USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 148:sc= -0.363 (180deg=-1.43!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -33:sc= -0.162! USER MOD Single : A 17 ASN : amide:sc= -10.7! C(o=-11!,f=-21!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 172:sc= -2.39! (180deg=-2.61!) USER MOD Single : A 25 ASN : amide:sc= -0.0364 X(o=-0.036,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -114:sc= -0.289 (180deg=-0.617) USER MOD Single : A 31 SER OG : rot 180:sc= 0.133 USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 4 -3.519 -3.885 -3.128 1.00 0.00 N ATOM 52 CA LYS A 4 -2.780 -2.881 -2.371 1.00 0.00 C ATOM 53 C LYS A 4 -2.117 -1.865 -3.297 1.00 0.00 C ATOM 54 O LYS A 4 -0.893 -1.820 -3.402 1.00 0.00 O ATOM 55 CB LYS A 4 -1.720 -3.552 -1.498 1.00 0.00 C ATOM 56 CG LYS A 4 -2.297 -4.258 -0.285 1.00 0.00 C ATOM 57 CD LYS A 4 -2.203 -5.768 -0.417 1.00 0.00 C ATOM 58 CE LYS A 4 -0.965 -6.312 0.276 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.870 -5.846 1.688 1.00 0.00 N ATOM 0 HA LYS A 4 -3.491 -2.352 -1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.167 -4.273 -2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.005 -2.800 -1.165 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.765 -3.937 0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.340 -3.968 -0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.093 -6.228 0.012 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.180 -6.041 -1.472 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.985 -7.402 0.254 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.076 -5.999 -0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.409 -6.578 2.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.310 -4.971 1.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.825 -5.663 2.058 1.00 0.00 H new ATOM 73 N LEU A 5 -2.926 -1.060 -3.980 1.00 0.00 N ATOM 74 CA LEU A 5 -2.392 -0.061 -4.900 1.00 0.00 C ATOM 75 C LEU A 5 -3.039 1.335 -4.768 1.00 0.00 C ATOM 76 O LEU A 5 -2.806 2.183 -5.630 1.00 0.00 O ATOM 77 CB LEU A 5 -2.546 -0.554 -6.338 1.00 0.00 C ATOM 78 CG LEU A 5 -3.897 -1.192 -6.659 1.00 0.00 C ATOM 79 CD1 LEU A 5 -4.791 -0.208 -7.398 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.704 -2.460 -7.475 1.00 0.00 C ATOM 0 H LEU A 5 -3.944 -1.079 -3.915 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.342 0.061 -4.633 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.388 0.287 -7.014 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.760 -1.280 -6.544 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.385 -1.458 -5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.748 -0.680 -7.618 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.955 0.672 -6.776 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.311 0.090 -8.330 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.676 -2.902 -7.695 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.195 -2.218 -8.408 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.103 -3.170 -6.907 1.00 0.00 H new ATOM 92 N PRO A 6 -3.848 1.634 -3.718 1.00 0.00 N ATOM 93 CA PRO A 6 -4.456 2.960 -3.581 1.00 0.00 C ATOM 94 C PRO A 6 -3.497 3.972 -2.963 1.00 0.00 C ATOM 95 O PRO A 6 -2.295 3.723 -2.871 1.00 0.00 O ATOM 96 CB PRO A 6 -5.637 2.707 -2.653 1.00 0.00 C ATOM 97 CG PRO A 6 -5.206 1.571 -1.790 1.00 0.00 C ATOM 98 CD PRO A 6 -4.229 0.751 -2.596 1.00 0.00 C ATOM 0 HA PRO A 6 -4.737 3.386 -4.544 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.869 3.590 -2.058 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.536 