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 Set 1.1: A 12 SER OG : rot 175:sc= 0 USER MOD Set 1.2: A 14 LYS NZ :NH3+ -170:sc= -0.118 (180deg=-0.309) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.56) 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= -0.269 X(o=-0.27,f=-0.27) 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= -0.0885 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 6.941 -14.604 -13.944 1.00 42.35 N ATOM 100 CA ALA A 8 8.005 -14.537 -14.938 1.00 21.41 C ATOM 101 C ALA A 8 8.977 -13.405 -14.629 1.00 62.40 C ATOM 102 O ALA A 8 9.487 -12.747 -15.535 1.00 64.32 O ATOM 103 CB ALA A 8 7.416 -14.364 -16.330 1.00 43.33 C ATOM 0 HA ALA A 8 8.559 -15.475 -14.903 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.222 -14.315 -17.063 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.768 -15.210 -16.559 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.836 -13.442 -16.367 1.00 43.33 H new ATOM 109 N SER A 9 9.229 -13.182 -13.343 1.00 22.43 N ATOM 110 CA SER A 9 10.137 -12.125 -12.914 1.00 5.15 C ATOM 111 C SER A 9 11.374 -12.712 -12.240 1.00 0.41 C ATOM 112 O SER A 9 11.422 -13.904 -11.936 1.00 24.12 O ATOM 113 CB SER A 9 9.424 -11.170 -11.954 1.00 25.31 C ATOM 114 OG SER A 9 8.645 -10.222 -12.662 1.00 53.42 O ATOM 0 H SER A 9 8.817 -13.719 -12.580 1.00 22.43 H new ATOM 0 HA SER A 9 10.454 -11.571 -13.798 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.785 -11.739 -11.279 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.159 -10.653 -11.337 1.00 25.31 H new ATOM 0 HG SER A 9 8.199 -9.625 -12.026 1.00 53.42 H new ATOM 120 N ARG A 10 12.372 -11.864 -12.011 1.00 50.11 N ATOM 121 CA ARG A 10 13.611 -12.298 -11.376 1.00 34.34 C ATOM 122 C ARG A 10 13.550 -12.085 -9.866 1.00 72.10 C ATOM 123 O ARG A 10 12.821 -11.220 -9.379 1.00 31.13 O ATOM 124 CB ARG A 10 14.803 -11.539 -11.962 1.00 33.42 C ATOM 125 CG ARG A 10 14.898 -10.097 -11.491 1.00 13.14 C ATOM 126 CD ARG A 10 15.782 -9.970 -10.260 1.00 44.41 C ATOM 127 NE ARG A 10 15.349 -8.883 -9.386 1.00 11.22 N ATOM 128 CZ ARG A 10 16.047 -8.461 -8.338 1.00 12.24 C ATOM 129 NH1 ARG A 10 17.206 -9.031 -8.036 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 15.588 -7.467 -7.589 1.00 12.20 N ATOM 0 H ARG A 10 12.347 -10.874 -12.255 1.00 50.11 H new ATOM 0 HA ARG A 10 13.737 -13.363 -11.571 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.722 -12.061 -11.695 1.00 33.42 H new ATOM 0 HB3 ARG A 10 14.733 -11.553 -13.050 1.00 33.42 H new ATOM 0 HG2 ARG A 10 15.298 -9.477 -12.293 1.00 13.14 H new ATOM 0 HG3 ARG A 10 13.900 -9.721 -11.264 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.769 -10.908 -9.706 1.00 44.41 H new ATOM 0 HD3 ARG A 10 16.813 -9.798 -10.570 1.00 44.41 H new ATOM 0 HE ARG A 10 14.462 -8.423 -9.592 1.00 11.22 H new ATOM 0 HH11 ARG A 10 17.563 -9.795 -8.609 1.00 61.42 H new ATOM 0 HH12 ARG A 10 17.740 -8.705 -7.231 1.00 61.42 H new ATOM 0 HH21 ARG A 10 14.697 -7.025 -7.818 1.00 12.20 H new ATOM 0 HH22 ARG A 10 16.126 -7.144 -6.784 1.00 12.20 H new ATOM 144 N CYS A 11 14.321 -12.878 -9.130 1.00 65.31 N ATOM 145 CA CYS A 11 14.356 -12.778 -7.676 1.00 73.31 C ATOM 146 C CYS