USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 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= 0.227 F(o=-3.7,f=1.2) USER MOD Set 1.2: A 27 CYS SG : rot 124:sc= 1.01 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= 0.00484 (180deg=0) USER MOD Single : A 20 CYS SG : rot 27:sc= 0.227 USER MOD Single : A 23 GLN :FLIP amide:sc= -1.3 F(o=-2,f=-1.3) USER MOD Single : A 28 ASN : amide:sc= -6.46! C(o=-6.5!,f=-11!) USER MOD Single : A 35 ASN :FLIP amide:sc= -3! C(o=-14!,f=-3!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -12.198 5.530 1.721 1.00 0.00 N ATOM 110 CA LEU A 9 -11.484 6.751 1.251 1.00 0.00 C ATOM 111 C LEU A 9 -10.322 7.059 2.196 1.00 0.00 C ATOM 112 O LEU A 9 -10.426 6.897 3.396 1.00 0.00 O ATOM 113 CB LEU A 9 -12.455 7.934 1.232 1.00 0.00 C ATOM 114 CG LEU A 9 -11.771 9.147 0.601 1.00 0.00 C ATOM 115 CD1 LEU A 9 -11.540 8.886 -0.889 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.662 10.380 0.770 1.00 0.00 C ATOM 0 HA LEU A 9 -11.098 6.582 0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -13.350 7.674 0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -12.776 8.171 2.246 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.813 9.320 1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.052 9.751 -1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.906 8.008 -1.011 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.497 8.713 -1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.175 11.245 0.320 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.620 10.207 0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.827 10.567 1.831 1.00 0.00 H new ATOM 128 N GLY A 10 -9.216 7.503 1.666 1.00 0.00 N ATOM 129 CA GLY A 10 -8.046 7.817 2.537 1.00 0.00 C ATOM 130 C GLY A 10 -7.133 6.594 2.626 1.00 0.00 C ATOM 131 O GLY A 10 -6.136 6.602 3.322 1.00 0.00 O ATOM 0 H GLY A 10 -9.071 7.662 0.669 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.495 8.666 2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.386 8.103 3.532 1.00 0.00 H new ATOM 135 N TYR A 11 -7.462 5.542 1.927 1.00 0.00 N ATOM 136 CA TYR A 11 -6.608 4.321 1.972 1.00 0.00 C ATOM 137 C TYR A 11 -6.128 3.982 0.559 1.00 0.00 C ATOM 138 O TYR A 11 -6.798 4.255 -0.416 1.00 0.00 O ATOM 139 CB TYR A 11 -7.423 3.151 2.529 1.00 0.00 C ATOM 140 CG TYR A 11 -7.881 3.476 3.930 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.055 4.211 4.130 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.130 3.042 5.030 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.479 4.512 5.430 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.555 3.343 6.329 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.729 4.078 6.529 1.00 0.00 C ATOM 146 OH TYR A 11 -9.147 4.375 7.811 1.00 0.00 O ATOM 0 H TYR A 11 -8.284 5.475 1.327 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.746 4.503 2.614 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.284 2.957 1.890 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.819 2.244 2.534 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.634 4.546 3.282 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.224 2.475 4.876 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.385 5.079 5.585 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.977 3.008 7.177 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.513 3.999 8.457 1.00 0.00 H new ATOM 156 N PHE A 12 -4.973 3.388 0.443 1.00 0.00 N ATOM 157 CA PHE A 12 -4.452 3.031 -0.906 1.00 0.00 C ATOM 158 C PHE A 12 -3.817 1.639 -0.856 1.00 0.00 C ATOM 159 O PHE A 12 -3.241 1.246 0.138 1.00 0.00 O ATOM 160 CB PHE A 12 -3.399 4.055 -1.335 1.00 0.00 C ATOM 161 CG PHE A 12 -2.216 3.982 -0.399 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.325 4.471 0.908 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.008 3.427 -0.841 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.228 4.403 1.775 