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= 0.017 USER MOD Single : A 15 ASN : amide:sc= -0.0212 K(o=-0.021,f=-1.2) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.524 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0173 USER MOD Single : A 34 ASN : amide:sc= -3.25! K(o=-3.2!,f=-1.7) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 94:sc= -1.78! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N ILE A 8 -6.394 -5.358 5.853 1.00 2.69 N ATOM 122 CA ILE A 8 -5.282 -4.837 5.082 1.00 2.58 C ATOM 123 C ILE A 8 -4.237 -5.913 4.821 1.00 2.13 C ATOM 124 O ILE A 8 -3.586 -6.414 5.738 1.00 2.28 O ATOM 125 CB ILE A 8 -4.664 -3.609 5.779 1.00 3.30 C ATOM 126 CG1 ILE A 8 -5.709 -2.492 5.834 1.00 3.82 C ATOM 127 CG2 ILE A 8 -3.409 -3.144 5.048 1.00 3.86 C ATOM 128 CD1 ILE A 8 -5.264 -1.249 6.570 1.00 4.18 C ATOM 0 HA ILE A 8 -5.664 -4.516 4.113 1.00 2.58 H new ATOM 0 HB ILE A 8 -4.369 -3.878 6.793 1.00 3.30 H new ATOM 0 HG12 ILE A 8 -5.981 -2.217 4.815 1.00 3.82 H new ATOM 0 HG13 ILE A 8 -6.610 -2.878 6.312 1.00 3.82 H new ATOM 0 HG21 ILE A 8 -2.991 -2.276 5.559 1.00 3.86 H new ATOM 0 HG22 ILE A 8 -2.674 -3.949 5.039 1.00 3.86 H new ATOM 0 HG23 ILE A 8 -3.664 -2.874 4.023 1.00 3.86 H new ATOM 0 HD11 ILE A 8 -6.067 -0.512 6.558 1.00 4.18 H new ATOM 0 HD12 ILE A 8 -5.021 -1.504 7.601 1.00 4.18 H new ATOM 0 HD13 ILE A 8 -4.383 -0.833 6.082 1.00 4.18 H new ATOM 140 N ASP A 9 -4.113 -6.273 3.550 1.00 2.04 N ATOM 141 CA ASP A 9 -3.222 -7.341 3.132 1.00 1.78 C ATOM 142 C ASP A 9 -1.799 -6.843 3.007 1.00 1.48 C ATOM 143 O ASP A 9 -1.539 -5.640 3.010 1.00 1.71 O ATOM 144 CB ASP A 9 -3.665 -7.944 1.792 1.00 2.14 C ATOM 145 CG ASP A 9 -5.000 -8.652 1.877 1.00 2.77 C ATOM 146 OD1 ASP A 9 -5.864 -8.404 1.015 1.00 3.25 O ATOM 147 OD2 ASP A 9 -5.199 -9.450 2.816 1.00 3.14 O ATOM 0 H ASP A 9 -4.626 -5.834 2.785 1.00 2.04 H new ATOM 0 HA ASP A 9 -3.266 -8.113 3.900 1.00 1.78 H new ATOM 0 HB2 ASP A 9 -3.726 -7.152 1.046 1.00 2.14 H new ATOM 0 HB3 ASP A 9 -2.907 -8.648 1.448 1.00 2.14 H new ATOM 152 N THR A 10 -0.887 -7.785 2.932 1.00 1.31 N ATOM 153 CA THR A 10 0.506 -7.504 2.681 1.00 1.13 C ATOM 154 C THR A 10 0.752 -7.255 1.197 1.00 0.97 C ATOM 155 O THR A 10 -0.195 -7.205 0.407 1.00 1.16 O ATOM 156 CB THR A 10 1.384 -8.654 3.180 1.00 1.34 C ATOM 157 OG1 THR A 10 0.865 -9.904 2.703 1.00 1.57 O ATOM 158 CG2 THR A 10 1.426 -8.645 4.697 1.00 1.72 C ATOM 0 H THR A 10 -1.094 -8.777 3.045 1.00 1.31 H new ATOM 0 HA THR A 10 0.772 -6.599 3.228 1.00 1.13 H new ATOM 0 HB THR A 10 2.397 -8.527 2.799 1.00 1.34 H new ATOM 0 HG1 THR A 10 1.431 -10.637 3.023 1.00 1.57 H new ATOM 0 HG21 THR A 10 2.052 -9.465 5.049 1.00 1.72 H new ATOM 0 HG22 THR A 10 1.840 -7.698 5.044 1.00 1.72 H new ATOM 0 HG23 THR A 10 0.416 -8.765 5.090 1.00 1.72 H new ATOM 166 N CYS A 11 2.019 -7.077 0.834 1.00 0.87 N ATOM 167 CA CYS A 11 2.439 -6.812 -0.549 1.00 0.81 C ATOM 168 C CYS A 11 1.981 -7.913 -1.530 1.00 0.91 C ATOM 169 O CYS A 11 2.329 -7.889 -2.710 1.00 1.04 O ATOM 170 CB CYS A 11 3.967 -6.689 -0.570 1.00 0.89 C ATOM 171 SG CYS A 11 4.691 -6.033 -2.111 1.00 1.00 S ATOM 0 H CYS A 11 2.795 -7.112 1.495 1.00 0.87 H new ATOM 0 HA CYS A 11 1.968 -5.887 -0.881 1.00 0.81 H new ATOM 0 HB2 CYS A 11 4.272 -6.045 0.255 1.00 0.89 H new ATOM 0 HB3 CYS A 11 4.394 -7.674 -0.381 1.00 0.89 H new ATOM 176 N ARG A 12 1.208 -8.884 -1.040 1.00 1.00 N ATOM 177 CA ARG A 12 0.617 -9.899 -1.901 1.00 1.18 C ATOM 178 C ARG A 12 -0.320 -9.262 -2.931 1.00 1.18 C ATOM 179 O ARG A 12 -0.489 -9.782 -4.031 1.00 1.33 O ATOM 180 CB ARG A 12 -0.106 -10.969 -1.097 1.00 1.40 C ATOM 181 CG ARG A 12 -1.329 -10.521 -0.336 1.00 1.59 C ATOM 182 CD ARG A 12 -1.921 -11.732 0.335 1.00 2.13 C ATOM 183 NE ARG A 12 -2.972 -11.419 1.301 1.00 2.71 N ATOM 184 CZ ARG A 12 -3.464 -12.302 2.172 1.00 3.42 C ATOM 185 NH1 ARG A 12 -2.959 -13.530 2.236 1.00 3.70 N ATOM 186 NH2 ARG A 12 -4.451 -11.956 2.984 1.00 4.23 N ATOM 0 H ARG A 12 0.979 -8.985 -0.051 1.00 1.00 H new ATOM 0 HA ARG A 12 1.431 -10.388 -2.435 1.00 1.18 H new ATOM 0 HB2 ARG A 12 -0.400 -11.768 -1.778 1.00 1.40 H new ATOM 0 HB3 ARG A 12 0.600 -11.399 -0.387 1.00 1.40 H new ATOM 0 HG2 ARG A 12 -1.064 -9.766 0.404 1.00 1.59 H new ATOM 0 HG3 