USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 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+ 137:sc= 0.406 (180deg=0.0144) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -70:sc= -0.31! USER MOD Single : A 17 ASN : amide:sc= -5.97! C(o=-6!,f=-17!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 153:sc= 0.0214 (180deg=-0.439) USER MOD Single : A 25 ASN : amide:sc= -2.64! C(o=-2.6!,f=-11!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -82:sc= 0.0835 USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 4 -2.589 -3.242 -5.129 1.00 0.00 N ATOM 52 CA LYS A 4 -3.258 -2.031 -4.672 1.00 0.00 C ATOM 53 C LYS A 4 -2.352 -0.816 -4.839 1.00 0.00 C ATOM 54 O LYS A 4 -1.132 -0.918 -4.705 1.00 0.00 O ATOM 55 CB LYS A 4 -3.667 -2.176 -3.205 1.00 0.00 C ATOM 56 CG LYS A 4 -2.489 -2.345 -2.261 1.00 0.00 C ATOM 57 CD LYS A 4 -2.503 -3.709 -1.592 1.00 0.00 C ATOM 58 CE LYS A 4 -1.612 -4.701 -2.324 1.00 0.00 C ATOM 59 NZ LYS A 4 -1.021 -5.708 -1.399 1.00 0.00 N ATOM 0 HA LYS A 4 -4.150 -1.884 -5.280 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.238 -1.297 -2.907 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.329 -3.036 -3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.558 -2.219 -2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.516 -1.565 -1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.168 -3.612 -0.559 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.524 -4.090 -1.562 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.193 -5.211 -3.093 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.812 -4.163 -2.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.072 -6.651 -1.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.027 -5.466 -1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.551 -5.711 -0.504 1.00 0.00 H new ATOM 73 N LEU A 5 -2.952 0.332 -5.134 1.00 0.00 N ATOM 74 CA LEU A 5 -2.193 1.559 -5.321 1.00 0.00 C ATOM 75 C LEU A 5 -2.959 2.792 -4.836 1.00 0.00 C ATOM 76 O LEU A 5 -2.812 3.873 -5.406 1.00 0.00 O ATOM 77 CB LEU A 5 -1.837 1.728 -6.798 1.00 0.00 C ATOM 78 CG LEU A 5 -2.607 0.815 -7.753 1.00 0.00 C ATOM 79 CD1 LEU A 5 -4.018 1.340 -7.967 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.872 0.692 -9.080 1.00 0.00 C ATOM 0 H LEU A 5 -3.960 0.437 -5.248 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.286 1.475 -4.723 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.017 2.764 -7.084 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.770 1.544 -6.923 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.674 -0.177 -7.306 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.553 0.679 -8.649 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.542 1.376 -7.012 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.973 2.342 -8.394 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.434 0.039 -9.748 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.774 1.678 -9.534 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.881 0.271 -8.909 1.00 0.00 H new ATOM 92 N PRO A 6 -3.776 2.667 -3.771 1.00 0.00 N ATOM 93 CA PRO A 6 -4.526 3.802 -3.239 1.00 0.00 C ATOM 94 C PRO A 6 -3.613 4.762 -2.488 1.00 0.00 C ATOM 95 O PRO A 6 -2.435 4.470 -2.283 1.00 0.00 O ATOM 96 CB PRO A 6 -5.529 3.154 -2.288 1.00 0.00 C ATOM 97 CG PRO A 6 -4.865 1.899 -1.840 1.00 0.00 C ATOM 98 CD PRO A 6 -4.019 1.434 -2.995 1.00 0.00 C ATOM 0 HA PRO A 6 -5.000 4.396 -4.021 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.754 3.806 -1.444 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.474 