USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 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= -1.32 F(o=-1.4,f=-0.48) USER MOD Set 1.2: A 27 CYS SG : rot -11:sc= 0.836 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.366 X(o=-0.37,f=0) USER MOD Single : A 18 THR OG1 : rot -69:sc= 1.13 USER MOD Single : A 19 LYS NZ :NH3+ 154:sc= -0.111 (180deg=-0.666) USER MOD Single : A 20 CYS SG : rot 180:sc=-0.00198 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.802 K(o=-0.8,f=-11!) USER MOD Single : A 35 ASN : amide:sc= -4.43! C(o=-4.4!,f=-17!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -12.288 5.120 1.776 1.00 0.00 N ATOM 110 CA LEU A 9 -11.746 6.388 1.210 1.00 0.00 C ATOM 111 C LEU A 9 -10.558 6.856 2.052 1.00 0.00 C ATOM 112 O LEU A 9 -10.579 6.787 3.265 1.00 0.00 O ATOM 113 CB LEU A 9 -12.837 7.460 1.226 1.00 0.00 C ATOM 114 CG LEU A 9 -12.358 8.687 0.448 1.00 0.00 C ATOM 115 CD1 LEU A 9 -12.477 8.419 -1.054 1.00 0.00 C ATOM 116 CD2 LEU A 9 -13.223 9.894 0.819 1.00 0.00 C ATOM 0 HA LEU A 9 -11.419 6.218 0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -13.752 7.069 0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -13.074 7.737 2.253 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.317 8.892 0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.136 9.294 -1.608 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.863 7.559 -1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.517 8.214 -1.306 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.883 10.769 0.265 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -14.263 9.687 0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.140 10.086 1.889 1.00 0.00 H new ATOM 128 N GLY A 10 -9.521 7.332 1.419 1.00 0.00 N ATOM 129 CA GLY A 10 -8.331 7.801 2.184 1.00 0.00 C ATOM 130 C GLY A 10 -7.313 6.663 2.294 1.00 0.00 C ATOM 131 O GLY A 10 -6.255 6.819 2.870 1.00 0.00 O ATOM 0 H GLY A 10 -9.446 7.416 0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.880 8.659 1.686 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.632 8.131 3.178 1.00 0.00 H new ATOM 135 N TYR A 11 -7.624 5.521 1.744 1.00 0.00 N ATOM 136 CA TYR A 11 -6.672 4.377 1.815 1.00 0.00 C ATOM 137 C TYR A 11 -6.205 4.013 0.405 1.00 0.00 C ATOM 138 O TYR A 11 -6.901 4.232 -0.566 1.00 0.00 O ATOM 139 CB TYR A 11 -7.371 3.172 2.448 1.00 0.00 C ATOM 140 CG TYR A 11 -7.853 3.536 3.831 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.034 4.273 3.990 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.121 3.137 4.956 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.480 4.611 5.273 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.568 3.476 6.238 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.747 4.213 6.397 1.00 0.00 C ATOM 146 OH TYR A 11 -9.187 4.546 7.662 1.00 0.00 O ATOM 0 H TYR A 11 -8.495 5.331 1.249 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.811 4.658 2.421 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.212 2.860 1.829 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.684 2.327 2.502 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.600 4.580 3.123 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.211 2.568 4.834 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.390 5.179 5.396 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.003 3.169 7.105 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.563 4.192 8.329 1.00 0.00 H new ATOM 156 N PHE A 12 -5.029 3.460 0.285 1.00 