USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 178 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 Set 1.1: A 15 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Set 1.2: A 17 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 13 ASN : amide:sc= -0.442 X(o=-0.44,f=-0.9) USER MOD Single : A 21 ASN : amide:sc= -2.43 K(o=-2.4,f=-1.6!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.335 9.575 -0.151 1.00 23.52 N ATOM 128 CA PRO A 7 -0.427 8.341 0.636 1.00 22.13 C ATOM 129 C PRO A 7 0.899 7.590 0.693 1.00 72.13 C ATOM 130 O PRO A 7 1.854 7.915 -0.013 1.00 21.54 O ATOM 131 CB PRO A 7 -1.475 7.518 -0.115 1.00 13.20 C ATOM 132 CG PRO A 7 -1.419 8.020 -1.516 1.00 40.20 C ATOM 133 CD PRO A 7 -1.077 9.482 -1.419 1.00 55.11 C ATOM 0 HA PRO A 7 -0.686 8.540 1.676 1.00 22.13 H new ATOM 0 HB2 PRO A 7 -1.250 6.453 -0.067 1.00 13.20 H new ATOM 0 HB3 PRO A 7 -2.467 7.654 0.315 1.00 13.20 H new ATOM 0 HG2 PRO A 7 -0.668 7.481 -2.094 1.00 40.20 H new ATOM 0 HG3 PRO A 7 -2.374 7.875 -2.021 1.00 40.20 H new ATOM 0 HD2 PRO A 7 -0.472 9.810 -2.264 1.00 55.11 H new ATOM 0 HD3 PRO A 7 -1.972 10.104 -1.408 1.00 55.11 H new ATOM 138 N PRO A 8 0.962 6.562 1.552 1.00 53.02 N ATOM 139 CA PRO A 8 2.166 5.743 1.721 1.00 50.34 C ATOM 140 C PRO A 8 2.449 4.870 0.503 1.00 44.54 C ATOM 141 O PRO A 8 3.571 4.834 -0.002 1.00 11.43 O ATOM 142 CB PRO A 8 1.837 4.875 2.937 1.00 72.51 C ATOM 143 CG PRO A 8 0.349 4.801 2.958 1.00 61.31 C ATOM 144 CD PRO A 8 -0.138 6.119 2.425 1.00 14.34 C ATOM 0 HA PRO A 8 3.060 6.354 1.846 1.00 50.34 H new ATOM 0 HB2 PRO A 8 2.281 3.884 2.848 1.00 72.51 H new ATOM 0 HB3 PRO A 8 2.224 5.317 3.855 1.00 72.51 H new ATOM 0 HG2 PRO A 8 -0.009 3.975 2.344 1.00 61.31 H new ATOM 0 HG3 PRO A 8 -0.019 4.629 3.969 1.00 61.31 H new ATOM 0 HD2 PRO A 8 -1.071 6.009 1.872 1.00 14.34 H new ATOM 0 HD3 PRO A 8 -0.326 6.832 3.228 1.00 14.34 H new ATOM 149 N CYS A 9 1.423 4.167 0.034 1.00 51.14 N ATOM 150 CA CYS A 9 1.560 3.294 -1.125 1.00 15.55 C ATOM 151 C CYS A 9 2.140 4.055 -2.314 1.00 54.44 C ATOM 152 O CYS A 9 2.766 3.466 -3.194 1.00 4.12 O ATOM 153 CB CYS A 9 0.204 2.693 -1.501 1.00 23.20 C ATOM 154 SG CYS A 9 0.233 0.889 -1.752 1.00 50.12 S ATOM 0 H CYS A 9 0.487 4.185 0.440 1.00 51.14 H new ATOM 0 HA CYS A 9 2.246 2.488 -0.863 1.00 15.55 H new ATOM 0 HB2 CYS A 9 -0.515 2.928 -0.717 1.00 23.20 H new ATOM 0 HB3 CYS A 9 -0.152 3.170 -2.414 1.00 23.20 H new ATOM 158 N GLU A 10 1.922 5.366 -2.332 1.00 24.42 N ATOM 159 CA GLU A 10 2.423 6.207 -3.414 1.00 63.45 C ATOM 160 C GLU A 10 3.895 6.548 -3.202 1.00 12.25 C ATOM 161 O GLU A 10 4.741 6.254 -4.047 1.00 54.13 O ATOM 162 CB GLU A 10 1.599 7.493 -3.511 1.00 75.14 C ATOM 163 CG GLU A 10 0.392 7.373 -4.428 1.00 64.42 C ATOM 164 CD GLU A 10 -0.277 8.709 -4.687 1.00 1.23 C ATOM 165 OE1 GLU A 10 0.440 9.683 -5.001 1.00 12.32 O ATOM 166 OE2 GLU A 10 -1.519 8.780 -4.576 1.00 15.32 O ATOM 0 H GLU A 10 1.403 5.868 -1.612 1.00 24.42 H new ATOM 0 HA GLU A 10 2.328 5.651 -4.347 1.00 63.45 H new ATOM 0 HB2 GLU A 10 1.261 7.774 -2.514 1.00 75.14 H new ATOM 0 HB3 GLU A 10 2.239 8.299 -3.870 1.00 75.14 H new ATOM 0 HG2 GLU A 10 0.703 6.936 -5.377 1.00 64.42 H new ATOM 0 HG3 GLU A 10 -0.331 6.689 -3.984 1.00 64.42 H new ATOM 171 N ASP A 11 4.193 7.172 -2.066 1.00 64.54 N ATOM 172 CA ASP A 11 5.564 