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= -0.115 USER MOD Single : A 14 LYS NZ :NH3+ -169:sc= -0.0103 (180deg=-0.156) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 17 LYS NZ :NH3+ 150:sc=-0.00107 (180deg=-1.14) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.253 X(o=-0.25,f=-0.22) 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= -0.0559 USER MOD Single : A 26 SER OG : rot 180:sc= 0.00351 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 6.962 -14.499 -13.843 1.00 42.35 N ATOM 100 CA ALA A 8 8.046 -14.478 -14.819 1.00 21.41 C ATOM 101 C ALA A 8 9.061 -13.389 -14.489 1.00 62.40 C ATOM 102 O ALA A 8 9.737 -12.869 -15.377 1.00 64.32 O ATOM 103 CB ALA A 8 7.490 -14.278 -16.221 1.00 43.33 C ATOM 0 HA ALA A 8 8.558 -15.439 -14.777 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.310 -14.264 -16.939 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.810 -15.095 -16.463 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.951 -13.331 -16.267 1.00 43.33 H new ATOM 109 N SER A 9 9.163 -13.049 -13.209 1.00 22.43 N ATOM 110 CA SER A 9 10.093 -12.019 -12.763 1.00 5.15 C ATOM 111 C SER A 9 11.313 -12.643 -12.091 1.00 0.41 C ATOM 112 O SER A 9 11.291 -13.809 -11.699 1.00 24.12 O ATOM 113 CB SER A 9 9.398 -11.059 -11.794 1.00 25.31 C ATOM 114 OG SER A 9 8.413 -10.289 -12.459 1.00 53.42 O ATOM 0 H SER A 9 8.613 -13.472 -12.462 1.00 22.43 H new ATOM 0 HA SER A 9 10.427 -11.462 -13.638 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.937 -11.625 -10.985 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.136 -10.398 -11.340 1.00 25.31 H new ATOM 0 HG SER A 9 7.982 -9.685 -11.818 1.00 53.42 H new ATOM 120 N ARG A 10 12.377 -11.856 -11.964 1.00 50.11 N ATOM 121 CA ARG A 10 13.608 -12.329 -11.342 1.00 34.34 C ATOM 122 C ARG A 10 13.592 -12.068 -9.838 1.00 72.10 C ATOM 123 O ARG A 10 12.905 -11.164 -9.362 1.00 31.13 O ATOM 124 CB ARG A 10 14.821 -11.646 -11.977 1.00 33.42 C ATOM 125 CG ARG A 10 14.995 -10.197 -11.554 1.00 13.14 C ATOM 126 CD ARG A 10 15.920 -10.075 -10.353 1.00 44.41 C ATOM 127 NE ARG A 10 17.291 -9.760 -10.750 1.00 11.22 N ATOM 128 CZ ARG A 10 18.218 -9.324 -9.905 1.00 12.24 C ATOM 129 NH1 ARG A 10 17.924 -9.151 -8.624 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 19.443 -9.059 -10.341 1.00 12.20 N ATOM 0 H ARG A 10 12.411 -10.888 -12.284 1.00 50.11 H new ATOM 0 HA ARG A 10 13.679 -13.404 -11.506 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.720 -12.203 -11.713 1.00 33.42 H new ATOM 0 HB3 ARG A 10 14.725 -11.690 -13.062 1.00 33.42 H new ATOM 0 HG2 ARG A 10 15.399 -9.620 -12.386 1.00 13.14 H new ATOM 0 HG3 ARG A 10 14.023 -9.768 -11.311 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.548 -9.298 -9.686 1.00 44.41 H new ATOM 0 HD3 ARG A 10 15.910 -11.009 -9.791 1.00 44.41 H new ATOM 0 HE ARG A 10 17.550 -9.882 -11.729 1.00 11.22 H new ATOM 0 HH11 ARG A 10 16.983 -9.353 -8.285 1.00 61.42 H new ATOM 0 HH12 ARG A 10 18.638 -8.816 -7.978 1.00 61.42 H new ATOM 0 HH21 ARG A 10 19.673 -9.190 -11.326 1.00 12.20 H new ATOM 0 HH22 ARG A 10 20.154 -8.724 -9.691 1.00 12.20 H new ATOM 144 N CYS A 11 14.352 -12.866 -9.097 1.00 65.31 N