A 11 15.521 -13.580 -7.103 1.00 31.33 C ATOM 147 O CYS A 11 16.229 -14.273 -7.832 1.00 31.22 O ATOM 148 CB CYS A 11 13.038 -13.274 -7.078 1.00 34.22 C ATOM 149 SG CYS A 11 12.811 -15.078 -7.172 1.00 75.14 S ATOM 0 H CYS A 11 14.931 -13.598 -9.517 1.00 65.31 H new ATOM 0 HA CYS A 11 14.495 -11.730 -7.412 1.00 73.31 H new ATOM 0 HB2 CYS A 11 12.987 -12.966 -6.034 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.211 -12.787 -7.595 1.00 34.22 H new ATOM 154 N SER A 12 15.711 -13.481 -5.791 1.00 0.14 N ATOM 155 CA SER A 12 16.791 -14.193 -5.120 1.00 52.12 C ATOM 156 C SER A 12 16.284 -14.884 -3.858 1.00 40.24 C ATOM 157 O SER A 12 15.235 -14.543 -3.311 1.00 64.52 O ATOM 158 CB SER A 12 17.925 -13.229 -4.766 1.00 31.51 C ATOM 159 OG SER A 12 18.859 -13.129 -5.827 1.00 44.41 O ATOM 0 H SER A 12 15.131 -12.915 -5.172 1.00 0.14 H new ATOM 0 HA SER A 12 17.170 -14.953 -5.803 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.514 -12.244 -4.545 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.430 -13.573 -3.864 1.00 31.51 H new ATOM 0 HG SER A 12 19.529 -12.447 -5.610 1.00 44.41 H new ATOM 165 N PRO A 13 17.047 -15.880 -3.382 1.00 24.32 N ATOM 166 CA PRO A 13 16.697 -16.641 -2.179 1.00 60.42 C ATOM 167 C PRO A 13 16.822 -15.806 -0.908 1.00 71.01 C ATOM 168 O PRO A 13 16.202 -16.110 0.110 1.00 74.03 O ATOM 169 CB PRO A 13 17.716 -17.783 -2.172 1.00 4.45 C ATOM 170 CG PRO A 13 18.882 -17.255 -2.934 1.00 53.31 C ATOM 171 CD PRO A 13 18.311 -16.341 -3.982 1.00 1.04 C ATOM 0 HA PRO A 13 15.660 -16.978 -2.197 1.00 60.42 H new ATOM 0 HB2 PRO A 13 17.998 -18.055 -1.155 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.310 -18.679 -2.641 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.566 -16.717 -2.278 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.450 -18.066 -3.390 1.00 53.31 H new ATOM 0 HD2 PRO A 13 18.981 -15.508 -4.197 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.142 -16.865 -4.923 1.00 1.04 H new ATOM 179 N LYS A 14 17.629 -14.752 -0.976 1.00 72.01 N ATOM 180 CA LYS A 14 17.836 -13.872 0.168 1.00 72.32 C ATOM 181 C LYS A 14 16.818 -12.736 0.171 1.00 63.30 C ATOM 182 O LYS A 14 16.412 -12.257 1.229 1.00 12.54 O ATOM 183 CB LYS A 14 19.255 -13.300 0.146 1.00 14.54 C ATOM 184 CG LYS A 14 19.566 -12.490 -1.101 1.00 61.00 C ATOM 185 CD LYS A 14 21.001 -11.994 -1.100 1.00 45.10 C ATOM 186 CE LYS A 14 21.341 -11.269 -2.394 1.00 32.43 C ATOM 187 NZ LYS A 14 21.238 -12.168 -3.576 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.150 -14.487 -1.812 1.00 72.01 H new ATOM 0 HA LYS A 14 17.701 -14.459 1.076 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.397 -12.669 1.023 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.969 -14.120 0.224 1.00 14.54 H new ATOM 0 HG2 LYS A 14 19.392 -13.102 -1.986 1.00 61.00 H new ATOM 0 HG3 LYS A 14 18.886 -11.640 -1.163 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.155 -11.323 -0.255 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.678 -12.837 -0.965 1.00 45.10 H new ATOM 0 HE2 LYS A 14 20.668 -10.421 -2.523 1.00 32.43 H new ATOM 0 HE3 LYS A 14 22.352 -10.867 -2.330 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 