USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 26 HIS :FLIP no HD1:sc= -1.06 F(o=-6!,f=-3) USER MOD Set 1.2: A 27 CYS SG : rot 124:sc= -1.96! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.227 X(o=-0.23,f=0) USER MOD Single : A 18 THR OG1 : rot 58:sc= 0.751 USER MOD Single : A 19 LYS NZ :NH3+ -156:sc= 0.145 (180deg=0.0393) USER MOD Single : A 20 CYS SG : rot 19:sc= 0.186 USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 28 ASN : amide:sc= -3.7! C(o=-3.7!,f=-11!) USER MOD Single : A 35 ASN : amide:sc= -4.09! C(o=-4.1!,f=-16!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -11.658 6.004 0.784 1.00 0.00 N ATOM 110 CA LEU A 9 -11.242 6.664 2.053 1.00 0.00 C ATOM 111 C LEU A 9 -9.731 6.897 2.034 1.00 0.00 C ATOM 112 O LEU A 9 -9.082 6.751 1.017 1.00 0.00 O ATOM 113 CB LEU A 9 -11.607 5.767 3.238 1.00 0.00 C ATOM 114 CG LEU A 9 -13.036 5.251 3.067 1.00 0.00 C ATOM 115 CD1 LEU A 9 -13.435 4.431 4.295 1.00 0.00 C ATOM 116 CD2 LEU A 9 -13.991 6.437 2.915 1.00 0.00 C ATOM 0 HA LEU A 9 -11.755 7.621 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.912 4.930 3.301 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.520 6.325 4.170 1.00 0.00 H new ATOM 0 HG LEU A 9 -13.090 4.623 2.178 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -14.454 4.064 4.172 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.755 3.586 4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.380 5.058 5.185 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -15.010 6.070 2.793 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.935 7.065 3.804 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.709 7.022 2.039 1.00 0.00 H new ATOM 128 N GLY A 10 -9.162 7.256 3.153 1.00 0.00 N ATOM 129 CA GLY A 10 -7.693 7.503 3.197 1.00 0.00 C ATOM 130 C GLY A 10 -6.948 6.170 3.117 1.00 0.00 C ATOM 131 O GLY A 10 -5.776 6.083 3.427 1.00 0.00 O ATOM 0 H GLY A 10 -9.651 7.389 4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.397 8.147 2.369 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.429 8.025 4.117 1.00 0.00 H new ATOM 135 N TYR A 11 -7.618 5.129 2.703 1.00 0.00 N ATOM 136 CA TYR A 11 -6.946 3.802 2.603 1.00 0.00 C ATOM 137 C TYR A 11 -6.578 3.526 1.144 1.00 0.00 C ATOM 138 O TYR A 11 -7.337 3.807 0.238 1.00 0.00 O ATOM 139 CB TYR A 11 -7.895 2.712 3.104 1.00 0.00 C ATOM 140 CG TYR A 11 -7.967 2.761 4.612 1.00 0.00 C ATOM 141 CD1 TYR A 11 -8.621 3.824 5.247 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.382 1.744 5.374 1.00 0.00 C ATOM 143 CE1 TYR A 11 -8.688 3.870 6.644 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.449 1.789 6.772 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.102 2.852 7.407 1.00 0.00 C ATOM 146 OH TYR A 11 -8.169 2.898 8.784 1.00 0.00 O ATOM 0 H TYR A 11 -8.601 5.140 2.430 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.042 3.805 3.212 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.888 2.855 2.677 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -7.546 1.732 2.778 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.074 4.608 4.659 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.879 0.924 4.884 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.191 4.690 7.134 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.997 1.004 7.360 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.714 2.116 9.160 1.00 0.00 H new ATOM 156 N PHE A 12 -5.417 2.977 0.909 1.00 0.00 N ATOM 157 CA PHE A 12 -5.002 2.683 -0.491 1.00 0.00 