USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 9 THR OG1 : rot 180:sc= 0.0153 USER MOD Set 1.2: A 12 ASN : amide:sc= 0 X(o=0.015,f=0.42) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HE2:sc= -0.437 K(o=-0.44,f=-6.1!) USER MOD Single : A 27 SER OG : rot -35:sc= 0.55 USER MOD Single : A 29 LYS NZ :NH3+ 170:sc=-0.00444 (180deg=-0.149) USER MOD Single : A 32 SER OG : rot -47:sc= 0.324 USER MOD Single : A 33 ASN : amide:sc= 0.592 K(o=0.59,f=0) USER MOD Single : A 34 SER OG : rot 70:sc= 0.209 USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 -10.526 2.258 -0.747 1.00 0.00 N ATOM 86 CA CYS A 7 -9.149 1.963 -0.403 1.00 0.00 C ATOM 87 C CYS A 7 -8.566 0.943 -1.376 1.00 0.00 C ATOM 88 O CYS A 7 -9.297 0.147 -1.969 1.00 0.00 O ATOM 89 CB CYS A 7 -9.071 1.440 1.032 1.00 0.00 C ATOM 90 SG CYS A 7 -10.062 -0.061 1.338 1.00 0.00 S ATOM 0 HA CYS A 7 -8.563 2.879 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.029 1.229 1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.403 2.225 1.711 1.00 0.00 H new ATOM 95 N VAL A 8 -7.260 1.006 -1.567 1.00 0.00 N ATOM 96 CA VAL A 8 -6.555 0.055 -2.411 1.00 0.00 C ATOM 97 C VAL A 8 -6.140 -1.177 -1.598 1.00 0.00 C ATOM 98 O VAL A 8 -5.594 -1.057 -0.498 1.00 0.00 O ATOM 99 CB VAL A 8 -5.337 0.718 -3.107 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.464 1.467 -2.117 1.00 0.00 C ATOM 101 CG2 VAL A 8 -4.515 -0.309 -3.863 1.00 0.00 C ATOM 0 H VAL A 8 -6.660 1.714 -1.144 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.233 -0.275 -3.198 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.730 1.442 -3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.622 1.917 -2.643 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.050 2.249 -1.634 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.092 0.774 -1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.668 0.183 -4.341 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.150 -1.066 -3.169 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.135 -0.783 -4.623 1.00 0.00 H new ATOM 111 N THR A 9 -6.429 -2.358 -2.132 1.00 0.00 N ATOM 112 CA THR A 9 -6.216 -3.607 -1.409 1.00 0.00 C ATOM 113 C THR A 9 -4.774 -4.104 -1.512 1.00 0.00 C ATOM 114 O THR A 9 -3.966 -3.566 -2.275 1.00 0.00 O ATOM 115 CB THR A 9 -7.172 -4.699 -1.917 1.00 0.00 C ATOM 116 OG1 THR A 9 -7.139 -4.750 -3.348 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.591 -4.435 -1.446 1.00 0.00 C ATOM 0 H THR A 9 -6.814 -2.477 -3.069 1.00 0.00 H new ATOM 0 HA THR A 9 -6.422 -3.397 -0.360 1.00 0.00 H new ATOM 0 HB THR A 9 -6.845 -5.657 -1.512 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.749 -5.449 -3.665 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.250 -5.220 -1.817 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.617 -4.425 -0.356 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.927 -3.470 -1.826 1.00 0.00 H new ATOM 125 N ARG A 10 -4.466 -5.136 -0.731 1.00 0.00 N ATOM 126 CA ARG A 10 -3.123 -5.690 -0.658 1.00 0.00 C ATOM 127 C ARG A 10 -2.667 -6.221 -2.012 1.00 0.00 C ATOM 128 O ARG A 10 -3.430 -6.875 -2.723 1.00 0.00 O ATOM 129 CB ARG A 10 -3.083 -6.809 0.389 1.00 0.00 C ATOM 130 CG ARG A 10 -1.689 -7.347 0.658 1.00 0.00 C ATOM 131 CD ARG A 10 -1.667 -8.281 1.859 1.00 0.00 C ATOM 132 NE ARG A 10 -0.303 -8.599 2.273 1.00 0.00 N ATOM 133 CZ ARG A 10 0.069 -8.795 3.538 1.00 0.00 C ATOM 134 NH1 ARG A 10 -0.822 -8.717 4.523 1.00 0.00 N ATOM 135 NH2 ARG A 10 1.335 -9.067 3.817 1.00 0.00 N ATOM 0 H ARG A 10 -5.142 -5.610 -0.132 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.439 -4.893 -0.366 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.505 -6.436 1.322 