USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -1.21 K(o=-1.2,f=-2.6) USER MOD Single : A 17 LYS NZ :NH3+ -154:sc= -0.185 (180deg=-0.752) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0995 X(o=-0.1,f=-0.079) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.103 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ALA A 8 7.060 -14.666 -14.043 1.00 42.35 N ATOM 100 CA ALA A 8 8.110 -14.474 -15.036 1.00 21.41 C ATOM 101 C ALA A 8 9.023 -13.314 -14.652 1.00 62.40 C ATOM 102 O ALA A 8 9.443 -12.534 -15.506 1.00 64.32 O ATOM 103 CB ALA A 8 7.500 -14.236 -16.409 1.00 43.33 C ATOM 0 HA ALA A 8 8.714 -15.381 -15.071 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.295 -14.094 -17.141 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.895 -15.097 -16.693 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.872 -13.346 -16.379 1.00 43.33 H new ATOM 109 N SER A 9 9.325 -13.207 -13.362 1.00 22.43 N ATOM 110 CA SER A 9 10.185 -12.139 -12.865 1.00 5.15 C ATOM 111 C SER A 9 11.450 -12.711 -12.232 1.00 0.41 C ATOM 112 O SER A 9 11.554 -13.916 -12.006 1.00 24.12 O ATOM 113 CB SER A 9 9.433 -11.283 -11.844 1.00 25.31 C ATOM 114 OG SER A 9 8.202 -10.821 -12.374 1.00 53.42 O ATOM 0 H SER A 9 8.987 -13.846 -12.642 1.00 22.43 H new ATOM 0 HA SER A 9 10.473 -11.514 -13.711 1.00 5.15 H new ATOM 0 HB2 SER A 9 9.248 -11.866 -10.942 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.050 -10.432 -11.553 1.00 25.31 H new ATOM 0 HG SER A 9 7.740 -10.278 -11.702 1.00 53.42 H new ATOM 120 N ARG A 10 12.410 -11.836 -11.949 1.00 50.11 N ATOM 121 CA ARG A 10 13.669 -12.252 -11.343 1.00 34.34 C ATOM 122 C ARG A 10 13.666 -11.982 -9.842 1.00 72.10 C ATOM 123 O ARG A 10 13.090 -10.997 -9.378 1.00 31.13 O ATOM 124 CB ARG A 10 14.842 -11.523 -12.001 1.00 33.42 C ATOM 125 CG ARG A 10 14.883 -11.676 -13.513 1.00 13.14 C ATOM 126 CD ARG A 10 15.452 -13.026 -13.921 1.00 44.41 C ATOM 127 NE ARG A 10 14.964 -13.452 -15.229 1.00 11.22 N ATOM 128 CZ ARG A 10 15.337 -12.888 -16.373 1.00 12.24 C ATOM 129 NH1 ARG A 10 16.199 -11.881 -16.368 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 14.849 -13.333 -17.524 1.00 12.20 N ATOM 0 H ARG A 10 12.340 -10.835 -12.130 1.00 50.11 H new ATOM 0 HA ARG A 10 13.782 -13.325 -11.501 1.00 34.34 H new ATOM 0 HB2 ARG A 10 14.785 -10.463 -11.753 1.00 33.42 H new ATOM 0 HB3 ARG A 10 15.775 -11.899 -11.581 1.00 33.42 H new ATOM 0 HG2 ARG A 10 13.877 -11.566 -13.918 1.00 13.14 H new ATOM 0 HG3 ARG A 10 15.489 -10.879 -13.944 1.00 13.14 H new ATOM 0 HD2 ARG A 10 16.540 -12.970 -13.941 1.00 44.41 H new ATOM 0 HD3 ARG A 10 15.185 -13.773 -13.173 1.00 44.41 H new ATOM 0 HE ARG A 10 14.300 -14.225 -15.267 1.00 11.22 H new ATOM 0 HH11 ARG A 10 16.577 -11.538 -15.485 1.00 61.42 H new ATOM 0 HH12 ARG A 10 16.484 -11.449 -17.247 1.00 61.42 H new ATOM 0 HH21 ARG A 10 14.187 -14.109 -17.531 1.00 12.20 H new ATOM 0 HH22 ARG A 10 15.136 -12.899 -18.401 1.00 12.20 H new ATOM 144 N CYS A 11 14.312 -12.863 -9.086 1.00 65.31 N ATOM 145 CA CYS A 11 14.384 -12.722 -7.637 1.00 73.31 C ATOM 146 C CYS A 11 15.501 -13.586 -7.060 1.00 31.33 C ATOM 147 O CYS A 11 16.023 -14.475 -7.733 1.00 31.22 O ATOM 148 CB CYS A 11 13.047 -13.106 -6.999 1.00 34.22 C ATOM 149 SG CYS A 11 12.691 -14.892 -7.037 1.00 75.14 S ATOM 0 H CYS A 11 14.794 -13.683 -9.454 1.00 65.31 H new ATOM 0 HA CYS A 11 14.602 -11.678 -7.410 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.040 -12.767 -5.963 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.246 -12.576 -7.513 1.00 34.22 H new ATOM 154 N SER A 12 15.864 -13.318 -5.810 1.00 0.14 N ATOM 155 CA SER A 12 16.922 -14.068 -5.143 1.00 52.12 C ATOM 156 C SER A 12 16.395 -14.750 -3.884 1.00 40.24 C ATOM 157 O SER A 12 15.356 -14.380 -3.336 1.00 64.52 O ATOM 158 CB SER A 12 18.086 -13.141 -4.785 1.00 31.51 C ATOM 159 OG SER A 12 17.626 -11.830 -4.507 1.00 44.41 O ATOM 0 H SER A 12 15.441 -12.587 -5.238 1.00 0.14 H new ATOM 0 HA SER A 12 17.276 -14.836 -5.830 1.00 52.12 H new ATOM 0 HB2 SER A 12 18.616 -13.535 -3.918 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.799 -13.113 -5.609 1.00 31.51 H new ATOM 0 HG SER A 12 18.388 -11.257 -4.279 1.00 44.41 H new ATOM 165 N PRO A 13 17.126 -15.771 -3.415 1.00 24.32 N ATOM 166 CA PRO A 13 16.753 -16.526 -2.215 1.00 60.42 C ATOM 167 C PRO A 13 16.905 -15.703 -0.941 1.00 71.01 C ATOM 168 O PRO A 13 16.282 -15.998 0.079 1.00 74.03 O ATOM 169 CB PRO A 13 17.737 -17.699 -2.214 1.00 4.45 C ATOM 170 CG PRO A 13 18.918 -17.203 -2.975 1.00 53.31 C ATOM 171 CD PRO A 13 18.375 -16.266 -4.018 1.00 1.04 C ATOM 0 HA PRO A 13 15.706 -16.829 -2.234 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.012 -17.984 -1.199 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.303 -18.580 -2.687 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.619 -16.690 -2.317 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.460 -18.029 -3.436 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.070 -15.453 -4.228 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.190 -16.779 -4.962 1.00 1.04 H new ATOM 179 N LYS A 14 17.736 -14.668 -1.006 1.00 72.01 N ATOM 180 CA LYS A 14 17.969 -13.800 0.142 1.00 72.32 C ATOM 181 C LYS A 14 16.829 -12.800 0.308 1.00 63.30 C ATOM 182 O LYS A 14 16.424 -12.486 1.427 1.00 12.54 O ATOM 183 CB LYS A 14 19.296 -13.055 -0.017 1.00 14.54 C ATOM 184 CG LYS A 14 20.458 -13.956 -0.394 1.00 61.00 C ATOM 185 CD LYS A 14 21.725 -13.157 -0.647 1.00 45.10 C ATOM 186 CE LYS A 14 22.525 -13.731 -1.806 1.00 32.43 C ATOM 187 NZ LYS A 14 23.812 -13.007 -2.005 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.260 -14.410 -1.842 1.00 72.01 H new ATOM 0 HA LYS A 14 18.014 -14.424 1.035 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.182 -12.285 -0.780 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.531 -12.545 0.917 1.00 14.54 H new ATOM 0 HG2 LYS A 14 20.635 -14.676 0.405 1.00 61.00 H new ATOM 0 HG3 LYS A 14 20.202 -14.526 -1.287 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.466 -12.120 -0.861 1.00 45.10 H new ATOM 0 HD3 LYS A 14 22.339 -13.153 0.253 1.00 45.10 H new ATOM 0 HE2 LYS A 14 22.727 -14.786 -1.621 1.00 32.43 H new ATOM 0 HE3 LYS A 14 21.932 -13.676 -2.719 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 24.327 -13.428 -2.804 