C ATOM 158 C PHE A 12 -4.294 1.328 -0.539 1.00 0.00 C ATOM 159 O PHE A 12 -3.618 0.936 0.392 1.00 0.00 O ATOM 160 CB PHE A 12 -4.046 3.774 -0.979 1.00 0.00 C ATOM 161 CG PHE A 12 -2.774 3.729 -0.168 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.754 4.248 1.133 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.614 3.168 -0.715 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.574 4.205 1.886 1.00 0.00 C ATOM 165 CE2 PHE A 12 -0.434 3.126 0.038 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.415 3.645 1.338 1.00 0.00 C ATOM 0 H PHE A 12 -4.739 2.720 1.626 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.883 2.656 -1.133 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.821 3.629 -2.036 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.516 4.753 -0.884 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.649 4.681 1.555 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.629 2.768 -1.718 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.559 4.604 2.889 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.461 2.693 -0.384 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.495 3.613 1.918 1.00 0.00 H new ATOM 176 N PRO A 13 -4.453 0.618 -1.623 1.00 0.00 N ATOM 177 CA PRO A 13 -3.825 -0.721 -1.811 1.00 0.00 C ATOM 178 C PRO A 13 -2.303 -0.631 -1.967 1.00 0.00 C ATOM 179 O PRO A 13 -1.788 0.256 -2.618 1.00 0.00 O ATOM 180 CB PRO A 13 -4.474 -1.259 -3.111 1.00 0.00 C ATOM 181 CG PRO A 13 -4.928 -0.041 -3.846 1.00 0.00 C ATOM 182 CD PRO A 13 -5.251 1.019 -2.791 1.00 0.00 C ATOM 0 HA PRO A 13 -3.987 -1.367 -0.948 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.760 -1.833 -3.701 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.311 -1.922 -2.890 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.151 0.313 -4.524 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.806 -0.261 -4.454 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.981 2.018 -3.134 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.316 1.038 -2.559 1.00 0.00 H new ATOM 190 N CYS A 14 -1.581 -1.543 -1.374 1.00 0.00 N ATOM 191 CA CYS A 14 -0.097 -1.514 -1.497 1.00 0.00 C ATOM 192 C CYS A 14 0.298 -1.671 -2.967 1.00 0.00 C ATOM 193 O CYS A 14 1.279 -1.115 -3.418 1.00 0.00 O ATOM 194 CB CYS A 14 0.505 -2.660 -0.682 1.00 0.00 C ATOM 195 SG CYS A 14 0.135 -2.414 1.072 1.00 0.00 S ATOM 0 H CYS A 14 -1.955 -2.306 -0.810 1.00 0.00 H new ATOM 0 HA CYS A 14 0.279 -0.563 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.098 -3.613 -1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.583 -2.701 -0.835 1.00 0.00 H new ATOM 200 N GLY A 15 -0.459 -2.423 -3.717 1.00 0.00 N ATOM 201 CA GLY A 15 -0.124 -2.618 -5.156 1.00 0.00 C ATOM 202 C GLY A 15 -0.651 -3.975 -5.625 1.00 0.00 C ATOM 203 O GLY A 15 -1.833 -4.149 -5.847 1.00 0.00 O ATOM 0 H GLY A 15 -1.295 -2.911 -3.396 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.563 -1.819 -5.754 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.955 -2.566 -5.299 1.00 0.00 H new ATOM 207 N ASN A 16 0.214 -4.939 -5.778 1.00 0.00 N ATOM 208 CA ASN A 16 -0.239 -6.284 -6.230 1.00 0.00 C ATOM 209 C ASN A 16 -0.563 -7.148 -5.010 1.00 0.00 C ATOM 210 O ASN A 16 -0.809 -8.333 -5.123 1.00 0.00 O ATOM 211 CB ASN A 16 0.871 -6.950 -7.045 1.00 0.00 C ATOM 212 CG ASN A 16 1.233 -6.061 -8.236 1.00 0.00 C ATOM 213 OD1 ASN A 16 2.395 -5.821 -8.501 1.00 0.00 O ATOM 214 ND2 ASN A 16 0.280 -5.558 -8.972 1.00 0.00 N ATOM 0 H ASN A 16 1.216 -4.853 -5.609 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.130 -6.178 -6.849 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.748 -7.113 -6.419 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.543 -7.929 -7.395 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.510 -4.964 -9.769 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.695 -5.759 -8.751 1.00 0.00 H new ATOM 221 N ILE A 17 -0.568 -6.565 -3.842 1.00 0.00 N ATOM 222 CA ILE A 17 -0.871 -7.355 -2.616 1.00 0.00 C ATOM 223 C ILE A 17 -2.329 -7.128 -2.212 1.00 0.00 C ATOM 224 O ILE A 17 -2.868 -6.051 -2.375 1.00 0.00 O ATOM 225 CB ILE A 17 0.049 -6.905 -1.479 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.485 -6.800 -1.999 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.008 -7.926 -0.342 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.421 -6.441 -0.844 1.00 0.00 C ATOM 0 H ILE A 17 -0.375 -5.576 -3.684 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.709 -8.414 -2.816 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.277 -5.933 -1.110 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.790 -7.745 -2.448 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.546 -6.042 -2.780 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.647 -7.606 0.468 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.031 -8.003 0.027 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.319 -8.899 -0.710 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.444 -6.366 -1.214 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.120 -5.485 -0.415 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.368 -7.215 -0.079 1.00 0.00 H new ATOM 240 N THR A 18 -2.973 -8.134 -1.686 1.00 0.00 N ATOM 241 CA THR A 18 -4.395 -7.975 -1.273 1.00 0.00 C ATOM 242 C THR A 18 -4.455 -7.324 0.111 1.00 0.00 C ATOM 243 O THR A 18 -4.594 -7.991 1.116 1.00 0.00 O ATOM 244 CB THR A 18 -5.067 -9.349 -1.220 1.00 0.00 C ATOM 245 OG1 THR A 18 -4.333 -10.199 -0.349 1.00 0.00 O ATOM 246 CG2 THR A 18 -5.101 -9.957 -2.623 1.00 0.00 C ATOM 0 H THR A 18 -2.575 -9.059 -1.525 1.00 0.00 H new ATOM 0 HA THR A 18 -4.914 -7.344 -1.994 1.00 0.00 H new ATOM 0 HB THR A 18 -6.087 -9.242 -0.850 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.291 -9.795 0.543 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.580 -10.935 -2.584 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.664 -9.304 -3.289 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.083 -10.066 -2.997 1.00 0.00 H new ATOM 254 N LYS A 19 -4.352 -6.025 0.170 1.00 0.00 N ATOM 255 CA LYS A 19 -4.409 -5.332 1.488 1.00 0.00 C ATOM 256 C LYS A 19 -4.463 -3.819 1.267 1.00 0.00 C ATOM 257 O LYS A 19 -4.191 -3.330 0.189 1.00 0.00 O ATOM 258 CB LYS A 19 -3.162 -5.684 2.303 1.00 0.00 C ATOM 259 CG LYS A 19 -1.912 -5.430 1.459 1.00 0.00 C ATOM 260 CD LYS A 19 -0.684 -5.377 2.370 1.00 0.00 C ATOM 261 CE LYS A 19 -0.608 -6.660 3.199 1.00 0.00 C ATOM 262 NZ LYS A 19 0.760 -6.799 3.775 1.00 0.00 N ATOM 0 H LYS A 19 -4.231 -5.413 -0.637 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.300 -5.652 2.029 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.128 -5.084 3.212 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.199 -6.729 2.612 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.794 -6.220 0.717 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.013 -4.492 0.912 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.221 -5.263 1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.743 -4.510 3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.350 -6.634 3.997 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.841 -7.523 2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.951 -7.801 3.