2.945 -2.790 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.252 2.077 -0.956 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.603 1.144 -1.569 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.086 0.986 -2.653 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.534 0.681 -3.591 1.00 0.00 H new ATOM 106 N ASP A 7 -4.147 5.907 -2.083 1.00 0.00 N ATOM 107 CA ASP A 7 -3.348 6.889 -1.364 1.00 0.00 C ATOM 108 C ASP A 7 -4.208 8.035 -0.847 1.00 0.00 C ATOM 109 O ASP A 7 -4.097 8.433 0.313 1.00 0.00 O ATOM 110 CB ASP A 7 -2.245 7.430 -2.275 1.00 0.00 C ATOM 111 CG ASP A 7 -2.795 8.214 -3.450 1.00 0.00 C ATOM 112 OD1 ASP A 7 -3.355 7.586 -4.373 1.00 0.00 O ATOM 113 OD2 ASP A 7 -2.668 9.456 -3.445 1.00 0.00 O ATOM 0 H ASP A 7 -5.119 6.176 -2.238 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.898 6.394 -0.503 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.580 8.070 -1.695 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.644 6.599 -2.646 1.00 0.00 H new ATOM 168 N LEU A 11 -7.382 4.398 1.397 1.00 0.00 N ATOM 169 CA LEU A 11 -6.183 3.996 2.124 1.00 0.00 C ATOM 170 C LEU A 11 -6.516 3.267 3.424 1.00 0.00 C ATOM 171 O LEU A 11 -6.742 3.892 4.460 1.00 0.00 O ATOM 172 CB LEU A 11 -5.302 5.213 2.419 1.00 0.00 C ATOM 173 CG LEU A 11 -5.978 6.330 3.216 1.00 0.00 C ATOM 174 CD1 LEU A 11 -5.370 6.435 4.605 1.00 0.00 C ATOM 175 CD2 LEU A 11 -5.860 7.655 2.478 1.00 0.00 C ATOM 0 HA LEU A 11 -5.639 3.301 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.421 4.879 2.968 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.951 5.625 1.473 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.036 6.089 3.322 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.863 7.235 5.158 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.505 5.491 5.134 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.306 6.655 4.521 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.346 8.439 3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.807 7.903 2.342 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.342 7.573 1.504 1.00 0.00 H new ATOM 187 N ILE A 12 -6.512 1.940 3.360 1.00 0.00 N ATOM 188 CA ILE A 12 -6.782 1.107 4.528 1.00 0.00 C ATOM 189 C ILE A 12 -5.538 0.336 4.934 1.00 0.00 C ATOM 190 O ILE A 12 -4.818 -0.191 4.086 1.00 0.00 O ATOM 191 CB ILE A 12 -7.901 0.059 4.310 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.465 0.075 2.885 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.010 0.249 5.324 1.00 0.00 C ATOM 194 CD1 ILE A 12 -8.407 -1.285 2.222 1.00 0.00 C ATOM 0 H ILE A 12 -6.324 1.415 2.506 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.104 1.808 5.298 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.446 -0.921 4.454 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.499 0.419 2.911 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.906 0.792 2.285 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -9.788 -0.496 5.156 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.607 0.132 6.330 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.434 1.247 5.216 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.819 -1.217 1.215 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.371 -1.620 2.168 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.989 -1.999 2.805 1.00 0.00 H new ATOM 206 N ARG A 13 -5.311 0.236 6.236 1.00 0.00 N ATOM 207 CA ARG A 13 -4.178 -0.515 6.748 1.00 0.00 C ATOM 208 C ARG A 13 -4.488 -2.004 6.689 1.00 0.00 C ATOM 209 O ARG A 13 -3.591 -2.841 6.789 1.00 0.00 O ATOM 