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 23.619 -12.005 -2.207 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 24.389 -13.081 -1.143 1.00 64.13 H new ATOM 201 N ASN A 15 16.314 -12.305 -0.813 1.00 73.33 N ATOM 202 CA ASN A 15 15.220 -11.341 -0.791 1.00 14.32 C ATOM 203 C ASN A 15 14.155 -11.704 -1.820 1.00 31.45 C ATOM 204 O ASN A 15 14.105 -11.128 -2.907 1.00 73.52 O ATOM 205 CB ASN A 15 15.749 -9.931 -1.063 1.00 20.35 C ATOM 206 CG ASN A 15 14.866 -8.856 -0.458 1.00 54.24 C ATOM 207 OD1 ASN A 15 13.690 -9.088 -0.179 1.00 4.04 O ATOM 208 ND2 ASN A 15 15.432 -7.672 -0.254 1.00 75.12 N ATOM 0 H ASN A 15 16.637 -12.556 -1.748 1.00 73.33 H new ATOM 0 HA ASN A 15 14.766 -11.366 0.200 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.757 -9.840 -0.659 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.822 -9.774 -2.139 1.00 20.35 H new ATOM 0 HD21 ASN A 15 14.888 -6.909 0.150 1.00 75.12 H new ATOM 0 HD22 ASN A 15 16.411 -7.525 -0.501 1.00 75.12 H new ATOM 215 N ASP A 16 13.304 -12.663 -1.470 1.00 24.31 N ATOM 216 CA ASP A 16 12.238 -13.102 -2.363 1.00 0.44 C ATOM 217 C ASP A 16 10.942 -12.352 -2.072 1.00 51.11 C ATOM 218 O ASP A 16 10.285 -12.595 -1.059 1.00 12.13 O ATOM 219 CB ASP A 16 12.013 -14.608 -2.220 1.00 11.43 C ATOM 220 CG ASP A 16 10.731 -15.068 -2.887 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.017 -15.901 -2.290 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.442 -14.594 -4.005 1.00 42.24 O1- ATOM 0 H ASP A 16 13.332 -13.151 -0.575 1.00 24.31 H new ATOM 0 HA ASP A 16 12.541 -12.883 -3.387 1.00 0.44 H new ATOM 0 HB2 ASP A 16 12.858 -15.142 -2.656 1.00 11.43 H new ATOM 0 HB3 ASP A 16 11.983 -14.869 -1.162 1.00 11.43 H new ATOM 227 N LYS A 17 10.580 -11.438 -2.966 1.00 23.35 N ATOM 228 CA LYS A 17 9.362 -10.652 -2.807 1.00 42.15 C ATOM 229 C LYS A 17 8.388 -10.920 -3.949 1.00 51.55 C ATOM 230 O LYS A 17 8.028 -10.011 -4.698 1.00 62.31 O ATOM 231 CB LYS A 17 9.699 -9.160 -2.749 1.00 23.24 C ATOM 232 CG LYS A 17 10.688 -8.717 -3.813 1.00 75.45 C ATOM 233 CD LYS A 17 12.121 -8.815 -3.317 1.00 63.25 C ATOM 234 CE LYS A 17 12.570 -7.522 -2.652 1.00 34.24 C ATOM 235 NZ LYS A 17 12.570 -6.379 -3.607 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.113 -11.223 -3.809 1.00 23.35 H new ATOM 0 HA LYS A 17 8.887 -10.948 -1.872 1.00 42.15 H new ATOM 0 HB2 LYS A 17 8.780 -8.584 -2.857 1.00 23.24 H new ATOM 0 HB3 LYS A 17 10.107 -8.927 -1.766 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.567 -9.334 -4.703 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.473 -7.689 -4.106 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.206 -9.639 -2.608 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.782 -9.044 -4.153 1.00 63.25 H new ATOM 0 HE2 LYS A 17 11.910 -7.296 -1.815 1.00 34.24 H new ATOM 0 HE3 LYS A 17 13.571 -7.653 -2.242 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.258 -5.665 -3.293 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 12.831 -6.718 -4.555 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 11.621 -5.955 -3.641 1.00 14.50 H new ATOM 249 N CYS A 18 7.963 -12.172 -4.077 1.00 5.25 N ATOM 250 CA CYS A 18 7.030 -12.560 -5.127 1.00 75.04 C ATOM 251 C CYS A 18 5.677 -12.947 -4.537 1.00 70.24 C ATOM 252 O CYS A 18 5.583 -13.333 -3.371 1.00 33.01 O ATOM 253 CB CYS A 18 7.597 -13.727 -5.938 1.00 20.31 C ATOM 254 SG CYS A 18 9.002 -13.277 -7.007 1.00 55.44 S ATOM 0 H CYS A 18 8.251 -12.936 -3.466 1.00 5.25 H new ATOM 0 HA CYS A 18 6.888 -11.703 -5.786 1.00 75.04 H new ATOM 0 HB2 CYS A 18 7.914 -14.512 -5.252 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.803 -14.145 -6.557 1.00 20.31 H new ATOM 259 N CYS A 19 4.631 -12.841 -5.349 1.00 73.24 N ATOM 260 CA CYS A 19 3.283 -13.179 -4.909 1.00 63.43 C ATOM 261 C CYS A 19 3.247 -14.572 -4.286 1.00 52.23 C ATOM 262 O CYS A 19 4.135 -15.397 -4.499 1.00 22.54 O ATOM 263 CB CYS A 19 2.307 -13.110 -6.086 1.00 61.42 C ATOM 264 SG CYS A 19 1.552 -11.470 -6.329 1.00 33.31 S ATOM 0 H CYS A 19 4.691 -12.523 -6.316 1.00 73.24 H new ATOM 0 HA CYS A 19 2.982 -12.454 -4.153 1.00 63.43 H new ATOM 0 HB2 CYS A 19 2.833 -13.395 -6.997 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.516 -13.843 -5.932 1.00 61.42 H new ATOM 0 HG CYS A 19 0.745 -11.510 -7.347 1.00 33.31 H new ATOM 269 N PRO A 20 2.195 -14.841 -3.498 1.00 55.32 N ATOM 270 CA PRO A 20 2.018 -16.132 -2.828 1.00 64.03 C ATOM 271 C PRO A 20 1.693 -17.254 -3.809 1.00 53.22 C ATOM 272 O PRO A 20 1.515 -17.015 -5.003 1.00 4.23 O ATOM 273 CB PRO A 20 0.835 -15.885 -1.889 1.00 1.15 C ATOM 274 CG PRO A 20 0.075 -14.771 -2.522 1.00 72.13 C ATOM 275 CD PRO A 20 1.099 -13.904 -3.200 1.00 53.44 C ATOM 0 HA PRO A 20 2.926 -16.454 -2.317 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.218 -16.777 -1.787 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.173 -15.615 -0.889 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.651 -15.152 -3.240 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.483 -14.205 -1.776 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.702 -13.448 -4.107 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.430 -13.091 -2.553 1.00 53.44 H new ATOM 283 N ASN A 21 1.618 -18.478 -3.297 1.00 0.34 N ATOM 284 CA ASN A 21 1.315 -19.637 -4.129 1.00 31.11 C ATOM 285 C ASN A 21 2.406 -19.857 -5.173 1.00 11.01 C ATOM 286 O ASN A 21 2.158 -20.434 -6.233 1.00 61.11 O ATOM 287 CB ASN A 21 -0.038 -19.456 -4.820 1.00 21.30 C ATOM 288 CG ASN A 21 -1.095 -18.900 -3.884 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.563 -19.591 -2.979 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.475 -17.646 -4.099 1.00 70.15 N ATOM 0 H ASN A 21 1.763 -18.693 -2.310 1.00 0.34 H new ATOM 0 HA ASN A 21 1.271 -20.514 -3.484 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.079 -18.785 -5.671 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.373 -20.416 -5.214 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.182 -17.218 -3.502 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.060 -17.111 -4.861 1.00 70.15 H new ATOM 297 N TYR A 22 3.612 -19.395 -4.867 1.00 51.04 N ATOM 298 CA TYR A 22 4.741 -19.539 -5.779 1.00 1.12 C ATOM 299 C TYR A 22 5.965 -20.083 -5.049 1.00 52.41 C ATOM 300 O TYR A 22 5.912 -20.374 -3.854 1.00 62.51 O ATOM 301 CB TYR A 22 5.075 -18.194 -6.427 1.00 