 -15.767 1.00 3.31 C ATOM 324 NH1 ARG A 22 13.077 -7.095 -14.733 1.00 3.61 N ATOM 325 NH2 ARG A 22 13.686 -6.585 -16.849 1.00 4.07 N ATOM 0 H ARG A 22 11.567 -1.306 -11.151 1.00 1.58 H new ATOM 0 HA ARG A 22 12.013 -0.977 -14.023 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.790 -3.213 -12.558 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.073 -2.936 -12.768 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.178 -3.176 -15.122 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.875 -2.747 -15.196 1.00 1.81 H new ATOM 0 HD2 ARG A 22 12.095 -4.971 -13.649 1.00 2.19 H new ATOM 0 HD3 ARG A 22 10.610 -5.386 -14.482 1.00 2.19 H new ATOM 0 HE ARG A 22 12.263 -4.565 -16.556 1.00 2.69 H new ATOM 0 HH11 ARG A 22 12.559 -6.872 -13.883 1.00 3.61 H new ATOM 0 HH12 ARG A 22 13.641 -7.944 -14.779 1.00 3.61 H new ATOM 0 HH21 ARG A 22 13.647 -5.965 -17.658 1.00 4.07 H new ATOM 0 HH22 ARG A 22 14.247 -7.436 -16.886 1.00 4.07 H new ATOM 339 N LEU A 23 9.419 0.167 -12.521 1.00 1.46 N ATOM 340 CA LEU A 23 8.149 0.868 -12.701 1.00 1.41 C ATOM 341 C LEU A 23 8.334 2.134 -13.531 1.00 1.51 C ATOM 342 O LEU A 23 9.357 2.815 -13.442 1.00 1.58 O ATOM 343 CB LEU A 23 7.550 1.246 -11.340 1.00 1.30 C ATOM 344 CG LEU A 23 6.474 0.229 -10.947 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.073 0.450 -9.483 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.246 0.404 -11.849 1.00 1.22 C ATOM 0 H LEU A 23 9.822 0.245 -11.587 1.00 1.46 H new ATOM 0 HA LEU A 23 7.472 0.194 -13.227 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.333 1.272 -10.582 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.119 2.246 -11.387 1.00 1.30 H new ATOM 0 HG LEU A 23 6.868 -0.780 -11.067 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.307 -0.273 -9.202 1.00 1.12 H new ATOM 0 HD12 LEU A 23 6.946 0.321 -8.843 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.680 1.460 -9.362 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.482 -0.320 -11.568 1.00 1.22 H new ATOM 0 HD22 LEU A 23 4.850 1.413 -11.733 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.532 0.244 -12.889 1.00 1.22 H new ATOM 358 N GLU A 24 7.319 2.443 -14.331 1.00 1.55 N ATOM 359 CA GLU A 24 7.350 3.634 -15.175 1.00 1.66 C ATOM 360 C GLU A 24 6.205 4.573 -14.802 1.00 1.63 C ATOM 361 O GLU A 24 6.375 5.791 -14.740 1.00 1.71 O ATOM 362 CB GLU A 24 7.223 3.252 -16.650 1.00 1.79 C ATOM 363 CG GLU A 24 7.815 4.363 -17.519 1.00 2.10 C ATOM 364 CD GLU A 24 9.324 4.170 -17.632 1.00 2.48 C ATOM 365 OE1 GLU A 24 9.976 4.139 -16.601 1.00 3.03 O ATOM 366 OE2 GLU A 24 9.806 4.056 -18.747 1.00 2.89 O ATOM 0 H GLU A 24 6.467 1.888 -14.413 1.00 1.55 H new ATOM 0 HA GLU A 24 8.304 4.137 -15.016 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.742 2.312 -16.839 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.175 3.094 -16.907 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.360 4.346 -18.509 1.00 2.10 H new ATOM 0 HG3 GLU A 24 7.594 5.337 -17.083 1.00 2.10 H new ATOM 373 N SER A 25 5.035 3.989 -14.551 1.00 1.54 N ATOM 374 CA SER A 25 3.859 4.771 -14.181 1.00 1.52 C ATOM 375 C SER A 25 2.744 3.843 -13.713 1.00 1.41 C ATOM 376 O SER A 25 2.924 2.628 -13.636 1.00 1.40 O ATOM 377 CB SER A 25 3.362 5.591 -15.371 1.00 1.67 C ATOM 378 OG SER A 25 3.007 4.712 -16.430 1.00 2.07 O ATOM 0 H SER A 25 4.877 2.982 -14.597 1.00 1.54 H new ATOM 0 HA SER A 25 4.139 5.448 -13.374 1.00 1.52 H new ATOM 0 HB2 SER A 25 2.502 6.193 -15.079 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.138 6.282 -15.701 1.00 1.67 H new ATOM 0 HG SER A 25 2.686 5.234 -17.195 1.00 2.07 H new ATOM 384 N TYR A 26 1.588 4.423 -13.402 1.00 1.39 N ATOM 385 CA TYR A 26 0.457 3.622 -12.947 1.00 1.30 C ATOM 386 C TYR A 26 -0.866 4.308 -13.287 1.00 1.36 C ATOM 387 O TYR A 26 -0.960 5.535 -13.320 1.00 1.44 O ATOM 388 CB TYR A 26 0.556 3.349 -11.431 1.00 1.15 C ATOM 389 CG TYR A 26 0.219 4.584 -10.611 1.00 1.13 C ATOM 390 CD1 TYR A 26 0.920 5.781 -10.814 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.798 4.526 -9.647 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.605 6.914 -10.057 1.00 1.62 C ATOM 393 CE2 TYR A 26 -1.112 5.661 -8.891 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.410 6.855 -9.095 1.00 1.19 C ATOM 395 OH TYR A 26 -0.719 7.974 -8.350 1.00 1.28 O ATOM 0 H TYR A 26 1.411 5.426 -13.455 1.00 1.39 H new ATOM 0 HA TYR A 26 0.487 2.665 -13.469 1.00 1.30 H new ATOM 0 HB2 TYR A 26 -0.122 2.539 -11.163 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.564 3.015 -11.187 1.00 1.15 H new ATOM 0 HD1 TYR A 26 1.704 5.828 -11.555 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.339 3.605 -9.488 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.146 7.836 -10.215 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.896 5.616 -8.150 1.00 1.73 H new ATOM 0 HH TYR A 26 0.007 8.628 -8.425 1.00 1.28 H new ATOM 405 N ARG A 27 -1.881 3.492 -13.538 1.00 1.34 N ATOM 406 CA ARG A 27 -3.202 4.014 -13.875 1.00 1.42 C ATOM 407 C ARG A 27 -4.234 3.524 -12.866 1.00 1.32 C ATOM 408 O ARG A 27 -4.588 2.346 -12.842 1.00 1.29 O ATOM 409 CB ARG A 27 -3.617 3.560 -15.276 1.00 1.57 C ATOM 410 CG ARG A 27 -2.814 4.333 -16.324 1.00 1.91 C ATOM 411 CD ARG A 27 -3.527 5.647 -16.647 1.00 2.15 C ATOM 412 NE ARG A 27 -3.274 6.043 -18.035 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.646 7.239 -18.514 1.00 2.96 C ATOM 414 NH1 ARG A 27 -4.258 8.116 -17.755 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.395 7.535 -19.761 1.00 3.60 N ATOM 0 H ARG A 27 -1.818 2.474 -13.516 1.00 1.34 H new ATOM 0 HA ARG A 27 -3.154 5.103 -13.850 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -3.445 2.489 -15.388 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -4.684 3.729 -15.423 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -1.809 4.534 -15.952 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -2.705 3.734 -17.228 