USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 298 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 10 THR OG1 : rot 180:sc= -1.43! USER MOD Single : A 15 ASN : amide:sc= -0.0189 X(o=-0.019,f=-0.11) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0.602 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00145 USER MOD Single : A 34 ASN : amide:sc= -0.884 X(o=-0.88,f=-0.92) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot -112:sc= -2.85! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N ILE A 8 -7.345 -5.322 4.585 1.00 2.69 N ATOM 122 CA ILE A 8 -6.097 -5.014 3.913 1.00 2.58 C ATOM 123 C ILE A 8 -5.391 -6.270 3.418 1.00 2.13 C ATOM 124 O ILE A 8 -5.068 -7.168 4.195 1.00 2.28 O ATOM 125 CB ILE A 8 -5.156 -4.209 4.837 1.00 3.30 C ATOM 126 CG1 ILE A 8 -5.808 -2.879 5.228 1.00 3.82 C ATOM 127 CG2 ILE A 8 -3.810 -3.965 4.163 1.00 3.86 C ATOM 128 CD1 ILE A 8 -4.949 -2.015 6.127 1.00 4.18 C ATOM 0 HA ILE A 8 -6.347 -4.405 3.044 1.00 2.58 H new ATOM 0 HB ILE A 8 -4.981 -4.793 5.741 1.00 3.30 H new ATOM 0 HG12 ILE A 8 -6.044 -2.321 4.322 1.00 3.82 H new ATOM 0 HG13 ILE A 8 -6.753 -3.083 5.732 1.00 3.82 H new ATOM 0 HG21 ILE A 8 -3.165 -3.397 4.833 1.00 3.86 H new ATOM 0 HG22 ILE A 8 -3.340 -4.921 3.932 1.00 3.86 H new ATOM 0 HG23 ILE A 8 -3.961 -3.403 3.241 1.00 3.86 H new ATOM 0 HD11 ILE A 8 -5.480 -1.092 6.359 1.00 4.18 H new ATOM 0 HD12 ILE A 8 -4.734 -2.552 7.051 1.00 4.18 H new ATOM 0 HD13 ILE A 8 -4.014 -1.778 5.619 1.00 4.18 H new ATOM 140 N ASP A 9 -5.183 -6.322 2.109 1.00 2.04 N ATOM 141 CA ASP A 9 -4.424 -7.395 1.478 1.00 1.78 C ATOM 142 C ASP A 9 -2.939 -7.119 1.612 1.00 1.48 C ATOM 143 O ASP A 9 -2.538 -6.018 1.971 1.00 1.71 O ATOM 144 CB ASP A 9 -4.772 -7.524 -0.010 1.00 2.14 C ATOM 145 CG ASP A 9 -6.176 -8.032 -0.259 1.00 2.77 C ATOM 146 OD1 ASP A 9 -7.015 -7.254 -0.759 1.00 3.25 O ATOM 147 OD2 ASP A 9 -6.447 -9.213 0.031 1.00 3.14 O ATOM 0 H ASP A 9 -5.535 -5.623 1.455 1.00 2.04 H new ATOM 0 HA ASP A 9 -4.683 -8.327 1.980 1.00 1.78 H new ATOM 0 HB2 ASP A 9 -4.656 -6.551 -0.488 1.00 2.14 H new ATOM 0 HB3 ASP A 9 -4.060 -8.199 -0.484 1.00 2.14 H new ATOM 152 N THR A 10 -2.131 -8.125 1.345 1.00 1.31 N ATOM 153 CA THR A 10 -0.687 -7.964 1.310 1.00 1.13 C ATOM 154 C THR A 10 -0.270 -7.493 -0.075 1.00 0.97 C ATOM 155 O THR A 10 -1.130 -7.110 -0.879 1.00 1.16 O ATOM 156 CB THR A 10 0.040 -9.272 1.663 1.00 1.34 C ATOM 157 OG1 THR A 10 -0.440 -10.339 0.834 1.00 1.57 O ATOM 158 CG2 THR A 10 -0.162 -9.618 3.130 1.00 1.72 C ATOM 0 H THR A 10 -2.452 -9.073 1.147 1.00 1.31 H new ATOM 0 HA THR A 10 -0.406 -7.222 2.058 1.00 1.13 H new ATOM 0 HB THR A 10 1.107 -9.135 1.485 1.00 1.34 H new ATOM 0 HG1 THR A 10 0.029 -11.168 1.064 1.00 1.57 H new ATOM 0 HG21 THR A 10 0.360 -10.547 3.360 1.00 1.72 H new ATOM 0 HG22 THR A 10 0.235 -8.815 3.751 1.00 1.72 H new ATOM 0 HG23 THR A 10 -1.226 -9.740 3.332 1.00 1.72 H new ATOM 166 N CYS A 11 1.034 -7.461 -0.352 1.00 0.87 N ATOM 167 CA CYS A 11 1.524 -7.302 -1.731 1.00 0.81 C ATOM 168 C CYS A 11 0.845 -8.325 -2.676 1.00 0.91 C ATOM 169 O CYS A 11 1.124 -8.366 -3.872 1.00 1.04 O ATOM 170 CB CYS A 11 3.045 -7.478 -1.798 1.00 0.89 C ATOM 171 SG CYS A 11 4.008 -6.399 -0.684 1.00 1.00 S ATOM 0 H CYS A 11 1.769 -7.542 0.351 1.00 0.87 H new ATOM 0 HA CYS A 11 1.271 -6.292 -2.055 1.00 0.81 H new ATOM 0 HB2 CYS A 11 3.284 -8.516 -1.567 1.00 0.89 H new ATOM 0 HB3 CYS A 11 3.370 -7.296 -2.822 1.00 0.89 H new ATOM 176 N ARG A 12 -0.015 -9.169 -2.092 1.00 1.00 N ATOM 177 CA ARG A 12 -1.009 -9.975 -2.800 1.00 1.18 C ATOM 178 C ARG A 12 -1.521 -9.242 -4.037 1.00 1.18 C ATOM 179 O ARG A 12 -1.660 -9.824 -5.114 1.00 1.33 O ATOM 180 CB ARG A 12 -2.183 -10.180 -1.841 1.00 1.40 C ATOM 181 CG ARG A 12 -2.999 -11.424 -2.093 1.00 1.59 C ATOM 182 CD ARG A 12 -4.442 -11.222 -1.678 1.00 2.13 C ATOM 183 NE ARG A 12 -5.280 -12.379 -1.998 1.00 2.71 N ATOM 184 CZ ARG A 12 -6.587 -12.460 -1.731 1.00 3.42 C ATOM 185 NH1 ARG A 12 -7.213 -11.477 -1.095 1.00 3.70 N ATOM 186 NH2 ARG A 12 -7.271 -13.536 -2.092 1.00 4.23 N ATOM 0 H ARG A 12 -0.036 -9.312 -1.082 1.00 1.00 H new ATOM 0 HA ARG A 12 -0.564 -10.918 -3.116 1.00 1.18 H new ATOM 0 HB2 ARG A 12 -1.799 -10.215 -0.822 1.00 1.40 H new ATOM 0 HB3 ARG A 12 -2.840 -9.313 -1.904 1.00 1.40 H new ATOM 0 HG2 ARG A 12 -2.954 -11.684 -3.151 1.00 1.59 H new ATOM 0 HG3 ARG A 12 -2.572 -12.261 -1.541 1.00 1.59 H new ATOM 0 HD2 ARG A 12 -4.486 -11.030 -0.606 1.00 2.13 H new ATOM 0 HD3 ARG A 12 -4.841 -10.339 -2.177 1.00 2.13 H new ATOM 0 HE ARG A 12 -4.837 -13.176 -2.455 1.00 2.71 H new ATOM 0 HH11 ARG A 12 -6.696 -10.647 -0.804 1.00 3.70 H new ATOM 0 HH12 ARG A 12 -8.211 -11.552 -0.897 1.00 3.70 H new ATOM 0 HH21 ARG A 12 -6.800 -14.302 -2.573 1.00 4.23 H new ATOM 0 HH22 ARG A 12 -8.269 -13.598 -1.888 1.00 4.23 H new ATOM 200 N LEU A 13 -1.782 -7.956 -3.862 1.00 1.16 N ATOM 201 CA LEU A 13 -2.158 -7.077 -4.948 1.00 1.26 C ATOM 202 C LEU A 13 -1.067 -6.034 -5.129 1.00 1.15 C ATOM 203 O LEU A 13 -0.864 -5.187 -4.258 1.00 1.77 O ATOM 204 CB LEU A 13 -3.494 -6.387 -4.650 1.00 1.81 C ATOM 205 CG LEU A 13 -4.749 -7.257 -4.794 1.00 2.19 C ATOM 206 CD1 LEU A 13 -4.784 -8.360 -3.747 1.00 2.66 C ATOM 207 CD2 LEU A 13 -5.996 -6.395 -4.697 1.00 2.43 C ATOM 0 H LEU A 13 -1.737 -7.494 -2.954 1.00 1.16 H new ATOM 0 HA LEU A 13 -2.275 -7.661 -5.861 1.00 1.26 H new ATOM 0 HB2 LEU A 13 -3.460 -5.999 -3.632 1.00 1.81 H new ATOM 0 HB3 LEU A 13 -3.593 -5.529 -5.315 1.00 1.81 H new ATOM 0 HG LEU A 13 -4.719 -7.732 -5.775 1.00 2.19 H new ATOM 0 HD11 LEU A 13 -5.686 -8.957 -3.878 1.00 2.66 H new ATOM 0 HD12 LEU A 13 -3.907 -8.997 -3.861 1.00 2.66 H new ATOM 0 HD13 LEU A 13 -4.784 -7.917 -2.751 1.00 2.66 H new ATOM 0 HD21 LEU A 13 -6.881 -7.023 -4.801 1.00 2.43 H new ATOM 0 HD22 LEU A 13 -6.018 -5.894 -3.729 1.00 2.43 H new ATOM 0 HD23 LEU A 13 -5.985 -5.649 -5.492 1.00 2.43 H new ATOM 219 N ARG A 14 -0.343 -6.102 -6.232 1.00 1.25 N ATOM 220 CA ARG A 14 0.780 -5.206 -6.434 1.00 1.71 C ATOM 221 C ARG A 14 0.601 -4.288 -7.616 1.00 1.56 C ATOM 222 O ARG A 14 -0.481 -4.211 -8.203 1.00 1.81 O ATOM 223 CB ARG A 14 2.082 -5.987 -6.552 1.00 2.95 C ATOM 224 CG ARG A 14 2.693 -6.317 -5.215 1.00 3.75 C ATOM 225 CD ARG A 14 3.350 -5.103 -4.609 1.00 4.17 C ATOM 226 NE ARG A 14 2.394 -4.086 -4.172 1.00 5.09 N ATOM 227 CZ ARG A 14 2.680 -2.790 -4.113 1.00 6.02 C ATOM 228 NH1 ARG A 14 3.917 -2.370 -4.342 1.00 6.22 N ATOM 229 NH2 ARG A 14 1.736 -1.918 -3.798 1.00 7.01 N ATOM 0 H ARG A 14 -0.510 -6.760 -6.993 1.00 1.25 H new ATOM 0 HA ARG A 14 0.826 -4.569 -5.551 1.00 1.71 H new ATOM 0 HB2 ARG A 14 1.897 -6.912 -7.099 1.00 2.95 H new ATOM 0 HB3 ARG A 14 2.795 -5.408 -7.138 1.00 2.95 H new ATOM 0 HG2 ARG A 14 1.923 -6.693 -4.542 1.00 3.75 H new ATOM 0 HG3 ARG A 14 3.429 -7.113 -5.333 1.00 3.75 H new ATOM 0 HD2 ARG A 14 3.955 -5.413 -3.757 1.00 4.17 H new ATOM 0 HD3 ARG A 14 4.029 -4.663 -5.339 1.00 4.17 H new ATOM 0 HE ARG A 14 1.459 -4.388 -3.898 1.00 5.09 H new ATOM 0 HH11 ARG A 14 4.651 -3.043 -4.564 1.00 6.22 H new ATOM 0 HH12 ARG A 14 4.134 -1.374 -4.296 1.00 6.22 H new ATOM 0 HH21 ARG A 14 0.789 -2.241 -3.600 1.00 7.01 H new ATOM 0 HH22 ARG A 14 1.955 -0.923 -3.753 1.00 7.01 H new ATOM 243 N ASN A 15 1.684 -3.586 -7.938 1.00 1.99 N ATOM 244 CA ASN A 15 1.685 -2.536 -8.938 1.00 2.18 C ATOM 245 C ASN A 15 0.918 -1.330 -8.414 1.00 1.42 C ATOM 246 O ASN A 15 0.107 -0.732 -9.124 1.00 1.86 O ATOM 247 CB ASN A 15 1.096 -3.029 -10.261 1.00 3.04 C ATOM 248 CG ASN A 15 1.477 -2.153 -11.439 1.00 3.72 C ATOM 249 OD1 ASN A 15 0.743 -1.238 -11.817 1.00 4.04 O ATOM 250 ND2 ASN A 15 2.629 -2.426 -12.030 1.00 4.38 N ATOM 0 H ASN A 15 2.594 -3.736 -7.503 1.00 1.99 H new ATOM 0 HA ASN A 15 2.716 -2.241 -9.134 1.00 2.18 H new ATOM 0 HB2 ASN A 15 1.436 -4.048 -10.447 1.00 3.04 H new ATOM 0 HB3 ASN A 15 0.010 -3.066 -10.178 1.00 3.04 H new ATOM 0 HD21 ASN A 15 2.937 -1.870 -12.828 1.00 4.38 H new ATOM 0 HD22 ASN A 15 3.209 -3.192 -11.688 1.00 4.38 H new ATOM 257 N GLY A 16 1.148 -0.986 -7.145 1.00 0.94 N ATOM 258 CA GLY A 16 0.569 0.229 -6.629 1.00 1.11 C ATOM 259 C GLY A 16 1.605 1.322 -6.457 1.00 1.12 C ATOM 260 O GLY A 16 1.365 2.444 -6.878 1.00 1.70 O ATOM 0 H GLY A 16 1.713 -1.519 -6.484 1.00 0.94 H new ATOM 0 HA2 GLY A 16 -0.213 0.574 -7.305 1.00 1.11 H new ATOM 0 HA3 GLY A 16 0.094 0.025 -5.669 1.00 1.11 H new ATOM 264 N ILE A 17 2.709 1.002 -5.768 1.00 0.60 N ATOM 265 CA ILE A 17 4.003 1.693 -5.875 1.00 0.52 C ATOM 266 C ILE A 17 5.051 