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= -0.631 K(o=-0.63,f=-1.9!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0809 X(o=-0.081,f=-0.081) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -170:sc=-0.00932 (180deg=-0.135) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0888 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 6.930 -14.471 -13.761 1.00 42.35 N ATOM 100 CA ALA A 8 7.996 -14.426 -14.754 1.00 21.41 C ATOM 101 C ALA A 8 8.993 -13.316 -14.439 1.00 62.40 C ATOM 102 O ALA A 8 9.563 -12.705 -15.343 1.00 64.32 O ATOM 103 CB ALA A 8 7.411 -14.232 -16.146 1.00 43.33 C ATOM 0 HA ALA A 8 8.528 -15.377 -14.723 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.218 -14.200 -16.878 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.742 -15.061 -16.378 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.854 -13.296 -16.179 1.00 43.33 H new ATOM 109 N SER A 9 9.199 -13.060 -13.151 1.00 22.43 N ATOM 110 CA SER A 9 10.126 -12.021 -12.717 1.00 5.15 C ATOM 111 C SER A 9 11.382 -12.634 -12.106 1.00 0.41 C ATOM 112 O SER A 9 11.437 -13.836 -11.845 1.00 24.12 O ATOM 113 CB SER A 9 9.450 -11.099 -11.700 1.00 25.31 C ATOM 114 OG SER A 9 8.349 -10.420 -12.281 1.00 53.42 O ATOM 0 H SER A 9 8.737 -13.558 -12.390 1.00 22.43 H new ATOM 0 HA SER A 9 10.415 -11.438 -13.591 1.00 5.15 H new ATOM 0 HB2 SER A 9 9.111 -11.683 -10.844 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.172 -10.374 -11.325 1.00 25.31 H new ATOM 0 HG SER A 9 7.933 -9.838 -11.611 1.00 53.42 H new ATOM 120 N ARG A 10 12.391 -11.798 -11.882 1.00 50.11 N ATOM 121 CA ARG A 10 13.649 -12.257 -11.304 1.00 34.34 C ATOM 122 C ARG A 10 13.692 -11.977 -9.805 1.00 72.10 C ATOM 123 O ARG A 10 13.235 -10.930 -9.345 1.00 31.13 O ATOM 124 CB ARG A 10 14.832 -11.575 -11.996 1.00 33.42 C ATOM 125 CG ARG A 10 14.962 -11.927 -13.468 1.00 13.14 C ATOM 126 CD ARG A 10 15.161 -13.421 -13.668 1.00 44.41 C ATOM 127 NE ARG A 10 15.872 -13.717 -14.910 1.00 11.22 N ATOM 128 CZ ARG A 10 15.329 -13.592 -16.116 1.00 12.24 C ATOM 129 NH1 ARG A 10 14.076 -13.177 -16.242 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 16.040 -13.880 -17.198 1.00 12.20 N ATOM 0 H ARG A 10 12.362 -10.800 -12.092 1.00 50.11 H new ATOM 0 HA ARG A 10 13.719 -13.334 -11.457 1.00 34.34 H new ATOM 0 HB2 ARG A 10 14.726 -10.495 -11.898 1.00 33.42 H new ATOM 0 HB3 ARG A 10 15.752 -11.853 -11.482 1.00 33.42 H new ATOM 0 HG2 ARG A 10 14.068 -11.603 -14.001 1.00 13.14 H new ATOM 0 HG3 ARG A 10 15.804 -11.386 -13.900 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.719 -13.829 -12.825 1.00 44.41 H new ATOM 0 HD3 ARG A 10 14.191 -13.918 -13.678 1.00 44.41 H new ATOM 0 HE ARG A 10 16.838 -14.037 -14.847 1.00 11.22 H new ATOM 0 HH11 ARG A 10 13.527 -12.953 -15.412 1.00 61.42 H new ATOM 0 HH12 ARG A 10 13.661 -13.082 -17.169 1.00 61.42 H new ATOM 0 HH21 ARG A 10 17.005 -14.198 -17.105 1.00 12.20 H new ATOM 0 HH22 ARG A 10 15.622 -13.784 -18.123 1.00 12.20 H new ATOM 144 N CYS A 11 14.244 -12.920 -9.048 1.00 65.31 N ATOM 145 CA CYS A 11 14.346 -12.776 -7.601 1.00 73.31 C ATOM 146 C CYS A 11 15.484 -13.630 -7.049 1.00 31.33 C ATOM 147 O CYS A 11 