7.553 -1.741 1.00 44.35 C ATOM 173 C ASP A 11 6.508 6.364 -1.885 1.00 72.41 C ATOM 174 O ASP A 11 7.443 6.392 -2.686 1.00 11.21 O ATOM 175 CB ASP A 11 5.636 8.110 -0.319 1.00 21.11 C ATOM 176 CG ASP A 11 5.897 9.603 -0.294 1.00 73.35 C ATOM 177 OD1 ASP A 11 7.040 10.011 -0.593 1.00 2.33 O ATOM 178 OD2 ASP A 11 4.960 10.365 0.022 1.00 34.40 O ATOM 0 H ASP A 11 3.505 7.424 -1.356 1.00 64.54 H new ATOM 0 HA ASP A 11 5.877 8.327 -2.442 1.00 44.35 H new ATOM 0 HB2 ASP A 11 4.700 7.899 0.198 1.00 21.11 H new ATOM 0 HB3 ASP A 11 6.426 7.597 0.229 1.00 21.11 H new ATOM 182 N VAL A 12 6.257 5.318 -1.102 1.00 62.43 N ATOM 183 CA VAL A 12 7.085 4.119 -1.141 1.00 75.20 C ATOM 184 C VAL A 12 6.821 3.311 -2.408 1.00 51.00 C ATOM 185 O VAL A 12 7.540 2.359 -2.709 1.00 12.22 O ATOM 186 CB VAL A 12 6.835 3.224 0.087 1.00 30.12 C ATOM 187 CG1 VAL A 12 7.029 4.014 1.371 1.00 64.11 C ATOM 188 CG2 VAL A 12 5.440 2.619 0.030 1.00 54.13 C ATOM 0 H VAL A 12 5.487 5.278 -0.434 1.00 62.43 H new ATOM 0 HA VAL A 12 8.123 4.450 -1.134 1.00 75.20 H new ATOM 0 HB VAL A 12 7.560 2.410 0.076 1.00 30.12 H new ATOM 0 HG11 VAL A 12 6.848 3.365 2.228 1.00 64.11 H new ATOM 0 HG12 VAL A 12 8.049 4.395 1.413 1.00 64.11 H new ATOM 0 HG13 VAL A 12 6.329 4.849 1.394 1.00 64.11 H new ATOM 0 HG21 VAL A 12 5.280 1.989 0.905 1.00 54.13 H new ATOM 0 HG22 VAL A 12 4.698 3.417 0.017 1.00 54.13 H new ATOM 0 HG23 VAL A 12 5.341 2.017 -0.873 1.00 54.13 H new ATOM 198 N ASN A 13 5.785 3.698 -3.145 1.00 74.45 N ATOM 199 CA ASN A 13 5.427 3.009 -4.380 1.00 54.41 C ATOM 200 C ASN A 13 5.281 1.509 -4.143 1.00 73.15 C ATOM 201 O ASN A 13 6.122 0.719 -4.568 1.00 63.50 O ATOM 202 CB ASN A 13 6.482 3.268 -5.458 1.00 52.21 C ATOM 203 CG ASN A 13 6.693 4.746 -5.717 1.00 14.42 C ATOM 204 OD1 ASN A 13 5.850 5.408 -6.324 1.00 34.04 O ATOM 205 ND2 ASN A 13 7.823 5.272 -5.259 1.00 10.22 N ATOM 0 H ASN A 13 5.179 4.484 -2.909 1.00 74.45 H new ATOM 0 HA ASN A 13 4.468 3.400 -4.720 1.00 54.41 H new ATOM 0 HB2 ASN A 13 7.426 2.817 -5.154 1.00 52.21 H new ATOM 0 HB3 ASN A 13 6.179 2.779 -6.384 1.00 52.21 H new ATOM 0 HD21 ASN A 13 8.021 6.262 -5.405 1.00 10.22 H new ATOM 0 HD22 ASN A 13 8.493 4.686 -4.761 1.00 10.22 H new ATOM 211 N GLY A 14 4.207 1.124 -3.462 1.00 4.23 N ATOM 212 CA GLY A 14 3.970 -0.280 -3.181 1.00 41.03 C ATOM 213 C GLY A 14 2.959 -0.897 -4.125 1.00 73.40 C ATOM 214 O GLY A 14 2.437 -0.223 -5.012 1.00 72.33 O ATOM 0 H GLY A 14 3.496 1.759 -3.099 1.00 4.23 H new ATOM 0 HA2 GLY A 14 4.911 -0.826 -3.254 1.00 41.03 H new ATOM 0 HA3 GLY A 14 3.618 -0.388 -2.155 1.00 41.03 H new ATOM 218 N GLN A 15 2.684 -2.185 -3.936 1.00 5.30 N ATOM 219 CA GLN A 15 1.729 -2.894 -4.781 1.00 72.43 C ATOM 220 C GLN A 15 0.530 -3.369 -3.967 1.00 70.20 C ATOM 221 O GLN A 15 0.686 -3.907 -2.870 1.00 52.53 O ATOM 222 CB GLN A 15 2.406 -4.085 -5.460 1.00 14.30 C ATOM 223 CG GLN A 15 3.689 -3.724 -6.190 1.00 22.10 C ATOM 224 CD GLN A 15 4.301 -4.905 -6.917 1.00 24.32 C ATOM 225 OE1 GLN A 15 3.595 -5.813 -7.354 1.00 12.24 O ATOM 226 NE2 GLN A 15 5.623 -4.898 -7.050 1.00 43.41 N ATOM 0 H GLN A 15 3.108 -2.758 -3.206 1.00 5.30 H new ATOM 0 HA GLN A 15 1.373 -2.203 -5.545 1.00 72.43 H new ATOM 0 HB2 GLN A 15 2.627 -4.843 -4.708 1.00 14.30 H new ATOM 0 HB3 GLN A 15 1.709 -4.532 -6.168 1.00 14.30 H new ATOM 0 HG2 GLN A 15 