0.921 -5.051 1.00 0.41 C ATOM 267 O ILE A 17 4.700 0.255 -4.073 1.00 0.59 O ATOM 268 CB ILE A 17 3.971 3.202 -5.461 1.00 0.60 C ATOM 269 CG1 ILE A 17 3.623 4.079 -6.670 1.00 0.90 C ATOM 270 CG2 ILE A 17 5.306 3.652 -4.884 1.00 0.65 C ATOM 271 CD1 ILE A 17 3.725 5.565 -6.407 1.00 1.05 C ATOM 0 H ILE A 17 2.727 0.231 -5.100 1.00 0.60 H new ATOM 0 HA ILE A 17 4.270 1.701 -6.932 1.00 0.52 H new ATOM 0 HB ILE A 17 3.206 3.312 -4.692 1.00 0.60 H new ATOM 0 HG12 ILE A 17 4.287 3.821 -7.495 1.00 0.90 H new ATOM 0 HG13 ILE A 17 2.608 3.847 -6.993 1.00 0.90 H new ATOM 0 HG21 ILE A 17 5.247 4.705 -4.608 1.00 0.65 H new ATOM 0 HG22 ILE A 17 5.539 3.058 -4.001 1.00 0.65 H new ATOM 0 HG23 ILE A 17 6.089 3.516 -5.630 1.00 0.65 H new ATOM 0 HD11 ILE A 17 3.463 6.113 -7.312 1.00 1.05 H new ATOM 0 HD12 ILE A 17 3.041 5.840 -5.605 1.00 1.05 H new ATOM 0 HD13 ILE A 17 4.745 5.814 -6.115 1.00 1.05 H new ATOM 283 N CYS A 18 6.310 0.979 -5.444 1.00 0.42 N ATOM 284 CA CYS A 18 7.401 0.540 -4.580 1.00 0.38 C ATOM 285 C CYS A 18 8.215 1.751 -4.144 1.00 0.33 C ATOM 286 O CYS A 18 8.925 2.354 -4.952 1.00 0.39 O ATOM 287 CB CYS A 18 8.295 -0.469 -5.305 1.00 0.46 C ATOM 288 SG CYS A 18 9.877 -0.808 -4.464 1.00 1.28 S ATOM 0 H CYS A 18 6.607 1.326 -6.356 1.00 0.42 H new ATOM 0 HA CYS A 18 6.983 0.048 -3.702 1.00 0.38 H new ATOM 0 HB2 CYS A 18 7.749 -1.405 -5.418 1.00 0.46 H new ATOM 0 HB3 CYS A 18 8.502 -0.098 -6.309 1.00 0.46 H new ATOM 293 N PHE A 19 8.094 2.125 -2.876 1.00 0.29 N ATOM 294 CA PHE A 19 8.783 3.296 -2.370 1.00 0.28 C ATOM 295 C PHE A 19 10.107 2.922 -1.741 1.00 0.31 C ATOM 296 O PHE A 19 10.193 1.966 -0.973 1.00 0.45 O ATOM 297 CB PHE A 19 7.946 4.015 -1.310 1.00 0.32 C ATOM 298 CG PHE A 19 6.815 4.852 -1.827 1.00 0.38 C ATOM 299 CD1 PHE A 19 5.504 4.430 -1.678 1.00 0.45 C ATOM 300 CD2 PHE A 19 7.060 6.071 -2.433 1.00 0.55 C ATOM 301 CE1 PHE A 19 4.460 5.211 -2.129 1.00 0.55 C ATOM 302 CE2 PHE A 19 6.020 6.854 -2.889 1.00 0.67 C ATOM 303 CZ PHE A 19 4.718 6.425 -2.735 1.00 0.64 C ATOM 0 H PHE A 19 7.527 1.634 -2.185 1.00 0.29 H new ATOM 0 HA PHE A 19 8.948 3.953 -3.224 1.00 0.28 H new ATOM 0 HB2 PHE A 19 7.538 3.268 -0.629 1.00 0.32 H new ATOM 0 HB3 PHE A 19 8.607 4.654 -0.724 1.00 0.32 H new ATOM 0 HD1 PHE A 19 5.297 3.481 -1.205 1.00 0.45 H new ATOM 0 HD2 PHE A 19 8.077 6.414 -2.550 1.00 0.55 H new ATOM 0 HE1 PHE A 19 3.441 4.873 -2.008 1.00 0.55 H new ATOM 0 HE2 PHE A 19 6.225 7.801 -3.366 1.00 0.67 H new ATOM 0 HZ PHE A 19 3.902 7.038 -3.088 1.00 0.64 H new ATOM 313 N PRO A 20 11.168 3.646 -2.080 1.00 0.32 N ATOM 314 CA PRO A 20 12.335 3.694 -1.242 1.00 0.37 C ATOM 315 C PRO A 20 12.125 4.774 -0.189 1.00 0.38 C ATOM 316 O PRO A 20 12.363 5.963 -0.426 1.00 0.44 O ATOM 317 CB PRO A 20 13.458 4.039 -2.217 1.00 0.45 C ATOM 318 CG PRO A 20 12.798 4.771 -3.346 1.00 0.48 C ATOM 319 CD PRO A 20 11.323 4.440 -3.307 1.00 0.44 C ATOM 0 HA PRO A 20 12.554 2.773 -0.701 1.00 0.37 H new ATOM 0 HB2 PRO A 20 14.217 4.658 -1.738 1.00 0.45 H new ATOM 0 HB3 PRO A 20 13.959 3.139 -2.573 1.00 0.45 H new ATOM 0 HG2 PRO A 20 12.952 5.846 -3.247 1.00 0.48 H new ATOM 0 HG3 PRO A 20 13.232 4.473 -4.301 1.00 0.48 H new ATOM 0 HD2 PRO A 20 10.712 5.342 -3.278 1.00 0.44 H new ATOM 0 HD3 PRO A 20 11.017 3.876 -4.188 1.00 0.44 H new ATOM 327 N GLY A 21 11.668 4.346 0.974 1.00 0.41 N ATOM 328 CA GLY A 21 11.196 5.269 1.982 1.00 0.49 C ATOM 329 C GLY A 21 9.887 4.793 2.584 1.00 0.49 C ATOM 330 O GLY A 21 9.766 3.621 2.950 1.00 0.59 O ATOM 0 H GLY A 21 11.615 3.363 1.241 1.00 0.41 H new ATOM 0 HA2 GLY A 21 11.946 5.371 2.767 1.00 0.49 H new ATOM 0 HA3 GLY A 21 11.060 6.256 1.541 1.00 0.49 H new ATOM 334 N ILE A 22 8.894 5.674 2.655 1.00 0.49 N ATOM 335 CA ILE A 22 7.622 5.332 3.286 1.00 0.53 C ATOM 336 C ILE A 22 6.419 5.805 2.475 1.00 0.49 C ATOM 337 O ILE A 22 6.472 6.817 1.775 1.00 0.68 O ATOM 338 CB ILE A 22 7.507 5.937 4.703 1.00 0.76 C ATOM 339 CG1 ILE A 22 7.802 7.442 4.671 1.00 0.90 C ATOM 340 CG2 ILE A 22 8.434 5.216 5.667 1.00 0.92 C ATOM 341 CD1 ILE A 22 7.564 8.142 5.993 1.00 1.20 C ATOM 0 H ILE A 22 8.944 6.624 2.287 1.00 0.49 H new ATOM 0 HA ILE A 22 7.613 4.243 3.340 1.00 0.53 H new ATOM 0 HB ILE A 22 6.485 5.803 5.057 1.00 0.76 H new ATOM 0 HG12 ILE A 22 