16.098 -14.411 -7.777 1.00 31.22 O ATOM 148 CB CYS A 11 13.028 -13.172 -6.934 1.00 34.22 C ATOM 149 SG CYS A 11 12.689 -14.961 -6.960 1.00 75.14 S ATOM 0 H CYS A 11 14.627 -13.792 -9.413 1.00 65.31 H new ATOM 0 HA CYS A 11 14.558 -11.730 -7.379 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.040 -12.830 -5.899 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.210 -12.651 -7.432 1.00 34.22 H new ATOM 154 N SER A 12 15.762 -13.474 -5.759 1.00 0.14 N ATOM 155 CA SER A 12 16.828 -14.227 -5.109 1.00 52.12 C ATOM 156 C SER A 12 16.310 -14.937 -3.861 1.00 40.24 C ATOM 157 O SER A 12 15.270 -14.586 -3.303 1.00 64.52 O ATOM 158 CB SER A 12 17.985 -13.297 -4.738 1.00 31.51 C ATOM 159 OG SER A 12 18.907 -13.179 -5.806 1.00 44.41 O ATOM 0 H SER A 12 15.263 -12.832 -5.143 1.00 0.14 H new ATOM 0 HA SER A 12 17.187 -14.980 -5.811 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.596 -12.312 -4.479 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.495 -13.680 -3.854 1.00 31.51 H new ATOM 0 HG SER A 12 19.636 -12.578 -5.544 1.00 44.41 H new ATOM 165 N PRO A 13 17.051 -15.960 -3.413 1.00 24.32 N ATOM 166 CA PRO A 13 16.688 -16.742 -2.228 1.00 60.42 C ATOM 167 C PRO A 13 16.838 -15.942 -0.939 1.00 71.01 C ATOM 168 O PRO A 13 16.260 -16.290 0.091 1.00 74.03 O ATOM 169 CB PRO A 13 17.681 -17.906 -2.252 1.00 4.45 C ATOM 170 CG PRO A 13 18.856 -17.387 -3.007 1.00 53.31 C ATOM 171 CD PRO A 13 18.303 -16.434 -4.030 1.00 1.04 C ATOM 0 HA PRO A 13 15.644 -17.054 -2.250 1.00 60.42 H new ATOM 0 HB2 PRO A 13 17.961 -18.208 -1.243 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.253 -18.782 -2.740 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.556 -16.882 -2.341 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.402 -18.200 -3.486 1.00 53.31 H new ATOM 0 HD2 PRO A 13 18.991 -15.612 -4.226 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.119 -16.930 -4.983 1.00 1.04 H new ATOM 179 N LYS A 14 17.616 -14.866 -1.002 1.00 72.01 N ATOM 180 CA LYS A 14 17.841 -14.014 0.161 1.00 72.32 C ATOM 181 C LYS A 14 16.796 -12.904 0.231 1.00 63.30 C ATOM 182 O LYS A 14 16.381 -12.498 1.314 1.00 12.54 O ATOM 183 CB LYS A 14 19.244 -13.407 0.110 1.00 14.54 C ATOM 184 CG LYS A 14 19.442 -12.429 -1.035 1.00 61.00 C ATOM 185 CD LYS A 14 20.900 -12.354 -1.458 1.00 45.10 C ATOM 186 CE LYS A 14 21.260 -13.480 -2.415 1.00 32.43 C ATOM 187 NZ LYS A 14 22.734 -13.657 -2.533 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.102 -14.563 -1.846 1.00 72.01 H new ATOM 0 HA LYS A 14 17.752 -14.630 1.056 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.444 -12.896 1.052 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.975 -14.210 0.021 1.00 14.54 H new ATOM 0 HG2 LYS A 14 18.831 -12.733 -1.885 1.00 61.00 H new ATOM 0 HG3 LYS A 14 19.098 -11.440 -0.733 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.093 -11.393 -1.936 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.539 -12.406 -0.577 1.00 45.10 H new ATOM 0 HE2 LYS A 14 20.809 -14.410 -2.068 1.00 32.43 H new ATOM 0 HE3 LYS A 14 20.840 -13.269 -3.398 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 22.939 -14.433 -3.194 