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -4.599 5.535 -16.485 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -3.182 6.430 -15.971 1.00 2.15 H new ATOM 0 HE ARG A 27 -2.800 5.388 -18.657 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -4.460 7.894 -16.780 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -4.532 9.020 -18.140 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -2.921 6.859 -20.360 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -3.673 8.442 -20.136 1.00 3.60 H new ATOM 429 N ARG A 28 -4.709 4.441 -12.030 1.00 1.31 N ATOM 430 CA ARG A 28 -5.698 4.091 -11.017 1.00 1.25 C ATOM 431 C ARG A 28 -7.093 4.032 -11.626 1.00 1.35 C ATOM 432 O ARG A 28 -7.434 4.802 -12.524 1.00 1.48 O ATOM 433 CB ARG A 28 -5.691 5.114 -9.880 1.00 1.26 C ATOM 434 CG ARG A 28 -6.597 4.630 -8.744 1.00 1.25 C ATOM 435 CD ARG A 28 -6.043 5.119 -7.405 1.00 1.52 C ATOM 436 NE ARG A 28 -6.506 6.480 -7.120 1.00 1.69 N ATOM 437 CZ ARG A 28 -7.773 6.744 -6.773 1.00 2.01 C ATOM 438 NH1 ARG A 28 -8.665 5.787 -6.673 1.00 2.51 N ATOM 439 NH2 ARG A 28 -8.128 7.977 -6.531 1.00 2.49 N ATOM 0 H ARG A 28 -4.429 5.422 -12.033 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.435 3.110 -10.621 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.675 5.256 -9.512 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -6.036 6.081 -10.246 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.611 5.004 -8.889 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.655 3.542 -8.750 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -6.360 4.447 -6.607 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -4.953 5.097 -7.426 1.00 1.52 H new ATOM 0 HE ARG A 28 -5.842 7.251 -7.188 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -8.399 4.820 -6.861 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -9.624 6.010 -6.407 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -7.443 8.729 -6.607 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -9.090 8.188 -6.266 1.00 2.49 H new ATOM 453 N ILE A 29 -7.895 3.105 -11.117 1.00 1.33 N ATOM 454 CA ILE A 29 -9.262 2.931 -11.594 1.00 1.45 C ATOM 455 C ILE A 29 -10.224 3.518 -10.552 1.00 1.43 C ATOM 456 O ILE A 29 -9.828 4.360 -9.746 1.00 1.36 O ATOM 457 CB ILE A 29 -9.573 1.434 -11.841 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.295 0.650 -12.216 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.585 1.298 -12.987 1.00 1.67 C ATOM 460 CD1 ILE A 29 -7.637 1.266 -13.458 1.00 1.70 C ATOM 0 H ILE A 29 -7.623 2.462 -10.374 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.385 3.452 -12.543 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.982 1.022 -10.919 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -7.594 0.663 -11.381 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -8.544 -0.394 -12.408 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.801 0.243 -13.158 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.505 1.819 -12.723 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.168 1.735 -13.894 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -6.738 0.703 -13.710 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.334 1.230 -14.295 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -7.370 2.303 -13.252 1.00 1.70 H new ATOM 472 N THR A 30 -11.487 3.083 -10.568 1.00 1.59 N ATOM 473 CA THR A 30 -12.487 3.588 -9.618 1.00 1.64 C ATOM 474 C THR A 30 -12.905 5.007 -9.992 1.00 1.87 C ATOM 475 O THR A 30 -13.278 5.805 -9.132 1.00 2.31 O ATOM 476 CB THR A 30 -11.951 3.589 -8.176 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.900 2.639 -8.055 1.00 2.30 O ATOM 478 CG2 THR A 30 -13.081 3.229 -7.209 1.00 2.22 C ATOM 0 H THR A 30 -11.842 2.387 -11.223 1.00 1.59 H new ATOM 0 HA THR A 30 -13.347 2.920 -9.670 1.00 1.64 H new ATOM 0 HB THR A 30 -11.569 4.581 -7.934 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.188 3.009 -7.493 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.700 3.230 -6.188 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.883 3.962 -7.298 1.00 2.22 H new ATOM 0 HG23 THR A 30 -13.466 2.238 -7.452 1.00 2.22 H new ATOM 486 N SER A 31 -12.841 5.313 -11.285 1.00 2.05 N ATOM 487 CA SER A 31 -13.218 6.636 -11.764 1.00 2.29 C ATOM 488 C SER A 31 -14.736 6.782 -11.781 1.00 2.24 C ATOM 489 O SER A 31 -15.274 7.868 -11.560 1.00 2.70 O ATOM 490 CB SER A 31 -12.680 6.869 -13.176 1.00 3.07 C ATOM 491 OG SER A 31 -12.961 8.205 -13.572 1.00 3.47 O ATOM 0 H SER A 31 -12.534 4.668 -12.013 1.00 2.05 H new ATOM 0 HA SER A 31 -12.788 7.374 -11.087 1.00 2.29 H new ATOM 0 HB2 SER A 31 -11.605 6.688 -13.202 1.00 3.07 H new ATOM 0 HB3 SER A 31 -13.139 6.167 -13.873 1.00 3.07 H new ATOM 0 HG SER A 31 -12.234 8.538 -14.139 1.00 3.47 H new ATOM 497 N GLY A 32 -15.420 5.673 -12.045 1.00 2.23 N ATOM 498 CA GLY A 32 -16.879 5.680 -12.092 1.00 2.54 C ATOM 499 C GLY A 32 -17.389 4.763 -13.199 1.00 2.44 C ATOM 500 O GLY A 32 -18.467 4.179 -13.093 1.00 2.68 O ATOM 0 H GLY A 32 -14.993 4.765 -12.228 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -17.280 5.356 -11.132 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -17.237 6.696 -12.261 1.00 2.54 H new ATOM 504 N LYS A 33 -16.603 4.649 -14.267 1.00 2.37 N ATOM 505 CA LYS A 33 -16.986 3.802 -15.394 1.00 2.49 C ATOM 506 C LYS A 33 -16.803 2.325 -15.052 1.00 2.30 C ATOM 507 O LYS A 33 -17.549 1.469 -15.525 1.00 2.48 O ATOM 508 CB LYS A 33 -16.149 4.141 -16.635 1.00 2.87 C ATOM 509 CG LYS A 33 -14.658 3.936 -16.338 1.00 3.62 C ATOM 510 CD LYS A 33 -13.841 5.028 -17.030 1.00 4.07 C ATOM 511 CE LYS A 33 -14.173 6.387 -16.409 1.00 4.74 C ATOM 512 NZ LYS A 33 -12.978 7.273 -16.486 1.00 5.35 N ATOM 0 H LYS A 33 -15.708 5.126 -14.376 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.038 3.991 -15.606 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -16.451 3.510 -17.471 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -16.330 5.174 -16.934 