210 CB ARG A 13 -3.871 -0.104 8.185 1.00 0.00 C ATOM 211 CG ARG A 13 -2.578 0.679 8.332 1.00 0.00 C ATOM 212 CD ARG A 13 -2.839 2.079 8.860 1.00 0.00 C ATOM 213 NE ARG A 13 -3.591 2.058 10.112 1.00 0.00 N ATOM 214 CZ ARG A 13 -3.843 3.139 10.840 1.00 0.00 C ATOM 215 NH1 ARG A 13 -3.408 4.327 10.441 1.00 0.00 N ATOM 216 NH2 ARG A 13 -4.529 3.035 11.971 1.00 0.00 N ATOM 0 H ARG A 13 -5.895 0.665 6.954 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.304 -0.301 6.133 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.696 0.499 8.565 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.817 -0.998 8.806 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.906 0.152 9.009 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.075 0.740 7.367 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.889 2.591 9.016 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.391 2.651 8.114 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.943 1.161 10.446 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.879 4.411 9.573 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.603 5.156 11.002 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.864 2.123 12.282 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.722 3.867 12.529 1.00 0.00 H new ATOM 230 N SER A 14 -5.779 -2.310 6.526 1.00 0.00 N ATOM 231 CA SER A 14 -6.269 -3.684 6.444 1.00 0.00 C ATOM 232 C SER A 14 -5.163 -4.659 6.077 1.00 0.00 C ATOM 233 O SER A 14 -4.490 -5.215 6.946 1.00 0.00 O ATOM 234 CB SER A 14 -7.400 -3.775 5.417 1.00 0.00 C ATOM 235 OG SER A 14 -8.565 -3.114 5.879 1.00 0.00 O ATOM 0 H SER A 14 -6.514 -1.607 6.447 1.00 0.00 H new ATOM 0 HA SER A 14 -6.642 -3.960 7.430 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.076 -3.332 4.475 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.628 -4.822 5.215 1.00 0.00 H new ATOM 0 HG SER A 14 -9.271 -3.186 5.204 1.00 0.00 H new ATOM 241 N ARG A 15 -4.979 -4.854 4.784 1.00 0.00 N ATOM 242 CA ARG A 15 -3.948 -5.756 4.285 1.00 0.00 C ATOM 243 C ARG A 15 -3.971 -5.792 2.769 1.00 0.00 C ATOM 244 O ARG A 15 -3.732 -6.827 2.148 1.00 0.00 O ATOM 245 CB ARG A 15 -4.133 -7.165 4.856 1.00 0.00 C ATOM 246 CG ARG A 15 -5.586 -7.588 4.998 1.00 0.00 C ATOM 247 CD ARG A 15 -5.811 -8.988 4.449 1.00 0.00 C ATOM 248 NE ARG A 15 -7.228 -9.300 4.300 1.00 0.00 N ATOM 249 CZ ARG A 15 -8.003 -9.697 5.304 1.00 0.00 C ATOM 250 NH1 ARG A 15 -7.503 -9.811 6.526 1.00 0.00 N ATOM 251 NH2 ARG A 15 -9.281 -9.977 5.087 1.00 0.00 N ATOM 0 H ARG A 15 -5.530 -4.400 4.056 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.978 -5.382 4.612 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.619 -7.878 4.211 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.653 -7.216 5.833 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.875 -7.556 6.049 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.226 -6.881 4.470 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.317 -9.081 3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.348 -9.716 5.115 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.647 -9.208 3.375 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.521 -9.594 6.698 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.100 -10.116 7.295 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.670 -9.888 4.148 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.875 -10.282 5.859 1.00 0.00 H new ATOM 265 N SER A 16 -4.262 -4.642 2.188 1.00 0.00 N ATOM 266 CA SER A 16 -4.324 -4.508 0.737 1.00 0.00 C ATOM 267 C SER A 16 -4.576 -3.064 