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= 0.0164 USER MOD Single : A 15 ASN : amide:sc= -0.548 K(o=-0.55,f=-1.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= -0.025 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00514 USER MOD Single : A 34 ASN : amide:sc= -3.68! K(o=-3.7!,f=-1.4) USER MOD Single : A 35 ASN : amide:sc= -0.0771 X(o=-0.077,f=-0.077) USER MOD Single : A 39 SER OG : rot 124:sc= -0.941! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N ILE A 8 -6.854 -5.844 4.213 1.00 2.69 N ATOM 122 CA ILE A 8 -5.542 -5.253 4.057 1.00 2.58 C ATOM 123 C ILE A 8 -4.469 -6.269 4.421 1.00 2.13 C ATOM 124 O ILE A 8 -4.397 -6.729 5.564 1.00 2.28 O ATOM 125 CB ILE A 8 -5.397 -4.006 4.952 1.00 3.30 C ATOM 126 CG1 ILE A 8 -6.509 -3.002 4.638 1.00 3.82 C ATOM 127 CG2 ILE A 8 -4.026 -3.366 4.763 1.00 3.86 C ATOM 128 CD1 ILE A 8 -6.556 -1.826 5.587 1.00 4.18 C ATOM 0 HA ILE A 8 -5.422 -4.953 3.016 1.00 2.58 H new ATOM 0 HB ILE A 8 -5.487 -4.312 5.994 1.00 3.30 H new ATOM 0 HG12 ILE A 8 -6.375 -2.632 3.622 1.00 3.82 H new ATOM 0 HG13 ILE A 8 -7.469 -3.517 4.665 1.00 3.82 H new ATOM 0 HG21 ILE A 8 -3.943 -2.488 5.403 1.00 3.86 H new ATOM 0 HG22 ILE A 8 -3.250 -4.083 5.029 1.00 3.86 H new ATOM 0 HG23 ILE A 8 -3.904 -3.069 3.721 1.00 3.86 H new ATOM 0 HD11 ILE A 8 -7.369 -1.159 5.300 1.00 4.18 H new ATOM 0 HD12 ILE A 8 -6.722 -2.185 6.603 1.00 4.18 H new ATOM 0 HD13 ILE A 8 -5.611 -1.285 5.543 1.00 4.18 H new ATOM 140 N ASP A 9 -3.659 -6.640 3.449 1.00 2.04 N ATOM 141 CA ASP A 9 -2.594 -7.600 3.684 1.00 1.78 C ATOM 142 C ASP A 9 -1.282 -7.069 3.137 1.00 1.48 C ATOM 143 O ASP A 9 -1.268 -6.095 2.394 1.00 1.71 O ATOM 144 CB ASP A 9 -2.906 -8.960 3.052 1.00 2.14 C ATOM 145 CG ASP A 9 -2.281 -10.102 3.828 1.00 2.77 C ATOM 146 OD1 ASP A 9 -1.053 -10.316 3.708 1.00 3.25 O ATOM 147 OD2 ASP A 9 -3.014 -10.791 4.567 1.00 3.14 O ATOM 0 H ASP A 9 -3.716 -6.294 2.491 1.00 2.04 H new ATOM 0 HA ASP A 9 -2.511 -7.742 4.762 1.00 1.78 H new ATOM 0 HB2 ASP A 9 -3.986 -9.100 3.007 1.00 2.14 H new ATOM 0 HB3 ASP A 9 -2.540 -8.976 2.025 1.00 2.14 H new ATOM 152 N THR A 10 -0.195 -7.701 3.535 1.00 1.31 N ATOM 153 CA THR A 10 1.139 -7.363 3.063 1.00 1.13 C ATOM 154 C THR A 10 1.271 -7.461 1.537 1.00 0.97 C ATOM 155 O THR A 10 0.299 -7.733 0.826 1.00 1.16 O ATOM 156 CB THR A 10 2.183 -8.262 3.736 1.00 1.34 C ATOM 157 OG1 THR A 10 1.717 -9.622 3.763 1.00 1.57 O ATOM 158 CG2 THR A 10 2.465 -7.773 5.147 1.00 1.72 C ATOM 0 H THR A 10 -0.211 -8.472 4.202 1.00 1.31 H new ATOM 0 HA THR A 10 1.316 -6.322 3.335 1.00 1.13 H new ATOM 0 HB THR A 10 3.109 -8.219 3.162 1.00 1.34 H new ATOM 0 HG1 THR A 10 2.390 -10.190 4.193 1.00 1.57 H new ATOM 0 HG21 THR A 10 3.208 -8.419 5.614 1.00 1.72 H new ATOM 0 HG22 THR A 10 2.845 -6.752 5.109 1.00 1.72 H new ATOM 0 HG23 THR A 10 1.545 -7.796 5.731 1.00 1.72 H new ATOM 166 N CYS A 11 2.497 -7.222 1.060 1.00 0.87 N ATOM 167 CA CYS A 11 2.823 -7.077 -0.368 1.00 0.81 C ATOM 168 C CYS A 11 2.441 -8.306 -1.206 1.00 0.91 C ATOM 169 O CYS A 11 2.735 -8.363 -2.401 1.00 1.04 O ATOM 170 CB CYS A 11 4.322 -6.791 -0.506 1.00 0.89 C ATOM 171 SG CYS A 11 4.870 -6.271 -2.168 1.00 1.00 S ATOM 0 H CYS A 11 3.310 -7.121 1.667 1.00 0.87 H new ATOM 0 HA CYS A 11 2.232 -6.248 -0.757 1.00 0.81 H new ATOM 0 HB2 CYS A 11 4.593 -6.013 0.207 1.00 0.89 H new ATOM 0 HB3 CYS A 11 4.873 -7.688 -0.224 1.00 0.89 H new ATOM 176 N ARG A 12 1.804 -9.291 -0.581 1.00 1.00 N ATOM 177 CA ARG A 12 1.162 -10.369 -1.316 1.00 1.18 C ATOM 178 C ARG A 12 0.130 -9.764 -2.277 1.00 1.18 C ATOM 179 O ARG A 12 -0.128 -10.299 -3.356 1.00 1.33 O ATOM 180 CB ARG A 12 0.526 -11.376 -0.360 1.00 1.40 C ATOM 181 CG ARG A 12 -0.888 -11.056 0.065 1.00 1.59 C ATOM 182 CD ARG A 12 -1.483 -12.248 0.772 1.00 2.13 C ATOM 183 NE ARG A 12 -0.928 -12.426 2.112 1.00 2.71 N ATOM 184 CZ ARG A 12 -0.408 -13.565 2.567 1.00 3.42 C ATOM 185 NH1 ARG A 12 -0.322 -14.629 1.779 1.00 3.70 N ATOM 186 NH2 ARG A 12 0.035 -13.633 3.814 1.00 4.23 N ATOM 0 H ARG A 12 1.720 -9.363 0.433 1.00 1.00 H new ATOM 0 HA ARG A 12 1.905 -10.916 -1.896 1.00 1.18 H new ATOM 0 HB2 ARG A 12 0.532 -12.357 -0.835 1.00 1.40 H new ATOM 0 HB3 ARG A 12 1.148 -11.449 0.532 1.00 1.40 H new ATOM 0 HG2 ARG A 12 -0.893 -10.189 0.725 1.00 1.59 H new ATOM 0 HG3 ARG A 12 -1.491 -10.798 -0.806 1.00 1.59 H new ATOM 0 HD2 ARG A 12 -2.564 -12.126 0.841 1.00 2.13 H new ATOM 0 HD3 ARG A 12 -1.301 -13.147 0.182 1.00 2.13 H new ATOM 0 HE ARG A 12 -0.940 -11.624 2.742 1.00 2.71 H new ATOM 0 HH11 ARG A 12 -0.655 -14.579 0.816 1.00 3.70 H new ATOM 0 HH12 ARG A 12 0.078 -15.497 2.136 1.00 3.70 H new ATOM 0 HH21 ARG A 12 -0.023 -12.815 4.421 1.00 4.23 H new ATOM 0 HH22 ARG A 12 0.434 -14.503 4.167 1.00 4.23 H new ATOM 200 N LEU A 13 -0.451 -8.635 -1.866 1.00 1.16 N ATOM 201 CA LEU A 13 -1.133 -7.743 -2.785 1.00 1.26 C ATOM 202 C LEU A 13 -0.090 -6.772 -3.309 1.00 1.15 C ATOM 203 O LEU A 13 0.577 -6.112 -2.523 1.00 1.77 O ATOM 204 CB LEU A 13 -2.268 -6.975 -2.095 1.00 1.81 C ATOM 205 CG LEU A 13 -3.597 -7.727 -1.942 1.00 2.19 C ATOM 206 CD1 LEU A 13 -4.046 -8.298 -3.278 1.00 2.66 C ATOM 207 CD2 LEU A 13 -3.483 -8.828 -0.903 1.00 2.43 C ATOM 0 H LEU A 13 -0.458 -8.322 -0.895 1.00 1.16 H new ATOM 0 HA LEU A 13 -1.589 -8.317 -3.592 1.00 1.26 H new ATOM 0 HB2 LEU A 13 -1.927 -6.676 -1.104 1.00 1.81 H new ATOM 0 HB3 LEU A 13 -2.454 -6.060 -2.657 1.00 1.81 H new ATOM 0 HG LEU A 13 -4.349 -7.016 -1.600 1.00 2.19 H new ATOM 0 HD11 LEU A 13 -4.990 -8.827 -3.149 1.00 2.66 H new ATOM 0 HD12 LEU A 13 -4.180 -7.487 -3.994 1.00 2.66 H new ATOM 0 HD13 LEU A 13 -3.290 -8.990 -3.651 1.00 2.66 H new ATOM 0 HD21 LEU A 13 -4.439 -9.345 -0.814 1.00 2.43 H new ATOM 0 HD22 LEU A 13 -2.713 -9.537 -1.208 1.00 2.43 H new ATOM 0 HD23 LEU A 13 -3.215 -8.393 0.060 1.00 2.43 H new ATOM 219 N ARG A 14 0.100 -6.716 -4.612 1.00 1.25 N ATOM 220 CA ARG A 14 1.222 -6.008 -5.154 1.00 1.71 C ATOM 221 C ARG A 14 0.827 -5.050 -6.289 1.00 1.56 C ATOM 222 O ARG A 14 -0.312 -5.057 -6.762 1.00 1.81 O ATOM 223 CB ARG A 14 2.195 -7.064 -5.657 1.00 2.95 C ATOM 224 CG ARG A 14 3.402 -6.493 -6.331 1.00 3.75 C ATOM 225 CD ARG A 14 4.367 -5.872 -5.340 1.00 4.17 C ATOM 226 NE ARG A 14 5.504 -5.255 -6.019 1.00 5.09 N ATOM 227 CZ ARG A 14 6.716 -5.115 -5.483 1.00 6.02 C ATOM 228 NH1 ARG A 14 6.956 -5.531 -4.246 1.00 6.22 N ATOM 229 NH2 ARG A 14 7.685 -4.554 -6.191 1.00 7.01 N ATOM 0 H ARG A 14 -0.509 -7.152 -5.304 1.00 1.25 H new ATOM 0 HA ARG A 14 1.668 -5.379 -4.384 1.00 1.71 H new ATOM 0 HB2 ARG A 14 2.516 -7.680 -4.817 1.00 2.95 H new ATOM 0 HB3 ARG A 14 1.676 -7.721 -6.355 1.00 2.95 H new ATOM 0 HG2 ARG A 14 3.911 -7.279 -6.889 1.00 3.75 H new ATOM 0 HG3 ARG A 14 3.091 -5.739 -7.054 1.00 3.75 H new ATOM 0 HD2 ARG A 14 3.847 -5.122 -4.744 1.00 4.17 H new ATOM 0 HD3 ARG A 14 4.724 -6.636 -4.650 1.00 4.17 H new ATOM 0 HE ARG A 14 5.360 -4.908 -6.967 1.00 5.09 H new ATOM 0 HH11 ARG A 14 6.210 -5.961 -3.699 1.00 6.22 H new ATOM 0 HH12 ARG A 14 7.886 -5.421 -3.842 1.00 6.22 H new ATOM 0 HH21 ARG A 14 7.501 -4.232 -7.141 1.00 7.01 H new ATOM 0 HH22 ARG A 14 8.615 -4.444 -5.786 1.00 7.01 H new ATOM 243 N ASN A 15 1.801 -4.225 -6.691 1.00 1.99 N ATOM 244 CA ASN A 15 1.732 -3.398 -7.893 1.00 2.18 C ATOM 245 C ASN A 15 0.778 -2.234 -7.751 1.00 1.42 C ATOM 246 O ASN A 15 -0.252 -2.169 -8.421 1.00 1.86 O ATOM 247 CB ASN A 15 1.370 -4.232 -9.128 1.00 3.04 C ATOM 248 CG ASN A 15 2.498 -5.149 -9.560 1.00 3.72 C ATOM 249 OD1 ASN A 15 3.674 -4.847 -9.349 1.00 4.04 O ATOM 250 ND2 ASN A 15 2.153 -6.272 -10.166 1.00 4.38 N ATOM 0 H ASN A 15 2.675 -4.114 -6.177 1.00 1.99 H new ATOM 0 HA ASN A 15 2.731 -2.984 -8.029 1.00 2.18 H new ATOM 0 HB2 ASN A 15 0.483 -4.828 -8.913 1.00 3.04 H new ATOM 0 HB3 ASN A 15 1.113 -3.565 -9.951 1.00 3.04 H new ATOM 0 HD21 ASN A 15 2.872 -6.925 -10.478 1.00 4.38 H new ATOM 0 HD22 ASN A 15 1.168 -6.486 -10.322 1.00 4.38 H new ATOM 257 N GLY A 16 1.124 -1.308 -6.873 1.00 0.94 N ATOM 258 CA GLY A 16 0.433 -0.047 -6.860 1.00 1.11 C ATOM 259 C GLY A 16 1.402 1.119 -6.854 1.00 1.12 C ATOM 260 O GLY A 16 1.204 2.067 -7.602 1.00 1.70 O ATOM 0 H GLY A 16 1.863 -1.408 -6.178 1.00 0.94 H new ATOM 0 HA2 GLY A 16 -0.216 0.022 -7.733 1.00 1.11 H new ATOM 0 HA3 GLY A 16 -0.209 0.008 -5.981 1.00 1.11 H new ATOM 264 N ILE A 17 2.409 1.060 -5.967 1.00 0.60 N ATOM 265 CA ILE A 17 3.663 1.832 -6.074 1.00 0.52 C ATOM 266 C ILE A 17 4.684 1.317 -5.046 1.00 0.41 C ATOM 267 O ILE A 17 4.343 1.117 -3.882 