61.10 C ATOM 302 CG TYR A 22 4.150 -17.823 -7.563 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.902 -18.711 -8.602 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.523 -16.583 -7.598 1.00 50.10 C ATOM 305 CE1 TYR A 22 3.058 -18.376 -9.643 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.676 -16.240 -8.634 1.00 21.41 C ATOM 307 CZ TYR A 22 2.447 -17.139 -9.654 1.00 34.11 C ATOM 308 OH TYR A 22 1.605 -16.801 -10.688 1.00 55.13 O ATOM 0 H TYR A 22 3.834 -18.917 -3.994 1.00 51.04 H new ATOM 0 HA TYR A 22 4.459 -20.249 -6.556 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.034 -17.414 -5.667 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.099 -18.224 -6.799 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.378 -19.681 -8.596 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.701 -15.876 -6.802 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.877 -19.078 -10.443 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.196 -15.273 -8.645 1.00 21.41 H new ATOM 0 HH TYR A 22 1.256 -15.897 -10.544 1.00 55.13 H new ATOM 318 N LYS A 23 7.068 -20.218 -5.777 1.00 54.25 N ATOM 319 CA LYS A 23 8.308 -20.725 -5.201 1.00 45.31 C ATOM 320 C LYS A 23 9.519 -20.180 -5.953 1.00 22.33 C ATOM 321 O LYS A 23 9.790 -20.578 -7.086 1.00 40.30 O ATOM 322 CB LYS A 23 8.321 -22.255 -5.233 1.00 73.10 C ATOM 323 CG LYS A 23 9.248 -22.876 -4.203 1.00 15.21 C ATOM 324 CD LYS A 23 8.687 -22.746 -2.797 1.00 24.44 C ATOM 325 CE LYS A 23 9.679 -23.236 -1.753 1.00 3.21 C ATOM 326 NZ LYS A 23 9.593 -24.709 -1.554 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.129 -19.983 -6.768 1.00 54.25 H new ATOM 0 HA LYS A 23 8.363 -20.389 -4.166 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.308 -22.622 -5.067 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.621 -22.587 -6.227 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.401 -23.929 -4.438 1.00 15.21 H new ATOM 0 HG3 LYS A 23 10.224 -22.393 -4.252 1.00 15.21 H new ATOM 0 HD2 LYS A 23 8.435 -21.704 -2.600 1.00 24.44 H new ATOM 0 HD3 LYS A 23 7.763 -23.318 -2.719 1.00 24.44 H new ATOM 0 HE2 LYS A 23 10.690 -22.970 -2.060 1.00 3.21 H new ATOM 0 HE3 LYS A 23 9.489 -22.730 -0.806 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 10.285 -25.003 -0.835 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 8.635 -24.961 -1.237 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 9.799 -25.193 -2.451 1.00 45.31 H new ATOM 340 N CYS A 24 10.246 -19.269 -5.314 1.00 62.15 N ATOM 341 CA CYS A 24 11.428 -18.671 -5.920 1.00 54.24 C ATOM 342 C CYS A 24 12.458 -19.740 -6.275 1.00 11.13 C ATOM 343 O CYS A 24 12.856 -20.538 -5.427 1.00 75.22 O ATOM 344 CB CYS A 24 12.050 -17.644 -4.971 1.00 41.15 C ATOM 345 SG CYS A 24 13.066 -16.382 -5.804 1.00 25.54 S ATOM 0 H CYS A 24 10.036 -18.929 -4.375 1.00 62.15 H new ATOM 0 HA CYS A 24 11.120 -18.169 -6.837 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.253 -17.147 -4.418 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.667 -18.167 -4.240 1.00 41.15 H new ATOM 350 N SER A 25 12.884 -19.748 -7.534 1.00 32.52 N ATOM 351 CA SER A 25 13.864 -20.721 -8.003 1.00 1.12 C ATOM 