ATOM 145 CA CYS A 11 14.427 -12.723 -7.648 1.00 73.31 C ATOM 146 C CYS A 11 15.553 -13.577 -7.074 1.00 31.33 C ATOM 147 O CYS A 11 16.200 -14.336 -7.795 1.00 31.22 O ATOM 148 CB CYS A 11 13.095 -13.117 -7.007 1.00 34.22 C ATOM 149 SG CYS A 11 12.755 -14.907 -7.040 1.00 75.14 S ATOM 0 H CYS A 11 14.926 -13.619 -9.476 1.00 65.31 H new ATOM 0 HA CYS A 11 14.637 -11.678 -7.421 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.087 -12.775 -5.972 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.288 -12.595 -7.521 1.00 34.22 H new ATOM 154 N SER A 12 15.781 -13.448 -5.771 1.00 0.14 N ATOM 155 CA SER A 12 16.831 -14.206 -5.099 1.00 52.12 C ATOM 156 C SER A 12 16.288 -14.903 -3.856 1.00 40.24 C ATOM 157 O SER A 12 15.244 -14.538 -3.314 1.00 64.52 O ATOM 158 CB SER A 12 17.989 -13.282 -4.715 1.00 31.51 C ATOM 159 OG SER A 12 18.406 -13.516 -3.381 1.00 44.41 O ATOM 0 H SER A 12 15.253 -12.826 -5.159 1.00 0.14 H new ATOM 0 HA SER A 12 17.195 -14.966 -5.790 1.00 52.12 H new ATOM 0 HB2 SER A 12 18.826 -13.441 -5.394 1.00 31.51 H new ATOM 0 HB3 SER A 12 17.681 -12.242 -4.826 1.00 31.51 H new ATOM 0 HG SER A 12 19.148 -12.915 -3.160 1.00 44.41 H new ATOM 165 N PRO A 13 17.012 -15.932 -3.392 1.00 24.32 N ATOM 166 CA PRO A 13 16.624 -16.702 -2.207 1.00 60.42 C ATOM 167 C PRO A 13 16.763 -15.897 -0.920 1.00 71.01 C ATOM 168 O PRO A 13 16.086 -16.169 0.072 1.00 74.03 O ATOM 169 CB PRO A 13 17.605 -17.878 -2.211 1.00 4.45 C ATOM 170 CG PRO A 13 18.796 -17.375 -2.951 1.00 53.31 C ATOM 171 CD PRO A 13 18.267 -16.422 -3.988 1.00 1.04 C ATOM 0 HA PRO A 13 15.577 -17.002 -2.242 1.00 60.42 H new ATOM 0 HB2 PRO A 13 17.867 -18.178 -1.197 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.174 -18.751 -2.701 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.490 -16.873 -2.278 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.341 -18.196 -3.417 1.00 53.31 H new ATOM 0 HD2 PRO A 13 18.966 -15.608 -4.179 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.091 -16.922 -4.941 1.00 1.04 H new ATOM 179 N LYS A 14 17.645 -14.903 -0.941 1.00 72.01 N ATOM 180 CA LYS A 14 17.872 -14.055 0.223 1.00 72.32 C ATOM 181 C LYS A 14 16.852 -12.923 0.278 1.00 63.30 C ATOM 182 O LYS A 14 16.395 -12.540 1.354 1.00 12.54 O ATOM 183 CB LYS A 14 19.289 -13.480 0.191 1.00 14.54 C ATOM 184 CG LYS A 14 20.372 -14.535 0.061 1.00 61.00 C ATOM 185 CD LYS A 14 20.286 -15.564 1.176 1.00 45.10 C ATOM 186 CE LYS A 14 20.483 -14.922 2.541 1.00 32.43 C ATOM 187 NZ LYS A 14 21.835 -14.317 2.681 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.215 -14.665 -1.753 1.00 72.01 H new ATOM 0 HA LYS A 14 17.756 -14.668 1.117 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.370 -12.784 -0.644 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.460 -12.907 1.102 1.00 14.54 H new ATOM 0 HG2 LYS A 14 20.281 -15.034 -0.904 1.00 61.00 H new ATOM 0 HG3 LYS A 14 21.351 -14.057 0.081 1.00 61.00 H new ATOM 0 HD2 LYS A 14 19.316 -16.059 1.142 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.042 -16.334 1.022 1.00 45.10 H new ATOM 0 HE2 LYS A 14 19.724 -14.154 2.694 1.00 32.43 H new ATOM 0 HE3 LYS A 14 20.339 -15.672 3.319 