USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 369 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 35 CYS SG : rot 141:sc= -3.83! USER MOD Set 1.2: A 37 HIS : no HE2:sc= -2.69! C(o=-16!,f=-25!) USER MOD Set 1.3: A 54 CYS SG : rot 100:sc= -0.555! USER MOD Set 1.4: A 57 CYS SG : rot 59:sc= -9.16! USER MOD Set 2.1: A 17 CYS SG : rot -140:sc= -4.33! USER MOD Set 2.2: A 20 CYS SG : rot -27:sc= -7.21! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.0202 K(o=-11,f=-16) USER MOD Set 2.4: A 43 CYS SG : rot 134:sc= 0.0706 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0101 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.0698 K(o=-0.07,f=-3!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -2.193 -7.936 3.463 1.00 0.95 N ATOM 186 CA GLU A 14 -0.968 -7.807 2.685 1.00 0.55 C ATOM 187 C GLU A 14 -1.063 -8.673 1.420 1.00 1.09 C ATOM 188 O GLU A 14 -0.244 -9.547 1.155 1.00 2.06 O ATOM 189 CB GLU A 14 0.275 -8.045 3.557 1.00 1.32 C ATOM 190 CG GLU A 14 0.536 -9.409 4.195 1.00 2.29 C ATOM 191 CD GLU A 14 1.750 -9.253 5.119 1.00 3.72 C ATOM 192 OE1 GLU A 14 2.880 -9.262 4.581 1.00 3.90 O ATOM 193 OE2 GLU A 14 1.544 -9.015 6.330 1.00 5.22 O ATOM 0 HA GLU A 14 -0.849 -6.783 2.332 1.00 0.55 H new ATOM 0 HB2 GLU A 14 1.145 -7.806 2.946 1.00 1.32 H new ATOM 0 HB3 GLU A 14 0.243 -7.315 4.365 1.00 1.32 H new ATOM 0 HG2 GLU A 14 -0.335 -9.743 4.758 1.00 2.29 H new ATOM 0 HG3 GLU A 14 0.729 -10.161 3.430 1.00 2.29 H new ATOM 200 N GLU A 15 -2.111 -8.417 0.638 1.00 0.97 N ATOM 201 CA GLU A 15 -2.582 -9.168 -0.504 1.00 1.34 C ATOM 202 C GLU A 15 -2.175 -8.424 -1.780 1.00 1.51 C ATOM 203 O GLU A 15 -1.295 -7.562 -1.764 1.00 2.63 O ATOM 204 CB GLU A 15 -4.111 -9.355 -0.335 1.00 1.64 C ATOM 205 CG GLU A 15 -4.522 -10.823 -0.121 1.00 2.01 C ATOM 206 CD GLU A 15 -4.606 -11.648 -1.410 1.00 3.57 C ATOM 207 OE1 GLU A 15 -4.535 -11.042 -2.503 1.00 4.74 O ATOM 208 OE2 GLU A 15 -4.776 -12.880 -1.294 1.00 4.27 O ATOM 0 H GLU A 15 -2.699 -7.602 0.812 1.00 0.97 H new ATOM 0 HA GLU A 15 -2.138 -10.161 -0.578 1.00 1.34 H new ATOM 0 HB2 GLU A 15 -4.452 -8.762 0.514 1.00 1.64 H new ATOM 0 HB3 GLU A 15 -4.618 -8.968 -1.219 1.00 1.64 H new ATOM 0 HG2 GLU A 15 -3.806 -11.294 0.552 1.00 2.01 H new ATOM 0 HG3 GLU A 15 -5.492 -10.848 0.377 1.00 2.01 H new ATOM 215 N LYS A 16 -2.796 -8.768 -2.908 1.00 1.03 N ATOM 216 CA LYS A 16 -2.596 -8.084 -4.175 1.00 0.93 C ATOM 217 C LYS A 16 -2.672 -6.568 -3.988 1.00 0.70 C ATOM 218 O LYS A 16 -3.540 -6.052 -3.280 1.00 0.86 O ATOM 219 CB LYS A 16 -3.566 -8.603 -5.237 1.00 1.29 C ATOM 220 CG LYS A 16 -5.012 -8.296 -4.881 1.00 1.47 C ATOM 221 CD LYS A 16 -5.938 -8.815 -5.980 1.00 2.91 C ATOM 222 CE LYS A 16 -7.385 -8.460 -5.636 1.00 3.58 C ATOM 223 NZ LYS A 16 -8.306 -8.819 -6.734 1.00 4.82 N ATOM 0 H LYS A 16 -3.460 -9.540 -2.963 1.00 1.03 H new ATOM 0 HA LYS A 16 -1.593 -8.305 -4.540 1.00 0.93 H new ATOM 0 HB2 LYS A 16 -3.325 -8.152 -6.200 1.00 1.29 H new ATOM 0 HB3 LYS A 16 -3.440 -9.680 -5.349 1.00 1.29 H new ATOM 0 HG2 LYS A 16 -5.268 -8.760 -3.928 1.00 1.47 H new ATOM 0 HG3 LYS A 16 -5.145 -7.221 -4.758 1.00 1.47 H new ATOM 0 HD2 LYS A 16 -5.663 -8.377 -6.939 1.00 2.91 H new ATOM 0 HD3 LYS A 16 -5.831 -9.895 -6.081 1.00 2.91 H new ATOM 0 HE2 LYS A 16 -7.682 -8.981 -4.726 1.00 3.58 H new ATOM 0 HE3 LYS A 16 -7.460 -7.392 -5.431 1.00 3.58 H new ATOM 0 HZ1 LYS A 16 -9.279 -8.565 -6.468 1.00 4.82 H new ATOM 0 HZ2 LYS A 16 -8.037 -8.303 -7.596 1.00 4.82 H new ATOM 0 HZ3 LYS A 16 -8.252 -9.842 -6.912 1.00 4.82 H new ATOM 237 N CYS A 17 -1.752 -5.854 -4.632 1.00 0.53 N ATOM 238 CA CYS A 17 -1.702 -4.420 -4.582 1.00 0.38 C ATOM 239 C CYS A 17 -2.994 -3.872 -5.190 1.00 0.41 C ATOM 240 O CYS A 17 -3.603 -4.441 -6.094 1.00 0.53 O ATOM 241 CB CYS A 17 -0.447 -3.952 -5.325 1.00 0.37 C ATOM 242 SG CYS A 17 -0.192 -2.150 -5.347 1.00 0.44 S ATOM 0 H CYS A 17 -1.019 -6.272 -5.205 1.00 0.53 H new ATOM 0 HA CYS A 17 -1.635 -4.047 -3.560 1.00 0.38 H new ATOM 0 HB2 CYS A 17 0.424 -4.421 -4.867 1.00 0.37 H new ATOM 0 HB3 CYS A 17 -0.498 -4.309 -6.354 1.00 0.37 H new ATOM 0 HG CYS A 17 0.242 -1.787 -6.518 1.00 0.44 H new ATOM 247 N THR A 18 -3.423 -2.736 -4.666 1.00 0.38 N ATOM 248 CA THR A 18 -4.724 -2.173 -4.971 1.00 0.45 C ATOM 249 C THR A 18 -4.535 -0.822 -5.643 1.00 0.40 C ATOM 250 O THR A 18 -5.323 -0.437 -6.500 1.00 0.50 O ATOM 251 CB THR A 18 -5.589 -2.193 -3.703 1.00 0.64 C ATOM 252 OG1 THR A 18 -6.844 -2.775 -3.966 1.00 1.68 O ATOM 253 CG2 THR A 18 -5.799 -0.812 -3.100 1.00 1.05 C ATOM 0 H THR A 18 -2.874 -2.177 -4.013 1.00 0.38 H new ATOM 0 HA THR A 18 -5.282 -2.766 -5.695 1.00 0.45 H new ATOM 0 HB THR A 18 -5.040 -2.791 -2.976 1.00 0.64 H new ATOM 0 HG1 THR A 18 -7.380 -2.780 -3.146 1.00 1.68 H new ATOM 0 HG21 THR A 18 -6.418 -0.895 -2.207 1.00 1.05 H new ATOM 0 HG22 THR A 18 -4.834 -0.381 -2.834 1.00 1.05 H new ATOM 0 HG23 THR A 18 -6.295 -0.169 -3.827 1.00 1.05 H new ATOM 261 N ILE A 19 -3.443 -0.128 -5.327 1.00 0.33 N ATOM 262 CA ILE A 19 -3.122 1.129 -5.956 1.00 0.44 C ATOM 263 C ILE A 19 -2.765 0.891 -7.412 1.00 0.49 C ATOM 264 O ILE