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 23.162 -12.778 -2.888 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 23.132 -13.883 -1.599 1.00 64.13 H new ATOM 201 N ASN A 15 16.377 -12.419 -0.933 1.00 73.33 N ATOM 202 CA ASN A 15 15.381 -11.355 -1.003 1.00 14.32 C ATOM 203 C ASN A 15 14.264 -11.719 -1.977 1.00 31.45 C ATOM 204 O ASN A 15 14.152 -11.135 -3.054 1.00 73.52 O ATOM 205 CB ASN A 15 16.037 -10.041 -1.429 1.00 20.35 C ATOM 206 CG ASN A 15 15.244 -8.828 -0.983 1.00 54.24 C ATOM 207 OD1 ASN A 15 14.892 -7.970 -1.793 1.00 4.04 O ATOM 208 ND2 ASN A 15 14.958 -8.751 0.311 1.00 75.12 N ATOM 0 H ASN A 15 16.711 -12.745 -1.840 1.00 73.33 H new ATOM 0 HA ASN A 15 14.947 -11.231 -0.011 1.00 14.32 H new ATOM 0 HB2 ASN A 15 17.042 -9.988 -1.012 1.00 20.35 H new ATOM 0 HB3 ASN A 15 16.141 -10.025 -2.514 1.00 20.35 H new ATOM 0 HD21 ASN A 15 14.426 -7.958 0.669 1.00 75.12 H new ATOM 0 HD22 ASN A 15 15.270 -9.485 0.947 1.00 75.12 H new ATOM 215 N ASP A 16 13.442 -12.688 -1.591 1.00 24.31 N ATOM 216 CA ASP A 16 12.333 -13.130 -2.429 1.00 0.44 C ATOM 217 C ASP A 16 11.057 -12.366 -2.088 1.00 51.11 C ATOM 218 O ASP A 16 10.444 -12.593 -1.044 1.00 12.13 O ATOM 219 CB ASP A 16 12.104 -14.632 -2.258 1.00 11.43 C ATOM 220 CG ASP A 16 10.817 -15.099 -2.912 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.007 -15.754 -2.224 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.622 -14.810 -4.111 1.00 42.24 O1- ATOM 0 H ASP A 16 13.522 -13.183 -0.703 1.00 24.31 H new ATOM 0 HA ASP A 16 12.591 -12.926 -3.468 1.00 0.44 H new ATOM 0 HB2 ASP A 16 12.945 -15.176 -2.688 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.077 -14.874 -1.196 1.00 11.43 H new ATOM 227 N LYS A 17 10.662 -11.458 -2.974 1.00 23.35 N ATOM 228 CA LYS A 17 9.459 -10.660 -2.768 1.00 42.15 C ATOM 229 C LYS A 17 8.462 -10.878 -3.903 1.00 51.55 C ATOM 230 O LYS A 17 8.076 -9.934 -4.592 1.00 62.31 O ATOM 231 CB LYS A 17 9.818 -9.176 -2.668 1.00 23.24 C ATOM 232 CG LYS A 17 10.627 -8.665 -3.848 1.00 75.45 C ATOM 233 CD LYS A 17 12.120 -8.811 -3.607 1.00 63.25 C ATOM 234 CE LYS A 17 12.914 -7.771 -4.381 1.00 34.24 C ATOM 235 NZ LYS A 17 13.102 -8.164 -5.806 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.158 -11.256 -3.842 1.00 23.35 H new ATOM 0 HA LYS A 17 8.996 -10.979 -1.834 1.00 42.15 H new ATOM 0 HB2 LYS A 17 8.900 -8.593 -2.588 1.00 23.24 H new ATOM 0 HB3 LYS A 17 10.383 -9.008 -1.751 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.347 -9.214 -4.747 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.388 -7.617 -4.028 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.329 -8.711 -2.542 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.441 -9.810 -3.903 1.00 63.25 H new ATOM 0 HE2 LYS A 17 12.399 -6.812 -4.334 1.00 34.24 H new ATOM 0 HE3 LYS A 17 13.888 -7.633 -3.911 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.648 -7.429 -6.300 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 13.616 -9.067 -5.852 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 12.173 -8.271 -6.262 1.00 14.50 H new ATOM 249 N CYS A 18 8.047 -12.126 -4.087 1.00 5.25 N ATOM 250 CA CYS A 18 7.094 -12.467 -5.137 1.00 75.04 