1.00 0.59 O ATOM 268 CB ILE A 17 3.502 3.378 -5.918 1.00 0.60 C ATOM 269 CG1 ILE A 17 3.153 4.028 -7.265 1.00 0.90 C ATOM 270 CG2 ILE A 17 4.785 3.991 -5.372 1.00 0.65 C ATOM 271 CD1 ILE A 17 3.091 5.541 -7.231 1.00 1.05 C ATOM 0 H ILE A 17 2.376 0.464 -5.140 1.00 0.60 H new ATOM 0 HA ILE A 17 4.013 1.672 -7.094 1.00 0.52 H new ATOM 0 HB ILE A 17 2.688 3.564 -5.217 1.00 0.60 H new ATOM 0 HG12 ILE A 17 3.893 3.723 -8.005 1.00 0.90 H new ATOM 0 HG13 ILE A 17 2.190 3.644 -7.601 1.00 0.90 H new ATOM 0 HG21 ILE A 17 4.658 5.069 -5.269 1.00 0.65 H new ATOM 0 HG22 ILE A 17 5.010 3.557 -4.398 1.00 0.65 H new ATOM 0 HG23 ILE A 17 5.607 3.787 -6.058 1.00 0.65 H new ATOM 0 HD11 ILE A 17 2.839 5.917 -8.222 1.00 1.05 H new ATOM 0 HD12 ILE A 17 2.330 5.858 -6.518 1.00 1.05 H new ATOM 0 HD13 ILE A 17 4.060 5.938 -6.928 1.00 1.05 H new ATOM 283 N CYS A 18 5.923 1.110 -5.461 1.00 0.42 N ATOM 284 CA CYS A 18 6.995 0.789 -4.528 1.00 0.38 C ATOM 285 C CYS A 18 7.775 2.055 -4.173 1.00 0.33 C ATOM 286 O CYS A 18 8.266 2.761 -5.057 1.00 0.39 O ATOM 287 CB CYS A 18 7.924 -0.263 -5.138 1.00 0.46 C ATOM 288 SG CYS A 18 9.515 -0.458 -4.280 1.00 1.28 S ATOM 0 H CYS A 18 6.213 1.158 -6.438 1.00 0.42 H new ATOM 0 HA CYS A 18 6.563 0.380 -3.615 1.00 0.38 H new ATOM 0 HB2 CYS A 18 7.409 -1.224 -5.143 1.00 0.46 H new ATOM 0 HB3 CYS A 18 8.117 0.001 -6.178 1.00 0.46 H new ATOM 293 N PHE A 19 7.865 2.352 -2.883 1.00 0.29 N ATOM 294 CA PHE A 19 8.590 3.525 -2.417 1.00 0.28 C ATOM 295 C PHE A 19 9.911 3.132 -1.785 1.00 0.31 C ATOM 296 O PHE A 19 9.954 2.272 -0.910 1.00 0.45 O ATOM 297 CB PHE A 19 7.767 4.295 -1.381 1.00 0.32 C ATOM 298 CG PHE A 19 6.792 5.269 -1.962 1.00 0.38 C ATOM 299 CD1 PHE A 19 5.485 4.896 -2.193 1.00 0.45 C ATOM 300 CD2 PHE A 19 7.182 6.561 -2.270 1.00 0.55 C ATOM 301 CE1 PHE A 19 4.576 5.792 -2.717 1.00 0.55 C ATOM 302 CE2 PHE A 19 6.281 7.464 -2.796 1.00 0.67 C ATOM 303 CZ PHE A 19 4.975 7.079 -3.021 1.00 0.64 C ATOM 0 H PHE A 19 7.444 1.795 -2.140 1.00 0.29 H new ATOM 0 HA PHE A 19 8.775 4.157 -3.286 1.00 0.28 H new ATOM 0 HB2 PHE A 19 7.223 3.580 -0.764 1.00 0.32 H new ATOM 0 HB3 PHE A 19 8.448 4.832 -0.721 1.00 0.32 H new ATOM 0 HD1 PHE A 19 5.169 3.890 -1.961 1.00 0.45 H new ATOM 0 HD2 PHE A 19 8.203 6.866 -2.097 1.00 0.55 H new ATOM 0 HE1 PHE A 19 3.554 5.488 -2.889 1.00 0.55 H new ATOM 0 HE2 PHE A 19 6.597 8.470 -3.031 1.00 0.67 H new ATOM 0 HZ PHE A 19 4.267 7.782 -3.434 1.00 0.64 H new ATOM 313 N PRO A 20 11.015 3.735 -2.223 1.00 0.32 N ATOM 314 CA PRO A 20 12.269 3.631 -1.499 1.00 0.37 C ATOM 315 C PRO A 20 12.212 4.505 -0.248 1.00 0.38 C ATOM 316 O PRO A 20 12.422 5.718 -0.303 1.00 0.44 O ATOM 317 CB PRO A 20 13.303 4.133 -2.504 1.00 0.45 C ATOM 318 CG PRO A 20 12.550 5.052 -3.405 1.00 0.48 C ATOM 319 CD PRO A 20 11.136 4.534 -3.456 1.00 0.44 C ATOM 0 HA PRO A 20 12.501 2.625 -1.150 1.00 0.37 H new ATOM 0 HB2 PRO A 20 14.120 4.653 -2.004 1.00 0.45 H new ATOM 0 HB3 PRO A 20 13.745 3.307 -3.062 1.00 0.45 H new ATOM 0 HG2 PRO A 20 12.576 6.074 -3.027 1.00 0.48 H new ATOM 0 HG3 PRO A 20 12.993 5.069 -4.401 1.00 0.48 H new ATOM 0 HD2 PRO A 20 10.411 5.348 -3.479 1.00 0.44 H new ATOM 0 HD3 PRO A 20 10.963 3.928 -4.345 1.00 0.44 H new ATOM 327 N GLY A 21 11.913 3.874 0.873 1.00 0.41 N ATOM 328 CA GLY A 21 11.645 4.599 2.095 1.00 0.49 C ATOM 329 C GLY A 21 10.393 4.082 2.778 1.00 0.49 C ATOM 330 O GLY A 21 10.296 2.887 3.061 1.00 0.59 O ATOM 0 H GLY A 21 11.850 2.860 0.959 1.00 0.41 H new ATOM 0 HA2 GLY A 21 12.496 4.505 2.770 1.00 0.49 H new ATOM 0 HA3 GLY A 21 11.529 5.660 1.873 1.00 0.49 H new ATOM 334 N ILE A 22 9.435 4.969 3.039 1.00 0.49 N ATOM 335 CA ILE A 22 8.173 4.580 3.676 1.00 0.53 C ATOM 336 C ILE A 22 6.992 5.361 3.103 1.00 0.49 C ATOM 337 O ILE A 22 7.129 6.523 2.718 1.00 0.68 O ATOM 338 CB ILE A 22 8.199 4.791 5.208 1.00 0.76 C ATOM 339 CG1 ILE A 22 8.721 6.187 5.558 1.00 0.90 C ATOM 340 CG2 ILE A 22 9.027 3.713 5.890 1.00 0.92 C ATOM 341 CD1 ILE A 22 8.667 6.500 7.038 1.00 1.20 C ATOM 0 H ILE A 22 9.506 5.963 2.820 1.00 0.49 H new ATOM 0 HA ILE A 22 8.052 3.517 3.465 1.00 0.53 H new ATOM 0 HB ILE A 22 7.176 4.713 5.577 1.00 0.76 H new ATOM 0 HG12 ILE A 22 9.751 6.278 5.213 1.00 0.90 H new ATOM 0 HG13 ILE A 22 