3.483 -2.929 -6.906 1.00 22.10 H new ATOM 0 HG3 GLN A 15 4.411 -3.330 -5.475 1.00 22.10 H new ATOM 0 HE21 GLN A 15 6.170 -4.124 -6.672 1.00 43.41 H new ATOM 0 HE22 GLN A 15 6.091 -5.666 -7.530 1.00 43.41 H new ATOM 233 N CYS A 16 -0.665 -3.168 -4.511 1.00 62.23 N ATOM 234 CA CYS A 16 -1.891 -3.575 -3.837 1.00 11.14 C ATOM 235 C CYS A 16 -2.122 -5.077 -3.985 1.00 71.05 C ATOM 236 O CYS A 16 -2.610 -5.539 -5.016 1.00 53.11 O ATOM 237 CB CYS A 16 -3.087 -2.807 -4.400 1.00 43.43 C ATOM 238 SG CYS A 16 -3.029 -1.011 -4.092 1.00 54.52 S ATOM 0 H CYS A 16 -0.810 -2.725 -5.418 1.00 62.23 H new ATOM 0 HA CYS A 16 -1.786 -3.344 -2.777 1.00 11.14 H new ATOM 0 HB2 CYS A 16 -3.142 -2.979 -5.475 1.00 43.43 H new ATOM 0 HB3 CYS A 16 -4.002 -3.210 -3.965 1.00 43.43 H new ATOM 242 N GLN A 17 -1.765 -5.830 -2.950 1.00 14.40 N ATOM 243 CA GLN A 17 -1.934 -7.278 -2.966 1.00 72.55 C ATOM 244 C GLN A 17 -2.645 -7.758 -1.706 1.00 13.01 C ATOM 245 O GLN A 17 -2.702 -7.062 -0.692 1.00 1.24 O ATOM 246 CB GLN A 17 -0.574 -7.969 -3.094 1.00 12.41 C ATOM 247 CG GLN A 17 0.522 -7.058 -3.623 1.00 34.20 C ATOM 248 CD GLN A 17 1.695 -7.830 -4.194 1.00 71.11 C ATOM 249 OE1 GLN A 17 2.233 -8.734 -3.551 1.00 44.51 O ATOM 250 NE2 GLN A 17 2.100 -7.479 -5.409 1.00 32.45 N ATOM 0 H GLN A 17 -1.357 -5.462 -2.091 1.00 14.40 H new ATOM 0 HA GLN A 17 -2.549 -7.537 -3.828 1.00 72.55 H new ATOM 0 HB2 GLN A 17 -0.277 -8.352 -2.118 1.00 12.41 H new ATOM 0 HB3 GLN A 17 -0.673 -8.828 -3.757 1.00 12.41 H new ATOM 0 HG2 GLN A 17 0.109 -6.408 -4.395 1.00 34.20 H new ATOM 0 HG3 GLN A 17 0.873 -6.413 -2.818 1.00 34.20 H new ATOM 0 HE21 GLN A 17 1.626 -6.725 -5.906 1.00 32.45 H new ATOM 0 HE22 GLN A 17 2.885 -7.964 -5.845 1.00 32.45 H new ATOM 257 N PRO A 18 -3.202 -8.977 -1.767 1.00 71.25 N ATOM 258 CA PRO A 18 -3.920 -9.577 -0.640 1.00 63.40 C ATOM 259 C PRO A 18 -2.987 -9.954 0.507 1.00 14.24 C ATOM 260 O PRO A 18 -1.810 -9.592 0.506 1.00 70.20 O ATOM 261 CB PRO A 18 -4.553 -10.831 -1.248 1.00 62.32 C ATOM 262 CG PRO A 18 -3.679 -11.173 -2.405 1.00 50.12 C ATOM 263 CD PRO A 18 -3.173 -9.862 -2.944 1.00 14.34 C ATOM 0 HA PRO A 18 -4.643 -8.887 -0.204 1.00 63.40 H new ATOM 0 HB2 PRO A 18 -4.590 -11.646 -0.525 1.00 62.32 H new ATOM 0 HB3 PRO A 18 -5.578 -10.642 -1.568 1.00 62.32 H new ATOM 0 HG2 PRO A 18 -2.853 -11.812 -2.094 1.00 50.12 H new ATOM 0 HG3 PRO A 18 -4.236 -11.719 -3.166 1.00 50.12 H new ATOM 0 HD2 PRO A 18 -2.166 -9.956 -3.351 1.00 14.34 H new ATOM 0 HD3 PRO A 18 -3.808 -9.485 -3.746 1.00 14.34 H new ATOM 268 N ARG A 19 -3.520 -10.682 1.482 1.00 30.43 N ATOM 269 CA ARG A 19 -2.735 -11.107 2.634 1.00 34.24 C ATOM 270 C ARG A 19 -2.116 -12.481 2.394 1.00 61.42 C ATOM 271 O ARG A 19 -1.127 -12.848 3.027 1.00 12.10 O ATOM 272 CB ARG A 19 -3.609 -11.143 3.889 1.00 22.44 C ATOM 273 CG ARG A 19 -4.492 -9.916 4.051 1.00 54.32 C ATOM 274 CD ARG A 19 -5.937 -10.219 3.687 1.00 44.45 C ATOM 275 NE ARG A 19 -6.660 -10.847 4.790 1.00 61.42 N ATOM 276 CZ ARG A 19 -7.984 -10.948 4.839 1.00 71.43 C ATOM 277 NH1 ARG A 19 -8.724 -10.464 3.854 1.00 51.53 N ATOM 278 NH2 ARG A 19 -8.567 -11.533 5.877 1.00 71.51 N ATOM 0 H ARG A 19 -4.492 -10.990 1.497 1.00 30.43 H new ATOM 0 HA ARG A 19 -1.931 -10.385 2.779 1.00 34.24 H new ATOM 0 HB2 ARG A 19 -4.239 -12.032 3.858 1.00 22.44 H new ATOM 0 HB3 ARG