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= -0.0764 X(o=-0.076,f=-0.12) USER MOD Single : A 17 LYS NZ :NH3+ -152:sc= -0.18 (180deg=-0.793) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.45 X(o=-0.45,f=-0.06) 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= -0.164 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 6.861 -14.386 -13.706 1.00 42.35 N ATOM 100 CA ALA A 8 7.980 -14.437 -14.638 1.00 21.41 C ATOM 101 C ALA A 8 9.039 -13.400 -14.280 1.00 62.40 C ATOM 102 O ALA A 8 9.803 -12.957 -15.138 1.00 64.32 O ATOM 103 CB ALA A 8 7.491 -14.226 -16.063 1.00 43.33 C ATOM 0 HA ALA A 8 8.437 -15.424 -14.566 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.338 -14.267 -16.748 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.777 -15.008 -16.322 1.00 43.33 H new ATOM 0 HB3 ALA A 8 7.007 -13.252 -16.141 1.00 43.33 H new ATOM 109 N SER A 9 9.078 -13.014 -13.009 1.00 22.43 N ATOM 110 CA SER A 9 10.041 -12.025 -12.540 1.00 5.15 C ATOM 111 C SER A 9 11.256 -12.702 -11.913 1.00 0.41 C ATOM 112 O SER A 9 11.238 -13.903 -11.642 1.00 24.12 O ATOM 113 CB SER A 9 9.386 -11.087 -11.523 1.00 25.31 C ATOM 114 OG SER A 9 10.137 -9.894 -11.371 1.00 53.42 O ATOM 0 H SER A 9 8.454 -13.371 -12.286 1.00 22.43 H new ATOM 0 HA SER A 9 10.374 -11.444 -13.400 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.374 -10.844 -11.847 1.00 25.31 H new ATOM 0 HB3 SER A 9 9.301 -11.592 -10.561 1.00 25.31 H new ATOM 0 HG SER A 9 9.697 -9.311 -10.718 1.00 53.42 H new ATOM 120 N ARG A 10 12.309 -11.925 -11.688 1.00 50.11 N ATOM 121 CA ARG A 10 13.533 -12.448 -11.096 1.00 34.34 C ATOM 122 C ARG A 10 13.577 -12.167 -9.597 1.00 72.10 C ATOM 123 O ARG A 10 12.928 -11.240 -9.109 1.00 31.13 O ATOM 124 CB ARG A 10 14.758 -11.835 -11.776 1.00 33.42 C ATOM 125 CG ARG A 10 14.912 -10.344 -11.524 1.00 13.14 C ATOM 126 CD ARG A 10 15.762 -10.073 -10.292 1.00 44.41 C ATOM 127 NE ARG A 10 16.442 -8.782 -10.370 1.00 11.22 N ATOM 128 CZ ARG A 10 17.270 -8.331 -9.435 1.00 12.24 C ATOM 129 NH1 ARG A 10 17.520 -9.062 -8.356 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 17.851 -7.147 -9.577 1.00 12.20 N ATOM 0 H ARG A 10 12.339 -10.929 -11.907 1.00 50.11 H new ATOM 0 HA ARG A 10 13.545 -13.528 -11.246 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.653 -12.349 -11.425 1.00 33.42 H new ATOM 0 HB3 ARG A 10 14.692 -12.008 -12.850 1.00 33.42 H new ATOM 0 HG2 ARG A 10 15.369 -9.872 -12.394 1.00 13.14 H new ATOM 0 HG3 ARG A 10 13.929 -9.892 -11.396 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.131 -10.097 -9.404 1.00 44.41 H new ATOM 0 HD3 ARG A 10 16.501 -10.866 -10.180 1.00 44.41 H new ATOM 0 HE ARG A 10 16.271 -8.196 -11.187 1.00 11.22 H new ATOM 0 HH11 ARG A 10 17.076 -9.973 -8.243 1.00 61.42 H new ATOM 0 HH12 ARG A 10 18.157 -8.713 -7.640 1.00 61.42 H new ATOM 0 HH21 ARG A 10 17.662 -6.582 -10.405 1.00 12.20 H new ATOM 0 HH22 ARG A 10 18.487 -6.801 -8.858 1.00 12.20 H new ATOM 144 N CYS A 11 14.345 -12.972 -8.871 1.00 65.31 N ATOM 145 CA CYS A 11 14.473 -12.810 -7.427 1.00 73.31 C ATOM 146 C CYS A 11 15.528 -13.758 -6.865 1.00 31.33 C ATOM 147 O CYS A 11 15.761 -14.837 -7.410 1.00 31.22 O ATOM 148 CB CYS A 11 13.128 -13.063 -6.743 1.00 34.22 C ATOM 149 SG CYS A 11 12.585 -14.802 -6.791 1.00 75.14 S ATOM 0 H CYS A 11 14.888 -13.743 -9.259 1.00 65.31 H new ATOM 0 HA CYS A 11 14.787 -11.785 -7.228 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.195 -12.743 -5.703 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.368 -12.443 -7.219 1.00 34.22 H new ATOM 154 N SER A 12 16.163 -13.347 -5.771 1.00 0.14 N ATOM 155 CA SER A 12 17.196 -14.158 -5.138 1.00 52.12 C ATOM 156 C SER A 12 16.633 -14.911 -3.936 1.00 40.24 C ATOM 157 O SER A 12 15.591 -14.560 -3.382 1.00 64.52 O ATOM 158 CB SER A 12 18.367 -13.277 -4.699 1.00 31.51 C ATOM 159 OG SER A 12 19.325 -13.149 -5.734 1.00 44.41 O ATOM 0 H SER A 12 15.980 -12.458 -5.306 1.00 0.14 H new ATOM 0 HA SER A 12 17.551 -14.886 -5.868 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.998 -12.291 -4.417 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.838 -13.707 -3.815 1.00 31.51 H new ATOM 0 HG SER A 12 20.062 -12.580 -5.429 1.00 44.41 H new ATOM 165 N PRO A 13 17.340 -15.973 -3.521 1.00 24.32 N ATOM 166 CA PRO A 13 16.931 -16.799 -2.381 1.00 60.42 C ATOM 167 C PRO A 13 17.072 -16.064 -1.053 1.00 71.01 C ATOM 168 O PRO A 13 16.378 -16.372 -0.083 1.00 74.03 O ATOM 169 CB PRO A 13 17.896 -17.987 -2.440 1.00 4.45 C ATOM 170 CG PRO A 13 19.099 -17.463 -3.145 1.00 53.31 C ATOM 171 CD PRO A 13 18.592 -16.450 -4.133 1.00 1.04 C ATOM 0 HA PRO A 13 15.880 -17.082 -2.439 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.147 -18.343 -1.441 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.457 -18.827 -2.977 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.796 -17.007 -2.442 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.636 -18.266 -3.650 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.304 -15.637 -4.277 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.416 -16.896 -5.112 1.00 1.04 H new ATOM 179 N LYS A 14 17.975 -15.090 -1.013 1.00 72.01 N ATOM 180 CA LYS A 14 18.206 -14.309 0.195 1.00 72.32 C ATOM 181 C LYS A 14 17.158 -13.210 0.343 1.00 63.30 C ATOM 182 O LYS A 14 16.704 -12.916 1.448 1.00 12.54 O ATOM 183 CB LYS A 14 19.607 -13.691 0.169 1.00 14.54 C ATOM 184 CG LYS A 14 20.725 -14.715 0.269 1.00 61.00 C ATOM 185 CD LYS A 14 22.076 -14.047 0.463 1.00 45.10 C ATOM 186 CE LYS A 14 22.621 -13.500 -0.848 1.00 32.43 C ATOM 187 NZ LYS A 14 23.973 -12.901 -0.680 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.559 -14.823 -1.805 1.00 72.01 H new ATOM 0 HA LYS A 14 18.127 -14.980 1.050 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.727 -13.123 -0.753 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.698 -12.984 0.993 1.00 14.54 H new ATOM 0 HG2 LYS A 14 20.528 -15.390 1.102 1.00 61.00 H new ATOM 0 HG3 LYS A 14 20.745 -15.323 -0.635 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.982 -13.236 1.186 1.00 45.10 H new ATOM 0 HD3 LYS A 14 22.782 -14.765 0.880 1.00 45.10 H new ATOM 0 HE2 LYS A 14 22.668 -14.302 -1.584 1.00 32.43 H new ATOM 0 HE3 LYS A 14 21.937 -12.748 -1.240 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 24.309 -12.540 -1.596 