8.137 6.931 5.016 1.00 0.90 H new ATOM 0 HG21 ILE A 22 9.030 3.883 6.967 1.00 0.92 H new ATOM 0 HG22 ILE A 22 8.596 2.735 5.678 1.00 0.92 H new ATOM 0 HG23 ILE A 22 10.050 3.748 5.514 1.00 0.92 H new ATOM 0 HD11 ILE A 22 9.052 7.505 7.212 1.00 1.20 H new ATOM 0 HD12 ILE A 22 7.635 6.442 7.385 1.00 1.20 H new ATOM 0 HD13 ILE A 22 9.275 5.779 7.585 1.00 1.20 H new ATOM 353 N CYS A 23 5.837 4.710 3.049 1.00 0.44 N ATOM 354 CA CYS A 23 4.611 5.318 2.592 1.00 0.47 C ATOM 355 C CYS A 23 3.895 6.038 3.719 1.00 1.01 C ATOM 356 O CYS A 23 3.954 5.614 4.873 1.00 1.44 O ATOM 357 CB CYS A 23 3.707 4.235 2.023 1.00 0.44 C ATOM 358 SG CYS A 23 4.143 3.746 0.341 1.00 1.10 S ATOM 0 H CYS A 23 5.732 3.734 3.326 1.00 0.44 H new ATOM 0 HA CYS A 23 4.853 6.054 1.826 1.00 0.47 H new ATOM 0 HB2 CYS A 23 3.750 3.359 2.671 1.00 0.44 H new ATOM 0 HB3 CYS A 23 2.676 4.590 2.035 1.00 0.44 H new ATOM 363 N ARG A 24 3.214 7.121 3.378 1.00 1.34 N ATOM 364 CA ARG A 24 2.422 7.848 4.359 1.00 2.03 C ATOM 365 C ARG A 24 1.101 8.367 3.780 1.00 1.70 C ATOM 366 O ARG A 24 0.088 8.310 4.469 1.00 2.52 O ATOM 367 CB ARG A 24 3.236 9.019 4.917 1.00 2.84 C ATOM 368 CG ARG A 24 3.849 9.903 3.838 1.00 2.78 C ATOM 369 CD ARG A 24 4.521 11.127 4.432 1.00 3.26 C ATOM 370 NE ARG A 24 3.556 12.003 5.090 1.00 3.72 N ATOM 371 CZ ARG A 24 3.882 13.099 5.769 1.00 4.36 C ATOM 372 NH1 ARG A 24 5.152 13.460 5.892 1.00 4.62 N ATOM 373 NH2 ARG A 24 2.928 13.834 6.324 1.00 5.09 N ATOM 0 H ARG A 24 3.193 7.514 2.437 1.00 1.34 H new ATOM 0 HA ARG A 24 2.174 7.148 5.156 1.00 2.03 H new ATOM 0 HB2 ARG A 24 2.593 9.628 5.552 1.00 2.84 H new ATOM 0 HB3 ARG A 24 4.032 8.628 5.551 1.00 2.84 H new ATOM 0 HG2 ARG A 24 4.578 9.328 3.267 1.00 2.78 H new ATOM 0 HG3 ARG A 24 3.073 10.216 3.140 1.00 2.78 H new ATOM 0 HD2 ARG A 24 5.279 10.814 5.151 1.00 3.26 H new ATOM 0 HD3 ARG A 24 5.036 11.678 3.645 1.00 3.26 H new ATOM 0 HE ARG A 24 2.568 11.759 5.025 1.00 3.72 H new ATOM 0 HH11 ARG A 24 5.886 12.896 5.464 1.00 4.62 H new ATOM 0 HH12 ARG A 24 5.395 14.302 6.414 1.00 4.62 H new ATOM 0 HH21 ARG A 24 1.951 13.558 6.229 1.00 5.09 H new ATOM 0 HH22 ARG A 24 3.171 14.676 6.846 1.00 5.09 H new ATOM 387 N ARG A 25 1.105 8.815 2.513 1.00 0.74 N ATOM 388 CA ARG A 25 -0.112 9.312 1.837 1.00 0.67 C ATOM 389 C ARG A 25 0.206 9.818 0.423 1.00 0.70 C ATOM 390 O ARG A 25 1.259 10.412 0.199 1.00 1.06 O ATOM 391 CB ARG A 25 -0.788 10.461 2.615 1.00 1.35 C ATOM 392 CG ARG A 25 -1.925 10.032 3.543 1.00 2.04 C ATOM 393 CD ARG A 25 -3.010 9.263 2.803 1.00 2.43 C ATOM 394 NE ARG A 25 -4.144 8.936 3.665 1.00 2.56 N ATOM 395 CZ ARG A 25 -5.327 8.515 3.215 1.00 3.17 C ATOM 396 NH1 ARG A 25 -5.536 8.379 1.911 1.00 3.77 N ATOM 397 NH2 ARG A 25 -6.302 8.229 4.067 1.00 3.50 N ATOM 0 H ARG A 25 1.942 8.844 1.931 1.00 0.74 H new ATOM 0 HA ARG A 25 -0.794 8.463 1.791 1.00 0.67 H new ATOM 0 HB2 ARG A 25 -0.030 10.974 3.207 1.00 1.35 H new ATOM 0 HB3 ARG A 25 -1.177 11.185 1.899 1.00 1.35 H new ATOM 0 HG2 ARG A 25 -1.524 9.411 4.344 1.00 2.04 H new ATOM 0 HG3 ARG A 25 -2.362 10.914 4.012 1.00 2.04 H new ATOM 0 HD2 ARG A 25 -3.359 9.855 1.957 1.00 2.43 H new ATOM 0 HD3 ARG A 25 -2.588 8.344 2.397 1.00 2.43 H new ATOM 0 HE ARG A 25 -4.023 9.036 4.673 1.00 2.56 H new ATOM 0 HH11 ARG A 25 -4.791 8.597 1.250 1.00 3.77 H new ATOM 0 HH12 ARG A 25 -6.442 8.057 1.571 1.00 3.77 H new ATOM 0 HH21 ARG A 25 -6.149 8.331 5.070 1.00 3.50 H new ATOM 0 HH22 ARG A 25 -7.205 7.907 3.719 1.00 3.50 H new ATOM 411 N PRO A 26 -0.695 9.577 -0.552 1.00 0.83 N ATOM 412 CA PRO A 26 -1.834 8.678 -0.373 1.00 0.67 C ATOM 413 C PRO A 26 -1.498 7.253 -0.792 1.00 0.48 C ATOM 414 O PRO A 26 -1.595 6.890 -1.967 1.00 0.57 O ATOM 415 CB PRO A 26 -2.828 9.294 -1.343 1.00 0.85 C ATOM 416 CG PRO A 26 -1.990 9.711 -2.493 1.00 1.34 C ATOM 417 CD PRO A 26 -0.717 10.226 -1.880 1.00 1.20 C ATOM 0 HA PRO A 26 -2.178 8.594 0.658 1.00 0.67 H new ATOM 0 HB2 PRO A 26 -3.591 8.576 -1.644 1.00 0.85 H new ATOM 0 HB3 PRO A 26 -3.347 10.143 -0.898 1.00 0.85 H new ATOM 0 HG2 PRO A 26 -1.795 8.874 -3.163 1.00 1.34 H new ATOM 0 HG3 PRO A 26 -2.485 10.483 -3.083 1.00 1.34 H new ATOM 0 HD2 PRO A 26 0.155 9.955 -2.475 1.00 1.20 H new ATOM 0 HD3 PRO A 26 -0.721 11.313 -1.797 1.00 