0.00 N ATOM 157 CA PHE A 12 -4.517 3.083 -1.063 1.00 0.00 C ATOM 158 C PHE A 12 -3.862 1.701 -0.992 1.00 0.00 C ATOM 159 O PHE A 12 -3.270 1.337 0.005 1.00 0.00 O ATOM 160 CB PHE A 12 -3.485 4.114 -1.523 1.00 0.00 C ATOM 161 CG PHE A 12 -2.283 4.065 -0.610 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.375 4.560 0.696 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.075 3.526 -1.070 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.262 4.515 1.542 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.039 3.481 -0.225 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.054 3.976 1.083 1.00 0.00 C ATOM 0 H PHE A 12 -4.401 3.253 1.062 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.345 3.056 -1.772 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.183 3.909 -2.550 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.923 5.112 -1.512 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.306 4.977 1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.003 3.145 -2.078 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.334 4.896 2.550 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.970 3.065 -0.580 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.805 3.942 1.736 1.00 0.00 H new ATOM 176 N PRO A 13 -3.971 0.942 -2.047 1.00 0.00 N ATOM 177 CA PRO A 13 -3.380 -0.424 -2.123 1.00 0.00 C ATOM 178 C PRO A 13 -1.849 -0.390 -2.200 1.00 0.00 C ATOM 179 O PRO A 13 -1.269 0.485 -2.811 1.00 0.00 O ATOM 180 CB PRO A 13 -3.976 -1.015 -3.425 1.00 0.00 C ATOM 181 CG PRO A 13 -4.332 0.174 -4.256 1.00 0.00 C ATOM 182 CD PRO A 13 -4.673 1.307 -3.287 1.00 0.00 C ATOM 0 HA PRO A 13 -3.610 -1.013 -1.235 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.255 -1.653 -3.936 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.853 -1.628 -3.216 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.501 0.456 -4.903 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.180 -0.048 -4.904 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.336 2.271 -3.667 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.748 1.385 -3.128 1.00 0.00 H new ATOM 190 N CYS A 14 -1.194 -1.336 -1.585 1.00 0.00 N ATOM 191 CA CYS A 14 0.295 -1.360 -1.629 1.00 0.00 C ATOM 192 C CYS A 14 0.760 -1.617 -3.063 1.00 0.00 C ATOM 193 O CYS A 14 1.877 -1.306 -3.429 1.00 0.00 O ATOM 194 CB CYS A 14 0.813 -2.476 -0.718 1.00 0.00 C ATOM 195 SG CYS A 14 0.161 -2.242 0.955 1.00 0.00 S ATOM 0 H CYS A 14 -1.625 -2.093 -1.054 1.00 0.00 H new ATOM 0 HA CYS A 14 0.684 -0.401 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.508 -3.448 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.903 -2.468 -0.699 1.00 0.00 H new ATOM 200 N GLY A 15 -0.087 -2.180 -3.880 1.00 0.00 N ATOM 201 CA GLY A 15 0.310 -2.459 -5.290 1.00 0.00 C ATOM 202 C GLY A 15 -0.321 -3.776 -5.746 1.00 0.00 C ATOM 203 O GLY A 15 -1.519 -3.875 -5.917 1.00 0.00 O ATOM 0 H GLY A 15 -1.036 -2.459 -3.633 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.014 -1.645 -5.938 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.396 -2.517 -5.369 1.00 0.00 H new ATOM 207 N ASN A 16 0.478 -4.789 -5.946 1.00 0.00 N ATOM 208 CA ASN A 16 -0.079 -6.102 -6.378 1.00 0.00 C ATOM 209 C ASN A 16 -0.539 -6.888 -5.149 1.00 0.00 C ATOM 210 O ASN A 16 -0.868 -8.055 -5.233 1.00 0.00 O ATOM 211 CB ASN A 16 1.001 -6.896 -7.116 1.00 0.00 C ATOM 212 CG ASN A 16 1.509 -6.081 -8.307 1.00 0.00 C ATOM 213 OD1 ASN A 16 2.696 -6.025 -8.557 1.00 0.00 O ATOM 214 ND2 ASN