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -14.484 3.964 -15.262 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -14.339 2.954 -16.687 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -12.776 4.820 -16.927 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -14.062 5.041 -18.097 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -15.012 6.844 -16.934 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -14.478 6.260 -15.370 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -13.123 8.105 -15.879 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -12.138 6.751 -16.164 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -12.838 7.582 -17.469 1.00 5.35 H new ATOM 526 N CYS A 34 -15.800 2.036 -14.227 1.00 2.10 N ATOM 527 CA CYS A 34 -15.531 0.654 -13.836 1.00 1.97 C ATOM 528 C CYS A 34 -16.463 0.228 -12.697 1.00 2.00 C ATOM 529 O CYS A 34 -16.865 1.056 -11.880 1.00 2.06 O ATOM 530 CB CYS A 34 -14.078 0.491 -13.379 1.00 1.79 C ATOM 531 SG CYS A 34 -12.999 0.341 -14.825 1.00 1.82 S ATOM 0 H CYS A 34 -15.169 2.727 -13.822 1.00 2.10 H new ATOM 0 HA CYS A 34 -15.707 0.023 -14.707 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -13.778 1.348 -12.776 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -13.982 -0.392 -12.748 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.222 -0.692 -14.682 1.00 1.82 H new ATOM 536 N PRO A 35 -16.824 -1.066 -12.626 1.00 2.03 N ATOM 537 CA PRO A 35 -17.720 -1.567 -11.568 1.00 2.12 C ATOM 538 C PRO A 35 -16.983 -1.886 -10.270 1.00 1.98 C ATOM 539 O PRO A 35 -17.550 -1.802 -9.180 1.00 2.08 O ATOM 540 CB PRO A 35 -18.276 -2.841 -12.193 1.00 2.27 C ATOM 541 CG PRO A 35 -17.269 -3.304 -13.240 1.00 2.22 C ATOM 542 CD PRO A 35 -16.375 -2.107 -13.581 1.00 2.06 C ATOM 0 HA PRO A 35 -18.474 -0.835 -11.280 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -18.423 -3.610 -11.434 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -19.248 -2.653 -12.650 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.672 -4.132 -12.858 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.782 -3.666 -14.131 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.319 -2.343 -13.452 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.506 -1.788 -14.615 1.00 2.06 H new ATOM 550 N GLN A 36 -15.714 -2.259 -10.399 1.00 1.80 N ATOM 551 CA GLN A 36 -14.908 -2.597 -9.229 1.00 1.69 C ATOM 552 C GLN A 36 -13.781 -1.587 -9.038 1.00 1.54 C ATOM 553 O GLN A 36 -13.573 -0.699 -9.865 1.00 1.55 O ATOM 554 CB GLN A 36 -14.301 -3.993 -9.382 1.00 1.77 C ATOM 555 CG GLN A 36 -15.408 -5.003 -9.690 1.00 1.97 C ATOM 556 CD GLN A 36 -16.144 -5.360 -8.404 1.00 2.66 C ATOM 557 OE1 GLN A 36 -16.212 -4.554 -7.475 1.00 3.13 O ATOM 558 NE2 GLN A 36 -16.704 -6.534 -8.292 1.00 3.28 N ATOM 0 H GLN A 36 -15.225 -2.335 -11.291 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.563 -2.576 -8.358 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.562 -3.993 -10.183 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -13.780 -4.276 -8.467 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -16.105 -4.584 -10.416 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -14.982 -5.900 -10.138 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -16.648 -7.201 -9.061 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -17.198 -6.784 -7.435 1.00 3.28 H new ATOM 567 N LYS A 37 -13.056 -1.737 -7.934 1.00 1.47 N ATOM 568 CA LYS A 37 -11.946 -0.839 -7.628 1.00 1.36 C ATOM 569 C LYS A 37 -10.617 -1.570 -7.798 1.00 1.24 C ATOM 570 O LYS A 37 -10.488 -2.740 -7.436 1.00 1.26 O ATOM 571 CB LYS A 37 -12.056 -0.329 -6.189 1.00 1.41 C ATOM 572 CG LYS A 37 -10.999 0.750 -5.939 1.00 2.00 C ATOM 573 CD LYS A 37 -10.480 0.638 -4.504 1.00 2.27 C ATOM 574 CE LYS A 37 -11.383 1.446 -3.570 1.00 2.94 C ATOM 575 NZ LYS A 37 -11.477 0.756 -2.252 1.00 3.31 N ATOM 0 H LYS A 37 -13.215 -2.467 -7.240 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.989 0.006 -8.316 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -13.052 0.077 -6.012 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -11.919 -1.154 -5.490 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -10.175 0.637 -6.644 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.427 1.738 -6.105 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -10.460 -0.407 -4.194 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -9.456 1.007 -4.446 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -10.982 2.451 -3.439 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -12.375 1.553 -4.008 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -12.091 1.304 -1.616 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -11.878 -0.194 -2.385 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -10.528 0.676 -1.834 1.00 3.31 H new ATOM 589 N ALA A 38 -9.630 -0.873 -8.356 1.00 1.19 N ATOM 590 CA ALA A 38 -8.317 -1.478 -8.567 1.00 1.12 C ATOM 591 C ALA A 38 -7.317 -0.447 -9.087 1.00 1.08 C ATOM 592 O ALA A 38 -7.612 0.747 -9.161 1.00 1.13 O ATOM 593 CB ALA A 38 -8.417 -2.623 -9.577 1.00 1.22 C ATOM 0 H ALA A 38 -9.711 0.095 -8.666 1.00 1.19 H new ATOM 0 HA ALA A 38 -7.970 -1.860 -7.607 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.432 -3.065 -9.725 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.102 -3.382 -9.200 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.789 -2.239 -10.527 1.00 1.22 H new ATOM 599 N VAL A 39 -6.131 -0.931 -9.447 1.00 1.06 N ATOM 600 CA VAL A 39 -5.075 -0.063 -9.969 1.00 1.05 C ATOM 601 C VAL A 39 -4.284 -0.808 -11.045 1.00 1.10 C ATOM 602 O VAL A 39 -4.287 -2.037 -11.100 1.00 1.14 O ATOM 603 CB VAL A 39 -4.117 0.367 -8.843 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.994 1.251 -9.404 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.890 1.160 -7.788 1.00 0.98 C ATOM 0 H VAL A 39 -5.876 -1.917 -9.388 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.539 0.826 -10.396 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.682 -0.527 -8.396 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.325 1.547 -8.596 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.433 0.694 -10.154 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.426 2.141 -9.861 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.211 1.464 -6.991 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.329 2.045 -8.248 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.682 0.537 -7.372 1.00 0.98 H new ATOM 615 N ILE A 40 -3.596 -0.046 -11.888 1.00 1.16 N ATOM 616 CA ILE A 40 -2.787 -0.640 -12.949 1.00 1.25 C ATOM 617 C ILE A 40 -1.373 -0.079 -12.888 1.00 1.21 C ATOM 618 O ILE A 40 -1.176 1.126 -12.736 1.00 1.20 O ATOM 619 CB ILE A 40 -3.384 -0.351 -14.328 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.876 -0.699 -14.328 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.667 -1.203 -15.376 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.507 -0.238 -15.643 1.00 1.73 C ATOM 0 H ILE A 40 -3.581 0.973 -11.860 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.770 -1.719 -12.798 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.259 0.706 -14.562 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.010 -1.774 -14.205 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.373 -0.218 -13.486 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.089 -1.000 -16.360 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.605 -0.958 -15.379 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.795 -2.259 -15.136 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.569 -0.485 -15.644 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.386 0.840 -15.746 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.017 -0.740 -16.477 1.00 1.73 H new ATOM 634 N PHE A 41 -0.387 -0.964 -12.994 1.00 1.24 N ATOM 635 CA PHE A 41 1.007 -0.539 -12.935 1.00 1.23 C ATOM 636 C PHE A 41 1.696 -0.743 -14.278 1.00 1.38 C ATOM 637 O PHE A 41 1.378 -1.667 -15.025 1.00 1.49 O ATOM 638 CB PHE A 41 1.759 -1.333 -11.867 1.00 1.17 C ATOM 639 CG PHE A 41 1.368 -0.828 -10.500 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.576 0.514 -10.171 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.800 -1.700 -9.565 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.215 0.989 -8.905 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.438 -1.226 -8.298 1.00 0.87 C ATOM 644 CZ PHE A 41 0.645 0.120 -7.968 1.00 0.85 C ATOM 0 H PHE A 41 -0.524 -1.967 -13.120 1.00 1.24 H new ATOM 0 HA PHE A 41 1.020 0.522 -12.684 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.526 -2.394 -11.955 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.834 -1.230 -12.011 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.016 1.185 -10.894 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.641 -2.737 -9.820 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.376 2.026 -8.651 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -0.001 -1.898 -7.575 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.365 0.486 -6.991 1.00 0.85 H new ATOM 654 N LYS A 42 2.655 0.129 -14.564 1.00 1.40 N ATOM 655 CA LYS A 42 3.406 0.044 -15.811 1.00 1.55 C ATOM 656 C LYS A 42 4.894 -0.058 -15.512 1.00 1.55 C ATOM 657 O LYS A 42 5.417 0.623 -14.630 1.00 1.50 O ATOM 658 CB LYS A 42 3.145 1.273 -16.686 1.00 1.64 C ATOM 659 CG LYS A 42 3.858 1.120 -18.034 1.00 2.00 C ATOM 660 CD LYS A 42 3.442 2.261 -18.964 1.00 2.06 C ATOM 661 CE LYS A 42 4.463 2.395 -20.095 1.00 2.75 C ATOM 662 NZ LYS A 42 4.170 1.383 -21.150 1.00 2.95 N ATOM 0 H LYS A 42 2.930 0.899 -13.954 1.00 1.40 H new ATOM 0 HA LYS A 42 3.078 -0.845 -16.349 1.00 1.55 H new ATOM 0 HB2 LYS A 42 2.074 1.396 -16.844 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.497 2.171 -16.179 1.00 1.64 H new ATOM 0 HG2 LYS A 42 4.938 1.130 -17.889 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.606 0.160 -18.484 1.00 2.00 H new ATOM 0 HD2 LYS A 42 2.451 2.067 -19.375 1.00 2.06 H new ATOM 0 HD3 LYS A 42 3.378 3.195 -18.405 1.00 2.06 H new ATOM 0 HE2 LYS A 42 4.424 3.399 -20.518 1.00 2.75 H new ATOM 0 HE3 LYS A 42 5.472 2.251 -19.708 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 4.712 1.609 -22.008 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 4.440 0.438 -20.809 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 3.154 1.395 -21.370 1.00 2.95 H new ATOM 676 N THR A 43 5.565 -0.919 -16.259 1.00 1.64 N ATOM 677 CA THR A 43 6.999 -1.116 -16.074 1.00 1.67 C ATOM 678 C THR A 43 7.776 -0.369 -17.155 1.00 1.80 C ATOM 679 O THR A 43 7.212 0.431 -17.901 1.00 1.84 O ATOM 680 CB THR A 43 7.348 -2.606 -16.135 1.00 1.74 C ATOM 681 OG1 THR A 43 7.143 -3.085 -17.457 1.00 1.89 O ATOM 682 CG2 THR A 43 6.456 -3.383 -15.165 1.00 1.67 C ATOM 0 H THR A 43 5.147 -1.490 -16.994 1.00 1.64 H new ATOM 0 HA THR A 43 7.274 -0.726 -15.094 1.00 1.67 H new ATOM 0 HB THR A 43 8.392 -2.746 -15.855 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.368 -4.038 -17.498 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.706 -4.443 -15.210 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.615 -3.016 -14.151 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.411 -3.245 -15.442 1.00 1.67 H new ATOM 690 N LYS A 44 9.078 -0.633 -17.232 1.00 1.88 N ATOM 691 CA LYS A 44 9.920 0.027 -18.228 1.00 2.01 C ATOM 692 C LYS A 44 10.134 -0.877 -19.441 1.00 2.17 C ATOM 693 O LYS A 44 11.163 -0.798 -20.112 1.00 2.32 O ATOM 694 CB LYS A 44 11.279 0.385 -17.626 1.00 2.03 C ATOM 695 CG LYS A 44 11.925 -0.871 -17.038 1.00 2.23 C ATOM 696 CD LYS A 44 13.448 -0.762 -17.148 1.00 2.47 C ATOM 697 CE LYS A 44 13.863 -0.867 -18.616 1.00 2.77 C ATOM 698 NZ LYS A 44 15.303 -1.240 -18.700 1.00 3.19 N ATOM 0 H LYS A 44 9.569 -1.290 -16.626 1.00 1.88 H new ATOM 0 HA LYS A 44 9.410 0.937 -18.544 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.925 0.815 -18.391 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.157 1.141 -16.850 