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 23.924 -12.119 0.004 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 24.633 -13.625 -0.330 1.00 64.13 H new ATOM 201 N ASN A 15 16.777 -12.609 -0.779 1.00 73.33 N ATOM 202 CA ASN A 15 15.780 -11.544 -0.775 1.00 14.32 C ATOM 203 C ASN A 15 14.722 -11.784 -1.848 1.00 31.45 C ATOM 204 O ASN A 15 14.720 -11.127 -2.889 1.00 73.52 O ATOM 205 CB ASN A 15 16.452 -10.188 -0.999 1.00 20.35 C ATOM 206 CG ASN A 15 17.618 -10.273 -1.965 1.00 54.24 C ATOM 207 OD1 ASN A 15 17.455 -10.084 -3.171 1.00 4.04 O ATOM 208 ND2 ASN A 15 18.803 -10.560 -1.439 1.00 75.12 N ATOM 0 H ASN A 15 17.143 -12.841 -1.702 1.00 73.33 H new ATOM 0 HA ASN A 15 15.290 -11.543 0.198 1.00 14.32 H new ATOM 0 HB2 ASN A 15 15.717 -9.480 -1.382 1.00 20.35 H new ATOM 0 HB3 ASN A 15 16.803 -9.797 -0.044 1.00 20.35 H new ATOM 0 HD21 ASN A 15 19.624 -10.631 -2.040 1.00 75.12 H new ATOM 0 HD22 ASN A 15 18.892 -10.709 -0.434 1.00 75.12 H new ATOM 215 N ASP A 16 13.826 -12.728 -1.585 1.00 24.31 N ATOM 216 CA ASP A 16 12.760 -13.054 -2.528 1.00 0.44 C ATOM 217 C ASP A 16 11.467 -12.334 -2.156 1.00 51.11 C ATOM 218 O ASP A 16 10.825 -12.666 -1.160 1.00 12.13 O ATOM 219 CB ASP A 16 12.527 -14.565 -2.562 1.00 11.43 C ATOM 220 CG ASP A 16 11.198 -14.930 -3.194 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.522 -15.841 -2.668 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.832 -14.307 -4.212 1.00 42.24 O1- ATOM 0 H ASP A 16 13.815 -13.281 -0.728 1.00 24.31 H new ATOM 0 HA ASP A 16 13.068 -12.719 -3.519 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.334 -15.042 -3.118 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.564 -14.959 -1.546 1.00 11.43 H new ATOM 227 N LYS A 17 11.092 -11.349 -2.963 1.00 23.35 N ATOM 228 CA LYS A 17 9.876 -10.582 -2.720 1.00 42.15 C ATOM 229 C LYS A 17 8.856 -10.814 -3.830 1.00 51.55 C ATOM 230 O LYS A 17 8.384 -9.868 -4.462 1.00 62.31 O ATOM 231 CB LYS A 17 10.201 -9.089 -2.616 1.00 23.24 C ATOM 232 CG LYS A 17 11.225 -8.764 -1.543 1.00 75.45 C ATOM 233 CD LYS A 17 12.639 -8.770 -2.101 1.00 63.25 C ATOM 234 CE LYS A 17 13.540 -7.802 -1.347 1.00 34.24 C ATOM 235 NZ LYS A 17 13.067 -6.396 -1.470 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.613 -11.062 -3.792 1.00 23.35 H new ATOM 0 HA LYS A 17 9.446 -10.920 -1.777 1.00 42.15 H new ATOM 0 HB2 LYS A 17 10.572 -8.738 -3.579 1.00 23.24 H new ATOM 0 HB3 LYS A 17 9.283 -8.539 -2.409 1.00 23.24 H new ATOM 0 HG2 LYS A 17 11.006 -7.786 -1.114 1.00 75.45 H new ATOM 0 HG3 LYS A 17 11.149 -9.491 -0.734 1.00 75.45 H new ATOM 0 HD2 LYS A 17 13.052 -9.777 -2.038 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.616 -8.500 -3.157 1.00 63.25 H new ATOM 0 HE2 LYS A 17 13.575 -8.083 -0.294 1.00 34.24 H new ATOM 0 HE3 LYS A 17 14.557 -7.878 -1.731 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.877 -5.749 -1.386 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 12.612 -6.263 -2.396 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 12.381 -6.193 -0.715 1.00 14.50 H new ATOM 249 N CYS A 18 8.519 -12.078 -4.062 1.00 5.25 N ATOM 250 CA CYS A 18 7.554 -12.436 -5.096 