A 16 0.653 -5.441 -9.058 1.00 0.00 N ATOM 0 H ASN A 16 1.491 -4.764 -5.829 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.927 -5.937 -7.043 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.825 -7.125 -6.440 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.597 -7.848 -7.459 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.982 -4.895 -9.854 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.344 -5.488 -8.848 1.00 0.00 H new ATOM 221 N ILE A 17 -0.566 -6.258 -4.006 1.00 0.00 N ATOM 222 CA ILE A 17 -0.998 -6.972 -2.772 1.00 0.00 C ATOM 223 C ILE A 17 -2.469 -6.658 -2.491 1.00 0.00 C ATOM 224 O ILE A 17 -2.921 -5.545 -2.671 1.00 0.00 O ATOM 225 CB ILE A 17 -0.143 -6.510 -1.591 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.329 -6.485 -2.008 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.324 -7.478 -0.421 1.00 0.00 C ATOM 228 CD1 ILE A 17 1.711 -7.834 -2.620 1.00 0.00 C ATOM 0 H ILE A 17 -0.308 -5.280 -3.874 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.876 -8.046 -2.911 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.453 -5.510 -1.287 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.500 -5.686 -2.729 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.959 -6.275 -1.144 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.285 -7.149 0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.373 -7.498 -0.124 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.014 -8.478 -0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.760 -7.815 -2.917 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.556 -8.624 -1.885 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.090 -8.026 -3.495 1.00 0.00 H new ATOM 240 N THR A 18 -3.220 -7.630 -2.050 1.00 0.00 N ATOM 241 CA THR A 18 -4.657 -7.384 -1.748 1.00 0.00 C ATOM 242 C THR A 18 -4.787 -6.756 -0.359 1.00 0.00 C ATOM 243 O THR A 18 -5.434 -7.293 0.518 1.00 0.00 O ATOM 244 CB THR A 18 -5.420 -8.711 -1.782 1.00 0.00 C ATOM 245 OG1 THR A 18 -6.710 -8.527 -1.215 1.00 0.00 O ATOM 246 CG2 THR A 18 -4.653 -9.763 -0.979 1.00 0.00 C ATOM 0 H THR A 18 -2.899 -8.584 -1.886 1.00 0.00 H new ATOM 0 HA THR A 18 -5.074 -6.706 -2.493 1.00 0.00 H new ATOM 0 HB THR A 18 -5.520 -9.047 -2.814 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.624 -8.367 -0.252 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.197 -10.707 -1.004 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.663 -9.903 -1.414 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.551 -9.430 0.054 1.00 0.00 H new ATOM 254 N LYS A 19 -4.176 -5.621 -0.151 1.00 0.00 N ATOM 255 CA LYS A 19 -4.258 -4.965 1.184 1.00 0.00 C ATOM 256 C LYS A 19 -4.251 -3.445 1.005 1.00 0.00 C ATOM 257 O LYS A 19 -3.649 -2.921 0.089 1.00 0.00 O ATOM 258 CB LYS A 19 -3.058 -5.384 2.034 1.00 0.00 C ATOM 259 CG LYS A 19 -3.247 -4.886 3.467 1.00 0.00 C ATOM 260 CD LYS A 19 -1.964 -5.126 4.266 1.00 0.00 C ATOM 261 CE LYS A 19 -2.239 -4.901 5.754 1.00 0.00 C ATOM 262 NZ LYS A 19 -3.147 -5.971 6.258 1.00 0.00 N ATOM 0 H LYS A 19 -3.624 -5.121 -0.848 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.179 -5.269 1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.955 -6.469 2.026 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.140 -4.973 1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.493 -3.824 3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.082 -5.405 3.936 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.605 -6.142 4.101 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.179 -4.451 3.924 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.303 -4.910 6.313 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.693 -3.922 5.