352 C SER A 25 15.265 -20.116 -8.019 1.00 34.44 C ATOM 353 O SER A 25 15.559 -19.226 -8.816 1.00 4.33 O ATOM 354 CB SER A 25 13.494 -21.216 -9.402 1.00 12.42 C ATOM 355 OG SER A 25 14.493 -22.077 -9.919 1.00 23.12 O ATOM 0 H SER A 25 12.566 -19.092 -8.247 1.00 32.52 H new ATOM 0 HA SER A 25 13.859 -21.566 -7.314 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.540 -21.742 -9.365 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.362 -20.364 -10.069 1.00 12.42 H new ATOM 0 HG SER A 25 14.232 -22.381 -10.813 1.00 23.12 H new ATOM 361 N SER A 26 16.125 -20.607 -7.133 1.00 52.34 N ATOM 362 CA SER A 26 17.494 -20.114 -7.042 1.00 21.21 C ATOM 363 C SER A 26 18.307 -20.541 -8.260 1.00 34.35 C ATOM 364 O SER A 26 19.396 -20.022 -8.507 1.00 13.44 O ATOM 365 CB SER A 26 18.160 -20.628 -5.764 1.00 74.32 C ATOM 366 OG SER A 26 17.305 -20.470 -4.645 1.00 45.15 O ATOM 0 H SER A 26 15.898 -21.346 -6.468 1.00 52.34 H new ATOM 0 HA SER A 26 17.461 -19.025 -7.013 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.418 -21.680 -5.883 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.091 -20.088 -5.593 1.00 74.32 H new ATOM 0 HG SER A 26 17.753 -20.807 -3.841 1.00 45.15 H new ATOM 372 N LYS A 27 17.771 -21.490 -9.018 1.00 3.33 N ATOM 373 CA LYS A 27 18.444 -21.988 -10.212 1.00 11.51 C ATOM 374 C LYS A 27 18.534 -20.902 -11.279 1.00 70.43 C ATOM 375 O LYS A 27 19.626 -20.532 -11.710 1.00 4.43 O ATOM 376 CB LYS A 27 17.704 -23.206 -10.770 1.00 73.31 C ATOM 377 CG LYS A 27 18.190 -24.527 -10.200 1.00 63.31 C ATOM 378 CD LYS A 27 17.625 -24.778 -8.812 1.00 11.12 C ATOM 379 CE LYS A 27 17.954 -26.179 -8.321 1.00 54.41 C ATOM 380 NZ LYS A 27 17.945 -26.262 -6.834 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.871 -21.931 -8.827 1.00 3.33 H new ATOM 0 HA LYS A 27 19.455 -22.282 -9.932 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.639 -23.100 -10.562 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.817 -23.224 -11.854 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.899 -25.340 -10.865 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.279 -24.526 -10.156 1.00 63.31 H new ATOM 0 HD2 LYS A 27 18.029 -24.043 -8.115 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.544 -24.642 -8.828 1.00 11.12 H new ATOM 0 HE2 LYS A 27 17.231 -26.886 -8.729 1.00 54.41 H new ATOM 0 HE3 LYS A 27 18.934 -26.474 -8.695 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 18.174 -27.233 -6.539 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 18.652 -25.606 -6.445 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 17.002 -26.005 -6.478 1.00 44.32 H new ATOM 394 N ASP A 28 17.381 -20.395 -11.699 1.00 70.12 N ATOM 395 CA ASP A 28 17.330 -19.348 -12.714 1.00 12.34 C ATOM 396 C ASP A 28 16.970 -18.004 -12.090 1.00 30.23 C ATOM 397 O ASP A 28 16.668 -17.041 -12.796 1.00 2.20 O ATOM 398 CB ASP A 28 16.314 -19.710 -13.798 1.00 23.31 C ATOM 399 CG ASP A 28 16.976 -20.201 -15.071 1.00 63.22 C ATOM 400 OD1 ASP A 28 17.936 -19.548 -15.531 1.00 23.13 O ATOM 401 OD2 ASP A 28 16.535 -21.240 -15.606 1.00 74.32 O1- ATOM 0 H ASP A 28 16.468 -20.691 -11.353 1.00 70.12 H new ATOM 0 HA ASP