A 19 -3.162 1.673 -8.271 1.00 0.64 O ATOM 265 CB ILE A 19 -1.993 1.795 -5.154 1.00 0.46 C ATOM 266 CG1 ILE A 19 -2.517 2.263 -3.784 1.00 0.46 C ATOM 267 CG2 ILE A 19 -1.402 2.989 -5.901 1.00 0.63 C ATOM 268 CD1 ILE A 19 -2.190 1.301 -2.645 1.00 0.34 C ATOM 0 H ILE A 19 -2.764 -0.430 -4.628 1.00 0.33 H new ATOM 0 HA ILE A 19 -3.975 1.808 -5.955 1.00 0.44 H new ATOM 0 HB ILE A 19 -1.208 1.051 -5.016 1.00 0.46 H new ATOM 0 HG12 ILE A 19 -2.092 3.241 -3.556 1.00 0.46 H new ATOM 0 HG13 ILE A 19 -3.598 2.391 -3.842 1.00 0.46 H new ATOM 0 HG21 ILE A 19 -0.607 3.435 -5.303 1.00 0.63 H new ATOM 0 HG22 ILE A 19 -0.995 2.656 -6.856 1.00 0.63 H new ATOM 0 HG23 ILE A 19 -2.182 3.730 -6.078 1.00 0.63 H new ATOM 0 HD11 ILE A 19 -2.589 1.695 -1.710 1.00 0.34 H new ATOM 0 HD12 ILE A 19 -2.638 0.329 -2.850 1.00 0.34 H new ATOM 0 HD13 ILE A 19 -1.109 1.192 -2.560 1.00 0.34 H new ATOM 280 N CYS A 20 -2.046 -0.196 -7.700 1.00 0.44 N ATOM 281 CA CYS A 20 -1.778 -0.562 -9.081 1.00 0.57 C ATOM 282 C CYS A 20 -2.781 -1.603 -9.581 1.00 0.34 C ATOM 283 O CYS A 20 -2.557 -2.203 -10.629 1.00 0.37 O ATOM 284 CB CYS A 20 -0.349 -1.091 -9.207 1.00 0.86 C ATOM 285 SG CYS A 20 0.009 -2.339 -7.953 1.00 1.51 S ATOM 0 H CYS A 20 -1.647 -0.826 -7.004 1.00 0.44 H new ATOM 0 HA CYS A 20 -1.887 0.327 -9.702 1.00 0.57 H new ATOM 0 HB2 CYS A 20 -0.205 -1.519 -10.199 1.00 0.86 H new ATOM 0 HB3 CYS A 20 0.355 -0.265 -9.111 1.00 0.86 H new ATOM 0 HG CYS A 20 -0.742 -2.136 -6.912 1.00 1.51 H new ATOM 290 N LEU A 21 -3.884 -1.808 -8.850 1.00 0.37 N ATOM 291 CA LEU A 21 -4.943 -2.747 -9.227 1.00 0.51 C ATOM 292 C LEU A 21 -4.412 -4.090 -9.757 1.00 0.55 C ATOM 293 O LEU A 21 -4.959 -4.658 -10.699 1.00 0.82 O ATOM 294 CB LEU A 21 -5.903 -2.049 -10.185 1.00 0.61 C ATOM 295 CG LEU A 21 -6.986 -1.284 -9.409 1.00 0.81 C ATOM 296 CD1 LEU A 21 -6.867 0.224 -9.602 1.00 0.97 C ATOM 297 CD2 LEU A 21 -8.351 -1.790 -9.871 1.00 1.39 C ATOM 0 H LEU A 21 -4.066 -1.321 -7.972 1.00 0.37 H new ATOM 0 HA LEU A 21 -5.493 -3.030 -8.330 1.00 0.51 H new ATOM 0 HB2 LEU A 21 -5.350 -1.359 -10.823 1.00 0.61 H new ATOM 0 HB3 LEU A 21 -6.370 -2.785 -10.840 1.00 0.61 H new ATOM 0 HG LEU A 21 -6.859 -1.466 -8.342 1.00 0.81 H new ATOM 0 HD11 LEU A 21 -7.652 0.726 -9.036 1.00 0.97 H new ATOM 0 HD12 LEU A 21 -5.892 0.560 -9.248 1.00 0.97 H new ATOM 0 HD13 LEU A 21 -6.972 0.465 -10.660 1.00 0.97 H new ATOM 0 HD21 LEU A 21 -9.137 -1.260 -9.333 1.00 1.39 H new ATOM 0 HD22 LEU A 21 -8.462 -1.613 -10.941 1.00 1.39 H new ATOM 0 HD23 LEU A 21 -8.430 -2.858 -9.670 1.00 1.39 H new ATOM 309 N SER A 22 -3.364 -4.634 -9.137 1.00 0.53 N ATOM 310 CA SER A 22 -2.787 -5.887 -9.608 1.00 0.65 C ATOM 311 C SER A 22 -2.042 -6.619 -8.496 1.00 0.65 C ATOM 312 O SER A 22 -1.786 -6.080 -7.426 1.00 0.53 O ATOM 313 CB SER A 22 -1.858 -5.602 -10.790 1.00 0.72 C ATOM 314 OG SER A 22 -1.550 -6.813 -11.455 1.00 1.70 O ATOM 0 H SER A 22 -2.905 -4.232 -8.320 1.00 0.53 H new ATOM 0 HA SER A 22 -3.596 -6.542 -9.931 1.00 0.65 H new ATOM 0 HB2 SER A 22 -2.335 -4.907 -11.481 1.00 0.72 H new ATOM 0 HB3 SER A 22 -0.943 -5.125 -10.439 1.00 0.72 H new ATOM 0 HG SER A 22 -0.956 -6.628 -12.213 1.00 1.70 H new ATOM 320 N ILE A 23 -1.681 -7.876 -8.739 1.00 0.88 N ATOM 321 CA ILE A 23 -0.881 -8.654 -7.818 1.00 0.94 C ATOM 322 C ILE A 23 0.494 -8.018 -7.657 1.00 0.88 C ATOM 323 O ILE A 23 1.017 -7.389 -8.575 1.00 0.85 O ATOM 324 CB ILE A 23 -0.805 -10.106 -8.297 1.00 1.12 C ATOM 325 CG1 ILE A 23 -0.624 -10.199 -9.817 1.00 1.09 C ATOM 326 CG2 ILE A 23 -2.016 -10.881 -7.758 1.00 1.27 C ATOM 327 CD1 ILE A 23 -1.910 -10.514 -10.575 1.00 2.01 C ATOM 0 H ILE A 23 -1.940 -8.380 -9.587 1.00 0.88 H new ATOM 0 HA ILE A 23 -1.347 -8.662 -6.833 1.00 0.94 H new ATOM 0 HB ILE A 23 0.088 -10.581 -7.891 1.00 1.12 H new ATOM 0 HG12 ILE A 23 -0.220 -9.255 -10.183 1.00 1.09 H new ATOM 0 HG13 ILE A 23 0.115 -10.969 -10.039 1.00 1.09 H new ATOM 0 HG21 ILE A 23 -1.966 -11.916 -8.097 1.00 1.27 H new ATOM 0 HG22 ILE A 23 -2.009 -10.855 -6.668 1.00 1.27 H new ATOM 0 HG23 ILE A 23 -2.934 -10.423 -8.126 1.00 1.27 H new ATOM 0 HD11 ILE A 23 -1.700 -10.563 -11.643 1.00 2.01 H new ATOM 0 HD12 ILE A 23 -2.305 -11.472 -10.238 1.00 2.01 H new ATOM 0 HD13 ILE A 23 -2.645 -9.732 -10.385 1.00 2.01 H new ATOM 339 N LEU A 24 1.070 -8.178 -6.466 1.00 0.89 N ATOM 340 CA LEU A 24 2.440 -7.798 -6.210 1.00 0.89 C ATOM 341 C LEU A 24 3.393 -8.646 -7.042 1.00 1.07 C ATOM 342 O LEU A 24 3.025 -9.683 -7.589 1.00 1.21 O ATOM 343 CB LEU A 24 2.730 -7.985 -4.715 1.00 0.88 C ATOM 344 CG LEU A 24 2.198 -6.831 -3.869 1.00 0.62 C ATOM 345 CD1 LEU A 24 2.351 -7.132 -2.379 1.00 0.59 C ATOM 346 CD2 LEU A 24 2.917 -5.516 -4.166 1.00 0.66 C ATOM 0 H LEU A 24 0.592 -8.576 -5.658 1.00 0.89 H new ATOM 0 HA LEU A 24 2.588 -6.754 -6.488 1.00 0.89 H new ATOM 0 HB2 LEU A 24 2.281 -8.918 -4.375 1.00 0.88 H new ATOM 0 HB3 LEU A 24 3.806 -8.076 -4.565 1.00 0.88 H new ATOM 0 HG LEU A 24 1.145 -6.725 -4.129 1.00 0.62 H new ATOM 0 HD11 LEU A 24 1.965 -6.295 -1.797 1.00 0.59 H new ATOM 0 HD12 LEU A 24 1.793 -8.035 -2.131 1.00 0.59 H new ATOM 0 HD13 