A 19 -2.968 -11.237 4.766 1.00 22.44 H new ATOM 0 HG2 ARG A 19 -4.441 -9.563 5.081 1.00 54.32 H new ATOM 0 HG3 ARG A 19 -4.117 -9.111 3.419 1.00 54.32 H new ATOM 0 HD2 ARG A 19 -6.441 -9.295 3.403 1.00 44.45 H new ATOM 0 HD3 ARG A 19 -5.962 -10.875 2.817 1.00 44.45 H new ATOM 0 HE ARG A 19 -6.119 -11.229 5.565 1.00 61.42 H new ATOM 0 HH11 ARG A 19 -8.278 -10.013 3.055 1.00 51.53 H new ATOM 0 HH12 ARG A 19 -9.740 -10.543 3.894 1.00 51.53 H new ATOM 0 HH21 ARG A 19 -7.999 -11.905 6.638 1.00 71.51 H new ATOM 0 HH22 ARG A 19 -9.583 -11.610 5.914 1.00 71.51 H new ATOM 289 N GLY A 20 -2.707 -13.238 1.474 1.00 1.43 N ATOM 290 CA GLY A 20 -2.200 -14.564 1.167 1.00 4.40 C ATOM 291 C GLY A 20 -0.955 -14.522 0.304 1.00 31.10 C ATOM 292 O GLY A 20 -0.964 -14.990 -0.834 1.00 43.41 O ATOM 0 H GLY A 20 -3.527 -12.957 0.936 1.00 1.43 H new ATOM 0 HA2 GLY A 20 -1.977 -15.089 2.096 1.00 4.40 H new ATOM 0 HA3 GLY A 20 -2.974 -15.136 0.656 1.00 4.40 H new ATOM 296 N ASN A 21 0.120 -13.961 0.847 1.00 43.25 N ATOM 297 CA ASN A 21 1.379 -13.858 0.117 1.00 62.33 C ATOM 298 C ASN A 21 2.501 -13.383 1.034 1.00 35.21 C ATOM 299 O ASN A 21 2.269 -12.757 2.068 1.00 35.45 O ATOM 300 CB ASN A 21 1.231 -12.898 -1.065 1.00 24.10 C ATOM 301 CG ASN A 21 0.236 -11.787 -0.787 1.00 34.14 C ATOM 302 OD1 ASN A 21 0.093 -11.337 0.350 1.00 60.45 O ATOM 303 ND2 ASN A 21 -0.459 -11.343 -1.827 1.00 63.22 N ATOM 0 H ASN A 21 0.145 -13.571 1.789 1.00 43.25 H new ATOM 0 HA ASN A 21 1.634 -14.849 -0.259 1.00 62.33 H new ATOM 0 HB2 ASN A 21 2.202 -12.462 -1.299 1.00 24.10 H new ATOM 0 HB3 ASN A 21 0.912 -13.456 -1.945 1.00 24.10 H new ATOM 0 HD21 ASN A 21 -1.145 -10.599 -1.702 1.00 63.22 H new ATOM 0 HD22 ASN A 21 -0.307 -11.746 -2.752 1.00 63.22 H new ATOM 309 N PRO A 22 3.749 -13.689 0.648 1.00 64.11 N ATOM 310 CA PRO A 22 4.934 -13.302 1.421 1.00 42.33 C ATOM 311 C PRO A 22 5.185 -11.799 1.385 1.00 1.41 C ATOM 312 O PRO A 22 6.087 -11.292 2.054 1.00 13.23 O ATOM 313 CB PRO A 22 6.073 -14.051 0.724 1.00 51.11 C ATOM 314 CG PRO A 22 5.591 -14.259 -0.671 1.00 3.00 C ATOM 315 CD PRO A 22 4.101 -14.433 -0.572 1.00 70.12 C ATOM 0 HA PRO A 22 4.828 -13.547 2.478 1.00 42.33 H new ATOM 0 HB2 PRO A 22 6.997 -13.472 0.742 1.00 51.11 H new ATOM 0 HB3 PRO A 22 6.282 -15.001 1.216 1.00 51.11 H new ATOM 0 HG2 PRO A 22 5.843 -13.407 -1.302 1.00 3.00 H new ATOM 0 HG3 PRO A 22 6.058 -15.137 -1.118 1.00 3.00 H new ATOM 0 HD2 PRO A 22 3.591 -14.032 -1.448 1.00 70.12 H new ATOM 0 HD3 PRO A 22 3.824 -15.484 -0.495 1.00 70.12 H new ATOM 320 N CYS A 23 4.381 -11.089 0.600 1.00 24.33 N ATOM 321 CA CYS A 23 4.516 -9.642 0.477 1.00 60.13 C ATOM 322 C CYS A 23 4.710 -8.994 1.845 1.00 70.12 C ATOM 323 O CYS A 23 4.330 -9.560 2.871 1.00 12.24 O ATOM 324 CB CYS A 23 3.283 -9.051 -0.209 1.00 44.25 C ATOM 325 SG CYS A 23 1.830 -8.892 0.879 1.00 73.40 S ATOM 0 H CYS A 23 3.630 -11.492 0.040 1.00 24.33 H new ATOM 0 HA CYS A 23 5.397 -9.435 -0.131 1.00 60.13 H new ATOM 0 HB2 CYS A 23 3.537 -8.067 -0.604 1.00 44.25 H new ATOM 0 HB3 CYS A 23 3.019 -9.678 -1.061 1.00 44.25 H new ATOM 329 N LEU A 24 5.303 -7.806 1.852 1.00 42.14 N ATOM 330 CA LEU A 24 5.546 -7.080 3.093 1.00 20.41 C ATOM 331 C LEU A 24 4.468 -6.028 3.331 1.00 70.15 C ATOM 332 O LEU A 24 4.606 -4.878 2.912 1.00 34.40 O ATOM 333 CB LEU A 24 6.924 -6.416 