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= -0.0138 USER MOD Single : A 15 ASN : amide:sc= -0.0224 K(o=-0.022,f=-0.87) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.198 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.569 X(o=-0.57,f=-1) USER MOD Single : A 35 ASN : amide:sc=-0.00115 K(o=-0.0012,f=-0.84) USER MOD Single : A 39 SER OG : rot 90:sc= 0.895 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N ILE A 8 -7.044 -5.114 4.689 1.00 2.69 N ATOM 122 CA ILE A 8 -5.666 -4.806 4.347 1.00 2.58 C ATOM 123 C ILE A 8 -4.857 -6.081 4.135 1.00 2.13 C ATOM 124 O ILE A 8 -4.685 -6.886 5.055 1.00 2.28 O ATOM 125 CB ILE A 8 -4.987 -3.925 5.428 1.00 3.30 C ATOM 126 CG1 ILE A 8 -5.555 -2.497 5.423 1.00 3.82 C ATOM 127 CG2 ILE A 8 -3.477 -3.879 5.228 1.00 3.86 C ATOM 128 CD1 ILE A 8 -6.964 -2.378 5.966 1.00 4.18 C ATOM 0 HA ILE A 8 -5.689 -4.242 3.415 1.00 2.58 H new ATOM 0 HB ILE A 8 -5.200 -4.380 6.395 1.00 3.30 H new ATOM 0 HG12 ILE A 8 -4.898 -1.856 6.011 1.00 3.82 H new ATOM 0 HG13 ILE A 8 -5.540 -2.117 4.401 1.00 3.82 H new ATOM 0 HG21 ILE A 8 -3.027 -3.255 6.000 1.00 3.86 H new ATOM 0 HG22 ILE A 8 -3.070 -4.888 5.295 1.00 3.86 H new ATOM 0 HG23 ILE A 8 -3.253 -3.461 4.246 1.00 3.86 H new ATOM 0 HD11 ILE A 8 -7.283 -1.337 5.924 1.00 4.18 H new ATOM 0 HD12 ILE A 8 -7.638 -2.988 5.365 1.00 4.18 H new ATOM 0 HD13 ILE A 8 -6.986 -2.723 7.000 1.00 4.18 H new ATOM 140 N ASP A 9 -4.395 -6.264 2.908 1.00 2.04 N ATOM 141 CA ASP A 9 -3.549 -7.396 2.558 1.00 1.78 C ATOM 142 C ASP A 9 -2.099 -6.967 2.547 1.00 1.48 C ATOM 143 O ASP A 9 -1.800 -5.782 2.586 1.00 1.71 O ATOM 144 CB ASP A 9 -3.911 -7.979 1.189 1.00 2.14 C ATOM 145 CG ASP A 9 -5.253 -8.675 1.185 1.00 2.77 C ATOM 146 OD1 ASP A 9 -6.063 -8.408 0.274 1.00 3.25 O ATOM 147 OD2 ASP A 9 -5.508 -9.485 2.102 1.00 3.14 O ATOM 0 H ASP A 9 -4.594 -5.636 2.130 1.00 2.04 H new ATOM 0 HA ASP A 9 -3.710 -8.169 3.309 1.00 1.78 H new ATOM 0 HB2 ASP A 9 -3.920 -7.179 0.449 1.00 2.14 H new ATOM 0 HB3 ASP A 9 -3.139 -8.686 0.885 1.00 2.14 H new ATOM 152 N THR A 10 -1.209 -7.935 2.531 1.00 1.31 N ATOM 153 CA THR A 10 0.211 -7.669 2.419 1.00 1.13 C ATOM 154 C THR A 10 0.604 -7.382 0.969 1.00 0.97 C ATOM 155 O THR A 10 -0.262 -7.291 0.092 1.00 1.16 O ATOM 156 CB THR A 10 1.038 -8.838 2.973 1.00 1.34 C ATOM 157 OG1 THR A 10 0.591 -10.070 2.395 1.00 1.57 O ATOM 158 CG2 THR A 10 0.914 -8.900 4.484 1.00 1.72 C ATOM 0 H THR A 10 -1.446 -8.925 2.595 1.00 1.31 H new ATOM 0 HA THR A 10 0.427 -6.783 3.016 1.00 1.13 H new ATOM 0 HB THR A 10 2.085 -8.681 2.713 1.00 1.34 H new ATOM 0 HG1 THR A 10 1.124 -10.811 2.752 1.00 1.57 H new ATOM 0 HG21 THR A 10 1.505 -9.733 4.864 1.00 1.72 H new ATOM 0 HG22 THR A 10 1.279 -7.969 4.918 1.00 1.72 H new ATOM 0 HG23 THR A 10 -0.131 -9.042 4.758 1.00 1.72 H new ATOM 166 N CYS A 11 1.904 -7.211 0.734 1.00 0.87 N ATOM 167 CA CYS A 11 2.463 -6.937 -0.599 1.00 0.81 C ATOM 168 C CYS A 11 2.062 -8.016 -1.635 1.00 0.91 C ATOM 169 O CYS A 11 2.438 -7.938 -2.807 1.00 1.04 O ATOM 170 CB CYS A 11 3.994 -6.844 -0.470 1.00 0.89 C ATOM 171 SG CYS A 11 4.878 -6.114 -1.894 1.00 1.00 S ATOM 0 H CYS A 11 2.610 -7.258 1.468 1.00 0.87 H new ATOM 0 HA CYS A 11 2.056 -5.995 -0.966 1.00 0.81 H new ATOM 0 HB2 CYS A 11 4.228 -6.256 0.417 1.00 0.89 H new ATOM 0 HB3 CYS A 11 4.386 -7.847 -0.301 1.00 0.89 H new ATOM 176 N ARG A 12 1.304 -9.025 -1.191 1.00 1.00 N ATOM 177 CA ARG A 12 0.738 -10.041 -2.078 1.00 1.18 C ATOM 178 C ARG A 12 -0.081 -9.407 -3.204 1.00 1.18 C ATOM 179 O ARG A 12 0.007 -9.831 -4.359 1.00 1.33 O ATOM 180 CB ARG A 12 -0.126 -11.017 -1.292 1.00 1.40 C ATOM 181 CG ARG A 12 -1.128 -10.359 -0.372 1.00 1.59 C ATOM 182 CD ARG A 12 -1.770 -11.393 0.515 1.00 2.13 C ATOM 183 NE ARG A 12 -2.780 -12.183 -0.189 1.00 2.71 N ATOM 184 CZ ARG A 12 -3.612 -13.032 0.415 1.00 3.42 C ATOM 185 NH1 ARG A 12 -3.566 -13.189 1.732 1.00 3.70 N ATOM 186 NH2 ARG A 12 -4.494 -13.720 -0.304 1.00 4.23 N ATOM 0 H ARG A 12 1.067 -9.158 -0.208 1.00 1.00 H new ATOM 0 HA ARG A 12 1.569 -10.584 -2.527 1.00 1.18 H new ATOM 0 HB2 ARG A 12 -0.660 -11.657 -1.994 1.00 1.40 H new ATOM 0 HB3 ARG A 12 0.523 -11.664 -0.701 1.00 1.40 H new ATOM 0 HG2 ARG A 12 -0.633 -9.603 0.237 1.00 1.59 H new