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.996 -6.102 7.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.135 -5.697 6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.943 -6.862 5.761 1.00 0.00 H new ATOM 276 N CYS A 20 -4.916 -2.733 1.872 1.00 0.00 N ATOM 277 CA CYS A 20 -4.944 -1.249 1.752 1.00 0.00 C ATOM 278 C CYS A 20 -4.538 -0.633 3.097 1.00 0.00 C ATOM 279 O CYS A 20 -4.832 -1.160 4.151 1.00 0.00 O ATOM 280 CB CYS A 20 -6.348 -0.796 1.346 1.00 0.00 C ATOM 281 SG CYS A 20 -6.449 -0.693 -0.458 1.00 0.00 S ATOM 0 H CYS A 20 -5.441 -3.115 2.658 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.242 -0.918 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.092 -1.498 1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.571 0.174 1.790 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.642 -0.310 -0.805 1.00 0.00 H new ATOM 286 N LEU A 21 -3.856 0.479 3.063 1.00 0.00 N ATOM 287 CA LEU A 21 -3.425 1.128 4.332 1.00 0.00 C ATOM 288 C LEU A 21 -3.644 2.639 4.231 1.00 0.00 C ATOM 289 O LEU A 21 -3.570 3.215 3.164 1.00 0.00 O ATOM 290 CB LEU A 21 -1.941 0.841 4.573 1.00 0.00 C ATOM 291 CG LEU A 21 -1.750 -0.647 4.868 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.255 -0.968 4.927 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.396 -0.986 6.213 1.00 0.00 C ATOM 0 H LEU A 21 -3.579 0.966 2.211 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.010 0.731 5.161 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.358 1.127 3.698 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.575 1.438 5.408 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.218 -1.237 4.080 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.119 -2.029 5.137 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.207 -0.725 3.970 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.213 -0.379 5.716 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.261 -2.047 6.425 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.927 -0.396 7.001 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.461 -0.757 6.173 1.00 0.00 H new ATOM 305 N PRO A 22 -3.914 3.272 5.339 1.00 0.00 N ATOM 306 CA PRO A 22 -4.146 4.745 5.393 1.00 0.00 C ATOM 307 C PRO A 22 -2.895 5.543 5.014 1.00 0.00 C ATOM 308 O PRO A 22 -1.783 5.067 5.133 1.00 0.00 O ATOM 309 CB PRO A 22 -4.549 5.009 6.861 1.00 0.00 C ATOM 310 CG PRO A 22 -4.032 3.836 7.628 1.00 0.00 C ATOM 311 CD PRO A 22 -4.026 2.650 6.665 1.00 0.00 C ATOM 0 HA PRO A 22 -4.907 5.061 4.680 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.116 5.940 7.227 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.631 5.099 6.962 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.029 4.033 8.006 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.664 3.630 8.492 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.190 1.979 6.863 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.938 2.059 6.753 1.00 0.00 H new ATOM 319 N GLN A 23 -3.068 6.753 4.556 1.00 0.00 N ATOM 320 CA GLN A 23 -1.890 7.579 4.167 1.00 0.00 C ATOM 321 C GLN A 23 -0.937 7.704 5.356 1.00 0.00 C ATOM 322 O GLN A 23 0.248 7.914 5.195 1.00 0.00 O ATOM 323 CB GLN A 23 -2.363 8.971 3.741 1.00 0.00 C ATOM 324 CG GLN A 23 -3.241 8.854 2.493 1.00 0.00 C ATOM 325 CD GLN A 23 -3.630 10.251 