3.057 1.00 52.41 C ATOM 334 CG LEU A 24 7.400 -5.782 4.365 1.00 31.43 C ATOM 335 CD1 LEU A 24 8.866 -6.103 4.610 1.00 24.15 C ATOM 336 CD2 LEU A 24 7.176 -4.278 4.342 1.00 3.01 C ATOM 0 H LEU A 24 5.625 -7.325 1.012 1.00 42.14 H new ATOM 0 HA LEU A 24 5.515 -7.796 3.915 1.00 20.41 H new ATOM 0 HB2 LEU A 24 7.657 -7.163 2.751 1.00 52.41 H new ATOM 0 HB3 LEU A 24 6.913 -5.645 2.286 1.00 52.41 H new ATOM 0 HG LEU A 24 6.816 -6.202 5.184 1.00 31.43 H new ATOM 0 HD11 LEU A 24 9.188 -5.644 5.545 1.00 24.15 H new ATOM 0 HD12 LEU A 24 8.996 -7.183 4.673 1.00 24.15 H new ATOM 0 HD13 LEU A 24 9.466 -5.712 3.788 1.00 24.15 H new ATOM 0 HD21 LEU A 24 7.521 -3.844 5.281 1.00 3.01 H new ATOM 0 HD22 LEU A 24 7.733 -3.840 3.514 1.00 3.01 H new ATOM 0 HD23 LEU A 24 6.114 -4.070 4.215 1.00 3.01 H new ATOM 347 N ARG A 25 3.396 -6.428 4.007 1.00 75.15 N ATOM 348 CA ARG A 25 2.295 -5.520 4.300 1.00 15.12 C ATOM 349 C ARG A 25 2.813 -4.116 4.604 1.00 15.04 C ATOM 350 O ARG A 25 3.866 -3.952 5.221 1.00 33.21 O ATOM 351 CB ARG A 25 1.478 -6.041 5.485 1.00 24.13 C ATOM 352 CG ARG A 25 2.170 -5.866 6.825 1.00 31.14 C ATOM 353 CD ARG A 25 3.305 -6.864 7.002 1.00 52.12 C ATOM 354 NE ARG A 25 3.269 -7.507 8.313 1.00 73.23 N ATOM 355 CZ ARG A 25 4.308 -8.135 8.851 1.00 65.42 C ATOM 356 NH1 ARG A 25 5.459 -8.202 8.197 1.00 50.21 N ATOM 357 NH2 ARG A 25 4.197 -8.696 10.049 1.00 21.11 N ATOM 0 H ARG A 25 3.267 -7.376 4.362 1.00 75.15 H new ATOM 0 HA ARG A 25 1.655 -5.470 3.419 1.00 15.12 H new ATOM 0 HB2 ARG A 25 0.519 -5.523 5.510 1.00 24.13 H new ATOM 0 HB3 ARG A 25 1.265 -7.099 5.331 1.00 24.13 H new ATOM 0 HG2 ARG A 25 2.561 -4.852 6.904 1.00 31.14 H new ATOM 0 HG3 ARG A 25 1.445 -5.992 7.629 1.00 31.14 H new ATOM 0 HD2 ARG A 25 3.244 -7.624 6.223 1.00 52.12 H new ATOM 0 HD3 ARG A 25 4.260 -6.354 6.875 1.00 52.12 H new ATOM 0 HE ARG A 25 2.399 -7.472 8.844 1.00 73.23 H new ATOM 0 HH11 ARG A 25 5.549 -7.770 7.277 1.00 50.21 H new ATOM 0 HH12 ARG A 25 6.255 -8.685 8.614 1.00 50.21 H new ATOM 0 HH21 ARG A 25 3.314 -8.645 10.556 1.00 21.11 H new ATOM 0 HH22 ARG A 25 4.995 -9.178 10.462 1.00 21.11 H new ATOM 368 N LEU A 26 2.067 -3.109 4.165 1.00 1.01 N ATOM 369 CA LEU A 26 2.450 -1.720 4.390 1.00 41.23 C ATOM 370 C LEU A 26 1.349 -0.961 5.123 1.00 14.44 C ATOM 371 O LEU A 26 1.506 -0.588 6.285 1.00 3.03 O ATOM 372 CB LEU A 26 2.758 -1.034 3.057 1.00 21.22 C ATOM 373 CG LEU A 26 4.225 -0.680 2.808 1.00 44.32 C ATOM 374 CD1 LEU A 26 4.480 -0.478 1.322 1.00 32.14 C ATOM 375 CD2 LEU A 26 4.613 0.566 3.590 1.00 0.14 C ATOM 0 H LEU A 26 1.194 -3.228 3.651 1.00 1.01 H new ATOM 0 HA LEU A 26 3.345 -1.713 5.012 1.00 41.23 H new ATOM 0 HB2 LEU A 26 2.420 -1.684 2.250 1.00 21.22 H new ATOM 0 HB3 LEU A 26 2.169 -0.119 2.997 1.00 21.22 H new ATOM 0 HG LEU A 26 4.843 -1.509 3.153 1.00 44.32 H new ATOM 0 HD11 LEU A 26 5.529 -0.227 1.164 1.00 32.14 H new ATOM 0 HD12 LEU A 26 4.241 -1.395 0.784 1.00 32.14 H new ATOM 0 HD13 LEU A 26 3.853 0.333 0.952 1.00 32.14 H new ATOM 0 HD21 LEU A 26 5.660 0.803 3.401 1.00 0.14 H new ATOM 0 HD22 LEU A 26 3.989 1.402 3.275 1.00 0.14 H new ATOM 0 HD23 LEU A 26 4.468 0.387 4.655 1.00 0.14 H new ATOM 386 N ARG A 27 0.233 -0.741 4.435 1.00 1.51 N ATOM 387 CA ARG A 27 -0.897 -0.027 5.022 1.00 34.20 C ATOM 388 C ARG A 27 -2.186 -0.340 4.269 1.00 15.55 