ATOM 0 HG3 ARG A 12 -1.891 -9.847 -0.958 1.00 1.59 H new ATOM 0 HD2 ARG A 12 -1.001 -12.058 0.908 1.00 2.13 H new ATOM 0 HD3 ARG A 12 -2.231 -10.898 1.370 1.00 2.13 H new ATOM 0 HE ARG A 12 -2.852 -12.078 -1.201 1.00 2.71 H new ATOM 0 HH11 ARG A 12 -2.893 -12.659 2.286 1.00 3.70 H new ATOM 0 HH12 ARG A 12 -4.204 -13.839 2.191 1.00 3.70 H new ATOM 0 HH21 ARG A 12 -4.533 -13.598 -1.316 1.00 4.23 H new ATOM 0 HH22 ARG A 12 -5.131 -14.370 0.156 1.00 4.23 H new ATOM 200 N LEU A 13 -0.869 -8.388 -2.871 1.00 1.16 N ATOM 201 CA LEU A 13 -1.545 -7.596 -3.888 1.00 1.26 C ATOM 202 C LEU A 13 -0.580 -6.515 -4.320 1.00 1.15 C ATOM 203 O LEU A 13 -0.492 -5.462 -3.701 1.00 1.77 O ATOM 204 CB LEU A 13 -2.838 -6.974 -3.338 1.00 1.81 C ATOM 205 CG LEU A 13 -4.066 -7.896 -3.289 1.00 2.19 C ATOM 206 CD1 LEU A 13 -4.453 -8.351 -4.685 1.00 2.66 C ATOM 207 CD2 LEU A 13 -3.823 -9.098 -2.389 1.00 2.43 C ATOM 0 H LEU A 13 -1.053 -8.095 -1.911 1.00 1.16 H new ATOM 0 HA LEU A 13 -1.831 -8.225 -4.731 1.00 1.26 H new ATOM 0 HB2 LEU A 13 -2.642 -6.611 -2.329 1.00 1.81 H new ATOM 0 HB3 LEU A 13 -3.086 -6.105 -3.947 1.00 1.81 H new ATOM 0 HG LEU A 13 -4.891 -7.322 -2.868 1.00 2.19 H new ATOM 0 HD11 LEU A 13 -5.325 -9.003 -4.627 1.00 2.66 H new ATOM 0 HD12 LEU A 13 -4.690 -7.482 -5.298 1.00 2.66 H new ATOM 0 HD13 LEU A 13 -3.622 -8.896 -5.134 1.00 2.66 H new ATOM 0 HD21 LEU A 13 -4.712 -9.729 -2.377 1.00 2.43 H new ATOM 0 HD22 LEU A 13 -2.976 -9.671 -2.767 1.00 2.43 H new ATOM 0 HD23 LEU A 13 -3.607 -8.757 -1.377 1.00 2.43 H new ATOM 219 N ARG A 14 0.120 -6.766 -5.402 1.00 1.25 N ATOM 220 CA ARG A 14 1.357 -6.093 -5.644 1.00 1.71 C ATOM 221 C ARG A 14 1.251 -4.935 -6.625 1.00 1.56 C ATOM 222 O ARG A 14 0.326 -4.859 -7.438 1.00 1.81 O ATOM 223 CB ARG A 14 2.353 -7.107 -6.171 1.00 2.95 C ATOM 224 CG ARG A 14 3.706 -6.510 -6.380 1.00 3.75 C ATOM 225 CD ARG A 14 4.471 -6.411 -5.075 1.00 4.17 C ATOM 226 NE ARG A 14 4.703 -7.728 -4.483 1.00 5.09 N ATOM 227 CZ ARG A 14 5.818 -8.441 -4.654 1.00 6.02 C ATOM 228 NH1 ARG A 14 6.800 -7.981 -5.424 1.00 6.22 N ATOM 229 NH2 ARG A 14 5.949 -9.616 -4.052 1.00 7.01 N ATOM 0 H ARG A 14 -0.153 -7.433 -6.124 1.00 1.25 H new ATOM 0 HA ARG A 14 1.677 -5.657 -4.697 1.00 1.71 H new ATOM 0 HB2 ARG A 14 2.428 -7.938 -5.470 1.00 2.95 H new ATOM 0 HB3 ARG A 14 1.989 -7.517 -7.113 1.00 2.95 H new ATOM 0 HG2 ARG A 14 4.269 -7.118 -7.089 1.00 3.75 H new ATOM 0 HG3 ARG A 14 3.604 -5.518 -6.821 1.00 3.75 H new ATOM 0 HD2 ARG A 14 5.427 -5.917 -5.250 1.00 4.17 H new ATOM 0 HD3 ARG A 14 3.915 -5.789 -4.373 1.00 4.17 H new ATOM 0 HE ARG A 14 3.965 -8.127 -3.902 1.00 5.09 H new ATOM 0 HH11 ARG A 14 6.704 -7.078 -5.888 1.00 6.22 H new ATOM 0 HH12 ARG A 14 7.650 -8.531 -5.550 1.00 6.22 H new ATOM 0 HH21 ARG A 14 5.199 -9.972 -3.460 1.00 7.01 H new ATOM 0 HH22 ARG A 14 6.800 -10.163 -4.181 1.00 7.01 H new ATOM 243 N ASN A 15 2.224 -4.037 -6.503 1.00 1.99 N ATOM 244 CA ASN A 15 2.527 -3.026 -7.503 1.00 2.18 C ATOM 245 C ASN A 15 1.456 -1.964 -7.589 1.00 1.42 C ATOM 246 O ASN A 15 0.705 -1.888 -8.562 1.00 1.86 O ATOM 247 CB ASN A 15 2.763 -3.652 -8.876 1.00 3.04 C ATOM 248 CG ASN A 15 3.305 -2.648 -9.880 1.00 3.72 C ATOM 249 OD1 ASN A 15 4.021 -1.714 -9.521 1.00 4.04 O ATOM 250 ND2 ASN A 15 2.963 -2.829 -11.145 1.00 4.38 N ATOM 0 H ASN A 15 2.835 -3.993 -5.688 1.00 1.99 H new ATOM 0 HA ASN A 15 3.448 -2.540 -7.179 1.00 2.18 H new ATOM 0 HB2 ASN A 15 3.464 -4.481 -8.780 1.00 3.04 H new ATOM 0 HB3 ASN A 15 1.827 -4.068 -9.250 1.00 3.04 H new ATOM 0 HD21 ASN A 15 3.295 -2.182 -11.861 1.00 4.38 H new ATOM 0 HD22 ASN A 15 2.367 -3.615 -11.405 1.00 4.38 H new ATOM 257 N GLY A 16 1.374 -1.155 -6.556 1.00 0.94 N ATOM 258 CA GLY A 16 0.629 0.062 -6.671 1.00 1.11 C ATOM 259 C GLY A 16 1.577 1.236 -6.710 1.00 1.12 C ATOM 260 O GLY A 16 1.369 2.160 -7.483 1.00 1.70 O ATOM 0 H GLY A 16 1.807 -1.319 -5.647 1.00 0.94 H new ATOM 0 HA2 GLY A 16 0.020 0.043 -7.575 1.00 1.11 H new ATOM 0 HA3 GLY A 16 -0.055 0.162 -5.828 1.00 1.11 H new ATOM 264 N ILE A 17 2.583 1.197 -5.823 1.00 0.60 N ATOM 265 CA ILE A 17 3.846 1.938 -5.967 1.00 0.52 C ATOM 266 C ILE A 17 4.873 1.386 -4.970 1.00 0.41 C ATOM 267 O ILE A 17 4.557 1.191 -3.796 1.00 0.59 O ATOM 268 CB ILE A 17 