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.461 -6.444 3.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.823 -6.249 4.656 1.00 0.00 H new ATOM 276 N CYS A 20 -4.814 -3.075 2.280 1.00 0.00 N ATOM 277 CA CYS A 20 -4.879 -1.594 2.128 1.00 0.00 C ATOM 278 C CYS A 20 -4.454 -0.946 3.445 1.00 0.00 C ATOM 279 O CYS A 20 -4.730 -1.457 4.511 1.00 0.00 O ATOM 280 CB CYS A 20 -6.306 -1.181 1.762 1.00 0.00 C ATOM 281 SG CYS A 20 -6.605 -1.532 0.012 1.00 0.00 S ATOM 0 H CYS A 20 -5.058 -3.428 3.205 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.209 -1.265 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.022 -1.722 2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.451 -0.119 1.961 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.732 -2.397 -0.412 1.00 0.00 H new ATOM 286 N LEU A 21 -3.775 0.166 3.381 1.00 0.00 N ATOM 287 CA LEU A 21 -3.322 0.835 4.633 1.00 0.00 C ATOM 288 C LEU A 21 -3.607 2.336 4.540 1.00 0.00 C ATOM 289 O LEU A 21 -3.602 2.911 3.469 1.00 0.00 O ATOM 290 CB LEU A 21 -1.819 0.610 4.816 1.00 0.00 C ATOM 291 CG LEU A 21 -1.550 -0.878 5.049 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.042 -1.126 5.075 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.158 -1.300 6.389 1.00 0.00 C ATOM 0 H LEU A 21 -3.514 0.640 2.516 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.858 0.416 5.485 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.279 0.954 3.934 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.454 1.193 5.661 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.000 -1.459 4.244 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.150 -2.186 5.241 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.393 -0.823 4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.408 -0.545 5.880 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.968 -2.360 6.557 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.707 -0.718 7.193 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.233 -1.123 6.373 1.00 0.00 H new ATOM 305 N PRO A 22 -3.854 2.959 5.659 1.00 0.00 N ATOM 306 CA PRO A 22 -4.143 4.422 5.722 1.00 0.00 C ATOM 307 C PRO A 22 -2.949 5.268 5.266 1.00 0.00 C ATOM 308 O PRO A 22 -1.813 4.838 5.325 1.00 0.00 O ATOM 309 CB PRO A 22 -4.469 4.678 7.212 1.00 0.00 C ATOM 310 CG PRO A 22 -3.879 3.522 7.951 1.00 0.00 C ATOM 311 CD PRO A 22 -3.886 2.335 6.988 1.00 0.00 C ATOM 0 HA PRO A 22 -4.958 4.703 5.055 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.041 5.621 7.551 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.545 4.740 7.374 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.864 3.749 8.278 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.460 3.298 8.846 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.024 1.687 7.146 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.776 1.719 7.119 1.00 0.00 H new ATOM 319 N GLN A 23 -3.197 6.465 4.812 1.00 0.00 N ATOM 320 CA GLN A 23 -2.079 7.334 4.347 1.00 0.00 C ATOM 321 C GLN A 23 -1.082 7.536 5.489 1.00 0.00 C ATOM 322 O GLN A 23 0.076 7.835 5.270 1.00 0.00 O ATOM 323 CB GLN A 23 -2.636 8.690 3.909 1.00 0.00 C ATOM 324 CG GLN A 23 -3.531 8.503 2.682 1.00 0.00 C ATOM 325 CD GLN A 23 -3.988 9.870 2.170 