USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 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= -0.0237 K(o=-0.024,f=-1.2!) USER MOD Single : A 17 LYS NZ :NH3+ -151:sc= -0.168 (180deg=-1.01) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.11) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0108) USER MOD Single : A 25 SER OG : rot -160:sc= -0.211 USER MOD Single : A 26 SER OG : rot 180:sc= 0.00561 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 6.842 -14.581 -13.751 1.00 42.35 N ATOM 100 CA ALA A 8 7.923 -14.561 -14.728 1.00 21.41 C ATOM 101 C ALA A 8 8.924 -13.454 -14.417 1.00 62.40 C ATOM 102 O ALA A 8 9.552 -12.899 -15.319 1.00 64.32 O ATOM 103 CB ALA A 8 7.363 -14.389 -16.132 1.00 43.33 C ATOM 0 HA ALA A 8 8.447 -15.515 -14.672 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.182 -14.376 -16.851 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.693 -15.218 -16.360 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.813 -13.450 -16.192 1.00 43.33 H new ATOM 109 N SER A 9 9.068 -13.136 -13.135 1.00 22.43 N ATOM 110 CA SER A 9 9.991 -12.091 -12.704 1.00 5.15 C ATOM 111 C SER A 9 11.224 -12.695 -12.039 1.00 0.41 C ATOM 112 O SER A 9 11.235 -13.873 -11.681 1.00 24.12 O ATOM 113 CB SER A 9 9.294 -11.132 -11.737 1.00 25.31 C ATOM 114 OG SER A 9 9.843 -9.829 -11.827 1.00 53.42 O ATOM 0 H SER A 9 8.557 -13.587 -12.376 1.00 22.43 H new ATOM 0 HA SER A 9 10.311 -11.537 -13.587 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.228 -11.097 -11.960 1.00 25.31 H new ATOM 0 HB3 SER A 9 9.394 -11.503 -10.717 1.00 25.31 H new ATOM 0 HG SER A 9 9.379 -9.235 -11.201 1.00 53.42 H new ATOM 120 N ARG A 10 12.260 -11.878 -11.878 1.00 50.11 N ATOM 121 CA ARG A 10 13.499 -12.331 -11.256 1.00 34.34 C ATOM 122 C ARG A 10 13.467 -12.102 -9.748 1.00 72.10 C ATOM 123 O ARG A 10 12.687 -11.291 -9.249 1.00 31.13 O ATOM 124 CB ARG A 10 14.697 -11.603 -11.867 1.00 33.42 C ATOM 125 CG ARG A 10 14.964 -11.979 -13.316 1.00 13.14 C ATOM 126 CD ARG A 10 16.446 -11.900 -13.648 1.00 44.41 C ATOM 127 NE ARG A 10 16.759 -12.553 -14.916 1.00 11.22 N ATOM 128 CZ ARG A 10 16.503 -12.015 -16.103 1.00 12.24 C ATOM 129 NH1 ARG A 10 15.933 -10.820 -16.184 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 16.816 -12.671 -17.213 1.00 12.20 N ATOM 0 H ARG A 10 12.266 -10.900 -12.169 1.00 50.11 H new ATOM 0 HA ARG A 10 13.598 -13.400 -11.441 1.00 34.34 H new ATOM 0 HB2 ARG A 10 14.529 -10.528 -11.805 1.00 33.42 H new ATOM 0 HB3 ARG A 10 15.585 -11.821 -11.274 1.00 33.42 H new ATOM 0 HG2 ARG A 10 14.601 -12.990 -13.504 1.00 13.14 H new ATOM 0 HG3 ARG A 10 14.406 -11.313 -13.975 1.00 13.14 H new ATOM 0 HD2 ARG A 10 16.752 -10.855 -13.693 1.00 44.41 H new ATOM 0 HD3 ARG A 10 17.022 -12.366 -12.848 1.00 44.41 H new ATOM 0 HE ARG A 10 17.198 -13.473 -14.889 1.00 11.22 H new ATOM 0 HH11 ARG A 10 15.690 -10.312 -15.333 1.00 61.42 H new ATOM 0 HH12 ARG A 10 15.737 -10.409 -17.097 1.00 61.42 H new ATOM 0 HH21 ARG A 10 17.254 -13.590 -17.156 1.00 12.20 H new ATOM 0 HH22 ARG A 10 16.618 -12.256 -18.124 1.00 12.20 H new ATOM 144 N CYS A 11 14.319 -12.822 -9.026 1.00 65.31 N ATOM 145 CA CYS A 11 14.388 -12.700 -7.576 1.00 73.31 C ATOM 146 C CYS A 11 15.542 -13.526 -7.015 1.00 31.33 C ATOM 147 O CYS A 11 16.258 -14.197 -7.757 1.00 31.22 O ATOM 148 CB CYS A 11 13.069 -13.146 -6.941 1.00 34.22 C ATOM 149 SG CYS A 11 12.788 -14.946 -7.000 1.00 75.14 S ATOM 0 H CYS A 11 14.972 -13.497 -9.423 1.00 65.31 H new ATOM 0 HA CYS A 11 14.563 -11.652 -7.333 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.050 -12.820 -5.901 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.245 -12.643 -7.448 1.00 34.22 H new ATOM 154 N SER A 12 15.714 -13.473 -5.697 1.00 0.14 N ATOM 155 CA SER A 12 16.782 -14.215 -5.036 1.00 52.12 C ATOM 156 C SER A 12 16.251 -14.959 -3.815 1.00 40.24 C ATOM 157 O SER A 12 15.190 -14.642 -3.275 1.00 64.52 O ATOM 158 CB SER A 12 17.907 -13.265 -4.619 1.00 31.51 C ATOM 159 OG SER A 12 18.860 -13.117 -5.657 1.00 44.41 O ATOM 0 H SER A 12 15.128 -12.925 -5.067 1.00 0.14 H new ATOM 0 HA SER A 12 17.175 -14.946 -5.742 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.489 -12.291 -4.363 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.397 -13.647 -3.723 1.00 31.51 H new ATOM 0 HG SER A 12 19.567 -12.504 -5.367 1.00 44.41 H new ATOM 165 N PRO A 13 17.005 -15.973 -3.367 1.00 24.32 N ATOM 166 CA PRO A 13 16.631 -16.784 -2.204 1.00 60.42 C ATOM 167 C PRO A 13 16.731 -16.006 -0.897 1.00 71.01 C ATOM 168 O PRO A 13 16.140 -16.389 0.113 1.00 74.03 O ATOM 169 CB PRO A 13 17.652 -17.925 -2.226 1.00 4.45 C ATOM 170 CG PRO A 13 18.832 -17.365 -2.942 1.00 53.31 C ATOM 171 CD PRO A 13 18.281 -16.407 -3.961 1.00 1.04 C ATOM 0 HA PRO A 13 15.595 -17.118 -2.256 1.00 60.42 H new ATOM 0 HB2 PRO A 13 17.915 -18.240 -1.216 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.256 -18.801 -2.740 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.503 -16.856 -2.250 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.409 -18.156 -3.422 1.00 53.31 H new ATOM 0 HD2 PRO A 13 18.954 -15.566 -4.126 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.131 -16.890 -4.927 1.00 1.04 H new ATOM 179 N LYS A 14 17.481 -14.909 -0.924 1.00 72.01 N ATOM 180 CA LYS A 14 17.656 -14.074 0.258 1.00 72.32 C ATOM 181 C LYS A 14 16.658 -12.921 0.264 1.00 63.30 C ATOM 182 O LYS A 14 16.190 -12.498 1.319 1.00 12.54 O ATOM 183 CB LYS A 14 19.084 -13.526 0.313 1.00 14.54 C ATOM 184 CG LYS A 14 19.442 -12.643 -0.871 1.00 61.00 C ATOM 185 CD LYS A 14 20.828 -12.038 -0.716 1.00 45.10 C ATOM 186 CE LYS A 14 21.907 -12.978 -1.233 1.00 32.43 C ATOM 187 NZ LYS A 14 23.274 -12.471 -0.932 1.00 64.13 N1+ ATOM 0 H LYS A 14 17.977 -14.578 -1.752 1.00 72.01 H new ATOM 0 HA LYS A 14 17.475 -14.692 1.138 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.210 -12.955 1.233 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.783 -14.361 0.358 1.00 14.54 H new ATOM 0 HG2 LYS A 14 19.400 -13.229 -1.789 1.00 61.00 H new ATOM 0 HG3 LYS A 14 18.705 -11.846 -0.968 1.00 61.00 H new ATOM 0 HD2 LYS A 14 20.877 -11.093 -1.258 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.013 -11.813 0.334 1.00 45.10 H new ATOM 0 HE2 LYS A 14 21.777 -13.962 -0.783 1.00 32.43 H new ATOM 0 HE3 LYS A 14 21.795 -13.103 -2.310 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 