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.089 3.358 0.026 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.020 3.846 1.333 1.00 0.00 C ATOM 0 H PHE A 12 -4.368 3.134 1.224 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.273 3.031 -1.623 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.080 3.857 -2.358 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.825 5.058 -1.322 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.256 4.901 1.248 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.923 3.052 -1.850 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.312 4.779 2.784 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.020 2.928 -0.314 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.827 3.793 2.001 1.00 0.00 H new ATOM 176 N PRO A 13 -3.927 0.902 -1.928 1.00 0.00 N ATOM 177 CA PRO A 13 -3.354 -0.471 -2.025 1.00 0.00 C ATOM 178 C PRO A 13 -1.826 -0.456 -2.130 1.00 0.00 C ATOM 179 O PRO A 13 -1.245 0.420 -2.740 1.00 0.00 O ATOM 180 CB PRO A 13 -3.980 -1.037 -3.322 1.00 0.00 C ATOM 181 CG PRO A 13 -4.308 0.165 -4.144 1.00 0.00 C ATOM 182 CD PRO A 13 -4.612 1.302 -3.167 1.00 0.00 C ATOM 0 HA PRO A 13 -3.574 -1.066 -1.139 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.284 -1.694 -3.843 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.873 -1.624 -3.107 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.474 0.427 -4.794 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.165 -0.030 -4.788 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.240 2.257 -3.538 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.685 1.417 -3.010 1.00 0.00 H new ATOM 190 N CYS A 14 -1.172 -1.417 -1.539 1.00 0.00 N ATOM 191 CA CYS A 14 0.316 -1.462 -1.612 1.00 0.00 C ATOM 192 C CYS A 14 0.750 -1.653 -3.067 1.00 0.00 C ATOM 193 O CYS A 14 1.796 -1.192 -3.477 1.00 0.00 O ATOM 194 CB CYS A 14 0.834 -2.629 -0.769 1.00 0.00 C ATOM 195 SG CYS A 14 0.552 -2.279 0.985 1.00 0.00 S ATOM 0 H CYS A 14 -1.603 -2.174 -1.008 1.00 0.00 H new ATOM 0 HA CYS A 14 0.726 -0.527 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.326 -3.550 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.897 -2.781 -0.954 1.00 0.00 H new ATOM 200 N GLY A 15 -0.046 -2.329 -3.850 1.00 0.00 N ATOM 201 CA GLY A 15 0.324 -2.551 -5.277 1.00 0.00 C ATOM 202 C GLY A 15 -0.273 -3.874 -5.760 1.00 0.00 C ATOM 203 O GLY A 15 -1.467 -3.994 -5.951 1.00 0.00 O ATOM 0 H GLY A 15 -0.936 -2.737 -3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.043 -1.729 -5.891 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.409 -2.569 -5.384 1.00 0.00 H new ATOM 207 N ASN A 16 0.549 -4.868 -5.959 1.00 0.00 N ATOM 208 CA ASN A 16 0.026 -6.183 -6.425 1.00 0.00 C ATOM 209 C ASN A 16 -0.413 -7.014 -5.218 1.00 0.00 C ATOM 210 O ASN A 16 -0.765 -8.170 -5.342 1.00 0.00 O ATOM 211 CB ASN A 16 1.127 -6.929 -7.184 1.00 0.00 C ATOM 212 CG ASN A 16 1.579 -6.091 -8.381 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.824 -5.292 -8.898 1.00 0.00 O ATOM 214 ND2 ASN A 16 2.789 -6.240 -8.846 1.00 0.00 N ATOM 0 H ASN A 16 1.559 -4.826 -5.819 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.827 -6.022 -7.085 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.972 -7.123 -6.523 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.758 -7.897 -7.523 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.101 -5.686 -9.643 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.423 -6.911 -8.412 1.00 0.00 H new ATOM 221 N ILE A 17 -0.395 -6.434 -4.049 1.00 0.00 N ATOM 222 CA ILE A 17 -0.810 -7.191 -2.834 1.00 0.00 C ATOM 223 C ILE A 17 -2.259 -6.842 -2.487 1.00 0.00 C ATOM 224 O ILE A 17 -2.672 -5.704 -2.579 1.00 0.00 O ATOM 225 CB ILE A 17 0.100 -6.814 -1.663 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.559 -6.837 -2.126 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.089 -7.818 -0.526 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.475 -6.510 -0.945 1.00 0.00 C ATOM 0 H ILE A 17 -0.111 -5.469 -3.883 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.730 -8.261 -3.027 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.155 -5.815 -1.311 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.807 -7.818 -2.532 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.709 -6.113 -2.927 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.559 -7.549 0.308 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.128 -7.804 -0.197 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.167 -8.818 -0.877 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.514 -6.526 -1.275 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.232 -5.520 -0.560 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.332 -7.251 -0.158 1.00 0.00 H new ATOM 240 N THR A 18 -3.032 -7.814 -2.087 1.00 0.00 N ATOM 241 CA THR A 18 -4.454 -7.537 -1.737 1.00 0.00 C ATOM 242 C THR A 18 -4.527 -6.960 -0.322 1.00 0.00 C ATOM 243 O THR A 18 -4.643 -7.682 0.648 1.00 0.00 O ATOM 244 CB THR A 18 -5.256 -8.839 -1.798 1.00 0.00 C ATOM 245 OG1 THR A 18 -5.018 -9.482 -3.043 1.00 0.00 O ATOM 246 CG2 THR A 18 -6.747 -8.529 -1.660 1.00 0.00 C ATOM 0 H THR A 18 -2.741 -8.787 -1.987 1.00 0.00 H new ATOM 0 HA THR A 18 -4.870 -6.820 -2.444 1.00 0.00 H new ATOM 0 HB THR A 18 -4.947 -9.495 -0.984 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.530 -10.317 -3.083 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.317 -9.457 -1.704 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.929 -8.036 -0.705 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.059 -7.873 -2.473 1.00 0.00 H new ATOM 254 N LYS A 19 -4.461 -5.663 -0.196 1.00 0.00 N ATOM 255 CA LYS A 19 -4.533 -5.040 1.155 1.00 0.00 C ATOM 256 C LYS A 19 -4.627 -3.519 1.012 1.00 0.00 C ATOM 257 O LYS A 19 -4.406 -2.971 -0.049 1.00 0.00 O ATOM 258 CB LYS A 19 -3.277 -5.400 1.952 1.00 0.00 C ATOM 259 CG LYS A 19 -2.037 -5.120 1.102 1.00 0.00 C ATOM 260 CD LYS A 19 -0.792 -5.138 1.992 1.00 0.00 C ATOM 261 CE LYS A 19 -0.753 -6.443 2.789 1.00 0.00 C ATOM 262 NZ LYS A 19 0.642 -6.702 3.246 1.00 0.00 N ATOM 0 H LYS A 19 -4.360 -5.008 -0.971 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.414 -5.411 1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.239 -4.819 2.873 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.304 -6.451 2.239 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.946 -5.869 0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.131 -4.152 0.610 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.106 -5.046 1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.805 -4.285 2.671 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.422 -6.378 3.647 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.105 -7.270 2.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.764 -7.718 3.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.310 -6.402 2.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.827 -6.167 4.118 1.00 0.00 H new ATOM 276 N CYS A 20 -4.955 -2.833 2.073 1.00 0.00 N ATOM 277 CA CYS A 20 -5.056 -1.349 1.996 1.00 0.00 C ATOM 278 C CYS A 20 -4.564 -0.747 3.319 1.00 0.00 C ATOM 279 O CYS A 20 -4.797 -1.288 4.382 1.00 0.00 O ATOM 280 CB CYS A 20 -6.510 -0.950 1.738 1.00 0.00 C ATOM 281 SG CYS A 20 -6.804 -0.861 -0.046 1.00 0.00 S ATOM 0 H CYS A 20 -5.157 -3.236 2.988 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.440 -0.973 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.184 -1.676 2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.721 0.014 2.201 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.987 -1.664 -0.661 1.00 0.00 H new ATOM 286 N LEU A 21 -3.890 0.369 3.262 1.00 0.00 N ATOM 287 CA LEU A 21 -3.391 1.003 4.514 1.00 0.00 C ATOM 288 C LEU A 21 -3.652 2.510 4.459 1.00 0.00 C ATOM 289 O LEU A 21 -3.653 3.111 3.404 1.00 0.00 O ATOM 290 