2.457 -3.216 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.740 1.937 -0.875 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.063 0.967 -1.492 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.361 0.468 -2.000 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.685 -0.172 -2.954 1.00 0.00 H new ATOM 106 N ASP A 7 -4.031 5.114 -2.536 1.00 0.00 N ATOM 107 CA ASP A 7 -3.207 6.152 -1.924 1.00 0.00 C ATOM 108 C ASP A 7 -4.063 7.250 -1.296 1.00 0.00 C ATOM 109 O ASP A 7 -3.712 7.798 -0.251 1.00 0.00 O ATOM 110 CB ASP A 7 -2.257 6.758 -2.958 1.00 0.00 C ATOM 111 CG ASP A 7 -2.938 7.027 -4.286 1.00 0.00 C ATOM 112 OD1 ASP A 7 -3.714 8.002 -4.370 1.00 0.00 O ATOM 113 OD2 ASP A 7 -2.695 6.261 -5.242 1.00 0.00 O ATOM 0 H ASP A 7 -5.023 5.343 -2.602 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.623 5.684 -1.131 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.848 7.690 -2.568 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.417 6.082 -3.115 1.00 0.00 H new ATOM 168 N LEU A 11 -7.474 3.656 1.594 1.00 0.00 N ATOM 169 CA LEU A 11 -6.273 3.454 2.395 1.00 0.00 C ATOM 170 C LEU A 11 -6.584 2.787 3.731 1.00 0.00 C ATOM 171 O LEU A 11 -6.556 3.432 4.778 1.00 0.00 O ATOM 172 CB LEU A 11 -5.562 4.786 2.633 1.00 0.00 C ATOM 173 CG LEU A 11 -6.454 6.028 2.545 1.00 0.00 C ATOM 174 CD1 LEU A 11 -7.228 6.227 3.841 1.00 0.00 C ATOM 175 CD2 LEU A 11 -5.619 7.259 2.227 1.00 0.00 C ATOM 0 HA LEU A 11 -5.618 2.787 1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.099 4.761 3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.757 4.885 1.905 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.172 5.879 1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.855 7.114 3.758 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.855 5.355 4.028 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.528 6.354 4.667 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.267 8.133 2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.878 7.409 3.013 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.112 7.118 1.272 1.00 0.00 H new ATOM 187 N ILE A 12 -6.845 1.485 3.692 1.00 0.00 N ATOM 188 CA ILE A 12 -7.117 0.732 4.911 1.00 0.00 C ATOM 189 C ILE A 12 -5.845 0.071 5.413 1.00 0.00 C ATOM 190 O ILE A 12 -5.437 -0.972 4.904 1.00 0.00 O ATOM 191 CB ILE A 12 -8.199 -0.367 4.754 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.357 -0.848 3.307 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.529 0.115 5.296 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.510 -2.061 2.988 1.00 0.00 C ATOM 0 H ILE A 12 -6.874 0.932 2.835 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.498 1.466 5.621 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.859 -1.224 5.336 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.405 -1.085 3.122 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.089 -0.037 2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.276 -0.670 5.177 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.424 0.359 6.353 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.845 1.003 4.748 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.667 -2.351 1.949 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.458 -1.821 3.143 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.794 -2.885 3.642 1.00 0.00 H new ATOM 206 N ARG A 13 -5.225 0.674 6.419 1.00 0.00 N ATOM 207 CA ARG A 13 -4.004 0.126 6.990 1.00 0.00 C ATOM 208 C ARG A 13 -4.172 -1.365 7.259 1.00 0.00 C ATOM 209 O ARG A 13 -3.190 -2.102 7.343 