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.630 10.948 2.814 1.00 0.00 O flip ATOM 327 NE2 GLN A 23 -4.679 9.958 1.175 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.126 6.880 4.743 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.575 6.859 3.505 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.205 9.141 4.722 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.819 9.372 3.675 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.988 7.973 1.900 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.396 7.892 2.939 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.959 9.116 0.672 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.980 10.874 0.842 1.00 0.00 H new ATOM 336 N LEU A 24 -1.520 7.377 6.708 1.00 0.00 N ATOM 337 CA LEU A 24 -0.599 7.575 7.863 1.00 0.00 C ATOM 338 C LEU A 24 0.647 6.707 7.677 1.00 0.00 C ATOM 339 O LEU A 24 1.751 7.116 7.979 1.00 0.00 O ATOM 340 CB LEU A 24 -1.310 7.174 9.157 1.00 0.00 C ATOM 341 CG LEU A 24 -0.793 8.032 10.312 1.00 0.00 C ATOM 342 CD1 LEU A 24 -1.490 7.618 11.609 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.716 7.831 10.459 1.00 0.00 C ATOM 0 H LEU A 24 -2.476 7.119 6.954 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.307 8.624 7.918 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.387 7.304 9.048 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.136 6.119 9.368 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.003 9.082 10.106 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.121 8.230 12.432 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.566 7.760 11.505 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.281 6.568 11.815 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.086 8.442 11.282 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.925 6.781 10.664 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.214 8.126 9.536 1.00 0.00 H new ATOM 355 N LEU A 25 0.480 5.511 7.182 1.00 0.00 N ATOM 356 CA LEU A 25 1.653 4.612 6.995 1.00 0.00 C ATOM 357 C LEU A 25 2.263 4.849 5.612 1.00 0.00 C ATOM 358 O LEU A 25 3.067 4.071 5.136 1.00 0.00 O ATOM 359 CB LEU A 25 1.202 3.154 7.110 1.00 0.00 C ATOM 360 CG LEU A 25 0.370 2.975 8.382 1.00 0.00 C ATOM 361 CD1 LEU A 25 0.022 1.497 8.562 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.177 3.460 9.589 1.00 0.00 C ATOM 0 H LEU A 25 -0.418 5.118 6.899 1.00 0.00 H new ATOM 0 HA LEU A 25 2.398 4.824 7.762 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.614 2.874 6.236 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.070 2.495 7.135 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.549 3.556 8.300 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.570 1.370 9.468 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.552 1.151 7.702 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.940 0.915 8.644 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.586 3.333 10.496 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.095 2.879 9.670 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.425 4.514 9.461 1.00 0.00 H new ATOM 374 N HIS A 26 1.888 5.917 4.961 1.00 0.00 N ATOM 375 CA HIS A 26 2.450 6.202 3.611 1.00 0.00 C ATOM 376 C HIS A 26 3.860 6.779 3.758 1.00 0.00 C ATOM 377 O HIS A 26 4.053 7.837 4.322 1.00 0.00 O ATOM 378 CB HIS A 26 1.559 7.214 2.890 1.00 0.00 C ATOM 379 CG HIS A 26 2.139 7.518 1.535 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.152 6.804 0.362 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.816 