1.00 75.04 C ATOM 251 C CYS A 18 6.185 -12.724 -4.485 1.00 70.24 C ATOM 252 O CYS A 18 6.080 -13.076 -3.310 1.00 33.01 O ATOM 253 CB CYS A 18 8.043 -13.654 -5.880 1.00 20.31 C ATOM 254 SG CYS A 18 7.826 -13.515 -7.683 1.00 55.44 S ATOM 0 H CYS A 18 8.900 -12.872 -3.548 1.00 5.25 H new ATOM 0 HA CYS A 18 7.457 -11.591 -5.777 1.00 75.04 H new ATOM 0 HB2 CYS A 18 9.100 -13.812 -5.663 1.00 20.31 H new ATOM 0 HB3 CYS A 18 7.510 -14.537 -5.528 1.00 20.31 H new ATOM 259 N CYS A 19 5.141 -12.575 -5.292 1.00 73.24 N ATOM 260 CA CYS A 19 3.779 -12.820 -4.833 1.00 63.43 C ATOM 261 C CYS A 19 3.658 -14.205 -4.204 1.00 52.23 C ATOM 262 O CYS A 19 4.485 -15.089 -4.424 1.00 22.54 O ATOM 263 CB CYS A 19 2.794 -12.689 -5.997 1.00 61.42 C ATOM 264 SG CYS A 19 2.115 -11.012 -6.210 1.00 33.31 S ATOM 0 H CYS A 19 5.212 -12.286 -6.268 1.00 73.24 H new ATOM 0 HA CYS A 19 3.538 -12.074 -4.076 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.295 -12.986 -6.918 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.970 -13.386 -5.842 1.00 61.42 H new ATOM 0 HG CYS A 19 1.295 -11.001 -7.219 1.00 33.31 H new ATOM 269 N PRO A 20 2.601 -14.398 -3.400 1.00 55.32 N ATOM 270 CA PRO A 20 2.345 -15.673 -2.723 1.00 64.03 C ATOM 271 C PRO A 20 1.932 -16.773 -3.694 1.00 53.22 C ATOM 272 O PRO A 20 1.761 -16.528 -4.888 1.00 4.23 O ATOM 273 CB PRO A 20 1.195 -15.343 -1.768 1.00 1.15 C ATOM 274 CG PRO A 20 0.504 -14.182 -2.395 1.00 72.13 C ATOM 275 CD PRO A 20 1.575 -13.389 -3.091 1.00 53.44 C ATOM 0 HA PRO A 20 3.236 -16.055 -2.224 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.520 -16.191 -1.653 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.565 -15.094 -0.774 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.256 -14.515 -3.102 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.003 -13.577 -1.643 1.00 72.13 H new ATOM 0 HD2 PRO A 20 1.197 -12.910 -3.995 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.969 -12.598 -2.452 1.00 53.44 H new ATOM 283 N ASN A 21 1.774 -17.987 -3.175 1.00 0.34 N ATOM 284 CA ASN A 21 1.380 -19.125 -3.998 1.00 31.11 C ATOM 285 C ASN A 21 2.443 -19.428 -5.050 1.00 11.01 C ATOM 286 O ASN A 21 2.142 -19.983 -6.108 1.00 61.11 O ATOM 287 CB ASN A 21 0.037 -18.850 -4.676 1.00 21.30 C ATOM 288 CG ASN A 21 -0.981 -18.256 -3.723 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.618 -18.973 -2.952 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.141 -16.938 -3.774 1.00 70.15 N ATOM 0 H ASN A 21 1.913 -18.208 -2.189 1.00 0.34 H new ATOM 0 HA ASN A 21 1.279 -19.995 -3.349 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.188 -18.168 -5.513 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.355 -19.779 -5.089 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -1.814 -16.482 -3.158 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -0.591 -16.382 -4.429 1.00 70.15 H new ATOM 297 N TYR A 22 3.684 -19.061 -4.752 1.00 51.04 N ATOM 298 CA TYR A 22 4.791 -19.291 -5.673 1.00 1.12 C ATOM 299 C TYR A 22 6.000 -19.862 -4.940 1.00 52.41 C ATOM 300 O TYR A 22 5.956 -20.094 -3.731 1.00 62.51 O ATOM 301 CB TYR A 22 5.175 -17.989 -6.378 1.00 61.10 C ATOM 