1.00 0.00 O ATOM 210 CB ARG A 13 -3.641 0.858 8.284 1.00 0.00 C ATOM 211 CG ARG A 13 -2.290 1.553 8.232 1.00 0.00 C ATOM 212 CD ARG A 13 -1.164 0.617 8.642 1.00 0.00 C ATOM 213 NE ARG A 13 -1.217 0.286 10.065 1.00 0.00 N ATOM 214 CZ ARG A 13 -0.487 -0.673 10.624 1.00 0.00 C ATOM 215 NH1 ARG A 13 0.344 -1.392 9.883 1.00 0.00 N ATOM 216 NH2 ARG A 13 -0.587 -0.917 11.925 1.00 0.00 N ATOM 0 H ARG A 13 -5.546 1.539 6.854 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.194 0.266 6.274 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.412 1.597 8.502 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.641 0.144 9.108 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.108 1.922 7.222 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.301 2.421 8.891 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.222 -0.299 8.054 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.205 1.082 8.413 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.849 0.820 10.661 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.424 -1.209 8.883 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.904 -2.128 10.313 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.226 -0.367 12.499 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.025 -1.654 12.350 1.00 0.00 H new ATOM 230 N SER A 14 -5.432 -1.793 7.392 1.00 0.00 N ATOM 231 CA SER A 14 -5.765 -3.191 7.646 1.00 0.00 C ATOM 232 C SER A 14 -4.680 -4.124 7.140 1.00 0.00 C ATOM 233 O SER A 14 -3.804 -4.546 7.895 1.00 0.00 O ATOM 234 CB SER A 14 -7.099 -3.541 6.986 1.00 0.00 C ATOM 235 OG SER A 14 -8.191 -3.126 7.789 1.00 0.00 O ATOM 0 H SER A 14 -6.244 -1.179 7.326 1.00 0.00 H new ATOM 0 HA SER A 14 -5.846 -3.322 8.725 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.161 -3.063 6.008 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.154 -4.617 6.819 1.00 0.00 H new ATOM 0 HG SER A 14 -9.032 -3.360 7.344 1.00 0.00 H new ATOM 241 N ARG A 15 -4.738 -4.437 5.857 1.00 0.00 N ATOM 242 CA ARG A 15 -3.752 -5.318 5.249 1.00 0.00 C ATOM 243 C ARG A 15 -4.033 -5.502 3.771 1.00 0.00 C ATOM 244 O ARG A 15 -3.807 -6.572 3.206 1.00 0.00 O ATOM 245 CB ARG A 15 -3.733 -6.673 5.959 1.00 0.00 C ATOM 246 CG ARG A 15 -4.843 -7.608 5.512 1.00 0.00 C ATOM 247 CD ARG A 15 -5.772 -7.960 6.663 1.00 0.00 C ATOM 248 NE ARG A 15 -7.091 -8.374 6.193 1.00 0.00 N ATOM 249 CZ ARG A 15 -7.335 -9.547 5.621 1.00 0.00 C ATOM 250 NH1 ARG A 15 -6.354 -10.425 5.461 1.00 0.00 N ATOM 251 NH2 ARG A 15 -8.559 -9.846 5.210 1.00 0.00 N ATOM 0 H ARG A 15 -5.455 -4.096 5.216 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.771 -4.855 5.357 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.771 -7.154 5.782 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.815 -6.512 7.034 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.415 -7.139 4.712 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.409 -8.520 5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.329 -8.762 7.254 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.876 -7.098 7.322 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.869 -7.725 6.311 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.411 -10.199 5.778 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.543 -11.326 5.021 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.317 -9.174 5.333 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.743 -10.748 4.771 1.00 0.00 H new ATOM 265 N SER A 16 -4.524 -4.443 3.153 1.00 0.00 N ATOM 266 CA SER A 16 -4.841 -4.474 1.728 1.00 0.00 C ATOM 267 C SER A 16 -4.984 -3.070 1.159 1.00 0.00 C ATOM 268 O SER A 16 -5.941 -2.782 0.441 1.00 0.00 O ATOM 269 CB SER A 16 -6.131 -5.257 1.487 1.00 0.00 C ATOM 270 OG SER A 16 -6.209 -6.389 2.338 1.00 0.00 O ATOM 0 H SER A 16 -4.713 -3.551 3.610 1.00 0.00 H new ATOM 0 HA SER A 16 -4.014 -4.969 1.219 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.991 -4.609 1.659 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.176 -5.577 0.446 1.00 0.00 H new ATOM 0 HG SER A 16 -5.309 -6.745 2.493 1.00 0.00 H new ATOM 276 N ASN A 17 -4.035 -2.198 1.476 1.00 0.00 N ATOM 277 CA ASN A 17 -4.079 -0.831 0.987 1.00 0.00 C ATOM 278 C ASN A 17 -2.774 -0.092 1.267 1.00 0.00 C ATOM 279 O ASN A 17 -2.014 -0.467 2.161 1.00 0.00 O ATOM 280 CB ASN A 17 -5.233 -0.096 1.652 1.00 0.00 C ATOM 281 CG ASN A 17 -6.305 0.337 0.669 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.545 1.528 0.482 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.957 -0.631 0.035 1.00 0.00 N ATOM 0 H ASN A 17 -3.231 -2.414 2.066 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.222 -0.861 -0.093 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.680 -0.741 2.408 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.847 0.782 2.170 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.688 -0.398 -0.637 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.726 -1.607 0.220 1.00 0.00 H new ATOM 290 N CYS A 18 -2.532 0.972 0.507 1.00 0.00 N ATOM 291 CA CYS A 18 -1.334 1.784 0.677 1.00 0.00 C ATOM 292 C CYS A 18 -1.710 3.249 0.862 1.00 0.00 C ATOM 293 O CYS A 18 -2.605 3.755 0.186 1.00 0.00 O ATOM 294 CB CYS A 18 -0.401 1.645 -0.529 1.00 0.00 C ATOM 295 SG CYS A 18 -0.799 0.259 -1.641 1.00 0.00 S ATOM 0 H CYS A 18 -3.154 1.292 -0.236 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.812 1.428 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.428 2.572 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.621 1.523 -0.169 1.00 0.00 H new ATOM 300 N PRO A 19 -1.034 3.958 1.778 1.00 0.00 N ATOM 301 CA PRO A 19 -1.313 5.369 2.035 1.00 0.00 C ATOM 302 C PRO A 19 -0.896 6.255 0.866 1.00 0.00 C ATOM 303 O PRO A 19 -0.544 5.761 -0.205 1.00 0.00 O ATOM 304 CB PRO A 19 -0.473 5.699 3.278 1.00 0.00 C ATOM 305 CG PRO A 19 -0.007 4.384 3.809 1.00 0.00 C ATOM 306 CD PRO A 19 0.046 3.455 2.631 1.00 0.00 C ATOM 0 HA PRO A 19 -2.379 5.548 2.175 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.371 6.339 3.022 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.065 6.234 4.021 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.973 4.478 4.276 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.689 4.008 4.572 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.012 3.494 2.127 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.119 2.418 2.925 1.00 0.00 H new ATOM 314 N LYS A 20 -0.936 7.562 1.084 1.00 0.00 N ATOM 315 CA LYS A 20 -0.561 8.525 0.054 1.00 0.00 C ATOM 316 C LYS A 20 0.946 8.517 -0.178 1.00 0.00 C ATOM 317 O LYS A 20 1.729 8.349 0.757 1.00 0.00 O ATOM 318 CB LYS A 20 -1.012 9.928 0.456 1.00 0.00 C ATOM 319 CG LYS A 20 -0.528 10.345 1.834 1.00 0.00 C ATOM 320 CD LYS A 20 -1.152 11.661 2.272 1.00 0.00 C ATOM 321 CE LYS A 20 -2.063 11.470 3.473 1.00 0.00 C ATOM 322 NZ LYS A 20 -3.222 12.405 3.451 1.00 0.00 N ATOM 0 H LYS A 20 -1.225 7.982 1.967 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.056 8.238 -0.874 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.648 10.644 -0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.101 9.972 0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.773 9.567 2.557 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.558 10.442 1.825 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.365 12.374 2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.721 12.088 1.446 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.427 10.443 3.492 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.492 11.623 4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.817 12.240 4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.877 13.386 3.