8.700 1.269 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 2.824 7.530 -0.614 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 3.205 8.662 -0.020 1.00 0.00 N flip ATOM 0 H HIS A 26 1.217 6.604 5.306 1.00 0.00 H new ATOM 0 HA HIS A 26 2.492 5.279 3.033 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.550 6.816 2.784 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.481 8.129 3.477 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.998 9.503 1.968 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.001 7.239 -1.639 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.726 9.406 -0.484 1.00 0.00 H new ATOM 392 N CYS A 27 4.848 6.091 3.254 1.00 0.00 N ATOM 393 CA CYS A 27 6.242 6.603 3.361 1.00 0.00 C ATOM 394 C CYS A 27 6.507 7.069 4.793 1.00 0.00 C ATOM 395 O CYS A 27 7.141 8.079 5.021 1.00 0.00 O ATOM 396 CB CYS A 27 6.428 7.779 2.400 1.00 0.00 C ATOM 397 SG CYS A 27 5.740 7.350 0.781 1.00 0.00 S ATOM 0 H CYS A 27 4.749 5.197 2.773 1.00 0.00 H new ATOM 0 HA CYS A 27 6.941 5.808 3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.933 8.666 2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.487 8.021 2.305 1.00 0.00 H new ATOM 0 HG CYS A 27 4.846 8.231 0.442 1.00 0.00 H new ATOM 402 N ASN A 28 6.026 6.338 5.763 1.00 0.00 N ATOM 403 CA ASN A 28 6.252 6.738 7.179 1.00 0.00 C ATOM 404 C ASN A 28 7.561 6.123 7.680 1.00 0.00 C ATOM 405 O ASN A 28 7.896 6.215 8.844 1.00 0.00 O ATOM 406 CB ASN A 28 5.090 6.240 8.042 1.00 0.00 C ATOM 407 CG ASN A 28 5.105 4.710 8.082 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.824 4.078 7.335 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.333 4.084 8.929 1.00 0.00 N ATOM 0 H ASN A 28 5.487 5.482 5.634 1.00 0.00 H new ATOM 0 HA ASN A 28 6.313 7.824 7.245 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.174 6.642 9.052 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.143 6.595 7.636 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.334 3.065 8.963 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.729 4.614 9.557 1.00 0.00 H new ATOM 416 N GLY A 29 8.303 5.496 6.809 1.00 0.00 N ATOM 417 CA GLY A 29 9.594 4.884 7.233 1.00 0.00 C ATOM 418 C GLY A 29 9.317 3.623 8.055 1.00 0.00 C ATOM 419 O GLY A 29 10.060 3.282 8.954 1.00 0.00 O ATOM 0 H GLY A 29 8.071 5.381 5.822 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.195 4.636 6.358 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.170 5.597 7.824 1.00 0.00 H new ATOM 423 N VAL A 30 8.255 2.928 7.754 1.00 0.00 N ATOM 424 CA VAL A 30 7.934 1.690 8.518 1.00 0.00 C ATOM 425 C VAL A 30 7.535 0.579 7.545 1.00 0.00 C ATOM 426 O VAL A 30 6.806 0.801 6.599 1.00 0.00 O ATOM 427 CB VAL A 30 6.775 1.969 9.476 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.517 0.734 10.341 1.00 0.00 C ATOM 429 CG2 VAL A 30 7.133 3.154 10.375 1.00 0.00 C ATOM 0 H VAL A 30 7.596 3.164 7.012 1.00 0.00 H new ATOM 0 HA VAL A 30 8.809 1.377 9.087 1.00 0.00 H new ATOM 0 HB VAL A 30 5.878 2.203 8.902 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.691 0.934 11.023 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.263 -0.111 9.702 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.413 0.498 10.915 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.308 3.354 11.059 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.030 2.918 10.948 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.317 4.035 9.760 1.00 0.00 H new ATOM 439 N ASP A 31 8.008 -0.616 