CB LEU A 21 -1.887 0.749 4.649 1.00 0.00 C ATOM 291 CG LEU A 21 -1.638 -0.745 4.859 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.134 -1.022 4.833 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.210 -1.171 6.213 1.00 0.00 C ATOM 0 H LEU A 21 -3.664 0.869 2.402 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.910 0.575 5.372 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.368 1.093 3.754 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.486 1.317 5.488 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.125 -1.309 4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.042 -2.087 4.983 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.275 -0.718 3.869 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.354 -0.458 5.628 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.033 -2.236 6.364 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.723 -0.606 7.008 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.282 -0.975 6.233 1.00 0.00 H new ATOM 305 N PRO A 22 -3.873 3.111 5.597 1.00 0.00 N ATOM 306 CA PRO A 22 -4.133 4.577 5.697 1.00 0.00 C ATOM 307 C PRO A 22 -2.926 5.411 5.259 1.00 0.00 C ATOM 308 O PRO A 22 -1.795 4.974 5.336 1.00 0.00 O ATOM 309 CB PRO A 22 -4.444 4.801 7.195 1.00 0.00 C ATOM 310 CG PRO A 22 -3.864 3.620 7.901 1.00 0.00 C ATOM 311 CD PRO A 22 -3.896 2.456 6.911 1.00 0.00 C ATOM 0 HA PRO A 22 -4.945 4.889 5.040 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.001 5.730 7.554 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.518 4.873 7.367 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.843 3.825 8.224 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.440 3.383 8.796 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.039 1.795 7.043 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.791 1.847 7.039 1.00 0.00 H new ATOM 319 N GLN A 23 -3.158 6.610 4.797 1.00 0.00 N ATOM 320 CA GLN A 23 -2.027 7.469 4.347 1.00 0.00 C ATOM 321 C GLN A 23 -1.030 7.642 5.495 1.00 0.00 C ATOM 322 O GLN A 23 0.130 7.936 5.283 1.00 0.00 O ATOM 323 CB GLN A 23 -2.563 8.838 3.925 1.00 0.00 C ATOM 324 CG GLN A 23 -3.490 8.675 2.719 1.00 0.00 C ATOM 325 CD GLN A 23 -2.678 8.212 1.508 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.138 7.250 0.757 1.00 0.00 O flip ATOM 327 NE2 GLN A 23 -1.612 8.731 1.243 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.083 7.031 4.712 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.527 6.998 3.500 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.103 9.299 4.752 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.736 9.502 3.674 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.272 7.950 2.944 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.985 9.620 2.498 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -1.251 9.483 1.830 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.078 8.414 0.434 1.00 0.00 H new ATOM 336 N LEU A 24 -1.473 7.462 6.710 1.00 0.00 N ATOM 337 CA LEU A 24 -0.552 7.628 7.870 1.00 0.00 C ATOM 338 C LEU A 24 0.654 6.703 7.700 1.00 0.00 C ATOM 339 O LEU A 24 1.761 7.035 8.077 1.00 0.00 O ATOM 340 CB LEU A 24 -1.289 7.272 9.162 1.00 0.00 C ATOM 341 CG LEU A 24 -2.605 8.051 9.231 1.00 0.00 C ATOM 342 CD1 LEU A 24 -3.322 7.727 10.542 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.310 9.552 9.169 1.00 0.00 C ATOM 0 H LEU A 24 -2.431 7.208 6.949 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.213 8.663 7.919 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.486 6.201 9.197 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.667 7.510 10.025 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.240 7.768 8.391 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.259 8.282 10.591 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.530 6.658 10.588 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.689 8.010 11.383 