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.783 12.243 2.590 1.00 0.00 H new ATOM 336 N GLY A 21 1.345 8.703 -1.431 1.00 0.00 N ATOM 337 CA GLY A 21 2.756 8.718 -1.767 1.00 0.00 C ATOM 338 C GLY A 21 3.542 7.664 -1.015 1.00 0.00 C ATOM 339 O GLY A 21 4.704 7.875 -0.667 1.00 0.00 O ATOM 0 H GLY A 21 0.715 8.844 -2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.873 8.558 -2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.169 9.702 -1.545 1.00 0.00 H new ATOM 343 N LYS A 22 2.907 6.526 -0.764 1.00 0.00 N ATOM 344 CA LYS A 22 3.545 5.433 -0.054 1.00 0.00 C ATOM 345 C LYS A 22 4.409 4.598 -0.985 1.00 0.00 C ATOM 346 O LYS A 22 4.755 5.029 -2.085 1.00 0.00 O ATOM 347 CB LYS A 22 2.493 4.560 0.621 1.00 0.00 C ATOM 348 CG LYS A 22 1.862 3.500 -0.273 1.00 0.00 C ATOM 349 CD LYS A 22 1.820 3.887 -1.752 1.00 0.00 C ATOM 350 CE LYS A 22 2.580 2.898 -2.626 1.00 0.00 C ATOM 351 NZ LYS A 22 2.509 1.507 -2.102 1.00 0.00 N ATOM 0 H LYS A 22 1.945 6.339 -1.045 1.00 0.00 H new ATOM 0 HA LYS A 22 4.195 5.860 0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.950 4.065 1.478 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.703 5.204 1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.419 2.569 -0.166 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.846 3.305 0.071 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.783 3.940 -2.083 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.246 4.883 -1.878 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.173 2.924 -3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.624 3.205 -2.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.923 0.853 -2.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.039 1.445 -1.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.516 1.250 -1.933 1.00 0.00 H new ATOM 365 N VAL A 23 4.773 3.410 -0.528 1.00 0.00 N ATOM 366 CA VAL A 23 5.612 2.526 -1.303 1.00 0.00 C ATOM 367 C VAL A 23 5.563 1.091 -0.797 1.00 0.00 C ATOM 368 O VAL A 23 5.967 0.804 0.326 1.00 0.00 O ATOM 369 CB VAL A 23 7.054 3.014 -1.265 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.320 3.915 -2.452 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.346 3.740 0.041 1.00 0.00 C ATOM 0 H VAL A 23 4.496 3.040 0.381 1.00 0.00 H new ATOM 0 HA VAL A 23 5.231 2.538 -2.324 1.00 0.00 H new ATOM 0 HB VAL A 23 7.719 2.152 -1.321 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.353 4.262 -2.421 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.151 3.360 -3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.648 4.772 -2.416 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.382 4.079 0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.682 4.599 0.136 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.183 3.062 0.879 1.00 0.00 H new ATOM 381 N TRP A 24 5.087 0.186 -1.631 1.00 0.00 N ATOM 382 CA TRP A 24 5.010 -1.209 -1.249 1.00 0.00 C ATOM 383 C TRP A 24 6.397 -1.800 -1.115 1.00 0.00 C ATOM 384 O TRP A 24 7.389 -1.203 -1.532 1.00 0.00 O ATOM 385 CB TRP A 24 4.198 -1.976 -2.270 1.00 0.00 