USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=10 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 26 TYR OH : rot -5:sc= -1.9 USER MOD Set 1.2: A 62 MET CE :methyl -151:sc= -2 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) 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=-0.44) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0404 USER MOD Single : A 30 THR OG1 : rot -67:sc= 1.14 USER MOD Single : A 31 SER OG : rot -114:sc= 0.0686 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 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 153:sc= -0.0776 (180deg=-0.382) 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= 0.248 K(o=0.25,f=-0.71) USER MOD Single : A 61 SER OG : rot 86:sc= 0.71 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= -1.64 K(o=-1.6,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.488 -4.612 -14.980 1.00 1.73 N ATOM 114 CA CYS A 10 -8.432 -5.338 -14.276 1.00 1.73 C ATOM 115 C CYS A 10 -9.019 -6.093 -13.084 1.00 1.76 C ATOM 116 O CYS A 10 -8.881 -5.674 -11.934 1.00 2.04 O ATOM 117 CB CYS A 10 -7.342 -4.375 -13.782 1.00 1.70 C ATOM 118 SG CYS A 10 -5.986 -4.309 -14.982 1.00 2.06 S ATOM 0 HA CYS A 10 -7.986 -6.046 -14.974 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.762 -3.379 -13.640 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -6.966 -4.704 -12.813 1.00 1.70 H new ATOM 123 N PHE A 11 -9.676 -7.212 -13.376 1.00 1.84 N ATOM 124 CA PHE A 11 -10.282 -8.024 -12.325 1.00 1.87 C ATOM 125 C PHE A 11 -9.235 -8.925 -11.681 1.00 1.89 C ATOM 126 O PHE A 11 -9.280 -9.198 -10.482 1.00 2.03 O ATOM 127 CB PHE A 11 -11.401 -8.896 -12.901 1.00 2.02 C ATOM 128 CG PHE A 11 -12.620 -8.045 -13.164 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.571 -7.853 -12.155 1.00 2.39 C ATOM 130 CD2 PHE A 11 -12.801 -7.449 -14.419 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.702 -7.065 -12.400 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.932 -6.662 -14.663 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.883 -6.470 -13.654 1.00 2.16 C ATOM 0 H PHE A 11 -9.802 -7.574 -14.321 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.696 -7.350 -11.574 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -11.069 -9.369 -13.825 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.647 -9.697 -12.204 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.432 -8.313 -11.188 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -12.068 -7.597 -15.198 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -15.435 -6.916 -11.621 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.071 -6.202 -15.630 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.756 -5.863 -13.843 1.00 2.16 H new ATOM 143 N ASN A 12 -8.290 -9.385 -12.497 1.00 1.97 N ATOM 144 CA ASN A 12 -7.229 -10.258 -12.003 1.00 2.02 C ATOM 145 C ASN A 12 -6.086 -9.432 -11.422 1.00 1.88 C ATOM 146 O ASN A 12 -5.084 -9.176 -12.090 1.00 1.90 O ATOM 147 CB ASN A 12 -6.690 -11.136 -13.135 1.00 2.19 C ATOM 148 CG ASN A 12 -7.494 -12.430 -13.205 1.00 2.61 C ATOM 149 OD1 ASN A 12 -6.966 -13.511 -12.947 1.00 3.12 O ATOM 150 ND2 ASN A 12 -8.754 -12.383 -13.542 1.00 3.11 N ATOM 0 H ASN A 12 -8.237 -9.171 -13.493 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.649 -10.892 -11.222 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -6.755 -10.604 -14.084 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.637 -11.359 -12.966 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -9.301 -13.242 -13.591 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -9.192 -11.487 -13.756 1.00 3.11 H new ATOM 157 N LEU A 13 -6.246 -9.021 -10.168 1.00 1.77 N ATOM 158 CA LEU A 13 -5.218 -8.225 -9.499 1.00 1.64 C ATOM 159 C LEU A 13 -3.918 -9.015 -9.400 1.00 1.72 C ATOM 160 O LEU A 13 -3.924 -10.219 -9.144 1.00 1.94 O ATOM 161 CB LEU A 13 -5.674 -7.837 -8.093 1.00 1.56 C ATOM 162 CG LEU A 13 -6.968 -7.028 -8.185 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.732 -7.141 -6.867 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.632 -5.560 -8.455 1.00 1.39 C ATOM 0 H LEU A 13 -7.068 -9.222 -9.598 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.052 -7.323 -10.088 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.833 -8.731 -7.490 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.900 -7.251 -7.596 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.583 -7.416 -8.997 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.655 -6.565 -6.931 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.970 -8.187 -6.673 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.117 -6.752 -6.055 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.554 -4.982 -8.521 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.018 -5.172 -7.643 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.085 -5.479 -9.394 1.00 1.39 H new ATOM 176 N ALA A 14 -2.801 -8.323 -9.609 1.00 1.59 N ATOM 177 CA ALA A 14 -1.494 -8.969 -9.544 1.00 1.66 C ATOM 178 C ALA A 14 -1.245 -9.532 -8.149 1.00 1.65 C ATOM 179 O ALA A 14 -1.586 -8.911 -7.142 1.00 1.57 O ATOM 180 CB ALA A 14 -0.386 -7.969 -9.883 1.00 1.59 C ATOM 0 H ALA A 14 -2.774 -7.326 -9.823 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.485 -9.782 -10.270 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.582 -8.467 -9.830 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.540 -7.582 -10.890 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.410 -7.144 -9.170 1.00 1.59 H new ATOM 186 N ASN A 15 -0.645 -10.718 -8.100 1.00 1.79 N ATOM 187 CA ASN A 15 -0.349 -11.358 -6.823 1.00 1.82 C ATOM 188 C ASN A 15 1.124 -11.183 -6.476 1.00 1.80 C ATOM 189 O ASN A 15 1.485 -10.972 -5.317 1.00 1.76 O ATOM 190 CB ASN A 15 -0.676 -12.852 -6.881 1.00 2.04 C ATOM 191 CG ASN A 15 -0.960 -13.366 -5.475 1.00 2.36 C ATOM 192 OD1 ASN A 15 -0.047 -13.791 -4.766 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.184 -13.354 -5.024 1.00 2.78 N ATOM 0 H ASN A 15 -0.357 -11.250 -8.921 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.964 -10.886 -6.057 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -1.541 -13.021 -7.523 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.158 -13.401 -7.319 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -2.385 -13.697 -4.084 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -2.940 -13.002 -5.611 1.00 2.78 H new ATOM 200 N ARG A 16 1.970 -11.267 -7.497 1.00 1.88 N ATOM 201 CA ARG A 16 3.407 -11.111 -7.298 1.00 1.89 C ATOM 202 C ARG A 16 3.759 -9.629 -7.192 1.00 1.70 C ATOM 203 O ARG A 16 3.322 -8.812 -8.003 1.00 1.66 O ATOM 204 CB ARG A 16 4.184 -11.740 -8.467 1.00 2.03 C ATOM 205 CG ARG A 16 4.922 -12.994 -7.988 1.00 2.27 C ATOM 206 CD ARG A 16 6.302 -12.601 -7.457 1.00 2.52 C ATOM 207 NE ARG A 16 7.104 -13.792 -7.168 1.00 3.05 N ATOM 208 CZ ARG A 16 7.605 -14.568 -8.140 1.00 3.51 C ATOM 209 NH1 ARG A 16 7.396 -14.293 -9.406 1.00 3.65 N ATOM 210 NH2 ARG A 16 8.314 -15.615 -7.821 1.00 4.27 N ATOM 0 H ARG A 16 1.690 -11.441 -8.462 1.00 1.88 H new ATOM 0 HA ARG A 16 3.685 -11.619 -6.375 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.498 -11.997 -9.274 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.896 -11.020 -8.871 1.00 2.03 H new ATOM 0 HG2 ARG A 16 4.348 -13.491 -7.206 1.00 2.27 H new ATOM 0 HG3 ARG A 16 5.025 -13.704 -8.808 1.00 2.27 H new ATOM 0 HD2 ARG A 16 6.816 -11.980 -8.190 1.00 2.52 H new ATOM 0 HD3 ARG A 16 6.192 -12.002 -6.553 1.00 2.52 H new ATOM 0 HE ARG A 16 7.287 -14.039 -6.196 1.00 3.05 H new ATOM 0 HH11 ARG A 16 6.843 -13.476 -9.666 1.00 3.65 H new ATOM 0 HH12 ARG A 16 7.786 -14.896 -10.130 1.00 3.65 H new ATOM 0 HH21 ARG A 16 8.483 -15.837 -6.840 1.00 4.27 H new ATOM 0 HH22 ARG A 16 8.700 -16.212 -8.553 1.00 4.27 H new ATOM 224 N LYS A 17 4.552 -9.292 -6.179 1.00 1.67 N ATOM 225 CA LYS A 17 4.955 -7.905 -5.971 1.00 1.53 C ATOM 226 C LYS A 17 5.755 -7.395 -7.165 1.00 1.51 C ATOM 227 O LYS A 17 6.645 -8.075 -7.674 1.00 1.61 O ATOM 228 CB LYS A 17 5.808 -7.778 -4.706 1.00 1.59 C ATOM 229 CG LYS A 17 5.030 -8.322 -3.506 1.00 1.98 C ATOM 230 CD LYS A 17 6.012 -8.845 -2.456 1.00 2.07 C ATOM 231 CE LYS A 17 5.359 -9.983 -1.667 1.00 2.71 C ATOM 232 NZ LYS A 17 6.141 -10.236 -0.424 1.00 3.18 N ATOM 0 H LYS A 17 4.925 -9.952 -5.496 1.00 1.67 H new ATOM 0 HA LYS A 17 4.051 -7.307 -5.860 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.741 -8.329 -4.827 1.00 1.59 H new ATOM 0 HB3 LYS A 17 6.073 -6.734 -4.537 1.00 1.59 H new ATOM 0 HG2 LYS A 17 4.406 -7.537 -3.077 1.00 1.98 H new ATOM 0 HG3 LYS A 17 4.362 -9.122 -3.825 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.923 -9.199 -2.939 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.302 -8.040 -1.781 1.00 2.07 H new ATOM 0 HE2 LYS A 17 4.331 -9.723 -1.416 1.00 2.71 H new ATOM 0 HE3 LYS A 17 5.320 -10.887 -2.275 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 5.699 -11.009 0.113 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.115 -10.502 -0.675 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 6.156 -9.374 0.158 1.00 3.18 H new ATOM 246 N ILE A 18 5.423 -6.184 -7.604 1.00 1.40 N ATOM 247 CA ILE A 18 6.110 -5.577 -8.741 1.00 1.41 C ATOM 248 C ILE A 18 7.323 -4.776 -8.250 1.00 1.34 C ATOM 249 O ILE A 18 7.240 -4.099 -7.225 1.00 1.25 O ATOM 250 CB ILE A 18 5.154 -4.640 -9.489 1.00 1.35 C ATOM 251 CG1 ILE A 18 3.889 -5.410 -9.877 1.00 1.44 C ATOM 252 CG2 ILE A 18 5.829 -4.106 -10.754 1.00 1.42 C ATOM 253 CD1 ILE A 18 2.862 -4.442 -10.465 1.00 1.39 C ATOM 0 H ILE A 18 4.689 -5.607 -7.194 1.00 1.40 H new ATOM 0 HA ILE A 18 6.444 -6.367 -9.414 1.00 1.41 H new ATOM 0 HB ILE A 18 4.893 -3.803 -8.841 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.131 -6.185 -10.604 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.473 -5.911 -9.003 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.143 -3.441 -11.279 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.730 -3.556 -10.481 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.096 -4.940 -11.404 1.00 1.42 H new ATOM 0 HD11 ILE A 18 1.961 -4.991 -10.741 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.612 -3.683 -9.724 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.280 -3.961 -11.350 1.00 1.39 H new ATOM 265 N PRO A 19 8.467 -4.831 -8.960 1.00 1.42 N ATOM 266 CA PRO A 19 9.667 -4.086 -8.538 1.00 1.41 C ATOM 267 C PRO A 19 9.576 -2.595 -8.843 1.00 1.34 C ATOM 268 O PRO A 19 8.831 -2.165 -9.723 1.00 1.33 O ATOM 269 CB PRO A 19 10.775 -4.749 -9.343 1.00 1.55 C ATOM 270 CG PRO A 19 10.119 -5.396 -10.554 1.00 1.63 C ATOM 271 CD PRO A 19 8.644 -5.617 -10.206 1.00 1.56 C ATOM 0 HA PRO A 19 9.822 -4.125 -7.460 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.518 -4.015 -9.653 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.295 -5.495 -8.742 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.216 -4.757 -11.431 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.604 -6.342 -10.794 1.00 1.63 H new ATOM 0 HD2 PRO A 19 7.986 -5.265 -11.001 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.421 -6.673 -10.051 1.00 1.56 H new ATOM 279 N LEU A 20 10.339 -1.817 -8.086 1.00 1.32 N ATOM 280 CA LEU A 20 10.343 -0.366 -8.252 1.00 1.31 C ATOM 281 C LEU A 20 11.229 0.055 -9.419 1.00 1.40 C ATOM 282 O LEU A 20 10.856 0.912 -10.222 1.00 1.43 O ATOM 283 CB LEU A 20 10.843 0.311 -6.973 1.00 1.31 C ATOM 284 CG LEU A 20 10.038 -0.195 -5.772 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.616 0.396 -4.485 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.573 0.231 -5.919 1.00 1.19 C ATOM 0 H LEU A 20 10.960 -2.162 -7.354 1.00 1.32 H new ATOM 0 HA LEU A 20 9.319 -0.055 -8.460 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.902 0.099 -6.828 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.743 1.393 -7.060 1.00 1.31 H new ATOM 0 HG LEU A 20 10.095 -1.283 -5.730 1.00 1.26 H new ATOM 0 HD11 LEU A 20 10.043 0.036 -3.630 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.657 0.090 -4.379 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.560 1.484 -4.527 1.00 1.32 H new ATOM 0 HD21 LEU A 20 8.002 -0.130 -5.064 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.513 1.318 -5.963 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.161 -0.192 -6.835 1.00 1.19 H new ATOM 298 N GLN A 21 12.410 -0.546 -9.498 1.00 1.48 N ATOM 299 CA GLN A 21 13.355 -0.218 -10.566 1.00 1.59 C ATOM 300 C GLN A 21 12.739 -0.462 -11.942 1.00 1.61 C ATOM 301 O GLN A 21 13.095 0.195 -12.920 1.00 1.69 O ATOM 302 CB GLN A 21 14.626 -1.059 -10.434 1.00 1.68 C ATOM 303 CG GLN A 21 15.690 -0.530 -11.397 1.00 1.78 C ATOM 304 CD GLN A 21 16.936 -1.404 -11.311 1.00 1.91 C ATOM 305 OE1 GLN A 21 16.840 -2.631 -11.295 1.00 2.31 O ATOM 306 NE2 GLN A 21 18.111 -0.840 -11.255 1.00 2.28 N ATOM 0 H GLN A 21 12.737 -1.257 -8.844 1.00 1.48 H new ATOM 0 HA GLN A 21 13.602 0.839 -10.470 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.996 -1.020 -9.409 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.408 -2.104 -10.655 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.304 -0.528 -12.416 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.939 0.502 -11.149 1.00 1.78 H new ATOM 0 HE21 GLN A 21 18.190 0.177 -11.268 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.951 -1.416 -11.198 1.00 2.28 H new ATOM 315 N ARG A 22 11.815 -1.414 -12.007 1.00 1.58 N ATOM 316 CA ARG A 22 11.158 -1.737 -13.270 1.00 1.64 C ATOM 317 C ARG A 22 9.890 -0.899 -13.475 1.00 1.57 C ATOM 318 O ARG A 22 9.334 -0.864 -14.572 1.00 1.65 O ATOM 319 CB ARG A 22 10.783 -3.218 -13.300 1.00 1.67 C ATOM 320 CG ARG A 22 10.793 -3.722 -14.744 1.00 1.81 C ATOM 321 CD ARG A 22 10.672 -5.247 -14.754 1.00 2.19 C ATOM 322 NE ARG A 22 11.993 -5.870 -14.636 1.00 2.69 N ATOM 323 CZ ARG A 22 12.917 -5.772 -15.603 1.00 3.31 C ATOM 324 NH1 ARG A 22 12.676 -5.106 -16.708 1.00 3.61 N ATOM 325 NH2 ARG A 22 14.076 -6.348 -15.442 1.00 4.07 N ATOM 0 H ARG A 22 11.506 -1.971 -11.210 1.00 1.58 H new ATOM 0 HA ARG A 22 11.860 -1.510 -14.073 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.487 -3.794 -12.699 1.00 1.67 H new ATOM 0 HB3 ARG A 22 9.796 -3.362 -12.861 1.00 1.67 H new ATOM 0 HG2 ARG A 22 9.968 -3.278 -15.301 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.714 -3.417 -15.240 1.00 1.81 H new ATOM 0 HD2 ARG A 22 10.036 -5.572 -13.931 1.00 2.19 H new ATOM 0 HD3 ARG A 22 10.191 -5.573 -15.676 1.00 2.19 H new ATOM 0 HE ARG A 22 12.217 -6.395 -13.791 1.00 2.69 H new ATOM 0 HH11 ARG A 22 11.773 -4.651 -16.843 1.00 3.61 H new ATOM 0 HH12 ARG A 22 13.392 -5.043 -17.432 1.00 3.61 H new ATOM 0 HH21 ARG A 22 14.273 -6.867 -14.586 1.00 4.07 H new ATOM 0 HH22 ARG A 22 14.785 -6.279 -16.172 1.00 4.07 H new ATOM 339 N LEU A 23 9.431 -0.231 -12.415 1.00 1.46 N ATOM 340 CA LEU A 23 8.224 0.589 -12.508 1.00 1.41 C ATOM 341 C LEU A 23 8.501 1.892 -13.253 1.00 1.51 C ATOM 342 O LEU A 23 9.596 2.451 -13.181 1.00 1.58 O ATOM 343 CB LEU A 23 7.693 0.922 -11.107 1.00 1.30 C ATOM 344 CG LEU A 23 6.521 0.001 -10.762 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.160 0.162 -9.279 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.314 0.373 -11.628 1.00 1.22 C ATOM 0 H LEU A 23 9.870 -0.241 -11.495 1.00 1.46 H new ATOM 0 HA LEU A 23 7.479 0.014 -13.058 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.488 