302 CG TYR A 22 4.138 -17.505 -7.366 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.567 -18.375 -8.285 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.727 -16.178 -7.378 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.619 -17.937 -9.190 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.779 -15.731 -8.277 1.00 21.41 C ATOM 307 CZ TYR A 22 2.228 -16.615 -9.183 1.00 34.11 C ATOM 308 OH TYR A 22 1.284 -16.175 -10.081 1.00 55.13 O ATOM 0 H TYR A 22 3.949 -18.603 -3.880 1.00 51.04 H new ATOM 0 HA TYR A 22 4.465 -20.017 -6.418 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.339 -17.215 -5.628 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.121 -18.134 -6.899 1.00 61.10 H new ATOM 0 HD1 TYR A 22 3.869 -19.412 -8.293 1.00 3.31 H new ATOM 0 HD2 TYR A 22 4.157 -15.483 -6.671 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.186 -18.627 -9.899 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.470 -14.696 -8.271 1.00 21.41 H new ATOM 0 HH TYR A 22 1.121 -15.219 -9.942 1.00 55.13 H new ATOM 318 N LYS A 23 7.081 -20.086 -5.679 1.00 54.25 N ATOM 319 CA LYS A 23 8.305 -20.627 -5.101 1.00 45.31 C ATOM 320 C LYS A 23 9.531 -20.133 -5.862 1.00 22.33 C ATOM 321 O LYS A 23 9.785 -20.553 -6.991 1.00 40.30 O ATOM 322 CB LYS A 23 8.266 -22.157 -5.114 1.00 73.10 C ATOM 323 CG LYS A 23 9.098 -22.797 -4.016 1.00 15.21 C ATOM 324 CD LYS A 23 10.586 -22.623 -4.270 1.00 24.44 C ATOM 325 CE LYS A 23 11.419 -23.360 -3.234 1.00 3.21 C ATOM 326 NZ LYS A 23 11.504 -24.818 -3.526 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.134 -19.901 -6.681 1.00 54.25 H new ATOM 0 HA LYS A 23 8.375 -20.280 -4.070 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.232 -22.486 -5.013 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.621 -22.513 -6.081 1.00 73.10 H new ATOM 0 HG2 LYS A 23 8.838 -22.353 -3.055 1.00 15.21 H new ATOM 0 HG3 LYS A 23 8.861 -23.859 -3.951 1.00 15.21 H new ATOM 0 HD2 LYS A 23 10.832 -22.993 -5.266 1.00 24.44 H new ATOM 0 HD3 LYS A 23 10.837 -21.563 -4.253 1.00 24.44 H new ATOM 0 HE2 LYS A 23 12.423 -22.936 -3.207 1.00 3.21 H new ATOM 0 HE3 LYS A 23 10.983 -23.212 -2.246 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 12.080 -25.285 -2.797 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 10.548 -25.228 -3.527 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 11.943 -24.960 -4.458 1.00 45.31 H new ATOM 340 N CYS A 24 10.289 -19.239 -5.236 1.00 62.15 N ATOM 341 CA CYS A 24 11.489 -18.688 -5.853 1.00 54.24 C ATOM 342 C CYS A 24 12.456 -19.799 -6.251 1.00 11.13 C ATOM 343 O CYS A 24 12.791 -20.665 -5.442 1.00 75.22 O ATOM 344 CB CYS A 24 12.180 -17.716 -4.895 1.00 41.15 C ATOM 345 SG CYS A 24 13.145 -16.412 -5.726 1.00 25.54 S ATOM 0 H CYS A 24 10.093 -18.881 -4.301 1.00 62.15 H new ATOM 0 HA CYS A 24 11.190 -18.151 -6.753 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.426 -17.248 -4.263 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.842 -18.280 -4.237 1.00 41.15 H new ATOM 350 N SER A 25 12.900 -19.769 -7.504 1.00 32.52 N ATOM 351 CA SER A 25 13.826 -20.776 -8.011 1.00 1.12 C ATOM 352 C SER A 25 15.244 -20.220 -8.089 1.00 34.44 C ATOM 353 O SER A 25 15.530 -19.326 -8.887 1.00 4.33 O ATOM 354 CB SER A 25 13.378 -21.261 -9.392 1.00 12.42 C ATOM 355 OG SER A 25 14.329 -22.149 -9.953 1.00 23.12 O ATOM 0 H SER A 25 12.634 -19.059 -8.186 1.00 32.52 H new ATOM 0 HA SER A 25 13.823 -21.618 -7.319 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.413 -21.761 -9.310 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.239 -20.406 -10.054 1.00 12.42 H new ATOM 0 HG SER A 25 14.019 -22.446 -10.834 1.00 23.12 H new ATOM 361 N SER A 26 16.129 -20.756 -7.256 1.00 52.34 N ATOM 362 CA SER A 26 17.519 -20.311 -7.227 1.00 21.21 C ATOM 363 C SER A 26 18.255 -20.745 -8.490 1.00 34.35 C ATOM 364 O SER A 26 19.350 -20.265 -8.782 1.00 13.44 O ATOM 365 CB SER A 26 18.229 -20.869 -5.991 1.00 74.32 C ATOM 366 OG SER A 26 17.400 -20.786 -4.845 1.00 45.15 O ATOM 0 H SER A 26 15.910 -21.499 -6.592 1.00 52.34 H new ATOM 0 HA SER A 26 17.526 -19.222 -7.181 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.509 -21.908 -6.167 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.152 -20.315 -5.817 1.00 74.32 H new ATOM 0 HG SER A 26 17.876 -21.150 -4.070 1.00 45.15 H new ATOM 372 N LYS A 27 17.645 -21.658 -9.238 1.00 3.33 N ATOM 373 CA LYS A 27 18.239 -22.158 -10.472 1.00 11.51 C ATOM 374 C LYS A 27 18.315 -21.057 -11.524 1.00 70.43 C ATOM 375 O LYS A 27 19.397 -20.718 -12.005 1.00 4.43 O ATOM 376 CB LYS A 27 17.427 -23.338 -11.012 1.00 73.31 C ATOM 377 CG LYS A 27 17.848 -24.680 -10.436 1.00 63.31 C ATOM 378 CD LYS A 27 17.184 -24.944 -9.096 1.00 11.12 C ATOM 379 CE LYS A 27 17.100 -26.435 -8.800 1.00 54.41 C ATOM 380 NZ LYS A 27 15.877 -27.049 -9.389 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.739 -22.067 -9.011 1.00 3.33 H new ATOM 0 HA LYS A 27 19.252 -22.494 -10.248 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.372 -23.173 -10.793 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.526 -23.370 -12.097 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.588 -25.475 -11.135 1.00 63.31 H new ATOM 0 HG3 LYS A 27 18.931 -24.702 -10.317 1.00 63.31 H new ATOM 0 HD2 LYS A 27 17.746 -24.446 -8.306 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.182 -24.514 -9.094 1.00 11.12 H new ATOM 0 HE2 LYS A 27 17.984 -26.934 -9.196 1.00 54.41 H new ATOM 0 HE3 LYS A 27 17.102 -26.592 -7.721 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 15.856 -28.065 -9.166 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 15.032 -26.590 -8.992 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 15.887 -26.922 -10.421 1.00 44.32 H new ATOM 394 N ASP A 28 17.161 -20.501 -11.878 1.00 70.12 N ATOM 395 CA ASP A 28 17.099 -19.436 -12.872 1.00 12.34 C ATOM 396 C ASP A 28 16.812 -18.092 -12.210 1.00 30.23 C ATOM 397 O ASP A 28 16.510 -17.108 -12.886 1.00 2.20 O ATOM 398 CB ASP A 28 16.022 -19.746 -13.914 1.00 23.31 C ATOM 399 CG ASP A 28 16.605 -20.274 -15.210 1.00 63.22 C ATOM 400 OD1 ASP A 28 17.298 -19.504 -15.907 1.00 23.13 O ATOM 401 OD2 ASP A 28 16.370 -21.459 -15.526 1.00 74.32 O1- ATOM 0 H ASP A 28 16.256 -20.770 -11.491 1.00 70.12 H new ATOM 0 HA ASP A 28 18.068 -19.377 -13.368 