3.724 3.481 -5.782 1.00 0.60 C ATOM 269 CG1 ILE A 17 3.317 4.156 -7.100 1.00 0.90 C ATOM 270 CG2 ILE A 17 5.044 4.063 -5.288 1.00 0.65 C ATOM 271 CD1 ILE A 17 3.354 5.669 -7.059 1.00 1.05 C ATOM 0 H ILE A 17 2.541 0.639 -4.970 1.00 0.60 H new ATOM 0 HA ILE A 17 4.164 1.787 -6.999 1.00 0.52 H new ATOM 0 HB ILE A 17 2.951 3.673 -5.038 1.00 0.60 H new ATOM 0 HG12 ILE A 17 3.980 3.809 -7.893 1.00 0.90 H new ATOM 0 HG13 ILE A 17 2.309 3.835 -7.364 1.00 0.90 H new ATOM 0 HG21 ILE A 17 4.942 5.141 -5.164 1.00 0.65 H new ATOM 0 HG22 ILE A 17 5.306 3.611 -4.331 1.00 0.65 H new ATOM 0 HG23 ILE A 17 5.829 3.854 -6.015 1.00 0.65 H new ATOM 0 HD11 ILE A 17 3.053 6.067 -8.028 1.00 1.05 H new ATOM 0 HD12 ILE A 17 2.670 6.029 -6.291 1.00 1.05 H new ATOM 0 HD13 ILE A 17 4.366 6.002 -6.828 1.00 1.05 H new ATOM 283 N CYS A 18 6.088 1.125 -5.428 1.00 0.42 N ATOM 284 CA CYS A 18 7.157 0.697 -4.531 1.00 0.38 C ATOM 285 C CYS A 18 7.944 1.909 -4.036 1.00 0.33 C ATOM 286 O CYS A 18 8.668 2.544 -4.803 1.00 0.39 O ATOM 287 CB CYS A 18 8.089 -0.296 -5.236 1.00 0.46 C ATOM 288 SG CYS A 18 9.597 -0.715 -4.293 1.00 1.28 S ATOM 0 H CYS A 18 6.360 1.201 -6.408 1.00 0.42 H new ATOM 0 HA CYS A 18 6.710 0.195 -3.673 1.00 0.38 H new ATOM 0 HB2 CYS A 18 7.536 -1.213 -5.440 1.00 0.46 H new ATOM 0 HB3 CYS A 18 8.382 0.120 -6.200 1.00 0.46 H new ATOM 293 N PHE A 19 7.788 2.240 -2.759 1.00 0.29 N ATOM 294 CA PHE A 19 8.454 3.405 -2.186 1.00 0.28 C ATOM 295 C PHE A 19 9.749 3.037 -1.489 1.00 0.31 C ATOM 296 O PHE A 19 9.762 2.221 -0.573 1.00 0.45 O ATOM 297 CB PHE A 19 7.545 4.118 -1.180 1.00 0.32 C ATOM 298 CG PHE A 19 6.636 5.141 -1.788 1.00 0.38 C ATOM 299 CD1 PHE A 19 5.302 4.849 -2.021 1.00 0.45 C ATOM 300 CD2 PHE A 19 7.114 6.387 -2.138 1.00 0.55 C ATOM 301 CE1 PHE A 19 4.464 5.787 -2.590 1.00 0.55 C ATOM 302 CE2 PHE A 19 6.284 7.327 -2.707 1.00 0.67 C ATOM 303 CZ PHE A 19 4.950 7.046 -2.895 1.00 0.64 C ATOM 0 H PHE A 19 7.207 1.719 -2.102 1.00 0.29 H new ATOM 0 HA PHE A 19 8.680 4.069 -3.021 1.00 0.28 H new ATOM 0 HB2 PHE A 19 6.940 3.373 -0.663 1.00 0.32 H new ATOM 0 HB3 PHE A 19 8.166 4.603 -0.427 1.00 0.32 H new ATOM 0 HD1 PHE A 19 4.913 3.877 -1.755 1.00 0.45 H new ATOM 0 HD2 PHE A 19 8.152 6.628 -1.964 1.00 0.55 H new ATOM 0 HE1 PHE A 19 3.433 5.539 -2.796 1.00 0.55 H new ATOM 0 HE2 PHE A 19 6.680 8.286 -3.006 1.00 0.67 H new ATOM 0 HZ PHE A 19 4.285 7.805 -3.279 1.00 0.64 H new ATOM 313 N PRO A 20 10.865 3.631 -1.910 1.00 0.32 N ATOM 314 CA PRO A 20 12.093 3.563 -1.146 1.00 0.37 C ATOM 315 C PRO A 20 12.071 4.612 -0.036 1.00 0.38 C ATOM 316 O PRO A 20 12.397 5.781 -0.252 1.00 0.44 O ATOM 317 CB PRO A 20 13.162 3.858 -2.195 1.00 0.45 C ATOM 318 CG PRO A 20 12.490 4.735 -3.199 1.00 0.48 C ATOM 319 CD PRO A 20 11.018 4.403 -3.156 1.00 0.44 C ATOM 0 HA PRO A 20 12.260 2.610 -0.644 1.00 0.37 H new ATOM 0 HB2 PRO A 20 14.024 4.356 -1.751 1.00 0.45 H new ATOM 0 HB3 PRO A 20 13.527 2.940 -2.655 1.00 0.45 H new ATOM 0 HG2 PRO A 20 12.656 5.787 -2.965 1.00 0.48 H new ATOM 0 HG3 PRO A 20 12.896 4.562 -4.196 1.00 0.48 H new ATOM 0 HD2 PRO A 20 10.405 5.304 -3.145 1.00 0.44 H new ATOM 0 HD3 PRO A 20 10.714 3.821 -4.026 1.00 0.44 H new ATOM 327 N GLY A 21 11.685 4.179 1.153 1.00 0.41 N ATOM 328 CA GLY A 21 11.445 5.100 2.243 1.00 0.49 C ATOM 329 C GLY A 21 10.174 4.744 2.987 1.00 0.49 C ATOM 330 O GLY A 21 10.050 3.633 3.503 1.00 0.59 O ATOM 0 H GLY A 21 11.532 3.197 1.384 1.00 0.41 H new ATOM 0 HA2 GLY A 21 12.290 5.082 2.931 1.00 0.49 H new ATOM 0 HA3 GLY A 21 11.371 6.116 1.855 1.00 0.49 H new ATOM 334 N ILE A 22 9.215 5.660 3.019 1.00 0.49 N ATOM 335 CA ILE A 22 7.956 5.425 3.720 1.00 0.53 C ATOM 336 C ILE A 22 6.760 5.932 2.919 1.00 0.49 C ATOM 337 O ILE A 22 6.887 6.832 2.089 1.00 0.68 O ATOM 338 CB ILE A 22 7.931 6.107 5.106 1.00 0.76 C ATOM 339 CG1 ILE A 22 8.307 7.587 4.978 1.00 0.90 C ATOM 340 CG2 ILE A 22 8.858 5.387 6.076 1.00 0.92 C ATOM 341 CD1 ILE A 22 8.132 8.373 6.258 1.00 1.20 C ATOM 0 H ILE A 22 9.283 6.573 2.569 1.00 0.49 H new ATOM 0 HA ILE A 22 7.884 4.345 3.845 1.00 0.53 H new ATOM 0 HB ILE A 22 6.919 6.047 5.506 1.00 0.76 H new ATOM 0 HG12 ILE A 22 9.345 7.662 4.655 1.00 0.90 H new ATOM 0 HG13 ILE A 22 7.697 8.041 4.197 1.00 0.90 