21.637 -11.692 -4.410 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 21.766 -13.045 -3.392 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 20.239 -12.396 -3.752 1.00 64.13 H new ATOM 201 N ASN A 15 16.408 -12.312 -1.020 1.00 73.33 N ATOM 202 CA ASN A 15 15.436 -11.233 -1.153 1.00 14.32 C ATOM 203 C ASN A 15 14.311 -11.628 -2.105 1.00 31.45 C ATOM 204 O ASN A 15 14.192 -11.084 -3.203 1.00 73.52 O ATOM 205 CB ASN A 15 16.121 -9.961 -1.656 1.00 20.35 C ATOM 206 CG ASN A 15 17.159 -9.438 -0.681 1.00 54.24 C ATOM 207 OD1 ASN A 15 18.319 -9.235 -1.042 1.00 4.04 O ATOM 208 ND2 ASN A 15 16.746 -9.220 0.561 1.00 75.12 N ATOM 0 H ASN A 15 16.733 -12.699 -1.906 1.00 73.33 H new ATOM 0 HA ASN A 15 15.006 -11.042 -0.170 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.597 -10.163 -2.615 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.369 -9.191 -1.829 1.00 20.35 H new ATOM 0 HD21 ASN A 15 17.399 -8.870 1.262 1.00 75.12 H new ATOM 0 HD22 ASN A 15 15.775 -9.402 0.815 1.00 75.12 H new ATOM 215 N ASP A 16 13.488 -12.579 -1.676 1.00 24.31 N ATOM 216 CA ASP A 16 12.371 -13.047 -2.488 1.00 0.44 C ATOM 217 C ASP A 16 11.089 -12.300 -2.132 1.00 51.11 C ATOM 218 O ASP A 16 10.501 -12.525 -1.075 1.00 12.13 O ATOM 219 CB ASP A 16 12.170 -14.551 -2.300 1.00 11.43 C ATOM 220 CG ASP A 16 10.873 -15.044 -2.911 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.251 -15.955 -2.327 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.481 -14.517 -3.974 1.00 42.24 O1- ATOM 0 H ASP A 16 13.574 -13.041 -0.771 1.00 24.31 H new ATOM 0 HA ASP A 16 12.606 -12.849 -3.534 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.006 -15.085 -2.751 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.179 -14.785 -1.236 1.00 11.43 H new ATOM 227 N LYS A 17 10.662 -11.411 -3.022 1.00 23.35 N ATOM 228 CA LYS A 17 9.449 -10.631 -2.802 1.00 42.15 C ATOM 229 C LYS A 17 8.436 -10.875 -3.917 1.00 51.55 C ATOM 230 O LYS A 17 8.009 -9.941 -4.597 1.00 62.31 O ATOM 231 CB LYS A 17 9.786 -9.140 -2.722 1.00 23.24 C ATOM 232 CG LYS A 17 10.985 -8.834 -1.843 1.00 75.45 C ATOM 233 CD LYS A 17 12.276 -8.823 -2.645 1.00 63.25 C ATOM 234 CE LYS A 17 12.583 -7.437 -3.190 1.00 34.24 C ATOM 235 NZ LYS A 17 13.851 -7.416 -3.970 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.137 -11.212 -3.902 1.00 23.35 H new ATOM 0 HA LYS A 17 9.007 -10.949 -1.858 1.00 42.15 H new ATOM 0 HB2 LYS A 17 9.978 -8.765 -3.727 1.00 23.24 H new ATOM 0 HB3 LYS A 17 8.919 -8.600 -2.341 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.847 -7.866 -1.361 1.00 75.45 H new ATOM 0 HG3 LYS A 17 11.055 -9.578 -1.049 1.00 75.45 H new ATOM 0 HD2 LYS A 17 13.100 -9.158 -2.015 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.199 -9.531 -3.471 1.00 63.25 H new ATOM 0 HE2 LYS A 17 11.761 -7.106 -3.825 1.00 34.24 H new ATOM 0 HE3 LYS A 17 12.653 -6.729 -2.364 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 14.025 -6.454 -4.324 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 14.640 -7.707 -3.358 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 13.775 -8.072 -4.773 1.00 14.50 H new ATOM 249 N CYS A 18 8.055 -12.135 -4.097 1.00 