C ATOM 251 C CYS A 18 5.759 -12.900 -4.538 1.00 70.24 C ATOM 252 O CYS A 18 5.695 -13.349 -3.393 1.00 33.01 O ATOM 253 CB CYS A 18 7.654 -13.584 -6.020 1.00 20.31 C ATOM 254 SG CYS A 18 8.659 -12.990 -7.420 1.00 55.44 S ATOM 0 H CYS A 18 8.355 -12.918 -3.523 1.00 5.25 H new ATOM 0 HA CYS A 18 6.929 -11.579 -5.747 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.262 -14.248 -5.406 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.825 -14.177 -6.407 1.00 20.31 H new ATOM 259 N CYS A 19 4.694 -12.762 -5.320 1.00 73.24 N ATOM 260 CA CYS A 19 3.359 -13.137 -4.869 1.00 63.43 C ATOM 261 C CYS A 19 3.350 -14.562 -4.322 1.00 52.23 C ATOM 262 O CYS A 19 4.240 -15.366 -4.600 1.00 22.54 O ATOM 263 CB CYS A 19 2.356 -13.015 -6.018 1.00 61.42 C ATOM 264 SG CYS A 19 1.520 -11.398 -6.105 1.00 33.31 S ATOM 0 H CYS A 19 4.729 -12.393 -6.270 1.00 73.24 H new ATOM 0 HA CYS A 19 3.069 -12.456 -4.068 1.00 63.43 H new ATOM 0 HB2 CYS A 19 2.874 -13.195 -6.960 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.603 -13.796 -5.914 1.00 61.42 H new ATOM 0 HG CYS A 19 0.694 -11.390 -7.109 1.00 33.31 H new ATOM 269 N PRO A 20 2.320 -14.883 -3.525 1.00 55.32 N ATOM 270 CA PRO A 20 2.170 -16.212 -2.923 1.00 64.03 C ATOM 271 C PRO A 20 1.833 -17.282 -3.957 1.00 53.22 C ATOM 272 O PRO A 20 1.703 -16.991 -5.145 1.00 4.23 O ATOM 273 CB PRO A 20 1.007 -16.027 -1.944 1.00 1.15 C ATOM 274 CG PRO A 20 0.223 -14.889 -2.498 1.00 72.13 C ATOM 275 CD PRO A 20 1.223 -13.976 -3.152 1.00 53.44 C ATOM 0 HA PRO A 20 3.092 -16.554 -2.452 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.400 -16.930 -1.875 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.367 -15.808 -0.939 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.516 -15.239 -3.219 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.322 -14.370 -1.709 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.801 -13.476 -4.024 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.561 -13.196 -2.470 1.00 53.44 H new ATOM 283 N ASN A 21 1.690 -18.519 -3.494 1.00 0.34 N ATOM 284 CA ASN A 21 1.366 -19.634 -4.378 1.00 31.11 C ATOM 285 C ASN A 21 2.481 -19.861 -5.395 1.00 11.01 C ATOM 286 O ASN A 21 2.245 -20.387 -6.483 1.00 61.11 O ATOM 287 CB ASN A 21 0.045 -19.369 -5.103 1.00 21.30 C ATOM 288 CG ASN A 21 -1.020 -18.813 -4.179 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.301 -19.382 -3.124 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.621 -17.696 -4.572 1.00 70.15 N ATOM 0 H ASN A 21 1.793 -18.775 -2.512 1.00 0.34 H new ATOM 0 HA ASN A 21 1.264 -20.532 -3.769 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.216 -18.667 -5.919 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.314 -20.296 -5.550 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.347 -17.276 -3.992 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.357 -17.258 -5.454 1.00 70.15 H new ATOM 297 N TYR A 22 3.695 -19.461 -5.034 1.00 51.04 N ATOM 298 CA TYR A 22 4.846 -19.620 -5.915 1.00 1.12 C ATOM 299 C TYR A 22 6.056 -20.137 -5.143 1.00 52.41 C ATOM 300 O TYR A 22 5.984 -20.371 -3.937 1.00 62.51 O ATOM 301 CB TYR A 22 5.186 -18.289 -6.588 1.00 61.10 C ATOM 302 