LEU A 24 3.405 -7.281 -2.144 1.00 0.59 H new ATOM 0 HD21 LEU A 24 2.503 -4.726 -3.540 1.00 0.66 H new ATOM 0 HD22 LEU A 24 3.981 -5.627 -3.955 1.00 0.66 H new ATOM 0 HD23 LEU A 24 2.781 -5.256 -5.216 1.00 0.66 H new ATOM 410 N ASP A 29 11.404 -4.781 -3.576 1.00 0.59 N ATOM 411 CA ASP A 29 11.139 -4.425 -2.193 1.00 0.60 C ATOM 412 C ASP A 29 9.729 -3.849 -2.077 1.00 0.60 C ATOM 413 O ASP A 29 9.195 -3.211 -2.987 1.00 0.83 O ATOM 414 CB ASP A 29 12.186 -3.434 -1.655 1.00 0.89 C ATOM 415 CG ASP A 29 13.156 -4.107 -0.680 1.00 1.38 C ATOM 416 OD1 ASP A 29 13.720 -5.157 -1.054 1.00 2.51 O ATOM 417 OD2 ASP A 29 13.299 -3.583 0.447 1.00 1.82 O ATOM 0 HA ASP A 29 11.209 -5.325 -1.582 1.00 0.60 H new ATOM 0 HB2 ASP A 29 12.745 -3.008 -2.488 1.00 0.89 H new ATOM 0 HB3 ASP A 29 11.681 -2.608 -1.154 1.00 0.89 H new ATOM 422 N VAL A 30 9.109 -4.062 -0.921 1.00 0.61 N ATOM 423 CA VAL A 30 7.784 -3.579 -0.622 1.00 0.56 C ATOM 424 C VAL A 30 7.782 -2.810 0.681 1.00 0.55 C ATOM 425 O VAL A 30 8.783 -2.741 1.392 1.00 0.61 O ATOM 426 CB VAL A 30 6.811 -4.749 -0.591 1.00 0.56 C ATOM 427 CG1 VAL A 30 6.672 -5.296 -1.995 1.00 0.62 C ATOM 428 CG2 VAL A 30 7.258 -5.854 0.354 1.00 0.60 C ATOM 0 H VAL A 30 9.531 -4.588 -0.155 1.00 0.61 H new ATOM 0 HA VAL A 30 7.462 -2.890 -1.402 1.00 0.56 H new ATOM 0 HB VAL A 30 5.853 -4.386 -0.219 1.00 0.56 H new ATOM 0 HG11 VAL A 30 5.977 -6.136 -1.991 1.00 0.62 H new ATOM 0 HG12 VAL A 30 6.293 -4.515 -2.654 1.00 0.62 H new ATOM 0 HG13 VAL A 30 7.645 -5.632 -2.353 1.00 0.62 H new ATOM 0 HG21 VAL A 30 6.529 -6.664 0.338 1.00 0.60 H new ATOM 0 HG22 VAL A 30 8.229 -6.234 0.036 1.00 0.60 H new ATOM 0 HG23 VAL A 30 7.337 -5.457 1.366 1.00 0.60 H new ATOM 438 N ARG A 31 6.657 -2.167 0.975 1.00 0.52 N ATOM 439 CA ARG A 31 6.625 -1.190 2.034 1.00 0.73 C ATOM 440 C ARG A 31 5.191 -1.068 2.518 1.00 0.66 C ATOM 441 O ARG A 31 4.316 -0.606 1.792 1.00 0.88 O ATOM 442 CB ARG A 31 7.201 0.126 1.502 1.00 0.91 C ATOM 443 CG ARG A 31 7.792 1.048 2.566 1.00 1.32 C ATOM 444 CD ARG A 31 6.741 1.336 3.627 1.00 3.24 C ATOM 445 NE ARG A 31 7.080 2.499 4.456 1.00 4.21 N ATOM 446 CZ ARG A 31 7.942 2.514 5.479 1.00 4.69 C ATOM 447 NH1 ARG A 31 8.643 1.421 5.781 1.00 4.65 N ATOM 448 NH2 ARG A 31 8.103 3.628 6.194 1.00 5.63 N ATOM 0 H ARG A 31 5.768 -2.309 0.495 1.00 0.52 H new ATOM 0 HA ARG A 31 7.236 -1.483 2.888 1.00 0.73 H new ATOM 0 HB2 ARG A 31 7.976 -0.103 0.770 1.00 0.91 H new ATOM 0 HB3 ARG A 31 6.413 0.663 0.974 1.00 0.91 H new ATOM 0 HG2 ARG A 31 8.666 0.582 3.021 1.00 1.32 H new ATOM 0 HG3 ARG A 31 8.128 1.979 2.110 1.00 1.32 H new ATOM 0 HD2 ARG A 31 5.779 1.507 3.143 1.00 3.24 H new ATOM 0 HD3 ARG A 31 6.625 0.460 4.266 1.00 3.24 H new ATOM 0 HE ARG A 31 6.615 3.378 4.231 1.00 4.21 H new ATOM 0 HH11 ARG A 31 8.523 0.570 5.231 1.00 4.65 H new ATOM 0 HH12 ARG A 31 9.299 1.436 6.562 1.00 4.65 H new ATOM 0 HH21 ARG A 31 7.570 4.465 5.960 1.00 5.63 H new ATOM 0 HH22 ARG A 31 8.759 3.643 6.975 1.00 5.63 H new ATOM 462 N ARG A 32 4.936 -1.482 3.756 1.00 0.54 N ATOM 463 CA ARG A 32 3.618 -1.307 4.330 1.00 0.52 C ATOM 464 C ARG A 32 3.366 0.148 4.685 1.00 0.53 C ATOM 465 O ARG A 32 4.299 0.912 4.923 1.00 0.69 O ATOM 466 CB ARG A 32 3.401 -2.226 5.541 1.00 0.61 C ATOM 467 CG ARG A 32 4.527 -2.166 6.582 1.00 1.00 C ATOM 468 CD ARG A 32 5.465 -3.374 6.432 1.00 1.85 C ATOM 469 NE ARG A 32 6.658 -3.253 7.283 1.00 2.52 N ATOM 470 CZ ARG A 32 6.683 -3.422 8.612 1.00 2.30 C ATOM 471 NH1 ARG A 32 5.571 -3.749 9.269 1.00 2.56 N ATOM 472 NH2 ARG A 32 7.827 -3.259 9.279 1.00 3.05 N ATOM 0 H ARG A 32 5.616 -1.933 4.368 1.00 0.54 H new ATOM 0 HA ARG A 32 2.889 -1.596 3.573 1.00 0.52 H new ATOM 0 HB2 ARG A 32 2.461 -1.959 6.023 1.00 0.61 H new ATOM 0 HB3 ARG A 32 3.299 -3.253 5.191 1.00 0.61 H new ATOM 0 HG2 ARG A 32 5.093 -1.242 6.461 1.00 1.00 H new ATOM 0 HG3 ARG A 32 4.102 -2.151 7.586 1.00 1.00 H new ATOM 0 HD2 ARG A 32 4.926 -4.286 6.690 1.00 1.85 H new ATOM 0 HD3 ARG A 32 5.771 -3.469 5.390 1.00 1.85 H new ATOM 0 HE ARG A 32 7.539 -3.021 6.824 1.00 2.52 H new ATOM 0 HH11 ARG A 32 4.695 -3.872 8.760 1.00 2.56 H new ATOM 0 HH12 ARG A 32 5.595 -3.877 10.281 1.00 2.56 H new ATOM 0 HH21 ARG A 32 8.678 -3.007 8.777 1.00 3.05 H new ATOM 0 HH22 ARG A 32 7.850 -3.387 10.291 1.00 3.05 H new ATOM 486 N LEU A 33 2.093 0.527 4.734 1.00 0.41 N ATOM 487 CA LEU A 33 1.701 1.848 5.170 1.00 0.51 C ATOM 488 C LEU A 33 2.065 1.939 6.645 1.00 0.64 C ATOM 489 O LEU A 33 1.914 0.949 7.358 1.00 0.74 O ATOM 490 CB LEU A 33 0.187 2.005 4.987 1.00 0.69 C ATOM 491 CG LEU A 33 -0.225 2.052 3.521 1.00 0.49 C ATOM 492 CD1 LEU A 33 -1.651 1.527 3.355 1.00 1.19 C ATOM 493 CD2 LEU A 33 -0.122 3.476 2.972 1.00 1.04 C ATOM 0 H LEU A 33 1.313 -0.075 4.472 1.00 0.41 H new ATOM 0 HA LEU A 33 2.198 2.632 4.599 1.00 0.51 H new ATOM 0 HB2 LEU A 33 -0.322 1.175 5.477 1.00 0.69 H new ATOM 0 HB3 LEU A 33 -0.142 2.918 5.482 1.00 0.69 H new ATOM 0 HG LEU A 33 0.455 1.416 2.955 1.00 0.49 H new ATOM 0 HD11 LEU A 33 -1.933 1.566 2.303 1.00 1.19 H new ATOM 0 HD12 LEU A 33 -1.703 0.497 3.706 1.00 1.19 H new ATOM 0 HD13 LEU