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.246 10.109 9.218 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.676 9.833 10.010 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.798 9.784 8.235 1.00 0.00 H new ATOM 355 N LEU A 25 0.450 5.543 7.138 1.00 0.00 N ATOM 356 CA LEU A 25 1.584 4.592 6.959 1.00 0.00 C ATOM 357 C LEU A 25 2.195 4.781 5.569 1.00 0.00 C ATOM 358 O LEU A 25 2.968 3.966 5.105 1.00 0.00 O ATOM 359 CB LEU A 25 1.072 3.156 7.100 1.00 0.00 C ATOM 360 CG LEU A 25 0.311 3.014 8.419 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.174 1.571 8.576 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.239 3.366 9.583 1.00 0.00 C ATOM 0 H LEU A 25 -0.452 5.213 6.795 1.00 0.00 H new ATOM 0 HA LEU A 25 2.342 4.784 7.718 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.420 2.907 6.263 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.907 2.456 7.072 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.545 3.688 8.418 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.716 1.470 9.516 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.834 1.317 7.747 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.683 0.897 8.577 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.697 3.265 10.523 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.095 2.691 9.583 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.587 4.393 9.473 1.00 0.00 H new ATOM 374 N HIS A 26 1.857 5.850 4.901 1.00 0.00 N ATOM 375 CA HIS A 26 2.424 6.090 3.544 1.00 0.00 C ATOM 376 C HIS A 26 3.802 6.741 3.676 1.00 0.00 C ATOM 377 O HIS A 26 3.934 7.846 4.164 1.00 0.00 O ATOM 378 CB HIS A 26 1.495 7.018 2.759 1.00 0.00 C ATOM 379 CG HIS A 26 2.105 7.319 1.418 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.021 6.675 0.207 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.927 8.418 1.207 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 2.778 7.362 -0.736 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 3.302 8.401 -0.086 1.00 0.00 N flip ATOM 0 H HIS A 26 1.213 6.567 5.236 1.00 0.00 H new ATOM 0 HA HIS A 26 2.519 5.141 3.017 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.519 6.549 2.630 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.334 7.943 3.313 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.213 9.152 1.945 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.913 7.107 -1.777 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.912 9.097 -0.515 1.00 0.00 H new ATOM 392 N CYS A 27 4.831 6.066 3.244 1.00 0.00 N ATOM 393 CA CYS A 27 6.199 6.649 3.341 1.00 0.00 C ATOM 394 C CYS A 27 6.448 7.127 4.773 1.00 0.00 C ATOM 395 O CYS A 27 7.115 8.117 5.000 1.00 0.00 O ATOM 396 CB CYS A 27 6.319 7.833 2.380 1.00 0.00 C ATOM 397 SG CYS A 27 6.069 7.258 0.682 1.00 0.00 S ATOM 0 H CYS A 27 4.784 5.136 2.828 1.00 0.00 H new ATOM 0 HA CYS A 27 6.937 5.891 3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.580 8.595 2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.301 8.297 2.478 1.00 0.00 H new ATOM 0 HG CYS A 27 5.096 7.925 0.137 1.00 0.00 H new ATOM 402 N ASN A 28 5.918 6.431 5.741 1.00 0.00 N ATOM 403 CA ASN A 28 6.127 6.845 7.157 1.00 0.00 C ATOM 404 C ASN A 28 7.393 6.179 7.701 1.00 0.00 C ATOM 405 O ASN A 28 7.706 6.281 8.870 1.00 0.00 O ATOM 406 CB ASN A 28 4.923 6.414 7.997 1.00 0.00 C ATOM 407 CG ASN A 28 4.900 4.890 8.113 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.499 4.198 7.313 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.228 4.331 9.082 1.00 0.00 N ATOM 0 H ASN A 28 5.350 5.594 5.613 1.00 0.00 H new ATOM 0 HA ASN A 28 6.236 7.928 7.207 1.00 0.00 H new ATOM 0 HB2 ASN A 28 4.978 6.864 8.988 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.000 6.768 7.537 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.206 3.315 9.167 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.725 4.910 9.754 1.00 0.00 H new ATOM 416 N GLY A 29 8.124 