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.721 -7.628 0.056 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.328 -7.878 -0.223 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.005 -6.516 0.831 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.200 -7.818 2.689 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.196 -9.202 1.613 1.00 0.00 H new ATOM 0 HE ARG A 10 0.410 -8.676 1.548 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.798 -8.506 4.313 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.530 -8.868 5.488 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.022 -9.126 3.065 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.623 -9.218 4.784 1.00 0.00 H new ATOM 149 N GLY A 11 -1.427 -5.917 -2.367 1.00 0.00 N ATOM 150 CA GLY A 11 -0.869 -6.413 -3.609 1.00 0.00 C ATOM 151 C GLY A 11 -1.002 -5.425 -4.750 1.00 0.00 C ATOM 152 O GLY A 11 -0.427 -5.625 -5.820 1.00 0.00 O ATOM 0 H GLY A 11 -0.796 -5.335 -1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.185 -6.649 -3.460 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.368 -7.343 -3.880 1.00 0.00 H new ATOM 156 N ASN A 12 -1.755 -4.361 -4.526 1.00 0.00 N ATOM 157 CA ASN A 12 -1.964 -3.349 -5.547 1.00 0.00 C ATOM 158 C ASN A 12 -1.045 -2.155 -5.320 1.00 0.00 C ATOM 159 O ASN A 12 -0.494 -1.973 -4.228 1.00 0.00 O ATOM 160 CB ASN A 12 -3.424 -2.898 -5.572 1.00 0.00 C ATOM 161 CG ASN A 12 -4.348 -3.909 -6.227 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.507 -3.922 -7.446 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.994 -4.740 -5.425 1.00 0.00 N ATOM 0 H ASN A 12 -2.233 -4.176 -3.644 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.723 -3.791 -6.514 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.759 -2.716 -4.551 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.496 -1.950 -6.105 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.648 -5.419 -5.814 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.838 -4.701 -4.418 1.00 0.00 H new ATOM 170 N PHE A 13 -0.878 -1.359 -6.367 1.00 0.00 N ATOM 171 CA PHE A 13 0.042 -0.230 -6.357 1.00 0.00 C ATOM 172 C PHE A 13 -0.562 0.959 -5.611 1.00 0.00 C ATOM 173 O PHE A 13 -1.753 1.248 -5.743 1.00 0.00 O ATOM 174 CB PHE A 13 0.366 0.168 -7.802 1.00 0.00 C ATOM 175 CG PHE A 13 1.539 1.094 -7.955 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.377 2.469 -7.870 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.804 0.588 -8.200 1.00 0.00 C ATOM 178 CE1 PHE A 13 2.454 3.319 -8.024 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.886 1.433 -8.358 1.00 0.00 C ATOM 180 CZ PHE A 13 3.711 2.800 -8.270 1.00 0.00 C ATOM 0 H PHE A 13 -1.377 -1.478 -7.248 1.00 0.00 H new ATOM 0 HA PHE A 13 0.956 -0.524 -5.841 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.558 -0.737 -8.378 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.513 0.643 -8.238 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.396 2.880 -7.681 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.947 -0.480 -8.269 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.314 4.388 -7.952 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.867 1.025 -8.550 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.555 3.462 -8.393 1.00 0.00 H new ATOM 190 N CYS A 14 0.264 1.644 -4.834 1.00 0.00 N ATOM 191 CA CYS A 14 -0.161 2.843 -4.129 1.00 0.00 C ATOM 192 C CYS A 14 0.776 4.000 -4.451 1.00 0.00 C ATOM 193 O CYS A 14 1.981 3.803 -4.622 1.00 0.00 O ATOM 194 CB CYS A 14 -0.195 2.612 -2.611 1.00 0.00 C ATOM 195 SG CYS A 14 -0.676 4.099 -1.660 1.00 0.00 S ATOM 0 H CYS A 14 1.238 1.387 -4.676 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.170 