8.840 7.593 4.373 1.00 0.90 H new ATOM 0 HG13 ILE A 22 7.180 7.908 3.907 1.00 0.90 H new ATOM 0 HG21 ILE A 22 8.340 5.656 6.660 1.00 0.92 H new ATOM 0 HG22 ILE A 22 8.165 4.161 5.710 1.00 0.92 H new ATOM 0 HG23 ILE A 22 9.464 5.314 5.323 1.00 0.92 H new ATOM 0 HD11 ILE A 22 7.794 9.202 5.890 1.00 1.20 H new ATOM 0 HD12 ILE A 22 6.520 8.024 6.284 1.00 1.20 H new ATOM 0 HD13 ILE A 22 8.206 7.704 6.757 1.00 1.20 H new ATOM 353 N CYS A 23 5.342 5.042 2.573 1.00 0.44 N ATOM 354 CA CYS A 23 4.045 5.440 2.068 1.00 0.47 C ATOM 355 C CYS A 23 3.309 6.223 3.138 1.00 1.01 C ATOM 356 O CYS A 23 3.126 5.723 4.249 1.00 1.44 O ATOM 357 CB CYS A 23 3.239 4.195 1.724 1.00 0.44 C ATOM 358 SG CYS A 23 3.800 2.705 2.589 1.00 1.10 S ATOM 0 H CYS A 23 5.348 4.121 3.010 1.00 0.44 H new ATOM 0 HA CYS A 23 4.172 6.058 1.179 1.00 0.47 H new ATOM 0 HB2 CYS A 23 2.191 4.373 1.966 1.00 0.44 H new ATOM 0 HB3 CYS A 23 3.293 4.023 0.649 1.00 0.44 H new ATOM 363 N ARG A 24 2.897 7.440 2.835 1.00 1.34 N ATOM 364 CA ARG A 24 2.178 8.220 3.825 1.00 2.03 C ATOM 365 C ARG A 24 0.812 8.680 3.321 1.00 1.70 C ATOM 366 O ARG A 24 -0.147 8.647 4.091 1.00 2.52 O ATOM 367 CB ARG A 24 3.032 9.413 4.262 1.00 2.84 C ATOM 368 CG ARG A 24 3.619 10.207 3.104 1.00 2.78 C ATOM 369 CD ARG A 24 4.582 11.272 3.592 1.00 3.26 C ATOM 370 NE ARG A 24 3.949 12.192 4.532 1.00 3.72 N ATOM 371 CZ ARG A 24 4.599 12.823 5.505 1.00 4.36 C ATOM 372 NH1 ARG A 24 5.907 12.640 5.662 1.00 4.62 N ATOM 373 NH2 ARG A 24 3.942 13.632 6.323 1.00 5.09 N ATOM 0 H ARG A 24 3.042 7.900 1.936 1.00 1.34 H new ATOM 0 HA ARG A 24 1.990 7.577 4.685 1.00 2.03 H new ATOM 0 HB2 ARG A 24 2.423 10.078 4.874 1.00 2.84 H new ATOM 0 HB3 ARG A 24 3.845 9.054 4.893 1.00 2.84 H new ATOM 0 HG2 ARG A 24 4.137 9.531 2.423 1.00 2.78 H new ATOM 0 HG3 ARG A 24 2.814 10.675 2.537 1.00 2.78 H new ATOM 0 HD2 ARG A 24 5.437 10.795 4.071 1.00 3.26 H new ATOM 0 HD3 ARG A 24 4.966 11.832 2.739 1.00 3.26 H new ATOM 0 HE ARG A 24 2.948 12.361 4.437 1.00 3.72 H new ATOM 0 HH11 ARG A 24 6.413 12.015 5.035 1.00 4.62 H new ATOM 0 HH12 ARG A 24 6.404 13.125 6.409 1.00 4.62 H new ATOM 0 HH21 ARG A 24 2.938 13.770 6.206 1.00 5.09 H new ATOM 0 HH22 ARG A 24 4.440 14.116 7.070 1.00 5.09 H new ATOM 387 N ARG A 25 0.715 9.057 2.035 1.00 0.74 N ATOM 388 CA ARG A 25 -0.579 9.337 1.385 1.00 0.67 C ATOM 389 C ARG A 25 -0.399 9.863 -0.041 1.00 0.70 C ATOM 390 O ARG A 25 0.529 10.623 -0.317 1.00 1.06 O ATOM 391 CB ARG A 25 -1.438 10.328 2.177 1.00 1.35 C ATOM 392 CG ARG A 25 -2.580 9.656 2.927 1.00 2.04 C ATOM 393 CD ARG A 25 -3.416 10.658 3.697 1.00 2.43 C ATOM 394 NE ARG A 25 -4.470 10.009 4.476 1.00 2.56 N ATOM 395 CZ ARG A 25 -5.701 10.498 4.618 1.00 3.17 C ATOM 396 NH1 ARG A 25 -6.054 11.621 4.004 1.00 3.77 N ATOM 397 NH2 ARG A 25 -6.587 9.856 5.369 1.00 3.50 N ATOM 0 H ARG A 25 1.521 9.176 1.421 1.00 0.74 H new ATOM 0 HA ARG A 25 -1.098 8.379 1.354 1.00 0.67 H new ATOM 0 HB2 ARG A 25 -0.807 10.860 2.888 1.00 1.35 H new ATOM 0 HB3 ARG A 25 -1.847 11.073 1.494 1.00 1.35 H new ATOM 0 HG2 ARG A 25 -3.214 9.121 2.220 1.00 2.04 H new ATOM 0 HG3 ARG A 25 -2.175 8.915 3.616 1.00 2.04 H new ATOM 0 HD2 ARG A 25 -2.772 11.230 4.365 1.00 2.43 H new ATOM 0 HD3 ARG A 25 -3.864 11.367 3.001 1.00 2.43 H new ATOM 0 HE ARG A 25 -4.249 9.128 4.939 1.00 2.56 H new ATOM 0 HH11 ARG A 25 -5.381 12.116 3.419 1.00 3.77 H new ATOM 0 HH12 ARG A 25 -6.998 11.989 4.118 1.00 3.77 H new ATOM 0 HH21 ARG A 25 -6.325 8.988 5.837 1.00 3.50 H new ATOM 0 HH22 ARG A 25 -7.530 10.230 5.478 1.00 3.50 H new ATOM 411 N PRO A 26 -1.279 9.447 -0.969 1.00 0.83 N ATOM 412 CA PRO A 26 -2.238 8.376 -0.722 1.00 0.67 C ATOM 413 C PRO A 26 -1.632 7.028 -1.066 1.00 0.48 C ATOM 414 O PRO A 26 -1.633 6.621 -2.229 1.00 0.57 O ATOM 415 CB PRO A 26 -3.369 8.684 -1.719 1.00 0.85 C ATOM 416 CG PRO A 26 -2.958 9.930 -2.443 1.00 1.34 C ATOM 417 CD PRO A 26 -1.469 10.023 -2.294 1.00 1.20 C ATOM 0 HA PRO A 26 -2.559 8.330 0.319 1.00 0.67 H new ATOM 0 HB2 PRO A 26 -3.510 7.857 -2.415 1.00 0.85 H new ATOM 0 HB3 PRO A 26 -4.317 8.829 -1.200 1.00 0.85 H new ATOM 0 HG2 PRO A 26 -3.243 9.882 -3.494 1.00 1.34 H new ATOM 0 HG3 PRO A 26 -3.448 10.807 -2.020 1.00 1.34 H new ATOM 0 HD2 PRO A 26 -0.943 9.461 -3.066 1.00 