0.805 -10.370 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.372 1.963 -11.068 1.00 1.30 H new ATOM 0 HG LEU A 23 6.802 -1.035 -10.953 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.325 -0.495 -9.034 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.021 -0.101 -8.664 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.877 1.196 -9.084 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.477 -0.281 -11.385 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.033 1.408 -11.435 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.572 0.257 -12.681 1.00 1.22 H new ATOM 358 N GLU A 24 7.481 2.367 -13.961 1.00 1.55 N ATOM 359 CA GLU A 24 7.595 3.611 -14.717 1.00 1.66 C ATOM 360 C GLU A 24 6.550 4.619 -14.235 1.00 1.63 C ATOM 361 O GLU A 24 6.834 5.807 -14.092 1.00 1.71 O ATOM 362 CB GLU A 24 7.390 3.354 -16.211 1.00 1.79 C ATOM 363 CG GLU A 24 7.805 4.595 -17.004 1.00 2.10 C ATOM 364 CD GLU A 24 6.607 5.526 -17.157 1.00 2.48 C ATOM 365 OE1 GLU A 24 5.739 5.216 -17.957 1.00 2.89 O ATOM 366 OE2 GLU A 24 6.576 6.535 -16.473 1.00 3.03 O ATOM 0 H GLU A 24 6.570 1.913 -14.028 1.00 1.55 H new ATOM 0 HA GLU A 24 8.595 4.014 -14.556 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.980 2.493 -16.527 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.345 3.115 -16.410 1.00 1.79 H new ATOM 0 HG2 GLU A 24 8.617 5.111 -16.492 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.180 4.304 -17.985 1.00 2.10 H new ATOM 373 N SER A 25 5.338 4.124 -13.986 1.00 1.54 N ATOM 374 CA SER A 25 4.249 4.981 -13.518 1.00 1.52 C ATOM 375 C SER A 25 2.987 4.149 -13.303 1.00 1.41 C ATOM 376 O SER A 25 2.852 3.055 -13.849 1.00 1.40 O ATOM 377 CB SER A 25 3.953 6.081 -14.538 1.00 1.67 C ATOM 378 OG SER A 25 2.973 6.963 -14.005 1.00 2.07 O ATOM 0 H SER A 25 5.086 3.142 -14.099 1.00 1.54 H new ATOM 0 HA SER A 25 4.555 5.438 -12.577 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.865 6.631 -14.773 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.596 5.643 -15.470 1.00 1.67 H new ATOM 0 HG SER A 25 2.782 7.671 -14.655 1.00 2.07 H new ATOM 384 N TYR A 26 2.063 4.674 -12.499 1.00 1.39 N ATOM 385 CA TYR A 26 0.819 3.956 -12.225 1.00 1.30 C ATOM 386 C TYR A 26 -0.395 4.786 -12.659 1.00 1.36 C ATOM 387 O TYR A 26 -0.291 5.990 -12.895 1.00 1.44 O ATOM 388 CB TYR A 26 0.731 3.577 -10.727 1.00 1.15 C ATOM 389 CG TYR A 26 0.268 4.744 -9.870 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.187 5.707 -9.437 1.00 1.74 C ATOM 391 CD2 TYR A 26 -1.081 4.851 -9.506 1.00 1.57 C ATOM 392 CE1 TYR A 26 0.760 6.775 -8.640 1.00 1.73 C ATOM 393 CE2 TYR A 26 -1.508 5.921 -8.710 1.00 1.62 C ATOM 394 CZ TYR A 26 -0.588 6.882 -8.278 1.00 1.19 C ATOM 395 OH TYR A 26 -1.009 7.937 -7.493 1.00 1.28 O ATOM 0 H TYR A 26 2.149 5.577 -12.033 1.00 1.39 H new ATOM 0 HA TYR A 26 0.816 3.034 -12.807 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.042 2.741 -10.604 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.707 3.238 -10.381 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.227 5.626 -9.718 1.00 1.74 H new ATOM 0 HD2 TYR A 26 -1.791 4.109 -9.839 1.00 1.57 H new ATOM 0 HE1 TYR A 26 1.470 7.516 -8.304 1.00 1.73 H new ATOM 0 HE2 TYR A 26 -2.548 6.004 -8.430 1.00 1.62 H new ATOM 0 HH TYR A 26 -0.233 8.467 -7.214 1.00 1.28 H new ATOM 405 N ARG A 27 -1.543 4.122 -12.759 1.00 1.34 N ATOM 406 CA ARG A 27 -2.771 4.799 -13.164 1.00 1.42 C ATOM 407 C ARG A 27 -3.981 4.144 -12.504 1.00 1.32 C ATOM 408 O ARG A 27 -4.367 3.028 -12.851 1.00 1.29 O ATOM 409 CB ARG A 27 -2.939 4.741 -14.683 1.00 1.57 C ATOM 410 CG ARG A 27 -3.687 5.985 -15.164 1.00 1.91 C ATOM 411 CD ARG A 27 -2.721 7.170 -15.226 1.00 2.15 C ATOM 412 NE ARG A 27 -3.458 8.433 -15.312 1.00 2.51 N ATOM 413 CZ ARG A 27 -4.061 8.832 -16.442 1.00 2.96 C ATOM 414 NH1 ARG A 27 -4.014 8.102 -17.531 1.00 3.26 N ATOM 415 NH2 ARG A 27 -4.703 9.966 -16.459 1.00 3.60 N ATOM 0 H ARG A 27 -1.649 3.126 -12.567 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.702 5.840 -12.847 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -1.963 4.682 -15.165 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.488 3.843 -14.964 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -4.121 5.804 -16.148 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -4.512 6.210 -14.488 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -2.085 7.174 -14.341 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -2.065 7.066 -16.090 1.00 2.15 H new ATOM 0 HE ARG A 27 -3.515 9.028 -14.486 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -3.513 7.214 -17.528 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -4.479 8.423 -18.380 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -4.744 10.542 -15.618 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -5.165 10.278 -17.313 1.00 3.60 H new ATOM 429 N ARG A 28 -4.574 4.852 -11.546 1.00 1.31 N ATOM 430 CA ARG A 28 -5.740 4.330 -10.839 1.00 1.25 C ATOM 431 C ARG A 28 -7.000 4.517 -11.678 1.00 1.35 C ATOM 432 O ARG A 28 -7.116 5.469 -12.449 1.00 1.48 O ATOM 433 CB ARG A 28 -5.921 5.045 -9.499 1.00 1.26 C ATOM 434 CG ARG A 28 -7.021 4.352 -8.690 1.00 1.25 C ATOM 435 CD ARG A 28 -7.177 5.049 -7.338 1.00 1.52 C ATOM 436 NE ARG A 28 -5.971 4.877 -6.523 1.00 1.69 N ATOM 437 CZ ARG A 28 -5.878 5.357 -5.275 1.00 2.01 C ATOM 438 NH1 ARG A 28 -6.872 6.011 -4.722 1.00 2.51 N ATOM 439 NH2 ARG A 28 -4.779 5.173 -4.597 1.00 2.49 N ATOM 0 H ARG A 28 -4.271 5.778 -11.244 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.576 3.267 -10.662 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.985 5.035 -8.941 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -6.182 6.090 -9.666 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.963 4.382 -9.237 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.771 3.301 -8.543 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -7.370 6.111 -7.491 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -8.039 4.641 -6.811 1.00 1.52 H new ATOM 0 HE ARG A 28 -5.176 4.375 -6.919 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.736 6.162 -5.243 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -6.781 6.368 -3.771 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -3.999 4.667 -5.017 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -4.699 5.535 -3.647 1.00 2.49 H new ATOM 453 N ILE A 29 -7.942 3.594 -11.515 1.00 1.33 N ATOM 454 CA ILE A 29 -9.195 3.655 -12.258 1.00 1.45 C ATOM 455 C ILE A 29 -10.375 3.758 -11.293 1.00 1.43 C ATOM 456 O ILE A 29 -10.401 3.105 -10.250 1.00 1.36 O ATOM 457 CB ILE A 29 -9.362 2.405 -13.123 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.116 2.214 -13.992 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.586 2.565 -14.024 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.203 0.874 -14.723 1.00 1.70 C ATOM 0 H ILE A 29 -7.863 2.800 -10.880 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.170 4.536 -12.899 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.495 1.536 -12.478 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.034 3.028 -14.712 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.220 2.245 -13.373 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.704 1.673 -14.640 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.475 2.701 -13.409 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.453 3.435 -14.667 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.316 0.739 -15.341 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.264 0.065 -13.995 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.091 0.861 -15.355 1.00 1.70 H new ATOM 472 N THR A 30 -11.349 4.587 -11.655 1.00 