5.25 N ATOM 250 CA CYS A 18 7.091 -12.502 -5.128 1.00 75.04 C ATOM 251 C CYS A 18 5.761 -12.915 -4.505 1.00 70.24 C ATOM 252 O CYS A 18 5.706 -13.333 -3.349 1.00 33.01 O ATOM 253 CB CYS A 18 7.641 -13.642 -5.987 1.00 20.31 C ATOM 254 SG CYS A 18 8.813 -13.106 -7.275 1.00 55.44 S ATOM 0 H CYS A 18 8.399 -12.919 -3.543 1.00 5.25 H new ATOM 0 HA CYS A 18 6.921 -11.630 -5.760 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.136 -14.365 -5.338 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.807 -14.159 -6.462 1.00 20.31 H new ATOM 259 N CYS A 19 4.688 -12.795 -5.282 1.00 73.24 N ATOM 260 CA CYS A 19 3.357 -13.155 -4.809 1.00 63.43 C ATOM 261 C CYS A 19 3.351 -14.564 -4.224 1.00 52.23 C ATOM 262 O CYS A 19 4.238 -15.377 -4.486 1.00 22.54 O ATOM 263 CB CYS A 19 2.344 -13.062 -5.952 1.00 61.42 C ATOM 264 SG CYS A 19 1.520 -11.442 -6.083 1.00 33.31 S ATOM 0 H CYS A 19 4.715 -12.451 -6.242 1.00 73.24 H new ATOM 0 HA CYS A 19 3.075 -12.453 -4.024 1.00 63.43 H new ATOM 0 HB2 CYS A 19 2.852 -13.277 -6.892 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.586 -13.834 -5.816 1.00 61.42 H new ATOM 0 HG CYS A 19 0.684 -11.460 -7.079 1.00 33.31 H new ATOM 269 N PRO A 20 2.327 -14.863 -3.410 1.00 55.32 N ATOM 270 CA PRO A 20 2.178 -16.173 -2.771 1.00 64.03 C ATOM 271 C PRO A 20 1.830 -17.270 -3.771 1.00 53.22 C ATOM 272 O PRO A 20 1.660 -17.006 -4.961 1.00 4.23 O ATOM 273 CB PRO A 20 1.025 -15.960 -1.788 1.00 1.15 C ATOM 274 CG PRO A 20 0.238 -14.836 -2.366 1.00 72.13 C ATOM 275 CD PRO A 20 1.234 -13.942 -3.052 1.00 53.44 C ATOM 0 HA PRO A 20 3.103 -16.503 -2.298 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.417 -16.859 -1.690 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.394 -15.714 -0.792 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.507 -15.204 -3.072 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.300 -14.295 -1.587 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.806 -13.464 -3.933 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.579 -13.145 -2.394 1.00 53.44 H new ATOM 283 N ASN A 21 1.726 -18.501 -3.281 1.00 0.34 N ATOM 284 CA ASN A 21 1.398 -19.638 -4.134 1.00 31.11 C ATOM 285 C ASN A 21 2.486 -19.865 -5.179 1.00 11.01 C ATOM 286 O ASN A 21 2.226 -20.415 -6.249 1.00 61.11 O ATOM 287 CB ASN A 21 0.050 -19.413 -4.823 1.00 21.30 C ATOM 288 CG ASN A 21 -0.947 -18.705 -3.927 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.234 -19.158 -2.819 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.480 -17.586 -4.403 1.00 70.15 N ATOM 0 H ASN A 21 1.864 -18.737 -2.298 1.00 0.34 H new ATOM 0 HA ASN A 21 1.333 -20.526 -3.505 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.202 -18.825 -5.728 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.362 -20.374 -5.132 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.156 -17.065 -3.844 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.213 -17.247 -5.327 1.00 70.15 H new ATOM 297 N TYR A 22 3.702 -19.439 -4.861 1.00 51.04 N ATOM 298 CA TYR A 22 4.829 -19.595 -5.773 1.00 1.12 C ATOM 299 C TYR A 22 6.054 -20.134 -5.040 1.00 52.41 C ATOM 300 O TYR A 22 6.003 -20.412 -3.842 1.00 62.51 O ATOM 301 CB