1.20 H new ATOM 0 HD3 PRO A 26 -1.114 11.052 -2.350 1.00 1.20 H new ATOM 425 N TYR A 27 -1.175 6.314 -0.051 1.00 0.36 N ATOM 426 CA TYR A 27 -0.522 5.023 -0.237 1.00 0.34 C ATOM 427 C TYR A 27 -0.529 4.280 1.073 1.00 0.34 C ATOM 428 O TYR A 27 -0.083 4.810 2.090 1.00 0.51 O ATOM 429 CB TYR A 27 0.937 5.163 -0.697 1.00 0.37 C ATOM 430 CG TYR A 27 1.126 5.965 -1.963 1.00 0.39 C ATOM 431 CD1 TYR A 27 1.050 5.361 -3.212 1.00 0.38 C ATOM 432 CD2 TYR A 27 1.414 7.320 -1.907 1.00 0.53 C ATOM 433 CE1 TYR A 27 1.255 6.085 -4.368 1.00 0.45 C ATOM 434 CE2 TYR A 27 1.616 8.050 -3.061 1.00 0.60 C ATOM 435 CZ TYR A 27 1.412 7.450 -4.294 1.00 0.52 C ATOM 436 OH TYR A 27 1.743 8.157 -5.437 1.00 0.64 O ATOM 0 H TYR A 27 -1.244 6.609 0.923 1.00 0.36 H new ATOM 0 HA TYR A 27 -1.073 4.488 -1.010 1.00 0.34 H new ATOM 0 HB2 TYR A 27 1.512 5.630 0.102 1.00 0.37 H new ATOM 0 HB3 TYR A 27 1.353 4.167 -0.849 1.00 0.37 H new ATOM 0 HD1 TYR A 27 0.827 4.306 -3.279 1.00 0.38 H new ATOM 0 HD2 TYR A 27 1.481 7.811 -0.947 1.00 0.53 H new ATOM 0 HE1 TYR A 27 1.292 5.584 -5.324 1.00 0.45 H new ATOM 0 HE2 TYR A 27 1.931 9.082 -3.004 1.00 0.60 H new ATOM 0 HH TYR A 27 1.817 9.110 -5.222 1.00 0.64 H new ATOM 446 N TYR A 28 -0.991 3.057 1.049 1.00 0.33 N ATOM 447 CA TYR A 28 -1.038 2.261 2.258 1.00 0.35 C ATOM 448 C TYR A 28 0.022 1.174 2.212 1.00 0.33 C ATOM 449 O TYR A 28 0.165 0.462 1.214 1.00 0.33 O ATOM 450 CB TYR A 28 -2.439 1.677 2.509 1.00 0.42 C ATOM 451 CG TYR A 28 -3.020 0.859 1.368 1.00 0.44 C ATOM 452 CD1 TYR A 28 -2.977 -0.533 1.391 1.00 0.51 C ATOM 453 CD2 TYR A 28 -3.629 1.475 0.280 1.00 0.50 C ATOM 454 CE1 TYR A 28 -3.523 -1.280 0.364 1.00 0.58 C ATOM 455 CE2 TYR A 28 -4.173 0.732 -0.751 1.00 0.57 C ATOM 456 CZ TYR A 28 -4.118 -0.644 -0.704 1.00 0.61 C ATOM 457 OH TYR A 28 -4.665 -1.390 -1.725 1.00 0.71 O ATOM 0 H TYR A 28 -1.339 2.588 0.213 1.00 0.33 H new ATOM 0 HA TYR A 28 -0.821 2.917 3.101 1.00 0.35 H new ATOM 0 HB2 TYR A 28 -2.398 1.049 3.399 1.00 0.42 H new ATOM 0 HB3 TYR A 28 -3.122 2.498 2.729 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -2.510 -1.037 2.224 1.00 0.51 H new ATOM 0 HD2 TYR A 28 -3.678 2.553 0.240 1.00 0.50 H new ATOM 0 HE1 TYR A 28 -3.483 -2.359 0.398 1.00 0.58 H new ATOM 0 HE2 TYR A 28 -4.639 1.228 -1.590 1.00 0.57 H new ATOM 0 HH TYR A 28 -5.046 -0.791 -2.400 1.00 0.71 H new ATOM 467 N TRP A 29 0.780 1.102 3.292 1.00 0.33 N ATOM 468 CA TRP A 29 1.878 0.162 3.437 1.00 0.34 C ATOM 469 C TRP A 29 1.371 -1.273 3.469 1.00 0.37 C ATOM 470 O TRP A 29 0.653 -1.673 4.388 1.00 0.40 O ATOM 471 CB TRP A 29 2.627 0.485 4.739 1.00 0.39 C ATOM 472 CG TRP A 29 3.854 -0.339 4.991 1.00 0.40 C ATOM 473 CD1 TRP A 29 5.135 -0.043 4.621 1.00 0.40 C ATOM 474 CD2 TRP A 29 3.920 -1.586 5.691 1.00 0.44 C ATOM 475 NE1 TRP A 29 5.987 -1.028 5.045 1.00 0.44 N ATOM 476 CE2 TRP A 29 5.265 -1.990 5.701 1.00 0.46 C ATOM 477 CE3 TRP A 29 2.967 -2.396 6.305 1.00 0.48 C ATOM 478 CZ2 TRP A 29 5.682 -3.174 6.303 1.00 0.50 C ATOM 479 CZ3 TRP A 29 3.377 -3.573 6.902 1.00 0.53 C ATOM 480 CH2 TRP A 29 4.725 -3.952 6.897 1.00 0.54 C ATOM 0 H TRP A 29 0.648 1.704 4.105 1.00 0.33 H new ATOM 0 HA TRP A 29 2.547 0.257 2.582 1.00 0.34 H new ATOM 0 HB2 TRP A 29 2.912 1.537 4.724 1.00 0.39 H new ATOM 0 HB3 TRP A 29 1.942 0.352 5.576 1.00 0.39 H new ATOM 0 HD1 TRP A 29 5.433 0.839 4.074 1.00 0.40 H new ATOM 0 HE1 TRP A 29 6.996 -1.043 4.896 1.00 0.44 H new ATOM 0 HE3 TRP A 29 1.926 -2.109 6.314 1.00 0.48 H new ATOM 0 HZ2 TRP A 29 6.721 -3.468 6.301 1.00 0.50 H new ATOM 0 HZ3 TRP A 29 2.647 -4.210 7.379 1.00 0.53 H new ATOM 0 HH2 TRP A 29 5.016 -4.877 7.372 1.00 0.54 H new ATOM 491 N ILE A 30 1.726 -2.028 2.445 1.00 0.37 N ATOM 492 CA ILE A 30 1.471 -3.453 2.420 1.00 0.40 C ATOM 493 C ILE A 30 2.794 -4.202 2.290 1.00 0.41 C ATOM 494 O ILE A 30 3.251 -4.474 1.200 1.00 0.43 O ATOM 495 CB ILE A 30 0.527 -3.838 1.242 1.00 0.44 C ATOM 496 CG1 ILE A 30 0.905 -3.103 -0.063 1.00 0.50 C ATOM 497 CG2 ILE A 30 -0.912 -3.546 1.609 1.00 0.48 C ATOM 498 CD1 ILE A 30 0.001 -3.415 -1.239 1.00 0.72 C ATOM 0 H ILE A 30 2.196 -1.671 1.613 1.00 0.37 H new ATOM 0 HA ILE A 30 0.977 -3.731 3.351 1.00 0.40 H new ATOM 0 HB ILE A 30 0.644 -4.907 1.063 1.00 0.44 H new ATOM 0 HG12 ILE A 30 0.886 -2.029 0.120 1.00 0.50 H new ATOM 0 HG13 ILE A 30 1.930 -3.363 -0.329 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -1.562 -3.819 0.778 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -1.187 -4.125 2.491 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -1.024 -2.483 1.823 1.00 0.48 H new ATOM 0 HD11 ILE A 30 0.337 -2.858 -2.114 1.00 0.72 H new ATOM 0 HD12 ILE A 30 0.038 -4.483 -1.453 1.00 0.72 H new ATOM 0 HD13 ILE A 30 -1.023 -3.129 -0.997 1.00 0.72 H new ATOM 510 N GLY A 31 3.378 -4.580 3.413 1.00 0.43 N ATOM 511 CA GLY A 31 4.672 -5.251 3.390 1.00 0.47 C ATOM 512 C GLY A 31 5.807 -4.358 2.890 1.00 0.41 C ATOM 513 O GLY A 31 5.663 -3.138 2.803 1.00 0.41 O ATOM 0 H GLY A 31 2.985 -4.438 4.344 1.00 0.43 H new ATOM 0 HA2 GLY A 31 4.910 -5.601 4.394 1.00 0.47 H new ATOM 0 HA3 GLY A 31 4.605 -6.133 2.753 1.00 0.47 H new ATOM 517 N THR A 32 6.933 -4.969 2.548 1.00 0.44 N ATOM 518 CA THR A 32 8.125 -4.223 2.165 1.00 0.42 C ATOM 519 C THR A 32 8.509 -4.444 0.702 1.00 0.42 C ATOM 520 O THR A 32 8.087 -5.412 0.071 1.00 0.53 O ATOM 521 CB THR A 32 9.316 -4.609 3.063 1.00 0.47 C ATOM 522 OG1 THR A 32 9.199 -5.983 3.466 1.00 0.62 O ATOM 523 CG2 THR A 32 9.391 -3.713 4.289 1.00 0.53 C ATOM 0 H THR A 32 7.047 -5.982 2.528 1.00 0.44 H new ATOM 0 HA THR A 32 7.885 -3.168 2.295 1.00 0.42 H new ATOM 0 HB THR A 32 10.233 -4.476 2.489 1.00 0.47 H new ATOM 0 HG1 THR A 32 9.960 -6.223 4.035 1.00 0.62 H new ATOM 0 HG21 THR A 32 10.241 -4.009 4.904 1.00 0.53 H new ATOM 0 HG22 THR A 32 9.513 -2.676 3.975 1.00 0.53 H new ATOM 0 HG23 THR A 32 8.473 -3.811 4.868 1.00 0.53 H new ATOM 531 N CYS A 33 9.300 -3.518 0.173 1.00 0.44 N ATOM 532 CA CYS A 33 9.852 -3.618 -1.173 1.00 0.45 C ATOM 533 C CYS A 33 11.361 -3.413 -1.075 1.00 0.53 C ATOM 534 O CYS A 33 11.869 -3.298 0.028 1.00 0.94 O ATOM 535 CB CYS A 33 9.209 -2.579 -2.099 1.00 0.52 C ATOM 536 SG CYS A 33 9.690 -2.729 -3.850 1.00 1.07 S ATOM 0 H CYS A 33 9.578 -2.671 0.669 1.00 0.44 H new ATOM 0 HA CYS A 33 9.639 -4.598 -1.600 1.00 0.45 H new ATOM 0 HB2 CYS A 33 8.125 -2.665 -2.024 1.00 0.52 H new ATOM 0 HB3 CYS A 33 9.474 -1.582 -1.746 1.00 0.52 H new ATOM 541 N ASN A 34 12.081 -3.388 -2.195 1.00 0.51 N ATOM 542 CA ASN A 34 13.542 -3.244 -2.161 1.00 0.61 C ATOM 543 C ASN A 34 14.164 -4.422 -1.406 1.00 0.72 C ATOM 544 O ASN A 34 13.571 -5.501 -1.337 1.00 1.54 O ATOM 545 CB ASN A 34 13.939 -1.905 -1.508 1.00 0.73 C ATOM 546 CG ASN A 34 13.614 -0.701 -2.376 1.00 0.80 C ATOM 547 OD1 ASN A 34 13.636 -0.781 -3.605 1.00 1.42 O ATOM 548 ND2 ASN A 34 13.307 0.426 -1.746 1.00 0.76 N ATOM 0 H ASN A 34 11.684 -3.465 -3.132 1.00 0.51 H new ATOM 0 HA ASN A 34 13.921 -3.245 -3.183 1.00 0.61 H new ATOM 0 HB2 ASN A 34 13.424 -1.806 -0.552 1.00 0.73 H new ATOM 0 HB3 ASN A 34 15.008 -1.914 -1.295 1.00 0.73 H new ATOM 0 HD21 ASN A 34 13.079 1.264 -2.281 1.00 0.76 H new ATOM 0 HD22 ASN A 34 13.299 0.454 -0.726 1.00 0.76 H new ATOM 555 N ASN A 35 15.358 -4.233 -0.858 1.00 0.89 N ATOM 556 CA ASN A 35 16.028 -5.298 -0.113 1.00 1.02 C ATOM 557 C ASN A 35 16.095 -4.968 1.374 1.00 1.00 C ATOM 558 O ASN A 35 17.046 -4.338 1.838 1.00 1.49 O ATOM 559 CB ASN A 35 17.444 -5.538 -0.652 1.00 1.31 C ATOM 560 CG ASN A 35 17.455 -5.970 -2.103 1.00 1.98 C ATOM 561 OD1 ASN A 35 17.343 -7.156 -2.411 1.00 2.54 O ATOM 562 ND2 ASN A 35 17.601 -5.012 -3.005 1.00 2.53 N ATOM 0 H ASN A 35 15.882 -3.359 -0.913 1.00 0.89 H new ATOM 0 HA ASN A 35 15.441 -6.207 -0.245 1.00 1.02 H new ATOM 0 HB2 ASN A 35 18.028 -4.624 -0.546 1.00 1.31 H new ATOM 0 HB3 ASN A 35 17.933 -6.301 -0.047 1.00 1.31 H new ATOM 0 HD21 ASN A 35 17.624 -5.245 -3.998 1.00 2.53 H new ATOM 0 HD22 ASN A 35 17.691 -4.041 -2.707 1.00 2.53 H new ATOM 569 N GLY A 36 15.058 -5.357 2.109 1.00 0.95 N ATOM 570 CA GLY A 36 15.051 -5.190 3.554 1.00 1.12 C ATOM 571 C GLY A 36 14.420 -3.878 3.940 1.00 0.91 C ATOM 572 O GLY A 36 13.565 -3.806 4.822 1.00 1.05 O ATOM 0 H GLY A 36 14.216 -5.788 1.728 1.00 0.95 H new ATOM 0 HA2 GLY A 36 14.504 -6.011 4.016 1.00 1.12 H new ATOM 0 HA3 GLY A 36 16.072 -5.233 3.934 1.00 1.12 H new ATOM 576 N ILE A 37 14.863 -2.841 3.261 1.00 0.76 N ATOM 577 CA ILE A 37 14.250 -1.530 3.333 1.00 0.74 C ATOM 578 C ILE A 37 12.982 -1.507 2.491 1.00 0.92 C