0.341 1.00 0.00 C ATOM 268 O SER A 16 -5.448 -2.779 -0.480 1.00 0.00 O ATOM 269 CB SER A 16 -5.431 -5.393 0.164 1.00 0.00 C ATOM 270 OG SER A 16 -5.816 -6.396 1.087 1.00 0.00 O ATOM 0 H SER A 16 -4.461 -3.782 2.698 1.00 0.00 H new ATOM 0 HA SER A 16 -3.364 -4.825 0.330 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.295 -4.779 -0.091 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.086 -5.858 -0.760 1.00 0.00 H new ATOM 0 HG SER A 16 -5.093 -7.051 1.179 1.00 0.00 H new ATOM 276 N ASN A 17 -3.818 -2.149 0.929 1.00 0.00 N ATOM 277 CA ASN A 17 -3.985 -0.738 0.630 1.00 0.00 C ATOM 278 C ASN A 17 -2.737 0.063 0.979 1.00 0.00 C ATOM 279 O ASN A 17 -2.176 -0.078 2.065 1.00 0.00 O ATOM 280 CB ASN A 17 -5.178 -0.185 1.399 1.00 0.00 C ATOM 281 CG ASN A 17 -6.258 0.360 0.484 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.640 1.526 0.582 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.756 -0.484 -0.412 1.00 0.00 N ATOM 0 H ASN A 17 -3.088 -2.358 1.610 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.157 -0.643 -0.442 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.599 -0.972 2.024 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.840 0.606 2.068 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.485 -0.174 -1.054 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.409 -1.442 -0.458 1.00 0.00 H new ATOM 290 N CYS A 18 -2.319 0.912 0.050 1.00 0.00 N ATOM 291 CA CYS A 18 -1.149 1.755 0.248 1.00 0.00 C ATOM 292 C CYS A 18 -1.579 3.172 0.619 1.00 0.00 C ATOM 293 O CYS A 18 -2.408 3.777 -0.060 1.00 0.00 O ATOM 294 CB CYS A 18 -0.285 1.768 -1.019 1.00 0.00 C ATOM 295 SG CYS A 18 -0.689 0.457 -2.217 1.00 0.00 S ATOM 0 H CYS A 18 -2.776 1.035 -0.853 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.555 1.348 1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.393 2.736 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.762 1.671 -0.731 1.00 0.00 H new ATOM 300 N PRO A 19 -1.027 3.719 1.717 1.00 0.00 N ATOM 301 CA PRO A 19 -1.365 5.065 2.183 1.00 0.00 C ATOM 302 C PRO A 19 -0.919 6.146 1.204 1.00 0.00 C ATOM 303 O PRO A 19 -0.645 5.867 0.037 1.00 0.00 O ATOM 304 CB PRO A 19 -0.607 5.198 3.506 1.00 0.00 C ATOM 305 CG PRO A 19 0.490 4.196 3.425 1.00 0.00 C ATOM 306 CD PRO A 19 -0.041 3.065 2.591 1.00 0.00 C ATOM 0 HA PRO A 19 -2.442 5.196 2.284 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.212 6.206 3.635 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.260 5.000 4.356 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.381 4.630 2.972 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.774 3.848 4.418 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.750 2.585 2.015 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.501 2.292 3.208 1.00 0.00 H new ATOM 314 N LYS A 20 -0.847 7.381 1.690 1.00 0.00 N ATOM 315 CA LYS A 20 -0.432 8.506 0.862 1.00 0.00 C ATOM 316 C LYS A 20 1.078 8.501 0.659 1.00 0.00 C ATOM 317 O LYS A 20 1.833 8.103 1.546 1.00 0.00 O ATOM 318 CB LYS A 20 -0.865 9.821 1.503 1.00 0.00 C ATOM 319 CG LYS A 20 -0.434 9.947 2.950 1.00 0.00 C ATOM 320 CD LYS A 20 -0.821 11.297 3.534 1.00 0.00 C ATOM 321 CE LYS A 20 0.191 12.374 3.170 1.00 0.00 C ATOM 322 NZ LYS A 20 -0.468 13.645 2.759 1.00 0.00 N ATOM 0 H LYS A 20 -1.071 7.627 2.654 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.913 8.407 -0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.448 10.651 0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.950 9.907 1.444 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.892 9.151 3.537 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.646 9.815 3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.807 11.584 3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.895 11.218 4.619 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.842 12.563 4.024 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.825 12.016 2.