7.769 1.00 0.00 N ATOM 440 CA ASP A 31 7.651 -1.742 6.860 1.00 0.00 C ATOM 441 C ASP A 31 6.254 -2.257 7.211 1.00 0.00 C ATOM 442 O ASP A 31 5.966 -2.576 8.348 1.00 0.00 O ATOM 443 CB ASP A 31 8.668 -2.874 7.026 1.00 0.00 C ATOM 444 CG ASP A 31 10.044 -2.396 6.559 1.00 0.00 C ATOM 445 OD1 ASP A 31 10.100 -1.378 5.890 1.00 0.00 O ATOM 446 OD2 ASP A 31 11.019 -3.056 6.877 1.00 0.00 O ATOM 0 H ASP A 31 8.626 -0.862 8.542 1.00 0.00 H new ATOM 0 HA ASP A 31 7.661 -1.393 5.828 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.714 -3.185 8.070 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.358 -3.744 6.447 1.00 0.00 H new ATOM 451 N ASP A 32 5.384 -2.344 6.243 1.00 0.00 N ATOM 452 CA ASP A 32 4.006 -2.838 6.521 1.00 0.00 C ATOM 453 C ASP A 32 3.485 -3.606 5.304 1.00 0.00 C ATOM 454 O ASP A 32 3.141 -4.768 5.394 1.00 0.00 O ATOM 455 CB ASP A 32 3.086 -1.649 6.805 1.00 0.00 C ATOM 456 CG ASP A 32 3.516 -0.454 5.951 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.740 -0.647 4.767 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.614 0.633 6.495 1.00 0.00 O ATOM 0 H ASP A 32 5.568 -2.094 5.271 1.00 0.00 H new ATOM 0 HA ASP A 32 4.024 -3.499 7.388 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.052 -1.915 6.583 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.128 -1.388 7.862 1.00 0.00 H new ATOM 463 N CYS A 33 3.426 -2.967 4.169 1.00 0.00 N ATOM 464 CA CYS A 33 2.931 -3.663 2.948 1.00 0.00 C ATOM 465 C CYS A 33 3.767 -4.925 2.712 1.00 0.00 C ATOM 466 O CYS A 33 3.323 -5.872 2.094 1.00 0.00 O ATOM 467 CB CYS A 33 3.069 -2.734 1.740 1.00 0.00 C ATOM 468 SG CYS A 33 1.770 -1.474 1.796 1.00 0.00 S ATOM 0 H CYS A 33 3.699 -1.994 4.034 1.00 0.00 H new ATOM 0 HA CYS A 33 1.884 -3.934 3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.051 -2.260 1.743 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.994 -3.308 0.816 1.00 0.00 H new ATOM 473 N GLY A 34 4.978 -4.940 3.198 1.00 0.00 N ATOM 474 CA GLY A 34 5.845 -6.135 3.000 1.00 0.00 C ATOM 475 C GLY A 34 6.770 -5.905 1.803 1.00 0.00 C ATOM 476 O GLY A 34 7.962 -6.125 1.877 1.00 0.00 O ATOM 0 H GLY A 34 5.404 -4.177 3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.435 -6.322 3.898 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.230 -7.019 2.833 1.00 0.00 H new ATOM 480 N ASN A 35 6.230 -5.463 0.700 1.00 0.00 N ATOM 481 CA ASN A 35 7.080 -5.217 -0.499 1.00 0.00 C ATOM 482 C ASN A 35 7.603 -3.779 -0.465 1.00 0.00 C ATOM 483 O ASN A 35 8.214 -3.309 -1.404 1.00 0.00 O ATOM 484 CB ASN A 35 6.249 -5.427 -1.766 1.00 0.00 C ATOM 485 CG ASN A 35 5.163 -4.352 -1.850 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.049 -3.519 -0.972 1.00 0.00 O ATOM 487 ND2 ASN A 35 4.356 -4.335 -2.875 1.00 0.00 N ATOM 0 H ASN A 35 5.238 -5.262 0.578 1.00 0.00 H new ATOM 0 HA ASN A 35 7.921 -5.911 -0.497 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.890 -5.380 -2.646 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.795 -6.418 -1.755 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.629 -3.623 -2.940 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.452 -5.034 -3.611 1.00 0.00 H new ATOM 494 N GLN A 36 7.369 -3.079 0.610 1.00 0.00 N ATOM 495 CA GLN A 36 7.856 -1.673 0.706 1.00 0.00 C ATOM 496 C GLN A 36 7.378 -0.885 -0.515 1.00 0.00 C ATOM 497 O GLN A 36 8.075 -0.033 -1.028 1.00 0.00 O ATOM 498 CB GLN A 36 9.385 -1.665 0.752 1.00 0.00 C ATOM 499 CG GLN A 36 9.865 -2.470 1.960 1.00 0.00 C ATOM 500 CD GLN