ATOM 579 O ILE A 37 12.279 -2.508 2.404 1.00 1.87 O ATOM 580 CB ILE A 37 15.221 -0.461 2.812 1.00 0.82 C ATOM 581 CG1 ILE A 37 15.981 -0.984 1.592 1.00 1.12 C ATOM 582 CG2 ILE A 37 16.178 -0.022 3.910 1.00 1.32 C ATOM 583 CD1 ILE A 37 16.820 0.070 0.922 1.00 1.36 C ATOM 0 H ILE A 37 15.668 -2.884 2.636 1.00 0.76 H new ATOM 0 HA ILE A 37 14.004 -1.317 4.373 1.00 0.74 H new ATOM 0 HB ILE A 37 14.646 0.413 2.505 1.00 0.82 H new ATOM 0 HG12 ILE A 37 16.623 -1.810 1.898 1.00 1.12 H new ATOM 0 HG13 ILE A 37 15.268 -1.384 0.871 1.00 1.12 H new ATOM 0 HG21 ILE A 37 16.857 0.736 3.519 1.00 1.32 H new ATOM 0 HG22 ILE A 37 15.610 0.394 4.742 1.00 1.32 H new ATOM 0 HG23 ILE A 37 16.753 -0.881 4.256 1.00 1.32 H new ATOM 0 HD11 ILE A 37 17.333 -0.365 0.064 1.00 1.36 H new ATOM 0 HD12 ILE A 37 16.180 0.886 0.587 1.00 1.36 H new ATOM 0 HD13 ILE A 37 17.556 0.453 1.629 1.00 1.36 H new ATOM 595 N GLY A 38 12.672 -0.351 1.909 1.00 0.49 N ATOM 596 CA GLY A 38 11.631 -0.272 0.911 1.00 0.67 C ATOM 597 C GLY A 38 10.244 -0.387 1.482 1.00 0.51 C ATOM 598 O GLY A 38 10.049 -0.845 2.607 1.00 0.79 O ATOM 0 H GLY A 38 13.130 0.536 2.116 1.00 0.49 H new ATOM 0 HA2 GLY A 38 11.719 0.675 0.379 1.00 0.67 H new ATOM 0 HA3 GLY A 38 11.781 -1.064 0.178 1.00 0.67 H new ATOM 602 N SER A 39 9.274 0.040 0.712 1.00 0.39 N ATOM 603 CA SER A 39 7.902 -0.062 1.122 1.00 0.42 C ATOM 604 C SER A 39 7.006 -0.470 -0.036 1.00 0.41 C ATOM 605 O SER A 39 6.853 0.249 -1.028 1.00 0.50 O ATOM 606 CB SER A 39 7.462 1.253 1.747 1.00 0.46 C ATOM 607 OG SER A 39 7.936 2.357 1.013 1.00 1.25 O ATOM 0 H SER A 39 9.414 0.463 -0.206 1.00 0.39 H new ATOM 0 HA SER A 39 7.811 -0.848 1.872 1.00 0.42 H new ATOM 0 HB2 SER A 39 6.374 1.288 1.796 1.00 0.46 H new ATOM 0 HB3 SER A 39 7.829 1.311 2.772 1.00 0.46 H new ATOM 0 HG SER A 39 8.602 2.841 1.544 1.00 1.25 H new ATOM 613 N CYS A 40 6.465 -1.664 0.091 1.00 0.40 N ATOM 614 CA CYS A 40 5.468 -2.173 -0.824 1.00 0.41 C ATOM 615 C CYS A 40 4.147 -1.518 -0.450 1.00 0.38 C ATOM 616 O CYS A 40 3.519 -1.899 0.517 1.00 0.47 O ATOM 617 CB CYS A 40 5.420 -3.708 -0.679 1.00 0.50 C ATOM 618 SG CYS A 40 4.122 -4.585 -1.615 1.00 0.87 S ATOM 0 H CYS A 40 6.708 -2.313 0.839 1.00 0.40 H new ATOM 0 HA CYS A 40 5.693 -1.945 -1.866 1.00 0.41 H new ATOM 0 HB2 CYS A 40 6.387 -4.108 -0.984 1.00 0.50 H new ATOM 0 HB3 CYS A 40 5.296 -3.945 0.378 1.00 0.50 H new ATOM 623 N CYS A 41 3.773 -0.467 -1.156 1.00 0.39 N ATOM 624 CA CYS A 41 2.589 0.292 -0.788 1.00 0.42 C ATOM 625 C CYS A 41 1.734 0.538 -2.015 1.00 0.52 C ATOM 626 O CYS A 41 2.257 0.752 -3.101 1.00 1.02 O ATOM 627 CB CYS A 41 3.002 1.619 -0.152 1.00 0.50 C ATOM 628 SG CYS A 41 4.326 1.447 1.089 1.00 0.89 S ATOM 0 H CYS A 41 4.265 -0.121 -1.980 1.00 0.39 H new ATOM 0 HA CYS A 41 2.006 -0.277 -0.064 1.00 0.42 H new ATOM 0 HB2 CYS A 41 3.335 2.301 -0.935 1.00 0.50 H new ATOM 0 HB3 CYS A 41 2.131 2.075 0.318 1.00 0.50 H new ATOM 633 N ALA A 42 0.427 0.478 -1.869 1.00 0.37 N ATOM 634 CA ALA A 42 -0.445 0.635 -3.018 1.00 0.42 C ATOM 635 C ALA A 42 -1.026 2.032 -3.087 1.00 0.38 C ATOM 636 O ALA A 42 -1.371 2.621 -2.063 1.00 0.40 O ATOM 637 CB ALA A 42 -1.542 -0.416 -3.008 1.00 0.55 C ATOM 0 H ALA A 42 -0.051 0.324 -0.981 1.00 0.37 H new ATOM 0 HA ALA A 42 0.156 0.489 -3.915 1.00 0.42 H new ATOM 0 HB1 ALA A 42 -2.184 -0.280 -3.878 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -1.094 -1.409 -3.039 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -2.135 -0.314 -2.099 1.00 0.55 H new ATOM 643 N ARG A 43 -1.093 2.560 -4.308 1.00 0.39 N ATOM 644 CA ARG A 43 -1.641 3.883 -4.554 1.00 0.40 C ATOM 645 C ARG A 43 -3.103 3.931 -4.144 1.00 0.41 C ATOM 646 O ARG A 43 -3.969 3.353 -4.801 1.00 0.46 O ATOM 647 CB ARG A 43 -1.473 4.249 -6.034 1.00 0.48 C ATOM 648 CG ARG A 43 -1.700 5.722 -6.356 1.00 1.10 C ATOM 649 CD ARG A 43 -3.173 6.095 -6.402 1.00 1.40 C ATOM 650 NE ARG A 43 -3.357 7.512 -6.700 1.00 2.15 N ATOM 651 CZ ARG A 43 -4.539 8.118 -6.758 1.00 2.88 C ATOM 652 NH1 ARG A 43 -5.656 7.425 -6.567 1.00 3.08 N ATOM 653 NH2 ARG A 43 -4.601 9.418 -7.015 1.00 3.86 N ATOM 0 H ARG A 43 -0.769 2.081 -5.148 1.00 0.39 H new ATOM 0 HA ARG A 43 -1.098 4.614 -3.954 1.00 0.40 H new ATOM 0 HB2 ARG A 43 -0.467 3.973 -6.351 1.00 0.48 H