A 33 -2.336 2.144 3.937 1.00 1.19 H new ATOM 0 HD21 LEU A 33 -0.421 3.484 1.924 1.00 1.04 H new ATOM 0 HD22 LEU A 33 -0.778 4.134 3.542 1.00 1.04 H new ATOM 0 HD23 LEU A 33 0.907 3.826 3.058 1.00 1.04 H new ATOM 505 N PRO A 34 2.471 3.115 7.139 1.00 0.93 N ATOM 506 CA PRO A 34 2.779 3.293 8.549 1.00 1.25 C ATOM 507 C PRO A 34 1.568 3.038 9.458 1.00 1.22 C ATOM 508 O PRO A 34 1.738 2.887 10.662 1.00 1.50 O ATOM 509 CB PRO A 34 3.365 4.703 8.677 1.00 1.57 C ATOM 510 CG PRO A 34 2.976 5.430 7.385 1.00 1.41 C ATOM 511 CD PRO A 34 2.689 4.326 6.370 1.00 1.12 C ATOM 0 HA PRO A 34 3.502 2.554 8.893 1.00 1.25 H new ATOM 0 HB2 PRO A 34 2.964 5.216 9.551 1.00 1.57 H new ATOM 0 HB3 PRO A 34 4.448 4.668 8.796 1.00 1.57 H new ATOM 0 HG2 PRO A 34 2.100 6.061 7.537 1.00 1.41 H new ATOM 0 HG3 PRO A 34 3.781 6.080 7.042 1.00 1.41 H new ATOM 0 HD2 PRO A 34 1.813 4.568 5.769 1.00 1.12 H new ATOM 0 HD3 PRO A 34 3.525 4.204 5.681 1.00 1.12 H new ATOM 519 N CYS A 35 0.371 2.947 8.870 1.00 0.99 N ATOM 520 CA CYS A 35 -0.831 2.368 9.447 1.00 1.03 C ATOM 521 C CYS A 35 -0.525 0.962 9.982 1.00 1.33 C ATOM 522 O CYS A 35 -0.552 0.746 11.189 1.00 1.91 O ATOM 523 CB CYS A 35 -1.880 2.355 8.324 1.00 0.92 C ATOM 524 SG CYS A 35 -3.323 1.312 8.660 1.00 1.33 S ATOM 0 H CYS A 35 0.214 3.297 7.925 1.00 0.99 H new ATOM 0 HA CYS A 35 -1.205 2.941 10.296 1.00 1.03 H new ATOM 0 HB2 CYS A 35 -2.218 3.376 8.147 1.00 0.92 H new ATOM 0 HB3 CYS A 35 -1.406 2.013 7.404 1.00 0.92 H new ATOM 0 HG CYS A 35 -4.397 1.907 8.233 1.00 1.33 H new ATOM 529 N MET A 36 -0.288 0.005 9.076 1.00 1.02 N ATOM 530 CA MET A 36 -0.287 -1.433 9.297 1.00 1.13 C ATOM 531 C MET A 36 -0.405 -2.144 7.945 1.00 0.93 C ATOM 532 O MET A 36 0.505 -2.873 7.559 1.00 1.22 O ATOM 533 CB MET A 36 -1.413 -1.858 10.256 1.00 1.32 C ATOM 534 CG MET A 36 -0.879 -2.158 11.660 1.00 2.53 C ATOM 535 SD MET A 36 -2.121 -2.022 12.972 1.00 3.46 S ATOM 536 CE MET A 36 -1.145 -1.129 14.206 1.00 5.42 C ATOM 0 H MET A 36 -0.078 0.239 8.106 1.00 1.02 H new ATOM 0 HA MET A 36 0.650 -1.720 9.773 1.00 1.13 H new ATOM 0 HB2 MET A 36 -2.161 -1.067 10.313 1.00 1.32 H new ATOM 0 HB3 MET A 36 -1.913 -2.742 9.861 1.00 1.32 H new ATOM 0 HG2 MET A 36 -0.464 -3.166 11.671 1.00 2.53 H new ATOM 0 HG3 MET A 36 -0.059 -1.474 11.879 1.00 2.53 H new ATOM 0 HE1 MET A 36 -1.753 -0.954 15.094 1.00 5.42 H new ATOM 0 HE2 MET A 36 -0.270 -1.721 14.476 1.00 5.42 H new ATOM 0 HE3 MET A 36 -0.823 -0.173 13.793 1.00 5.42 H new ATOM 546 N HIS A 37 -1.513 -1.925 7.222 1.00 0.63 N ATOM 547 CA HIS A 37 -1.841 -2.626 5.992 1.00 0.52 C ATOM 548 C HIS A 37 -0.710 -2.479 4.959 1.00 0.30 C ATOM 549 O HIS A 37 -0.109 -1.408 4.890 1.00 0.42 O ATOM 550 CB HIS A 37 -3.140 -2.053 5.412 1.00 0.63 C ATOM 551 CG HIS A 37 -4.381 -1.973 6.303 1.00 0.86 C ATOM 552 ND1 HIS A 37 -5.035 -0.824 6.771 1.00 0.77 N ATOM 553 CD2 HIS A 37 -5.159 -3.040 6.650 1.00 1.21 C ATOM 554 CE1 HIS A 37 -6.204 -1.206 7.301 1.00 0.98 C ATOM 555 NE2 HIS A 37 -6.299 -2.544 7.257 1.00 1.23 N ATOM 0 H HIS A 37 -2.217 -1.237 7.491 1.00 0.63 H new ATOM 0 HA HIS A 37 -1.968 -3.685 6.218 1.00 0.52 H new ATOM 0 HB2 HIS A 37 -2.925 -1.045 5.057 1.00 0.63 H new ATOM 0 HB3 HIS A 37 -3.401 -2.650 4.538 1.00 0.63 H new ATOM 0 HD1 HIS A 37 -4.683 0.132 6.717 1.00 0.77 H new ATOM 0 HD2 HIS A 37 -4.927 -4.081 6.481 1.00 1.21 H new ATOM 0 HE1 HIS A 37 -6.954 -0.540 7.702 1.00 0.98 H new ATOM 563 N LEU A 38 -0.421 -3.495 4.135 1.00 0.27 N ATOM 564 CA LEU A 38 0.824 -3.514 3.344 1.00 0.25 C ATOM 565 C LEU A 38 0.615 -3.213 1.863 1.00 0.28 C ATOM 566 O LEU A 38 -0.463 -3.473 1.342 1.00 0.37 O ATOM 567 CB LEU A 38 1.546 -4.851 3.525 1.00 0.29 C ATOM 568 CG LEU A 38 2.896 -5.018 2.808 1.00 0.35 C ATOM 569 CD1 LEU A 38 3.840 -5.897 3.631 1.00 0.82 C ATOM 570 CD2 LEU A 38 2.770 -5.666 1.421 1.00 0.78 C ATOM 0 H LEU A 38 -1.022 -4.307 3.997 1.00 0.27 H new ATOM 0 HA LEU A 38 1.445 -2.705 3.729 1.00 0.25 H new ATOM 0 HB2 LEU A 38 1.707 -5.007 4.592 1.00 0.29 H new ATOM 0 HB3 LEU A 38 0.881 -5.644 3.184 1.00 0.29 H new ATOM 0 HG LEU A 38 3.287 -4.007 2.693 1.00 0.35 H new ATOM 0 HD11 LEU A 38 4.789 -6.002 3.106 1.00 0.82 H new ATOM 0 HD12 LEU A 38 4.012 -5.435 4.603 1.00 0.82 H new ATOM 0 HD13 LEU A 38 3.392 -6.881 3.771 1.00 0.82 H new ATOM 0 HD21 LEU A 38 3.758 -5.755 0.970 1.00 0.78 H new ATOM 0 HD22 LEU A 38 2.327 -6.657 1.521 1.00 0.78 H new ATOM 0 HD23 LEU A 38 2.136 -5.047 0.787 1.00 0.78 H new ATOM 582 N PHE A 39 1.658 -2.721 1.170 1.00 0.25 N ATOM 583 CA PHE A 39 1.626 -2.536 -0.277 1.00 0.23 C ATOM 584 C PHE A 39 3.023 -2.654 -0.881 1.00 0.23 C ATOM 585 O PHE A 39 4.007 -2.839 -0.172 1.00 0.36 O ATOM 586 CB PHE A 39 1.017 -1.169 -0.623 1.00 0.23 C ATOM 587 CG PHE A 39 -0.487 -1.207 -0.570 1.00 0.22 C ATOM 588 CD1 PHE A 39 -1.179 -1.990 -1.510 1.00 2.02 C ATOM 589 CD2 PHE A 39 -1.178 -0.591 0.483 1.00 2.07 C ATOM 590 CE1 PHE A 39 -2.568 -2.147 -1.403 1.00 2.04 C ATOM 591 CE2 PHE A 39 -2.570 -0.736 0.577 1.00 2.05 C ATOM 592 CZ PHE A 39 -3.268 -1.483 -0.388 1.00 0.25 C ATOM 0 H PHE A 39 2.539 -2.444 1.603 1.00 0.25 H new ATOM 0 HA