H new ATOM 0 HG21 ILE A 22 8.826 5.883 7.046 1.00 0.92 H new ATOM 0 HG22 ILE A 22 8.536 4.352 6.187 1.00 0.92 H new ATOM 0 HG23 ILE A 22 9.877 5.410 5.690 1.00 0.92 H new ATOM 0 HD11 ILE A 22 8.418 9.411 6.089 1.00 1.20 H new ATOM 0 HD12 ILE A 22 7.089 8.330 6.572 1.00 1.20 H new ATOM 0 HD13 ILE A 22 8.763 7.945 7.037 1.00 1.20 H new ATOM 353 N CYS A 23 5.607 5.333 3.171 1.00 0.44 N ATOM 354 CA CYS A 23 4.359 5.768 2.602 1.00 0.47 C ATOM 355 C CYS A 23 3.577 6.564 3.627 1.00 1.01 C ATOM 356 O CYS A 23 3.562 6.215 4.809 1.00 1.44 O ATOM 357 CB CYS A 23 3.569 4.542 2.172 1.00 0.44 C ATOM 358 SG CYS A 23 4.255 3.725 0.711 1.00 1.10 S ATOM 0 H CYS A 23 5.519 4.523 3.784 1.00 0.44 H new ATOM 0 HA CYS A 23 4.543 6.407 1.738 1.00 0.47 H new ATOM 0 HB2 CYS A 23 3.538 3.830 2.997 1.00 0.44 H new ATOM 0 HB3 CYS A 23 2.540 4.835 1.966 1.00 0.44 H new ATOM 363 N ARG A 24 2.936 7.637 3.199 1.00 1.34 N ATOM 364 CA ARG A 24 2.152 8.428 4.132 1.00 2.03 C ATOM 365 C ARG A 24 0.789 8.822 3.567 1.00 1.70 C ATOM 366 O ARG A 24 -0.195 8.731 4.287 1.00 2.52 O ATOM 367 CB ARG A 24 2.939 9.682 4.535 1.00 2.84 C ATOM 368 CG ARG A 24 3.457 10.486 3.351 1.00 2.78 C ATOM 369 CD ARG A 24 4.210 11.729 3.794 1.00 3.26 C ATOM 370 NE ARG A 24 3.340 12.706 4.448 1.00 3.72 N ATOM 371 CZ ARG A 24 3.680 13.978 4.658 1.00 4.36 C ATOM 372 NH1 ARG A 24 4.871 14.419 4.277 1.00 4.62 N ATOM 373 NH2 ARG A 24 2.830 14.807 5.249 1.00 5.09 N ATOM 0 H ARG A 24 2.940 7.975 2.237 1.00 1.34 H new ATOM 0 HA ARG A 24 1.965 7.807 5.008 1.00 2.03 H new ATOM 0 HB2 ARG A 24 2.300 10.321 5.145 1.00 2.84 H new ATOM 0 HB3 ARG A 24 3.782 9.386 5.159 1.00 2.84 H new ATOM 0 HG2 ARG A 24 4.114 9.860 2.747 1.00 2.78 H new ATOM 0 HG3 ARG A 24 2.620 10.776 2.716 1.00 2.78 H new ATOM 0 HD2 ARG A 24 5.008 11.442 4.479 1.00 3.26 H new ATOM 0 HD3 ARG A 24 4.684 12.191 2.928 1.00 3.26 H new ATOM 0 HE ARG A 24 2.420 12.396 4.762 1.00 3.72 H new ATOM 0 HH11 ARG A 24 5.528 13.785 3.823 1.00 4.62 H new ATOM 0 HH12 ARG A 24 5.130 15.392 4.438 1.00 4.62 H new ATOM 0 HH21 ARG A 24 1.913 14.472 5.544 1.00 5.09 H new ATOM 0 HH22 ARG A 24 3.093 15.779 5.408 1.00 5.09 H new ATOM 387 N ARG A 25 0.727 9.172 2.273 1.00 0.74 N ATOM 388 CA ARG A 25 -0.533 9.537 1.596 1.00 0.67 C ATOM 389 C ARG A 25 -0.270 9.961 0.147 1.00 0.70 C ATOM 390 O ARG A 25 0.722 10.639 -0.127 1.00 1.06 O ATOM 391 CB ARG A 25 -1.268 10.708 2.289 1.00 1.35 C ATOM 392 CG ARG A 25 -2.242 10.322 3.398 1.00 2.04 C ATOM 393 CD ARG A 25 -3.414 9.504 2.879 1.00 2.43 C ATOM 394 NE ARG A 25 -4.312 9.099 3.959 1.00 2.56 N ATOM 395 CZ ARG A 25 -5.626 8.922 3.819 1.00 3.17 C ATOM 396 NH1 ARG A 25 -6.217 9.149 2.651 1.00 3.77 N ATOM 397 NH2 ARG A 25 -6.351 8.530 4.858 1.00 3.50 N ATOM 0 H ARG A 25 1.545 9.211 1.665 1.00 0.74 H new ATOM 0 HA ARG A 25 -1.157 8.644 1.640 1.00 0.67 H new ATOM 0 HB2 ARG A 25 -0.521 11.383 2.707 1.00 1.35 H new ATOM 0 HB3 ARG A 25 -1.815 11.268 1.530 1.00 1.35 H new ATOM 0 HG2 ARG A 25 -1.713 9.751 4.161 1.00 2.04 H new ATOM 0 HG3 ARG A 25 -2.617 11.225 3.879 1.00 2.04 H new ATOM 0 HD2 ARG A 25 -3.969 10.088 2.145 1.00 2.43 H new ATOM 0 HD3 ARG A 25 -3.040 8.618 2.365 1.00 2.43 H new ATOM 0 HE ARG A 25 -3.906 8.941 4.881 1.00 2.56 H new ATOM 0 HH11 ARG A 25 -5.665 9.461 1.852 1.00 3.77 H new ATOM 0 HH12 ARG A 25 -7.223 9.011 2.553 1.00 3.77 H new ATOM 0 HH21 ARG A 25 -5.903 8.365 5.759 1.00 3.50 H new ATOM 0 HH22 ARG A 25 -7.357 8.393 4.756 1.00 3.50 H new ATOM 411 N PRO A 26 -1.139 9.562 -0.800 1.00 0.83 N ATOM 412 CA PRO A 26 -2.139 8.525 -0.586 1.00 0.67 C ATOM 413 C PRO A 26 -1.578 7.168 -0.954 1.00 0.48 C ATOM 414 O PRO A 26 -1.583 6.783 -2.126 1.00 0.57 O ATOM 415 CB PRO A 26 -3.242 8.888 -1.595 1.00 0.85 C ATOM 416 CG PRO A 26 -2.773 10.129 -2.287 1.00 1.34 C ATOM 417 CD PRO A 26 -1.282 10.149 -2.125 1.00 1.20 C ATOM 0 HA PRO A 26 -2.476 8.474 0.449 1.00 0.67 H new ATOM 0 HB2 PRO A 26 -3.400 8.079 -2.308 1.00 0.85 H new ATOM 0 HB3 PRO A 26 -4.193 9.058 -1.090 1.00 0.85 H new ATOM 0 HG2 PRO A 26 -3.052 10.118 -3.341 1.00 1.34 H new ATOM 0 HG3 PRO A 26 -3.226 11.017 -1.847 1.00 1.34 H new ATOM 0 HD2 PRO A 26 -0.776 9.563 -2.892 1.00 1.20 H new ATOM 0 HD3 PRO A 26 -0.875 11.159 -2.175 1.00 1.20 H new ATOM 