3.088 -4.462 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.895 1.806 -2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.789 2.280 -2.279 1.00 0.00 H new ATOM 200 N ALA A 15 0.214 5.200 -4.553 1.00 0.00 N ATOM 201 CA ALA A 15 1.003 6.401 -4.777 1.00 0.00 C ATOM 202 C ALA A 15 1.825 6.721 -3.531 1.00 0.00 C ATOM 203 O ALA A 15 1.502 6.233 -2.448 1.00 0.00 O ATOM 204 CB ALA A 15 0.092 7.567 -5.146 1.00 0.00 C ATOM 0 H ALA A 15 -0.790 5.364 -4.483 1.00 0.00 H new ATOM 0 HA ALA A 15 1.689 6.232 -5.607 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.694 8.461 -5.311 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.457 7.326 -6.056 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.613 7.749 -4.335 1.00 0.00 H new ATOM 210 N THR A 16 2.864 7.545 -3.685 1.00 0.00 N ATOM 211 CA THR A 16 3.807 7.836 -2.603 1.00 0.00 C ATOM 212 C THR A 16 3.113 8.047 -1.254 1.00 0.00 C ATOM 213 O THR A 16 2.168 8.831 -1.123 1.00 0.00 O ATOM 214 CB THR A 16 4.664 9.065 -2.937 1.00 0.00 C ATOM 215 OG1 THR A 16 3.845 10.106 -3.482 1.00 0.00 O ATOM 216 CG2 THR A 16 5.764 8.705 -3.922 1.00 0.00 C ATOM 0 H THR A 16 3.075 8.027 -4.559 1.00 0.00 H new ATOM 0 HA THR A 16 4.447 6.958 -2.513 1.00 0.00 H new ATOM 0 HB THR A 16 5.126 9.418 -2.015 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.402 10.885 -3.690 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.358 9.591 -4.144 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.405 7.938 -3.487 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.319 8.327 -4.842 1.00 0.00 H new ATOM 224 N PRO A 17 3.602 7.326 -0.233 1.00 0.00 N ATOM 225 CA PRO A 17 2.927 7.193 1.060 1.00 0.00 C ATOM 226 C PRO A 17 2.852 8.491 1.846 1.00 0.00 C ATOM 227 O PRO A 17 1.804 8.825 2.384 1.00 0.00 O ATOM 228 CB PRO A 17 3.790 6.173 1.818 1.00 0.00 C ATOM 229 CG PRO A 17 5.132 6.257 1.182 1.00 0.00 C ATOM 230 CD PRO A 17 4.882 6.593 -0.266 1.00 0.00 C ATOM 0 HA PRO A 17 1.888 6.893 0.923 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.841 6.411 2.880 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.377 5.168 1.736 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.744 7.022 1.660 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.669 5.313 1.277 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.684 7.204 -0.681 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.815 5.695 -0.881 1.00 0.00 H new ATOM 238 N GLU A 18 3.947 9.236 1.880 1.00 0.00 N ATOM 239 CA GLU A 18 4.072 10.368 2.793 1.00 0.00 C ATOM 240 C GLU A 18 3.217 11.556 2.350 1.00 0.00 C ATOM 241 O GLU A 18 3.112 12.553 3.063 1.00 0.00 O ATOM 242 CB GLU A 18 5.537 10.792 2.899 1.00 0.00 C ATOM 243 CG GLU A 18 5.882 11.520 4.188 1.00 0.00 C ATOM 244 CD GLU A 18 5.731 10.632 5.403 1.00 0.00 C ATOM 245 OE1 GLU A 18 6.696 9.916 5.745 1.00 0.00 O ATOM 246 OE2 GLU A 18 4.647 10.637 6.017 1.00 0.00 O ATOM 0 H GLU A 18 4.762 9.079 1.287 1.00 0.00 H new ATOM 0 HA GLU A 18 3.710 10.046 3.770 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.167 9.907 2.815 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.779 11.437 2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.907 11.887 4.133 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.237 12.392 4.295 1.00 0.00 H new ATOM 253 N VAL A 19 2.610 11.459 1.178 1.00 0.00 N ATOM 254 CA VAL A 19 1.793 12.556 0.669 1.00 0.00 C ATOM 255 C VAL A 19 0.358 12.488 1.212 1.00 0.00 C ATOM 256 O VAL A 19 -0.288 13.520 1.409 1.00 0.00 O ATOM 257 CB VAL A 19 1.762 12.558 -0.882 1.00 0.00 C ATOM 258 CG1 VAL A 19 0.872 13.672 -1.419 1.00 0.00 C ATOM 259 CG2 VAL A 19 3.173 12.694 -1.447 1.00 0.00 C ATOM 0 H VAL A 19 2.664 10.645 0.566 