PHE A 39 1.005 -3.324 -0.703 1.00 0.23 H new ATOM 0 HB2 PHE A 39 1.388 -0.417 0.074 1.00 0.23 H new ATOM 0 HB3 PHE A 39 1.340 -0.867 -1.619 1.00 0.23 H new ATOM 0 HD1 PHE A 39 -0.641 -2.470 -2.314 1.00 2.02 H new ATOM 0 HD2 PHE A 39 -0.642 -0.008 1.217 1.00 2.07 H new ATOM 0 HE1 PHE A 39 -3.097 -2.778 -2.102 1.00 2.04 H new ATOM 0 HE2 PHE A 39 -3.106 -0.273 1.392 1.00 2.05 H new ATOM 0 HZ PHE A 39 -4.345 -1.545 -0.346 1.00 0.25 H new ATOM 602 N HIS A 40 3.082 -2.521 -2.208 1.00 0.25 N ATOM 603 CA HIS A 40 4.294 -2.284 -2.987 1.00 0.43 C ATOM 604 C HIS A 40 5.048 -1.099 -2.403 1.00 0.43 C ATOM 605 O HIS A 40 4.415 -0.131 -1.992 1.00 0.30 O ATOM 606 CB HIS A 40 3.900 -1.874 -4.407 1.00 0.73 C ATOM 607 CG HIS A 40 4.018 -2.858 -5.519 1.00 0.58 C ATOM 608 ND1 HIS A 40 3.095 -2.869 -6.556 1.00 0.60 N ATOM 609 CD2 HIS A 40 5.106 -3.610 -5.851 1.00 0.63 C ATOM 610 CE1 HIS A 40 3.626 -3.647 -7.508 1.00 0.72 C ATOM 611 NE2 HIS A 40 4.821 -4.114 -7.101 1.00 0.75 N ATOM 0 H HIS A 40 2.248 -2.579 -2.792 1.00 0.25 H new ATOM 0 HA HIS A 40 4.900 -3.190 -2.976 1.00 0.43 H new ATOM 0 HB2 HIS A 40 2.862 -1.543 -4.374 1.00 0.73 H new ATOM 0 HB3 HIS A 40 4.503 -1.006 -4.675 1.00 0.73 H new ATOM 0 HD2 HIS A 40 5.997 -3.775 -5.263 1.00 0.63 H new ATOM 0 HE1 HIS A 40 3.165 -3.867 -8.459 1.00 0.72 H new ATOM 0 HE2 HIS A 40 5.421 -4.743 -7.635 1.00 0.75 H new ATOM 619 N GLN A 41 6.380 -1.091 -2.480 1.00 0.64 N ATOM 620 CA GLN A 41 7.117 0.074 -2.009 1.00 0.65 C ATOM 621 C GLN A 41 6.845 1.274 -2.895 1.00 0.60 C ATOM 622 O GLN A 41 6.376 2.306 -2.424 1.00 0.51 O ATOM 623 CB GLN A 41 8.625 -0.191 -1.894 1.00 0.70 C ATOM 624 CG GLN A 41 9.349 1.086 -1.434 1.00 0.85 C ATOM 625 CD GLN A 41 10.651 0.773 -0.705 1.00 1.16 C ATOM 626 OE1 GLN A 41 11.493 0.044 -1.204 1.00 2.32 O ATOM 627 NE2 GLN A 41 10.845 1.322 0.487 1.00 2.74 N ATOM 0 H GLN A 41 6.951 -1.851 -2.851 1.00 0.64 H new ATOM 0 HA GLN A 41 6.758 0.292 -1.003 1.00 0.65 H new ATOM 0 HB2 GLN A 41 8.808 -0.998 -1.185 1.00 0.70 H new ATOM 0 HB3 GLN A 41 9.020 -0.517 -2.856 1.00 0.70 H new ATOM 0 HG2 GLN A 41 9.560 1.715 -2.299 1.00 0.85 H new ATOM 0 HG3 GLN A 41 8.694 1.658 -0.777 1.00 0.85 H new ATOM 0 HE21 GLN A 41 10.132 1.929 0.891 1.00 2.74 H new ATOM 0 HE22 GLN A 41 11.707 1.137 0.999 1.00 2.74 H new ATOM 636 N VAL A 42 7.117 1.128 -4.187 1.00 0.68 N ATOM 637 CA VAL A 42 6.940 2.231 -5.129 1.00 0.69 C ATOM 638 C VAL A 42 5.509 2.760 -5.094 1.00 0.58 C ATOM 639 O VAL A 42 5.254 3.932 -5.364 1.00 0.57 O ATOM 640 CB VAL A 42 7.377 1.778 -6.534 1.00 0.85 C ATOM 641 CG1 VAL A 42 6.239 1.252 -7.418 1.00 0.85 C ATOM 642 CG2 VAL A 42 8.109 2.910 -7.257 1.00 1.06 C ATOM 0 H VAL A 42 7.459 0.263 -4.606 1.00 0.68 H new ATOM 0 HA VAL A 42 7.575 3.068 -4.837 1.00 0.69 H new ATOM 0 HB VAL A 42 8.046 0.933 -6.367 1.00 0.85 H new ATOM 0 HG11 VAL A 42 6.639 0.956 -8.388 1.00 0.85 H new ATOM 0 HG12 VAL A 42 5.775 0.390 -6.939 1.00 0.85 H new ATOM 0 HG13 VAL A 42 5.494 2.035 -7.556 1.00 0.85 H new ATOM 0 HG21 VAL A 42 8.411 2.573 -8.249 1.00 1.06 H new ATOM 0 HG22 VAL A 42 7.446 3.770 -7.352 1.00 1.06 H new ATOM 0 HG23 VAL A 42 8.993 3.195 -6.686 1.00 1.06 H new ATOM 652 N CYS A 43 4.569 1.883 -4.744 1.00 0.51 N ATOM 653 CA CYS A 43 3.181 2.283 -4.697 1.00 0.45 C ATOM 654 C CYS A 43 2.894 3.032 -3.413 1.00 0.38 C ATOM 655 O CYS A 43 2.106 3.962 -3.449 1.00 0.42 O ATOM 656 CB CYS A 43 2.297 1.061 -4.676 1.00 0.42 C ATOM 657 SG CYS A 43 2.269 0.332 -6.346 1.00 0.43 S ATOM 0 H CYS A 43 4.747 0.910 -4.495 1.00 0.51 H new ATOM 0 HA CYS A 43 2.987 2.906 -5.570 1.00 0.45 H new ATOM 0 HB2 CYS A 43 2.672 0.336 -3.953 1.00 0.42 H new ATOM 0 HB3 CYS A 43 1.288 1.330 -4.364 1.00 0.42 H new ATOM 0 HG CYS A 43 2.447 -0.953 -6.262 1.00 0.43 H new ATOM 662 N VAL A 44 3.453 2.627 -2.270 1.00 0.34 N ATOM 663 CA VAL A 44 3.197 3.332 -1.030 1.00 0.29 C ATOM 664 C VAL A 44 3.596 4.790 -1.201 1.00 0.32 C ATOM 665 O VAL A 44 3.001 5.661 -0.578 1.00 0.29 O ATOM 666 CB VAL A 44 3.941 2.639 0.124 1.00 0.31 C ATOM 667 CG1 VAL A 44 5.232 3.344 0.546 1.00 0.40 C ATOM 668 CG2 VAL A 44 3.003 2.507 1.319 1.00 0.29 C ATOM 0 H VAL A 44 4.077 1.824 -2.186 1.00 0.34 H new ATOM 0 HA VAL A 44 2.136 3.307 -0.780 1.00 0.29 H new ATOM 0 HB VAL A 44 4.244 1.659 -0.243 1.00 0.31 H new ATOM 0 HG11 VAL A 44 5.696 2.794 1.364 1.00 0.40 H new ATOM 0 HG12 VAL A 44 5.918 3.384 -0.300 1.00 0.40 H new ATOM 0 HG13 VAL A 44 5.002 4.357 0.875 1.00 0.40 H new ATOM 0 HG21 VAL A 44 3.526 2.016 2.140 1.00 0.29 H new ATOM 0 HG22 VAL A 44 2.677 3.497 1.637 1.00 0.29 H new ATOM 0 HG23 VAL A 44 2.134 1.913 1.036 1.00 0.29 H new ATOM 678 N ASP A 45 4.605 5.026 -2.043 1.00 0.39 N ATOM 679 CA ASP A 45 5.109 6.366 -2.312 1.00 0.42 C ATOM 680 C ASP A 45 4.094 7.157 -3.128 1.00 0.44 C ATOM 681 O ASP A 45 3.451 8.055 -2.593 1.00 0.44 O ATOM 682 CB ASP A 45 6.465 6.319 -3.019 1.00 0.51 C ATOM 683 CG ASP A 45 6.897 7.741 -3.376 1.00 0.63 C ATOM 684 OD1 ASP A 45 7.304 8.468 -2.441 1.00 1.75 O ATOM 685 OD2 ASP A 45 6.766 8.081 -4.572 1.00 1.88 O ATOM 0 H ASP A 45 5.092 4.291 -2.555 1.00 0.39 H new ATOM 0 HA ASP