1.20 H new ATOM 425 N TYR A 27 -1.172 6.428 0.185 1.00 0.36 N ATOM 426 CA TYR A 27 -0.667 5.088 -0.073 1.00 0.34 C ATOM 427 C TYR A 27 -0.821 4.267 1.175 1.00 0.34 C ATOM 428 O TYR A 27 -0.654 4.780 2.280 1.00 0.51 O ATOM 429 CB TYR A 27 0.823 5.105 -0.475 1.00 0.37 C ATOM 430 CG TYR A 27 1.114 5.950 -1.692 1.00 0.39 C ATOM 431 CD1 TYR A 27 1.079 5.414 -2.971 1.00 0.38 C ATOM 432 CD2 TYR A 27 1.374 7.303 -1.555 1.00 0.53 C ATOM 433 CE1 TYR A 27 1.295 6.213 -4.076 1.00 0.45 C ATOM 434 CE2 TYR A 27 1.589 8.105 -2.648 1.00 0.60 C ATOM 435 CZ TYR A 27 1.547 7.559 -3.910 1.00 0.52 C ATOM 436 OH TYR A 27 1.762 8.362 -5.010 1.00 0.64 O ATOM 0 H TYR A 27 -1.248 6.663 1.175 1.00 0.36 H new ATOM 0 HA TYR A 27 -1.237 4.662 -0.899 1.00 0.34 H new ATOM 0 HB2 TYR A 27 1.412 5.476 0.363 1.00 0.37 H new ATOM 0 HB3 TYR A 27 1.150 4.083 -0.667 1.00 0.37 H new ATOM 0 HD1 TYR A 27 0.881 4.361 -3.104 1.00 0.38 H new ATOM 0 HD2 TYR A 27 1.408 7.737 -0.567 1.00 0.53 H new ATOM 0 HE1 TYR A 27 1.267 5.785 -5.067 1.00 0.45 H new ATOM 0 HE2 TYR A 27 1.790 9.158 -2.518 1.00 0.60 H new ATOM 0 HH TYR A 27 1.924 9.283 -4.716 1.00 0.64 H new ATOM 446 N TYR A 28 -1.129 3.009 1.006 1.00 0.33 N ATOM 447 CA TYR A 28 -1.209 2.114 2.130 1.00 0.35 C ATOM 448 C TYR A 28 -0.067 1.124 2.054 1.00 0.33 C ATOM 449 O TYR A 28 0.167 0.503 1.015 1.00 0.33 O ATOM 450 CB TYR A 28 -2.576 1.415 2.195 1.00 0.42 C ATOM 451 CG TYR A 28 -3.019 0.721 0.919 1.00 0.44 C ATOM 452 CD1 TYR A 28 -2.973 -0.663 0.809 1.00 0.51 C ATOM 453 CD2 TYR A 28 -3.509 1.448 -0.166 1.00 0.50 C ATOM 454 CE1 TYR A 28 -3.401 -1.302 -0.340 1.00 0.58 C ATOM 455 CE2 TYR A 28 -3.931 0.814 -1.314 1.00 0.57 C ATOM 456 CZ TYR A 28 -3.877 -0.558 -1.397 1.00 0.61 C ATOM 457 OH TYR A 28 -4.311 -1.189 -2.539 1.00 0.71 O ATOM 0 H TYR A 28 -1.329 2.581 0.102 1.00 0.33 H new ATOM 0 HA TYR A 28 -1.116 2.685 3.054 1.00 0.35 H new ATOM 0 HB2 TYR A 28 -2.549 0.678 2.998 1.00 0.42 H new ATOM 0 HB3 TYR A 28 -3.330 2.154 2.466 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -2.597 -1.249 1.634 1.00 0.51 H new ATOM 0 HD2 TYR A 28 -3.558 2.525 -0.105 1.00 0.50 H new ATOM 0 HE1 TYR A 28 -3.362 -2.379 -0.408 1.00 0.58 H new ATOM 0 HE2 TYR A 28 -4.303 1.393 -2.147 1.00 0.57 H new ATOM 0 HH TYR A 28 -4.616 -0.520 -3.187 1.00 0.71 H new ATOM 467 N TRP A 29 0.664 1.027 3.147 1.00 0.33 N ATOM 468 CA TRP A 29 1.818 0.159 3.229 1.00 0.34 C ATOM 469 C TRP A 29 1.381 -1.297 3.195 1.00 0.37 C ATOM 470 O TRP A 29 0.702 -1.779 4.103 1.00 0.40 O ATOM 471 CB TRP A 29 2.601 0.472 4.513 1.00 0.39 C ATOM 472 CG TRP A 29 3.820 -0.377 4.732 1.00 0.40 C ATOM 473 CD1 TRP A 29 5.097 -0.095 4.345 1.00 0.40 C ATOM 474 CD2 TRP A 29 3.876 -1.639 5.402 1.00 0.44 C ATOM 475 NE1 TRP A 29 5.940 -1.106 4.731 1.00 0.44 N ATOM 476 CE2 TRP A 29 5.213 -2.069 5.378 1.00 0.46 C ATOM 477 CE3 TRP A 29 2.921 -2.446 6.015 1.00 0.48 C ATOM 478 CZ2 TRP A 29 5.618 -3.274 5.945 1.00 0.50 C ATOM 479 CZ3 TRP A 29 3.319 -3.644 6.577 1.00 0.53 C ATOM 480 CH2 TRP A 29 4.660 -4.047 6.539 1.00 0.54 C ATOM 0 H TRP A 29 0.473 1.549 4.003 1.00 0.33 H new ATOM 0 HA TRP A 29 2.469 0.333 2.373 1.00 0.34 H new ATOM 0 HB2 TRP A 29 2.904 1.519 4.490 1.00 0.39 H new ATOM 0 HB3 TRP A 29 1.934 0.352 5.367 1.00 0.39 H new ATOM 0 HD1 TRP A 29 5.400 0.794 3.812 1.00 0.40 H new ATOM 0 HE1 TRP A 29 6.946 -1.136 4.563 1.00 0.44 H new ATOM 0 HE3 TRP A 29 1.886 -2.140 6.051 1.00 0.48 H new ATOM 0 HZ2 TRP A 29 6.651 -3.587 5.917 1.00 0.50 H new ATOM 0 HZ3 TRP A 29 2.586 -4.279 7.052 1.00 0.53 H new ATOM 0 HH2 TRP A 29 4.943 -4.988 6.988 1.00 0.54 H new ATOM 491 N ILE A 30 1.744 -1.981 2.127 1.00 0.37 N ATOM 492 CA ILE A 30 1.495 -3.401 2.010 1.00 0.40 C ATOM 493 C ILE A 30 2.826 -4.135 1.865 1.00 0.41 C ATOM 494 O ILE A 30 3.346 -4.301 0.770 1.00 0.43 O ATOM 495 CB ILE A 30 0.563 -3.714 0.805 1.00 0.44 C ATOM 496 CG1 ILE A 30 1.002 -2.951 -0.454 1.00 0.50 C ATOM 497 CG2 ILE A 30 -0.869 -3.347 1.149 1.00 0.48 C ATOM 498 CD1 ILE A 30 0.244 -3.326 -1.707 1.00 0.72 C ATOM 0 H ILE A 30 2.217 -1.570 1.322 1.00 0.37 H new ATOM 0 HA ILE A 30 0.987 -3.744 2.911 1.00 0.40 H new ATOM 0 HB ILE A 30 0.629 -4.782 0.598 1.00 0.44 H new ATOM 0 HG12 ILE A 30 0.881 -1.882 -0.277 1.00 0.50 H new ATOM 0 HG13 