C ATOM 386 CG TRP A 24 4.421 -3.458 -2.281 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.304 -4.153 -3.052 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.730 -4.426 -1.500 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.181 -5.500 -2.817 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.221 -5.692 -1.863 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.738 -4.343 -0.534 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.743 -6.864 -1.291 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.270 -5.504 0.042 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.766 -6.750 -0.342 1.00 0.00 C ATOM 0 H TRP A 24 4.750 0.391 -2.572 1.00 0.00 H new ATOM 0 HA TRP A 24 4.516 -1.284 -0.280 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.141 -1.785 -2.087 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.426 -1.583 -3.261 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.000 -3.708 -3.748 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.717 -6.235 -3.278 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.339 -3.384 -0.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.129 -7.829 -1.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.506 -5.448 0.804 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.370 -7.642 0.120 1.00 0.00 H new ATOM 405 N ASN A 25 6.457 -2.963 -0.502 1.00 0.00 N ATOM 406 CA ASN A 25 7.728 -3.629 -0.273 1.00 0.00 C ATOM 407 C ASN A 25 7.559 -5.114 0.033 1.00 0.00 C ATOM 408 O ASN A 25 7.260 -5.485 1.166 1.00 0.00 O ATOM 409 CB ASN A 25 8.454 -2.950 0.886 1.00 0.00 C ATOM 410 CG ASN A 25 9.916 -3.343 0.968 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.781 -2.686 0.390 1.00 0.00 O ATOM 412 ND2 ASN A 25 10.197 -4.423 1.688 1.00 0.00 N ATOM 0 H ASN A 25 5.643 -3.469 -0.152 1.00 0.00 H new ATOM 0 HA ASN A 25 8.311 -3.549 -1.190 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.378 -1.868 0.774 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.959 -3.209 1.822 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.163 -4.738 1.779 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.447 -4.937 2.150 1.00 0.00 H new ATOM 419 N GLY A 26 7.793 -5.947 -0.978 1.00 0.00 N ATOM 420 CA GLY A 26 7.718 -7.396 -0.833 1.00 0.00 C ATOM 421 C GLY A 26 6.408 -7.932 -0.278 1.00 0.00 C ATOM 422 O GLY A 26 5.817 -8.843 -0.857 1.00 0.00 O ATOM 0 H GLY A 26 8.039 -5.636 -1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.892 -7.851 -1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.529 -7.721 -0.181 1.00 0.00 H new ATOM 426 N PHE A 27 5.967 -7.399 0.852 1.00 0.00 N ATOM 427 CA PHE A 27 4.744 -7.862 1.484 1.00 0.00 C ATOM 428 C PHE A 27 4.085 -6.766 2.308 1.00 0.00 C ATOM 429 O PHE A 27 3.465 -7.044 3.335 1.00 0.00 O ATOM 430 CB PHE A 27 5.040 -9.066 2.383 1.00 0.00 C ATOM 431 CG PHE A 27 5.530 -10.275 1.638 1.00 0.00 C ATOM 432 CD1 PHE A 27 4.646 -11.073 0.929 1.00 0.00 C ATOM 433 CD2 PHE A 27 6.873 -10.616 1.649 1.00 0.00 C ATOM 434 CE1 PHE A 27 5.092 -12.187 0.246 1.00 0.00 C ATOM 435 CE2 PHE A 27 7.326 -11.730 0.968 1.00 0.00 C ATOM 436 CZ PHE A 27 6.434 -12.516 0.264 1.00 0.00 C ATOM 0 H PHE A 27 6.440 -6.644 1.349 1.00 0.00 H new ATOM 0 HA PHE A 27 4.055 -8.152 0.691 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.787 -8.780 3.123 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.135 -9.330 2.930 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.596 -10.821 0.911 1.00 0.00 H new ATOM 0 HD2 PHE A 27 7.574 -10.004 2.196 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.392 -12.801 -0.302 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.375 -11.986 0.986 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.785 -13.386 -0.271 1.00 0.00 H new ATOM 446 N ASP A 28 4.216 -5.520 1.866 1.00 0.00 N ATOM 447 CA ASP A 28 3.617 -4.403 2.607 1.00 0.00 C ATOM 448 C ASP A 28 3.487 -3.149 1.758 1.00 0.00 C ATOM 449 O ASP A 28 4.407 -2.788 1.041 1.00 0.00 O ATOM 450 CB ASP A 28 4.462 -4.073 3.818 1.00 0.00 C ATOM 451 CG ASP A 28 4.713 -5.273 4.709 1.00 0.00 C ATOM 452 OD1 ASP A 28 5.545 -6.127 4.335 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.078 -5.359 5.782 1.00 0.00 O ATOM 0 H ASP A 28 4.719 -5.256 1.019 1.00 0.00 H new ATOM 0 HA ASP A 28 2.619 -4.723 2.905 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.418 -3.666 3.488 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.968 -3.294 4.398 1.00 0.00 H new ATOM 458 N CYS A 29 2.335 -2.492 1.844 1.00 0.00 N ATOM 459 CA CYS A 29 2.078 -1.275 1.074 1.00 0.00 C ATOM 460 C CYS A 29 2.074 -0.059 1.986 1.00 0.00 C ATOM 461 O CYS A 29 1.060 0.241 2.609 1.00 0.00 O ATOM 462 CB CYS A 29 0.728 -1.378 0.380 1.00 0.00 C ATOM 463 SG CYS A 29 0.763 -1.015 -1.401 1.00 0.00 S ATOM 0 H CYS A 29 1.560 -2.781 2.441 1.00 0.00 H new ATOM 0 HA CYS A 29 2.869 -1.165 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.336 -2.385 0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.032 -0.692 0.864 1.00 0.00 H new ATOM 468 N LYS A 30 3.202 0.637 2.076 1.00 0.00 N ATOM 469 CA LYS A 30 3.287 1.801 2.943 1.00 0.00 C ATOM 470 C LYS A 30 4.482 2.686 2.608 1.00 0.00 C ATOM 471 O LYS A 30 5.413 2.259 1.939 1.00 0.00 O ATOM 472 CB LYS A 30 3.384 1.338 4.389 1.00 0.00 C ATOM 473 CG LYS A 30 2.229 1.812 5.243 1.00 0.00 C ATOM 474 CD LYS A 30 1.023 0.876 5.207 1.00 0.00 C ATOM 475 CE LYS A 30 1.422 -0.592 5.150 1.00 0.00 C ATOM 476 NZ LYS A 30 2.337 -0.965 6.263 1.00 0.00 N ATOM 0 H LYS A 30 4.058 0.418 1.566 1.00 0.00 H new ATOM 0 HA LYS A 30 2.388 2.398 2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.423 0.249 4.414 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.318 1.700 4.818 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.568 1.916 6.274 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.921 2.802 4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.408 1.047 6.091 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.408 1.115 4.340 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.527 -1.213 5.193 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.908 -0.799 4.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.270 -1.215 5.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.436 -0.161 6.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.945 -1.780 6.776 1.00 0.00 H new ATOM 490 N SER A 31 4.461 3.920 3.095 1.00 0.00 N ATOM 491 CA SER A 31 5.562 4.841 2.851 1.00 0.00 C ATOM 492 C SER A 31 6.899 4.135 3.056 1.00 0.00 C ATOM 493 O SER A 31 6.955 3.055 3.644 1.00 0.00 O ATOM 494 CB SER A 31 5.460 6.055 3.776 1.00 0.00 C ATOM 495 OG SER A 31 4.192 6.111 4.406 1.00 0.00 O ATOM 0 H SER A 31 3.701 4.303 3.656 1.00 0.00 H new ATOM 0 HA SER A 31 5.501 5.185 1.818 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.243 6.007 4.532 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.626 6.967 3.203 1.00 0.00 H new ATOM 0 HG SER A 31 4.153 6.895 4.993 1.00 0.00 H new ATOM 501 N PRO A 32 7.995 4.731 2.565 1.00 0.00 N ATOM 502 CA PRO A 32 9.332 4.147 2.690 1.00 0.00 C ATOM 503 C PRO A 32 9.869 4.204 4.110 1.00 0.00 C ATOM 504 O PRO A 32 10.617 3.325 4.537 