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.258 14.351 2.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.069 13.471 1.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.053 14.002 3.541 1.00 0.00 H new ATOM 336 N GLY A 21 1.512 8.938 -0.517 1.00 0.00 N ATOM 337 CA GLY A 21 2.932 8.967 -0.814 1.00 0.00 C ATOM 338 C GLY A 21 3.641 7.743 -0.279 1.00 0.00 C ATOM 339 O GLY A 21 4.766 7.827 0.213 1.00 0.00 O ATOM 0 H GLY A 21 0.908 9.272 -1.268 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.077 9.029 -1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.376 9.863 -0.381 1.00 0.00 H new ATOM 343 N LYS A 22 2.965 6.604 -0.364 1.00 0.00 N ATOM 344 CA LYS A 22 3.505 5.348 0.122 1.00 0.00 C ATOM 345 C LYS A 22 4.131 4.537 -1.010 1.00 0.00 C ATOM 346 O LYS A 22 4.243 5.012 -2.138 1.00 0.00 O ATOM 347 CB LYS A 22 2.384 4.553 0.797 1.00 0.00 C ATOM 348 CG LYS A 22 1.649 3.598 -0.120 1.00 0.00 C ATOM 349 CD LYS A 22 1.415 4.176 -1.506 1.00 0.00 C ATOM 350 CE LYS A 22 1.847 3.200 -2.584 1.00 0.00 C ATOM 351 NZ LYS A 22 2.716 3.852 -3.599 1.00 0.00 N ATOM 0 H LYS A 22 2.032 6.528 -0.770 1.00 0.00 H new ATOM 0 HA LYS A 22 4.294 5.558 0.844 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.807 3.986 1.627 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.665 5.253 1.223 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.220 2.674 -0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.690 3.338 0.327 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.359 4.416 -1.630 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.968 5.109 -1.613 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.382 2.367 -2.128 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.966 2.784 -3.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.343 3.141 -4.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.124 4.282 -4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.289 4.590 -3.143 1.00 0.00 H new ATOM 365 N VAL A 23 4.532 3.313 -0.695 1.00 0.00 N ATOM 366 CA VAL A 23 5.135 2.419 -1.660 1.00 0.00 C ATOM 367 C VAL A 23 5.113 0.989 -1.138 1.00 0.00 C ATOM 368 O VAL A 23 5.303 0.755 0.045 1.00 0.00 O ATOM 369 CB VAL A 23 6.580 2.818 -1.953 1.00 0.00 C ATOM 370 CG1 VAL A 23 6.655 3.605 -3.248 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.168 3.615 -0.800 1.00 0.00 C ATOM 0 H VAL A 23 4.446 2.916 0.241 1.00 0.00 H new ATOM 0 HA VAL A 23 4.555 2.487 -2.581 1.00 0.00 H new ATOM 0 HB VAL A 23 7.172 1.910 -2.066 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.690 3.883 -3.445 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.281 2.992 -4.068 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.047 4.506 -3.162 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.197 3.887 -1.033 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.580 4.520 -0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.149 3.011 0.107 1.00 0.00 H new ATOM 381 N TRP A 24 4.880 0.029 -2.005 1.00 0.00 N ATOM 382 CA TRP A 24 4.841 -1.353 -1.575 1.00 0.00 C ATOM 383 C TRP A 24 6.231 -1.878 -1.262 1.00 0.00 C ATOM 384 O TRP A 24 7.245 -1.276 -1.616 1.00 0.00 O ATOM 385 CB TRP A 24 4.159 -2.191 -2.637 1.00 