425 N TYR A 27 -1.162 6.421 0.046 1.00 0.36 N ATOM 426 CA TYR A 27 -0.534 5.129 -0.164 1.00 0.34 C ATOM 427 C TYR A 27 -0.602 4.346 1.110 1.00 0.34 C ATOM 428 O TYR A 27 -0.244 4.849 2.177 1.00 0.51 O ATOM 429 CB TYR A 27 0.937 5.257 -0.576 1.00 0.37 C ATOM 430 CG TYR A 27 1.156 5.998 -1.871 1.00 0.39 C ATOM 431 CD1 TYR A 27 1.059 5.344 -3.090 1.00 0.38 C ATOM 432 CD2 TYR A 27 1.434 7.357 -1.875 1.00 0.53 C ATOM 433 CE1 TYR A 27 1.235 6.026 -4.276 1.00 0.45 C ATOM 434 CE2 TYR A 27 1.611 8.044 -3.056 1.00 0.60 C ATOM 435 CZ TYR A 27 1.510 7.376 -4.254 1.00 0.52 C ATOM 436 OH TYR A 27 1.693 8.058 -5.435 1.00 0.64 O ATOM 0 H TYR A 27 -1.248 6.689 1.026 1.00 0.36 H new ATOM 0 HA TYR A 27 -1.069 4.629 -0.971 1.00 0.34 H new ATOM 0 HB2 TYR A 27 1.482 5.768 0.218 1.00 0.37 H new ATOM 0 HB3 TYR A 27 1.366 4.259 -0.665 1.00 0.37 H new ATOM 0 HD1 TYR A 27 0.843 4.286 -3.111 1.00 0.38 H new ATOM 0 HD2 TYR A 27 1.513 7.885 -0.936 1.00 0.53 H new ATOM 0 HE1 TYR A 27 1.158 5.504 -5.218 1.00 0.45 H new ATOM 0 HE2 TYR A 27 1.828 9.102 -3.041 1.00 0.60 H new ATOM 0 HH TYR A 27 1.877 9.001 -5.243 1.00 0.64 H new ATOM 446 N TYR A 28 -1.034 3.126 1.003 1.00 0.33 N ATOM 447 CA TYR A 28 -1.138 2.285 2.165 1.00 0.35 C ATOM 448 C TYR A 28 -0.070 1.214 2.098 1.00 0.33 C ATOM 449 O TYR A 28 0.079 0.526 1.084 1.00 0.33 O ATOM 450 CB TYR A 28 -2.548 1.697 2.306 1.00 0.42 C ATOM 451 CG TYR A 28 -3.003 0.802 1.172 1.00 0.44 C ATOM 452 CD1 TYR A 28 -2.964 -0.591 1.276 1.00 0.51 C ATOM 453 CD2 TYR A 28 -3.441 1.356 -0.022 1.00 0.50 C ATOM 454 CE1 TYR A 28 -3.349 -1.391 0.215 1.00 0.58 C ATOM 455 CE2 TYR A 28 -3.834 0.560 -1.077 1.00 0.57 C ATOM 456 CZ TYR A 28 -3.893 -0.876 -0.859 1.00 0.61 C ATOM 457 OH TYR A 28 -4.161 -1.590 -2.022 1.00 0.71 O ATOM 0 H TYR A 28 -1.320 2.688 0.127 1.00 0.33 H new ATOM 0 HA TYR A 28 -0.971 2.882 3.062 1.00 0.35 H new ATOM 0 HB2 TYR A 28 -2.593 1.127 3.234 1.00 0.42 H new ATOM 0 HB3 TYR A 28 -3.257 2.520 2.402 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -2.629 -1.048 2.195 1.00 0.51 H new ATOM 0 HD2 TYR A 28 -3.475 2.430 -0.127 1.00 0.50 H new ATOM 0 HE1 TYR A 28 -3.198 -2.459 0.274 1.00 0.58 H new ATOM 0 HE2 TYR A 28 -4.090 0.989 -2.034 1.00 0.57 H new ATOM 0 HH TYR A 28 -4.568 -0.994 -2.685 1.00 0.71 H new ATOM 467 N TRP A 29 0.690 1.115 3.171 1.00 0.33 N ATOM 468 CA TRP A 29 1.823 0.215 3.237 1.00 0.34 C ATOM 469 C TRP A 29 1.363 -1.240 3.295 1.00 0.37 C ATOM 470 O TRP A 29 0.667 -1.655 4.225 1.00 0.40 O ATOM 471 CB TRP A 29 2.690 0.581 4.449 1.00 0.39 C ATOM 472 CG TRP A 29 3.882 -0.306 4.653 1.00 0.40 C ATOM 473 CD1 TRP A 29 5.135 -0.129 4.147 1.00 0.40 C ATOM 474 CD2 TRP A 29 3.929 -1.508 5.424 1.00 0.44 C ATOM 475 NE1 TRP A 29 5.956 -1.147 4.554 1.00 0.44 N ATOM 476 CE2 TRP A 29 5.237 -2.010 5.336 1.00 0.46 C ATOM 477 CE3 TRP A 29 2.988 -2.207 6.175 1.00 0.48 C ATOM 478 CZ2 TRP A 29 5.628 -3.183 5.974 1.00 0.50 C ATOM 479 CZ3 TRP A 29 3.374 -3.372 6.806 1.00 0.53 C ATOM 480 CH2 TRP A 29 4.684 -3.850 6.701 1.00 0.54 C ATOM 0 H TRP A 29 0.539 1.657 4.022 1.00 0.33 H new ATOM 0 HA TRP A 29 2.422 0.322 2.333 1.00 0.34 H new ATOM 0 HB2 TRP A 29 3.033 1.609 4.336 1.00 0.39 H new ATOM 0 HB3 TRP A 29 2.071 0.548 5.346 1.00 0.39 H new ATOM 0 HD1 TRP A 29 5.437 0.694 3.517 1.00 0.40 H new ATOM 0 HE1 TRP A 29 6.942 -1.246 4.314 1.00 0.44 H new ATOM 0 HE3 TRP A 29 1.975 -1.844 6.262 1.00 0.48 H new ATOM 0 HZ2 TRP A 29 6.640 -3.552 5.897 1.00 0.50 H new ATOM 0 HZ3 TRP A 29 2.653 -3.924 7.390 1.00 0.53 H new ATOM 0 HH2 TRP A 29 4.955 -4.766 7.205 1.00 0.54 H new ATOM 491 N ILE A 30 1.735 -1.991 2.275 1.00 0.37 N ATOM 492 CA ILE A 30 1.454 -3.411 2.208 1.00 0.40 C ATOM 493 C ILE A 30 2.761 -4.199 2.098 1.00 0.41 C ATOM 494 O ILE A 30 3.289 -4.399 1.013 1.00 0.43 O ATOM 495 CB ILE A 30 0.529 -3.744 1.005 1.00 0.44 C ATOM 496 CG1 ILE A 30 1.027 -3.085 -0.293 1.00 0.50 C ATOM 497 CG2 ILE A 30 -0.888 -3.294 1.302 1.00 0.48 C ATOM 498 CD1 ILE A 30 0.310 -3.554 -1.536 1.00 0.72 C ATOM 0 H ILE A 30 2.243 -1.631 1.467 1.00 0.37 H new ATOM 0 HA ILE A 30 0.936 -3.698 3.123 1.00 0.40 H new ATOM 0 HB ILE A 30 0.547 -4.824 0.859 1.00 0.44 H new ATOM 0 HG12 ILE A 30 0.913 -2.004 -0.206 1.00 0.50 H new ATOM 0 HG13 ILE A 30 2.093 -3.285 -0.404 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -1.530 -3.531 0.454 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -1.255 -3.809 2.190 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -0.899 -2.218 1.476 1.00 0.48 H new ATOM 0 HD11 ILE A 30 0.719 -3.042 -2.407 1.00 0.72 H new ATOM 0 HD12 ILE A 30 0.445 -4.630 -1.650 1.00 0.72 H new ATOM 0 HD13 ILE A 30 -0.753 -3.329 -1.450 1.00 0.72 H new ATOM 510 N GLY A 31 3.264 -4.669 3.228 1.00 0.43 N ATOM 511 CA GLY A 31 4.509 -5.426 3.245 1.00 0.47 C ATOM 512 C GLY A 31 5.704 -4.630 2.733 1.00 0.41 C ATOM 513 O GLY A 31 5.645 -3.407 2.616 1.00 0.41 O ATOM 0 H GLY A 31 2.833 -4.541 4.143 1.00 0.43 H new ATOM 0 HA2 GLY A 31 4.711 -5.757 4.264 1.00 0.47 H new ATOM 0 HA3 GLY A 31 4.390 -6.322 2.636 1.00 0.47 H new ATOM 517 N THR A 32 6.795 -5.319 2.419 1.00 0.44 N ATOM 518 CA THR A 32 8.024 -4.642 2.021 1.00 0.42 C ATOM 519 C THR A 32 8.379 -4.860 0.548 1.00 0.42 C ATOM 520 O THR A 32 8.013 -5.864 -0.064 1.00 0.53 O ATOM 521 CB THR A 32 9.209 -5.080 2.904 1.00 0.47 C ATOM 522 OG1 THR A 32 9.074 -6.463 3.264 1.00 0.62 O ATOM 523 CG2 THR A 32 9.296 -4.224 4.159 1.00 0.53 C ATOM 0 H THR A 32 6.854 -6.337 2.432 1.00 0.44 H new ATOM 0 HA THR A 32 7.835 -3.578 2.160 1.00 0.42 H new ATOM 0 HB THR A 32 10.127 -4.947 2.331 1.00 0.47 H new ATOM 0 HG1 THR A 32 9.833 -6.731 3.823 1.00 0.62 H new ATOM 0 HG21 THR A 32 10.140 -4.552 4.766 1.00 0.53 H new ATOM 0 HG22 THR A 32 9.435 -3.180 3.878 1.00 0.53 H new ATOM 0 HG23 THR A 32 8.375 -4.325 4.733 1.00 0.53 H new ATOM 531 N CYS A 33 9.077 -3.876 0.001 1.00 0.44 N ATOM 532 CA CYS A 33 9.599 -3.904 -1.360 1.00 0.45 C ATOM 533 C CYS A 33 11.112 -3.719 -1.266 1.00 0.53 C ATOM 534 O CYS A 33 11.633 -3.654 -0.160 1.00 0.94 O ATOM 535 CB CYS A 33 8.943 -2.784 -2.185 1.00 0.52 C ATOM 536 SG CYS A 33 9.436 -2.709 -3.939 1.00 1.07 S ATOM 0 H CYS A 33 9.302 -3.016 0.501 1.00 0.44 H new ATOM 0 HA CYS A 33 9.375 -4.847 -1.858 1.00 0.45 H new ATOM 0 HB2 CYS A 33 7.861 -2.906 -2.135 1.00 0.52 H new ATOM 0 HB3 CYS A 33 9.178 -1.827 -1.718 1.00 0.52 H new ATOM 541 N ASN A 34 11.822 -3.649 -2.390 1.00 0.51 N ATOM 542 CA ASN A 34 13.281 -3.497 -2.361 1.00 0.61 C ATOM 543 C ASN A 34 13.926 -4.657 -1.598 1.00 0.72 C ATOM 544 O ASN A 34 13.313 -5.711 -1.418 1.00 1.54 O ATOM 545 CB ASN A 34 13.669 -2.155 -1.716 1.00 0.73 C ATOM 546 CG ASN A 34 13.473 -0.971 -2.645 1.00 0.80 C ATOM 547 OD1 ASN A 34 13.640 -1.087 -3.859 1.00 1.42 O ATOM 548 ND2 ASN A 34 13.112 0.178 -2.083 1.00 0.76 N ATOM 0 H ASN A 34 11.419 -3.694 -3.326 1.00 0.51 H new ATOM 0 HA ASN A 34 13.648 -3.509 -3.387 1.00 0.61 H new ATOM 0 HB2 ASN A 34 13.073 -2.006 -0.815 1.00 0.73 H new ATOM 0 HB3 ASN A 34 14.713 -2.196 -1.405 1.00 0.73 H new ATOM 0 HD21 ASN A 34 12.963 1.004 -2.662 1.00 0.76 H new ATOM 0 HD22 ASN A 34 12.984 0.233 -1.073 1.00 0.76 H new ATOM 555 N ASN A 35 15.165 -4.477 -1.163 1.00 0.89 N ATOM 556 CA ASN A 35 15.870 -5.525 -0.434 1.00 1.02 C ATOM 557 C ASN A 35 16.039 -5.153 1.037 1.00 1.00 C ATOM 558 O ASN A 35 17.103 -4.697 1.453 1.00 1.49 O ATOM 559 CB ASN A 35 17.235 -5.800 -1.075 1.00 1.31 C ATOM 560 CG ASN A 35 17.116 -6.389 -2.469 1.00 1.98 C ATOM 561 OD1 ASN A 35 16.146 -7.076 -2.784 1.00 2.54 O ATOM 562 ND2 ASN A 35 18.100 -6.126 -3.312 1.00 2.53 N ATOM 0 H ASN A 35 15.702 -3.621 -1.300 1.00 0.89 H new ATOM 0 HA ASN A 35 15.269 -6.433 -0.487 1.00 1.02 H new ATOM 0 HB2 ASN A 35 17.803 -4.871 -1.124 1.00 1.31 H new ATOM 0 HB3 ASN A 35 17.798 -6.485 -0.442 1.00 1.31 H new ATOM 0 HD21 ASN A 35 18.071 -6.497 -4.262 1.00 2.53 H new ATOM 0 HD22 ASN A 35 18.888 -5.552 -3.013 1.00 2.53 H new ATOM 569 N GLY A 36 14.970 -5.312 1.808 1.00 0.95 N ATOM 570 CA GLY A 36 15.032 -5.073 3.240 1.00 1.12 C ATOM 571 C GLY A 36 14.286 -3.816 3.615 1.00 0.91 C ATOM 572 O GLY A 36 13.427 -3.819 4.501 1.00 1.05 O ATOM 0 H GLY A 36 14.055 -5.604 1.465 1.00 0.95 H new ATOM 0 HA2 GLY A 36 14.607 -5.924 3.772 1.00 1.12 H new ATOM 0 HA3 GLY A 36 16.073 -4.989 3.553 1.00 1.12 H new ATOM 576 N ILE A 37 14.629 -2.742 2.929 1.00 0.76 N ATOM 577 CA ILE A 37 13.895 -1.494 3.014 1.00 0.74 C ATOM 578 C ILE A 37 12.618 -1.599 2.191 1.00 0.92 C ATOM 579 O ILE A 37 11.970 -2.638 2.192 