1.00 0.00 O ATOM 505 CB PRO A 32 10.183 5.001 1.750 1.00 0.00 C ATOM 506 CG PRO A 32 9.482 6.316 1.695 1.00 0.00 C ATOM 507 CD PRO A 32 8.013 6.016 1.843 1.00 0.00 C ATOM 0 HA PRO A 32 9.335 3.086 2.440 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.200 5.110 2.126 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.255 4.549 0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.827 6.975 2.492 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.682 6.825 0.752 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.498 6.798 2.402 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.520 5.939 0.874 1.00 0.00 H new ATOM 515 N PHE A 33 9.477 5.234 4.840 1.00 0.00 N ATOM 516 CA PHE A 33 9.912 5.395 6.218 1.00 0.00 C ATOM 517 C PHE A 33 9.631 4.134 7.020 1.00 0.00 C ATOM 518 O PHE A 33 10.331 3.823 7.984 1.00 0.00 O ATOM 519 CB PHE A 33 9.184 6.566 6.860 1.00 0.00 C ATOM 520 CG PHE A 33 8.927 7.706 5.922 1.00 0.00 C ATOM 521 CD1 PHE A 33 9.975 8.328 5.267 1.00 0.00 C ATOM 522 CD2 PHE A 33 7.637 8.155 5.696 1.00 0.00 C ATOM 523 CE1 PHE A 33 9.742 9.378 4.402 1.00 0.00 C ATOM 524 CE2 PHE A 33 7.396 9.205 4.834 1.00 0.00 C ATOM 525 CZ PHE A 33 8.449 9.818 4.185 1.00 0.00 C ATOM 0 H PHE A 33 8.859 5.971 4.502 1.00 0.00 H new ATOM 0 HA PHE A 33 10.985 5.585 6.216 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.233 6.215 7.260 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.771 6.928 7.704 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.986 7.988 5.434 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.810 7.678 6.200 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.568 9.855 3.896 1.00 0.00 H new ATOM 0 HE2 PHE A 33 6.385 9.547 4.667 1.00 0.00 H new ATOM 0 HZ PHE A 33 8.263 10.640 3.509 1.00 0.00 H new ATOM 535 N ALA A 34 8.587 3.421 6.619 1.00 0.00 N ATOM 536 CA ALA A 34 8.187 2.201 7.300 1.00 0.00 C ATOM 537 C ALA A 34 8.672 0.963 6.558 1.00 0.00 C ATOM 538 O ALA A 34 7.938 -0.015 6.421 1.00 0.00 O ATOM 539 CB ALA A 34 6.677 2.172 7.451 1.00 0.00 C ATOM 0 H ALA A 34 8.001 3.669 5.822 1.00 0.00 H new ATOM 0 HA ALA A 34 8.649 2.193 8.287 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.380 1.256 7.962 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.353 3.034 8.034 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.212 2.205 6.466 1.00 0.00 H new ATOM 545 N PHE A 35 9.912 1.013 6.092 1.00 0.00 N ATOM 546 CA PHE A 35 10.503 -0.104 5.366 1.00 0.00 C ATOM 547 C PHE A 35 12.015 0.056 5.266 1.00 0.00 C ATOM 548 O PHE A 35 12.604 -0.152 4.205 1.00 0.00 O ATOM 549 CB PHE A 35 9.892 -0.216 3.969 1.00 0.00 C ATOM 550 CG PHE A 35 8.448 -0.620 3.991 1.00 0.00 C ATOM 551 CD1 PHE A 35 8.060 -1.808 4.587 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.477 0.192 3.426 1.00 0.00 C ATOM 553 CE1 PHE A 35 6.731 -2.180 4.619 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.146 -0.175 3.456 1.00 0.00 C ATOM 555 CZ PHE A 35 5.773 -1.363 4.053 1.00 0.00 C ATOM 0 H PHE A 35 10.530 1.817 6.204 1.00 0.00 H new ATOM 0 HA PHE A 35 10.288 -1.019 5.918 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.988 0.743 3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.458 -0.944 3.388 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.805 -2.451 5.032 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.764 1.122 2.957 1.00 0.00 H new ATOM 0 HE1 PHE A 35 6.441 -3.109 5.086 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.398 0.466 3.013 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.733 -1.653 4.077 1.00 0.00 H new