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.633 -0.988 -15.995 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.574 -1.756 -17.569 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.786 0.186 -16.731 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.923 -1.553 -16.568 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.253 -1.613 -19.125 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.692 0.083 -19.122 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 15.585 -1.311 -19.698 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 15.878 -0.513 -18.229 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 15.452 -2.157 -18.232 1.00 3.19 H new ATOM 712 N LEU A 45 9.154 -1.734 -19.715 1.00 2.17 N ATOM 713 CA LEU A 45 9.250 -2.646 -20.850 1.00 2.34 C ATOM 714 C LEU A 45 8.026 -2.516 -21.760 1.00 2.39 C ATOM 715 O LEU A 45 7.703 -3.432 -22.517 1.00 2.52 O ATOM 716 CB LEU A 45 9.349 -4.087 -20.352 1.00 2.37 C ATOM 717 CG LEU A 45 10.820 -4.494 -20.241 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.930 -5.799 -19.450 1.00 2.44 C ATOM 719 CD2 LEU A 45 11.398 -4.698 -21.643 1.00 2.68 C ATOM 0 H LEU A 45 8.294 -1.816 -19.173 1.00 2.17 H new ATOM 0 HA LEU A 45 10.143 -2.386 -21.418 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.861 -4.181 -19.382 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.827 -4.755 -21.037 1.00 2.37 H new ATOM 0 HG LEU A 45 11.377 -3.710 -19.728 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.978 -6.089 -19.371 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.517 -5.655 -18.452 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.374 -6.584 -19.963 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.446 -4.988 -21.566 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.841 -5.482 -22.156 1.00 2.68 H new ATOM 0 HD23 LEU A 45 11.319 -3.769 -22.208 1.00 2.68 H new ATOM 731 N ALA A 46 7.348 -1.372 -21.682 1.00 2.31 N ATOM 732 CA ALA A 46 6.164 -1.139 -22.507 1.00 2.37 C ATOM 733 C ALA A 46 5.080 -2.171 -22.196 1.00 2.36 C ATOM 734 O ALA A 46 4.463 -2.743 -23.096 1.00 2.48 O ATOM 735 CB ALA A 46 6.524 -1.213 -23.995 1.00 2.57 C ATOM 0 H ALA A 46 7.595 -0.600 -21.063 1.00 2.31 H new ATOM 0 HA ALA A 46 5.785 -0.143 -22.278 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.631 -1.037 -24.595 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.272 -0.454 -24.227 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.926 -2.200 -24.223 1.00 2.57 H new ATOM 741 N LYS A 47 4.852 -2.399 -20.905 1.00 2.22 N ATOM 742 CA LYS A 47 3.837 -3.361 -20.481 1.00 2.20 C ATOM 743 C LYS A 47 3.083 -2.838 -19.264 1.00 2.02 C ATOM 744 O LYS A 47 3.614 -2.063 -18.470 1.00 1.89 O ATOM 745 CB LYS A 47 4.481 -4.702 -20.125 1.00 2.26 C ATOM 746 CG LYS A 47 4.682 -5.528 -21.398 1.00 2.67 C ATOM 747 CD LYS A 47 4.975 -6.982 -21.023 1.00 2.87 C ATOM 748 CE LYS A 47 4.347 -7.915 -22.060 1.00 3.20 C ATOM 749 NZ LYS A 47 5.057 -7.761 -23.361 1.00 3.49 N ATOM 0 H LYS A 47 5.349 -1.938 -20.143 1.00 2.22 H new ATOM 0 HA LYS A 47 3.143 -3.501 -21.310 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.439 -4.537 -19.631 1.00 2.26 H new ATOM 0 HB3 LYS A 47 3.849 -5.245 -19.423 1.00 2.26 H new ATOM 0 HG2 LYS A 47 3.790 -5.475 -22.023 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.506 -5.119 -21.983 1.00 2.67 H new ATOM 0 HD2 LYS A 47 6.052 -7.146 -20.976 1.00 2.87 H new ATOM 0 HD3 LYS A 47 4.575 -7.201 -20.033 1.00 2.87 H new ATOM 0 HE2 LYS A 47 4.409 -8.949 -21.720 1.00 3.20 H new ATOM 0 HE3 LYS A 47 3.289 -7.682 -22.181 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 4.676 -8.443 -24.047 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 4.919 -6.795 -23.720 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 6.073 -7.938 -23.225 1.00 3.49 H new ATOM 763 N ASP A 48 1.835 -3.276 -19.126 1.00 2.03 N ATOM 764 CA ASP A 48 1.006 -2.850 -18.001 1.00 1.88 C ATOM 765 C ASP A 48 0.527 -4.062 -17.208 1.00 1.86 C ATOM 766 O ASP A 48 0.383 -5.158 -17.749 1.00 2.00 O ATOM 767 CB ASP A 48 -0.210 -2.062 -18.492 1.00 1.92 C ATOM 768 CG ASP A 48 0.251 -0.927 -19.400 1.00 1.98 C ATOM 769 OD1 ASP A 48 1.190 -0.243 -19.030 1.00 2.28 O ATOM 770 OD2 ASP A 48 -0.344 -0.758 -20.452 1.00 2.27 O ATOM 0 H ASP A 48 1.378 -3.920 -19.772 1.00 2.03 H new ATOM 0 HA ASP A 48 1.613 -2.210 -17.361 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.889 -2.721 -19.033 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.763 -1.661 -17.643 1.00 1.92 H new ATOM 775 N ILE A 49 0.281 -3.848 -15.920 1.00 1.70 N ATOM 776 CA ILE A 49 -0.183 -4.928 -15.054 1.00 1.69 C ATOM 777 C ILE A 49 -1.286 -4.425 -14.129 1.00 1.56 C ATOM 778 O ILE A 49 -1.423 -3.224 -13.899 1.00 1.46 O ATOM 779 CB ILE A 49 0.971 -5.472 -14.207 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.143 -5.840 -15.121 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.510 -6.718 -13.447 1.00 1.71 C ATOM 782 CD1 ILE A 49 3.346 -6.243 -14.268 1.00 2.11 C ATOM 0 H ILE A 49 0.393 -2.947 -15.455 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.572 -5.726 -15.687 1.00 1.69 H new ATOM 0 HB ILE A 49 1.286 -4.710 -13.495 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.860 -6.660 -15.781 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.402 -4.994 -15.757 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.333 -7.103 -12.845 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.325 -6.459 -12.796 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.193 -7.481 -14.158 1.00 1.71 H new ATOM 0 HD11 ILE A 49 4.181 -6.505 -14.918 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.633 -5.410 -13.627 1.00 2.11 H new ATOM 0 HD13 ILE A 49 3.083 -7.102 -13.651 1.00 2.11 H new ATOM 794 N CYS A 50 -2.068 -5.360 -13.603 1.00 1.60 N ATOM 795 CA CYS A 50 -3.159 -5.005 -12.701 1.00 1.51 C ATOM 796 C CYS A 50 -2.729 -5.184 -11.251 1.00 1.38 C ATOM 797 O CYS A 50 -1.968 -6.094 -10.921 1.00 1.44 