5.499 6.860 1.00 0.00 N ATOM 417 CA GLY A 29 9.375 4.835 7.327 1.00 0.00 C ATOM 418 C GLY A 29 9.020 3.614 8.177 1.00 0.00 C ATOM 419 O GLY A 29 9.674 3.315 9.156 1.00 0.00 O ATOM 0 H GLY A 29 7.910 5.374 5.871 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.979 4.532 6.472 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.975 5.535 7.909 1.00 0.00 H new ATOM 423 N VAL A 30 7.988 2.904 7.810 1.00 0.00 N ATOM 424 CA VAL A 30 7.595 1.701 8.597 1.00 0.00 C ATOM 425 C VAL A 30 7.301 0.541 7.645 1.00 0.00 C ATOM 426 O VAL A 30 6.682 0.713 6.614 1.00 0.00 O ATOM 427 CB VAL A 30 6.343 2.016 9.418 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.011 0.828 10.321 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.598 3.255 10.280 1.00 0.00 C ATOM 0 H VAL A 30 7.401 3.105 7.000 1.00 0.00 H new ATOM 0 HA VAL A 30 8.409 1.424 9.266 1.00 0.00 H new ATOM 0 HB VAL A 30 5.506 2.205 8.745 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.119 1.053 10.905 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.830 -0.055 9.708 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.847 0.638 10.994 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.707 3.481 10.866 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.435 3.065 10.952 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.834 4.103 9.637 1.00 0.00 H new ATOM 439 N ASP A 31 7.744 -0.640 7.980 1.00 0.00 N ATOM 440 CA ASP A 31 7.486 -1.812 7.096 1.00 0.00 C ATOM 441 C ASP A 31 6.066 -2.329 7.337 1.00 0.00 C ATOM 442 O ASP A 31 5.704 -2.685 8.442 1.00 0.00 O ATOM 443 CB ASP A 31 8.493 -2.919 7.410 1.00 0.00 C ATOM 444 CG ASP A 31 9.909 -2.419 7.121 1.00 0.00 C ATOM 445 OD1 ASP A 31 10.036 -1.434 6.412 1.00 0.00 O ATOM 446 OD2 ASP A 31 10.844 -3.028 7.615 1.00 0.00 O ATOM 0 H ASP A 31 8.273 -0.844 8.828 1.00 0.00 H new ATOM 0 HA ASP A 31 7.591 -1.512 6.053 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.408 -3.217 8.455 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.278 -3.802 6.808 1.00 0.00 H new ATOM 451 N ASP A 32 5.260 -2.376 6.313 1.00 0.00 N ATOM 452 CA ASP A 32 3.865 -2.873 6.484 1.00 0.00 C ATOM 453 C ASP A 32 3.435 -3.627 5.225 1.00 0.00 C ATOM 454 O ASP A 32 2.992 -4.757 5.288 1.00 0.00 O ATOM 455 CB ASP A 32 2.927 -1.686 6.712 1.00 0.00 C ATOM 456 CG ASP A 32 3.416 -0.484 5.903 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.696 -0.661 4.728 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.501 0.592 6.469 1.00 0.00 O ATOM 0 H ASP A 32 5.506 -2.092 5.365 1.00 0.00 H new ATOM 0 HA ASP A 32 3.820 -3.543 7.342 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.912 -1.949 6.414 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.893 -1.434 7.772 1.00 0.00 H new ATOM 463 N CYS A 33 3.563 -3.013 4.081 1.00 0.00 N ATOM 464 CA CYS A 33 3.168 -3.699 2.819 1.00 0.00 C ATOM 465 C CYS A 33 3.970 -4.993 2.666 1.00 0.00 C ATOM 466 O CYS A 33 3.560 -5.913 1.985 1.00 0.00 O ATOM 467 CB CYS A 33 3.466 -2.786 1.627 1.00 0.00 C ATOM 468 SG CYS A 33 2.275 -1.422 1.601 1.00 0.00 S ATOM 0 H CYS A 33 3.924 -2.066 3.966 1.00 0.00 H new ATOM 0 HA CYS A 33 2.103 -3.928 2.853 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.481 -2.396 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.407 -3.352 0.698 1.00 0.00 H new ATOM 473 N GLY A 34 5.114 -5.070 3.290 1.00 0.00 N ATOM 474 CA GLY A 34 5.946 -6.301 3.173 1.00 0.00 C ATOM 475 C GLY A 34 6.964 -6.127 2.045 1.00 0.00 C ATOM 476 O GLY A 34 8.148 -6.322 2.230 1.00 0.00 O ATOM 0 H GLY A 34 5.508 -4.334 3.876 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.461 -6.495 4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.311 -7.164 2.973 1.00 0.00 H new ATOM 480 N ASN A 35 6.512 -5.761 0.876 1.00 0.00 N ATOM 481 CA ASN A 35 7.456 -5.567 -0.260 1.00 0.00 C ATOM 482 C ASN A 35 7.979 -4.129 -0.248 1.00 0.00 C ATOM 483 O ASN A 35 8.621 -3.683 -1.179 1.00 0.00 O ATOM 