1.59 N ATOM 473 CA THR A 30 -12.529 4.770 -10.814 1.00 1.64 C ATOM 474 C THR A 30 -13.677 5.366 -11.627 1.00 1.87 C ATOM 475 O THR A 30 -14.500 6.118 -11.107 1.00 2.31 O ATOM 476 CB THR A 30 -12.211 5.698 -9.639 1.00 1.74 C ATOM 477 OG1 THR A 30 -13.394 5.937 -8.889 1.00 2.30 O ATOM 478 CG2 THR A 30 -11.659 7.025 -10.164 1.00 2.22 C ATOM 0 H THR A 30 -11.347 5.137 -12.514 1.00 1.59 H new ATOM 0 HA THR A 30 -12.825 3.793 -10.432 1.00 1.64 H new ATOM 0 HB THR A 30 -11.465 5.227 -8.999 1.00 1.74 H new ATOM 0 HG1 THR A 30 -14.022 6.463 -9.427 1.00 2.30 H new ATOM 0 HG21 THR A 30 -11.434 7.683 -9.325 1.00 2.22 H new ATOM 0 HG22 THR A 30 -10.749 6.840 -10.735 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.401 7.498 -10.807 1.00 2.22 H new ATOM 486 N SER A 31 -13.721 5.019 -12.910 1.00 2.05 N ATOM 487 CA SER A 31 -14.770 5.523 -13.790 1.00 2.29 C ATOM 488 C SER A 31 -16.136 5.022 -13.329 1.00 2.24 C ATOM 489 O SER A 31 -16.263 4.413 -12.266 1.00 2.70 O ATOM 490 CB SER A 31 -14.530 5.067 -15.229 1.00 3.07 C ATOM 491 OG SER A 31 -15.431 5.746 -16.093 1.00 3.47 O ATOM 0 H SER A 31 -13.049 4.397 -13.360 1.00 2.05 H new ATOM 0 HA SER A 31 -14.749 6.612 -13.749 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.501 5.275 -15.522 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.673 3.989 -15.310 1.00 3.07 H new ATOM 0 HG SER A 31 -16.056 5.101 -16.486 1.00 3.47 H new ATOM 497 N GLY A 32 -17.155 5.283 -14.142 1.00 2.23 N ATOM 498 CA GLY A 32 -18.510 4.854 -13.812 1.00 2.54 C ATOM 499 C GLY A 32 -18.939 3.687 -14.695 1.00 2.44 C ATOM 500 O GLY A 32 -20.117 3.537 -15.021 1.00 2.68 O ATOM 0 H GLY A 32 -17.070 5.785 -15.026 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.558 4.559 -12.764 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.201 5.687 -13.941 1.00 2.54 H new ATOM 504 N LYS A 33 -17.968 2.863 -15.080 1.00 2.37 N ATOM 505 CA LYS A 33 -18.254 1.709 -15.928 1.00 2.49 C ATOM 506 C LYS A 33 -17.846 0.417 -15.229 1.00 2.30 C ATOM 507 O LYS A 33 -18.573 -0.576 -15.253 1.00 2.48 O ATOM 508 CB LYS A 33 -17.498 1.819 -17.255 1.00 2.87 C ATOM 509 CG LYS A 33 -18.323 2.645 -18.245 1.00 3.62 C ATOM 510 CD LYS A 33 -18.098 2.115 -19.663 1.00 4.07 C ATOM 511 CE LYS A 33 -19.185 1.095 -20.006 1.00 4.74 C ATOM 512 NZ LYS A 33 -19.007 0.633 -21.412 1.00 5.35 N ATOM 0 H LYS A 33 -16.987 2.970 -14.822 1.00 2.37 H new ATOM 0 HA LYS A 33 -19.327 1.693 -16.121 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -16.527 2.287 -17.095 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -17.310 0.826 -17.662 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -19.381 2.590 -17.988 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.035 3.695 -18.188 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -18.118 2.938 -20.378 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -17.114 1.652 -19.738 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -19.131 0.247 -19.324 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -20.171 1.542 -19.881 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -19.746 -0.061 -21.646 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -19.079 1.446 -22.056 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -18.072 0.191 -21.516 1.00 5.35 H new ATOM 526 N CYS A 34 -16.673 0.444 -14.605 1.00 2.10 N ATOM 527 CA CYS A 34 -16.170 -0.730 -13.897 1.00 1.97 C ATOM 528 C CYS A 34 -17.000 -0.988 -12.634 1.00 2.00 C ATOM 529 O CYS A 34 -17.542 -0.053 -12.045 1.00 2.06 O ATOM 530 CB CYS A 34 -14.707 -0.530 -13.500 1.00 1.79 C ATOM 531 SG CYS A 34 -13.658 -0.660 -14.969 1.00 1.82 S ATOM 0 H CYS A 34 -16.057 1.257 -14.574 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.249 -1.587 -14.566 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.576 0.446 -13.032 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.414 -1.278 -12.764 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.415 -0.488 -14.631 1.00 1.82 H new ATOM 536 N PRO A 35 -17.112 -2.255 -12.200 1.00 2.03 N ATOM 537 CA PRO A 35 -17.889 -2.599 -10.995 1.00 2.12 C ATOM 538 C PRO A 35 -17.097 -2.387 -9.706 1.00 1.98 C ATOM 539 O PRO A 35 -17.667 -2.124 -8.646 1.00 2.08 O ATOM 540 CB PRO A 35 -18.184 -4.078 -11.209 1.00 2.27 C ATOM 541 CG PRO A 35 -17.108 -4.618 -12.147 1.00 2.22 C ATOM 542 CD PRO A 35 -16.484 -3.419 -12.868 1.00 2.06 C ATOM 0 HA PRO A 35 -18.775 -1.976 -10.876 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -18.173 -4.614 -10.260 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -19.176 -4.215 -11.641 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.350 -5.166 -11.587 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.540 -5.315 -12.865 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.399 -3.406 -12.763 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.700 -3.435 -13.936 1.00 2.06 H new ATOM 550 N GLN A 36 -15.778 -2.505 -9.812 1.00 1.80 N ATOM 551 CA GLN A 36 -14.910 -2.325 -8.650 1.00 1.69 C ATOM 552 C GLN A 36 -13.708 -1.459 -9.013 1.00 1.54 C ATOM 553 O GLN A 36 -13.211 -1.500 -10.138 1.00 1.55 O ATOM 554 CB GLN A 36 -14.413 -3.680 -8.139 1.00 1.77 C ATOM 555 CG GLN A 36 -13.770 -4.456 -9.290 1.00 1.97 C ATOM 556 CD GLN A 36 -12.666 -5.355 -8.745 1.00 2.66 C ATOM 557 OE1 GLN A 36 -12.939 -6.436 -8.222 1.00 3.13 O ATOM 558 NE2 GLN A 36 -11.423 -4.970 -8.836 1.00 3.28 N ATOM 0 H GLN A 36 -15.289 -2.722 -10.680 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.490 -1.833 -7.869 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.690 -3.535 -7.336 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -15.243 -4.250 -7.721 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.522 -5.056 -9.803 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -13.360 -3.763 -10.025 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -11.197 -4.075 -9.269 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -10.677 -5.564 -8.474 1.00 3.28 H new ATOM 567 N LYS A 37 -13.247 -0.674 -8.044 1.00 1.47 N ATOM 568 CA LYS A 37 -12.102 0.203 -8.268 1.00 1.36 C ATOM 569 C LYS A 37 -10.797 -0.565 -8.079 1.00 1.24 C ATOM 570 O LYS A 37 -10.742 -1.550 -7.341 1.00 1.26 O ATOM 571 CB LYS A 37 -12.130 1.383 -7.294 1.00 1.41 C ATOM 572 CG LYS A 37 -13.229 2.363 -7.711 1.00 2.00 C ATOM 573 CD LYS A 37 -13.850 2.996 -6.464 1.00 2.27 C ATOM 574 CE LYS A 37 -14.794 1.994 -5.798 1.00 2.94 C ATOM 575 NZ LYS A 37 -15.033 2.399 -4.385 1.00 3.31 N ATOM 0 H LYS A 37 -13.643 -0.627 -7.105 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.161 0.576 -9.291 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -12.311 1.027 -6.280 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -11.163 1.886 -7.287 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -12.814 3.137 -8.357 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -13.994 1.843 -8.287 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -13.067 3.293 -5.766 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -14.395 3.900 -6.735 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -15.739 1.953 -6.340 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -14.363 0.994 -5.833 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -15.675 1.717 -3.932 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -14.129 2.417 -3.871 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -15.462 3.346 -4.363 1.00 3.31 H new ATOM 589 N ALA A 38 -9.750 -0.104 -8.755 1.00 1.19 N ATOM 590 CA ALA A 38 -8.445 -0.754 -8.657 1.00 1.12 C ATOM 591 C ALA A 38 -7.354 0.156 -9.212 1.00 1.08 C ATOM 592 O ALA A 38 -7.619 1.285 -9.623 1.00 1.13 O ATOM 593 CB ALA A 38 -8.441 -2.068 -9.440 1.00 1.22 C ATOM 0 H ALA A 38 -9.776 0.709 -9.371 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.249 -0.958 -7.604 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.461 -2.539 -9.356 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.200 -2.736 -9.034 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.658 -1.867 -10.489 1.00 1.22 H new ATOM 599 N VAL A 39 -6.124 -0.349 -9.219 1.00 1.06 N ATOM 600 CA VAL A 39 -4.996 0.428 -9.728 1.00 1.05 C ATOM 601 C VAL A 39 -4.287 -0.333 -10.843 1.00 1.10 C ATOM 602 O VAL A 39 -4.362 -1.558 -10.934 1.00 1.14 O ATOM 603 CB VAL A 39 -3.989 0.724 -8.609 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.862 1.619 -9.139 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.698 1.446 -7.464 1.00 0.98 C ATOM 0 H VAL A 39 -5.883 -1.281 -8.883 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.388 1.368 -10.117 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.569 -0.217 -8.254 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.152 1.824 -8.337 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.349 1.113 -9.957 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.282 2.558 -9.500 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -3.983 1.657 -6.669 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.120 2.382 -7.830 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.497 0.815 -7.076 1.00 0.98 H new ATOM 615 N ILE A 40 -3.583 0.420 -11.679 1.00 1.16 N ATOM 616 CA ILE A 40 -2.834 -0.170 -12.786 1.00 1.25 C ATOM 617 C ILE A 40 -1.395 0.327 -12.741 1.00 1.21 C ATOM 618 O ILE A 40 -1.144 1.525 -12.612 1.00 1.20 O ATOM 619 CB ILE A 40 -3.445 0.210 -14.140 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.977 0.057 -14.101 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.864 -0.697 -15.229 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.364 -1.389 -13.769 1.00 1.73 C ATOM 0 H ILE A 40 -3.514 1.436 -11.614 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.871 -1.254 -12.680 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.205 1.250 -14.359 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.397 0.732 -13.356 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.401 0.341 -15.064 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.296 -0.430 -16.194 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.782 -0.571 -15.269 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -3.100 -1.736 -15.001 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.450 -1.479 -13.746 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -4.961 -2.057 -14.530 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.956 -1.660 -12.795 1.00 1.73 H new ATOM 634 N PHE A 41 -0.451 -0.601 -12.838 1.00 1.24 N ATOM 635 CA PHE A 41 0.960 -0.230 -12.795 1.00 1.23 C ATOM 636 C PHE A 41 1.616 -0.427 -14.153 1.00 1.38 C ATOM 637 O PHE A 41 1.258 -1.326 -14.913 1.00 1.49 O ATOM 638 CB PHE A 41 1.701 -1.068 -11.754 1.00 1.17 C ATOM 639 CG PHE A 41 1.402 -0.525 -10.381 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.735 0.797 -10.069 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.787 -1.335 -9.421 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.453 1.311 -8.801 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.506 -0.822 -8.149 1.00 0.87 C ATOM 644 CZ PHE A 41 0.839 0.502 -7.839 1.00 0.85 C ATOM 0 H PHE A 41 -0.630 -1.599 -12.945 1.00 1.24 H new ATOM 0 HA PHE A 41 1.017 0.824 -12.522 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.392 -2.111 -11.821 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.774 -1.041 -11.944 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.211 1.422 -10.810 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.529 -2.356 -9.661 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.709 2.333 -8.563 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.032 -1.448 -7.407 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.622 0.898 -6.858 1.00 0.85 H new ATOM 654 N LYS A 42 2.588 0.428 -14.442 1.00 1.40 N ATOM 655 CA LYS A 42 3.307 0.352 -15.708 1.00 1.55 C ATOM 656 C LYS A 42 4.801 0.208 -15.448 1.00 1.55 C ATOM 657 O LYS A 42 5.382 0.940 -14.647 1.00 1.50 O ATOM 658 CB LYS A 42 3.069 1.609 -16.547 1.00 1.64 C ATOM 659 CG LYS A 42 1.566 1.889 -16.646 1.00 2.00 C ATOM 660 CD LYS A 42 1.309 2.925 -17.742 1.00 2.06 C ATOM 661 CE LYS A 42 1.629 4.323 -17.210 1.00 2.75 C ATOM 662 NZ LYS A 42 0.426 4.884 -16.533 1.00 2.95 N ATOM 0 H LYS A 42 2.896 1.177 -13.822 1.00 1.40 H new ATOM 0 HA LYS A 42 2.937 -0.516 -16.254 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.578 2.461 -16.096 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.490 1.477 -17.544 1.00 1.64 H new ATOM 0 HG2 LYS A 42 1.028 0.968 -16.869 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.190 2.255 -15.690 1.00 2.00 H new ATOM 0 HD2 LYS A 42 1.925 2.707 -18.615 1.00 2.06 H new ATOM 0 HD3 LYS A 42 0.269 2.877 -18.066 1.00 2.06 H new ATOM 0 HE2 LYS A 42 2.464 4.275 -16.511 1.00 2.75 H new ATOM 0 HE3 LYS A 42 1.936 4.974 -18.029 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 0.643 5.835 -16.171 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 -0.359 4.943 -17.213 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 0.153 4.266 -15.742 1.00 2.95 H new ATOM 676 N THR A 43 5.413 -0.747 -16.134 1.00 1.64 N ATOM 677 CA THR A 43 6.843 -0.987 -15.973 1.00 1.67 C ATOM 678 C THR A 43 7.630 -0.141 -16.973 1.00 1.80 C ATOM 679 O THR A 43 7.083 0.769 -17.597 1.00 1.84 O ATOM 680 CB THR A 43 7.163 -2.471 -16.195 1.00 1.74 C ATOM 681 OG1 THR A 43 6.956 -2.798 -17.562 1.00 1.89 O ATOM 682 CG2 THR A 43 6.248 -3.331 -15.320 1.00 1.67 C ATOM 0 H THR A 43 4.949 -1.363 -16.801 1.00 1.64 H new ATOM 0 HA THR A 43 7.129 -0.709 -14.959 1.00 1.67 H new ATOM 0 HB THR A 43 8.202 -2.662 -15.927 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.162 -3.745 -17.707 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.477 -4.385 -15.479 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.406 -3.080 -14.271 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.208 -3.142 -15.585 1.00 1.67 H new ATOM 690 N LYS A 44 8.917 -0.449 -17.125 1.00 1.88 N ATOM 691 CA LYS A 44 9.760 0.296 -18.058 1.00 2.01 C ATOM 692 C LYS A 44 9.870 -0.443 -19.394 1.00 2.17 C ATOM 693 O LYS A 44 10.877 -0.341 -20.094 1.00 2.32 O ATOM 694 CB LYS A 44 11.165 0.491 -17.468 1.00 2.03 C ATOM 695 CG LYS A 44 11.629 1.937 -17.684 1.00 2.23 C ATOM 696 CD LYS A 44 12.575 2.003 -18.886 1.00 2.47 C ATOM 697 CE LYS A 44 13.914 1.363 -18.518 1.00 2.77 C ATOM 698 NZ LYS A 44 14.620 0.939 -19.759 1.00 3.19 N ATOM 0 H LYS A 44 9.393 -1.198 -16.622 1.00 1.88 H new ATOM 0 HA LYS A 44 9.299 1.269 -18.226 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.157 0.258 -16.403 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.865 -0.199 -17.939 1.00 2.03 H new ATOM 0 HG2 LYS A 44 10.768 2.584 -17.851 1.00 2.23 H new ATOM 0 HG3 LYS A 44 12.135 2.304 -16.791 1.00 2.23 H new ATOM 0 HD2 LYS A 44 12.134 1.485 -19.738 1.00 2.47 H new ATOM 0 HD3 LYS A 44 12.726 3.040 -19.187 1.00 2.47 H new ATOM 0 HE2 LYS A 44 14.527 2.072 -17.962 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.752 0.504 -17.868 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 15.531 0.504 -19.509 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 14.036 0.249 -20.272 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 14.787 1.768 -20.364 1.00 3.19 H new ATOM 712 N LEU A 45 8.821 -1.187 -19.740 1.00 2.17 N ATOM 713 CA LEU A 45 8.808 -1.936 -20.992 1.00 2.34 C ATOM 714 C LEU A 45 7.540 -1.630 -21.798 1.00 2.39 C ATOM 715 O LEU A 45 7.149 -2.403 -22.672 1.00 2.52 O ATOM 