CG TYR A 22 4.184 -17.868 -7.639 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.802 -18.740 -8.651 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.620 -16.598 -7.620 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.888 -18.359 -9.614 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.703 -16.210 -8.578 1.00 21.41 C ATOM 307 CZ TYR A 22 2.341 -17.093 -9.574 1.00 34.11 C ATOM 308 OH TYR A 22 1.429 -16.711 -10.531 1.00 55.13 O ATOM 0 H TYR A 22 3.908 -19.024 -4.137 1.00 51.04 H new ATOM 0 HA TYR A 22 4.588 -20.351 -6.681 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.249 -17.512 -5.826 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.171 -18.365 -7.048 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.227 -19.732 -8.685 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.903 -15.903 -6.844 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.603 -19.049 -10.395 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.272 -15.220 -8.547 1.00 21.41 H new ATOM 0 HH TYR A 22 1.140 -15.791 -10.359 1.00 55.13 H new ATOM 318 N LYS A 23 7.168 -20.312 -5.848 1.00 54.25 N ATOM 319 CA LYS A 23 8.397 -20.799 -5.232 1.00 45.31 C ATOM 320 C LYS A 23 9.623 -20.252 -5.955 1.00 22.33 C ATOM 321 O LYS A 23 9.929 -20.661 -7.076 1.00 40.30 O ATOM 322 CB LYS A 23 8.425 -22.329 -5.243 1.00 73.10 C ATOM 323 CG LYS A 23 9.198 -22.932 -4.082 1.00 15.21 C ATOM 324 CD LYS A 23 10.677 -22.590 -4.160 1.00 24.44 C ATOM 325 CE LYS A 23 11.453 -23.211 -3.007 1.00 3.21 C ATOM 326 NZ LYS A 23 11.040 -22.644 -1.693 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.244 -20.124 -6.848 1.00 54.25 H new ATOM 0 HA LYS A 23 8.420 -20.448 -4.200 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.401 -22.703 -5.220 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.868 -22.669 -6.179 1.00 73.10 H new ATOM 0 HG2 LYS A 23 8.788 -22.565 -3.141 1.00 15.21 H new ATOM 0 HG3 LYS A 23 9.073 -24.015 -4.084 1.00 15.21 H new ATOM 0 HD2 LYS A 23 11.084 -22.944 -5.107 1.00 24.44 H new ATOM 0 HD3 LYS A 23 10.803 -21.507 -4.144 1.00 24.44 H new ATOM 0 HE2 LYS A 23 11.296 -24.290 -3.003 1.00 3.21 H new ATOM 0 HE3 LYS A 23 12.520 -23.044 -3.156 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 11.700 -22.962 -0.955 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 11.052 -21.605 -1.744 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 10.079 -22.968 -1.462 1.00 45.31 H new ATOM 340 N CYS A 24 10.322 -19.326 -5.309 1.00 62.15 N ATOM 341 CA CYS A 24 11.516 -18.723 -5.889 1.00 54.24 C ATOM 342 C CYS A 24 12.531 -19.793 -6.279 1.00 11.13 C ATOM 343 O CYS A 24 13.023 -20.535 -5.429 1.00 75.22 O ATOM 344 CB CYS A 24 12.148 -17.740 -4.902 1.00 41.15 C ATOM 345 SG CYS A 24 13.147 -16.436 -5.688 1.00 25.54 S ATOM 0 H CYS A 24 10.082 -18.976 -4.382 1.00 62.15 H new ATOM 0 HA CYS A 24 11.220 -18.183 -6.788 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.358 -17.273 -4.315 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.777 -18.295 -4.206 1.00 41.15 H new ATOM 350 N SER A 25 12.838 -19.867 -7.570 1.00 32.52 N ATOM 351 CA SER A 25 13.792 -20.848 -8.074 1.00 1.12 C ATOM 352 C SER A 25 