ARG A 12 -2.054 -10.065 -1.011 1.00 1.59 H new ATOM 0 HD2 ARG A 12 -2.328 -12.395 -0.428 1.00 2.13 H new ATOM 0 HD3 ARG A 12 -1.126 -12.279 0.842 1.00 2.13 H new ATOM 0 HE ARG A 12 -3.351 -10.472 1.310 1.00 2.71 H new ATOM 0 HH11 ARG A 12 -2.193 -13.799 1.618 1.00 3.70 H new ATOM 0 HH12 ARG A 12 -3.337 -14.203 2.903 1.00 3.70 H new ATOM 0 HH21 ARG A 12 -4.837 -11.013 2.945 1.00 4.23 H new ATOM 0 HH22 ARG A 12 -4.825 -12.633 3.649 1.00 4.23 H new ATOM 200 N LEU A 13 -0.931 -8.138 -2.566 1.00 1.16 N ATOM 201 CA LEU A 13 -1.617 -7.298 -3.539 1.00 1.26 C ATOM 202 C LEU A 13 -0.597 -6.323 -4.092 1.00 1.15 C ATOM 203 O LEU A 13 -0.310 -5.305 -3.479 1.00 1.77 O ATOM 204 CB LEU A 13 -2.783 -6.534 -2.894 1.00 1.81 C ATOM 205 CG LEU A 13 -4.113 -7.292 -2.789 1.00 2.19 C ATOM 206 CD1 LEU A 13 -4.612 -7.699 -4.166 1.00 2.66 C ATOM 207 CD2 LEU A 13 -3.979 -8.510 -1.892 1.00 2.43 C ATOM 0 H LEU A 13 -0.964 -7.790 -1.608 1.00 1.16 H new ATOM 0 HA LEU A 13 -2.039 -7.916 -4.331 1.00 1.26 H new ATOM 0 HB2 LEU A 13 -2.481 -6.231 -1.891 1.00 1.81 H new ATOM 0 HB3 LEU A 13 -2.953 -5.621 -3.465 1.00 1.81 H new ATOM 0 HG LEU A 13 -4.845 -6.620 -2.341 1.00 2.19 H new ATOM 0 HD11 LEU A 13 -5.556 -8.235 -4.067 1.00 2.66 H new ATOM 0 HD12 LEU A 13 -4.762 -6.809 -4.776 1.00 2.66 H new ATOM 0 HD13 LEU A 13 -3.876 -8.346 -4.643 1.00 2.66 H new ATOM 0 HD21 LEU A 13 -4.937 -9.028 -1.836 1.00 2.43 H new ATOM 0 HD22 LEU A 13 -3.226 -9.183 -2.302 1.00 2.43 H new ATOM 0 HD23 LEU A 13 -3.678 -8.195 -0.893 1.00 2.43 H new ATOM 219 N ARG A 14 -0.044 -6.633 -5.243 1.00 1.25 N ATOM 220 CA ARG A 14 1.172 -6.012 -5.662 1.00 1.71 C ATOM 221 C ARG A 14 0.962 -4.902 -6.688 1.00 1.56 C ATOM 222 O ARG A 14 -0.104 -4.782 -7.295 1.00 1.81 O ATOM 223 CB ARG A 14 2.061 -7.092 -6.247 1.00 2.95 C ATOM 224 CG ARG A 14 3.448 -6.604 -6.517 1.00 3.75 C ATOM 225 CD ARG A 14 4.256 -6.511 -5.239 1.00 4.17 C ATOM 226 NE ARG A 14 4.392 -7.816 -4.588 1.00 5.09 N ATOM 227 CZ ARG A 14 5.525 -8.517 -4.534 1.00 6.02 C ATOM 228 NH1 ARG A 14 6.618 -8.072 -5.144 1.00 6.22 N ATOM 229 NH2 ARG A 14 5.561 -9.670 -3.874 1.00 7.01 N ATOM 0 H ARG A 14 -0.425 -7.314 -5.900 1.00 1.25 H new ATOM 0 HA ARG A 14 1.629 -5.536 -4.794 1.00 1.71 H new ATOM 0 HB2 ARG A 14 2.103 -7.936 -5.559 1.00 2.95 H new ATOM 0 HB3 ARG A 14 1.621 -7.458 -7.174 1.00 2.95 H new ATOM 0 HG2 ARG A 14 3.944 -7.278 -7.215 1.00 3.75 H new ATOM 0 HG3 ARG A 14 3.405 -5.625 -6.995 1.00 3.75 H new ATOM 0 HD2 ARG A 14 5.245 -6.111 -5.462 1.00 4.17 H new ATOM 0 HD3 ARG A 14 3.776 -5.811 -4.555 1.00 4.17 H new ATOM 0 HE ARG A 14 3.564 -8.216 -4.146 1.00 5.09 H new ATOM 0 HH11 ARG A 14 6.593 -7.190 -5.657 1.00 6.22 H new ATOM 0 HH12 ARG A 14 7.482 -8.612 -5.100 1.00 6.22 H new ATOM 0 HH21 ARG A 14 4.722 -10.018 -3.409 1.00 7.01 H new ATOM 0 HH22 ARG A 14 6.427 -10.207 -3.832 1.00 7.01 H new ATOM 243 N ASN A 15 2.010 -4.090 -6.845 1.00 1.99 N ATOM 244 CA ASN A 15 2.123 -3.119 -7.925 1.00 2.18 C ATOM 245 C ASN A 15 1.158 -1.964 -7.763 1.00 1.42 C ATOM 246 O ASN A 15 0.192 -1.830 -8.520 1.00 1.86 O ATOM 247 CB ASN A 15 1.939 -3.784 -9.295 1.00 3.04 C ATOM 248 CG ASN A 15 3.119 -4.655 -9.684 1.00 3.72 C ATOM 249 OD1 ASN A 15 4.258 -4.387 -9.299 1.00 4.04 O ATOM 250 ND2 ASN A 15 2.857 -5.704 -10.444 1.00 4.38 N ATOM 0 H ASN A 15 2.812 -4.092 -6.215 1.00 1.99 H new ATOM 0 HA ASN A 15 3.132 -2.711 -7.871 1.00 2.18 H new ATOM 0 HB2 ASN A 15 1.033 -4.390 -9.282 1.00 3.04 H new ATOM 0 HB3 ASN A 15 1.796 -3.013 -10.052 1.00 3.04 H new ATOM 0 HD21 ASN A 15 3.612 -6.326 -10.733 1.00 4.38 H new ATOM 0 HD22 ASN A 15 1.900 -5.892 -10.742 1.00 4.38 H new ATOM 257 N GLY A 16 1.411 -1.131 -6.769 1.00 0.94 N ATOM 258 CA GLY A 16 0.691 0.112 -6.689 1.00 1.11 C ATOM 259 C GLY A 16 1.631 1.296 -6.616 1.00 1.12 C ATOM 260 O GLY A 16 1.392 2.294 -7.285 1.00 1.70 O ATOM 0 H GLY A 16 2.092 -1.292 -6.027 1.00 0.94 H new ATOM 0 HA2 GLY A 16 0.043 0.214 -7.559 1.00 1.11 H new ATOM 0 HA3 GLY A 16 0.046 0.104 -5.810 1.00 1.11 H new ATOM 264 N ILE A 17 2.649 1.201 -5.748 1.00 0.60 N ATOM 265 CA ILE A 17 3.907 1.963 -5.849 1.00 0.52 C ATOM 266 C ILE A 17 4.931 1.400 -4.859 1.00 0.41 C ATOM 267 O ILE A 17 4.616 1.199 -3.688 1.00 0.59 O ATOM 268 CB ILE A 17 3.777 