1.00 1.87 O ATOM 580 CB ILE A 37 14.753 -0.329 2.497 1.00 0.82 C ATOM 581 CG1 ILE A 37 15.475 -0.726 1.207 1.00 1.12 C ATOM 582 CG2 ILE A 37 15.748 0.110 3.562 1.00 1.32 C ATOM 583 CD1 ILE A 37 16.205 0.421 0.561 1.00 1.36 C ATOM 0 H ILE A 37 15.427 -2.711 2.295 1.00 0.76 H new ATOM 0 HA ILE A 37 13.643 -1.303 4.057 1.00 0.74 H new ATOM 0 HB ILE A 37 14.098 0.513 2.274 1.00 0.82 H new ATOM 0 HG12 ILE A 37 16.185 -1.523 1.426 1.00 1.12 H new ATOM 0 HG13 ILE A 37 14.749 -1.130 0.501 1.00 1.12 H new ATOM 0 HG21 ILE A 37 16.348 0.936 3.181 1.00 1.32 H new ATOM 0 HG22 ILE A 37 15.209 0.434 4.452 1.00 1.32 H new ATOM 0 HG23 ILE A 37 16.400 -0.725 3.817 1.00 1.32 H new ATOM 0 HD11 ILE A 37 16.696 0.074 -0.348 1.00 1.36 H new ATOM 0 HD12 ILE A 37 15.495 1.210 0.312 1.00 1.36 H new ATOM 0 HD13 ILE A 37 16.953 0.811 1.251 1.00 1.36 H new ATOM 595 N GLY A 38 12.230 -0.513 1.535 1.00 0.49 N ATOM 596 CA GLY A 38 11.187 -0.592 0.546 1.00 0.67 C ATOM 597 C GLY A 38 9.812 -0.707 1.148 1.00 0.51 C ATOM 598 O GLY A 38 9.414 -1.761 1.634 1.00 0.79 O ATOM 0 H GLY A 38 12.622 0.418 1.674 1.00 0.49 H new ATOM 0 HA2 GLY A 38 11.227 0.294 -0.088 1.00 0.67 H new ATOM 0 HA3 GLY A 38 11.369 -1.453 -0.098 1.00 0.67 H new ATOM 602 N SER A 39 9.093 0.380 1.128 1.00 0.39 N ATOM 603 CA SER A 39 7.714 0.371 1.524 1.00 0.42 C ATOM 604 C SER A 39 6.865 -0.058 0.340 1.00 0.41 C ATOM 605 O SER A 39 6.597 0.730 -0.569 1.00 0.50 O ATOM 606 CB SER A 39 7.318 1.758 2.022 1.00 0.46 C ATOM 607 OG SER A 39 7.907 2.027 3.286 1.00 1.25 O ATOM 0 H SER A 39 9.445 1.293 0.838 1.00 0.39 H new ATOM 0 HA SER A 39 7.555 -0.336 2.338 1.00 0.42 H new ATOM 0 HB2 SER A 39 7.633 2.512 1.301 1.00 0.46 H new ATOM 0 HB3 SER A 39 6.233 1.825 2.100 1.00 0.46 H new ATOM 0 HG SER A 39 8.782 2.449 3.156 1.00 1.25 H new ATOM 613 N CYS A 40 6.496 -1.331 0.324 1.00 0.40 N ATOM 614 CA CYS A 40 5.605 -1.843 -0.697 1.00 0.41 C ATOM 615 C CYS A 40 4.224 -1.316 -0.412 1.00 0.38 C ATOM 616 O CYS A 40 3.602 -1.714 0.555 1.00 0.47 O ATOM 617 CB CYS A 40 5.592 -3.381 -0.703 1.00 0.50 C ATOM 618 SG CYS A 40 4.410 -4.131 -1.882 1.00 0.87 S ATOM 0 H CYS A 40 6.801 -2.024 1.007 1.00 0.40 H new ATOM 0 HA CYS A 40 5.948 -1.516 -1.679 1.00 0.41 H new ATOM 0 HB2 CYS A 40 6.595 -3.738 -0.938 1.00 0.50 H new ATOM 0 HB3 CYS A 40 5.355 -3.733 0.301 1.00 0.50 H new ATOM 623 N CYS A 41 3.781 -0.366 -1.196 1.00 0.39 N ATOM 624 CA CYS A 41 2.460 0.173 -1.026 1.00 0.42 C ATOM 625 C CYS A 41 1.713 0.113 -2.333 1.00 0.52 C ATOM 626 O CYS A 41 2.268 -0.266 -3.368 1.00 1.02 O ATOM 627 CB CYS A 41 2.548 1.613 -0.547 1.00 0.50 C ATOM 628 SG CYS A 41 3.609 1.824 0.910 1.00 0.89 S ATOM 0 H CYS A 41 4.318 0.049 -1.958 1.00 0.39 H new ATOM 0 HA CYS A 41 1.926 -0.418 -0.282 1.00 0.42 H new ATOM 0 HB2 CYS A 41 2.928 2.235 -1.357 1.00 0.50 H new ATOM 0 HB3 CYS A 41 1.546 1.972 -0.313 1.00 0.50 H new ATOM 633 N ALA A 42 0.455 0.471 -2.298 1.00 0.37 N ATOM 634 CA ALA A 42 -0.288 0.607 -3.515 1.00 0.42 C ATOM 635 C ALA A 42 -1.002 1.938 -3.534 1.00 0.38 C ATOM 636 O ALA A 42 -1.497 2.397 -2.504 1.00 0.40 O ATOM 637 CB ALA A 42 -1.236 -0.568 -3.711 1.00 0.55 C ATOM 0 H ALA A 42 -0.069 0.671 -1.446 1.00 0.37 H new ATOM 0 HA ALA A 42 0.400 0.590 -4.360 1.00 0.42 H new ATOM 0 HB1 ALA A 42 -1.787 -0.439 -4.642 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -0.663 -1.494 -3.754 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -1.937 -0.613 -2.878 1.00 0.55 H new ATOM 643 N ARG A 43 -1.001 2.573 -4.702 1.00 0.39 N ATOM 644 CA ARG A 43 -1.520 3.920 -4.844 1.00 0.40 C ATOM 645 C ARG A 43 -2.994 3.983 -4.488 1.00 0.41 C ATOM 646 O ARG A 43 -3.853 3.459 -5.201 1.00 0.46 O ATOM 647 CB ARG A 43 -1.300 4.438 -6.264 1.00 0.48 C ATOM 648 CG ARG A 43 -1.719 5.887 -6.439 1.00 1.10 C ATOM 649 CD ARG A 43 -1.509 6.358 -7.863 1.00 1.40 C ATOM 650 NE ARG A 43 -2.293 5.576 -8.819 1.00 2.15 N ATOM 651 CZ ARG A 43 -2.138 5.631 -10.140 1.00 2.88 C ATOM 652 NH1 ARG A 43 -1.226 6.433 -10.676 1.00 3.08 N ATOM 653 NH2 ARG A 43 -2.900 4.877 -10.924 1.00 3.86 N ATOM 0 H ARG A 43 -0.643 2.169 -5.567 1.00 0.39 H new ATOM 0 HA ARG A 43 -0.974 4.558 -4.149 1.00 0.40 H new ATOM 0 HB2 ARG A 43 -0.246 4.337 -6.522 1.00 0.48 H new ATOM 0 HB3 ARG A 43 -1.861 3.817 -6.962 1.00 0.48 H new ATOM 0 HG2 ARG A 43 -2.769 5.998 -6.169 1.00 1.10 H new ATOM 0 HG3 ARG A 43 -1.147 6.517 -5.758 1.00 1.10 H new ATOM 0 HD2 ARG A 43 -1.785 7.410 -7.942 1.00 1.40 H new ATOM 0 HD3 ARG A 43 -0.451 6.286 -8.117 1.00 1.40 H new ATOM 0 HE ARG A 43 -3.006 4.947 -8.449 1.00 2.15 H new ATOM 0 HH11 ARG A 43 -0.639 7.012 -10.075 1.00 3.08 H new ATOM 0 HH12 ARG A 43 -1.112 6.471 -11.689 1.00 3.08 H new ATOM 0 HH21 ARG A 43 -3.600 4.259 -10.513 1.00 3.86 H new ATOM 0 HH22 ARG A 43 -2.785 4.916 -11.937 1.00 3.86 H new ATOM 667 N GLY A 44 -3.266 4.639 -3.381 1.00 0.44 N ATOM 668 CA GLY A 44 -4.614 4.757 -2.896 1.00 0.50 C ATOM 669 C GLY A 44 -4.701 4.518 -1.418 1.00 0.76 C ATOM 670 O GLY A 44 -3.705 4.629 -0.702 1.00 1.54 O ATOM 0 H GLY A 44 -2.564 5.099 -2.801 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -4.996 5.752 -3.126 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -5.251 4.042 -3.417 1.00 0.50 H new ATOM 674 N TRP A 45 -5.886 4.180 -0.957 1.00 0.65 N ATOM 675 CA TRP A 45 -6.096 3.943 0.450 1.00 0.99 C ATOM 676 C TRP A 45 -7.085 2.816 0.639 1.00 1.09 C ATOM 677 O TRP A 45 -8.246 2.930 0.246 1.00 1.30 O ATOM 678 CB TRP A 45 -6.622 5.209 1.120 1.00 1.43 C ATOM 679 CG TRP A 45 -6.396 5.220 2.592 1.00 1.21 C ATOM 680 CD1 TRP A 45 -7.334 5.200 3.580 1.00 1.42 C ATOM 681 CD2 TRP A 45 -5.128 5.242 3.235 1.00 1.01 C ATOM 682 NE1 TRP A 45 -6.718 5.215 4.807 1.00 1.36 N ATOM 683 CE2 TRP A 45 -5.361 5.242 4.620 1.00 1.20 C ATOM 684 CE3 TRP A 45 -3.818 5.264 2.766 1.00 0.99 C ATOM 685 CZ2 TRP A 45 -4.322 5.262 5.545 1.00 1.46 C ATOM 686 CZ3 TRP A 45 -2.787 5.285 3.685 1.00 1.31 C ATOM 687 CH2 TRP A 45 -3.044 5.284 5.060 1.00 1.55 C ATOM 0 H TRP A 45 -6.717 4.064 -1.538 1.00 0.65 H new ATOM 0 HA TRP A 45 -5.146 3.667 0.908 1.00 0.99 H new ATOM 0 HB2 TRP A 45 -6.136 6.078 0.676 1.00 1.43 H new ATOM 0 HB3 TRP A 45 -7.689 5.304 0.920 1.00 1.43 H new ATOM 0 HD1 TRP A 45 -8.402 5.176 3.422 1.00 1.42 H new ATOM 0 HE1 TRP A 45 -7.193 5.207 5.710 1.00 1.36 H new ATOM 0 HE3 TRP A 45 -3.612 5.265 1.706 1.00 0.99 H new ATOM 0 HZ2 TRP A 45 -4.518 5.260 6.607 1.00 1.46 H new ATOM 0 HZ3 TRP A 45 -1.765 5.302 3.336 1.00 1.31 H new ATOM 0 HH2 TRP A 45 -2.216 5.301 5.753 1.00 1.55 H new ATOM 698 N ARG A 46 -6.635 1.735 1.245 1.00 1.37 N ATOM 699 CA ARG A 46 -7.503 0.604 1.487 1.00 1.74 C ATOM 700 C ARG A 46 -8.214 0.762 2.821 1.00 2.07 C ATOM 701 O ARG A 46 -7.599 1.150 3.815 1.00 2.48 O ATOM 702 CB ARG A 46 -6.703 -0.684 1.476 1.00 2.09 C ATOM 703 CG ARG A 46 -7.566 -1.920 1.297 1.00 2.17 C ATOM 704 CD ARG A 46 -6.741 -3.192 1.305 1.00 2.21 C ATOM 705 NE ARG A 46 -6.089 -3.457 0.025 1.00 2.18 N ATOM 706 CZ ARG A 46 -5.886 -4.681 -0.460 1.00 2.83 C ATOM 707 NH1 ARG A 46 -6.326 -5.744 0.209 1.00 3.53 N ATOM 708 NH2 ARG A 46 -5.257 -4.840 -1.616 1.00 3.25 N ATOM 0 H ARG A 46 -5.678 1.618 1.577 1.00 1.37 H new ATOM 0 HA ARG A 46 -8.249 0.563 0.693 1.00 1.74 H new ATOM 0 HB2 ARG A 46 -5.969 -0.642 0.672 1.00 2.09 H new ATOM 0 HB3 ARG A 46 -6.148 -0.768 2.410 1.00 2.09 H new ATOM 0 HG2 ARG A 46 -8.308 -1.963 2.095 1.00 2.17 H new ATOM 0 HG3 ARG A 46 -8.113 -1.848 0.357 1.00 2.17 H new ATOM 0 HD2 ARG A 46 -5.983 -3.122 2.085 1.00 2.21 H new ATOM 0 HD3 ARG A 46 -7.384 -4.034 1.560 1.00 2.21 H new ATOM 0 HE ARG A 46 -5.772 -2.661 -0.528 1.00 2.18 H new ATOM 0 HH11 ARG A 46 -6.819 -5.622 1.094 1.00 3.53 H new ATOM 0 HH12 ARG A 46 -6.170 -6.681 -0.163 1.00 3.53 H new ATOM 0 HH21 ARG A 46 -4.928 -4.025 -2.134 1.00 3.25 H new ATOM 0 HH22 ARG A 46 -5.102 -5.777 -1.987 1.00 3.25 H new ATOM 722 N SER A 47 -9.501 0.449 2.823 1.00 2.31 N ATOM 723 CA SER A 47 -10.345 0.589 4.002 1.00 2.87 C ATOM 724 C SER A 47 -10.393 2.052 4.441 1.00 3.50 C ATOM 725 O SER A 47 -9.665 2.428 5.384 1.00 4.01 O ATOM 726 CB SER A 47 -9.844 -0.314 5.137 1.00 2.99 C ATOM 727 OG SER A 47 -10.822 -0.461 6.156 1.00 3.44 O ATOM 728 OXT SER A 47 -11.149 2.827 3.819 1.00 3.91 O ATOM 0 H SER A 47 -9.992 0.089 2.004 1.00 2.31 H new ATOM 0 HA SER A 47 -11.357 0.273 3.750 1.00 2.87 H new ATOM 0 HB2 SER A 47 -9.585 -1.294 4.736 1.00 2.99 H new ATOM 0 HB3 SER A 47 -8.933 0.107 5.563 1.00 2.99 H new ATOM 0 HG SER A 47 -10.473 -1.043 6.863 1.00 3.44 H new