23.981 -13.139 -1.300 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 23.407 -11.543 -1.382 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 23.390 -12.376 0.097 1.00 64.13 H new ATOM 201 N ASN A 15 16.333 -12.420 -0.924 1.00 73.33 N ATOM 202 CA ASN A 15 15.389 -11.316 -1.056 1.00 14.32 C ATOM 203 C ASN A 15 14.271 -11.671 -2.031 1.00 31.45 C ATOM 204 O ASN A 15 14.137 -11.055 -3.089 1.00 73.52 O ATOM 205 CB ASN A 15 16.111 -10.052 -1.527 1.00 20.35 C ATOM 206 CG ASN A 15 16.992 -9.453 -0.449 1.00 54.24 C ATOM 207 OD1 ASN A 15 16.807 -9.720 0.739 1.00 4.04 O ATOM 208 ND2 ASN A 15 17.957 -8.639 -0.858 1.00 75.12 N ATOM 0 H ASN A 15 16.709 -12.761 -1.809 1.00 73.33 H new ATOM 0 HA ASN A 15 14.948 -11.129 -0.077 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.720 -10.289 -2.400 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.375 -9.313 -1.843 1.00 20.35 H new ATOM 0 HD21 ASN A 15 18.582 -8.206 -0.178 1.00 75.12 H new ATOM 0 HD22 ASN A 15 18.074 -8.446 -1.853 1.00 75.12 H new ATOM 215 N ASP A 16 13.471 -12.667 -1.668 1.00 24.31 N ATOM 216 CA ASP A 16 12.363 -13.104 -2.511 1.00 0.44 C ATOM 217 C ASP A 16 11.109 -12.284 -2.226 1.00 51.11 C ATOM 218 O ASP A 16 10.470 -12.446 -1.186 1.00 12.13 O ATOM 219 CB ASP A 16 12.078 -14.590 -2.286 1.00 11.43 C ATOM 220 CG ASP A 16 10.708 -14.999 -2.790 1.00 62.32 C ATOM 221 OD1 ASP A 16 9.929 -15.565 -1.995 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.414 -14.752 -3.978 1.00 42.24 O1- ATOM 0 H ASP A 16 13.568 -13.187 -0.796 1.00 24.31 H new ATOM 0 HA ASP A 16 12.648 -12.951 -3.552 1.00 0.44 H new ATOM 0 HB2 ASP A 16 12.840 -15.184 -2.791 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.152 -14.814 -1.222 1.00 11.43 H new ATOM 227 N LYS A 17 10.761 -11.401 -3.157 1.00 23.35 N ATOM 228 CA LYS A 17 9.583 -10.555 -3.008 1.00 42.15 C ATOM 229 C LYS A 17 8.576 -10.823 -4.122 1.00 51.55 C ATOM 230 O LYS A 17 8.185 -9.912 -4.851 1.00 62.31 O ATOM 231 CB LYS A 17 9.985 -9.079 -3.014 1.00 23.24 C ATOM 232 CG LYS A 17 10.573 -8.603 -1.698 1.00 75.45 C ATOM 233 CD LYS A 17 12.075 -8.830 -1.642 1.00 63.25 C ATOM 234 CE LYS A 17 12.840 -7.643 -2.207 1.00 34.24 C ATOM 235 NZ LYS A 17 13.022 -7.753 -3.681 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.279 -11.253 -4.023 1.00 23.35 H new ATOM 0 HA LYS A 17 9.114 -10.793 -2.053 1.00 42.15 H new ATOM 0 HB2 LYS A 17 10.712 -8.913 -3.808 1.00 23.24 H new ATOM 0 HB3 LYS A 17 9.110 -8.474 -3.251 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.360 -7.542 -1.566 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.094 -9.130 -0.873 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.380 -9.002 -0.610 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.329 -9.729 -2.204 1.00 63.25 H new ATOM 0 HE2 LYS A 17 12.305 -6.722 -1.975 1.00 34.24 H new ATOM 0 HE3 LYS A 17 13.815 -7.576 -1.724 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.896 -7.264 -3.960 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 13.085 -8.756 -3.949 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 12.212 -7.316 -4.164 1.00 14.50 H new ATOM 249 N CYS A 18 8.158 -12.078 -4.245 1.00 5.25 N ATOM 250 CA CYS A 18 7.195 -12.467 -5.269 1.00 75.04 C ATOM 251 C CYS A 18 5.862 -12.860 -4.641 1.00 70.24 C ATOM 252 O CYS A 18 5.804 -13.250 -3.475 1.00 33.01 O ATOM 253 CB CYS A 18 7.743 -13.629 -6.100 1.00 20.31 C ATOM 254 SG CYS A 18 8.665 -13.113 -7.584 1.00 55.44 S ATOM 0 H CYS A 18 8.471 -12.844 -3.648 1.00 5.25 H new ATOM 0 HA CYS A 18 7.030 -11.609 -5.921 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.396 -14.234 -5.472 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.913 -14.267 -6.405 1.00 20.31 H new ATOM 259 N CYS A 19 4.792 -12.755 -5.423 1.00 73.24 N ATOM 260 CA CYS A 19 3.458 -13.099 -4.944 1.00 63.43 C ATOM 261 C CYS A 19 3.445 -14.495 -4.328 1.00 52.23 C ATOM 262 O CYS A 19 4.328 -15.317 -4.571 1.00 22.54 O ATOM 263 CB CYS A 19 2.449 -13.027 -6.091 1.00 61.42 C ATOM 264 SG CYS A 19 1.663 -11.395 -6.288 1.00 33.31 S ATOM 0 H CYS A 19 4.823 -12.435 -6.391 1.00 73.24 H new ATOM 0 HA CYS A 19 3.177 -12.379 -4.175 1.00 63.43 H new ATOM 0 HB2 CYS A 19 2.953 -13.291 -7.021 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.673 -13.775 -5.926 1.00 61.42 H new ATOM 0 HG CYS A 19 0.828 -11.433 -7.284 1.00 33.31 H new ATOM 269 N PRO A 20 2.419 -14.770 -3.508 1.00 55.32 N ATOM 270 CA PRO A 20 2.265 -16.065 -2.840 1.00 64.03 C ATOM 271 C PRO A 20 1.913 -17.183 -3.816 1.00 53.22 C ATOM 272 O PRO A 20 1.743 -16.945 -5.011 1.00 4.23 O ATOM 273 CB PRO A 20 1.111 -15.826 -1.863 1.00 1.15 C ATOM 274 CG PRO A 20 0.330 -14.709 -2.466 1.00 72.13 C ATOM 275 CD PRO A 20 1.330 -13.837 -3.172 1.00 53.44 C ATOM 0 HA PRO A 20 3.189 -16.387 -2.359 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.498 -16.720 -1.747 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.480 -15.562 -0.872 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.418 -15.088 -3.163 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.204 -14.148 -1.699 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.904 -13.378 -4.064 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.679 -13.026 -2.532 1.00 53.44 H new ATOM 283 N ASN A 21 1.804 -18.402 -3.298 1.00 0.34 N ATOM 284 CA ASN A 21 1.471 -19.557 -4.125 1.00 31.11 C ATOM 285 C ASN A 21 2.558 -19.810 -5.166 1.00 11.01 C ATOM 286 O ASN A 21 2.285 -20.332 -6.248 1.00 61.11 O ATOM 287 CB ASN A 21 0.124 -19.342 -4.818 1.00 21.30 C ATOM 288 CG ASN A 21 -0.903 -18.708 -3.901 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.268 -19.278 -2.873 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.376 -17.524 -4.271 1.00 70.15 N ATOM 0 H ASN A 21 1.941 -18.616 -2.310 1.00 0.34 H new ATOM 0 HA ASN A 21 1.403 -20.431 -3.477 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.266 -18.708 -5.693 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.254 -20.300 -5.176 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.071 -17.050 -3.694 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.044 -17.089 -5.132 1.00 70.15 H new ATOM 297 N TYR A 22 3.788 -19.438 -4.832 1.00 51.04 N ATOM 298 CA TYR A 22 4.915 -19.624 -5.739 1.00 1.12 C ATOM 299 C TYR A 22 6.170 -20.026 -4.971 1.00 52.41 C ATOM 300 O TYR A 22 6.186 -20.031 -3.740 1.00 62.51 O ATOM 