new ATOM 0 HB3 ARG A 43 -2.168 3.651 -6.623 1.00 0.48 H new ATOM 0 HG2 ARG A 43 -1.198 6.334 -5.607 1.00 1.10 H new ATOM 0 HG3 ARG A 43 -1.241 5.954 -7.317 1.00 1.10 H new ATOM 0 HD2 ARG A 43 -3.678 5.494 -7.159 1.00 1.40 H new ATOM 0 HD3 ARG A 43 -3.639 5.860 -5.445 1.00 1.40 H new ATOM 0 HE ARG A 43 -2.524 8.074 -6.875 1.00 2.15 H new ATOM 0 HH11 ARG A 43 -5.609 6.424 -6.375 1.00 3.08 H new ATOM 0 HH12 ARG A 43 -6.561 7.894 -6.612 1.00 3.08 H new ATOM 0 HH21 ARG A 43 -3.744 9.949 -7.167 1.00 3.86 H new ATOM 0 HH22 ARG A 43 -5.506 9.886 -7.060 1.00 3.86 H new ATOM 667 N GLY A 44 -3.361 4.619 -3.054 1.00 0.44 N ATOM 668 CA GLY A 44 -4.699 4.733 -2.529 1.00 0.50 C ATOM 669 C GLY A 44 -4.710 4.609 -1.034 1.00 0.76 C ATOM 670 O GLY A 44 -3.653 4.602 -0.405 1.00 1.54 O ATOM 0 H GLY A 44 -2.652 5.112 -2.511 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -5.125 5.693 -2.820 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -5.330 3.959 -2.965 1.00 0.50 H new ATOM 674 N TRP A 45 -5.887 4.509 -0.452 1.00 0.65 N ATOM 675 CA TRP A 45 -5.981 4.388 0.982 1.00 0.99 C ATOM 676 C TRP A 45 -6.976 3.311 1.370 1.00 1.09 C ATOM 677 O TRP A 45 -8.160 3.394 1.044 1.00 1.30 O ATOM 678 CB TRP A 45 -6.379 5.719 1.612 1.00 1.43 C ATOM 679 CG TRP A 45 -6.011 5.782 3.054 1.00 1.21 C ATOM 680 CD1 TRP A 45 -6.844 5.935 4.122 1.00 1.42 C ATOM 681 CD2 TRP A 45 -4.694 5.658 3.582 1.00 1.01 C ATOM 682 NE1 TRP A 45 -6.114 5.924 5.285 1.00 1.36 N ATOM 683 CE2 TRP A 45 -4.791 5.751 4.978 1.00 1.20 C ATOM 684 CE3 TRP A 45 -3.442 5.477 3.000 1.00 0.99 C ATOM 685 CZ2 TRP A 45 -3.675 5.670 5.805 1.00 1.46 C ATOM 686 CZ3 TRP A 45 -2.335 5.398 3.822 1.00 1.31 C ATOM 687 CH2 TRP A 45 -2.458 5.492 5.211 1.00 1.55 C ATOM 0 H TRP A 45 -6.780 4.509 -0.945 1.00 0.65 H new ATOM 0 HA TRP A 45 -4.998 4.104 1.358 1.00 0.99 H new ATOM 0 HB2 TRP A 45 -5.892 6.534 1.077 1.00 1.43 H new ATOM 0 HB3 TRP A 45 -7.454 5.865 1.505 1.00 1.43 H new ATOM 0 HD1 TRP A 45 -7.916 6.048 4.062 1.00 1.42 H new ATOM 0 HE1 TRP A 45 -6.496 6.028 6.225 1.00 1.36 H new ATOM 0 HE3 TRP A 45 -3.339 5.400 1.928 1.00 0.99 H new ATOM 0 HZ2 TRP A 45 -3.768 5.745 6.878 1.00 1.46 H new ATOM 0 HZ3 TRP A 45 -1.357 5.261 3.384 1.00 1.31 H new ATOM 0 HH2 TRP A 45 -1.573 5.423 5.827 1.00 1.55 H new ATOM 698 N ARG A 46 -6.485 2.296 2.059 1.00 1.37 N ATOM 699 CA ARG A 46 -7.345 1.248 2.562 1.00 1.74 C ATOM 700 C ARG A 46 -7.395 1.289 4.084 1.00 2.07 C ATOM 701 O ARG A 46 -6.394 1.595 4.732 1.00 2.48 O ATOM 702 CB ARG A 46 -6.839 -0.106 2.094 1.00 2.09 C ATOM 703 CG ARG A 46 -7.873 -1.208 2.214 1.00 2.17 C ATOM 704 CD ARG A 46 -7.282 -2.554 1.866 1.00 2.21 C ATOM 705 NE ARG A 46 -6.821 -2.633 0.486 1.00 2.18 N ATOM 706 CZ ARG A 46 -6.757 -3.768 -0.200 1.00 2.83 C ATOM 707 NH1 ARG A 46 -7.241 -4.890 0.322 1.00 3.53 N ATOM 708 NH2 ARG A 46 -6.229 -3.780 -1.416 1.00 3.25 N ATOM 0 H ARG A 46 -5.496 2.178 2.281 1.00 1.37 H new ATOM 0 HA ARG A 46 -8.352 1.405 2.176 1.00 1.74 H new ATOM 0 HB2 ARG A 46 -6.521 -0.028 1.054 1.00 2.09 H new ATOM 0 HB3 ARG A 46 -5.959 -0.378 2.677 1.00 2.09 H new ATOM 0 HG2 ARG A 46 -8.266 -1.232 3.231 1.00 2.17 H new ATOM 0 HG3 ARG A 46 -8.713 -0.995 1.553 1.00 2.17 H new ATOM 0 HD2 ARG A 46 -6.447 -2.762 2.535 1.00 2.21 H new ATOM 0 HD3 ARG A 46 -8.029 -3.329 2.039 1.00 2.21 H new ATOM 0 HE ARG A 46 -6.532 -1.771 0.023 1.00 2.18 H new ATOM 0 HH11 ARG A 46 -7.662 -4.880 1.251 1.00 3.53 H new ATOM 0 HH12 ARG A 46 -7.191 -5.761 -0.206 1.00 3.53 H new ATOM 0 HH21 ARG A 46 -5.871 -2.917 -1.825 1.00 3.25 H new ATOM 0 HH22 ARG A 46 -6.180 -4.652 -1.942 1.00 3.25 H new ATOM 722 N SER A 47 -8.565 0.966 4.629 1.00 2.31 N ATOM 723 CA SER A 47 -8.809 0.967 6.068 1.00 2.87 C ATOM 724 C SER A 47 -8.627 2.369 6.644 1.00 3.50 C ATOM 725 O SER A 47 -9.539 3.200 6.464 1.00 4.01 O ATOM 726 CB SER A 47 -7.895 -0.039 6.776 1.00 2.99 C ATOM 727 OG SER A 47 -8.266 -0.212 8.135 1.00 3.44 O ATOM 728 OXT SER A 47 -7.587 2.632 7.288 1.00 3.91 O ATOM 0 H SER A 47 -9.379 0.693 4.078 1.00 2.31 H new ATOM 0 HA SER A 47 -9.841 0.662 6.239 1.00 2.87 H new ATOM 0 HB2 SER A 47 -7.940 -0.998 6.261 1.00 2.99 H new ATOM 0 HB3 SER A 47 -6.862 0.305 6.721 1.00 2.99 H new ATOM 0 HG SER A 47 -7.665 -0.860 8.558 1.00 3.44 H new