TYR A 22 5.165 -18.257 -6.434 1.00 61.10 C ATOM 302 CG TYR A 22 4.210 -17.872 -7.542 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.866 -18.781 -8.535 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.653 -16.600 -7.595 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.994 -18.434 -9.550 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.779 -16.245 -8.605 1.00 21.41 C ATOM 307 CZ TYR A 22 2.453 -17.165 -9.579 1.00 34.11 C ATOM 308 OH TYR A 22 1.585 -16.814 -10.588 1.00 55.13 O ATOM 0 H TYR A 22 3.933 -18.983 -3.979 1.00 51.04 H new ATOM 0 HA TYR A 22 4.544 -20.313 -6.542 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.161 -17.475 -5.675 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.176 -18.305 -6.838 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.287 -19.775 -8.513 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.907 -15.877 -6.834 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.738 -19.152 -10.315 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.354 -15.253 -8.631 1.00 21.41 H new ATOM 0 HH TYR A 22 1.294 -15.887 -10.462 1.00 55.13 H new ATOM 318 N LYS A 23 7.155 -20.279 -5.769 1.00 54.25 N ATOM 319 CA LYS A 23 8.394 -20.784 -5.190 1.00 45.31 C ATOM 320 C LYS A 23 9.606 -20.228 -5.932 1.00 22.33 C ATOM 321 O LYS A 23 9.885 -20.617 -7.066 1.00 40.30 O ATOM 322 CB LYS A 23 8.416 -22.313 -5.231 1.00 73.10 C ATOM 323 CG LYS A 23 9.405 -22.934 -4.260 1.00 15.21 C ATOM 324 CD LYS A 23 8.904 -22.856 -2.827 1.00 24.44 C ATOM 325 CE LYS A 23 10.014 -23.156 -1.831 1.00 3.21 C ATOM 326 NZ LYS A 23 9.484 -23.743 -0.570 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.215 -20.054 -6.762 1.00 54.25 H new ATOM 0 HA LYS A 23 8.441 -20.455 -4.152 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.417 -22.688 -5.009 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.661 -22.637 -6.242 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.576 -23.976 -4.530 1.00 15.21 H new ATOM 0 HG3 LYS A 23 10.364 -22.422 -4.339 1.00 15.21 H new ATOM 0 HD2 LYS A 23 8.501 -21.862 -2.635 1.00 24.44 H new ATOM 0 HD3 LYS A 23 8.087 -23.564 -2.687 1.00 24.44 H new ATOM 0 HE2 LYS A 23 10.728 -23.846 -2.280 1.00 3.21 H new ATOM 0 HE3 LYS A 23 10.556 -22.238 -1.604 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 10.271 -23.933 0.082 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 8.821 -23.075 -0.128 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 8.988 -24.632 -0.783 1.00 45.31 H new ATOM 340 N CYS A 24 10.325 -19.317 -5.283 1.00 62.15 N ATOM 341 CA CYS A 24 11.508 -18.709 -5.880 1.00 54.24 C ATOM 342 C CYS A 24 12.550 -19.769 -6.222 1.00 11.13 C ATOM 343 O CYS A 24 13.044 -20.475 -5.343 1.00 75.22 O ATOM 344 CB CYS A 24 12.109 -17.673 -4.929 1.00 41.15 C ATOM 345 SG CYS A 24 13.244 -16.496 -5.733 1.00 25.54 S ATOM 0 H CYS A 24 10.108 -18.984 -4.344 1.00 62.15 H new ATOM 0 HA CYS A 24 11.206 -18.213 -6.802 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.300 -17.116 -4.457 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.644 -18.192 -4.134 1.00 41.15 H new ATOM 350 N SER A 25 12.882 -19.874 -7.505 1.00 32.52 N ATOM 351 CA SER A 25 