716 CB LEU A 45 8.861 -3.436 -20.700 1.00 2.37 C ATOM 717 CG LEU A 45 10.310 -3.924 -20.769 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.417 -5.301 -20.112 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.744 -4.025 -22.234 1.00 2.68 C ATOM 0 H LEU A 45 7.977 -1.286 -19.176 1.00 2.17 H new ATOM 0 HA LEU A 45 9.680 -1.638 -21.574 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.445 -3.639 -19.713 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.250 -3.979 -21.421 1.00 2.37 H new ATOM 0 HG LEU A 45 10.956 -3.220 -20.244 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.449 -5.648 -20.161 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.107 -5.232 -19.069 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.772 -6.006 -20.637 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.776 -4.372 -22.285 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.098 -4.730 -22.757 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.668 -3.045 -22.704 1.00 2.68 H new ATOM 731 N ALA A 46 6.903 -0.498 -21.499 1.00 2.31 N ATOM 732 CA ALA A 46 5.684 -0.109 -22.205 1.00 2.37 C ATOM 733 C ALA A 46 4.589 -1.158 -22.003 1.00 2.36 C ATOM 734 O ALA A 46 3.963 -1.623 -22.958 1.00 2.48 O ATOM 735 CB ALA A 46 5.963 0.055 -23.703 1.00 2.57 C ATOM 0 H ALA A 46 7.207 0.159 -20.781 1.00 2.31 H new ATOM 0 HA ALA A 46 5.345 0.843 -21.797 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.045 0.345 -24.214 1.00 2.57 H new ATOM 0 HB2 ALA A 46 6.719 0.826 -23.850 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.323 -0.889 -24.111 1.00 2.57 H new ATOM 741 N LYS A 47 4.364 -1.524 -20.744 1.00 2.22 N ATOM 742 CA LYS A 47 3.342 -2.517 -20.423 1.00 2.20 C ATOM 743 C LYS A 47 2.548 -2.089 -19.193 1.00 2.02 C ATOM 744 O LYS A 47 3.061 -1.399 -18.313 1.00 1.89 O ATOM 745 CB LYS A 47 3.984 -3.880 -20.154 1.00 2.26 C ATOM 746 CG LYS A 47 2.891 -4.945 -20.029 1.00 2.67 C ATOM 747 CD LYS A 47 3.427 -6.286 -20.531 1.00 2.87 C ATOM 748 CE LYS A 47 3.222 -6.384 -22.044 1.00 3.20 C ATOM 749 NZ LYS A 47 4.019 -7.524 -22.580 1.00 3.49 N ATOM 0 H LYS A 47 4.868 -1.154 -19.938 1.00 2.22 H new ATOM 0 HA LYS A 47 2.671 -2.595 -21.278 1.00 2.20 H new ATOM 0 HB2 LYS A 47 4.667 -4.138 -20.963 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.575 -3.841 -19.239 1.00 2.26 H new ATOM 0 HG2 LYS A 47 2.572 -5.034 -18.990 1.00 2.67 H new ATOM 0 HG3 LYS A 47 2.015 -4.652 -20.607 1.00 2.67 H new ATOM 0 HD2 LYS A 47 4.486 -6.379 -20.290 1.00 2.87 H new ATOM 0 HD3 LYS A 47 2.912 -7.106 -20.030 1.00 2.87 H new ATOM 0 HE2 LYS A 47 2.165 -6.527 -22.270 1.00 3.20 H new ATOM 0 HE3 LYS A 47 3.528 -5.455 -22.524 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 3.880 -7.591 -23.608 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 5.027 -7.369 -22.376 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 3.707 -8.408 -22.130 1.00 3.49 H new ATOM 763 N ASP A 48 1.287 -2.513 -19.143 1.00 2.03 N ATOM 764 CA ASP A 48 0.421 -2.174 -18.017 1.00 1.88 C ATOM 765 C ASP A 48 0.010 -3.436 -17.267 1.00 1.86 C ATOM 766 O ASP A 48 -0.263 -4.473 -17.872 1.00 2.00 O ATOM 767 CB ASP A 48 -0.837 -1.449 -18.502 1.00 1.92 C ATOM 768 CG ASP A 48 -0.438 -0.258 -19.367 1.00 1.98 C ATOM 769 OD1 ASP A 48 -0.244 0.812 -18.813 1.00 2.27 O ATOM 770 OD2 ASP A 48 -0.331 -0.434 -20.570 1.00 2.28 O ATOM 0 H ASP A 48 0.846 -3.086 -19.862 1.00 2.03 H new ATOM 0 HA ASP A 48 0.979 -1.517 -17.350 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -1.466 -2.132 -19.073 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -1.426 -1.111 -17.649 1.00 1.92 H new ATOM 775 N ILE A 49 -0.031 -3.336 -15.941 1.00 1.70 N ATOM 776 CA ILE A 49 -0.407 -4.474 -15.106 1.00 1.69 C ATOM 777 C ILE A 49 -1.546 -4.089 -14.165 1.00 1.56 C ATOM 778 O ILE A 49 -1.773 -2.910 -13.892 1.00 1.46 O ATOM 779 CB ILE A 49 0.789 -4.944 -14.271 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.005 -5.176 -15.183 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.432 -6.242 -13.535 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.711 -6.289 -16.199 1.00 2.11 C ATOM 0 H ILE A 49 0.190 -2.485 -15.424 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.732 -5.281 -15.763 1.00 1.69 H new ATOM 0 HB ILE A 49 1.036 -4.176 -13.538 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.255 -4.254 -15.707 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.873 -5.445 -14.581 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.286 -6.571 -12.943 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.419 -6.065 -12.877 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.175 -7.013 -14.261 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.583 -6.440 -16.836 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.484 -7.214 -15.670 1.00 2.11 H new ATOM 0 HD13 ILE A 49 0.857 -6.004 -16.814 1.00 2.11 H new ATOM 794 N CYS A 50 -2.253 -5.099 -13.668 1.00 1.60 N ATOM 795 CA CYS A 50 -3.365 -4.862 -12.751 1.00 1.51 C ATOM 796 C CYS A 50 -2.870 -4.900 -11.307 1.00 1.38 C ATOM 797 O CYS A 50 -1.985 -5.684 -10.962 1.00 1.44 O ATOM 798 CB CYS A 50 -4.450 -5.928 -12.929 1.00 1.63 C ATOM 799 SG CYS A 50 -4.951 -6.015 -14.668 1.00 1.82 S ATOM 0 H CYS A 50 -2.079 -6.081 -13.882 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.784 -3.881 -12.975 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.076 -6.898 -12.600 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.311 -5.690 -12.305 1.00 1.63 H new ATOM 804 N ALA A 51 -3.447 -4.045 -10.469 1.00 1.23 N ATOM 805 CA ALA A 51 -3.049 -3.993 -9.063 1.00 1.13 C ATOM 806 C ALA A 51 -4.205 -3.509 -8.193 1.00 1.06 C ATOM 807 O ALA A 51 -5.098 -2.800 -8.655 1.00 1.05 O ATOM 808 CB ALA A 51 -1.860 -3.051 -8.878 1.00 1.03 C ATOM 0 H ALA A 51 -4.181 -3.387 -10.731 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.766 -5.001 -8.760 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.577 -3.024 -7.826 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -1.018 -3.407 -9.471 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -2.136 -2.048 -9.205 1.00 1.03 H new ATOM 814 N ASP A 52 -4.170 -3.900 -6.921 1.00 1.07 N ATOM 815 CA ASP A 52 -5.213 -3.502 -5.979 1.00 1.06 C ATOM 816 C ASP A 52 -4.650 -2.495 -4.969 1.00 0.96 C ATOM 817 O ASP A 52 -3.454 -2.511 -4.679 1.00 0.93 O ATOM 818 CB ASP A 52 -5.752 -4.731 -5.231 1.00 1.20 C ATOM 819 CG ASP A 52 -7.276 -4.689 -5.191 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.865 -4.261 -6.171 1.00 2.22 O ATOM 821 OD2 ASP A 52 -7.834 -5.086 -4.181 1.00 2.15 O ATOM 0 H ASP A 52 -3.438 -4.487 -6.522 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.027 -3.039 -6.537 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.418 -5.643 -5.725 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.354 -4.753 -4.217 1.00 1.20 H new ATOM 826 N PRO A 53 -5.494 -1.605 -4.421 1.00 0.98 N ATOM 827 CA PRO A 53 -5.036 -0.599 -3.445 1.00 1.00 C ATOM 828 C PRO A 53 -4.930 -1.138 -2.014 1.00 1.09 C ATOM 829 O PRO A 53 -4.679 -0.382 -1.076 1.00 1.21 O ATOM 830 CB PRO A 53 -6.124 0.462 -3.540 1.00 1.10 C ATOM 831 CG PRO A 53 -7.380 -0.226 -4.066 1.00 1.13 C ATOM 832 CD PRO A 53 -6.942 -1.537 -4.729 1.00 1.07 C ATOM 0 HA PRO A 53 -4.029 -0.244 -3.665 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.311 0.910 -2.564 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.818 1.268 -4.207 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.079 -0.422 -3.253 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.896 0.413 -4.783 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.481 -2.393 -4.323 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.125 -1.526 -5.803 1.00 1.07 H new ATOM 840 N LYS A 54 -5.119 -2.448 -1.850 1.00 1.09 N ATOM 841 CA LYS A 54 -5.037 -3.052 -0.523 1.00 1.23 C ATOM 842 C LYS A 54 -3.794 -3.939 -0.390 1.00 1.25 C ATOM 843 O LYS A 54 -3.702 -4.756 0.525 1.00 1.42 O ATOM 844 CB LYS A 54 -6.281 -3.901 -0.247 1.00 1.34 C ATOM 845 CG LYS A 54 -7.350 -3.038 0.427 1.00 1.87 C ATOM 846 CD LYS A 54 -7.247 -3.189 1.946 1.00 2.30 C ATOM 847 CE LYS A 54 -8.643 -3.103 2.566 1.00 2.83 C ATOM 848 NZ LYS A 54 -9.413 -4.334 2.228 1.00 3.39 N ATOM 0 H LYS A 54 -5.326 -3.100 -2.606 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.972 -2.240 0.201 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.667 -4.314 -1.179 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.023 -4.745 0.393 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.219 -1.993 0.145 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -8.341 -3.338 0.088 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -6.785 -4.144 2.196 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -6.607 -2.408 2.357 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -8.566 -2.995 3.648 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -9.164 -2.221 2.194 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -10.126 -4.510 2.964 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -9.886 -4.207 1.311 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -8.764 -5.145 2.173 1.00 3.39 H new ATOM 862 N LYS A 55 -2.838 -3.775 -1.306 1.00 1.14 N ATOM 863 CA LYS A 55 -1.615 -4.574 -1.259 1.00 1.19 C ATOM 864 C LYS A 55 -0.473 -3.766 -0.650 1.00 1.18 C ATOM 865 O LYS A 55 -0.492 -2.536 -0.654 1.00 1.12 O ATOM 866 CB LYS A 55 -1.221 -5.029 -2.668 1.00 1.15 C ATOM 867 CG LYS A 55 -1.746 -6.446 -2.918 1.00 1.31 C ATOM 868 CD LYS A 55 -3.269 -6.409 -3.057 1.00 1.80 C ATOM 869 CE LYS A 55 -3.814 -7.837 -3.083 1.00 2.02 C ATOM 870 NZ LYS A 55 -5.170 -7.863 -2.465 1.00 2.31 N ATOM 0 H LYS A 55 -2.885 -3.108 -2.076 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.805 -5.450 -0.638 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.630 -4.343 -3.410 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.137 -5.008 -2.778 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -1.298 -6.857 -3.822 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.461 -7.101 -2.095 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.707 -5.856 -2.226 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -3.549 -5.885 -3.971 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -3.864 -8.200 -4.110 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -3.143 -8.504 -2.541 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -5.541 -8.834 -2.483 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -5.109 -7.533 -1.480 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -5.807 -7.239 -3.000 1.00 2.31 H new ATOM 884 N LYS A 56 0.523 -4.475 -0.124 1.00 1.29 N ATOM 885 CA LYS A 56 1.671 -3.820 0.489 1.00 1.34 C ATOM 886 C LYS A 56 2.629 -3.305 -0.578 1.00 1.24 C ATOM 887 O LYS A 56 3.247 -2.252 -0.419 1.00 1.23 O ATOM 888 CB LYS A 56 2.418 -4.792 1.404 1.00 1.51 C ATOM 889 CG LYS A 56 1.484 -5.263 2.519 1.00 2.15 C ATOM 890 CD LYS A 56 1.333 -4.153 3.561 1.00 2.42 C ATOM 891 CE LYS A 56 0.024 -4.346 4.328 1.00 3.16 C ATOM 892 NZ LYS A 56 -0.541 -3.016 4.689 1.00 3.69 N ATOM 0 H LYS A 56 0.557 -5.494 -0.111 1.00 1.29 H new ATOM 0 HA LYS A 56 1.301 -2.980 1.077 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.776 -5.647 0.830 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.295 -4.305 1.831 1.00 1.51 H new ATOM 0 HG2 LYS A 56 0.510 -5.524 2.106 1.00 2.15 H new ATOM 0 HG3 LYS A 56 1.883 -6.163 2.986 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.177 -4.170 4.251 1.00 2.42 H new ATOM 0 HD3 LYS A 56 1.340 -3.178 3.073 1.00 2.42 H new ATOM 0 HE2 LYS A 56 -0.688 -4.902 3.719 1.00 3.16 H new ATOM 0 HE3 LYS A 56 0.201 -4.934 5.228 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 -1.431 -3.147 5.211 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 0.137 -2.501 5.286 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 -0.724 -2.470 3.823 1.00 3.69 H new ATOM 906 N TRP A 57 2.744 -4.056 -1.669 1.00 1.22 N ATOM 907 CA TRP A 57 3.629 -3.658 -2.755 1.00 1.16 C ATOM 908 C TRP A 57 2.965 -2.591 -3.621 1.00 1.02 C ATOM 909 O TRP A 57 3.642 -1.763 -4.231 1.00 0.98 O ATOM 910 CB TRP A 57 4.036 -4.858 -3.620 1.00 1.22 C ATOM 911 CG TRP A 57 2.827 -5.556 -4.162 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.175 -6.571 -3.549 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.133 -5.325 -5.421 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.118 -6.971 -4.347 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.051 -6.234 -5.513 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.332 -4.423 -6.480 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.198 -6.246 -6.616 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.476 -4.433 -7.594 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.412 -5.343 -7.662 1.00 1.20 C ATOM 0 H TRP A 57 2.243 -4.931 -1.823 1.00 1.22 H new ATOM 0 HA TRP A 57 4.532 -3.244 -2.307 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.667 -4.522 -4.443 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.629 -5.555 -3.028 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.437 -6.999 -2.593 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.468 -7.719 -4.104 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.148 -3.717 -6.437 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.622 -6.948 -6.662 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 1.639 -3.736 -8.402 1.00 1.11 H new ATOM 0 HH2 TRP A 57 -0.242 -5.347 -8.522 1.00 1.20 H new ATOM 930 N VAL A 58 1.632 -2.598 -3.652 1.00 0.97 N ATOM 931 CA VAL A 58 0.902 -1.602 -4.428 1.00 0.87 C ATOM 932 C VAL A 58 0.974 -0.259 -3.708 1.00 0.89 C ATOM 933 O VAL A 58 1.187 0.785 -4.324 1.00 0.88 O ATOM 934 CB VAL A 58 -0.569 -2.011 -4.608 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.333 -0.915 -5.366 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.636 -3.316 -5.407 1.00 0.93 C ATOM 0 H VAL A 58 1.046 -3.271 -3.157 1.00 0.97 H new ATOM 0 HA VAL A 58 1.357 -1.526 -5.415 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.023 -2.150 -3.627 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.374 -1.215 -5.488 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.288 0.017 -4.802 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.880 -0.768 -6.347 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.678 -3.610 -5.537 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.176 -3.168 -6.384 1.00 0.93 H new ATOM 0 HG23 VAL A 58 -0.102 -4.100 -4.869 1.00 0.93 H new ATOM 946 N GLN A 59 0.801 -0.304 -2.390 1.00 0.99 N ATOM 947 CA GLN A 59 0.855 0.913 -1.587 1.00 1.08 C ATOM 948 C GLN A 59 2.241 1.528 -1.688 1.00 1.13 C ATOM 949 O GLN A 59 2.394 2.722 -1.946 1.00 1.21 O ATOM 950 CB GLN A 59 0.540 0.611 -0.120 1.00 1.22 C ATOM 951 CG GLN A 59 -0.952 0.311 0.031 1.00 1.67 C ATOM 952 CD GLN A 59 -1.741 1.616 0.003 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.376 2.582 0.673 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.810 1.702 -0.740 1.00 2.31 N ATOM 0 H GLN A 59 0.624 -1.158 -1.861 1.00 0.99 H new ATOM 0 HA GLN A 59 0.109 1.611 -1.968 1.00 1.08 H new ATOM 0 HB2 GLN A 59 1.129 -0.240 0.222 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.816 1.461 0.504 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -1.285 -0.344 -0.774 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.134 -0.216 0.967 