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 21.998 -14.058 3.675 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 22.556 -15.004 2.380 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 21.898 -13.466 2.086 1.00 64.13 H new ATOM 201 N ASN A 15 16.500 -12.392 -0.888 1.00 73.33 N ATOM 202 CA ASN A 15 15.533 -11.304 -0.972 1.00 14.32 C ATOM 203 C ASN A 15 14.430 -11.631 -1.974 1.00 31.45 C ATOM 204 O ASN A 15 14.370 -11.051 -3.058 1.00 73.52 O ATOM 205 CB ASN A 15 16.231 -10.003 -1.373 1.00 20.35 C ATOM 206 CG ASN A 15 16.910 -9.326 -0.197 1.00 54.24 C ATOM 207 OD1 ASN A 15 16.288 -9.083 0.837 1.00 4.04 O ATOM 208 ND2 ASN A 15 18.193 -9.017 -0.352 1.00 75.12 N ATOM 0 H ASN A 15 16.870 -12.698 -1.788 1.00 73.33 H new ATOM 0 HA ASN A 15 15.080 -11.178 0.012 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.971 -10.214 -2.145 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.501 -9.321 -1.809 1.00 20.35 H new ATOM 0 HD21 ASN A 15 18.702 -8.559 0.404 1.00 75.12 H new ATOM 0 HD22 ASN A 15 18.669 -9.237 -1.227 1.00 75.12 H new ATOM 215 N ASP A 16 13.558 -12.563 -1.603 1.00 24.31 N ATOM 216 CA ASP A 16 12.456 -12.967 -2.468 1.00 0.44 C ATOM 217 C ASP A 16 11.179 -12.215 -2.107 1.00 51.11 C ATOM 218 O ASP A 16 10.637 -12.378 -1.014 1.00 12.13 O ATOM 219 CB ASP A 16 12.223 -14.475 -2.362 1.00 11.43 C ATOM 220 CG ASP A 16 10.922 -14.906 -3.011 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.124 -15.594 -2.340 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.703 -14.558 -4.190 1.00 42.24 O1- ATOM 0 H ASP A 16 13.593 -13.053 -0.709 1.00 24.31 H new ATOM 0 HA ASP A 16 12.723 -12.720 -3.496 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.053 -15.002 -2.833 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.216 -14.766 -1.312 1.00 11.43 H new ATOM 227 N LYS A 17 10.702 -11.390 -3.034 1.00 23.35 N ATOM 228 CA LYS A 17 9.488 -10.613 -2.814 1.00 42.15 C ATOM 229 C LYS A 17 8.471 -10.869 -3.922 1.00 51.55 C ATOM 230 O LYS A 17 8.041 -9.942 -4.611 1.00 62.31 O ATOM 231 CB LYS A 17 9.819 -9.120 -2.747 1.00 23.24 C ATOM 232 CG LYS A 17 10.576 -8.722 -1.490 1.00 75.45 C ATOM 233 CD LYS A 17 12.078 -8.734 -1.718 1.00 63.25 C ATOM 234 CE LYS A 17 12.546 -7.468 -2.420 1.00 34.24 C ATOM 235 NZ LYS A 17 13.802 -7.692 -3.188 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.138 -11.243 -3.944 1.00 23.35 H new ATOM 0 HA LYS A 17 9.053 -10.926 -1.865 1.00 42.15 H new ATOM 0 HB2 LYS A 17 10.412 -8.848 -3.620 1.00 23.24 H new ATOM 0 HB3 LYS A 17 8.893 -8.548 -2.800 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.263 -7.727 -1.175 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.324 -9.407 -0.680 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.591 -8.832 -0.761 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.349 -9.604 -2.316 1.00 63.25 H new ATOM 0 HE2 LYS A 17 11.765 -7.117 -3.095 1.00 34.24 H new ATOM 0 HE3 LYS A 17 12.707 -6.682 -1.682 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.826 -7.054 -4.009 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 14.621 -7.501 -2.577 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 13.837 -8.678 -3.516 1.00 