15.207 -20.277 -8.082 1.00 34.44 C ATOM 353 O SER A 25 15.515 -19.365 -8.850 1.00 4.33 O ATOM 354 CB SER A 25 13.402 -21.293 -9.485 1.00 12.42 C ATOM 355 OG SER A 25 14.369 -22.175 -10.028 1.00 23.12 O ATOM 0 H SER A 25 12.440 -19.259 -8.286 1.00 32.52 H new ATOM 0 HA SER A 25 13.771 -21.712 -7.409 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.430 -21.786 -9.458 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.299 -20.420 -10.129 1.00 12.42 H new ATOM 0 HG SER A 25 14.095 -22.446 -10.929 1.00 23.12 H new ATOM 361 N SER A 26 16.063 -20.819 -7.222 1.00 52.34 N ATOM 362 CA SER A 26 17.444 -20.361 -7.126 1.00 21.21 C ATOM 363 C SER A 26 18.236 -20.764 -8.366 1.00 34.35 C ATOM 364 O SER A 26 19.328 -20.251 -8.614 1.00 13.44 O ATOM 365 CB SER A 26 18.108 -20.937 -5.874 1.00 74.32 C ATOM 366 OG SER A 26 17.248 -20.844 -4.751 1.00 45.15 O ATOM 0 H SER A 26 15.824 -21.576 -6.581 1.00 52.34 H new ATOM 0 HA SER A 26 17.437 -19.273 -7.057 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.374 -21.980 -6.047 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.035 -20.401 -5.671 1.00 74.32 H new ATOM 0 HG SER A 26 17.695 -21.220 -3.964 1.00 45.15 H new ATOM 372 N LYS A 27 17.680 -21.687 -9.143 1.00 3.33 N ATOM 373 CA LYS A 27 18.331 -22.159 -10.359 1.00 11.51 C ATOM 374 C LYS A 27 18.434 -21.040 -11.390 1.00 70.43 C ATOM 375 O LYS A 27 19.530 -20.679 -11.821 1.00 4.43 O ATOM 376 CB LYS A 27 17.560 -23.341 -10.950 1.00 73.31 C ATOM 377 CG LYS A 27 17.961 -24.683 -10.362 1.00 63.31 C ATOM 378 CD LYS A 27 17.082 -25.059 -9.180 1.00 11.12 C ATOM 379 CE LYS A 27 16.179 -26.238 -9.511 1.00 54.41 C ATOM 380 NZ LYS A 27 16.882 -27.540 -9.341 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.778 -22.124 -8.952 1.00 3.33 H new ATOM 0 HA LYS A 27 19.338 -22.484 -10.099 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.493 -23.186 -10.787 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.718 -23.364 -12.028 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.889 -25.454 -11.130 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.003 -24.645 -10.044 1.00 63.31 H new ATOM 0 HD2 LYS A 27 17.709 -25.308 -8.324 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.473 -24.203 -8.891 1.00 11.12 H new ATOM 0 HE2 LYS A 27 15.299 -26.214 -8.868 1.00 54.41 H new ATOM 0 HE3 LYS A 27 15.825 -26.148 -10.538 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 16.233 -28.318 -9.576 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 17.707 -27.574 -9.973 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 17.197 -27.638 -8.355 1.00 44.32 H new ATOM 394 N ASP A 28 17.288 -20.495 -11.783 1.00 70.12 N ATOM 395 CA ASP A 28 17.250 -19.415 -12.762 1.00 12.34 C ATOM 396 C ASP A 28 16.936 -18.082 -12.089 1.00 30.23 C ATOM 397 O ASP A 28 16.650 -17.088 -12.759 1.00 2.20 O ATOM 398 CB ASP A 28 16.208 -19.713 -13.842 1.00 23.31 C ATOM 399 CG ASP A 28 16.840 -20.109 -15.162 1.00 63.22 C ATOM 400 OD1 ASP A 28 17.147 -19.206 -15.967 1.00 23.13 O ATOM 401 OD2 ASP A 28 17.029 -21.323 -15.389 1.00 74.32 O1- ATOM 0 H ASP A 28 16.372 -20.784 -11.438 1.00 70.12 H new ATOM 0 HA ASP A 28 18.234 -19.344 -13.227 