1.00 0.00 H new ATOM 0 HA VAL A 19 2.253 13.482 1.016 1.00 0.00 H new ATOM 0 HB VAL A 19 1.343 11.605 -1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.873 13.645 -2.509 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.145 13.533 -1.053 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.251 14.636 -1.080 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.130 12.693 -2.536 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.615 13.629 -1.102 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.783 11.857 -1.107 1.00 0.00 H new ATOM 269 N HIS A 20 -0.132 11.280 1.471 1.00 0.00 N ATOM 270 CA HIS A 20 -1.508 11.106 1.950 1.00 0.00 C ATOM 271 C HIS A 20 -1.581 10.231 3.205 1.00 0.00 C ATOM 272 O HIS A 20 -2.472 10.400 4.036 1.00 0.00 O ATOM 273 CB HIS A 20 -2.398 10.525 0.835 1.00 0.00 C ATOM 274 CG HIS A 20 -1.764 9.410 0.052 1.00 0.00 C ATOM 275 ND1 HIS A 20 -2.007 8.081 0.297 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.878 9.442 -0.973 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.297 7.342 -0.535 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.602 8.143 -1.318 1.00 0.00 N ATOM 0 H HIS A 20 0.393 10.412 1.360 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.880 12.093 2.225 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.324 10.160 1.279 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.669 11.327 0.148 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.639 7.720 1.012 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.465 10.327 -1.434 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.287 6.263 -0.569 1.00 0.00 H new ATOM 287 N GLY A 21 -0.628 9.317 3.324 1.00 0.00 N ATOM 288 CA GLY A 21 -0.558 8.361 4.431 1.00 0.00 C ATOM 289 C GLY A 21 -1.700 7.351 4.477 1.00 0.00 C ATOM 290 O GLY A 21 -1.485 6.190 4.813 1.00 0.00 O ATOM 0 H GLY A 21 0.129 9.214 2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.385 7.819 4.365 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.543 8.914 5.370 1.00 0.00 H new ATOM 294 N ASP A 22 -2.897 7.775 4.122 1.00 0.00 N ATOM 295 CA ASP A 22 -4.037 6.869 4.008 1.00 0.00 C ATOM 296 C ASP A 22 -4.302 6.530 2.550 1.00 0.00 C ATOM 297 O ASP A 22 -4.177 7.406 1.697 1.00 0.00 O ATOM 298 CB ASP A 22 -5.288 7.486 4.637 1.00 0.00 C ATOM 299 CG ASP A 22 -6.521 6.625 4.440 1.00 0.00 C ATOM 300 OD1 ASP A 22 -6.677 5.620 5.166 1.00 0.00 O ATOM 301 OD2 ASP A 22 -7.346 6.952 3.560 1.00 0.00 O ATOM 0 H ASP A 22 -3.112 8.748 3.905 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.795 5.952 4.546 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.119 7.635 5.704 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.462 8.470 4.202 1.00 0.00 H new ATOM 306 N TRP A 23 -4.657 5.272 2.275 1.00 0.00 N ATOM 307 CA TRP A 23 -5.063 4.837 0.932 1.00 0.00 C ATOM 308 C TRP A 23 -5.289 3.331 0.883 1.00 0.00 C ATOM 309 O TRP A 23 -6.249 2.859 0.275 1.00 0.00 O ATOM 310 CB TRP A 23 -4.031 5.232 -0.128 1.00 0.00 C ATOM 311 CG TRP A 23 -4.607 6.112 -1.198 1.00 0.00 C ATOM 312 CD1 TRP A 23 -5.591 7.046 -1.046 1.00 0.00 C ATOM 313 CD2 TRP A 23 -4.230 6.151 -2.578 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.852 7.656 -2.245 1.00 0.00 N ATOM 315 CE2 TRP A 23 -5.030 7.126 -3.203 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.296 5.456 -3.347 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.924 7.422 -4.558 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -3.189 5.751 -4.692 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.999 6.727 -5.286 1.00 0.00 C ATOM 0 H TRP A 23 -4.672 4.528 2.972 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.001 5.345 0.710 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.201 5.749 0.354 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.623 4.331 -0.585 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -6.091 7.271 -0.116 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.547 8.387 -2.399 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.668 4.701 -2.