C ATOM 389 O ARG A 27 -2.193 -1.140 3.335 1.00 51.13 O ATOM 390 CB ARG A 27 -0.639 1.481 5.007 1.00 12.23 C ATOM 391 CG ARG A 27 0.165 1.972 6.201 1.00 63.41 C ATOM 392 CD ARG A 27 1.606 2.267 5.817 1.00 23.21 C ATOM 393 NE ARG A 27 2.497 2.234 6.973 1.00 23.55 N ATOM 394 CZ ARG A 27 3.755 2.661 6.945 1.00 33.32 C ATOM 395 NH1 ARG A 27 4.267 3.153 5.825 1.00 72.02 N ATOM 396 NH2 ARG A 27 4.503 2.597 8.039 1.00 63.21 N ATOM 0 H ARG A 27 0.086 -1.046 3.473 1.00 1.51 H new ATOM 0 HA ARG A 27 -1.008 -0.359 6.054 1.00 34.20 H new ATOM 0 HB2 ARG A 27 -0.109 1.742 4.091 1.00 12.23 H new ATOM 0 HB3 ARG A 27 -1.595 2.005 4.983 1.00 12.23 H new ATOM 0 HG2 ARG A 27 -0.296 2.872 6.607 1.00 63.41 H new ATOM 0 HG3 ARG A 27 0.144 1.220 6.990 1.00 63.41 H new ATOM 0 HD2 ARG A 27 1.941 1.538 5.080 1.00 23.21 H new ATOM 0 HD3 ARG A 27 1.662 3.247 5.344 1.00 23.21 H new ATOM 0 HE ARG A 27 2.134 1.863 7.851 1.00 23.55 H new ATOM 0 HH11 ARG A 27 3.695 3.204 4.982 1.00 72.02 H new ATOM 0 HH12 ARG A 27 5.233 3.480 5.806 1.00 72.02 H new ATOM 0 HH21 ARG A 27 4.112 2.220 8.902 1.00 63.21 H new ATOM 0 HH22 ARG A 27 5.469 2.925 8.017 1.00 63.21 H new ATOM 407 N GLY A 28 -3.277 0.297 4.683 1.00 51.40 N ATOM 408 CA GLY A 28 -4.557 0.072 4.039 1.00 52.33 C ATOM 409 C GLY A 28 -4.807 1.034 2.893 1.00 43.24 C ATOM 410 O GLY A 28 -5.948 1.236 2.479 1.00 10.03 O ATOM 0 H GLY A 28 -3.297 0.965 5.453 1.00 51.40 H new ATOM 0 HA2 GLY A 28 -4.598 -0.951 3.666 1.00 52.33 H new ATOM 0 HA3 GLY A 28 -5.354 0.174 4.776 1.00 52.33 H new ATOM 414 N ALA A 29 -3.735 1.631 2.380 1.00 5.43 N ATOM 415 CA ALA A 29 -3.843 2.576 1.276 1.00 21.43 C ATOM 416 C ALA A 29 -4.055 1.851 -0.048 1.00 62.31 C ATOM 417 O ALA A 29 -3.250 1.976 -0.972 1.00 50.03 O ATOM 418 CB ALA A 29 -2.600 3.451 1.208 1.00 52.10 C ATOM 0 H ALA A 29 -2.783 1.476 2.712 1.00 5.43 H new ATOM 0 HA ALA A 29 -4.711 3.210 1.456 1.00 21.43 H new ATOM 0 HB1 ALA A 29 -2.694 4.152 0.379 1.00 52.10 H new ATOM 0 HB2 ALA A 29 -2.493 4.004 2.141 1.00 52.10 H new ATOM 0 HB3 ALA A 29 -1.722 2.824 1.055 1.00 52.10 H new ATOM 424 N CYS A 30 -5.143 1.092 -0.135 1.00 41.44 N ATOM 425 CA CYS A 30 -5.461 0.345 -1.345 1.00 42.12 C ATOM 426 C CYS A 30 -6.962 0.092 -1.450 1.00 43.04 C ATOM 427 O CYS A 30 -7.703 0.190 -0.471 1.00 71.22 O ATOM 428 CB CYS A 30 -4.706 -0.985 -1.363 1.00 71.14 C ATOM 429 SG CYS A 30 -3.051 -0.891 -2.118 1.00 54.13 S ATOM 0 H CYS A 30 -5.820 0.979 0.620 1.00 41.44 H new ATOM 0 HA CYS A 30 -5.150 0.943 -2.202 1.00 42.12 H new ATOM 0 HB2 CYS A 30 -4.607 -1.348 -0.340 1.00 71.14 H new ATOM 0 HB3 CYS A 30 -5.300 -1.720 -1.906 1.00 71.14 H new ATOM 433 N PRO A 31 -7.423 -0.241 -2.665 1.00 11.10 N ATOM 434 CA PRO A 31 -8.838 -0.515 -2.927 1.00 14.34 C ATOM 435 C PRO A 31 -9.305 -1.818 -2.284 1.00 73.43 C ATOM 436 O PRO A 31 -8.500 -2.708 -2.009 1.00 52.24 O ATOM 437 CB PRO A 31 -8.904 -0.618 -4.453 1.00 30.25 C ATOM 438 CG PRO A 31 -7.530 -1.021 -4.864 1.00 42.13 C ATOM 439 CD PRO A 31 -6.597 -0.376 -3.876 1.00 61.15 C ATOM 0 HA PRO A 31 -9.486 0.256 -2.510 1.00 14.34 H new ATOM 0 HB2 PRO A 31 -9.644 -1.354 -4.769 1.00 30.25 H new ATOM 0 HB3 PRO A 31 -9.189 0.333 -4.902 1.00 30.25 H new ATOM 0 HG2 PRO A 31 -7.422 -2.106 -4.853 1.00 42.13 H new ATOM 0 HG3 PRO A 31 -7.313 -0.689 -5.879 1.00 42.13 H new ATOM 0 HD2 PRO A 