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.554 -20.515 -13.500 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.582 -18.833 -13.992 1.00 23.31 H new ATOM 406 N LEU A 29 16.990 -18.068 -10.763 1.00 12.24 N ATOM 407 CA LEU A 29 16.710 -16.858 -9.998 1.00 14.53 C ATOM 408 C LEU A 29 15.379 -16.242 -10.420 1.00 31.13 C ATOM 409 O LEU A 29 15.258 -15.023 -10.537 1.00 63.14 O ATOM 410 CB LEU A 29 17.837 -15.841 -10.185 1.00 14.51 C ATOM 411 CG LEU A 29 19.216 -16.268 -9.682 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.271 -15.249 -10.085 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.200 -16.451 -8.170 1.00 71.40 C ATOM 0 H LEU A 29 17.225 -18.881 -10.194 1.00 12.24 H new ATOM 0 HA LEU A 29 16.645 -17.131 -8.945 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.916 -15.607 -11.247 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.556 -14.919 -9.676 1.00 14.51 H new ATOM 0 HG LEU A 29 19.468 -17.224 -10.142 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.246 -15.570 -9.718 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.301 -15.167 -11.171 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.023 -14.279 -9.655 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.190 -16.755 -7.830 1.00 71.40 H new ATOM 0 HD22 LEU A 29 18.925 -15.510 -7.693 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.473 -17.219 -7.904 1.00 71.40 H new ATOM 425 N TRP A 30 14.386 -17.093 -10.646 1.00 32.21 N ATOM 426 CA TRP A 30 13.063 -16.633 -11.053 1.00 53.11 C ATOM 427 C TRP A 30 11.972 -17.332 -10.250 1.00 14.33 C ATOM 428 O TRP A 30 12.133 -18.479 -9.832 1.00 3.31 O ATOM 429 CB TRP A 30 12.852 -16.880 -12.548 1.00 44.30 C ATOM 430 CG TRP A 30 12.564 -18.314 -12.878 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.313 -19.401 -12.527 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.451 -18.814 -13.625 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.731 -20.548 -13.012 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.587 -20.215 -13.688 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.350 -18.217 -14.245 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.665 -21.023 -14.348 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.437 -19.021 -14.900 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.597 -20.411 -14.946 1.00 2.33 C ATOM 0 H TRP A 30 14.471 -18.105 -10.555 1.00 32.21 H new ATOM 0 HA TRP A 30 13.002 -15.563 -10.857 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.026 -16.261 -12.898 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.742 -16.561 -13.091 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.227 -19.365 -11.953 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.092 -21.494 -12.889 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.215 -17.146 -14.213 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.788 -22.095 -14.387 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.585 -18.569 -15.385 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.864 -21.012 -15.463 1.00 2.33 H new ATOM 449 N CYS A 31 10.861 -16.635 -10.039 1.00 52.24 N ATOM 450 CA CYS A 31 9.742 -17.189 -9.285 1.00 