A 36 11.387 -2.362 2.075 1.00 0.00 C ATOM 501 OE1 GLN A 36 11.903 -1.375 2.557 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.132 -3.345 1.648 1.00 0.00 N ATOM 0 H GLN A 36 6.862 -3.419 1.427 1.00 0.00 H new ATOM 0 HA GLN A 36 7.463 -1.213 1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.789 -2.092 -0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.752 -0.641 0.816 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.394 -2.097 2.869 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.571 -3.514 1.854 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.699 -4.175 1.243 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.148 -3.284 1.719 1.00 0.00 H new ATOM 511 N ALA A 37 6.192 -1.164 -0.985 1.00 0.00 N ATOM 512 CA ALA A 37 5.668 -0.427 -2.169 1.00 0.00 C ATOM 513 C ALA A 37 5.244 0.982 -1.747 1.00 0.00 C ATOM 514 O ALA A 37 5.205 1.895 -2.547 1.00 0.00 O ATOM 515 CB ALA A 37 4.461 -1.173 -2.740 1.00 0.00 C ATOM 0 H ALA A 37 5.564 -1.870 -0.600 1.00 0.00 H new ATOM 0 HA ALA A 37 6.447 -0.359 -2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.077 -0.634 -3.606 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.762 -2.176 -3.041 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.682 -1.241 -1.980 1.00 0.00 H new ATOM 521 N ASP A 38 4.925 1.165 -0.494 1.00 0.00 N ATOM 522 CA ASP A 38 4.501 2.513 -0.023 1.00 0.00 C ATOM 523 C ASP A 38 5.738 3.383 0.215 1.00 0.00 C ATOM 524 O ASP A 38 5.704 4.586 0.051 1.00 0.00 O ATOM 525 CB ASP A 38 3.716 2.375 1.283 1.00 0.00 C ATOM 526 CG ASP A 38 4.339 1.270 2.138 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.242 1.575 2.900 1.00 0.00 O ATOM 528 OD2 ASP A 38 3.904 0.136 2.015 1.00 0.00 O ATOM 0 H ASP A 38 4.940 0.439 0.223 1.00 0.00 H new ATOM 0 HA ASP A 38 3.869 2.979 -0.779 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.725 3.319 1.827 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.673 2.140 1.070 1.00 0.00 H new ATOM 533 N GLU A 39 6.832 2.783 0.599 1.00 0.00 N ATOM 534 CA GLU A 39 8.066 3.576 0.853 1.00 0.00 C ATOM 535 C GLU A 39 8.677 4.010 -0.481 1.00 0.00 C ATOM 536 O GLU A 39 9.193 5.102 -0.612 1.00 0.00 O ATOM 537 CB GLU A 39 9.074 2.719 1.621 1.00 0.00 C ATOM 538 CG GLU A 39 8.494 2.348 2.987 1.00 0.00 C ATOM 539 CD GLU A 39 8.230 3.621 3.794 1.00 0.00 C ATOM 540 OE1 GLU A 39 9.153 4.403 3.946 1.00 0.00 O ATOM 541 OE2 GLU A 39 7.109 3.791 4.244 1.00 0.00 O ATOM 0 H GLU A 39 6.923 1.778 0.747 1.00 0.00 H new ATOM 0 HA GLU A 39 7.816 4.458 1.442 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.305 1.816 1.055 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.009 3.264 1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.568 1.787 2.860 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.188 1.701 3.525 1.00 0.00 H new ATOM 548 N ASP A 40 8.624 3.162 -1.471 1.00 0.00 N ATOM 549 CA ASP A 40 9.205 3.525 -2.794 1.00 0.00 C ATOM 550 C ASP A 40 8.143 4.228 -3.642 1.00 0.00 C ATOM 551 O ASP A 40 6.974 4.233 -3.310 1.00 0.00 O ATOM 552 CB ASP A 40 9.673 2.258 -3.511 1.00 0.00 C ATOM 553 CG ASP A 40 8.485 1.314 -3.710 1.00 0.00 C ATOM 554 OD1 ASP A 40 7.371 1.733 -3.441 1.00 0.00 O ATOM 555 OD2 ASP A 40 8.710 0.190 -4.127 1.00 0.00 O ATOM 0 H ASP A 40 8.204 2.234 -1.421 1.00 0.00 H new ATOM 0 HA ASP A 40 10.053 4.193 -2.647 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.112 2.514 -4.475 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.450 1.764 -2.928 1.00 0.00 H new