3.503 -5.626 1.00 0.60 C ATOM 269 CG1 ILE A 17 3.378 4.210 -6.927 1.00 0.90 C ATOM 270 CG2 ILE A 17 5.091 4.085 -5.117 1.00 0.65 C ATOM 271 CD1 ILE A 17 3.421 5.721 -6.849 1.00 1.05 C ATOM 0 H ILE A 17 2.622 0.580 -4.939 1.00 0.60 H new ATOM 0 HA ILE A 17 4.230 1.840 -6.883 1.00 0.52 H new ATOM 0 HB ILE A 17 2.999 3.666 -4.880 1.00 0.60 H new ATOM 0 HG12 ILE A 17 4.042 3.879 -7.726 1.00 0.90 H new ATOM 0 HG13 ILE A 17 2.370 3.900 -7.202 1.00 0.90 H new ATOM 0 HG21 ILE A 17 4.980 5.159 -4.968 1.00 0.65 H new ATOM 0 HG22 ILE A 17 5.356 3.613 -4.171 1.00 0.65 H new ATOM 0 HG23 ILE A 17 5.878 3.900 -5.848 1.00 0.65 H new ATOM 0 HD11 ILE A 17 3.125 6.143 -7.809 1.00 1.05 H new ATOM 0 HD12 ILE A 17 2.735 6.065 -6.075 1.00 1.05 H new ATOM 0 HD13 ILE A 17 4.433 6.044 -6.607 1.00 1.05 H new ATOM 283 N CYS A 18 6.145 1.147 -5.312 1.00 0.42 N ATOM 284 CA CYS A 18 7.226 0.800 -4.399 1.00 0.38 C ATOM 285 C CYS A 18 8.014 2.045 -4.020 1.00 0.33 C ATOM 286 O CYS A 18 8.670 2.658 -4.861 1.00 0.39 O ATOM 287 CB CYS A 18 8.158 -0.240 -5.017 1.00 0.46 C ATOM 288 SG CYS A 18 7.674 -1.964 -4.686 1.00 1.28 S ATOM 0 H CYS A 18 6.409 1.174 -6.297 1.00 0.42 H new ATOM 0 HA CYS A 18 6.783 0.369 -3.501 1.00 0.38 H new ATOM 0 HB2 CYS A 18 8.194 -0.085 -6.095 1.00 0.46 H new ATOM 0 HB3 CYS A 18 9.167 -0.078 -4.638 1.00 0.46 H new ATOM 293 N PHE A 19 7.932 2.430 -2.756 1.00 0.29 N ATOM 294 CA PHE A 19 8.663 3.581 -2.267 1.00 0.28 C ATOM 295 C PHE A 19 9.972 3.139 -1.641 1.00 0.31 C ATOM 296 O PHE A 19 10.034 2.098 -0.986 1.00 0.45 O ATOM 297 CB PHE A 19 7.843 4.340 -1.220 1.00 0.32 C ATOM 298 CG PHE A 19 6.701 5.149 -1.766 1.00 0.38 C ATOM 299 CD1 PHE A 19 5.409 4.655 -1.726 1.00 0.45 C ATOM 300 CD2 PHE A 19 6.924 6.387 -2.344 1.00 0.55 C ATOM 301 CE1 PHE A 19 4.360 5.385 -2.251 1.00 0.55 C ATOM 302 CE2 PHE A 19 5.880 7.119 -2.866 1.00 0.67 C ATOM 303 CZ PHE A 19 4.587 6.666 -2.733 1.00 0.64 C ATOM 0 H PHE A 19 7.364 1.959 -2.051 1.00 0.29 H new ATOM 0 HA PHE A 19 8.861 4.239 -3.113 1.00 0.28 H new ATOM 0 HB2 PHE A 19 7.448 3.622 -0.501 1.00 0.32 H new ATOM 0 HB3 PHE A 19 8.510 5.006 -0.672 1.00 0.32 H new ATOM 0 HD1 PHE A 19 5.219 3.690 -1.280 1.00 0.45 H new ATOM 0 HD2 PHE A 19 7.928 6.784 -2.386 1.00 0.55 H new ATOM 0 HE1 PHE A 19 3.368 4.960 -2.286 1.00 0.55 H new ATOM 0 HE2 PHE A 19 6.076 8.049 -3.380 1.00 0.67 H new ATOM 0 HZ PHE A 19 3.757 7.302 -3.001 1.00 0.64 H new ATOM 313 N PRO A 20 11.049 3.893 -1.857 1.00 0.32 N ATOM 314 CA PRO A 20 12.259 3.710 -1.093 1.00 0.37 C ATOM 315 C PRO A 20 12.188 4.528 0.188 1.00 0.38 C ATOM 316 O PRO A 20 12.490 5.722 0.210 1.00 0.44 O ATOM 317 CB PRO A 20 13.340 4.218 -2.042 1.00 0.45 C ATOM 318 CG PRO A 20 12.668 5.263 -2.874 1.00 0.48 C ATOM 319 CD PRO A 20 11.185 4.955 -2.868 1.00 0.44 C ATOM 0 HA PRO A 20 12.441 2.684 -0.774 1.00 0.37 H new ATOM 0 HB2 PRO A 20 14.184 4.635 -1.492 1.00 0.45 H new ATOM 0 HB3 PRO A 20 13.731 3.411 -2.662 1.00 0.45 H new ATOM 0 HG2 PRO A 20 12.856 6.257 -2.469 1.00 0.48 H new ATOM 0 HG3 PRO A 20 13.059 5.255 -3.892 1.00 0.48 H new ATOM 0 HD2 PRO A 20 10.595 5.834 -2.607 1.00 0.44 H new ATOM 0 HD3 PRO A 20 10.842 4.621 -3.847 1.00 0.44 H new ATOM 327 N GLY A 21 11.790 3.869 1.256 1.00 0.41 N ATOM 328 CA GLY A 21 11.506 4.556 2.491 1.00 0.49 C ATOM 329 C GLY A 21 10.162 4.146 3.059 1.00 0.49 C ATOM 330 O GLY A 21 10.000 3.010 3.507 1.00 0.59 O ATOM 0 H GLY A 21 11.657 2.858 1.290 1.00 0.41 H new ATOM 0 HA2 GLY A 21 12.290 4.340 3.217 1.00 0.49 H new ATOM 0 HA3 GLY A 21 11.517 5.633 2.320 1.00 0.49 H new ATOM 334 N ILE A 22 9.189 5.055 3.011 1.00 0.49 N ATOM 335 CA ILE A 22 7.872 4.805 3.599 1.00 0.53 C ATOM 336 C ILE A 22 6.744 5.471 2.807 1.00 0.49 C ATOM 337 O ILE A 22 6.915 6.553 2.243 1.00 0.68 O ATOM 338 CB ILE A 22 7.806 5.311 5.060 1.00 0.76 C ATOM 339 CG1 ILE A 22 8.400 6.721 5.165 1.00 0.90 C ATOM 340 CG2 ILE A 22 8.518 4.346 6.000 1.00 0.92 C ATOM 341 CD1 ILE A 22 8.344 7.311 6.558 1.00 1.20 C ATOM 0 H ILE A 22 9.287 5.970 2.572 1.00 0.49 H new ATOM 0 HA ILE A 22 7.733 3.724 3.570 1.00 0.53 H new ATOM 0 HB ILE A 22 6.760 5.359 5.362 1.00 0.76 H new ATOM 0 HG12 ILE A 22 9.439 6.692 4.835 1.00 0.90 H new ATOM 0 HG13 ILE A 22 7.867 7.381 4.481 1.00 0.90 H new