A 45 5.257 6.872 -1.358 1.00 0.42 H new ATOM 0 HB2 ASP A 45 7.209 5.852 -2.374 1.00 0.51 H new ATOM 0 HB3 ASP A 45 6.397 5.710 -3.920 1.00 0.51 H new ATOM 690 N GLN A 46 3.904 6.829 -4.411 1.00 0.51 N ATOM 691 CA GLN A 46 3.007 7.622 -5.250 1.00 0.57 C ATOM 692 C GLN A 46 1.589 7.655 -4.676 1.00 0.53 C ATOM 693 O GLN A 46 0.846 8.618 -4.875 1.00 0.61 O ATOM 694 CB GLN A 46 3.000 7.112 -6.694 1.00 0.68 C ATOM 695 CG GLN A 46 4.392 7.222 -7.326 1.00 1.24 C ATOM 696 CD GLN A 46 4.293 7.306 -8.847 1.00 1.55 C ATOM 697 OE1 GLN A 46 3.794 6.399 -9.501 1.00 1.47 O ATOM 698 NE2 GLN A 46 4.742 8.407 -9.437 1.00 2.90 N ATOM 0 H GLN A 46 4.348 6.039 -4.880 1.00 0.51 H new ATOM 0 HA GLN A 46 3.387 8.644 -5.257 1.00 0.57 H new ATOM 0 HB2 GLN A 46 2.669 6.074 -6.714 1.00 0.68 H new ATOM 0 HB3 GLN A 46 2.284 7.686 -7.282 1.00 0.68 H new ATOM 0 HG2 GLN A 46 4.902 8.105 -6.941 1.00 1.24 H new ATOM 0 HG3 GLN A 46 4.994 6.358 -7.044 1.00 1.24 H new ATOM 0 HE21 GLN A 46 5.155 9.153 -8.878 1.00 2.90 H new ATOM 0 HE22 GLN A 46 4.674 8.507 -10.450 1.00 2.90 H new ATOM 707 N TRP A 47 1.212 6.615 -3.935 1.00 0.45 N ATOM 708 CA TRP A 47 -0.017 6.612 -3.179 1.00 0.42 C ATOM 709 C TRP A 47 -0.012 7.721 -2.150 1.00 0.42 C ATOM 710 O TRP A 47 -0.902 8.549 -2.196 1.00 0.49 O ATOM 711 CB TRP A 47 -0.271 5.272 -2.503 1.00 0.39 C ATOM 712 CG TRP A 47 -1.618 5.199 -1.874 1.00 0.38 C ATOM 713 CD1 TRP A 47 -1.882 4.960 -0.571 1.00 0.36 C ATOM 714 CD2 TRP A 47 -2.906 5.418 -2.517 1.00 0.45 C ATOM 715 NE1 TRP A 47 -3.247 4.965 -0.383 1.00 0.41 N ATOM 716 CE2 TRP A 47 -3.920 5.175 -1.559 1.00 0.45 C ATOM 717 CE3 TRP A 47 -3.328 5.778 -3.813 1.00 0.52 C ATOM 718 CZ2 TRP A 47 -5.278 5.219 -1.870 1.00 0.53 C ATOM 719 CZ3 TRP A 47 -4.695 5.897 -4.123 1.00 0.60 C ATOM 720 CH2 TRP A 47 -5.676 5.581 -3.167 1.00 0.61 C ATOM 0 H TRP A 47 1.756 5.757 -3.849 1.00 0.45 H new ATOM 0 HA TRP A 47 -0.828 6.783 -3.887 1.00 0.42 H new ATOM 0 HB2 TRP A 47 -0.173 4.473 -3.238 1.00 0.39 H new ATOM 0 HB3 TRP A 47 0.491 5.101 -1.743 1.00 0.39 H new ATOM 0 HD1 TRP A 47 -1.143 4.792 0.199 1.00 0.36 H new ATOM 0 HE1 TRP A 47 -3.701 4.829 0.520 1.00 0.41 H new ATOM 0 HE3 TRP A 47 -2.591 5.965 -4.580 1.00 0.52 H new ATOM 0 HZ2 TRP A 47 -6.017 4.977 -1.121 1.00 0.53 H new ATOM 0 HZ3 TRP A 47 -4.994 6.234 -5.105 1.00 0.60 H new ATOM 0 HH2 TRP A 47 -6.724 5.616 -3.427 1.00 0.61 H new ATOM 731 N LEU A 48 0.964 7.765 -1.246 1.00 0.38 N ATOM 732 CA LEU A 48 1.102 8.826 -0.263 1.00 0.41 C ATOM 733 C LEU A 48 0.991 10.212 -0.903 1.00 0.52 C ATOM 734 O LEU A 48 0.369 11.100 -0.325 1.00 0.66 O ATOM 735 CB LEU A 48 2.428 8.637 0.491 1.00 0.33 C ATOM 736 CG LEU A 48 2.218 7.956 1.848 1.00 0.37 C ATOM 737 CD1 LEU A 48 3.565 7.522 2.429 1.00 0.45 C ATOM 738 CD2 LEU A 48 1.532 8.888 2.854 1.00 0.48 C ATOM 0 H LEU A 48 1.690 7.052 -1.179 1.00 0.38 H new ATOM 0 HA LEU A 48 0.281 8.764 0.451 1.00 0.41 H new ATOM 0 HB2 LEU A 48 3.109 8.039 -0.115 1.00 0.33 H new ATOM 0 HB3 LEU A 48 2.903 9.607 0.640 1.00 0.33 H new ATOM 0 HG LEU A 48 1.576 7.091 1.679 1.00 0.37 H new ATOM 0 HD11 LEU A 48 3.407 7.039 3.393 1.00 0.45 H new ATOM 0 HD12 LEU A 48 4.047 6.821 1.747 1.00 0.45 H new ATOM 0 HD13 LEU A 48 4.203 8.396 2.561 1.00 0.45 H new ATOM 0 HD21 LEU A 48 1.402 8.367 3.803 1.00 0.48 H new ATOM 0 HD22 LEU A 48 2.148 9.774 3.008 1.00 0.48 H new ATOM 0 HD23 LEU A 48 0.558 9.187 2.467 1.00 0.48 H new ATOM 750 N ILE A 49 1.575 10.409 -2.090 1.00 0.49 N ATOM 751 CA ILE A 49 1.453 11.652 -2.833 1.00 0.57 C ATOM 752 C ILE A 49 -0.009 11.936 -3.213 1.00 0.60 C ATOM 753 O ILE A 49 -0.435 13.088 -3.177 1.00 0.74 O ATOM 754 CB ILE A 49 2.378 11.594 -4.057 1.00 0.57 C ATOM 755 CG1 ILE A 49 3.835 11.294 -3.683 1.00 0.67 C ATOM 756 CG2 ILE A 49 2.284 12.873 -4.892 1.00 0.66 C ATOM 757 CD1 ILE A 49 4.439 12.330 -2.751 1.00 0.93 C ATOM 0 H ILE A 49 2.146 9.704 -2.557 1.00 0.49 H new ATOM 0 HA ILE A 49 1.765 12.486 -2.205 1.00 0.57 H new ATOM 0 HB ILE A 49 2.027 10.761 -4.666 1.00 0.57 H new ATOM 0 HG12 ILE A 49 3.887 10.314 -3.209 1.00 0.67 H new ATOM 0 HG13 ILE A 49 4.433 11.240 -4.593 1.00 0.67 H new ATOM 0 HG21 ILE A 49 2.952 12.797 -5.750 1.00 0.66 H new ATOM 0 HG22 ILE A 49 1.260 13.006 -5.240 1.00 0.66 H new ATOM 0 HG23 ILE A 49 2.573 13.728 -4.281 1.00 0.66 H new ATOM 0 HD11 ILE A 49 5.470 12.059 -2.525 1.00 0.93 H new ATOM 0 HD12 ILE A 49 4.418 13.308 -3.231 1.00 0.93 H new ATOM 0 HD13 ILE A 49 3.863 12.367 -1.826 1.00 0.93 H new ATOM 769 N THR A 50 -0.777 10.923 -3.621 1.00 0.56 N ATOM 770 CA THR A 50 -2.158 11.048 -4.018 1.00 0.71 C ATOM 771 C THR A 50 -3.064 11.009 -2.773 1.00 0.60 C ATOM 772 O THR A 50 -3.641 12.027 -2.394 1.00 0.64 O ATOM 773 CB THR A 50 -2.380 9.938 -5.061 1.00 0.90 C ATOM 774 OG1 THR A 50 -2.037 10.444 -6.329 1.00 1.73 O ATOM 775 CG2 THR A 50 -3.779 9.364 -5.099 1.00 2.59 C ATOM 0 H THR A 50 -0.431 9.965 -3.682 1.00 0.56 H new ATOM 0 HA THR A 50 -2.415 12.000 -4.482 1.00 0.71 H new ATOM 0 HB THR A 50 -1.742 9.105 -4.766 1.00 0.90 H new ATOM 0 HG1 THR A 50 -2.171 9.748 -7.006 1.00 1.73 H new ATOM 0 HG21 THR A 50 -3.834 8.590 -5.865 1.00 2.59 H new ATOM 0 HG22 THR A 50 -4.021 8.932 -4.128 1.00 2.59 H new ATOM 0 HG23 THR A 50 -4.491 10.156 -5.331 1.00 2.59 H new ATOM 783 N ASN A 51 -3.228 9.852 -2.131 1.00 0.56 N ATOM 784 CA ASN A 51 -4.036 9.693 -0.940 1.00 0.53 C ATOM 785 C ASN A 51 -3.170 9.736 0.317 1.00 0.53 C ATOM 786 O ASN A 51 -2.344 8.855 0.539 1.00 1.00 O ATOM 787 CB ASN A 51 -4.764 8.347 -1.000 1.00 0.82 C ATOM 788 CG ASN A 51 -6.140 8.490 -0.390 1.00 2.16 C ATOM 789 OD1 ASN A 51 -6.275 9.012 0.710 1.00 3.40 O ATOM 790 ND2 ASN A 51 -7.175 8.081 -1.112 1.00 2.60 N ATOM 0 H ASN A 51 -2.789 8.984 -2.439 1.00 0.56 H new ATOM 0 HA ASN A 51 -4.754 10.512 -0.897 1.00 0.53 H new ATOM 0 HB2 ASN A 51 -4.846 8.012 -2.034 1.00 0.82 H new ATOM 0 HB3 ASN A 51 -4.194 7.589 -0.463 1.00 0.82 H new ATOM 0 HD21 ASN A 51 -8.123 8.197 -0.755 1.00 2.60 H new ATOM 0 HD22 ASN A 51 -7.022 7.651 -2.024 1.00 2.60 H new ATOM 797 N LYS A 52 -3.420 10.693 1.213 1.00 0.50 N ATOM 798 CA LYS A 52 -2.744 10.715 2.510 1.00 0.57 C ATOM 799 C LYS A 52 -3.455 9.830 3.544 1.00 0.56 C ATOM 800 O LYS A 52 -3.252 9.998 4.745 1.00 0.61 O ATOM 801 CB LYS A 52 -2.586 12.165 2.995 1.00 0.80 C ATOM 802 CG LYS A 52 -3.914 12.870 3.314 1.00 2.51 C ATOM 803 CD LYS A 52 -4.192 14.043 2.372 1.00 3.06 C ATOM 804 CE LYS A 52 -5.472 14.743 2.839 1.00 4.80 C ATOM 805 NZ LYS A 52 -5.861 15.845 1.933 1.00 5.63 N ATOM 0 H LYS A 52 -4.080 11.457 1.066 1.00 0.50 H new ATOM 0 HA LYS A 52 -1.748 10.289 2.386 1.00 0.57 H new ATOM 0 HB2 LYS A 52 -1.960 12.172 3.887 1.00 0.80 H new ATOM 0 HB3 LYS A 52 -2.058 12.736 2.231 1.00 0.80 H new ATOM 0 HG2 LYS A 52 -4.730 12.151 3.245 1.00 2.51 H new ATOM 0 HG3 LYS A 52 -3.893 13.230 4.342 1.00 2.51 H new ATOM 0 HD2 LYS A 52 -3.354 14.741 2.377 1.00 3.06 H new ATOM 0 HD3 LYS A 52 -4.305 13.688 1.348 1.00 3.06 H new ATOM 0 HE2 LYS A 52 -6.283 14.017 2.896 1.00 4.80 H new ATOM 0 HE3 LYS A 52 -5.325 15.135 3.845 1.00 4.80 H new ATOM 0 HZ1 LYS A 52 -6.732 16.292 2.284 1.00 5.63 H new ATOM 0 HZ2 LYS A 52 -5.098 16.551 1.898 1.00 5.63 H new ATOM 0 HZ3 LYS A 52 -6.027 15.467 0.978 1.00 5.63 H new ATOM 819 N LYS A 53 -4.305 8.895 3.109 1.00 0.56 N ATOM 820 CA LYS A 53 -5.121 8.071 3.986 1.00 0.59 C ATOM 821 C LYS A 53 -4.993 6.634 3.540 1.00 0.58 C ATOM 822 O LYS A 53 -4.534 6.340 2.433 1.00 0.64 O ATOM 823 CB LYS A 53 -6.595 8.497 3.917 1.00 0.67 C ATOM 824 CG LYS A 53 -6.751 9.999 4.153 1.00 0.64 C ATOM 825 CD LYS A 53 -8.197 10.490 4.078 1.00 1.15 C ATOM 826 CE LYS A 53 -9.068 9.779 5.114 1.00 2.43 C ATOM 827 NZ LYS A 53 -10.475 10.211 5.044 1.00 3.22 N ATOM 0 H LYS A 53 -4.443 8.691 2.119 1.00 0.56 H new ATOM 0 HA LYS A 53 -4.779 8.188 5.014 1.00 0.59 H new ATOM 0 HB2 LYS A 53 -7.006 8.235 2.942 1.00 0.67 H new ATOM 0 HB3 LYS A 53 -7.170 7.948 4.663 1.00 0.67 H new ATOM 0 HG2 LYS A 53 -6.343 10.247 5.133 1.00 0.64 H new ATOM 0 HG3 LYS A 53 -6.156 10.537 3.415 1.00 0.64 H new ATOM 0 HD2 LYS A 53 -8.229 11.566 4.247 1.00 1.15 H new ATOM 0 HD3 LYS A 53 -8.595 10.312 3.079 1.00 1.15 H new ATOM 0 HE2 LYS A 53 -9.012 8.702 4.957 1.00 2.43 H new ATOM 0 HE3 LYS A 53 -8.678 9.976 6.112 1.00 2.43 H new ATOM 0 HZ1 LYS A 53 -11.030 9.704 5.763 1.00 3.22 H new ATOM 0 HZ2 LYS A 53 -10.533 11.234 5.219 1.00 3.22 H new ATOM 0 HZ3 LYS A 53 -10.857 9.999 4.100 1.00 3.22 H new ATOM 841 N CYS A 54 -5.411 5.728 4.414 1.00 0.55 N ATOM 842 CA CYS A 54 -5.245 4.325 4.101 1.00 0.53 C ATOM 843 C CYS A 54 -6.272 3.958 3.022 1.00 0.58 C ATOM 844 O CYS A 54 -7.438 4.329 3.159 1.00 0.68 O ATOM 845 CB CYS A 54 -5.508 3.532 5.372 1.00 0.60 C ATOM 846 SG CYS A 54 -4.969 1.832 5.105 1.00 0.68 S ATOM 0 H CYS A 54 -5.851 5.932 5.311 1.00 0.55 H new ATOM 0 HA CYS A 54 -4.242 4.106 3.736 1.00 0.53 H new ATOM 0 HB2 CYS A 54 -4.971 3.973 6.212 1.00 0.60 H new ATOM 0 HB3 CYS A 54 -6.568 3.559 5.623 1.00 0.60 H new ATOM 0 HG CYS A 54 -3.798 1.658 5.643 1.00 0.68 H new ATOM 851 N PRO A 55 -5.907 3.189 1.987 1.00 0.57 N ATOM 852 CA PRO A 55 -6.849 2.755 0.974 1.00 0.66 C ATOM 853 C PRO A 55 -7.835 1.726 1.543 1.00 0.76 C ATOM 854 O PRO A 55 -8.921 1.574 0.989 1.00 0.87 O ATOM 855 CB PRO A 55 -5.986 2.177 -0.149 1.00 0.62 C ATOM 856 CG PRO A 55 -4.765 1.651 0.573 1.00 0.70 C ATOM 857 CD PRO A 55 -4.608 2.582 1.765 1.00 0.52 C ATOM 0 HA PRO A 55 -7.472 3.571 0.608 1.00 0.66 H new ATOM 0 HB2 PRO A 55 -6.506 1.384 -0.686 1.00 0.62 H new ATOM 0 HB3 PRO A 55 -5.721 2.938 -0.883 1.00 0.62 H new ATOM 0 HG2 PRO A 55 -4.904 0.618 0.890 1.00 0.70 H new ATOM 0 HG3 PRO A 55 -3.883 1.672 -0.068 1.00 0.70 H new ATOM 0 HD2 PRO A 55 -4.281 2.031 2.647 1.00 0.52 H new ATOM 0 HD3 PRO A 55 -3.853 3.343 1.566 1.00 0.52 H new ATOM 865 N ILE A 56 -7.485 1.031 2.637 1.00 0.79 N ATOM 866 CA ILE A 56 -8.370 0.085 3.307 1.00 0.94 C ATOM 867 C ILE A 56 -8.993 0.736 4.538 1.00 1.12 C ATOM 868 O ILE A 56 -10.220 0.778 4.631 1.00 1.39 O ATOM 869 CB ILE A 56 -7.621 -1.206 3.666 1.00 0.82 C ATOM 870 CG1 ILE A 56 -7.102 -1.906 2.399 1.00 0.79 C ATOM 871 CG2 ILE A 56 -8.540 -2.167 4.428 1.00 0.94 C ATOM 872 CD1 ILE A 56 -5.577 -1.893 2.390 1.00 0.88 C ATOM 0 H ILE A 56 -6.570 1.116 3.080 1.00 0.79 H new ATOM 0 HA ILE A 56 -9.175 -0.190 2.625 1.00 0.94 H new ATOM 0 HB ILE A 56 -6.776 -0.934 4.298 1.00 0.82 H new ATOM 0 HG12 ILE A 56 -7.466 -2.933 2.364 1.00 0.79 H new ATOM 0 HG13 ILE A 56 -7.484 -1.402 1.511 1.00 0.79 H new ATOM 0 HG21 ILE A 56 -7.992 -3.076 4.674 1.00 0.94 H new ATOM 0 HG22 ILE A 56 -8.883 -1.691 5.346 1.00 0.94 H new ATOM 0 HG23 ILE A 56 -9.399 -2.418 3.806 1.00 0.94 H new ATOM 0 HD11 ILE A 56 -5.214 -2.390 1.490 1.00 0.88 H new ATOM 0 HD12 ILE A 56 -5.222 -0.863 2.403 1.00 0.88 H new ATOM 0 HD13 ILE A 56 -5.203 -2.417 3.270 1.00 0.88 H new ATOM 884 N CYS A 57 -8.181 1.242 5.485 1.00 1.03 N ATOM 885 CA CYS A 57 -8.740 1.812 6.706 1.00 1.19 C ATOM 886 C CYS A 57 -9.658 3.007 6.339 1.00 0.86 C ATOM 887 O CYS A 57 -10.609 3.291 7.057 1.00 0.87 O ATOM 888 CB CYS A 57 -7.697 2.340 7.729 1.00 1.48 C ATOM 889 SG CYS A 57 -6.015 1.720 8.036 1.00 1.38 S ATOM 0 H CYS A 57 -7.163 1.265 5.424 1.00 1.03 H new ATOM 0 HA CYS A 57 -9.270 0.987 7.182 1.00 1.19 H new ATOM 0 HB2 CYS A 57 -7.571 3.395 7.487 1.00 1.48 H new ATOM 0 HB3 CYS A 57 -8.198 2.292 8.696 1.00 1.48 H new ATOM 0 HG CYS A 57 -5.319 1.794 6.941 1.00 1.38 H new ATOM 894 N ARG A 58 -9.341 3.746 5.259 1.00 0.76 N ATOM 895 CA ARG A 58 -9.951 5.024 4.845 1.00 0.82 C ATOM 896 C ARG A 58 -9.672 6.160 5.830 1.00 0.82 C ATOM 897 O ARG A 58 -10.355 7.187 5.797 1.00 0.91 O ATOM 898 CB ARG A 58 -11.453 4.870 4.512 1.00 0.94 C ATOM 899 CG ARG A 58 -11.692 4.518 3.041 1.00 1.21 C ATOM 900 CD ARG A 58 -10.861 3.306 2.627 1.00 3.57 C ATOM 901 NE ARG A 58 -11.488 2.554 1.535 1.00 4.89 N ATOM 902 CZ ARG A 58 -12.508 1.701 1.683 1.00 6.42 C ATOM 903 NH1 ARG A 58 -12.924 1.360 2.904 1.00 7.34 N ATOM 904 NH2 ARG A 58 -13.114 1.198 0.606 1.00 7.39 N ATOM 0 H ARG A 58 -8.609 3.449 4.614 1.00 0.76 H new ATOM 0 HA ARG A 58 -9.460 5.316 3.917 1.00 0.82 H new ATOM 0 HB2 ARG A 58 -11.884 4.093 5.143 1.00 0.94 H new ATOM 0 HB3 ARG A 58 -11.972 5.799 4.749 1.00 0.94 H new ATOM 0 HG2 ARG A 58 -12.750 4.310 2.880 1.00 1.21 H new ATOM 0 HG3 ARG A 58 -11.436 5.371 2.413 1.00 1.21 H new ATOM 0 HD2 ARG A 58 -9.869 3.636 2.317 1.00 3.57 H new ATOM 0 HD3 ARG A 58 -10.724 2.650 3.487 1.00 3.57 H new ATOM 0 HE ARG A 58 -11.119 2.691 0.594 1.00 4.89 H new ATOM 0 HH11 ARG A 58 -12.464 1.750 3.727 1.00 7.34 H new ATOM 0 HH12 ARG A 58 -13.702 0.710 3.015 1.00 7.34 H new ATOM 0 HH21 ARG A 58 -12.799 1.464 -0.327 1.00 7.39 H new ATOM 0 HH22 ARG A 58 -13.892 0.547 0.716 1.00 7.39 H new ATOM 918 N VAL A 59 -8.606 6.055 6.627 1.00 0.74 N ATOM 919 CA VAL A 59 -8.273 7.079 7.604 1.00 0.76 C ATOM 920 C VAL A 59 -6.857 7.556 7.414 1.00 0.68 C ATOM 921 O VAL A 59 -5.985 6.808 6.984 1.00 0.66 O ATOM 922 CB VAL A 59 -8.464 6.595 9.038 1.00 0.81 C ATOM 923 CG1 VAL A 59 -9.714 5.735 9.136 1.00 0.87 C ATOM 924 CG2 VAL A 59 -7.268 5.846 9.623 1.00 0.81 C ATOM 0 H VAL A 59 -7.960 5.266 6.610 1.00 0.74 H new ATOM 0 HA VAL A 59 -8.962 7.907 7.437 1.00 0.76 H new ATOM 0 HB VAL A 59 -8.569 7.498 9.640 1.00 0.81 H new ATOM 0 HG11 VAL A 59 -9.842 5.394 10.164 1.00 0.87 H new ATOM 0 HG12 VAL A 59 -10.583 6.321 8.837 1.00 0.87 H new ATOM 0 HG13 VAL A 59 -9.615 4.872 8.477 1.00 0.87 H new ATOM 0 HG21 VAL A 59 -7.494 5.540 10.644 1.00 0.81 H new ATOM 0 HG22 VAL A 59 -7.060 4.964 9.018 1.00 0.81 H new ATOM 0 HG23 VAL A 59 -6.395 6.499 9.625 1.00 0.81 H new ATOM 934 N ASP A 60 -6.622 8.806 7.756 1.00 0.64 N ATOM 935 CA ASP A 60 -5.323 9.402 7.675 1.00 0.57 C ATOM 936 C ASP A 60 -4.481 8.727 8.739 1.00 0.63 C ATOM 937 O ASP A 60 -4.876 8.688 9.901 1.00 0.70 O ATOM 938 CB ASP A 60 -5.394 10.920 7.927 1.00 0.53 C ATOM 939 CG ASP A 60 -6.546 11.640 7.202 1.00 0.58 C ATOM 940 OD1 ASP A 60 -7.720 11.284 7.470 1.00 1.70 O ATOM 941 OD2 ASP A 60 -6.253 12.489 6.330 1.00 1.57 O ATOM 0 H ASP A 60 -7.344 9.438 8.102 1.00 0.64 H new ATOM 0 HA ASP A 60 -4.894 9.269 6.682 1.00 0.57 H new ATOM 0 HB2 ASP A 60 -5.493 11.092 8.999 1.00 0.53 H new ATOM 0 HB3 ASP A 60 -4.451 11.370 7.618 1.00 0.53 H new ATOM 946 N ILE A 61 -3.342 8.169 8.342 1.00 0.66 N ATOM 947 CA ILE A 61 -2.466 7.447 9.243 1.00 0.79 C ATOM 948 C ILE A 61 -2.123 8.253 10.503 1.00 0.83 C ATOM 949 O ILE A 61 -1.927 7.673 11.566 1.00 0.98 O ATOM 950 CB ILE A 61 -1.216 6.990 8.488 1.00 0.85 C ATOM 951 CG1 ILE A 61 -1.612 6.241 7.203 1.00 0.89 C ATOM 952 CG2 ILE A 61 -0.436 6.052 9.400 1.00 1.00 C ATOM 953 CD1 ILE A 61 -1.417 7.109 5.961 1.00 0.83 C ATOM 0 H ILE A 61 -3.004 8.208 7.381 1.00 0.66 H new ATOM 0 HA ILE A 61 -2.997 6.565 9.601 1.00 0.79 H new ATOM 0 HB ILE A 61 -0.612 7.854 8.211 1.00 0.85 H new ATOM 0 HG12 ILE A 61 -1.014 5.334 7.111 1.00 0.89 H new ATOM 0 HG13 ILE A 61 -2.654 5.930 7.270 1.00 0.89 H new ATOM 0 HG21 ILE A 61 0.463 5.709 8.887 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -0.155 6.581 10.311 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -1.057 5.194 9.656 1.00 1.00 H new ATOM 0 HD11 ILE A 61 -1.707 6.546 5.074 1.00 0.83 H new ATOM 0 HD12 ILE A 61 -2.035 8.003 6.041 1.00 0.83 H new ATOM 0 HD13 ILE A 61 -0.369 7.398 5.880 1.00 0.83 H new