14.50 H new ATOM 249 N CYS A 18 8.089 -12.131 -4.090 1.00 5.25 N ATOM 250 CA CYS A 18 7.122 -12.508 -5.112 1.00 75.04 C ATOM 251 C CYS A 18 5.804 -12.947 -4.480 1.00 70.24 C ATOM 252 O CYS A 18 5.769 -13.377 -3.327 1.00 33.01 O ATOM 253 CB CYS A 18 7.682 -13.635 -5.983 1.00 20.31 C ATOM 254 SG CYS A 18 8.702 -13.060 -7.378 1.00 55.44 S ATOM 0 H CYS A 18 8.436 -12.910 -3.530 1.00 5.25 H new ATOM 0 HA CYS A 18 6.932 -11.635 -5.736 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.280 -14.299 -5.359 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.852 -14.225 -6.372 1.00 20.31 H new ATOM 259 N CYS A 19 4.722 -12.835 -5.242 1.00 73.24 N ATOM 260 CA CYS A 19 3.401 -13.219 -4.759 1.00 63.43 C ATOM 261 C CYS A 19 3.420 -14.639 -4.199 1.00 52.23 C ATOM 262 O CYS A 19 4.311 -15.436 -4.490 1.00 22.54 O ATOM 263 CB CYS A 19 2.372 -13.117 -5.886 1.00 61.42 C ATOM 264 SG CYS A 19 1.571 -11.486 -6.016 1.00 33.31 S ATOM 0 H CYS A 19 4.734 -12.481 -6.198 1.00 73.24 H new ATOM 0 HA CYS A 19 3.121 -12.534 -3.959 1.00 63.43 H new ATOM 0 HB2 CYS A 19 2.862 -13.346 -6.833 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.605 -13.876 -5.733 1.00 61.42 H new ATOM 0 HG CYS A 19 0.720 -11.498 -6.998 1.00 33.31 H new ATOM 269 N PRO A 20 2.411 -14.963 -3.376 1.00 55.32 N ATOM 270 CA PRO A 20 2.286 -16.287 -2.759 1.00 64.03 C ATOM 271 C PRO A 20 1.937 -17.370 -3.774 1.00 53.22 C ATOM 272 O PRO A 20 1.765 -17.090 -4.960 1.00 4.23 O ATOM 273 CB PRO A 20 1.145 -16.105 -1.757 1.00 1.15 C ATOM 274 CG PRO A 20 0.337 -14.979 -2.302 1.00 72.13 C ATOM 275 CD PRO A 20 1.313 -14.063 -2.986 1.00 53.44 C ATOM 0 HA PRO A 20 3.221 -16.615 -2.305 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.549 -17.013 -1.667 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.525 -15.874 -0.762 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.415 -15.342 -3.003 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.194 -14.458 -1.505 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.867 -13.575 -3.852 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.659 -13.274 -2.319 1.00 53.44 H new ATOM 283 N ASN A 21 1.831 -18.607 -3.301 1.00 0.34 N ATOM 284 CA ASN A 21 1.502 -19.732 -4.168 1.00 31.11 C ATOM 285 C ASN A 21 2.586 -19.943 -5.220 1.00 11.01 C ATOM 286 O ASN A 21 2.320 -20.463 -6.304 1.00 61.11 O ATOM 287 CB ASN A 21 0.152 -19.499 -4.849 1.00 21.30 C ATOM 288 CG ASN A 21 -0.430 -20.773 -5.432 1.00 21.31 C ATOM 289 OD1 ASN A 21 -0.625 -20.882 -6.642 1.00 30.42 O ATOM 290 ND2 ASN A 21 -0.710 -21.743 -4.569 1.00 70.15 N ATOM 0 H ASN A 21 1.968 -18.856 -2.321 1.00 0.34 H new ATOM 0 HA ASN A 21 1.440 -20.629 -3.551 1.00 31.11 H new ATOM 0 HB2 ASN A 21 -0.549 -19.080 -4.127 1.00 21.30 H new ATOM 0 HB3 ASN A 21 0.271 -18.761 -5.642 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -1.104 -22.623 -4.901 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -0.531 -21.608 -3.574 1.00 70.15 H new ATOM 297 N TYR A 22 3.807 -19.537 -4.893 1.00 51.04 N ATOM 298 CA TYR A 22 4.931 -19.681 -5.811 1.00 1.12 C ATOM 299 C TYR A 22 6.171 -20.188 -5.078 1.00 52.41 C ATOM 300 O TYR A 22 6.144 -20.410 -3.868 1.00 62.51 O ATOM 301 