31 -5.716 -0.991 -3.695 1.00 61.15 H new ATOM 0 HD3 PRO A 31 -6.243 0.592 -4.231 1.00 61.15 H new ATOM 444 N ARG A 32 -10.608 -1.922 -2.047 1.00 75.11 N ATOM 445 CA ARG A 32 -11.181 -3.116 -1.437 1.00 52.35 C ATOM 446 C ARG A 32 -10.718 -4.375 -2.165 1.00 44.23 C ATOM 447 O ARG A 32 -10.507 -4.360 -3.378 1.00 21.32 O ATOM 448 CB ARG A 32 -12.708 -3.039 -1.450 1.00 12.32 C ATOM 449 CG ARG A 32 -13.303 -2.981 -2.849 1.00 12.44 C ATOM 450 CD ARG A 32 -13.676 -1.558 -3.237 1.00 34.45 C ATOM 451 NE ARG A 32 -14.843 -1.519 -4.114 1.00 71.11 N ATOM 452 CZ ARG A 32 -15.278 -0.413 -4.708 1.00 14.13 C ATOM 453 NH1 ARG A 32 -14.646 0.737 -4.519 1.00 42.14 N ATOM 454 NH2 ARG A 32 -16.347 -0.457 -5.491 1.00 13.20 N ATOM 0 H ARG A 32 -11.287 -1.194 -2.268 1.00 75.11 H new ATOM 0 HA ARG A 32 -10.836 -3.167 -0.404 1.00 52.35 H new ATOM 0 HB2 ARG A 32 -13.112 -3.907 -0.928 1.00 12.32 H new ATOM 0 HB3 ARG A 32 -13.024 -2.157 -0.893 1.00 12.32 H new ATOM 0 HG2 ARG A 32 -12.586 -3.379 -3.567 1.00 12.44 H new ATOM 0 HG3 ARG A 32 -14.188 -3.616 -2.896 1.00 12.44 H new ATOM 0 HD2 ARG A 32 -13.879 -0.978 -2.337 1.00 34.45 H new ATOM 0 HD3 ARG A 32 -12.831 -1.085 -3.737 1.00 34.45 H new ATOM 0 HE ARG A 32 -15.352 -2.388 -4.279 1.00 71.11 H new ATOM 0 HH11 ARG A 32 -13.824 0.774 -3.916 1.00 42.14 H new ATOM 0 HH12 ARG A 32 -14.982 1.585 -4.976 1.00 42.14 H new ATOM 0 HH21 ARG A 32 -16.836 -1.340 -5.638 1.00 13.20 H new ATOM 0 HH22 ARG A 32 -16.681 0.392 -5.947 1.00 13.20 H new ATOM 465 N GLY A 33 -10.561 -5.462 -1.416 1.00 43.14 N ATOM 466 CA GLY A 33 -10.124 -6.714 -2.007 1.00 5.20 C ATOM 467 C GLY A 33 -8.615 -6.860 -2.004 1.00 4.12 C ATOM 468 O GLY A 33 -8.091 -7.956 -2.197 1.00 51.22 O ATOM 0 H GLY A 33 -10.729 -5.498 -0.411 1.00 43.14 H new ATOM 0 HA2 GLY A 33 -10.568 -7.545 -1.459 1.00 5.20 H new ATOM 0 HA3 GLY A 33 -10.490 -6.776 -3.032 1.00 5.20 H new ATOM 472 N SER A 34 -7.915 -5.752 -1.785 1.00 22.32 N ATOM 473 CA SER A 34 -6.457 -5.760 -1.762 1.00 32.11 C ATOM 474 C SER A 34 -5.923 -4.725 -0.777 1.00 31.31 C ATOM 475 O SER A 34 -6.634 -3.801 -0.384 1.00 13.21 O ATOM 476 CB SER A 34 -5.902 -5.482 -3.162 1.00 15.24 C ATOM 477 OG SER A 34 -6.835 -4.755 -3.943 1.00 74.53 O ATOM 0 H SER A 34 -8.334 -4.837 -1.621 1.00 22.32 H new ATOM 0 HA SER A 34 -6.129 -6.748 -1.438 1.00 32.11 H new ATOM 0 HB2 SER A 34 -4.972 -4.919 -3.083 1.00 15.24 H new ATOM 0 HB3 SER A 34 -5.664 -6.424 -3.656 1.00 15.24 H new ATOM 0 HG SER A 34 -6.458 -4.588 -4.832 1.00 74.53 H new ATOM 482 N ARG A 35 -4.664 -4.888 -0.383 1.00 3.12 N ATOM 483 CA ARG A 35 -4.032 -3.970 0.558 1.00 55.52 C ATOM 484 C ARG A 35 -2.636 -3.581 0.084 1.00 61.35 C ATOM 485 O ARG A 35 -2.021 -4.288 -0.716 1.00 23.24 O ATOM 486 CB ARG A 35 -3.953 -4.604 1.948 1.00 75.13 C ATOM 487 CG ARG A 35 -5.283 -5.147 2.447 1.00 51.14 C ATOM 488 CD ARG A 35 -5.206 -6.639 2.727 1.00 31.44 C ATOM 489 NE ARG A 35 -5.051 -6.920 4.153 1.00 72.13 N ATOM 490 CZ ARG A 35 -6.041 -6.822 5.033 1.00 62.12 C ATOM 491 NH1 ARG A 35 -7.250 -6.450 4.636 1.00 62.12 N ATOM 492 NH2 ARG A 35 -5.823 -7.094 6.313 1.00 25.53 N ATOM 0 H ARG A 35 -4.061 -5.647 -0.701 1.00 3.12 H new ATOM 0 HA ARG A 35 -4.642 -3.069 0.612 1.00 55.52 H new ATOM 0 HB2 ARG A 35 -3.224 -5.414 1.928 1.00 75.13 H new ATOM 0 HB3 ARG A 35 -3.585 -3.862 2.656 1.00 75.13 H