0.00 C ATOM 386 CG TRP A 24 4.396 -3.671 -2.561 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.312 -4.392 -3.266 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.680 -4.614 -1.763 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.197 -5.726 -2.971 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.200 -5.889 -2.049 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.648 -4.504 -0.836 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.717 -7.043 -1.445 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.175 -5.650 -0.231 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.706 -6.903 -0.539 1.00 0.00 C ATOM 0 H TRP A 24 4.716 0.175 -3.001 1.00 0.00 H new ATOM 0 HA TRP A 24 4.267 -1.418 -0.651 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.085 -2.012 -2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.488 -1.840 -3.615 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.027 -3.973 -3.958 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.762 -6.474 -3.373 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.225 -3.540 -0.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.126 -8.014 -1.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.379 -5.576 0.495 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.309 -7.780 -0.050 1.00 0.00 H new ATOM 405 N ASN A 25 6.246 -3.000 -0.577 1.00 0.00 N ATOM 406 CA ASN A 25 7.473 -3.658 -0.160 1.00 0.00 C ATOM 407 C ASN A 25 7.290 -5.165 -0.283 1.00 0.00 C ATOM 408 O ASN A 25 6.210 -5.627 -0.619 1.00 0.00 O ATOM 409 CB ASN A 25 7.819 -3.251 1.287 1.00 0.00 C ATOM 410 CG ASN A 25 8.253 -4.415 2.164 1.00 0.00 C ATOM 411 OD1 ASN A 25 7.530 -5.401 2.309 1.00 0.00 O ATOM 412 ND2 ASN A 25 9.438 -4.306 2.752 1.00 0.00 N ATOM 0 H ASN A 25 5.399 -3.490 -0.289 1.00 0.00 H new ATOM 0 HA ASN A 25 8.302 -3.352 -0.799 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.616 -2.508 1.265 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.950 -2.773 1.738 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.781 -5.057 3.351 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.005 -3.471 2.605 1.00 0.00 H new ATOM 419 N GLY A 26 8.340 -5.920 -0.017 1.00 0.00 N ATOM 420 CA GLY A 26 8.258 -7.363 -0.113 1.00 0.00 C ATOM 421 C GLY A 26 6.878 -7.927 0.210 1.00 0.00 C ATOM 422 O GLY A 26 6.487 -8.947 -0.358 1.00 0.00 O ATOM 0 H GLY A 26 9.252 -5.560 0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.537 -7.666 -1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.988 -7.804 0.566 1.00 0.00 H new ATOM 426 N PHE A 27 6.135 -7.281 1.116 1.00 0.00 N ATOM 427 CA PHE A 27 4.809 -7.765 1.478 1.00 0.00 C ATOM 428 C PHE A 27 3.975 -6.694 2.178 1.00 0.00 C ATOM 429 O PHE A 27 3.320 -6.984 3.177 1.00 0.00 O ATOM 430 CB PHE A 27 4.927 -8.991 2.386 1.00 0.00 C ATOM 431 CG PHE A 27 5.698 -10.121 1.771 1.00 0.00 C ATOM 432 CD1 PHE A 27 7.079 -10.174 1.885 1.00 0.00 C ATOM 433 CD2 PHE A 27 5.047 -11.128 1.077 1.00 0.00 C ATOM 434 CE1 PHE A 27 7.794 -11.210 1.316 1.00 0.00 C ATOM 435 CE2 PHE A 27 5.757 -12.167 0.508 1.00 0.00 C ATOM 436 CZ PHE A 27 7.133 -12.208 0.627 1.00 0.00 C ATOM 0 H PHE A 27 6.429 -6.434 1.603 1.00 0.00 H new ATOM 0 HA PHE A 27 4.301 -8.033 0.552 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.410 -8.697 3.318 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.927 -9.341 2.642 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.601 -9.397 2.424 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.972 -11.100 0.980 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.870 -11.240 1.410 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.237 -12.947 -0.029 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.691 -13.019 0.182 1.00 0.00 H new ATOM 446 N ASP A 28 3.991 -5.462 1.669 1.00 0.00 N ATOM 447 CA ASP A 28 3.208 -4.389 2.301 1.00 0.00 C ATOM 448 C ASP A 28 3.179 -3.118 1.468 1.00 0.00 C ATOM 449 O ASP A 28 4.163 -2.767 0.837 1.00 0.00 O ATOM 450 CB ASP A 28 3.785 -4.052 3.662 1.00 0.00 C ATOM 451 CG ASP A 28 3.299 -4.983 4.756 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.074 -5.029 4.995 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.143 -5.667 5.373 1.00 0.00 O ATOM 0 H ASP A 28 4.521 -5.182 0.844 1.00 0.00 H new ATOM 0 HA ASP A 28 2.189 -4.764 2.392 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.873 -4.096 3.611 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.520 -3.027 3.920 1.00 0.00 H new ATOM 458 N CYS A 29 2.047 -2.420 1.488 1.00 0.00 N ATOM 459 CA CYS A 29 1.902 -1.175 0.740 1.00 0.00 C ATOM 460 C CYS A 29 2.058 0.018 1.676 1.00 0.00 C ATOM 461 O CYS A 29 1.102 0.430 2.328 1.00 0.00 O ATOM 462 CB CYS A 29 0.543 -1.131 0.051 1.00 0.00 C ATOM 463 SG CYS A 29 0.629 -1.017 -1.765 1.00 0.00 S ATOM 0 H CYS A 29 1.217 -2.695 2.014 1.00 0.00 H new ATOM 0 HA CYS A 29 2.681 -1.128 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.018 -2.026 0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.017 -0.277 0.431 1.00 0.00 H new ATOM 468 N LYS A 30 3.272 0.556 1.756 1.00 0.00 N ATOM 469 CA LYS A 30 3.548 1.684 2.646 1.00 0.00 C ATOM 470 C LYS A 30 4.847 2.415 2.286 1.00 0.00 C ATOM 471 O LYS A 30 5.831 1.795 1.903 1.00 0.00 O ATOM 472 CB LYS A 30 3.622 1.179 4.079 1.00 0.00 C ATOM 473 CG LYS A 30 2.497 1.704 4.948 1.00 0.00 C ATOM 474 CD LYS A 30 1.391 0.680 5.179 1.00 0.00 C ATOM 475 CE LYS A 30 1.940 -0.725 5.385 1.00 0.00 C ATOM 476 NZ LYS A 30 1.217 -1.452 6.464 1.00 0.00 N ATOM 0 H LYS A 30 4.077 0.233 1.220 1.00 0.00 H new ATOM 0 HA LYS A 30 2.736 2.403 2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.594 0.089 4.077 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.577 1.473 4.514 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.904 2.014 5.911 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.070 2.592 4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.806 0.971 6.051 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.713 0.682 4.325 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.861 -1.286 4.454 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.000 -0.668 5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.621 -2.404 6.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.314 -0.931 7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.210 -1.530 6.216 1.00 0.00 H new ATOM 490 N SER A 31 4.841 3.742 2.414 1.00 0.00 N ATOM 491 CA SER A 31 6.014 4.556 2.100 1.00 0.00 C ATOM 492 C SER A 31 7.305 3.874 2.552 1.00 0.00 C ATOM 493 O SER A 31 7.277 2.887 3.287 1.00 0.00 O ATOM 494 CB SER A 31 5.894 5.933 2.757 1.00 0.00 C ATOM 495 OG SER A 31 4.722 6.017 3.550 1.00 0.00 O ATOM 0 H SER A 31 4.034 4.277 2.734 1.00 0.00 H new ATOM 0 HA SER A 31 6.056 4.675 1.017 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.771 6.122 3.376 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.874 6.706 1.989 1.00 0.00 H new ATOM 0 HG SER A 31 3.954 6.222 2.977 1.00 0.00 H new ATOM 501 N PRO A 32 8.460 4.402 2.117 1.00 0.00 N ATOM 502 CA PRO A 32 9.764 3.844 2.471 1.00 0.00 C ATOM 503 C PRO A 32 10.205 4.234 3.867 1.00 0.00 C ATOM 504 O