CB TYR A 22 5.237 -18.344 -6.488 1.00 61.10 C ATOM 302 CG TYR A 22 4.243 -17.969 -7.564 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.846 -18.892 -8.523 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.700 -16.691 -7.620 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.939 -18.554 -9.508 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.790 -16.344 -8.601 1.00 21.41 C ATOM 307 CZ TYR A 22 2.414 -17.279 -9.543 1.00 34.11 C ATOM 308 OH TYR A 22 1.509 -16.938 -10.521 1.00 55.13 O ATOM 0 H TYR A 22 4.044 -19.106 -4.000 1.00 51.04 H new ATOM 0 HA TYR A 22 4.656 -20.412 -6.571 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.255 -17.559 -5.732 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.234 -18.388 -6.926 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.254 -19.892 -8.498 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.994 -15.957 -6.885 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.642 -19.284 -10.247 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.376 -15.347 -8.630 1.00 21.41 H new ATOM 0 HH TYR A 22 1.236 -16.004 -10.403 1.00 55.13 H new ATOM 318 N LYS A 23 7.257 -20.368 -5.822 1.00 54.25 N ATOM 319 CA LYS A 23 8.507 -20.847 -5.247 1.00 45.31 C ATOM 320 C LYS A 23 9.706 -20.253 -5.982 1.00 22.33 C ATOM 321 O LYS A 23 9.994 -20.623 -7.120 1.00 40.30 O ATOM 322 CB LYS A 23 8.567 -22.375 -5.304 1.00 73.10 C ATOM 323 CG LYS A 23 9.389 -22.993 -4.186 1.00 15.21 C ATOM 324 CD LYS A 23 8.584 -23.113 -2.903 1.00 24.44 C ATOM 325 CE LYS A 23 9.464 -23.509 -1.728 1.00 3.21 C ATOM 326 NZ LYS A 23 9.802 -24.960 -1.751 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.296 -20.189 -6.825 1.00 54.25 H new ATOM 0 HA LYS A 23 8.545 -20.527 -4.206 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.553 -22.772 -5.260 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.987 -22.678 -6.263 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.737 -23.980 -4.492 1.00 15.21 H new ATOM 0 HG3 LYS A 23 10.275 -22.384 -4.005 1.00 15.21 H new ATOM 0 HD2 LYS A 23 8.095 -22.163 -2.689 1.00 24.44 H new ATOM 0 HD3 LYS A 23 7.796 -23.854 -3.035 1.00 24.44 H new ATOM 0 HE2 LYS A 23 10.382 -22.922 -1.748 1.00 3.21 H new ATOM 0 HE3 LYS A 23 8.953 -23.270 -0.795 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 10.403 -25.189 -0.934 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 8.927 -25.521 -1.706 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 10.312 -25.184 -2.629 1.00 45.31 H new ATOM 340 N CYS A 24 10.402 -19.333 -5.321 1.00 62.15 N ATOM 341 CA CYS A 24 11.570 -18.690 -5.910 1.00 54.24 C ATOM 342 C CYS A 24 12.642 -19.719 -6.258 1.00 11.13 C ATOM 343 O CYS A 24 13.286 -20.282 -5.372 1.00 75.22 O ATOM 344 CB CYS A 24 12.142 -17.646 -4.949 1.00 41.15 C ATOM 345 SG CYS A 24 13.164 -16.372 -5.757 1.00 25.54 S ATOM 0 H CYS A 24 10.177 -19.017 -4.378 1.00 62.15 H new ATOM 0 HA CYS A 24 11.256 -18.195 -6.829 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.319 -17.159 -4.427 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.743 -18.153 -4.194 1.00 41.15 H new ATOM 350 N SER A 25 12.827 -19.958 -7.552 1.00 32.52 N ATOM 351 CA SER A 