new ATOM 0 HG2 ARG A 35 -5.575 -4.620 3.355 1.00 51.14 H new ATOM 0 HG3 ARG A 35 -6.057 -4.955 1.704 1.00 51.14 H new ATOM 0 HD2 ARG A 35 -6.109 -7.124 2.358 1.00 31.44 H new ATOM 0 HD3 ARG A 35 -4.367 -7.068 2.179 1.00 31.44 H new ATOM 0 HE ARG A 35 -4.132 -7.207 4.491 1.00 72.13 H new ATOM 0 HH11 ARG A 35 -7.421 -6.238 3.653 1.00 62.12 H new ATOM 0 HH12 ARG A 35 -8.009 -6.375 5.314 1.00 62.12 H new ATOM 0 HH21 ARG A 35 -4.894 -7.379 6.623 1.00 25.53 H new ATOM 0 HH22 ARG A 35 -6.584 -7.018 6.987 1.00 25.53 H new ATOM 503 N CYS A 36 -2.140 -2.453 0.581 1.00 3.45 N ATOM 504 CA CYS A 36 -0.817 -1.969 0.209 1.00 11.15 C ATOM 505 C CYS A 36 0.272 -2.895 0.743 1.00 21.14 C ATOM 506 O CYS A 36 0.534 -2.934 1.947 1.00 70.14 O ATOM 507 CB CYS A 36 -0.600 -0.551 0.742 1.00 55.35 C ATOM 508 SG CYS A 36 0.931 0.239 0.155 1.00 70.34 S ATOM 0 H CYS A 36 -2.636 -1.856 1.243 1.00 3.45 H new ATOM 0 HA CYS A 36 -0.757 -1.955 -0.879 1.00 11.15 H new ATOM 0 HB2 CYS A 36 -1.449 0.068 0.453 1.00 55.35 H new ATOM 0 HB3 CYS A 36 -0.585 -0.582 1.831 1.00 55.35 H new ATOM 512 N CYS A 37 0.902 -3.640 -0.159 1.00 72.30 N ATOM 513 CA CYS A 37 1.962 -4.566 0.220 1.00 72.35 C ATOM 514 C CYS A 37 3.285 -4.176 -0.433 1.00 25.35 C ATOM 515 O CYS A 37 3.361 -3.997 -1.647 1.00 1.23 O ATOM 516 CB CYS A 37 1.586 -5.996 -0.179 1.00 42.31 C ATOM 517 SG CYS A 37 1.248 -7.097 1.230 1.00 33.30 S ATOM 0 H CYS A 37 0.697 -3.620 -1.158 1.00 72.30 H new ATOM 0 HA CYS A 37 2.083 -4.517 1.302 1.00 72.35 H new ATOM 0 HB2 CYS A 37 0.705 -5.963 -0.820 1.00 42.31 H new ATOM 0 HB3 CYS A 37 2.396 -6.421 -0.772 1.00 42.31 H new ATOM 521 N MET A 38 4.325 -4.045 0.385 1.00 1.33 N ATOM 522 CA MET A 38 5.646 -3.677 -0.112 1.00 31.15 C ATOM 523 C MET A 38 6.246 -4.803 -0.948 1.00 14.11 C ATOM 524 O MET A 38 6.071 -5.986 -0.656 1.00 43.12 O ATOM 525 CB MET A 38 6.577 -3.340 1.054 1.00 51.32 C ATOM 526 CG MET A 38 7.256 -1.987 0.917 1.00 43.31 C ATOM 527 SD MET A 38 9.048 -2.120 0.764 1.00 51.52 S ATOM 528 CE MET A 38 9.582 -1.133 2.159 1.00 41.15 C ATOM 0 H MET A 38 4.278 -4.188 1.394 1.00 1.33 H new ATOM 0 HA MET A 38 5.536 -2.797 -0.746 1.00 31.15 H new ATOM 0 HB2 MET A 38 6.005 -3.358 1.982 1.00 51.32 H new ATOM 0 HB3 MET A 38 7.340 -4.114 1.134 1.00 51.32 H new ATOM 0 HG2 MET A 38 6.858 -1.472 0.043 1.00 43.31 H new ATOM 0 HG3 MET A 38 7.014 -1.374 1.785 1.00 43.31 H new ATOM 0 HE1 MET A 38 10.671 -1.119 2.199 1.00 41.15 H new ATOM 0 HE2 MET A 38 9.210 -0.115 2.048 1.00 41.15 H new ATOM 0 HE3 MET A 38 9.191 -1.564 3.081 1.00 41.15 H new ATOM 536 N PRO A 39 6.968 -4.429 -2.015 1.00 53.34 N ATOM 537 CA PRO A 39 7.608 -5.393 -2.915 1.00 24.01 C ATOM 538 C PRO A 39 8.776 -6.116 -2.254 1.00 11.13 C ATOM 539 O PRO A 39 9.106 -5.856 -1.097 1.00 21.51 O ATOM 540 CB PRO A 39 8.104 -4.523 -4.072 1.00 0.12 C ATOM 541 CG PRO A 39 8.281 -3.168 -3.479 1.00 3.33 C ATOM 542 CD PRO A 39 7.217 -3.036 -2.424 1.00 35.32 C ATOM 0 HA PRO A 39 6.922 -6.182 -3.221 1.00 24.01 H new ATOM 0 HB2 PRO A 39 9.041 -4.902 -4.479 1.00 0.12 H new ATOM 0 HB3 PRO A 39 7.385 -4.506 -4.891 1.00 0.12 H new ATOM 0 HG2 PRO A 39 9.275 -3.058 -3.046 1.00 3.33 H new ATOM 0 HG3 PRO A 39 8.176 -2.393 -4.238 1.00 3.33 H new ATOM 0 HD2 PRO A 39 7.555 -2.426 -1.587 1.00 35.32 H new ATOM 0 HD3 PRO A 39 6.316 -2.566 -2.818 1.00 35.32 H new