13.864 -20.849 -7.963 1.00 1.12 C ATOM 352 C SER A 25 15.265 -20.246 -7.973 1.00 34.44 C ATOM 353 O SER A 25 15.561 -19.343 -8.756 1.00 4.33 O ATOM 354 CB SER A 25 13.502 -21.348 -9.364 1.00 12.42 C ATOM 355 OG SER A 25 14.496 -22.226 -9.865 1.00 23.12 O ATOM 0 H SER A 25 12.485 -19.296 -8.245 1.00 32.52 H new ATOM 0 HA SER A 25 13.855 -21.691 -7.270 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.541 -21.861 -9.334 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.389 -20.499 -10.038 1.00 12.42 H new ATOM 0 HG SER A 25 14.241 -22.532 -10.760 1.00 23.12 H new ATOM 361 N SER A 26 16.126 -20.752 -7.094 1.00 52.34 N ATOM 362 CA SER A 26 17.496 -20.262 -6.997 1.00 21.21 C ATOM 363 C SER A 26 18.308 -20.671 -8.222 1.00 34.35 C ATOM 364 O SER A 26 19.382 -20.128 -8.481 1.00 13.44 O ATOM 365 CB SER A 26 18.162 -20.796 -5.728 1.00 74.32 C ATOM 366 OG SER A 26 17.275 -20.740 -4.624 1.00 45.15 O ATOM 0 H SER A 26 15.898 -21.501 -6.440 1.00 52.34 H new ATOM 0 HA SER A 26 17.464 -19.173 -6.952 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.484 -21.825 -5.888 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.056 -20.212 -5.510 1.00 74.32 H new ATOM 0 HG SER A 26 17.724 -21.088 -3.826 1.00 45.15 H new ATOM 372 N LYS A 27 17.786 -21.635 -8.975 1.00 3.33 N ATOM 373 CA LYS A 27 18.460 -22.119 -10.174 1.00 11.51 C ATOM 374 C LYS A 27 18.546 -21.022 -11.230 1.00 70.43 C ATOM 375 O LYS A 27 19.637 -20.644 -11.658 1.00 4.43 O ATOM 376 CB LYS A 27 17.721 -23.332 -10.743 1.00 73.31 C ATOM 377 CG LYS A 27 18.158 -24.652 -10.132 1.00 63.31 C ATOM 378 CD LYS A 27 17.952 -24.665 -8.627 1.00 11.12 C ATOM 379 CE LYS A 27 18.014 -26.079 -8.068 1.00 54.41 C ATOM 380 NZ LYS A 27 17.451 -26.155 -6.692 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.898 -22.096 -8.775 1.00 3.33 H new ATOM 0 HA LYS A 27 19.473 -22.413 -9.898 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.651 -23.203 -10.582 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.879 -23.370 -11.821 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.594 -25.468 -10.584 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.210 -24.828 -10.358 1.00 63.31 H new ATOM 0 HD2 LYS A 27 18.714 -24.050 -8.149 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.987 -24.220 -8.387 1.00 11.12 H new ATOM 0 HE2 LYS A 27 17.463 -26.753 -8.724 1.00 54.41 H new ATOM 0 HE3 LYS A 27 19.049 -26.420 -8.056 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 17.511 -27.134 -6.346 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 17.992 -25.531 -6.060 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 16.456 -25.854 -6.707 1.00 44.32 H new ATOM 394 N ASP A 28 17.391 -20.513 -11.644 1.00 70.12 N ATOM 395 CA ASP A 28 17.337 -19.456 -12.648 1.00 12.34 C ATOM 396 C ASP A 28 17.005 -18.113 -12.006 1.00 30.23 C ATOM 397 O ASP A 28 16.718 -17.135 -12.698 1.00 2.20 O ATOM 398 CB ASP A 28 16.299 -19.795 -13.719 1.00 23.31 C ATOM 399 CG ASP A 28 16.935 -20.184 -15.039 1.00 63.22 C ATOM 400 OD1 ASP A 28 17.654 -19.346 -15.620 1.00 23.13 O ATOM 401 OD2 ASP A 28 16.712 -21.328 -15.490 1.00 74.32 O1- ATOM 0 H ASP A 28 16.479 -20.815 -11.300 1.00 70.12 