301 CB TYR A 22 5.176 -18.341 -6.530 1.00 61.10 C ATOM 302 CG TYR A 22 4.122 -18.048 -7.572 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.696 -19.033 -8.456 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.550 -16.785 -7.675 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.733 -18.768 -9.410 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.586 -16.513 -8.625 1.00 21.41 C ATOM 307 CZ TYR A 22 2.180 -17.507 -9.490 1.00 34.11 C ATOM 308 OH TYR A 22 1.220 -17.239 -10.439 1.00 55.13 O ATOM 0 H TYR A 22 4.031 -19.006 -3.940 1.00 51.04 H new ATOM 0 HA TYR A 22 4.663 -20.426 -6.433 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.233 -17.502 -5.837 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.147 -18.417 -7.019 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.125 -20.022 -8.396 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.865 -16.003 -7.000 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.415 -19.544 -10.090 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.152 -15.526 -8.690 1.00 21.41 H new ATOM 0 HH TYR A 22 0.934 -16.305 -10.360 1.00 55.13 H new ATOM 318 N LYS A 23 7.224 -20.363 -5.708 1.00 54.25 N ATOM 319 CA LYS A 23 8.486 -20.765 -5.099 1.00 45.31 C ATOM 320 C LYS A 23 9.671 -20.209 -5.886 1.00 22.33 C ATOM 321 O LYS A 23 9.864 -20.543 -7.055 1.00 40.30 O ATOM 322 CB LYS A 23 8.579 -22.291 -5.029 1.00 73.10 C ATOM 323 CG LYS A 23 9.232 -22.803 -3.756 1.00 15.21 C ATOM 324 CD LYS A 23 10.737 -22.599 -3.781 1.00 24.44 C ATOM 325 CE LYS A 23 11.465 -23.873 -4.183 1.00 3.21 C ATOM 326 NZ LYS A 23 11.493 -24.869 -3.076 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.229 -20.365 -6.728 1.00 54.25 H new ATOM 0 HA LYS A 23 8.519 -20.358 -4.088 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.577 -22.712 -5.108 1.00 73.10 H new ATOM 0 HB3 LYS A 23 9.145 -22.652 -5.888 1.00 73.10 H new ATOM 0 HG2 LYS A 23 8.808 -22.286 -2.895 1.00 15.21 H new ATOM 0 HG3 LYS A 23 9.010 -23.863 -3.633 1.00 15.21 H new ATOM 0 HD2 LYS A 23 10.986 -21.800 -4.480 1.00 24.44 H new ATOM 0 HD3 LYS A 23 11.078 -22.279 -2.797 1.00 24.44 H new ATOM 0 HE2 LYS A 23 10.977 -24.311 -5.053 1.00 3.21 H new ATOM 0 HE3 LYS A 23 12.486 -23.630 -4.479 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 12.083 -25.679 -3.353 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 11.890 -24.428 -2.222 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 10.526 -25.197 -2.879 1.00 45.31 H new ATOM 340 N CYS A 24 10.460 -19.363 -5.234 1.00 62.15 N ATOM 341 CA CYS A 24 11.626 -18.761 -5.871 1.00 54.24 C ATOM 342 C CYS A 24 12.652 -19.827 -6.246 1.00 11.13 C ATOM 343 O CYS A 24 13.167 -20.538 -5.383 1.00 75.22 O ATOM 344 CB CYS A 24 12.265 -17.728 -4.942 1.00 41.15 C ATOM 345 SG CYS A 24 13.220 -16.439 -5.806 1.00 25.54 S ATOM 0 H CYS A 24 10.314 -19.078 -4.265 1.00 62.15 H new ATOM 0 HA CYS A 24 11.294 -18.264 -6.782 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.481 -17.251 -4.353 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.922 -18.243 -4.241 1.00 41.15 H new ATOM 350 N SER A 25 12.944 -19.932 -7.538 1.00 32.52 N ATOM 351 CA SER A 25 13.905 -20.912 -8.029 