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.549 8.173 -5.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.468 5.220 -5.296 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.891 6.935 -6.340 1.00 0.00 H new ATOM 330 N CYS A 24 -4.403 2.580 1.515 1.00 0.00 N ATOM 331 CA CYS A 24 -4.496 1.128 1.507 1.00 0.00 C ATOM 332 C CYS A 24 -5.549 0.639 2.497 1.00 0.00 C ATOM 333 O CYS A 24 -5.739 1.226 3.562 1.00 0.00 O ATOM 334 CB CYS A 24 -3.147 0.506 1.847 1.00 0.00 C ATOM 335 SG CYS A 24 -1.760 1.048 0.798 1.00 0.00 S ATOM 0 H CYS A 24 -3.611 2.950 2.040 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.792 0.820 0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.909 0.737 2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.235 -0.578 1.774 1.00 0.00 H new ATOM 340 N CYS A 25 -6.228 -0.440 2.124 1.00 0.00 N ATOM 341 CA CYS A 25 -7.281 -1.031 2.948 1.00 0.00 C ATOM 342 C CYS A 25 -6.735 -1.621 4.241 1.00 0.00 C ATOM 343 O CYS A 25 -5.593 -2.077 4.297 1.00 0.00 O ATOM 344 CB CYS A 25 -8.001 -2.135 2.176 1.00 0.00 C ATOM 345 SG CYS A 25 -8.872 -1.566 0.680 1.00 0.00 S ATOM 0 H CYS A 25 -6.066 -0.930 1.244 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.973 -0.227 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.274 -2.895 1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.720 -2.615 2.839 1.00 0.00 H new ATOM 350 N GLY A 26 -7.570 -1.609 5.272 1.00 0.00 N ATOM 351 CA GLY A 26 -7.231 -2.242 6.529 1.00 0.00 C ATOM 352 C GLY A 26 -6.017 -1.633 7.196 1.00 0.00 C ATOM 353 O GLY A 26 -5.945 -0.419 7.383 1.00 0.00 O ATOM 0 H GLY A 26 -8.488 -1.165 5.257 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.083 -2.171 7.205 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.049 -3.303 6.356 1.00 0.00 H new ATOM 357 N SER A 27 -5.059 -2.476 7.540 1.00 0.00 N ATOM 358 CA SER A 27 -3.865 -2.030 8.240 1.00 0.00 C ATOM 359 C SER A 27 -2.670 -2.009 7.286 1.00 0.00 C ATOM 360 O SER A 27 -1.514 -2.011 7.709 1.00 0.00 O ATOM 361 CB SER A 27 -3.588 -2.940 9.444 1.00 0.00 C ATOM 362 OG SER A 27 -2.529 -2.436 10.244 1.00 0.00 O ATOM 0 H SER A 27 -5.084 -3.477 7.345 1.00 0.00 H new ATOM 0 HA SER A 27 -4.026 -1.016 8.607 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.491 -3.031 10.048 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.337 -3.941 9.094 1.00 0.00 H new ATOM 0 HG SER A 27 -1.857 -2.013 9.669 1.00 0.00 H new ATOM 368 N LEU A 28 -2.963 -1.986 5.994 1.00 0.00 N ATOM 369 CA LEU A 28 -1.929 -1.960 4.967 1.00 0.00 C ATOM 370 C LEU A 28 -1.239 -0.601 4.926 1.00 0.00 C ATOM 371 O LEU A 28 -1.813 0.412 5.334 1.00 0.00 O ATOM 372 CB LEU A 28 -2.544 -2.230 3.593 1.00 0.00 C ATOM 373 CG LEU A 28 -2.759 -3.690 3.174 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.196 -4.572 4.329 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.800 -3.738 2.071 1.00 0.00 C ATOM 0 H LEU A 28 -3.915 -1.985 5.629 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.199 -2.732 5.211 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.510 -1.726 3.555 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.908 -1.758 2.844 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.803 -4.078 2.822 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.333 -5.594 3.975 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.433 -4.557 5.107 