ATOM 0 HG21 ILE A 22 8.459 4.722 7.021 1.00 0.92 H new ATOM 0 HG22 ILE A 22 8.042 3.367 5.946 1.00 0.92 H new ATOM 0 HG23 ILE A 22 9.564 4.257 5.706 1.00 0.92 H new ATOM 0 HD11 ILE A 22 8.783 8.309 6.549 1.00 1.20 H new ATOM 0 HD12 ILE A 22 7.306 7.375 6.885 1.00 1.20 H new ATOM 0 HD13 ILE A 22 8.902 6.675 7.245 1.00 1.20 H new ATOM 353 N CYS A 23 5.596 4.802 2.769 1.00 0.44 N ATOM 354 CA CYS A 23 4.372 5.355 2.196 1.00 0.47 C ATOM 355 C CYS A 23 3.686 6.229 3.232 1.00 1.01 C ATOM 356 O CYS A 23 3.436 5.770 4.348 1.00 1.44 O ATOM 357 CB CYS A 23 3.405 4.225 1.813 1.00 0.44 C ATOM 358 SG CYS A 23 4.118 2.554 1.939 1.00 1.10 S ATOM 0 H CYS A 23 5.487 3.857 3.136 1.00 0.44 H new ATOM 0 HA CYS A 23 4.633 5.934 1.310 1.00 0.47 H new ATOM 0 HB2 CYS A 23 2.526 4.282 2.455 1.00 0.44 H new ATOM 0 HB3 CYS A 23 3.064 4.386 0.790 1.00 0.44 H new ATOM 363 N ARG A 24 3.371 7.470 2.903 1.00 1.34 N ATOM 364 CA ARG A 24 2.650 8.284 3.867 1.00 2.03 C ATOM 365 C ARG A 24 1.258 8.677 3.376 1.00 1.70 C ATOM 366 O ARG A 24 0.314 8.623 4.164 1.00 2.52 O ATOM 367 CB ARG A 24 3.464 9.530 4.235 1.00 2.84 C ATOM 368 CG ARG A 24 3.843 10.404 3.050 1.00 2.78 C ATOM 369 CD ARG A 24 4.648 11.613 3.492 1.00 3.26 C ATOM 370 NE ARG A 24 5.035 12.463 2.367 1.00 3.72 N ATOM 371 CZ ARG A 24 5.862 13.503 2.470 1.00 4.36 C ATOM 372 NH1 ARG A 24 6.390 13.825 3.646 1.00 4.62 N ATOM 373 NH2 ARG A 24 6.164 14.218 1.394 1.00 5.09 N ATOM 0 H ARG A 24 3.591 7.922 2.015 1.00 1.34 H new ATOM 0 HA ARG A 24 2.511 7.673 4.759 1.00 2.03 H new ATOM 0 HB2 ARG A 24 2.890 10.128 4.943 1.00 2.84 H new ATOM 0 HB3 ARG A 24 4.374 9.217 4.746 1.00 2.84 H new ATOM 0 HG2 ARG A 24 4.423 9.820 2.335 1.00 2.78 H new ATOM 0 HG3 ARG A 24 2.941 10.734 2.535 1.00 2.78 H new ATOM 0 HD2 ARG A 24 4.062 12.197 4.201 1.00 3.26 H new ATOM 0 HD3 ARG A 24 5.543 11.279 4.017 1.00 3.26 H new ATOM 0 HE ARG A 24 4.649 12.247 1.448 1.00 3.72 H new ATOM 0 HH11 ARG A 24 6.163 13.275 4.475 1.00 4.62 H new ATOM 0 HH12 ARG A 24 7.022 14.622 3.720 1.00 4.62 H new ATOM 0 HH21 ARG A 24 5.763 13.972 0.489 1.00 5.09 H new ATOM 0 HH22 ARG A 24 6.797 15.014 1.472 1.00 5.09 H new ATOM 387 N ARG A 25 1.115 9.017 2.084 1.00 0.74 N ATOM 388 CA ARG A 25 -0.205 9.261 1.478 1.00 0.67 C ATOM 389 C ARG A 25 -0.080 9.803 0.052 1.00 0.70 C ATOM 390 O ARG A 25 0.927 10.424 -0.291 1.00 1.06 O ATOM 391 CB ARG A 25 -1.054 10.220 2.325 1.00 1.35 C ATOM 392 CG ARG A 25 -2.289 9.549 2.914 1.00 2.04 C ATOM 393 CD ARG A 25 -2.886 10.348 4.058 1.00 2.43 C ATOM 394 NE ARG A 25 -4.029 9.655 4.655 1.00 2.56 N ATOM 395 CZ ARG A 25 -4.224 9.522 5.969 1.00 3.17 C ATOM 396 NH1 ARG A 25 -3.380 10.071 6.834 1.00 3.77 N ATOM 397 NH2 ARG A 25 -5.274 8.849 6.423 1.00 3.50 N ATOM 0 H ARG A 25 1.897 9.129 1.439 1.00 0.74 H new ATOM 0 HA ARG A 25 -0.710 8.296 1.441 1.00 0.67 H new ATOM 0 HB2 ARG A 25 -0.443 10.621 3.134 1.00 1.35 H new ATOM 0 HB3 ARG A 25 -1.363 11.065 1.710 1.00 1.35 H new ATOM 0 HG2 ARG A 25 -3.038 9.421 2.133 1.00 2.04 H new ATOM 0 HG3 ARG A 25 -2.025 8.553 3.268 1.00 2.04 H new ATOM 0 HD2 ARG A 25 -2.125 10.520 4.819 1.00 2.43 H new ATOM 0 HD3 ARG A 25 -3.201 11.326 3.695 1.00 2.43 H new ATOM 0 HE ARG A 25 -4.721 9.247 4.026 1.00 2.56 H new ATOM 0 HH11 ARG A 25 -2.575 10.599 6.496 1.00 3.77 H new ATOM 0 HH12 ARG A 25 -3.536 9.965 7.836 1.00 3.77 H new ATOM 0 HH21 ARG A 25 -5.935 8.432 5.767 1.00 3.50 H new ATOM 0 HH22 ARG A 25 -5.420 8.749 7.427 1.00 3.50 H new ATOM 411 N PRO A 26 -1.087 9.552 -0.806 1.00 0.83 N ATOM 412 CA PRO A 26 -2.148 8.585 -0.534 1.00 0.67 C ATOM 413 C PRO A 26 -1.737 7.195 -0.980 1.00 0.48 C ATOM 414 O PRO A 26 -1.846 6.845 -2.157 1.00 0.57 O ATOM 415 CB PRO A 26 -3.308 9.075 -1.419 1.00 0.85 C ATOM 416 CG PRO A 26 -2.829 10.345 -2.045 1.00 1.34 C ATOM 417 CD PRO A 26 -1.331 10.246 -2.064 1.00 1.20 C ATOM 0 HA PRO A 26 -2.393 8.521 0.526 1.00 0.67 H new ATOM 0 HB2 PRO A 26 -3.561 8.335 -2.178 1.00 0.85 H new ATOM 0 HB3 PRO A 26 -4.208 9.245 -0.827 1.00 0.85 H new ATOM 0 HG2 PRO A 26 -3.227 10.459 -3.053 1.00 1.34 H new ATOM 0 HG3 PRO A 26 -3.157 11.212 -1.472 1.00 1.34 H new ATOM 0 HD2 PRO A 26 -0.965 9.684 -2.923 1.00 1.20 H new ATOM 0 HD3 PRO A 26 -0.853 11.225 -2.095 1.00 1.20 H new ATOM 425 