25 13.818 -20.923 -8.016 1.00 1.12 C ATOM 352 C SER A 25 15.213 -20.304 -8.030 1.00 34.44 C ATOM 353 O SER A 25 15.490 -19.388 -8.803 1.00 4.33 O ATOM 354 CB SER A 25 13.456 -21.424 -9.416 1.00 12.42 C ATOM 355 OG SER A 25 14.452 -22.297 -9.918 1.00 23.12 O ATOM 0 H SER A 25 12.305 -19.498 -8.297 1.00 32.52 H new ATOM 0 HA SER A 25 13.820 -21.766 -7.325 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.497 -21.941 -9.384 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.338 -20.576 -10.090 1.00 12.42 H new ATOM 0 HG SER A 25 14.197 -22.604 -10.813 1.00 23.12 H new ATOM 361 N SER A 26 16.087 -20.813 -7.167 1.00 52.34 N ATOM 362 CA SER A 26 17.452 -20.309 -7.076 1.00 21.21 C ATOM 363 C SER A 26 18.257 -20.693 -8.314 1.00 34.35 C ATOM 364 O SER A 26 19.307 -20.114 -8.591 1.00 13.44 O ATOM 365 CB SER A 26 18.137 -20.853 -5.820 1.00 74.32 C ATOM 366 OG SER A 26 17.233 -20.906 -4.729 1.00 45.15 O ATOM 0 H SER A 26 15.874 -21.573 -6.521 1.00 52.34 H new ATOM 0 HA SER A 26 17.408 -19.222 -7.015 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.531 -21.850 -6.019 1.00 74.32 H new ATOM 0 HB3 SER A 26 18.987 -20.221 -5.562 1.00 74.32 H new ATOM 0 HG SER A 26 17.694 -21.258 -3.939 1.00 45.15 H new ATOM 372 N LYS A 27 17.756 -21.675 -9.056 1.00 3.33 N ATOM 373 CA LYS A 27 18.425 -22.138 -10.266 1.00 11.51 C ATOM 374 C LYS A 27 18.489 -21.028 -11.311 1.00 70.43 C ATOM 375 O LYS A 27 19.571 -20.633 -11.745 1.00 4.43 O ATOM 376 CB LYS A 27 17.698 -23.354 -10.842 1.00 73.31 C ATOM 377 CG LYS A 27 18.232 -24.681 -10.332 1.00 63.31 C ATOM 378 CD LYS A 27 17.698 -25.002 -8.946 1.00 11.12 C ATOM 379 CE LYS A 27 18.619 -24.472 -7.857 1.00 54.41 C ATOM 380 NZ LYS A 27 19.637 -25.481 -7.453 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.888 -22.166 -8.840 1.00 3.33 H new ATOM 0 HA LYS A 27 19.443 -22.423 -10.002 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.638 -23.281 -10.599 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.778 -23.333 -11.929 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.953 -25.476 -11.023 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.321 -24.650 -10.305 1.00 63.31 H new ATOM 0 HD2 LYS A 27 16.705 -24.567 -8.828 1.00 11.12 H new ATOM 0 HD3 LYS A 27 17.589 -26.081 -8.838 1.00 11.12 H new ATOM 0 HE2 LYS A 27 19.121 -23.572 -8.212 1.00 54.41 H new ATOM 0 HE3 LYS A 27 18.027 -24.185 -6.988 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 20.245 -25.082 -6.709 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 19.159 -26.331 -7.091 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 20.219 -25.736 -8.276 1.00 44.32 H new ATOM 394 N ASP A 28 17.324 -20.530 -11.709 1.00 70.12 N ATOM 395 CA ASP A 28 17.248 -19.464 -12.702 1.00 12.34 C ATOM 396 C ASP A 28 16.928 -18.127 -12.040 1.00 30.23 C ATOM 397 O ASP A 28 16.640 -17.139 -12.717 1.00 2.20 O ATOM 398 CB ASP A 28 16.187 -19.792 -13.754 1.00 23.31 C ATOM 399 CG ASP A 28 16.796 -20.161 -15.092 1.00 63.22 C ATOM 400 OD1 ASP A 28 17.183 -19.241 -15.842 1.00 23.13 O ATOM 401 OD2 ASP A 28 16.884 -21.371 -15.391 1.00 74.32 O1- ATOM 0 H ASP A 28 16.419 -20.847 -11.360 1.00 70.12 H new ATOM 0 HA ASP