1.00 1.12 C ATOM 352 C SER A 25 15.315 -20.331 -8.043 1.00 34.44 C ATOM 353 O SER A 25 15.610 -19.408 -8.802 1.00 4.33 O ATOM 354 CB SER A 25 13.519 -21.378 -9.433 1.00 12.42 C ATOM 355 OG SER A 25 14.500 -22.248 -9.971 1.00 23.12 O ATOM 0 H SER A 25 12.528 -19.349 -8.265 1.00 32.52 H new ATOM 0 HA SER A 25 13.890 -21.768 -7.354 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.556 -21.888 -9.398 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.398 -20.514 -10.086 1.00 12.42 H new ATOM 0 HG SER A 25 14.410 -22.280 -10.946 1.00 23.12 H new ATOM 361 N SER A 26 16.182 -20.878 -7.197 1.00 52.34 N ATOM 362 CA SER A 26 17.561 -20.412 -7.109 1.00 21.21 C ATOM 363 C SER A 26 18.345 -20.793 -8.362 1.00 34.35 C ATOM 364 O SER A 26 19.446 -20.296 -8.594 1.00 13.44 O ATOM 365 CB SER A 26 18.241 -20.998 -5.870 1.00 74.32 C ATOM 366 OG SER A 26 17.331 -21.099 -4.788 1.00 45.15 O ATOM 0 H SER A 26 15.954 -21.644 -6.563 1.00 52.34 H new ATOM 0 HA SER A 26 17.547 -19.325 -7.027 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.643 -21.984 -6.104 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.084 -20.370 -5.583 1.00 74.32 H new ATOM 0 HG SER A 26 17.790 -21.478 -4.009 1.00 45.15 H new ATOM 372 N LYS A 27 17.769 -21.680 -9.165 1.00 3.33 N ATOM 373 CA LYS A 27 18.410 -22.129 -10.395 1.00 11.51 C ATOM 374 C LYS A 27 18.497 -20.993 -11.409 1.00 70.43 C ATOM 375 O LYS A 27 19.586 -20.620 -11.844 1.00 4.43 O ATOM 376 CB LYS A 27 17.638 -23.305 -10.997 1.00 73.31 C ATOM 377 CG LYS A 27 18.038 -24.654 -10.422 1.00 63.31 C ATOM 378 CD LYS A 27 17.481 -24.851 -9.022 1.00 11.12 C ATOM 379 CE LYS A 27 17.740 -26.260 -8.513 1.00 54.41 C ATOM 380 NZ LYS A 27 19.146 -26.433 -8.052 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.858 -22.103 -8.986 1.00 3.33 H new ATOM 0 HA LYS A 27 19.422 -22.453 -10.150 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.572 -23.151 -10.832 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.795 -23.318 -12.076 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.677 -25.450 -11.074 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.125 -24.732 -10.396 1.00 63.31 H new ATOM 0 HD2 LYS A 27 17.935 -24.129 -8.344 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.409 -24.655 -9.025 1.00 11.12 H new ATOM 0 HE2 LYS A 27 17.059 -26.480 -7.691 1.00 54.41 H new ATOM 0 HE3 LYS A 27 17.527 -26.977 -9.305 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 19.283 -27.406 -7.713 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 19.796 -26.247 -8.842 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 19.342 -25.766 -7.279 1.00 44.32 H new ATOM 394 N ASP A 28 17.344 -20.447 -11.780 1.00 70.12 N ATOM 395 CA ASP A 28 17.291 -19.351 -12.740 1.00 12.34 C ATOM 396 C ASP A 28 16.948 -18.036 -12.048 1.00 30.23 C ATOM 397 O ASP A 28 16.633 -17.041 -12.701 1.00 2.20 O ATOM 398 CB ASP A 28 16.261 -19.650 -13.831 1.00 23.31 C ATOM 399 CG ASP A 28 16.902 -20.158 -15.108 1.00 63.22 C ATOM 400 OD1 ASP A 28 16.654 -19.558 -16.176 1.00 23.13 O ATOM 401 OD2 ASP A 28 17.652 -21.154 -15.041 1.00 74.32 O1- ATOM 0 H ASP A 28 16.434 -20.746 -11.430 1.00 70.12 H new ATOM 0 HA