A 28 18.318 -19.265 -13.166 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.643 -20.481 -13.420 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.701 -18.837 -14.024 1.00 23.31 H new ATOM 406 N LEU A 29 17.002 -17.945 -10.763 1.00 12.24 N ATOM 407 CA LEU A 29 16.679 -16.718 -10.043 1.00 14.53 C ATOM 408 C LEU A 29 15.338 -16.154 -10.504 1.00 31.13 C ATOM 409 O LEU A 29 15.190 -14.945 -10.679 1.00 63.14 O ATOM 410 CB LEU A 29 17.780 -15.677 -10.249 1.00 14.51 C ATOM 411 CG LEU A 29 19.177 -16.074 -9.770 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.219 -15.097 -10.292 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.220 -16.141 -8.250 1.00 71.40 C ATOM 0 H LEU A 29 17.248 -18.733 -10.164 1.00 12.24 H new ATOM 0 HA LEU A 29 16.608 -16.957 -8.982 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.835 -15.441 -11.312 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.488 -14.762 -9.734 1.00 14.51 H new ATOM 0 HG LEU A 29 19.408 -17.064 -10.165 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.207 -15.396 -9.941 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.206 -15.099 -11.382 1.00 55.04 H new ATOM 0 HD13 LEU A 29 19.993 -14.095 -9.928 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.221 -16.425 -7.927 1.00 71.40 H new ATOM 0 HD22 LEU A 29 18.968 -15.165 -7.835 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.502 -16.881 -7.898 1.00 71.40 H new ATOM 425 N TRP A 30 14.366 -17.038 -10.696 1.00 32.21 N ATOM 426 CA TRP A 30 13.036 -16.627 -11.134 1.00 53.11 C ATOM 427 C TRP A 30 11.955 -17.313 -10.306 1.00 14.33 C ATOM 428 O TRP A 30 12.139 -18.434 -9.831 1.00 3.31 O ATOM 429 CB TRP A 30 12.843 -16.951 -12.616 1.00 44.30 C ATOM 430 CG TRP A 30 12.613 -18.408 -12.881 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.410 -19.447 -12.492 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.515 -18.987 -13.595 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.873 -20.637 -12.921 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.710 -20.382 -13.599 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.385 -18.463 -14.229 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.818 -21.256 -14.214 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.501 -19.332 -14.838 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.720 -20.716 -14.827 1.00 2.33 C ATOM 0 H TRP A 30 14.473 -18.043 -10.556 1.00 32.21 H new ATOM 0 HA TRP A 30 12.949 -15.550 -10.990 1.00 53.11 H new ATOM 0 HB2 TRP A 30 11.995 -16.382 -12.998 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.723 -16.623 -13.170 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.327 -19.348 -11.930 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.275 -21.561 -12.761 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.206 -17.398 -14.242 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.987 -22.323 -14.208 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.625 -18.938 -15.332 1.00 32.53 H new ATOM 0 HH2 TRP A 30 9.009 -21.369 -15.311 1.00 2.33 H new ATOM 449 N CYS A 31 10.826 -16.633 -10.136 1.00 52.24 N ATOM 450 CA CYS A 31 9.714 -17.176 -9.365 1.00 15.54 