15.54 C ATOM 451 C CYS A 31 9.100 -18.351 -10.039 1.00 65.10 C ATOM 452 O CYS A 31 8.478 -18.159 -11.084 1.00 65.15 O ATOM 453 CB CYS A 31 8.698 -16.105 -9.011 1.00 31.53 C ATOM 454 SG CYS A 31 9.389 -14.559 -8.339 1.00 20.04 S ATOM 0 H CYS A 31 10.711 -15.685 -10.379 1.00 52.24 H new ATOM 0 HA CYS A 31 10.125 -17.563 -8.336 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.170 -15.882 -9.938 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.960 -16.495 -8.310 1.00 31.53 H new ATOM 459 N LYS A 32 9.256 -19.556 -9.501 1.00 72.54 N ATOM 460 CA LYS A 32 8.692 -20.749 -10.121 1.00 32.34 C ATOM 461 C LYS A 32 7.325 -21.075 -9.526 1.00 33.23 C ATOM 462 O LYS A 32 6.868 -20.413 -8.595 1.00 31.12 O ATOM 463 CB LYS A 32 9.636 -21.938 -9.937 1.00 55.02 C ATOM 464 CG LYS A 32 10.520 -22.205 -11.143 1.00 75.53 C ATOM 465 CD LYS A 32 11.039 -23.633 -11.150 1.00 62.23 C ATOM 466 CE LYS A 32 10.128 -24.554 -11.947 1.00 11.23 C ATOM 467 NZ LYS A 32 10.235 -25.968 -11.496 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.768 -19.732 -8.637 1.00 72.54 H new ATOM 0 HA LYS A 32 8.569 -20.552 -11.186 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.267 -21.759 -9.067 1.00 55.02 H new ATOM 0 HB3 LYS A 32 9.046 -22.830 -9.725 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.956 -22.018 -12.057 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.361 -21.511 -11.139 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.042 -23.654 -11.576 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.120 -23.997 -10.126 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.096 -24.218 -11.847 1.00 11.23 H new ATOM 0 HE3 LYS A 32 10.383 -24.490 -13.005 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 9.599 -26.563 -12.064 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 11.214 -26.297 -11.615 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 9.967 -26.034 -10.493 1.00 60.44 H new ATOM 481 N TYR A 33 6.679 -22.100 -10.071 1.00 42.53 N ATOM 482 CA TYR A 33 5.363 -22.513 -9.596 1.00 13.01 C ATOM 483 C TYR A 33 5.485 -23.408 -8.365 1.00 25.31 C ATOM 484 O TYR A 33 6.449 -24.159 -8.222 1.00 63.32 O ATOM 485 CB TYR A 33 4.606 -23.249 -10.702 1.00 71.53 C ATOM 486 CG TYR A 33 3.104 -23.104 -10.608 1.00 65.34 C ATOM 487 CD1 TYR A 33 2.509 -21.849 -10.549 1.00 51.22 C ATOM 488 CD2 TYR A 33 2.278 -24.221 -10.580 1.00 3.42 C ATOM 489 CE1 TYR A 33 1.138 -21.712 -10.461 1.00 54.04 C ATOM 490 CE2 TYR A 33 0.905 -24.094 -10.494 1.00 30.42 C ATOM 491 CZ TYR A 33 0.341 -22.838 -10.434 1.00 65.33 C ATOM 492 OH TYR A 33 -1.026 -22.705 -10.349 1.00 74.12 O ATOM 0 H TYR A 33 7.045 -22.660 -10.841 1.00 42.53 H new ATOM 0 HA TYR A 33 4.807 -21.617 -9.319 1.00 13.01 H new ATOM 0 HB2 TYR A 33 4.939 -22.874 -11.670 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.863 -24.308 -10.664 1.00 71.53 H new ATOM 0 HD1 TYR A 33 3.130 -20.966 -10.572 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.717 -25.207 -10.626 1.00 3.42 H new ATOM 0 HE1 TYR A 33 0.692 -20.729 -10.414 1.00 54.04 H new ATOM 0 HE2 TYR A 33 0.278 -24.973 -10.474 1.00 30.42 H new ATOM 0 HH TYR A 33 -1.441 -23.593 -10.342 1.00 74.12 H new