H new ATOM 0 HA ASP A 28 18.319 -19.381 -13.115 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.671 -20.613 -13.366 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.646 -18.936 -13.873 1.00 23.31 H new ATOM 406 N LEU A 29 17.044 -18.071 -10.679 1.00 12.24 N ATOM 407 CA LEU A 29 16.746 -16.849 -9.942 1.00 14.53 C ATOM 408 C LEU A 29 15.416 -16.252 -10.391 1.00 31.13 C ATOM 409 O LEU A 29 15.285 -15.037 -10.533 1.00 63.14 O ATOM 410 CB LEU A 29 17.867 -15.826 -10.137 1.00 14.51 C ATOM 411 CG LEU A 29 19.259 -16.258 -9.673 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.298 -15.221 -10.066 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.271 -16.487 -8.168 1.00 71.40 C ATOM 0 H LEU A 29 17.279 -18.870 -10.091 1.00 12.24 H new ATOM 0 HA LEU A 29 16.672 -17.102 -8.884 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.921 -15.574 -11.196 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.596 -14.914 -9.605 1.00 14.51 H new ATOM 0 HG LEU A 29 19.511 -17.197 -10.165 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.282 -15.545 -9.728 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.306 -15.107 -11.150 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.052 -14.266 -9.603 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.269 -16.794 -7.855 1.00 71.40 H new ATOM 0 HD22 LEU A 29 18.998 -15.564 -7.657 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.555 -17.268 -7.913 1.00 71.40 H new ATOM 425 N TRP A 30 14.431 -17.117 -10.609 1.00 32.21 N ATOM 426 CA TRP A 30 13.109 -16.675 -11.040 1.00 53.11 C ATOM 427 C TRP A 30 12.015 -17.367 -10.234 1.00 14.33 C ATOM 428 O TRP A 30 12.188 -18.498 -9.779 1.00 3.31 O ATOM 429 CB TRP A 30 12.916 -16.954 -12.531 1.00 44.30 C ATOM 430 CG TRP A 30 12.638 -18.395 -12.834 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.385 -19.473 -12.450 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.538 -18.916 -13.588 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.813 -20.632 -12.918 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.680 -20.317 -13.619 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.445 -18.335 -14.237 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.770 -21.143 -14.275 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.544 -19.157 -14.888 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.710 -20.547 -14.902 1.00 2.33 C ATOM 0 H TRP A 30 14.522 -18.126 -10.495 1.00 32.21 H new ATOM 0 HA TRP A 30 13.038 -15.601 -10.867 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.091 -16.346 -12.903 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.811 -16.643 -13.070 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.291 -19.422 -11.865 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.174 -21.574 -12.767 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.307 -17.264 -14.230 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.897 -22.215 -14.288 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.697 -18.719 -15.395 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.987 -21.161 -15.418 1.00 2.33 H new ATOM 449 N CYS A 31 10.889 -16.683 -10.062 1.00 52.24 N ATOM 