ILE A 30 2.065 -3.129 -0.620 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -1.516 -3.569 0.300 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -1.195 -3.924 2.014 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -0.926 -2.283 1.380 1.00 0.48 H new ATOM 0 HD11 ILE A 30 0.617 -2.740 -2.547 1.00 0.72 H new ATOM 0 HD12 ILE A 30 0.384 -4.387 -1.913 1.00 0.72 H new ATOM 0 HD13 ILE A 30 -0.817 -3.121 -1.565 1.00 0.72 H new ATOM 510 N GLY A 31 3.356 -4.602 2.986 1.00 0.43 N ATOM 511 CA GLY A 31 4.648 -5.275 2.987 1.00 0.47 C ATOM 512 C GLY A 31 5.800 -4.357 2.597 1.00 0.41 C ATOM 513 O GLY A 31 5.623 -3.150 2.440 1.00 0.41 O ATOM 0 H GLY A 31 2.915 -4.528 3.903 1.00 0.43 H new ATOM 0 HA2 GLY A 31 4.837 -5.684 3.979 1.00 0.47 H new ATOM 0 HA3 GLY A 31 4.613 -6.118 2.296 1.00 0.47 H new ATOM 517 N THR A 32 6.986 -4.924 2.439 1.00 0.44 N ATOM 518 CA THR A 32 8.170 -4.134 2.135 1.00 0.42 C ATOM 519 C THR A 32 8.643 -4.340 0.698 1.00 0.42 C ATOM 520 O THR A 32 8.262 -5.310 0.039 1.00 0.53 O ATOM 521 CB THR A 32 9.309 -4.468 3.111 1.00 0.47 C ATOM 522 OG1 THR A 32 9.314 -5.873 3.398 1.00 0.62 O ATOM 523 CG2 THR A 32 9.158 -3.680 4.398 1.00 0.53 C ATOM 0 H THR A 32 7.155 -5.927 2.516 1.00 0.44 H new ATOM 0 HA THR A 32 7.892 -3.086 2.249 1.00 0.42 H new ATOM 0 HB THR A 32 10.255 -4.194 2.644 1.00 0.47 H new ATOM 0 HG1 THR A 32 10.044 -6.077 4.019 1.00 0.62 H new ATOM 0 HG21 THR A 32 9.974 -3.931 5.076 1.00 0.53 H new ATOM 0 HG22 THR A 32 9.185 -2.613 4.177 1.00 0.53 H new ATOM 0 HG23 THR A 32 8.207 -3.929 4.868 1.00 0.53 H new ATOM 531 N CYS A 33 9.459 -3.412 0.213 1.00 0.44 N ATOM 532 CA CYS A 33 9.947 -3.452 -1.154 1.00 0.45 C ATOM 533 C CYS A 33 11.471 -3.256 -1.182 1.00 0.53 C ATOM 534 O CYS A 33 12.098 -3.061 -0.133 1.00 0.94 O ATOM 535 CB CYS A 33 9.222 -2.376 -1.980 1.00 0.52 C ATOM 536 SG CYS A 33 9.550 -2.419 -3.768 1.00 1.07 S ATOM 0 H CYS A 33 9.797 -2.617 0.755 1.00 0.44 H new ATOM 0 HA CYS A 33 9.737 -4.427 -1.594 1.00 0.45 H new ATOM 0 HB2 CYS A 33 8.149 -2.481 -1.821 1.00 0.52 H new ATOM 0 HB3 CYS A 33 9.506 -1.395 -1.598 1.00 0.52 H new ATOM 541 N ASN A 34 12.041 -3.295 -2.389 1.00 0.51 N ATOM 542 CA ASN A 34 13.491 -3.251 -2.622 1.00 0.61 C ATOM 543 C ASN A 34 14.175 -4.480 -2.021 1.00 0.72 C ATOM 544 O ASN A 34 14.429 -5.463 -2.717 1.00 1.54 O ATOM 545 CB ASN A 34 14.150 -1.968 -2.074 1.00 0.73 C ATOM 546 CG ASN A 34 13.308 -0.727 -2.231 1.00 0.80 C ATOM 547 OD1 ASN A 34 12.513 -0.593 -3.157 1.00 1.42 O ATOM 548 ND2 ASN A 34 13.496 0.199 -1.311 1.00 0.76 N ATOM 0 H ASN A 34 11.499 -3.359 -3.250 1.00 0.51 H new ATOM 0 HA ASN A 34 13.625 -3.249 -3.704 1.00 0.61 H new ATOM 0 HB2 ASN A 34 14.374 -2.111 -1.017 1.00 0.73 H new ATOM 0 HB3 ASN A 34 15.101 -1.815 -2.583 1.00 0.73 H new ATOM 0 HD21 ASN A 34 12.969 1.072 -1.351 1.00 0.76 H new ATOM 0 HD22 ASN A 34 14.168 0.043 -0.560 1.00 0.76 H new ATOM 555 N ASN A 35 14.447 -4.427 -0.720 1.00 0.89 N ATOM 556 CA ASN A 35 15.122 -5.510 -0.012 1.00 1.02 C ATOM 557 C ASN A 35 14.683 -5.511 1.445 1.00 1.00 C ATOM 558 O ASN A 35 15.424 -5.936 2.332 1.00 1.49 O ATOM 559 CB ASN A 35 16.654 -5.372 -0.083 1.00 1.31 C ATOM 560 CG ASN A 35 17.227 -5.659 -1.460 1.00 1.98 C ATOM 561 OD1 ASN A 35 17.495 -6.812 -1.807 1.00 2.54 O ATOM 562 ND2 ASN A 35 17.448 -4.615 -2.242 1.00 2.53 N ATOM 0 H ASN A 35 14.206 -3.633 -0.127 1.00 0.89 H new ATOM 0 HA ASN A 35 14.847 -6.448 -0.493 1.00 1.02 H new ATOM 0 HB2 ASN A 35 16.934 -4.361 0.214 1.00 1.31 H new ATOM 0 HB3 ASN A 35 17.106 -6.053 0.638 1.00 1.31 H new ATOM 0 HD21 ASN A 35 17.854 -4.748 -3.168 1.00 2.53 H new ATOM 0 HD22 ASN A 35 17.213 -3.677 -1.919 1.00 2.53 H new ATOM 569 N GLY A 36 13.480 -5.003 1.689 1.00 0.95 N ATOM 570 CA GLY A 36 12.954 -4.958 3.040 1.00 1.12 C ATOM 571 C GLY A 36 12.924 -3.554 3.617 1.00 0.91 C ATOM 572 O GLY A 36 12.191 -3.282 4.565 1.00 1.05 O ATOM 0 H GLY A 36 12.860 -4.621 0.975 1.00 0.95 H new ATOM 0 HA2 GLY A 36 11.944 -5.369 3.045 1.00 1.12 H new ATOM 0 HA3 GLY A 36 13.561 -5.596 3.682 1.00 1.12 H new ATOM 576 N ILE A 37 13.717 -2.659 3.052 1.00 0.76 N ATOM 577 CA ILE A 37 13.800 -1.300 3.557 1.00 0.74 C ATOM 578 C ILE A 37 12.644 -0.450 3.049 1.00 0.92 C ATOM 579 O ILE A 37 11.875 0.101 3.838 