2.011 1.00 0.00 C ATOM 326 OE1 GLN A 23 -2.820 10.961 1.448 1.00 0.00 O ATOM 327 NE2 GLN A 23 -4.847 10.681 2.207 1.00 0.00 N ATOM 0 H GLN A 23 -3.974 7.205 4.434 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.370 7.102 3.336 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.924 9.439 4.550 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.505 9.611 3.536 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.705 8.323 1.707 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.135 8.273 2.718 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.528 10.086 2.679 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.117 11.611 1.888 1.00 0.00 H new ATOM 336 N LEU A 24 -1.445 7.577 6.551 1.00 0.00 N ATOM 337 CA LEU A 24 -0.569 7.698 7.751 1.00 0.00 C ATOM 338 C LEU A 24 0.645 6.781 7.590 1.00 0.00 C ATOM 339 O LEU A 24 1.752 7.132 7.946 1.00 0.00 O ATOM 340 CB LEU A 24 -1.354 7.289 8.999 1.00 0.00 C ATOM 341 CG LEU A 24 -0.523 7.594 10.247 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.561 9.098 10.531 1.00 0.00 C ATOM 343 CD2 LEU A 24 -1.104 6.836 11.443 1.00 0.00 C ATOM 0 H LEU A 24 -2.429 7.395 6.749 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.234 8.730 7.854 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.301 7.828 9.039 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.593 6.226 8.959 1.00 0.00 H new ATOM 0 HG LEU A 24 0.508 7.281 10.082 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.031 9.315 11.420 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.149 9.640 9.679 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.592 9.411 10.696 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.513 7.052 12.333 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.135 7.150 11.607 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.079 5.765 11.242 1.00 0.00 H new ATOM 355 N LEU A 25 0.447 5.607 7.054 1.00 0.00 N ATOM 356 CA LEU A 25 1.589 4.667 6.878 1.00 0.00 C ATOM 357 C LEU A 25 2.250 4.914 5.521 1.00 0.00 C ATOM 358 O LEU A 25 2.954 4.071 5.000 1.00 0.00 O ATOM 359 CB LEU A 25 1.077 3.226 6.942 1.00 0.00 C ATOM 360 CG LEU A 25 0.172 3.059 8.164 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.175 1.579 8.343 1.00 0.00 C ATOM 362 CD2 LEU A 25 0.902 3.564 9.410 1.00 0.00 C ATOM 0 H LEU A 25 -0.456 5.259 6.731 1.00 0.00 H new ATOM 0 HA LEU A 25 2.319 4.829 7.671 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.527 2.984 6.033 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.916 2.533 7.001 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.744 3.633 8.020 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.820 1.459 9.214 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.693 1.217 7.455 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.741 1.006 8.488 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.258 3.446 10.282 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.817 2.989 9.554 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.152 4.617 9.284 1.00 0.00 H new ATOM 374 N HIS A 26 2.030 6.063 4.942 1.00 0.00 N ATOM 375 CA HIS A 26 2.652 6.364 3.623 1.00 0.00 C ATOM 376 C HIS A 26 4.110 6.779 3.830 1.00 0.00 C ATOM 377 O HIS A 26 4.395 7.821 4.387 1.00 0.00 O ATOM 378 CB HIS A 26 1.889 7.503 2.945 1.00 0.00 C ATOM 379 CG HIS A 26 2.543 7.833 1.631 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.289 7.413 0.348 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 3.615 8.710 1.538 