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.327 -20.480 -13.506 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.448 -18.842 -14.119 1.00 23.31 H new ATOM 406 N LEU A 29 16.908 -18.058 -10.886 1.00 12.24 N ATOM 407 CA LEU A 29 16.658 -16.835 -10.132 1.00 14.53 C ATOM 408 C LEU A 29 15.318 -16.219 -10.522 1.00 31.13 C ATOM 409 O LEU A 29 15.197 -15.000 -10.648 1.00 63.14 O ATOM 410 CB LEU A 29 17.784 -15.827 -10.370 1.00 14.51 C ATOM 411 CG LEU A 29 19.198 -16.310 -10.043 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.226 -15.269 -10.453 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.322 -16.630 -8.560 1.00 71.40 C ATOM 0 H LEU A 29 17.157 -18.864 -10.312 1.00 12.24 H new ATOM 0 HA LEU A 29 16.625 -17.091 -9.073 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.758 -15.524 -11.417 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.579 -14.937 -9.775 1.00 14.51 H new ATOM 0 HG LEU A 29 19.390 -17.222 -10.609 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.226 -15.631 -10.212 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.154 -15.089 -11.526 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.037 -14.340 -9.915 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.334 -16.972 -8.345 1.00 71.40 H new ATOM 0 HD22 LEU A 29 19.110 -15.735 -7.976 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.611 -17.413 -8.296 1.00 71.40 H new ATOM 425 N TRP A 30 14.315 -17.068 -10.709 1.00 32.21 N ATOM 426 CA TRP A 30 12.982 -16.606 -11.082 1.00 53.11 C ATOM 427 C TRP A 30 11.913 -17.293 -10.240 1.00 14.33 C ATOM 428 O TRP A 30 12.112 -18.407 -9.752 1.00 3.31 O ATOM 429 CB TRP A 30 12.727 -16.869 -12.567 1.00 44.30 C ATOM 430 CG TRP A 30 12.419 -18.304 -12.872 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.165 -19.394 -12.526 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.284 -18.803 -13.588 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.563 -20.541 -12.982 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.406 -20.206 -13.636 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.175 -18.204 -14.190 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.463 -21.014 -14.265 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.240 -19.007 -14.813 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.387 -20.400 -14.846 1.00 2.33 C ATOM 0 H TRP A 30 14.398 -18.080 -10.609 1.00 32.21 H new ATOM 0 HA TRP A 30 12.930 -15.533 -10.896 1.00 53.11 H new ATOM 0 HB2 TRP A 30 11.896 -16.248 -12.901 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.604 -16.564 -13.138 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.093 -19.359 -11.974 1.00 70.05 H new ATOM 0 HE1 TRP A 30 12.919 -21.488 -12.855 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.051 -17.131 -14.169 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.577 -22.088 -14.293 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.380 -18.553 -15.283 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.637 -21.000 -15.339 1.00 2.33 H new ATOM 449 N CYS A 31 10.777 -16.624 -10.073 1.00 52.24 N ATOM 450 CA CYS A 31 9.676 -17.169 -9.290 1.00 15.54 C ATOM 451 C