1.00 1.87 O ATOM 580 CB ILE A 37 15.121 -0.610 3.162 1.00 0.82 C ATOM 581 CG1 ILE A 37 16.233 -1.625 2.889 1.00 1.12 C ATOM 582 CG2 ILE A 37 15.547 0.333 4.262 1.00 1.32 C ATOM 583 CD1 ILE A 37 16.319 -2.045 1.438 1.00 1.36 C ATOM 0 H ILE A 37 14.311 -2.849 2.245 1.00 0.76 H new ATOM 0 HA ILE A 37 13.753 -1.381 4.643 1.00 0.74 H new ATOM 0 HB ILE A 37 14.947 -0.054 2.241 1.00 0.82 H new ATOM 0 HG12 ILE A 37 17.188 -1.197 3.193 1.00 1.12 H new ATOM 0 HG13 ILE A 37 16.068 -2.508 3.506 1.00 1.12 H new ATOM 0 HG21 ILE A 37 16.481 0.820 3.982 1.00 1.32 H new ATOM 0 HG22 ILE A 37 14.775 1.088 4.414 1.00 1.32 H new ATOM 0 HG23 ILE A 37 15.693 -0.227 5.185 1.00 1.32 H new ATOM 0 HD11 ILE A 37 17.128 -2.765 1.315 1.00 1.36 H new ATOM 0 HD12 ILE A 37 15.377 -2.502 1.135 1.00 1.36 H new ATOM 0 HD13 ILE A 37 16.514 -1.171 0.817 1.00 1.36 H new ATOM 595 N GLY A 38 12.526 -0.346 1.727 1.00 0.49 N ATOM 596 CA GLY A 38 11.482 0.450 1.137 1.00 0.67 C ATOM 597 C GLY A 38 10.120 -0.155 1.344 1.00 0.51 C ATOM 598 O GLY A 38 9.991 -1.270 1.855 1.00 0.79 O ATOM 0 H GLY A 38 13.143 -0.805 1.057 1.00 0.49 H new ATOM 0 HA2 GLY A 38 11.503 1.451 1.569 1.00 0.67 H new ATOM 0 HA3 GLY A 38 11.671 0.560 0.069 1.00 0.67 H new ATOM 602 N SER A 39 9.110 0.562 0.927 1.00 0.39 N ATOM 603 CA SER A 39 7.755 0.170 1.191 1.00 0.42 C ATOM 604 C SER A 39 7.062 -0.313 -0.066 1.00 0.41 C ATOM 605 O SER A 39 7.046 0.369 -1.093 1.00 0.50 O ATOM 606 CB SER A 39 7.010 1.352 1.792 1.00 0.46 C ATOM 607 OG SER A 39 7.029 2.470 0.928 1.00 1.25 O ATOM 0 H SER A 39 9.204 1.429 0.398 1.00 0.39 H new ATOM 0 HA SER A 39 7.759 -0.662 1.895 1.00 0.42 H new ATOM 0 HB2 SER A 39 5.978 1.067 1.997 1.00 0.46 H new ATOM 0 HB3 SER A 39 7.462 1.621 2.747 1.00 0.46 H new ATOM 0 HG SER A 39 6.110 2.759 0.747 1.00 1.25 H new ATOM 613 N CYS A 40 6.519 -1.510 0.010 1.00 0.40 N ATOM 614 CA CYS A 40 5.639 -1.995 -1.024 1.00 0.41 C ATOM 615 C CYS A 40 4.269 -1.424 -0.731 1.00 0.38 C ATOM 616 O CYS A 40 3.696 -1.691 0.314 1.00 0.47 O ATOM 617 CB CYS A 40 5.609 -3.531 -1.031 1.00 0.50 C ATOM 618 SG CYS A 40 4.480 -4.273 -2.259 1.00 0.87 S ATOM 0 H CYS A 40 6.674 -2.163 0.778 1.00 0.40 H new ATOM 0 HA CYS A 40 5.982 -1.684 -2.011 1.00 0.41 H new ATOM 0 HB2 CYS A 40 6.618 -3.899 -1.218 1.00 0.50 H new ATOM 0 HB3 CYS A 40 5.322 -3.879 -0.039 1.00 0.50 H new ATOM 623 N CYS A 41 3.792 -0.555 -1.589 1.00 0.39 N ATOM 624 CA CYS A 41 2.503 0.052 -1.378 1.00 0.42 C ATOM 625 C CYS A 41 1.673 -0.010 -2.634 1.00 0.52 C ATOM 626 O CYS A 41 2.119 -0.496 -3.676 1.00 1.02 O ATOM 627 CB CYS A 41 2.678 1.503 -0.971 1.00 0.50 C ATOM 628 SG CYS A 41 3.867 1.749 0.372 1.00 0.89 S ATOM 0 H CYS A 41 4.275 -0.254 -2.435 1.00 0.39 H new ATOM 0 HA CYS A 41 1.992 -0.497 -0.587 1.00 0.42 H new ATOM 0 HB2 CYS A 41 3.001 2.077 -1.839 1.00 0.50 H new ATOM 0 HB3 CYS A 41 1.711 1.904 -0.666 1.00 0.50 H new ATOM 633 N ALA A 42 0.457 0.467 -2.531 1.00 0.37 N ATOM 634 CA ALA A 42 -0.342 0.707 -3.701 1.00 0.42 C ATOM 635 C ALA A 42 -1.026 2.051 -3.582 1.00 0.38 C ATOM 636 O ALA A 42 -1.487 2.428 -2.504 1.00 0.40 O ATOM 637 CB ALA A 42 -1.323 -0.435 -3.927 1.00 0.55 C ATOM 0 H ALA A 42 0.001 0.696 -1.648 1.00 0.37 H new ATOM 0 HA ALA A 42 0.298 0.741 -4.583 1.00 0.42 H new ATOM 0 HB1 ALA A 42 -1.918 -0.233 -4.818 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -0.773 -1.366 -4.062 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -1.982 -0.525 -3.063 1.00 0.55 H new ATOM 643 N ARG A 43 -1.031 2.788 -4.689 1.00 0.39 N ATOM 644 CA ARG A 43 -1.548 4.145 -4.706 1.00 0.40 C ATOM 645 C ARG A 43 -3.015 4.167 -4.319 1.00 0.41 C ATOM 646 O ARG A 43 -3.873 3.633 -5.026 1.00 0.46 O ATOM 647 CB ARG A 43 -1.325 4.785 -6.084 1.00 0.48 C ATOM 648 CG ARG A 43 -1.826 6.222 -6.207 1.00 1.10 C ATOM 649 CD ARG A 43 -3.290 6.271 -6.619 1.00 1.40 C ATOM 650 NE ARG A 43 -3.771 7.630 -6.854 1.00 2.15 N ATOM 651 CZ ARG A 43 -5.016 7.911 -7.241 1.00 2.88 C ATOM 652 NH1 ARG A 43 -5.896 6.932 -7.415 1.00 3.08 N ATOM 653 NH2 ARG A 43 -5.383 9.166 -7.453 1.00 3.86 N ATOM 0 H ARG A 43 -0.680 2.462 -5.589 1.00 0.39 H new ATOM 0 HA ARG A 43 -1.003 4.734 -3.968 1.00 0.40 H new ATOM 0 HB2 ARG A 43 -0.259 4.765 -6.311 1.00 0.48 H new ATOM 0 HB3 ARG A 43 -1.823 4.175 -6.838 1.00 0.48 H new ATOM 0 HG2 ARG A 43 -1.698 6.735 -5.254 1.00 1.10 H new ATOM 0 HG3 ARG A 43 -1.223 6.757 -6.941 1.00 1.10 H new ATOM 0 HD2 ARG A 43 -3.427 5.681 -7.525 1.00 1.40 H new ATOM 0 HD3 ARG A 43 -3.896 5.806 -5.842 1.00 1.40 H new ATOM 0 HE ARG A 43 -3.121 8.404 -6.715 1.00 2.15 H new ATOM 0 HH11 ARG A 43 -5.620 5.964 -7.253 1.00 3.08 H new ATOM 0 HH12 ARG A 43 -6.848 7.148 -7.711 1.00 3.08 H new ATOM 0 HH21 ARG A 43 -4.712 9.923 -7.320 1.00 3.86 H new ATOM 0 HH22 ARG A 43 -6.336 9.376 -7.749 1.00 3.86 H new ATOM 667 N GLY A 44 -3.286 4.765 -3.177 1.00 0.44 N ATOM 668 CA GLY A 44 -4.643 4.922 -2.727 1.00 0.50 C ATOM 669 C GLY A 44 -4.801 4.567 -1.279 1.00 0.76 C ATOM 670 O GLY A 44 -3.863 4.700 -0.492 1.00 1.54 O ATOM 0 H GLY A 44 -2.581 5.148 -2.548 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -4.960 5.953 -2.884 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -5.299 4.292 -3.328 1.00 0.50 H new ATOM 674 N TRP A 45 -5.982 4.109 -0.929 1.00 0.65 N ATOM 675 CA TRP A 45 -6.269 3.724 0.430 1.00 0.99 C ATOM 676 C TRP A 45 -7.221 2.549 0.428 1.00 1.09 C ATOM 677 O TRP A 45 -8.277 2.604 -0.200 1.00 1.30 O ATOM 678 CB TRP A 45 -6.880 4.895 1.193 1.00 1.43 C ATOM 679 CG TRP A 45 -6.725 4.770 2.669 1.00 1.21 C ATOM 680 CD1 TRP A 45 -7.711 4.613 3.597 1.00 1.42 C ATOM 681 CD2 TRP A 45 -5.493 4.780 3.383 1.00 1.01 C ATOM 682 NE1 TRP A 45 -7.160 4.534 4.853 1.00 1.36 N ATOM 683 CE2 TRP A 45 -5.798 4.634 4.747 1.00 1.20 C ATOM 684 CE3 TRP A 45 -4.159 4.904 2.995 1.00 0.99 C ATOM 685 CZ2 TRP A 45 -4.812 4.608 5.728 1.00 1.46 C ATOM 686 CZ3 TRP A 45 -3.181 4.877 3.970 1.00 1.31 C ATOM 687 CH2 TRP A 45 -3.513 4.731 5.322 1.00 1.55 C ATOM 0 H TRP A 45 -6.763 3.994 -1.574 1.00 0.65 H new ATOM 0 HA TRP A 45 -5.342 3.436 0.925 1.00 0.99 H new ATOM 0 HB2 TRP A 45 -6.412 5.822 0.861 1.00 1.43 H new ATOM 0 HB3 TRP A 45 -7.940 4.968 0.949 1.00 1.43 H new ATOM 0 HD1 TRP A 45 -8.767 4.559 3.378 1.00 1.42 H new ATOM 0 HE1 TRP A 45 -7.680 4.420 5.723 1.00 1.36 H new ATOM 0 HE3 TRP A 45 -3.896 5.019 1.954 1.00 0.99 H new ATOM 0 HZ2 TRP A 45 -5.064 4.495 6.772 1.00 1.46 H new ATOM 0 HZ3 TRP A 45 -2.144 4.970 3.685 1.00 1.31 H new ATOM 0 HH2 TRP A 45 -2.725 4.715 6.061 1.00 1.55 H new ATOM 698 N ARG A 46 -6.836 1.473 1.084 1.00 1.37 N ATOM 699 CA ARG A 46 -7.704 0.321 1.196 1.00 1.74 C ATOM 700 C ARG A 46 -8.352 0.263 2.563 1.00 2.07 C ATOM 701 O ARG A 46 -7.677 0.350 3.588 1.00 2.48 O ATOM 702 CB ARG A 46 -6.940 -0.965 0.906 1.00 2.09 C ATOM 703 CG ARG A 46 -7.696 -2.236 1.266 1.00 2.17 C ATOM 704 CD ARG A 46 -6.901 -3.490 0.919 1.00 2.21 C ATOM 705 NE ARG A 46 -6.683 -3.623 -0.524 1.00 2.18 N ATOM 706 CZ ARG A 46 -6.581 -4.788 -1.169 1.00 2.83 C ATOM 707 NH1 ARG A 46 -6.682 -5.940 -0.508 1.00 3.53 N ATOM 708 NH2 ARG A 46 -6.374 -4.799 -2.480 1.00 3.25 N ATOM 0 H ARG A 46 -5.932 1.373 1.545 1.00 1.37 H new ATOM 0 HA ARG A 46 -8.493 0.422 0.451 1.00 1.74 H new ATOM 0 HB2 ARG A 46 -6.689 -0.993 -0.154 1.00 2.09 H new ATOM 0 HB3 ARG A 46 -5.999 -0.947 1.456 1.00 2.09 H new ATOM 0 HG2 ARG A 46 -7.923 -2.234 2.332 1.00 2.17 H new ATOM 0 HG3 ARG A 46 -8.649 -2.253 0.738 1.00 2.17 H new ATOM 0 HD2 ARG A 46 -5.938 -3.461 1.429 1.00 2.21 H new ATOM 0 HD3 ARG A 46 -7.431 -4.368 1.288 1.00 2.21 H new ATOM 0 HE ARG A 46 -6.604 -2.767 -1.073 1.00 2.18 H new ATOM 0 HH11 ARG A 46 -6.839 -5.938 0.500 1.00 3.53 H new ATOM 0 HH12 ARG A 46 -6.603 -6.825 -1.010 1.00 3.53 H new ATOM 0 HH21 ARG A 46 -6.293 -3.920 -2.991 1.00 3.25 H new ATOM 0 HH22 ARG A 46 -6.295 -5.687 -2.976 1.00 3.25 H new ATOM 722 N SER A 47 -9.665 0.122 2.533 1.00 2.31 N ATOM 723 CA SER A 47 -10.495 0.004 3.731 1.00 2.87 C ATOM 724 C SER A 47 -10.149 1.063 4.785 1.00 3.50 C ATOM 725 O SER A 47 -10.512 2.241 4.581 1.00 4.01 O ATOM 726 CB SER A 47 -10.357 -1.404 4.304 1.00 2.99 C ATOM 727 OG SER A 47 -10.627 -2.376 3.306 1.00 3.44 O ATOM 728 OXT SER A 47 -9.539 0.713 5.818 1.00 3.91 O ATOM 0 H SER A 47 -10.199 0.085 1.664 1.00 2.31 H new ATOM 0 HA SER A 47 -11.532 0.181 3.445 1.00 2.87 H new ATOM 0 HB2 SER A 47 -9.350 -1.546 4.695 1.00 2.99 H new ATOM 0 HB3 SER A 47 -11.045 -1.532 5.140 1.00 2.99 H new ATOM 0 HG SER A 47 -10.533 -3.273 3.689 1.00 3.44 H new