O ATOM 798 CB CYS A 50 -4.385 -5.877 -12.973 1.00 1.63 C ATOM 799 SG CYS A 50 -5.035 -5.501 -14.620 1.00 1.82 S ATOM 0 H CYS A 50 -1.970 -6.359 -13.782 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.415 -3.960 -12.876 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.117 -6.931 -12.908 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.150 -5.695 -12.218 1.00 1.63 H new ATOM 804 N ALA A 51 -3.220 -4.299 -10.388 1.00 1.23 N ATOM 805 CA ALA A 51 -2.874 -4.363 -8.970 1.00 1.13 C ATOM 806 C ALA A 51 -4.039 -3.891 -8.106 1.00 1.06 C ATOM 807 O ALA A 51 -4.867 -3.086 -8.534 1.00 1.05 O ATOM 808 CB ALA A 51 -1.657 -3.483 -8.683 1.00 1.03 C ATOM 0 H ALA A 51 -3.851 -3.538 -10.640 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.645 -5.401 -8.728 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.409 -3.539 -7.623 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.809 -3.831 -9.273 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.884 -2.450 -8.948 1.00 1.03 H new ATOM 814 N ASP A 52 -4.086 -4.399 -6.876 1.00 1.07 N ATOM 815 CA ASP A 52 -5.144 -4.026 -5.942 1.00 1.06 C ATOM 816 C ASP A 52 -4.604 -3.011 -4.925 1.00 0.96 C ATOM 817 O ASP A 52 -3.437 -3.080 -4.547 1.00 0.93 O ATOM 818 CB ASP A 52 -5.657 -5.265 -5.197 1.00 1.20 C ATOM 819 CG ASP A 52 -7.174 -5.189 -5.044 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.818 -4.690 -5.952 1.00 2.15 O ATOM 821 OD2 ASP A 52 -7.668 -5.633 -4.021 1.00 2.22 O ATOM 0 H ASP A 52 -3.408 -5.065 -6.506 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.965 -3.581 -6.504 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.383 -6.168 -5.743 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.187 -5.331 -4.216 1.00 1.20 H new ATOM 826 N PRO A 53 -5.433 -2.056 -4.469 1.00 0.98 N ATOM 827 CA PRO A 53 -4.980 -1.040 -3.496 1.00 1.00 C ATOM 828 C PRO A 53 -4.890 -1.561 -2.059 1.00 1.09 C ATOM 829 O PRO A 53 -4.546 -0.815 -1.142 1.00 1.21 O ATOM 830 CB PRO A 53 -6.054 0.034 -3.619 1.00 1.10 C ATOM 831 CG PRO A 53 -7.304 -0.644 -4.164 1.00 1.13 C ATOM 832 CD PRO A 53 -6.854 -1.926 -4.872 1.00 1.07 C ATOM 0 HA PRO A 53 -3.967 -0.697 -3.708 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.255 0.491 -2.650 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.727 0.832 -4.286 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -7.999 -0.874 -3.357 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.827 0.015 -4.857 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.442 -2.788 -4.556 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -6.960 -1.847 -5.954 1.00 1.07 H new ATOM 840 N LYS A 54 -5.189 -2.845 -1.865 1.00 1.09 N ATOM 841 CA LYS A 54 -5.121 -3.431 -0.529 1.00 1.23 C ATOM 842 C LYS A 54 -3.829 -4.236 -0.343 1.00 1.25 C ATOM 843 O LYS A 54 -3.701 -4.999 0.615 1.00 1.42 O ATOM 844 CB LYS A 54 -6.317 -4.355 -0.292 1.00 1.34 C ATOM 845 CG LYS A 54 -6.545 -4.520 1.212 1.00 1.87 C ATOM 846 CD LYS A 54 -7.794 -5.373 1.449 1.00 2.30 C ATOM 847 CE LYS A 54 -7.863 -5.779 2.923 1.00 2.83 C ATOM 848 NZ LYS A 54 -7.232 -7.117 3.100 1.00 3.39 N ATOM 0 H LYS A 54 -5.476 -3.489 -2.602 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.137 -2.612 0.190 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.209 -3.941 -0.762 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.136 -5.327 -0.752 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -5.677 -4.992 1.673 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -6.664 -3.544 1.682 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.687 -4.813 1.173 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -7.766 -6.261 0.817 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -7.351 -5.040 3.539 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.901 -5.808 3.255 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -7.279 -7.393 4.102 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -7.739 -7.819 2.523 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -6.237 -7.074 2.799 1.00 3.39 H new ATOM 862 N LYS A 55 -2.870 -4.063 -1.258 1.00 1.14 N ATOM 863 CA LYS A 55 -1.605 -4.788 -1.158 1.00 1.19 C ATOM 864 C LYS A 55 -0.520 -3.886 -0.579 1.00 1.18 C ATOM 865 O LYS A 55 -0.606 -2.660 -0.652 1.00 1.12 O ATOM 866 CB LYS A 55 -1.165 -5.288 -2.537 1.00 1.15 C ATOM 867 CG LYS A 55 -1.658 -6.722 -2.743 1.00 1.31 C ATOM 868 CD LYS A 55 -0.870 -7.671 -1.835 1.00 1.80 C ATOM 869 CE LYS A 55 -1.784 -8.802 -1.362 1.00 2.02 C ATOM 870 NZ LYS A 55 -0.973 -10.032 -1.134 1.00 2.31 N ATOM 0 H LYS A 55 -2.945 -3.439 -2.061 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.754 -5.642 -0.497 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.566 -4.639 -3.316 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.079 -5.251 -2.619 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.723 -6.787 -2.518 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.534 -7.014 -3.786 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -0.016 -8.081 -2.374 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -0.475 -7.126 -0.978 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -2.293 -8.513 -0.442 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -2.557 -8.995 -2.106 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -1.593 -10.802 -0.812 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -0.507 -10.310 -2.021 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -0.252 -9.843 -0.409 1.00 2.31 H new ATOM 884 N LYS A 56 0.502 -4.508 0.005 1.00 1.29 N ATOM 885 CA LYS A 56 1.598 -3.755 0.602 1.00 1.34 C ATOM 886 C LYS A 56 2.519 -3.188 -0.474 1.00 1.24 C ATOM 887 O LYS A 56 3.026 -2.073 -0.349 1.00 1.23 O ATOM 888 CB LYS A 56 2.412 -4.639 1.556 1.00 1.51 C ATOM 889 CG LYS A 56 2.998 -5.838 0.802 1.00 2.15 C ATOM 890 CD LYS A 56 3.831 -6.687 1.764 1.00 2.42 C ATOM 891 CE LYS A 56 5.134 -5.957 2.094 1.00 3.16 C ATOM 892 NZ LYS A 56 5.952 -6.795 3.017 1.00 3.69 N ATOM 0 H LYS