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.136 -4.200 4.736 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.960 -4.772 1.766 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.737 -3.319 2.437 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.452 -3.158 1.217 1.00 0.00 H new ATOM 387 N LYS A 29 -0.019 -0.583 4.418 1.00 0.00 N ATOM 388 CA LYS A 29 0.706 0.662 4.210 1.00 0.00 C ATOM 389 C LYS A 29 1.292 0.688 2.803 1.00 0.00 C ATOM 390 O LYS A 29 1.639 -0.361 2.255 1.00 0.00 O ATOM 391 CB LYS A 29 1.821 0.826 5.255 1.00 0.00 C ATOM 392 CG LYS A 29 2.937 -0.203 5.142 1.00 0.00 C ATOM 393 CD LYS A 29 4.095 0.110 6.082 1.00 0.00 C ATOM 394 CE LYS A 29 3.673 0.064 7.544 1.00 0.00 C ATOM 395 NZ LYS A 29 3.190 -1.282 7.947 1.00 0.00 N ATOM 0 H LYS A 29 0.494 -1.420 4.140 1.00 0.00 H new ATOM 0 HA LYS A 29 0.011 1.494 4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.250 1.823 5.159 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.383 0.762 6.251 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.542 -1.193 5.369 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.301 -0.233 4.115 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.901 -0.605 5.915 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.493 1.098 5.851 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.517 0.349 8.173 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.885 0.797 7.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.075 -1.315 8.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.276 -1.474 7.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.881 -2.001 7.653 1.00 0.00 H new ATOM 409 N CYS A 30 1.371 1.873 2.208 1.00 0.00 N ATOM 410 CA CYS A 30 1.983 2.021 0.896 1.00 0.00 C ATOM 411 C CYS A 30 3.498 1.943 1.022 1.00 0.00 C ATOM 412 O CYS A 30 4.168 2.947 1.257 1.00 0.00 O ATOM 413 CB CYS A 30 1.584 3.357 0.258 1.00 0.00 C ATOM 414 SG CYS A 30 -0.208 3.686 0.274 1.00 0.00 S ATOM 0 H CYS A 30 1.020 2.741 2.613 1.00 0.00 H new ATOM 0 HA CYS A 30 1.629 1.212 0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.095 4.164 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.936 3.374 -0.773 1.00 0.00 H new ATOM 419 N VAL A 31 4.023 0.741 0.886 1.00 0.00 N ATOM 420 CA VAL A 31 5.453 0.511 1.000 1.00 0.00 C ATOM 421 C VAL A 31 5.994 -0.046 -0.311 1.00 0.00 C ATOM 422 O VAL A 31 5.460 -1.020 -0.854 1.00 0.00 O ATOM 423 CB VAL A 31 5.789 -0.434 2.180 1.00 0.00 C ATOM 424 CG1 VAL A 31 5.074 -1.767 2.049 1.00 0.00 C ATOM 425 CG2 VAL A 31 7.292 -0.638 2.297 1.00 0.00 C ATOM 0 H VAL A 31 3.477 -0.099 0.695 1.00 0.00 H new ATOM 0 HA VAL A 31 5.935 1.467 1.207 1.00 0.00 H new ATOM 0 HB VAL A 31 5.433 0.042 3.094 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.334 -2.404 2.895 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.997 -1.602 2.036 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.378 -2.253 1.122 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.505 -1.305 3.132 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.672 -1.078 1.375 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.777 0.323 2.467 1.00 0.00 H new ATOM 435 N SER A 32 7.037 0.595 -0.827 1.00 0.00 N ATOM 436 CA SER A 32 7.561 0.286 -2.148 1.00 0.00 C ATOM 437 C SER A 32 6.451 0.473 -3.177 1.00 0.00 C ATOM 438 O SER A 32 6.334 -0.275 -4.153 1.00 0.00 O ATOM 439 CB SER A 32 8.116 -1.141 -2.174 1.00 0.00 C ATOM 440 OG SER A 32 8.781 -1.432 -3.395 1.00 0.00 O ATOM 0 H SER A 32 7.539 1.339 -0.343 1.00 0.00 H new ATOM 0 HA SER A 32 8.381 0.961 -2.393 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.809 -1.276 -1.343 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.301 -1.850 -2.028 1.00 0.00 H new ATOM 0 HG SER A 32 8.224 -1.143 -4.148 1.00 0.00 H new ATOM 446 N ASN A 33 5.615 1.476 -2.913 1.00 0.00 N ATOM 447 CA ASN A 33 4.482 1.812 -3.762 1.00 0.00 C ATOM 448 C ASN A 33 3.505 0.646 -3.881 1.00 0.00 C ATOM 449 O ASN A 33 2.795 0.517 -4.876 1.00 0.00 O ATOM 450 CB ASN A 33 4.959 2.248 -5.147 1.00 0.00 C ATOM 451 CG ASN A 33 5.538 3.649 -5.147 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.748 3.836 -5.004 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.678 4.646 -5.278 1.00 0.00 N ATOM 0 H ASN A 33 5.709 2.081 -2.097 1.00 0.00 H new ATOM 0 HA ASN A 33 3.955 2.643 -3.293 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.713 1.547 -5.506 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.124 2.203 -5.846 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.009 5.611 -5.263 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.684 4.450 -5.394 1.00 0.00 H new ATOM 460 N SER A 34 3.473 -0.203 -2.867 1.00 0.00 N ATOM 461 CA SER A 34 2.568 -1.340 -2.852 1.00 0.00 C ATOM 462 C SER A 34 1.914 -1.478 -1.483 1.00 0.00 C ATOM 463 O SER A 34 2.551 -1.231 -0.459 1.00 0.00 O ATOM 464 CB SER A 34 3.333 -2.616 -3.199 1.00 0.00 C ATOM 465 OG SER A 34 4.114 -2.436 -4.370 1.00 0.00 O ATOM 0 H SER A 34 4.066 -0.126 -2.041 1.00 0.00 H new ATOM 0 HA SER A 34 1.787 -1.179 -3.595 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.978 -2.896 -2.366 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.631 -3.436 -3.348 1.00 0.00 H new ATOM 0 HG SER A 34 4.853 -1.821 -4.179 1.00 0.00 H new ATOM 471 N CYS A 35 0.645 -1.852 -1.465 1.00 0.00 N ATOM 472 CA CYS A 35 -0.078 -2.019 -0.212 1.00 0.00 C ATOM 473 C CYS A 35 0.110 -3.420 0.348 1.00 0.00 C ATOM 474 O CYS A 35 -0.116 -4.415 -0.345 1.00 0.00 O ATOM 475 CB CYS A 35 -1.563 -1.741 -0.414 1.00 0.00 C ATOM 476 SG CYS A 35 -1.937 -0.033 -0.912 1.00 0.00 S ATOM 0 H CYS A 35 0.094 -2.046 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 35 0.328 -1.304 0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.949 -2.422 -1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.093 -1.962 0.513 1.00 0.00 H new ATOM 481 N ARG A 36 0.531 -3.483 1.604 1.00 0.00 N ATOM 482 CA ARG A 36 0.721 -4.741 2.306 1.00 0.00 C ATOM 483 C ARG A 36 0.929 -4.452 3.787 1.00 0.00 C ATOM 484 O ARG A 36 1.312 -3.304 4.110 1.00 0.00 O ATOM 485 CB ARG A 36 1.915 -5.517 1.730 1.00 0.00 C ATOM 486 CG ARG A 36 3.263 -4.869 2.001 1.00 0.00 C ATOM 487 CD ARG A 36 4.344 -5.404 1.069 1.00 0.00 C ATOM 488 NE ARG A 36 4.444 -6.866 1.078 1.00 0.00 N ATOM 489 CZ ARG A 36 5.038 -7.570 0.114 1.00 0.00 C ATOM 490 NH1 ARG A 36 5.589 -6.945 -0.921 1.00 0.00 N ATOM 491 NH2 ARG A 36 5.092 -8.895 0.191 1.00 0.00 N ATOM 492 OXT ARG A 36 0.707 -5.353 4.617 1.00 0.00 O ATOM 0 H ARG A 36 0.750 -2.660 2.165 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.165 -5.363 2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.917 -6.524 2.148 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.783 -5.620 0.653 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.179 -3.789 1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.552 -5.051 3.036 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.138 -5.067 0.053 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.306 -4.979 1.357 1.00 0.00 H new ATOM 0 HE ARG A 36 4.037 -7.372 1.864 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.557 -5.927 -0.978 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.044 -7.483 -1.659 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.678 -9.377 0.989 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.547 -9.431 -0.548 1.00 0.00 H new