A 28 18.220 -19.385 -13.189 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.570 -20.617 -13.399 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.528 -18.933 -13.882 1.00 23.31 H new ATOM 406 N LEU A 29 16.978 -18.103 -10.712 1.00 12.24 N ATOM 407 CA LEU A 29 16.693 -16.888 -9.957 1.00 14.53 C ATOM 408 C LEU A 29 15.361 -16.280 -10.387 1.00 31.13 C ATOM 409 O LEU A 29 15.234 -15.062 -10.508 1.00 63.14 O ATOM 410 CB LEU A 29 17.817 -15.869 -10.149 1.00 14.51 C ATOM 411 CG LEU A 29 19.224 -16.345 -9.785 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.272 -15.430 -10.398 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.389 -16.410 -8.273 1.00 71.40 C ATOM 0 H LEU A 29 17.213 -18.911 -10.136 1.00 12.24 H new ATOM 0 HA LEU A 29 16.627 -17.152 -8.902 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.820 -15.554 -11.192 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.587 -14.987 -9.551 1.00 14.51 H new ATOM 0 HG LEU A 29 19.365 -17.347 -10.190 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.267 -15.784 -10.128 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.168 -15.433 -11.483 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.134 -14.416 -10.023 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.396 -16.751 -8.031 1.00 71.40 H new ATOM 0 HD22 LEU A 29 19.229 -15.420 -7.847 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.661 -17.106 -7.857 1.00 71.40 H new ATOM 425 N TRP A 30 14.372 -17.136 -10.612 1.00 32.21 N ATOM 426 CA TRP A 30 13.048 -16.684 -11.026 1.00 53.11 C ATOM 427 C TRP A 30 11.958 -17.385 -10.225 1.00 14.33 C ATOM 428 O TRP A 30 12.129 -18.522 -9.785 1.00 3.31 O ATOM 429 CB TRP A 30 12.843 -16.939 -12.520 1.00 44.30 C ATOM 430 CG TRP A 30 12.548 -18.372 -12.844 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.281 -19.463 -12.471 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.444 -18.869 -13.606 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.698 -20.609 -12.958 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.569 -20.271 -13.656 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.360 -18.266 -14.250 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.651 -21.076 -14.324 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.450 -19.067 -14.914 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.600 -20.460 -14.947 1.00 2.33 C ATOM 0 H TRP A 30 14.461 -18.147 -10.515 1.00 32.21 H new ATOM 0 HA TRP A 30 12.982 -15.613 -10.835 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.023 -16.317 -12.878 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.737 -16.629 -13.060 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.185 -19.430 -11.881 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.049 -21.557 -12.822 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.236 -17.193 -14.229 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.764 -22.150 -14.350 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.609 -18.612 -15.416 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.872 -21.059 -15.474 1.00 2.33 H new ATOM 449 N CYS A 31 10.834 -16.700 -10.036 1.00 52.24 N ATOM 450 CA CYS A 31 