A 56 0.592 -5.521 0.076 1.00 1.29 H new ATOM 0 HA LYS A 56 1.161 -2.931 1.166 1.00 1.34 H new ATOM 0 HB2 LYS A 56 3.216 -4.056 2.006 1.00 1.51 H new ATOM 0 HB3 LYS A 56 1.777 -4.988 2.370 1.00 1.51 H new ATOM 0 HG2 LYS A 56 2.196 -6.438 0.372 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.618 -5.493 -0.026 1.00 2.15 H new ATOM 0 HD2 LYS A 56 3.268 -6.878 2.677 1.00 2.42 H new ATOM 0 HD3 LYS A 56 4.049 -7.656 1.315 1.00 2.42 H new ATOM 0 HE2 LYS A 56 5.691 -5.754 1.180 1.00 3.16 H new ATOM 0 HE3 LYS A 56 4.917 -4.994 2.556 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 6.838 -6.300 3.242 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 5.419 -6.967 3.893 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 6.170 -7.704 2.560 1.00 3.69 H new ATOM 906 N TRP A 57 2.733 -3.963 -1.533 1.00 1.22 N ATOM 907 CA TRP A 57 3.599 -3.515 -2.616 1.00 1.16 C ATOM 908 C TRP A 57 2.854 -2.541 -3.527 1.00 1.02 C ATOM 909 O TRP A 57 3.457 -1.652 -4.129 1.00 0.98 O ATOM 910 CB TRP A 57 4.129 -4.702 -3.434 1.00 1.22 C ATOM 911 CG TRP A 57 3.000 -5.460 -4.064 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.312 -6.464 -3.473 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.432 -5.302 -5.397 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.356 -6.930 -4.358 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.391 -6.246 -5.557 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.716 -4.439 -6.470 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.657 -6.331 -6.741 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.980 -4.523 -7.664 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.952 -5.467 -7.798 1.00 1.20 C ATOM 0 H TRP A 57 2.326 -4.889 -1.663 1.00 1.22 H new ATOM 0 HA TRP A 57 4.451 -3.003 -2.170 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.808 -4.342 -4.207 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.704 -5.366 -2.789 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.481 -6.840 -2.475 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.705 -7.687 -4.150 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.505 -3.707 -6.376 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.134 -7.060 -6.839 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.207 -3.857 -8.483 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.389 -5.526 -8.718 1.00 1.20 H new ATOM 930 N VAL A 58 1.536 -2.705 -3.611 1.00 0.97 N ATOM 931 CA VAL A 58 0.726 -1.818 -4.438 1.00 0.87 C ATOM 932 C VAL A 58 0.590 -0.466 -3.749 1.00 0.89 C ATOM 933 O VAL A 58 0.672 0.583 -4.385 1.00 0.88 O ATOM 934 CB VAL A 58 -0.670 -2.411 -4.675 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.495 -1.463 -5.554 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.535 -3.764 -5.377 1.00 0.93 C ATOM 0 H VAL A 58 1.013 -3.433 -3.124 1.00 0.97 H new ATOM 0 HA VAL A 58 1.220 -1.699 -5.402 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.172 -2.542 -3.716 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.485 -1.889 -5.719 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.593 -0.498 -5.056 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.994 -1.327 -6.512 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.525 -4.187 -5.546 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.030 -3.629 -6.333 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.047 -4.442 -4.752 1.00 0.93 H new ATOM 946 N GLN A 59 0.383 -0.504 -2.437 1.00 0.99 N ATOM 947 CA GLN A 59 0.240 0.726 -1.668 1.00 1.08 C ATOM 948 C GLN A 59 1.530 1.529 -1.740 1.00 1.13 C ATOM 949 O GLN A 59 1.518 2.735 -1.988 1.00 1.21 O ATOM 950 CB GLN A 59 -0.083 0.417 -0.205 1.00 1.22 C ATOM 951 CG GLN A 59 -0.762 1.630 0.434 1.00 1.67 C ATOM 952 CD GLN A 59 -0.866 1.420 1.941 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.494 0.466 2.398 1.00 2.67 O ATOM 954 NE2 GLN A 59 -0.279 2.262 2.746 1.00 2.31 N ATOM 0 H GLN A 59 0.311 -1.362 -1.890 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.580 1.304 -2.094 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.735 -0.454 -0.141 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.831 0.171 0.336 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -0.191 2.534 0.221 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.755 1.772 0.007 1.00 1.67 H new ATOM 0 HE21 GLN A 59 0.241 3.053 2.366 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -0.340 2.130 3.756 1.00 2.31 H new ATOM 963 N ASP A 60 2.645 0.839 -1.540 1.00 1.13 N ATOM 964 CA ASP A 60 3.944 1.488 -1.605 1.00 1.20 C ATOM 965 C ASP A 60 4.220 1.922 -3.039 1.00 1.12 C ATOM 966 O ASP A 60 4.817 2.970 -3.286 1.00 1.20 O ATOM 967 CB ASP A 60 5.049 0.534 -1.140 1.00 1.26 C ATOM 968 CG ASP A 60 6.106 1.312 -0.363 1.00 1.41 C ATOM 969 OD1 ASP A 60 5.927 1.484 0.832 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.080 1.724 -0.973 1.00 1.75 O ATOM 0 H ASP A 60 2.675 -0.159 -1.334 1.00 1.13 H new ATOM 0 HA ASP A 60 3.934 2.357 -0.948 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.626 -0.250 -0.512 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.504 0.042 -2.000 1.00 1.26 H new ATOM 975 N SER A 61 3.763 1.100 -3.981 1.00 1.01 N ATOM 976 CA SER A 61 3.946 1.398 -5.394 1.00 0.96 C ATOM 977 C SER A 61 3.171 2.655 -5.767 1.00 0.98 C ATOM 978 O SER A 61 3.714 3.583 -6.367 1.00 1.05 O ATOM 979 CB SER A 61 3.457 0.234 -6.256 1.00 0.90 C ATOM 980 OG SER A 61 4.515 -0.701 -6.425 1.00 0.96 O ATOM 0 H SER A 61 3.267 0.229 -3.791 1.00 1.01 H new ATOM 0 HA SER A 61 5.009 1.555 -5.574 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.601 -0.249 -5.784 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.121 0.600 -7.226 1.00 0.90 H new ATOM 0 HG SER A 61 4.515 -1.334 -5.677 1.00 0.96 H new ATOM 986 N MET A 62 1.894 2.678 -5.396 1.00 0.97 N ATOM 987 CA MET A 62 1.049 3.831 -5.689 1.00 1.03 C ATOM 988 C MET A 62 1.581 5.065 -4.973 1.00 1.17 C ATOM 989 O MET A 62 1.683 6.144 -5.556 