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 3.187 8.017 -0.523 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 3.964 8.787 0.240 1.00 0.00 N flip ATOM 0 H HIS A 26 1.446 6.806 5.326 1.00 0.00 H new ATOM 0 HA HIS A 26 2.612 5.476 2.992 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.850 7.214 2.784 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.879 8.382 3.589 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.084 9.235 2.357 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.244 7.890 -1.594 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.727 9.362 -0.116 1.00 0.00 H new ATOM 392 N CYS A 27 5.036 5.974 3.385 1.00 0.00 N ATOM 393 CA CYS A 27 6.474 6.324 3.558 1.00 0.00 C ATOM 394 C CYS A 27 6.719 6.772 5.000 1.00 0.00 C ATOM 395 O CYS A 27 7.377 7.762 5.250 1.00 0.00 O ATOM 396 CB CYS A 27 6.840 7.461 2.602 1.00 0.00 C ATOM 397 SG CYS A 27 6.507 6.948 0.899 1.00 0.00 S ATOM 0 H CYS A 27 4.859 5.089 2.909 1.00 0.00 H new ATOM 0 HA CYS A 27 7.090 5.452 3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.263 8.354 2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.892 7.721 2.716 1.00 0.00 H new ATOM 0 HG CYS A 27 6.263 5.672 0.870 1.00 0.00 H new ATOM 402 N ASN A 28 6.195 6.049 5.953 1.00 0.00 N ATOM 403 CA ASN A 28 6.398 6.434 7.377 1.00 0.00 C ATOM 404 C ASN A 28 7.702 5.821 7.890 1.00 0.00 C ATOM 405 O ASN A 28 8.040 5.937 9.051 1.00 0.00 O ATOM 406 CB ASN A 28 5.226 5.918 8.216 1.00 0.00 C ATOM 407 CG ASN A 28 5.104 4.403 8.046 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.846 3.803 7.294 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.192 3.755 8.717 1.00 0.00 N ATOM 0 H ASN A 28 5.636 5.209 5.806 1.00 0.00 H new ATOM 0 HA ASN A 28 6.452 7.520 7.456 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.380 6.165 9.266 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.301 6.405 7.906 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.102 2.745 8.610 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.569 4.259 9.348 1.00 0.00 H new ATOM 416 N GLY A 29 8.439 5.169 7.033 1.00 0.00 N ATOM 417 CA GLY A 29 9.725 4.555 7.470 1.00 0.00 C ATOM 418 C GLY A 29 9.455 3.181 8.085 1.00 0.00 C ATOM 419 O GLY A 29 10.324 2.573 8.675 1.00 0.00 O ATOM 0 H GLY A 29 8.206 5.035 6.049 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.400 4.458 6.620 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.219 5.199 8.197 1.00 0.00 H new ATOM 423 N VAL A 30 8.254 2.687 7.951 1.00 0.00 N ATOM 424 CA VAL A 30 7.931 1.352 8.528 1.00 0.00 C ATOM 425 C VAL A 30 7.436 0.423 7.416 1.00 0.00 C ATOM 426 O VAL A 30 6.619 0.798 6.599 1.00 0.00 O ATOM 427 CB VAL A 30 6.840 1.505 9.589 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.575 0.150 10.248 1.00 0.00 C ATOM 429 CG2 VAL A 30 7.300 2.506 10.650 1.00 0.00 C ATOM 0 H VAL A 30 7.484 3.150 7.468 1.00 0.00 H new ATOM 0 HA VAL A 30 8.825 0.928 8.986 1.00 0.00 H new ATOM 0 HB VAL A 30 5.925 1.866 9.120 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.798 0.259 11.004 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.249 -0.564 9.492 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.490 -0.211 10.718 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.524 2.616 11.407 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.215 2.144 11.119 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.490 3.472 10.181 1.00 0.00 H new ATOM 439 N ASP A 31 7.925 -0.786 7.381 1.00 0.00 N ATOM 440 