PRO A 32 11.032 3.559 4.482 1.00 0.00 O ATOM 505 CB PRO A 32 10.693 4.437 1.415 1.00 0.00 C ATOM 506 CG PRO A 32 10.072 5.746 1.058 1.00 0.00 C ATOM 507 CD PRO A 32 8.583 5.587 1.249 1.00 0.00 C ATOM 0 HA PRO A 32 9.756 2.754 2.484 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.702 4.570 1.805 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.771 3.785 0.545 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.460 6.544 1.691 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.303 6.016 0.028 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.144 6.470 1.714 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.072 5.440 0.298 1.00 0.00 H new ATOM 515 N PHE A 33 9.636 5.312 4.371 1.00 0.00 N ATOM 516 CA PHE A 33 9.955 5.778 5.705 1.00 0.00 C ATOM 517 C PHE A 33 9.384 4.826 6.750 1.00 0.00 C ATOM 518 O PHE A 33 9.629 4.979 7.946 1.00 0.00 O ATOM 519 CB PHE A 33 9.386 7.174 5.913 1.00 0.00 C ATOM 520 CG PHE A 33 9.305 7.986 4.653 1.00 0.00 C ATOM 521 CD1 PHE A 33 10.457 8.430 4.025 1.00 0.00 C ATOM 522 CD2 PHE A 33 8.077 8.307 4.100 1.00 0.00 C ATOM 523 CE1 PHE A 33 10.384 9.180 2.867 1.00 0.00 C ATOM 524 CE2 PHE A 33 7.997 9.056 2.941 1.00 0.00 C ATOM 525 CZ PHE A 33 9.153 9.493 2.324 1.00 0.00 C ATOM 0 H PHE A 33 8.950 5.881 3.876 1.00 0.00 H new ATOM 0 HA PHE A 33 11.039 5.810 5.816 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.389 7.090 6.345 1.00 0.00 H new ATOM 0 HB3 PHE A 33 10.004 7.704 6.638 1.00 0.00 H new ATOM 0 HD1 PHE A 33 11.422 8.187 4.445 1.00 0.00 H new ATOM 0 HD2 PHE A 33 7.171 7.968 4.580 1.00 0.00 H new ATOM 0 HE1 PHE A 33 11.289 9.521 2.387 1.00 0.00 H new ATOM 0 HE2 PHE A 33 7.033 9.299 2.519 1.00 0.00 H new ATOM 0 HZ PHE A 33 9.094 10.079 1.418 1.00 0.00 H new ATOM 535 N ALA A 34 8.610 3.846 6.286 1.00 0.00 N ATOM 536 CA ALA A 34 7.993 2.875 7.174 1.00 0.00 C ATOM 537 C ALA A 34 8.302 1.445 6.738 1.00 0.00 C ATOM 538 O ALA A 34 7.411 0.597 6.680 1.00 0.00 O ATOM 539 CB ALA A 34 6.491 3.102 7.222 1.00 0.00 C ATOM 0 H ALA A 34 8.398 3.707 5.298 1.00 0.00 H new ATOM 0 HA ALA A 34 8.410 3.013 8.172 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.034 2.371 7.889 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.287 4.107 7.590 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.074 2.990 6.221 1.00 0.00 H new ATOM 545 N PHE A 35 9.570 1.182 6.444 1.00 0.00 N ATOM 546 CA PHE A 35 9.999 -0.150 6.027 1.00 0.00 C ATOM 547 C PHE A 35 11.475 -0.366 6.353 1.00 0.00 C ATOM 548 O PHE A 35 12.259 -0.768 5.492 1.00 0.00 O ATOM 549 CB PHE A 35 9.756 -0.361 4.528 1.00 0.00 C ATOM 550 CG PHE A 35 8.345 -0.757 4.192 1.00 0.00 C ATOM 551 CD1 PHE A 35 7.622 -1.587 5.034 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.745 -0.298 3.031 1.00 0.00 C ATOM 553 CE1 PHE A 35 6.326 -1.953 4.722 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.450 -0.660 2.714 1.00 0.00 C ATOM 555 CZ PHE A 35 5.739 -1.488 3.561 1.00 0.00 C ATOM 0 H PHE A 35 10.320 1.872 6.486 1.00 0.00 H new ATOM 0 HA PHE A 35 9.406 -0.880 6.579 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.002 0.558 3.997 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.436 -1.131 4.164 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.076 -1.952 5.944 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.296 0.350 2.366 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.773 -2.602 5.385 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.994 -0.296 1.805 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.726 -1.771 3.316 1.00 0.00 H new