ASP A 28 18.276 -19.254 -13.196 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.552 -20.392 -13.464 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.693 -18.746 -14.048 1.00 23.31 H new ATOM 406 N LEU A 29 17.011 -18.040 -10.720 1.00 12.24 N ATOM 407 CA LEU A 29 16.706 -16.847 -9.937 1.00 14.53 C ATOM 408 C LEU A 29 15.359 -16.259 -10.344 1.00 31.13 C ATOM 409 O LEU A 29 15.201 -15.041 -10.424 1.00 63.14 O ATOM 410 CB LEU A 29 17.807 -15.800 -10.115 1.00 14.51 C ATOM 411 CG LEU A 29 19.219 -16.239 -9.726 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.215 -15.118 -9.977 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.260 -16.674 -8.268 1.00 71.40 C ATOM 0 H LEU A 29 17.270 -18.855 -10.164 1.00 12.24 H new ATOM 0 HA LEU A 29 16.654 -17.135 -8.887 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.820 -15.489 -11.160 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.545 -14.922 -9.524 1.00 14.51 H new ATOM 0 HG LEU A 29 19.497 -17.091 -10.347 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.214 -15.449 -9.694 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.206 -14.853 -11.034 1.00 55.04 H new ATOM 0 HD13 LEU A 29 19.940 -14.247 -9.383 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.273 -16.983 -8.009 1.00 71.40 H new ATOM 0 HD22 LEU A 29 18.961 -15.841 -7.631 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.576 -17.509 -8.118 1.00 71.40 H new ATOM 425 N TRP A 30 14.390 -17.131 -10.597 1.00 32.21 N ATOM 426 CA TRP A 30 13.055 -16.697 -10.993 1.00 53.11 C ATOM 427 C TRP A 30 11.984 -17.452 -10.213 1.00 14.33 C ATOM 428 O TRP A 30 12.183 -18.601 -9.818 1.00 3.31 O ATOM 429 CB TRP A 30 12.853 -16.906 -12.494 1.00 44.30 C ATOM 430 CG TRP A 30 12.592 -18.335 -12.866 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.351 -19.419 -12.533 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.496 -18.831 -13.643 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.793 -20.561 -13.056 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.654 -20.227 -13.740 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.396 -18.233 -14.263 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.754 -21.032 -14.434 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.504 -19.033 -14.952 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.687 -20.420 -15.032 1.00 2.33 C ATOM 0 H TRP A 30 14.503 -18.143 -10.535 1.00 32.21 H new ATOM 0 HA TRP A 30 12.963 -15.635 -10.766 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.017 -16.292 -12.830 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.738 -16.556 -13.025 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.256 -19.385 -11.945 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.166 -21.504 -12.952 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.245 -17.165 -14.205 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.894 -22.101 -14.498 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.651 -18.581 -15.437 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.971 -21.018 -15.577 1.00 2.33 H new ATOM 449 N CYS A 31 10.846 -16.800 -9.996 1.00 52.24 N ATOM 450 CA CYS A 31 9.743 -17.409 -9.264 