N TYR A 27 -1.325 6.390 -0.022 1.00 0.36 N ATOM 426 CA TYR A 27 -0.810 5.060 -0.287 1.00 0.34 C ATOM 427 C TYR A 27 -0.881 4.267 0.988 1.00 0.34 C ATOM 428 O TYR A 27 -0.613 4.801 2.065 1.00 0.51 O ATOM 429 CB TYR A 27 0.655 5.085 -0.763 1.00 0.37 C ATOM 430 CG TYR A 27 0.890 5.861 -2.039 1.00 0.39 C ATOM 431 CD1 TYR A 27 0.825 5.234 -3.276 1.00 0.38 C ATOM 432 CD2 TYR A 27 1.201 7.213 -2.006 1.00 0.53 C ATOM 433 CE1 TYR A 27 1.064 5.928 -4.442 1.00 0.45 C ATOM 434 CE2 TYR A 27 1.436 7.915 -3.170 1.00 0.60 C ATOM 435 CZ TYR A 27 1.274 7.304 -4.381 1.00 0.52 C ATOM 436 OH TYR A 27 1.603 7.965 -5.547 1.00 0.64 O ATOM 0 H TYR A 27 -1.338 6.640 0.967 1.00 0.36 H new ATOM 0 HA TYR A 27 -1.412 4.615 -1.079 1.00 0.34 H new ATOM 0 HB2 TYR A 27 1.272 5.514 0.026 1.00 0.37 H new ATOM 0 HB3 TYR A 27 0.993 4.059 -0.910 1.00 0.37 H new ATOM 0 HD1 TYR A 27 0.583 4.183 -3.325 1.00 0.38 H new ATOM 0 HD2 TYR A 27 1.260 7.723 -1.056 1.00 0.53 H new ATOM 0 HE1 TYR A 27 1.088 5.412 -5.391 1.00 0.45 H new ATOM 0 HE2 TYR A 27 1.748 8.948 -3.124 1.00 0.60 H new ATOM 0 HH TYR A 27 1.720 8.920 -5.360 1.00 0.64 H new ATOM 446 N TYR A 28 -1.213 3.009 0.880 1.00 0.33 N ATOM 447 CA TYR A 28 -1.262 2.163 2.048 1.00 0.35 C ATOM 448 C TYR A 28 -0.092 1.198 2.028 1.00 0.33 C ATOM 449 O TYR A 28 0.176 0.548 1.017 1.00 0.33 O ATOM 450 CB TYR A 28 -2.608 1.425 2.152 1.00 0.42 C ATOM 451 CG TYR A 28 -3.067 0.738 0.874 1.00 0.44 C ATOM 452 CD1 TYR A 28 -2.960 -0.642 0.724 1.00 0.51 C ATOM 453 CD2 TYR A 28 -3.618 1.470 -0.177 1.00 0.50 C ATOM 454 CE1 TYR A 28 -3.388 -1.266 -0.435 1.00 0.58 C ATOM 455 CE2 TYR A 28 -4.044 0.849 -1.333 1.00 0.57 C ATOM 456 CZ TYR A 28 -3.929 -0.516 -1.458 1.00 0.61 C ATOM 457 OH TYR A 28 -4.356 -1.130 -2.612 1.00 0.71 O ATOM 0 H TYR A 28 -1.453 2.547 0.003 1.00 0.33 H new ATOM 0 HA TYR A 28 -1.180 2.787 2.938 1.00 0.35 H new ATOM 0 HB2 TYR A 28 -2.535 0.678 2.942 1.00 0.42 H new ATOM 0 HB3 TYR A 28 -3.373 2.138 2.458 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -2.537 -1.234 1.523 1.00 0.51 H new ATOM 0 HD2 TYR A 28 -3.713 2.542 -0.085 1.00 0.50 H new ATOM 0 HE1 TYR A 28 -3.299 -2.337 -0.538 1.00 0.58 H new ATOM 0 HE2 TYR A 28 -4.466 1.433 -2.137 1.00 0.57 H new ATOM 0 HH TYR A 28 -4.711 -0.456 -3.229 1.00 0.71 H new ATOM 467 N TRP A 29 0.623 1.162 3.143 1.00 0.33 N ATOM 468 CA TRP A 29 1.782 0.301 3.297 1.00 0.34 C ATOM 469 C TRP A 29 1.360 -1.161 3.292 1.00 0.37 C ATOM 470 O TRP A 29 0.650 -1.627 4.188 1.00 0.40 O ATOM 471 CB TRP A 29 2.513 0.636 4.607 1.00 0.39 C ATOM 472 CG TRP A 29 3.773 -0.151 4.830 1.00 0.40 C ATOM 473 CD1 TRP A 29 5.031 0.162 4.399 1.00 0.40 C ATOM 474 CD2 TRP A 29 3.893 -1.380 5.549 1.00 0.44 C ATOM 475 NE1 TRP A 29 5.921 -0.798 4.809 1.00 0.44 N ATOM 476 CE2 TRP A 29 5.245 -1.759 5.513 1.00 0.46 C ATOM 477 CE3 TRP A 29 2.982 -2.197 6.218 1.00 0.48 C ATOM 478 CZ2 TRP A 29 5.709 -2.922 6.122 1.00 0.50 C ATOM 479 CZ3 TRP A 29 3.440 -3.351 6.820 1.00 0.53 C ATOM 480 CH2 TRP A 29 4.793 -3.705 6.769 1.00 0.54 C ATOM 0 H TRP A 29 0.415 1.729 3.965 1.00 0.33 H new ATOM 0 HA TRP A 29 2.459 0.470 2.459 1.00 0.34 H new ATOM 0 HB2 TRP A 29 2.756 1.698 4.612 1.00 0.39 H new ATOM 0 HB3 TRP A 29 1.836 0.460 5.443 1.00 0.39 H new ATOM 0 HD1 TRP A 29 5.287 1.037 3.820 1.00 0.40 H new ATOM 0 HE1 TRP A 29 6.923 -0.796 4.620 1.00 0.44 H new ATOM 0 HE3 TRP A 29 1.936 -1.931 6.264 1.00 0.48 H new ATOM 0 HZ2 TRP A 29 6.753 -3.196 6.085 1.00 0.50 H new ATOM 0 HZ3 TRP A 29 2.743 -3.992 7.339 1.00 0.53 H new ATOM 0 HH2 TRP A 29 5.120 -4.615 7.250 1.00 0.54 H new ATOM 491 N ILE A 30 1.784 -1.865 2.263 1.00 0.37 N ATOM 492 CA ILE A 30 1.557 -3.288 2.161 1.00 0.40 C ATOM 493 C ILE A 30 2.898 -4.008 2.080 1.00 0.41 C ATOM 494 O ILE A 30 3.444 -4.210 1.008 1.00 0.43 O ATOM 495 CB ILE A 30 0.691 -3.622 0.919 1.00 0.44 C ATOM 496 CG1 ILE A 30 1.195 -2.867 -0.320 1.00 0.50 C ATOM 497 CG2 ILE A 30 -0.764 -3.269 1.186 1.00 0.48 C ATOM 498 CD1 ILE A 30 0.473 -3.219 -1.596 1.00 0.72 C ATOM 0 H ILE A 30 2.295 -1.466 1.476 1.00 0.37 H new ATOM 0 HA ILE A 30 1.017 -3.624 3.046 1.00 0.40 H new ATOM 0 HB ILE A 30 0.771 -4.692 0.725 1.00 0.44 H new ATOM 0 HG12 ILE A 30 1.096 -1.796 -0.144 1.00 0.50 H new ATOM 0 HG13 ILE A 30 2.258 -3.072 -0.449 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -1.363 -3.508 0.307 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -1.127 -3.842 2.039 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -0.846 -2.204 1.403 1.00 0.48 H new ATOM 0 HD11 ILE A 30 0.890 -2.642 -2.421 1.00 0.72 H new ATOM 0 HD12 ILE A 30 0.593 -4.283 -1.800 1.00 0.72 H new ATOM 0 HD13 ILE A 30 -0.587 -2.987 -1.490 1.00 0.72 H new ATOM 510 N GLY A 31 3.401 -4.430 3.226 1.00 0.43 N ATOM 511 CA GLY A 31 4.707 -5.072 3.282 1.00 0.47 C ATOM 512 C GLY A 31 5.840 -4.155 2.831 1.00 0.41 C ATOM 513 O GLY A 31 5.637 -2.963 2.597 1.00 0.41 O ATOM 0 H GLY A 31 2.931 -4.342 4.127 1.00 0.43 H new ATOM 0 HA2 GLY A 31 4.899 -5.404 4.302 1.00 0.47 H new ATOM 0 HA3 GLY A 31 4.695 -5.963 2.654 1.00 0.47 H new ATOM 517 N THR A 32 7.040 -4.702 2.714 1.00 0.44 N ATOM 518 CA THR A 32 8.198 -3.918 2.302 1.00 0.42 C ATOM 519 C THR A 32 8.550 -4.161 0.832 1.00 0.42 C ATOM 520 O THR A 32 8.063 -5.108 0.208 1.00 0.53 O ATOM 521 CB THR A 32 9.423 -4.237 3.182 1.00 0.47 C ATOM 522 OG1 THR A 32 9.462 -5.640 3.471 1.00 0.62 O ATOM 523 CG2 THR A 32 9.388 -3.440 4.479 1.00 0.53 C ATOM 0 H THR A 32 7.239 -5.685 2.898 1.00 0.44 H new ATOM 0 HA THR A 32 7.931 -2.869 2.426 1.00 0.42 H new ATOM 0 HB THR A 32 10.321 -3.954 2.633 1.00 0.47 H new ATOM 0 HG1 THR A 32 10.243 -5.837 4.029 1.00 0.62 H new ATOM 0 HG21 THR A 32 10.264 -3.685 5.080 1.00 0.53 H new ATOM 0 HG22 THR A 32 9.391 -2.374 4.251 1.00 0.53 H new ATOM 0 HG23 THR A 32 8.485 -3.690 5.035 1.00 0.53 H new ATOM 531 N CYS A 33 9.386 -3.286 0.286 1.00 0.44 N ATOM 532 CA CYS A 33 9.845 -3.402 -1.096 1.00 0.45 C ATOM 533 C CYS A 33 11.338 -3.094 -1.133 1.00 0.53 C ATOM 534 O CYS A 33 11.923 -2.861 -0.093 1.00 0.94 O ATOM 535 CB CYS A 33 9.066 -2.449 -2.014 1.00 0.52 C ATOM 536 SG CYS A 33 9.326 -2.744 -3.797 1.00 1.07 S ATOM 0 H CYS A 33 9.764 -2.480 0.784 1.00 0.44 H new ATOM 0 HA CYS A 33 9.668 -4.414 -1.460 1.00 0.45 H new ATOM 0 HB2 CYS A 33 8.002 -2.540 -1.794 1.00 0.52 H new ATOM 0 HB3 CYS A 33 9.353 -1.424 -1.782 1.00 0.52 H new ATOM 541 N ASN A 34 11.955 -3.107 -2.311 1.00 0.51 N ATOM 542 CA ASN A 34 13.400 -2.866 -2.442 1.00 0.61 C ATOM 543 C ASN A 34 14.224 -3.995 -1.811 1.00 0.72 C ATOM 544 O ASN A 34 15.456 -3.953 -1.812 1.00 1.54 O ATOM 545 CB ASN A 34 13.806 -1.518 -1.821 1.00 0.73 C ATOM 546 CG ASN A 34 13.189 -0.326 -2.525 1.00 0.80 C ATOM 547 OD1 ASN A 34 12.875 -0.377 -3.717 1.00 1.42 O ATOM 548 ND2 ASN A 34 13.019 0.764 -1.795 1.00 0.76 N ATOM 0 H ASN A 34 11.479 -3.282 -3.196 1.00 0.51 H new ATOM 0 HA ASN A 34 13.614 -2.838 -3.510 1.00 0.61 H new ATOM 0 HB2 ASN A 34 13.511 -1.505 -0.772 1.00 0.73 H new ATOM 0 HB3 ASN A 34 14.892 -1.425 -1.848 1.00 0.73 H new ATOM 0 HD21 ASN A 34 12.616 1.601 -2.215 1.00 0.76 H new ATOM 0 HD22 ASN A 34 13.291 0.767 -0.812 1.00 0.76 H new ATOM 555 N ASN A 35 13.521 -5.003 -1.285 1.00 0.89 N ATOM 556 CA ASN A 35 14.133 -6.175 -0.649 1.00 1.02 C ATOM 557 C ASN A 35 14.876 -5.803 0.633 1.00 1.00 C ATOM 558 O ASN A 35 16.084 -5.564 0.623 1.00 1.49 O ATOM 559 CB ASN A 35 15.075 -6.906 -1.614 1.00 1.31 C ATOM 560 CG ASN A 35 14.347 -7.511 -2.799 1.00 1.98 C ATOM 561 OD1 ASN A 35 13.861 -8.641 -2.735 1.00 2.54 O ATOM 562 ND2 ASN A 35 14.277 -6.772 -3.896 1.00 2.53 N ATOM 0 H ASN A 35 12.501 -5.029 -1.289 1.00 0.89 H new ATOM 0 HA ASN A 35 13.319 -6.849 -0.383 1.00 1.02 H new ATOM 0 HB2 ASN A 35 15.831 -6.209 -1.975 1.00 1.31 H new ATOM 0 HB3 ASN A 35 15.600 -7.694 -1.075 1.00 1.31 H new ATOM 0 HD21 ASN A 35 13.808 -7.135 -4.726 1.00 2.53 H new ATOM 0 HD22 ASN A 35 14.692 -5.840 -3.911 1.00 2.53 H new ATOM 569 N GLY A 36 14.142 -5.749 1.737 1.00 0.95 N ATOM 570 CA GLY A 36 14.748 -5.493 3.033 1.00 1.12 C ATOM 571 C GLY A 36 14.364 -4.134 3.571 1.00 0.91 C ATOM 572 O GLY A 36 13.733 -4.021 4.625 1.00 1.05 O ATOM 0 H GLY A 36 13.131 -5.879 1.759 1.00 0.95 H new ATOM 0 HA2 GLY A 36 14.438 -6.264 3.738 1.00 1.12 H new ATOM 0 HA3 GLY A 36 15.833 -5.557 2.947 1.00 1.12 H new ATOM 576 N ILE A 37 14.758 -3.105 2.844 1.00 0.76 N ATOM 577 CA ILE A 37 14.351 -1.743 3.147 1.00 0.74 C ATOM 578 C ILE A 37 13.041 -1.451 2.425 1.00 0.92 C ATOM 579 O ILE A 37 12.179 -2.323 2.361 