1.00 1.25 O ATOM 990 CB MET A 62 -0.391 3.571 -5.243 1.00 1.03 C ATOM 991 CG MET A 62 -1.333 4.531 -5.972 1.00 1.58 C ATOM 992 SD MET A 62 -2.768 4.883 -4.928 1.00 1.92 S ATOM 993 CE MET A 62 -3.731 3.416 -5.363 1.00 1.85 C ATOM 0 H MET A 62 1.426 1.921 -4.898 1.00 0.97 H new ATOM 0 HA MET A 62 1.063 3.998 -6.766 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.669 2.539 -5.458 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.479 3.707 -4.165 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.810 5.457 -6.213 1.00 1.58 H new ATOM 0 HG3 MET A 62 -1.656 4.092 -6.916 1.00 1.58 H new ATOM 0 HE1 MET A 62 -4.692 3.446 -4.849 1.00 1.85 H new ATOM 0 HE2 MET A 62 -3.896 3.395 -6.440 1.00 1.85 H new ATOM 0 HE3 MET A 62 -3.186 2.521 -5.062 1.00 1.85 H new ATOM 1003 N LYS A 63 1.931 4.891 -3.702 1.00 1.24 N ATOM 1004 CA LYS A 63 2.467 5.994 -2.915 1.00 1.40 C ATOM 1005 C LYS A 63 3.802 6.442 -3.500 1.00 1.44 C ATOM 1006 O LYS A 63 4.139 7.625 -3.489 1.00 1.58 O ATOM 1007 CB LYS A 63 2.675 5.567 -1.460 1.00 1.47 C ATOM 1008 CG LYS A 63 2.758 6.809 -0.570 1.00 1.72 C ATOM 1009 CD LYS A 63 3.508 6.464 0.718 1.00 1.92 C ATOM 1010 CE LYS A 63 3.467 7.662 1.670 1.00 2.24 C ATOM 1011 NZ LYS A 63 2.204 7.626 2.459 1.00 2.73 N ATOM 0 H LYS A 63 1.854 4.006 -3.200 1.00 1.24 H new ATOM 0 HA LYS A 63 1.753 6.817 -2.945 1.00 1.40 H new ATOM 0 HB2 LYS A 63 1.853 4.929 -1.136 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.589 4.980 -1.369 1.00 1.47 H new ATOM 0 HG2 LYS A 63 3.270 7.614 -1.097 1.00 1.72 H new ATOM 0 HG3 LYS A 63 1.756 7.169 -0.335 1.00 1.72 H new ATOM 0 HD2 LYS A 63 3.056 5.593 1.193 1.00 1.92 H new ATOM 0 HD3 LYS A 63 4.541 6.202 0.491 1.00 1.92 H new ATOM 0 HE2 LYS A 63 4.327 7.638 2.339 1.00 2.24 H new ATOM 0 HE3 LYS A 63 3.529 8.592 1.105 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 2.176 8.440 3.106 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 1.390 7.669 1.813 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 2.164 6.745 3.009 1.00 2.73 H new ATOM 1025 N TYR A 64 4.549 5.472 -4.020 1.00 1.34 N ATOM 1026 CA TYR A 64 5.846 5.754 -4.622 1.00 1.39 C ATOM 1027 C TYR A 64 5.671 6.663 -5.836 1.00 1.43 C ATOM 1028 O TYR A 64 6.296 7.716 -5.935 1.00 1.56 O ATOM 1029 CB TYR A 64 6.521 4.434 -5.040 1.00 1.30 C ATOM 1030 CG TYR A 64 7.814 4.698 -5.783 1.00 1.35 C ATOM 1031 CD1 TYR A 64 8.836 5.441 -5.182 1.00 1.54 C ATOM 1032 CD2 TYR A 64 7.983 4.196 -7.079 1.00 1.43 C ATOM 1033 CE1 TYR A 64 10.028 5.681 -5.877 1.00 1.59 C ATOM 1034 CE2 TYR A 64 9.171 4.436 -7.775 1.00 1.50 C ATOM 1035 CZ TYR A 64 10.195 5.179 -7.175 1.00 1.48 C ATOM 1036 OH TYR A 64 11.369 5.417 -7.860 1.00 1.57 O ATOM 0 H TYR A 64 4.279 4.489 -4.036 1.00 1.34 H new ATOM 0 HA TYR A 64 6.478 6.262 -3.893 1.00 1.39 H new ATOM 0 HB2 TYR A 64 6.722 3.828 -4.156 1.00 1.30 H new ATOM 0 HB3 TYR A 64 5.844 3.860 -5.673 1.00 1.30 H new ATOM 0 HD1 TYR A 64 8.706 5.829 -4.183 1.00 1.54 H new ATOM 0 HD2 TYR A 64 7.194 3.622 -7.542 1.00 1.43 H new ATOM 0 HE1 TYR A 64 10.818 6.253 -5.413 1.00 1.59 H new ATOM 0 HE2 TYR A 64 9.299 4.049 -8.775 1.00 1.50 H new ATOM 0 HH TYR A 64 11.322 4.999 -8.745 1.00 1.57 H new ATOM 1046 N LEU A 65 4.814 6.242 -6.756 1.00 1.34 N ATOM 1047 CA LEU A 65 4.567 7.027 -7.957 1.00 1.41 C ATOM 1048 C LEU A 65 3.911 8.347 -7.590 1.00 1.53 C ATOM 1049 O LEU A 65 4.234 9.399 -8.140 1.00 1.67 O ATOM 1050 CB LEU A 65 3.662 6.260 -8.918 1.00 1.32 C ATOM 1051 CG LEU A 65 4.480 5.177 -9.614 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.554 4.289 -10.441 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.510 5.835 -10.531 1.00 1.41 C ATOM 0 H LEU A 65 4.284 5.372 -6.696 1.00 1.34 H new ATOM 0 HA LEU A 65 5.522 7.220 -8.445 1.00 1.41 H new ATOM 0 HB2 LEU A 65 2.830 5.812 -8.375 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.233 6.940 -9.655 1.00 1.32 H new ATOM 0 HG LEU A 65 4.990 4.568 -8.868 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.140 3.516 -10.938 1.00 1.21 H new ATOM 0 HD12 LEU A 65 2.817 3.822 -9.787 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.043 4.894 -11.190 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.097 5.064 -11.031 1.00 1.41 H new ATOM 0 HD22 LEU A 65 4.998 6.442 -11.277 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.171 6.469 -9.940 1.00 1.41 H new ATOM 1065 N ASP A 66 2.985 8.272 -6.644 1.00 1.50 N ATOM 1066 CA ASP A 66 2.274 9.463 -6.186 1.00 1.63 C ATOM 1067 C ASP A 66 3.255 10.475 -5.597 1.00 1.79 C ATOM 1068 O ASP A 66 3.043 11.684 -5.679 1.00 1.95 O ATOM 1069 CB ASP A 66 1.240 9.094 -5.120 1.00 1.59 C ATOM 1070 CG ASP A 66 -0.086 8.759 -5.793 1.00 1.51 C ATOM 1071 OD1 ASP A 66 -0.624 9.626 -6.462 1.00 1.88 O ATOM 1072 OD2 ASP A 66 -0.546 7.640 -5.628 1.00 1.79 O ATOM 0 H ASP A 66 2.708 7.407 -6.180 1.00 1.50 H new ATOM 0 HA ASP A 66 1.768 9.903 -7.045 1.00 1.63 H new ATOM 0 HB2 ASP A 66 1.590 8.242 -4.538 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.108 9.922 -4.424 1.00 1.59 H new ATOM 1077 N GLN A 67 4.332 9.966 -4.999 1.00 1.77 N ATOM 1078 CA GLN A 67 5.337 10.834 -4.399 1.00 1.93 C ATOM 1079 C GLN A 67 6.406 11.201 -5.423 1.00 1.94 C ATOM 1080 O GLN A 67 6.920 12.320 -5.435 1.00 1.94 O ATOM 1081 CB GLN A 67 6.002 10.143 -3.208 1.00 1.99 C ATOM 1082 CG GLN A 67 6.651 11.195 -2.305 1.00 2.39 C ATOM 1083 CD GLN A 67 7.397 10.501 -1.171 1.00 2.65 C ATOM 1084 OE1 GLN A 67 7.050 9.387 -0.779 1.00 3.11 O ATOM 1085 NE2 GLN A 67 8.415 11.100 -0.614 1.00 3.00 N ATOM 0 H GLN A 67 4.527 8.968 -4.919 1.00 1.77 H new ATOM 0 HA GLN A 67 4.836 11.740 -4.057 1.00 1.93 H new ATOM 0 HB2 GLN A 67 5.263 9.572 -2.646 1.00 1.99 H new ATOM 0 HB3 GLN A 67 6.753 9.435 -3.558 1.00 1.99 H new ATOM 0 HG2 GLN A 67 7.339 11.812 -2.883 1.00 2.39 H new ATOM 0 HG3 GLN A 67 5.890 11.861 -1.900 1.00 2.39 H new ATOM 0 HE21 GLN A 67 8.703 12.023 -0.938 1.00 3.00 H new ATOM 0 HE22 GLN A 67 8.922 10.645 0.145 1.00 3.00 H new