450 CA CYS A 31 9.766 -17.232 -9.312 1.00 15.54 C ATOM 451 C CYS A 31 9.108 -18.376 -10.078 1.00 65.10 C ATOM 452 O CYS A 31 8.483 -18.164 -11.116 1.00 65.15 O ATOM 453 CB CYS A 31 8.737 -16.138 -9.022 1.00 31.53 C ATOM 454 SG CYS A 31 9.454 -14.593 -8.376 1.00 20.04 S ATOM 0 H CYS A 31 10.730 -15.746 -10.433 1.00 52.24 H new ATOM 0 HA CYS A 31 10.147 -17.622 -8.368 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.190 -15.917 -9.939 1.00 31.53 H new ATOM 0 HB3 CYS A 31 8.012 -16.518 -8.302 1.00 31.53 H new ATOM 459 N LYS A 32 9.253 -19.590 -9.557 1.00 72.54 N ATOM 460 CA LYS A 32 8.672 -20.768 -10.188 1.00 32.34 C ATOM 461 C LYS A 32 7.262 -21.026 -9.666 1.00 33.23 C ATOM 462 O LYS A 32 6.801 -20.359 -8.741 1.00 31.12 O ATOM 463 CB LYS A 32 9.553 -21.995 -9.935 1.00 55.02 C ATOM 464 CG LYS A 32 10.600 -22.223 -11.012 1.00 75.53 C ATOM 465 CD LYS A 32 11.293 -23.564 -10.839 1.00 62.23 C ATOM 466 CE LYS A 32 10.390 -24.715 -11.256 1.00 11.23 C ATOM 467 NZ LYS A 32 11.171 -25.881 -11.755 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.769 -19.783 -8.698 1.00 72.54 H new ATOM 0 HA LYS A 32 8.615 -20.583 -11.261 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.052 -21.882 -8.973 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.919 -22.879 -9.863 1.00 55.02 H new ATOM 0 HG2 LYS A 32 10.129 -22.180 -11.994 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.339 -21.423 -10.977 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.206 -23.582 -11.434 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.588 -23.691 -9.797 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.780 -25.023 -10.407 1.00 11.23 H new ATOM 0 HE3 LYS A 32 9.706 -24.376 -12.034 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.519 -26.644 -12.029 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 11.734 -25.594 -12.581 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.805 -26.221 -11.004 1.00 60.44 H new ATOM 481 N TYR A 33 6.584 -21.998 -10.264 1.00 42.53 N ATOM 482 CA TYR A 33 5.226 -22.343 -9.860 1.00 13.01 C ATOM 483 C TYR A 33 5.237 -23.361 -8.724 1.00 25.31 C ATOM 484 O TYR A 33 5.837 -24.430 -8.837 1.00 63.32 O ATOM 485 CB TYR A 33 4.444 -22.901 -11.050 1.00 71.53 C ATOM 486 CG TYR A 33 4.089 -21.858 -12.085 1.00 65.34 C ATOM 487 CD1 TYR A 33 5.008 -21.468 -13.051 1.00 51.22 C ATOM 488 CD2 TYR A 33 2.833 -21.262 -12.097 1.00 3.42 C ATOM 489 CE1 TYR A 33 4.689 -20.514 -13.997 1.00 54.04 C ATOM 490 CE2 TYR A 33 2.505 -20.307 -13.040 1.00 30.42 C ATOM 491 CZ TYR A 33 3.436 -19.937 -13.988 1.00 65.33 C ATOM 492 OH TYR A 33 3.113 -18.987 -14.930 1.00 74.12 O ATOM 0 H TYR A 33 6.952 -22.561 -11.030 1.00 42.53 H new ATOM 0 HA TYR A 33 4.738 -21.435 -9.506 1.00 13.01 H new ATOM 0 HB2 TYR A 33 5.033 -23.686 -11.525 1.00 71.53 H new ATOM 0 HB3 TYR A 33 3.528 -23.366 -10.686 1.00 71.53 H new ATOM 0 HD1 TYR A 33 5.989 -21.919 -13.062 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.101 -21.550 -11.357 1.00 3.42 H new ATOM 0 HE1 TYR A 33 5.416 -20.221 -14.740 1.00 54.04 H new ATOM 0 HE2 TYR A 33 1.525 -19.853 -13.035 1.00 30.42 H new ATOM 0 HH TYR A 33 2.193 -18.682 -14.785 1.00 74.12 H new