1.00 1.87 O ATOM 580 CB ILE A 37 15.425 -0.707 2.725 1.00 0.82 C ATOM 581 CG1 ILE A 37 16.655 -1.379 2.095 1.00 1.12 C ATOM 582 CG2 ILE A 37 15.838 0.134 3.921 1.00 1.32 C ATOM 583 CD1 ILE A 37 16.476 -1.734 0.632 1.00 1.36 C ATOM 0 H ILE A 37 15.367 -3.188 2.030 1.00 0.76 H new ATOM 0 HA ILE A 37 14.223 -1.655 4.226 1.00 0.74 H new ATOM 0 HB ILE A 37 14.981 -0.062 1.966 1.00 0.82 H new ATOM 0 HG12 ILE A 37 17.512 -0.714 2.195 1.00 1.12 H new ATOM 0 HG13 ILE A 37 16.888 -2.286 2.653 1.00 1.12 H new ATOM 0 HG21 ILE A 37 16.592 0.858 3.613 1.00 1.32 H new ATOM 0 HG22 ILE A 37 14.968 0.661 4.313 1.00 1.32 H new ATOM 0 HG23 ILE A 37 16.250 -0.513 4.696 1.00 1.32 H new ATOM 0 HD11 ILE A 37 17.385 -2.204 0.258 1.00 1.36 H new ATOM 0 HD12 ILE A 37 15.640 -2.425 0.525 1.00 1.36 H new ATOM 0 HD13 ILE A 37 16.274 -0.828 0.060 1.00 1.36 H new ATOM 595 N GLY A 38 12.882 -0.225 1.919 1.00 0.49 N ATOM 596 CA GLY A 38 11.782 0.092 1.034 1.00 0.67 C ATOM 597 C GLY A 38 10.413 -0.109 1.640 1.00 0.51 C ATOM 598 O GLY A 38 10.261 -0.584 2.765 1.00 0.79 O ATOM 0 H GLY A 38 13.507 0.558 2.113 1.00 0.49 H new ATOM 0 HA2 GLY A 38 11.876 1.130 0.716 1.00 0.67 H new ATOM 0 HA3 GLY A 38 11.863 -0.524 0.139 1.00 0.67 H new ATOM 602 N SER A 39 9.409 0.263 0.890 1.00 0.39 N ATOM 603 CA SER A 39 8.052 0.087 1.317 1.00 0.42 C ATOM 604 C SER A 39 7.193 -0.303 0.132 1.00 0.41 C ATOM 605 O SER A 39 7.130 0.414 -0.871 1.00 0.50 O ATOM 606 CB SER A 39 7.553 1.375 1.964 1.00 0.46 C ATOM 607 OG SER A 39 7.482 2.433 1.031 1.00 1.25 O ATOM 0 H SER A 39 9.511 0.694 -0.029 1.00 0.39 H new ATOM 0 HA SER A 39 7.993 -0.712 2.056 1.00 0.42 H new ATOM 0 HB2 SER A 39 6.568 1.206 2.399 1.00 0.46 H new ATOM 0 HB3 SER A 39 8.219 1.654 2.781 1.00 0.46 H new ATOM 0 HG SER A 39 6.575 2.484 0.663 1.00 1.25 H new ATOM 613 N CYS A 40 6.581 -1.461 0.218 1.00 0.40 N ATOM 614 CA CYS A 40 5.643 -1.875 -0.794 1.00 0.41 C ATOM 615 C CYS A 40 4.321 -1.229 -0.465 1.00 0.38 C ATOM 616 O CYS A 40 3.774 -1.435 0.611 1.00 0.47 O ATOM 617 CB CYS A 40 5.518 -3.401 -0.834 1.00 0.50 C ATOM 618 SG CYS A 40 4.327 -4.034 -2.063 1.00 0.87 S ATOM 0 H CYS A 40 6.716 -2.130 0.976 1.00 0.40 H new ATOM 0 HA CYS A 40 5.983 -1.565 -1.782 1.00 0.41 H new ATOM 0 HB2 CYS A 40 6.499 -3.827 -1.045 1.00 0.50 H new ATOM 0 HB3 CYS A 40 5.223 -3.754 0.154 1.00 0.50 H new ATOM 623 N CYS A 41 3.856 -0.378 -1.346 1.00 0.39 N ATOM 624 CA CYS A 41 2.622 0.323 -1.118 1.00 0.42 C ATOM 625 C CYS A 41 1.793 0.248 -2.380 1.00 0.52 C ATOM 626 O CYS A 41 2.284 -0.187 -3.425 1.00 1.02 O ATOM 627 CB CYS A 41 2.910 1.784 -0.760 1.00 0.50 C ATOM 628 SG CYS A 41 4.539 2.052 0.020 1.00 0.89 S ATOM 0 H CYS A 41 4.316 -0.155 -2.229 1.00 0.39 H new ATOM 0 HA CYS A 41 2.079 -0.131 -0.290 1.00 0.42 H new ATOM 0 HB2 CYS A 41 2.849 2.388 -1.665 1.00 0.50 H new ATOM 0 HB3 CYS A 41 2.132 2.142 -0.085 1.00 0.50 H new ATOM 633 N ALA A 42 0.544 0.636 -2.305 1.00 0.37 N ATOM 634 CA ALA A 42 -0.241 0.748 -3.507 1.00 0.42 C ATOM 635 C ALA A 42 -1.060 2.014 -3.494 1.00 0.38 C ATOM 636 O ALA A 42 -1.533 2.453 -2.443 1.00 0.40 O ATOM 637 CB ALA A 42 -1.093 -0.498 -3.719 1.00 0.55 C ATOM 0 H ALA A 42 0.057 0.875 -1.441 1.00 0.37 H new ATOM 0 HA ALA A 42 0.434 0.815 -4.360 1.00 0.42 H new ATOM 0 HB1 ALA A 42 -1.676 -0.389 -4.633 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -0.446 -1.371 -3.804 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -1.767 -0.627 -2.872 1.00 0.55 H new ATOM 643 N ARG A 43 -1.169 2.624 -4.670 1.00 0.39 N ATOM 644 CA ARG A 43 -1.853 3.893 -4.817 1.00 0.40 C ATOM 645 C ARG A 43 -3.309 3.771 -4.421 1.00 0.41 C ATOM 646 O ARG A 43 -4.077 3.022 -5.030 1.00 0.46 O ATOM 647 CB ARG A 43 -1.754 4.404 -6.252 1.00 0.48 C ATOM 648 CG ARG A 43 -2.402 5.764 -6.444 1.00 1.10 C ATOM 649 CD ARG A 43 -2.430 6.168 -7.904 1.00 1.40 C ATOM 650 NE ARG A 43 -3.176 5.213 -8.723 1.00 2.15 N ATOM 651 CZ ARG A 43 -2.989 5.048 -10.031 1.00 2.88 C ATOM 652 NH1 ARG A 43 -2.075 5.770 -10.672 1.00 3.08 N ATOM 653 NH2 ARG A 43 -3.715 4.155 -10.694 1.00 3.86 N ATOM 0 H ARG A 43 -0.787 2.251 -5.539 1.00 0.39 H new ATOM 0 HA ARG A 43 -1.365 4.607 -4.154 1.00 0.40 H new ATOM 0 HB2 ARG A 43 -0.704 4.464 -6.539 1.00 0.48 H new ATOM 0 HB3 ARG