CYS A 31 9.008 -18.329 -10.024 1.00 65.10 C ATOM 452 O CYS A 31 8.414 -18.146 -11.087 1.00 65.15 O ATOM 453 CB CYS A 31 8.645 -16.079 -8.992 1.00 31.53 C ATOM 454 SG CYS A 31 9.365 -14.523 -8.377 1.00 20.04 S ATOM 0 H CYS A 31 10.595 -15.702 -10.470 1.00 52.24 H new ATOM 0 HA CYS A 31 10.082 -17.542 -8.350 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.079 -15.871 -9.900 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.937 -16.456 -8.254 1.00 31.53 H new ATOM 459 N LYS A 32 9.110 -19.523 -9.449 1.00 72.54 N ATOM 460 CA LYS A 32 8.514 -20.713 -10.046 1.00 32.34 C ATOM 461 C LYS A 32 7.135 -20.986 -9.456 1.00 33.23 C ATOM 462 O LYS A 32 6.760 -20.408 -8.436 1.00 31.12 O ATOM 463 CB LYS A 32 9.423 -21.925 -9.830 1.00 55.02 C ATOM 464 CG LYS A 32 10.376 -22.184 -10.983 1.00 75.53 C ATOM 465 CD LYS A 32 10.997 -23.569 -10.894 1.00 62.23 C ATOM 466 CE LYS A 32 10.131 -24.613 -11.582 1.00 11.23 C ATOM 467 NZ LYS A 32 10.697 -25.983 -11.441 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.600 -19.692 -8.570 1.00 72.54 H new ATOM 0 HA LYS A 32 8.402 -20.536 -11.116 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.001 -21.777 -8.918 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.805 -22.809 -9.675 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.841 -22.084 -11.928 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.164 -21.430 -10.981 1.00 75.53 H new ATOM 0 HD2 LYS A 32 11.986 -23.556 -11.352 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.134 -23.841 -9.847 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.127 -24.589 -11.158 1.00 11.23 H new ATOM 0 HE3 LYS A 32 10.036 -24.366 -12.639 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.078 -26.666 -11.923 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 11.645 -26.013 -11.868 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 10.764 -26.229 -10.433 1.00 60.44 H new ATOM 481 N TYR A 33 6.385 -21.872 -10.102 1.00 42.53 N ATOM 482 CA TYR A 33 5.047 -22.221 -9.641 1.00 13.01 C ATOM 483 C TYR A 33 5.110 -23.247 -8.514 1.00 25.31 C ATOM 484 O TYR A 33 5.903 -24.189 -8.557 1.00 63.32 O ATOM 485 CB TYR A 33 4.213 -22.771 -10.800 1.00 71.53 C ATOM 486 CG TYR A 33 2.738 -22.458 -10.686 1.00 65.34 C ATOM 487 CD1 TYR A 33 2.295 -21.152 -10.521 1.00 51.22 C ATOM 488 CD2 TYR A 33 1.787 -23.469 -10.742 1.00 3.42 C ATOM 489 CE1 TYR A 33 0.949 -20.861 -10.415 1.00 54.04 C ATOM 490 CE2 TYR A 33 0.438 -23.189 -10.638 1.00 30.42 C ATOM 491 CZ TYR A 33 0.025 -21.883 -10.475 1.00 65.33 C ATOM 492 OH TYR A 33 -1.318 -21.599 -10.371 1.00 74.12 O ATOM 0 H TYR A 33 6.681 -22.361 -10.946 1.00 42.53 H new ATOM 0 HA TYR A 33 4.574 -21.316 -9.259 1.00 13.01 H new ATOM 0 HB2 TYR A 33 4.592 -22.361 -11.736 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.344 -23.852 -10.850 1.00 71.53 H new ATOM 0 HD1 TYR A 33 3.016 -20.349 -10.475 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.108 -24.492 -10.869 1.00 3.42 H new ATOM 0 HE1 TYR A 33 0.622 -19.840 -10.286 1.00 54.04 H new ATOM 0 HE2 TYR A 33 -0.288 -23.987 -10.684 1.00 30.42 H new ATOM 0 HH TYR A 33 -1.834 -22.430 -10.434 1.00 74.12 H new