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -3.111 0.901 -1.295 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -3.344 2.570 -0.766 1.00 2.31 H new ATOM 963 N ASP A 60 3.251 0.687 -1.505 1.00 1.13 N ATOM 964 CA ASP A 60 4.629 1.145 -1.605 1.00 1.20 C ATOM 965 C ASP A 60 4.913 1.583 -3.038 1.00 1.12 C ATOM 966 O ASP A 60 5.675 2.519 -3.280 1.00 1.20 O ATOM 967 CB ASP A 60 5.600 0.026 -1.212 1.00 1.26 C ATOM 968 CG ASP A 60 6.756 0.607 -0.404 1.00 1.41 C ATOM 969 OD1 ASP A 60 7.324 1.593 -0.843 1.00 1.75 O ATOM 970 OD2 ASP A 60 7.057 0.056 0.642 1.00 1.87 O ATOM 0 H ASP A 60 3.144 -0.304 -1.289 1.00 1.13 H new ATOM 0 HA ASP A 60 4.770 1.984 -0.924 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.079 -0.731 -0.626 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.981 -0.468 -2.106 1.00 1.26 H new ATOM 975 N SER A 61 4.277 0.895 -3.985 1.00 1.01 N ATOM 976 CA SER A 61 4.449 1.217 -5.395 1.00 0.96 C ATOM 977 C SER A 61 3.888 2.603 -5.684 1.00 0.98 C ATOM 978 O SER A 61 4.577 3.466 -6.229 1.00 1.05 O ATOM 979 CB SER A 61 3.732 0.192 -6.273 1.00 0.90 C ATOM 980 OG SER A 61 4.632 -0.862 -6.592 1.00 0.96 O ATOM 0 H SER A 61 3.643 0.117 -3.801 1.00 1.01 H new ATOM 0 HA SER A 61 5.515 1.197 -5.622 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.860 -0.204 -5.753 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.371 0.666 -7.185 1.00 0.90 H new ATOM 0 HG SER A 61 4.616 -1.533 -5.878 1.00 0.96 H new ATOM 986 N MET A 62 2.628 2.811 -5.307 1.00 0.97 N ATOM 987 CA MET A 62 1.984 4.105 -5.527 1.00 1.03 C ATOM 988 C MET A 62 2.737 5.206 -4.789 1.00 1.17 C ATOM 989 O MET A 62 2.958 6.292 -5.326 1.00 1.25 O ATOM 990 CB MET A 62 0.534 4.076 -5.038 1.00 1.03 C ATOM 991 CG MET A 62 -0.201 5.317 -5.547 1.00 1.58 C ATOM 992 SD MET A 62 -1.512 5.763 -4.382 1.00 1.92 S ATOM 993 CE MET A 62 -1.659 7.502 -4.862 1.00 1.85 C ATOM 0 H MET A 62 2.040 2.112 -4.854 1.00 0.97 H new ATOM 0 HA MET A 62 1.999 4.309 -6.598 1.00 1.03 H new ATOM 0 HB2 MET A 62 0.037 3.174 -5.395 1.00 1.03 H new ATOM 0 HB3 MET A 62 0.507 4.045 -3.949 1.00 1.03 H new ATOM 0 HG2 MET A 62 0.498 6.146 -5.659 1.00 1.58 H new ATOM 0 HG3 MET A 62 -0.626 5.123 -6.532 1.00 1.58 H new ATOM 0 HE1 MET A 62 -1.992 8.089 -4.006 1.00 1.85 H new ATOM 0 HE2 MET A 62 -0.690 7.870 -5.199 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.384 7.596 -5.671 1.00 1.85 H new ATOM 1003 N LYS A 63 3.139 4.911 -3.557 1.00 1.24 N ATOM 1004 CA LYS A 63 3.878 5.881 -2.762 1.00 1.40 C ATOM 1005 C LYS A 63 5.246 6.121 -3.387 1.00 1.44 C ATOM 1006 O LYS A 63 5.733 7.250 -3.447 1.00 1.58 O ATOM 1007 CB LYS A 63 4.061 5.378 -1.329 1.00 1.47 C ATOM 1008 CG LYS A 63 2.869 5.819 -0.477 1.00 1.72 C ATOM 1009 CD LYS A 63 3.329 6.044 0.964 1.00 1.92 C ATOM 1010 CE LYS A 63 3.788 7.493 1.135 1.00 2.24 C ATOM 1011 NZ LYS A 63 4.462 7.648 2.454 1.00 2.73 N ATOM 0 H LYS A 63 2.968 4.019 -3.093 1.00 1.24 H new ATOM 0 HA LYS A 63 3.311 6.812 -2.740 1.00 1.40 H new ATOM 0 HB2 LYS A 63 4.145 4.291 -1.322 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.987 5.772 -0.910 1.00 1.47 H new ATOM 0 HG2 LYS A 63 2.439 6.736 -0.880 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.087 5.061 -0.506 1.00 1.72 H new ATOM 0 HD2 LYS A 63 2.515 5.826 1.655 1.00 1.92 H new ATOM 0 HD3 LYS A 63 4.144 5.362 1.207 1.00 1.92 H new ATOM 0 HE2 LYS A 63 4.471 7.766 0.331 1.00 2.24 H new ATOM 0 HE3 LYS A 63 2.933 8.166 1.070 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 4.774 8.633 2.571 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 3.796 7.403 3.215 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 5.287 7.016 2.499 1.00 2.73 H new ATOM 1025 N TYR A 64 5.852 5.035 -3.859 1.00 1.34 N ATOM 1026 CA TYR A 64 7.164 5.107 -4.493 1.00 1.39 C ATOM 1027 C TYR A 64 7.097 5.991 -5.740 1.00 1.43 C ATOM 1028 O TYR A 64 7.924 6.883 -5.932 1.00 1.56 O ATOM 1029 CB TYR A 64 7.637 3.687 -4.865 1.00 1.30 C ATOM 1030 CG TYR A 64 8.871 3.731 -5.745 1.00 1.35 C ATOM 1031 CD1 TYR A 64 10.127 4.003 -5.189 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.748 3.502 -7.119 1.00 1.54 C ATOM 1033 CE1 TYR A 64 11.260 4.045 -6.012 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.877 3.542 -7.941 1.00 1.59 C ATOM 1035 CZ TYR A 64 11.136 3.815 -7.388 1.00 1.48 C ATOM 1036 OH TYR A 64 12.251 3.856 -8.200 1.00 1.57 O ATOM 0 H TYR A 64 5.456 4.096 -3.814 1.00 1.34 H new ATOM 0 HA TYR A 64 7.877 5.547 -3.796 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.855 3.124 -3.957 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.837 3.159 -5.383 1.00 1.30 H new ATOM 0 HD1 TYR A 64 10.222 4.180 -4.128 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.778 3.294 -7.546 1.00 1.54 H new ATOM 0 HE1 TYR A 64 12.230 4.255 -5.585 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.780 3.363 -9.002 1.00 1.59 H new ATOM 0 HH TYR A 64 11.988 3.673 -9.126 1.00 1.57 H new ATOM 1046 N LEU A 65 6.109 5.727 -6.585 1.00 1.34 N ATOM 1047 CA LEU A 65 5.950 6.501 -7.811 1.00 1.41 C ATOM 1048 C LEU A 65 5.685 7.961 -7.482 1.00 1.53 C ATOM 1049 O LEU A 65 6.211 8.867 -8.126 1.00 1.67 O ATOM 1050 CB LEU A 65 4.796 5.945 -8.642 1.00 1.32 C ATOM 1051 CG LEU A 65 5.246 4.644 -9.302 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.054 3.974 -9.980 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.318 4.956 -10.345 1.00 1.41 C ATOM 0 H LEU A 65 5.414 4.993 -6.448 1.00 1.34 H new ATOM 0 HA LEU A 65 6.872 6.427 -8.387 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.927 5.766 -8.009 1.00 1.32 H new ATOM 0 HB3 LEU A 65 4.494 6.668 -9.400 1.00 1.32 H new ATOM 0 HG LEU A 65 5.653 3.972 -8.546 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.378 3.046 -10.450 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.288 3.756 -9.236 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.644 4.641 -10.738 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.644 4.031 -10.820 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.907 5.626 -11.100 1.00 1.41 H new ATOM 0 HD23 LEU A 65 7.169 5.434 -9.860 1.00 1.41 H new ATOM 1065 N ASP A 66 4.871 8.173 -6.459 1.00 1.50 N ATOM 1066 CA ASP A 66 4.545 9.528 -6.025 1.00 1.63 C ATOM 1067 C ASP A 66 5.810 10.251 -5.567 1.00 1.79 C ATOM 1068 O ASP A 66 6.047 11.406 -5.918 1.00 1.95 O ATOM 1069 CB ASP A 66 3.540 9.497 -4.871 1.00 1.59 C ATOM 1070 CG ASP A 66 2.123 9.502 -5.431 1.00 1.51 C ATOM 1071 OD1 ASP A 66 1.809 8.611 -6.203 1.00 1.79 O ATOM 1072 OD2 ASP A 66 1.370 10.395 -5.079 1.00 1.88 O ATOM 0 H ASP A 66 4.426 7.433 -5.916 1.00 1.50 H new ATOM 0 HA ASP A 66 4.104 10.058 -6.869 1.00 1.63 H new ATOM 0 HB2 ASP A 66 3.698 8.608 -4.261 1.00 1.59 H new ATOM 0 HB3 ASP A 66 3.689 10.360 -4.222 1.00 1.59 H new ATOM 1077 N GLN A 67 6.622 9.544 -4.782 1.00 1.77 N ATOM 1078 CA GLN A 67 7.872 10.110 -4.276 1.00 1.93 C ATOM 1079 C GLN A 67 9.056 9.823 -5.206 1.00 1.94 C ATOM 1080 O GLN A 67 10.216 9.946 -4.810 1.00 1.94 O ATOM 1081 CB GLN A 67 8.187 9.551 -2.895 1.00 1.99 C ATOM 1082 CG GLN A 67 8.403 8.031 -2.956 1.00 2.39 C ATOM 1083 CD GLN A 67 7.838 7.383 -1.697 1.00 2.65 C ATOM 1084 OE1 GLN A 67 6.882 7.887 -1.107 1.00 3.11 O ATOM 1085 NE2 GLN A 67 8.377 6.283 -1.247 1.00 3.00 N ATOM 0 H GLN A 67 6.439 8.586 -4.484 1.00 1.77 H new ATOM 0 HA GLN A 67 7.729 11.189 -4.223 1.00 1.93 H new ATOM 0 HB2 GLN A 67 9.080 10.034 -2.498 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.370 9.779 -2.211 1.00 1.99 H new ATOM 0 HG2 GLN A 67 7.915 7.619 -3.839 1.00 2.39 H new ATOM 0 HG3 GLN A 67 9.466 7.808 -3.046 1.00 2.39 H new ATOM 0 HE21 GLN A 67 9.169 5.866 -1.736 1.00 3.00 H new ATOM 0 HE22 GLN A 67 8.006 5.840 -0.406 1.00 3.00 H new