A 43 -2.226 3.685 -6.921 1.00 0.48 H new ATOM 0 HG2 ARG A 43 -3.419 5.741 -6.053 1.00 1.10 H new ATOM 0 HG3 ARG A 43 -1.856 6.512 -5.869 1.00 1.10 H new ATOM 0 HD2 ARG A 43 -2.881 7.156 -7.998 1.00 1.40 H new ATOM 0 HD3 ARG A 43 -1.409 6.246 -8.278 1.00 1.40 H new ATOM 0 HE ARG A 43 -3.883 4.638 -8.264 1.00 2.15 H new ATOM 0 HH11 ARG A 43 -1.515 6.453 -10.162 1.00 3.08 H new ATOM 0 HH12 ARG A 43 -1.934 5.641 -11.674 1.00 3.08 H new ATOM 0 HH21 ARG A 43 -4.413 3.598 -10.201 1.00 3.86 H new ATOM 0 HH22 ARG A 43 -3.574 4.026 -11.696 1.00 3.86 H new ATOM 667 N GLY A 44 -3.668 4.493 -3.386 1.00 0.44 N ATOM 668 CA GLY A 44 -5.038 4.525 -2.942 1.00 0.50 C ATOM 669 C GLY A 44 -5.141 4.373 -1.456 1.00 0.76 C ATOM 670 O GLY A 44 -4.235 4.776 -0.725 1.00 1.54 O ATOM 0 H GLY A 44 -3.028 5.066 -2.836 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -5.497 5.466 -3.244 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -5.597 3.727 -3.429 1.00 0.50 H new ATOM 674 N TRP A 45 -6.230 3.791 -0.999 1.00 0.65 N ATOM 675 CA TRP A 45 -6.422 3.603 0.418 1.00 0.99 C ATOM 676 C TRP A 45 -7.308 2.409 0.696 1.00 1.09 C ATOM 677 O TRP A 45 -8.421 2.311 0.177 1.00 1.30 O ATOM 678 CB TRP A 45 -7.027 4.853 1.054 1.00 1.43 C ATOM 679 CG TRP A 45 -6.778 4.906 2.522 1.00 1.21 C ATOM 680 CD1 TRP A 45 -7.692 4.790 3.528 1.00 1.42 C ATOM 681 CD2 TRP A 45 -5.507 5.060 3.144 1.00 1.01 C ATOM 682 NE1 TRP A 45 -7.059 4.879 4.745 1.00 1.36 N ATOM 683 CE2 TRP A 45 -5.714 5.041 4.533 1.00 1.20 C ATOM 684 CE3 TRP A 45 -4.212 5.215 2.654 1.00 0.99 C ATOM 685 CZ2 TRP A 45 -4.668 5.169 5.440 1.00 1.46 C ATOM 686 CZ3 TRP A 45 -3.174 5.344 3.556 1.00 1.31 C ATOM 687 CH2 TRP A 45 -3.408 5.319 4.935 1.00 1.55 C ATOM 0 H TRP A 45 -6.989 3.443 -1.585 1.00 0.65 H new ATOM 0 HA TRP A 45 -5.442 3.419 0.859 1.00 0.99 H new ATOM 0 HB2 TRP A 45 -6.606 5.741 0.582 1.00 1.43 H new ATOM 0 HB3 TRP A 45 -8.101 4.872 0.867 1.00 1.43 H new ATOM 0 HD1 TRP A 45 -8.754 4.649 3.389 1.00 1.42 H new ATOM 0 HE1 TRP A 45 -7.515 4.832 5.656 1.00 1.36 H new ATOM 0 HE3 TRP A 45 -4.024 5.234 1.591 1.00 0.99 H new ATOM 0 HZ2 TRP A 45 -4.845 5.150 6.505 1.00 1.46 H new ATOM 0 HZ3 TRP A 45 -2.165 5.466 3.191 1.00 1.31 H new ATOM 0 HH2 TRP A 45 -2.575 5.420 5.615 1.00 1.55 H new ATOM 698 N ARG A 46 -6.796 1.482 1.482 1.00 1.37 N ATOM 699 CA ARG A 46 -7.614 0.408 1.998 1.00 1.74 C ATOM 700 C ARG A 46 -7.931 0.647 3.463 1.00 2.07 C ATOM 701 O ARG A 46 -7.073 1.086 4.227 1.00 2.48 O ATOM 702 CB ARG A 46 -6.921 -0.937 1.819 1.00 2.09 C ATOM 703 CG ARG A 46 -7.627 -2.083 2.529 1.00 2.17 C ATOM 704 CD ARG A 46 -6.889 -3.399 2.368 1.00 2.21 C ATOM 705 NE ARG A 46 -6.903 -3.888 0.991 1.00 2.18 N ATOM 706 CZ ARG A 46 -6.855 -5.179 0.666 1.00 2.83 C ATOM 707 NH1 ARG A 46 -6.899 -6.107 1.613 1.00 3.53 N ATOM 708 NH2 ARG A 46 -6.795 -5.546 -0.608 1.00 3.25 N ATOM 0 H ARG A 46 -5.820 1.453 1.775 1.00 1.37 H new ATOM 0 HA ARG A 46 -8.547 0.388 1.434 1.00 1.74 H new ATOM 0 HB2 ARG A 46 -6.856 -1.164 0.755 1.00 2.09 H new ATOM 0 HB3 ARG A 46 -5.900 -0.863 2.192 1.00 2.09 H new ATOM 0 HG2 ARG A 46 -7.721 -1.848 3.589 1.00 2.17 H new ATOM 0 HG3 ARG A 46 -8.638 -2.185 2.134 1.00 2.17 H new ATOM 0 HD2 ARG A 46 -5.857 -3.274 2.695 1.00 2.21 H new ATOM 0 HD3 ARG A 46 -7.341 -4.147 3.019 1.00 2.21 H new ATOM 0 HE ARG A 46 -6.952 -3.203 0.237 1.00 2.18 H new ATOM 0 HH11 ARG A 46 -6.970 -5.833 2.593 1.00 3.53 H new ATOM 0 HH12 ARG A 46 -6.862 -7.095 1.361 1.00 3.53 H new ATOM 0 HH21 ARG A 46 -6.785 -4.838 -1.343 1.00 3.25 H new ATOM 0 HH22 ARG A 46 -6.758 -6.536 -0.852 1.00 3.25 H new ATOM 722 N SER A 47 -9.166 0.344 3.825 1.00 2.31 N ATOM 723 CA SER A 47 -9.665 0.509 5.185 1.00 2.87 C ATOM 724 C SER A 47 -9.646 1.987 5.589 1.00 3.50 C ATOM 725 O SER A 47 -8.802 2.380 6.427 1.00 4.01 O ATOM 726 CB SER A 47 -8.850 -0.347 6.162 1.00 2.99 C ATOM 727 OG SER A 47 -9.571 -0.613 7.356 1.00 3.44 O ATOM 728 OXT SER A 47 -10.483 2.750 5.060 1.00 3.91 O ATOM 0 H SER A 47 -9.861 -0.028 3.177 1.00 2.31 H new ATOM 0 HA SER A 47 -10.699 0.167 5.222 1.00 2.87 H new ATOM 0 HB2 SER A 47 -8.580 -1.288 5.683 1.00 2.99 H new ATOM 0 HB3 SER A 47 -7.919 0.165 6.406 1.00 2.99 H new ATOM 0 HG SER A 47 -9.022 -1.162 7.954 1.00 3.44 H new