9.715 -17.257 -9.287 1.00 15.54 C ATOM 451 C CYS A 31 9.054 -18.395 -10.060 1.00 65.10 C ATOM 452 O CYS A 31 8.415 -18.173 -11.088 1.00 65.15 O ATOM 453 CB CYS A 31 8.684 -16.167 -8.984 1.00 31.53 C ATOM 454 SG CYS A 31 9.401 -14.631 -8.318 1.00 20.04 S ATOM 0 H CYS A 31 10.675 -15.757 -10.392 1.00 52.24 H new ATOM 0 HA CYS A 31 10.101 -17.655 -8.349 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.138 -15.934 -9.898 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.959 -16.556 -8.270 1.00 31.53 H new ATOM 459 N LYS A 32 9.215 -19.614 -9.558 1.00 72.54 N ATOM 460 CA LYS A 32 8.635 -20.789 -10.199 1.00 32.34 C ATOM 461 C LYS A 32 7.234 -21.065 -9.663 1.00 33.23 C ATOM 462 O LYS A 32 6.749 -20.363 -8.774 1.00 31.12 O ATOM 463 CB LYS A 32 9.528 -22.011 -9.975 1.00 55.02 C ATOM 464 CG LYS A 32 10.562 -22.217 -11.068 1.00 75.53 C ATOM 465 CD LYS A 32 11.234 -23.575 -10.950 1.00 62.23 C ATOM 466 CE LYS A 32 10.374 -24.678 -11.549 1.00 11.23 C ATOM 467 NZ LYS A 32 11.051 -26.002 -11.489 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.743 -19.815 -8.709 1.00 72.54 H new ATOM 0 HA LYS A 32 8.563 -20.590 -11.268 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.039 -21.907 -9.018 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.902 -22.901 -9.906 1.00 55.02 H new ATOM 0 HG2 LYS A 32 10.084 -22.130 -12.044 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.315 -21.431 -11.011 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.199 -23.550 -11.456 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.430 -23.795 -9.901 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.426 -24.730 -11.014 1.00 11.23 H new ATOM 0 HE3 LYS A 32 10.142 -24.435 -12.586 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.433 -26.727 -11.907 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 11.944 -25.960 -12.021 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.250 -26.246 -10.498 1.00 60.44 H new ATOM 481 N TYR A 33 6.588 -22.091 -10.206 1.00 42.53 N ATOM 482 CA TYR A 33 5.243 -22.459 -9.783 1.00 13.01 C ATOM 483 C TYR A 33 5.286 -23.375 -8.564 1.00 25.31 C ATOM 484 O TYR A 33 6.140 -24.256 -8.464 1.00 63.32 O ATOM 485 CB TYR A 33 4.496 -23.147 -10.926 1.00 71.53 C ATOM 486 CG TYR A 33 5.229 -24.341 -11.496 1.00 65.34 C ATOM 487 CD1 TYR A 33 5.145 -25.588 -10.889 1.00 51.22 C ATOM 488 CD2 TYR A 33 6.008 -24.221 -12.641 1.00 3.42 C ATOM 489 CE1 TYR A 33 5.814 -26.681 -11.405 1.00 54.04 C ATOM 490 CE2 TYR A 33 6.679 -25.308 -13.165 1.00 30.42 C ATOM 491 CZ TYR A 33 6.578 -26.536 -12.544 1.00 65.33 C ATOM 492 OH TYR A 33 7.248 -27.622 -13.062 1.00 74.12 O ATOM 0 H TYR A 33 6.975 -22.683 -10.941 1.00 42.53 H new ATOM 0 HA TYR A 33 4.714 -21.546 -9.510 1.00 13.01 H new ATOM 0 HB2 TYR A 33 3.518 -23.469 -10.568 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.322 -22.424 -11.723 1.00 71.53 H new ATOM 0 HD1 TYR A 33 4.546 -25.705 -9.998 1.00 51.22 H new ATOM 0 HD2 TYR A 33 6.090 -23.261 -13.129 1.00 3.42 H new ATOM 0 HE1 TYR A 33 5.739 -27.643 -10.920 1.00 54.04 H new ATOM 0 HE2 TYR A 33 7.279 -25.198 -14.056 1.00 30.42 H new ATOM 0 HH TYR A 33 7.739 -27.351 -13.866 1.00 74.12 H new