1.00 15.54 C ATOM 451 C CYS A 31 9.098 -18.526 -10.080 1.00 65.10 C ATOM 452 O CYS A 31 8.460 -18.274 -11.103 1.00 65.15 O ATOM 453 CB CYS A 31 8.695 -16.353 -8.907 1.00 31.53 C ATOM 454 SG CYS A 31 9.388 -14.836 -8.176 1.00 20.04 S ATOM 0 H CYS A 31 10.664 -15.849 -10.317 1.00 52.24 H new ATOM 0 HA CYS A 31 10.144 -17.839 -8.346 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.140 -16.089 -9.807 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.981 -16.787 -8.207 1.00 31.53 H new ATOM 459 N LYS A 32 9.270 -19.761 -9.623 1.00 72.54 N ATOM 460 CA LYS A 32 8.705 -20.917 -10.308 1.00 32.34 C ATOM 461 C LYS A 32 7.304 -21.227 -9.789 1.00 33.23 C ATOM 462 O LYS A 32 6.813 -20.570 -8.870 1.00 31.12 O ATOM 463 CB LYS A 32 9.609 -22.138 -10.125 1.00 55.02 C ATOM 464 CG LYS A 32 10.699 -22.251 -11.176 1.00 75.53 C ATOM 465 CD LYS A 32 11.460 -23.561 -11.053 1.00 62.23 C ATOM 466 CE LYS A 32 10.793 -24.669 -11.853 1.00 11.23 C ATOM 467 NZ LYS A 32 11.239 -26.019 -11.408 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.797 -19.987 -8.780 1.00 72.54 H new ATOM 0 HA LYS A 32 8.636 -20.679 -11.370 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.070 -22.093 -9.139 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.997 -23.040 -10.150 1.00 55.02 H new ATOM 0 HG2 LYS A 32 10.256 -22.178 -12.169 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.392 -21.416 -11.074 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.483 -23.423 -11.403 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.518 -23.852 -10.004 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.711 -24.591 -11.749 1.00 11.23 H new ATOM 0 HE3 LYS A 32 11.022 -24.541 -12.911 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.762 -26.747 -11.977 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 12.268 -26.103 -11.531 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 10.998 -26.151 -10.405 1.00 60.44 H new ATOM 481 N TYR A 33 6.666 -22.230 -10.382 1.00 42.53 N ATOM 482 CA TYR A 33 5.322 -22.625 -9.980 1.00 13.01 C ATOM 483 C TYR A 33 5.363 -23.518 -8.743 1.00 25.31 C ATOM 484 O TYR A 33 6.133 -24.478 -8.681 1.00 63.32 O ATOM 485 CB TYR A 33 4.617 -23.354 -11.125 1.00 71.53 C ATOM 486 CG TYR A 33 3.117 -23.164 -11.132 1.00 65.34 C ATOM 487 CD1 TYR A 33 2.558 -21.901 -11.284 1.00 51.22 C ATOM 488 CD2 TYR A 33 2.260 -24.247 -10.987 1.00 3.42 C ATOM 489 CE1 TYR A 33 1.188 -21.723 -11.290 1.00 54.04 C ATOM 490 CE2 TYR A 33 0.889 -24.079 -10.994 1.00 30.42 C ATOM 491 CZ TYR A 33 0.358 -22.815 -11.145 1.00 65.33 C ATOM 492 OH TYR A 33 -1.007 -22.643 -11.150 1.00 74.12 O ATOM 0 H TYR A 33 7.058 -22.784 -11.143 1.00 42.53 H new ATOM 0 HA TYR A 33 4.764 -21.721 -9.735 1.00 13.01 H new ATOM 0 HB2 TYR A 33 5.024 -23.002 -12.073 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.840 -24.419 -11.058 1.00 71.53 H new ATOM 0 HD1 TYR A 33 3.205 -21.044 -11.399 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.673 -25.238 -10.867 1.00 3.42 H new ATOM 0 HE1 TYR A 33 0.769 -20.734 -11.408 1.00 54.04 H new ATOM 0 HE2 TYR A 33 0.237 -24.932 -10.882 1.00 30.42 H new ATOM 0 HH TYR A 33 -1.447 -23.512 -11.038 1.00 74.12 H new