C ATOM 451 C CYS A 31 9.050 -18.332 -10.108 1.00 65.10 C ATOM 452 O CYS A 31 8.405 -18.135 -11.138 1.00 65.15 O ATOM 453 CB CYS A 31 8.684 -16.082 -9.077 1.00 31.53 C ATOM 454 SG CYS A 31 9.404 -14.526 -8.461 1.00 20.04 S ATOM 0 H CYS A 31 10.657 -15.704 -10.522 1.00 52.24 H new ATOM 0 HA CYS A 31 10.108 -17.553 -8.421 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.125 -15.875 -9.990 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.969 -16.455 -8.343 1.00 31.53 H new ATOM 459 N LYS A 32 9.212 -19.539 -9.578 1.00 72.54 N ATOM 460 CA LYS A 32 8.629 -20.728 -10.187 1.00 32.34 C ATOM 461 C LYS A 32 7.230 -20.990 -9.639 1.00 33.23 C ATOM 462 O LYS A 32 6.756 -20.276 -8.755 1.00 31.12 O ATOM 463 CB LYS A 32 9.522 -21.946 -9.938 1.00 55.02 C ATOM 464 CG LYS A 32 10.493 -22.230 -11.070 1.00 75.53 C ATOM 465 CD LYS A 32 11.240 -23.535 -10.850 1.00 62.23 C ATOM 466 CE LYS A 32 10.592 -24.683 -11.610 1.00 11.23 C ATOM 467 NZ LYS A 32 11.215 -25.993 -11.272 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.743 -19.720 -8.726 1.00 72.54 H new ATOM 0 HA LYS A 32 8.553 -20.555 -11.260 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.085 -21.791 -9.018 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.892 -22.822 -9.782 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.950 -22.275 -12.014 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.207 -21.410 -11.152 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.275 -23.422 -11.173 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.262 -23.768 -9.785 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.527 -24.717 -11.379 1.00 11.23 H new ATOM 0 HE3 LYS A 32 10.680 -24.505 -12.682 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.746 -26.750 -11.810 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 12.226 -25.970 -11.516 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.109 -26.175 -10.254 1.00 60.44 H new ATOM 481 N TYR A 33 6.574 -22.017 -10.168 1.00 42.53 N ATOM 482 CA TYR A 33 5.229 -22.372 -9.732 1.00 13.01 C ATOM 483 C TYR A 33 5.276 -23.341 -8.555 1.00 25.31 C ATOM 484 O TYR A 33 5.995 -24.340 -8.586 1.00 63.32 O ATOM 485 CB TYR A 33 4.443 -22.993 -10.888 1.00 71.53 C ATOM 486 CG TYR A 33 4.281 -22.071 -12.075 1.00 65.34 C ATOM 487 CD1 TYR A 33 5.144 -22.147 -13.162 1.00 51.22 C ATOM 488 CD2 TYR A 33 3.266 -21.123 -12.110 1.00 3.42 C ATOM 489 CE1 TYR A 33 5.000 -21.306 -14.248 1.00 54.04 C ATOM 490 CE2 TYR A 33 3.114 -20.279 -13.193 1.00 30.42 C ATOM 491 CZ TYR A 33 3.983 -20.374 -14.259 1.00 65.33 C ATOM 492 OH TYR A 33 3.836 -19.534 -15.339 1.00 74.12 O ATOM 0 H TYR A 33 6.952 -22.618 -10.900 1.00 42.53 H new ATOM 0 HA TYR A 33 4.727 -21.460 -9.408 1.00 13.01 H new ATOM 0 HB2 TYR A 33 4.948 -23.903 -11.212 1.00 71.53 H new ATOM 0 HB3 TYR A 33 3.456 -23.286 -10.529 1.00 71.53 H new ATOM 0 HD1 TYR A 33 5.941 -22.876 -13.157 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.584 -21.045 -11.276 1.00 3.42 H new ATOM 0 HE1 TYR A 33 5.680 -21.378 -15.084 1.00 54.04 H new ATOM 0 HE2 TYR A 33 2.319 -19.549 -13.205 1.00 30.42 H new ATOM 0 HH TYR A 33 3.072 -18.939 -15.189 1.00 74.12 H new