CA ASP A 31 7.483 -1.737 6.321 1.00 0.00 C ATOM 441 C ASP A 31 6.208 -2.451 6.776 1.00 0.00 C ATOM 442 O ASP A 31 6.247 -3.353 7.589 1.00 0.00 O ATOM 443 CB ASP A 31 8.584 -2.770 6.072 1.00 0.00 C ATOM 444 CG ASP A 31 8.195 -3.657 4.888 1.00 0.00 C ATOM 445 OD1 ASP A 31 7.183 -3.372 4.267 1.00 0.00 O ATOM 446 OD2 ASP A 31 8.914 -4.605 4.620 1.00 0.00 O ATOM 0 H ASP A 31 8.610 -1.157 8.039 1.00 0.00 H new ATOM 0 HA ASP A 31 7.284 -1.188 5.400 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.529 -2.267 5.868 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.733 -3.380 6.963 1.00 0.00 H new ATOM 451 N ASP A 32 5.079 -2.055 6.256 1.00 0.00 N ATOM 452 CA ASP A 32 3.805 -2.717 6.653 1.00 0.00 C ATOM 453 C ASP A 32 3.357 -3.668 5.541 1.00 0.00 C ATOM 454 O ASP A 32 3.112 -4.836 5.770 1.00 0.00 O ATOM 455 CB ASP A 32 2.727 -1.654 6.879 1.00 0.00 C ATOM 456 CG ASP A 32 2.996 -0.453 5.971 1.00 0.00 C ATOM 457 OD1 ASP A 32 2.752 -0.569 4.781 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.440 0.561 6.481 1.00 0.00 O ATOM 0 H ASP A 32 4.984 -1.302 5.574 1.00 0.00 H new ATOM 0 HA ASP A 32 3.959 -3.280 7.573 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.742 -2.070 6.668 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.724 -1.341 7.923 1.00 0.00 H new ATOM 463 N CYS A 33 3.249 -3.178 4.336 1.00 0.00 N ATOM 464 CA CYS A 33 2.820 -4.054 3.210 1.00 0.00 C ATOM 465 C CYS A 33 3.779 -5.241 3.092 1.00 0.00 C ATOM 466 O CYS A 33 3.424 -6.294 2.602 1.00 0.00 O ATOM 467 CB CYS A 33 2.848 -3.259 1.904 1.00 0.00 C ATOM 468 SG CYS A 33 1.789 -1.798 2.065 1.00 0.00 S ATOM 0 H CYS A 33 3.440 -2.208 4.083 1.00 0.00 H new ATOM 0 HA CYS A 33 1.809 -4.414 3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.869 -2.957 1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.503 -3.882 1.079 1.00 0.00 H new ATOM 473 N GLY A 34 4.996 -5.075 3.535 1.00 0.00 N ATOM 474 CA GLY A 34 5.979 -6.192 3.446 1.00 0.00 C ATOM 475 C GLY A 34 6.804 -6.047 2.165 1.00 0.00 C ATOM 476 O GLY A 34 7.966 -6.395 2.121 1.00 0.00 O ATOM 0 H GLY A 34 5.351 -4.216 3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.635 -6.183 4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.458 -7.150 3.449 1.00 0.00 H new ATOM 480 N ASN A 35 6.211 -5.535 1.121 1.00 0.00 N ATOM 481 CA ASN A 35 6.963 -5.364 -0.154 1.00 0.00 C ATOM 482 C ASN A 35 7.628 -3.986 -0.173 1.00 0.00 C ATOM 483 O ASN A 35 8.221 -3.586 -1.154 1.00 0.00 O ATOM 484 CB ASN A 35 5.997 -5.481 -1.335 1.00 0.00 C ATOM 485 CG ASN A 35 5.022 -4.303 -1.316 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.066 -3.477 -0.426 1.00 0.00 O ATOM 487 ND2 ASN A 35 4.135 -4.190 -2.267 1.00 0.00 N ATOM 0 H ASN A 35 5.239 -5.228 1.096 1.00 0.00 H new ATOM 0 HA ASN A 35 7.727 -6.137 -0.232 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.552 -5.492 -2.273 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.449 -6.421 -1.278 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.479 -3.409 -2.263 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.098 -4.883 -3.014 1.00 0.00 H new ATOM 494 N GLN A 36 7.532 -3.257 0.905 1.00 0.00 N ATOM 495 CA GLN A 36 8.161 -1.907 0.951 1.00 0.00 C ATOM 496 C GLN A 36 7.706 -1.093 -0.261 1.00 0.00 C ATOM 497 O GLN A 36 8.388 -0.193 -0.710 1.00 0.00 O ATOM 498 CB GLN A 36 9.684 -2.051 0.925 1.00 0.00 C ATOM 499 CG GLN A 36 10.141 -2.861 2.140 1.00 0.00 C ATOM 500 CD GLN A 36 11.668 -2.938 2.158 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.266 -3.580 1.317 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.330 -2.306 3.089 1.00 0.00 N ATOM 0 H GLN A 36 7.045 -3.538 1.756 1.00 0.00 H new ATOM 0 HA GLN A 36 7.861 -1.397 1.867 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.997 -2.546 0.006 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.153 -1.067 0.933 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.779 -2.396 3.057 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.716 -3.864 2.102 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.828 -1.767 3.795 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.349 -2.351 3.110 1.00 0.00 H new ATOM 511 N ALA A 37 6.556 -1.402 -0.797 1.00 0.00 N ATOM 512 CA ALA A 37 6.055 -0.643 -1.976 1.00 0.00 C ATOM 513 C ALA A 37 5.610 0.753 -1.534 1.00 0.00 C ATOM 514 O ALA A 37 5.748 1.718 -2.259 1.00 0.00 O ATOM 515 CB ALA A 37 4.869 -1.385 -2.595 1.00 0.00 C ATOM 0 H ALA A 37 5.943 -2.148 -0.468 1.00 0.00 H new ATOM 0 HA ALA A 37 6.852 -0.553 -2.714 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.502 -0.829 -3.458 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.186 -2.379 -2.911 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.072 -1.477 -1.857 1.00 0.00 H new ATOM 521 N ASP A 38 5.078 0.868 -0.349 1.00 0.00 N ATOM 522 CA ASP A 38 4.625 2.201 0.139 1.00 0.00 C ATOM 523 C ASP A 38 5.835 3.125 0.297 1.00 0.00 C ATOM 524 O ASP A 38 5.736 4.325 0.137 1.00 0.00 O ATOM 525 CB ASP A 38 3.927 2.040 1.492 1.00 0.00 C ATOM 526 CG ASP A 38 4.753 1.114 2.385 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.912 0.898 2.071 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.213 0.635 3.369 1.00 0.00 O ATOM 0 H ASP A 38 4.937 0.096 0.303 1.00 0.00 H new ATOM 0 HA ASP A 38 3.929 2.633 -0.580 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.808 3.012 1.970 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.927 1.630 1.351 1.00 0.00 H new ATOM 533 N GLU A 39 6.976 2.574 0.608 1.00 0.00 N ATOM 534 CA GLU A 39 8.191 3.421 0.773 1.00 0.00 C ATOM 535 C GLU A 39 8.795 3.721 -0.601 1.00 0.00 C ATOM 536 O GLU A 39 9.902 4.209 -0.710 1.00 0.00 O ATOM 537 CB GLU A 39 9.218 2.679 1.630 1.00 0.00 C ATOM 538 CG GLU A 39 8.931 2.937 3.110 1.00 0.00 C ATOM 539 CD GLU A 39 7.539 2.408 3.460 1.00 0.00 C ATOM 540 OE1 GLU A 39 7.441 1.247 3.823 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.594 3.173 3.360 1.00 0.00 O ATOM 0 H GLU A 39 7.120 1.575 0.755 1.00 0.00 H new ATOM 0 HA GLU A 39 7.918 4.356 1.262 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.176 1.610 1.422 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.225 3.013 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.684 2.447 3.728 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.990 4.005 3.322 1.00 0.00 H new ATOM 548 N ASP A 40 8.075 3.431 -1.651 1.00 0.00 N ATOM 549 CA ASP A 40 8.607 3.703 -3.015 1.00 0.00 C ATOM 550 C ASP A 40 8.698 5.215 -3.237 1.00 0.00 C ATOM 551 O ASP A 40 8.011 5.986 -2.598 1.00 0.00 O ATOM 552 CB ASP A 40 7.670 3.090 -4.059 1.00 0.00 C ATOM 553 CG ASP A 40 7.728 1.565 -3.964 1.00 0.00 C ATOM 554 OD1 ASP A 40 8.627 1.065 -3.308 1.00 0.00 O ATOM 555 OD2 ASP A 40 6.872 0.922 -4.549 1.00 0.00 O ATOM 0 H ASP A 40 7.143 3.018 -1.622 1.00 0.00 H new ATOM 0 HA ASP A 40 9.599 3.262 -3.112 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.650 3.437 -3.895 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.960 3.414 -5.058 1.00 0.00 H new