484 CB ASN A 35 6.729 -5.834 -1.579 1.00 0.00 C ATOM 485 CG ASN A 35 5.577 -4.840 -1.738 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.329 -3.989 -0.781 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 4.894 -4.839 -2.743 1.00 0.00 N flip ATOM 0 H ASN A 35 5.530 -5.588 0.659 1.00 0.00 H new ATOM 0 HA ASN A 35 8.292 -6.259 -0.160 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.423 -5.739 -2.414 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.347 -6.855 -1.596 1.00 0.00 H new ATOM 0 HD21 ASN A 35 5.087 -5.504 -3.492 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.127 -4.173 -2.838 1.00 0.00 H new ATOM 494 N GLN A 36 7.711 -3.400 0.800 1.00 0.00 N ATOM 495 CA GLN A 36 8.194 -1.992 0.873 1.00 0.00 C ATOM 496 C GLN A 36 7.739 -1.233 -0.375 1.00 0.00 C ATOM 497 O GLN A 36 8.420 -0.349 -0.858 1.00 0.00 O ATOM 498 CB GLN A 36 9.723 -1.981 0.948 1.00 0.00 C ATOM 499 CG GLN A 36 10.179 -2.767 2.180 1.00 0.00 C ATOM 500 CD GLN A 36 11.699 -2.666 2.315 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.213 -1.686 2.817 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.448 -3.644 1.883 1.00 0.00 N ATOM 0 H GLN A 36 7.178 -3.718 1.609 1.00 0.00 H new ATOM 0 HA GLN A 36 7.783 -1.511 1.761 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.145 -2.422 0.045 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.088 -0.955 1.002 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.697 -2.373 3.075 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.880 -3.811 2.090 1.00 0.00 H new ATOM 0 HE21 GLN A 36 12.018 -4.467 1.461 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.463 -3.585 1.967 1.00 0.00 H new ATOM 511 N ALA A 37 6.594 -1.570 -0.901 1.00 0.00 N ATOM 512 CA ALA A 37 6.094 -0.864 -2.113 1.00 0.00 C ATOM 513 C ALA A 37 5.647 0.550 -1.733 1.00 0.00 C ATOM 514 O ALA A 37 5.848 1.494 -2.470 1.00 0.00 O ATOM 515 CB ALA A 37 4.908 -1.634 -2.700 1.00 0.00 C ATOM 0 H ALA A 37 5.983 -2.304 -0.543 1.00 0.00 H new ATOM 0 HA ALA A 37 6.892 -0.806 -2.854 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.542 -1.117 -3.587 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.226 -2.640 -2.972 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.110 -1.693 -1.960 1.00 0.00 H new ATOM 521 N ASP A 38 5.041 0.701 -0.586 1.00 0.00 N ATOM 522 CA ASP A 38 4.582 2.054 -0.161 1.00 0.00 C ATOM 523 C ASP A 38 5.796 2.957 0.064 1.00 0.00 C ATOM 524 O ASP A 38 5.735 4.156 -0.126 1.00 0.00 O ATOM 525 CB ASP A 38 3.786 1.936 1.141 1.00 0.00 C ATOM 526 CG ASP A 38 4.609 1.167 2.175 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.641 0.632 1.803 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.193 1.124 3.322 1.00 0.00 O ATOM 0 H ASP A 38 4.845 -0.052 0.073 1.00 0.00 H new ATOM 0 HA ASP A 38 3.949 2.484 -0.937 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.541 2.928 1.521 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.842 1.423 0.957 1.00 0.00 H new ATOM 533 N GLU A 39 6.901 2.392 0.470 1.00 0.00 N ATOM 534 CA GLU A 39 8.116 3.220 0.711 1.00 0.00 C ATOM 535 C GLU A 39 8.805 3.515 -0.622 1.00 0.00 C ATOM 536 O GLU A 39 9.915 4.010 -0.662 1.00 0.00 O ATOM 537 CB GLU A 39 9.078 2.459 1.626 1.00 0.00 C ATOM 538 CG GLU A 39 8.406 2.205 2.977 1.00 0.00 C ATOM 539 CD GLU A 39 8.068 3.542 3.639 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.969 4.350 3.790 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.914 3.734 3.984 1.00 0.00 O ATOM 0 H GLU A 39 7.014 1.394 0.645 1.00 0.00 H new ATOM 0 HA GLU A 39 7.828 4.158 1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.362 1.513 1.166 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.994 3.033 1.766 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.499 1.616 2.839 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.068 1.625 3.621 1.00 0.00 H new ATOM 548 N ASP A 40 8.159 3.216 -1.715 1.00 0.00 N ATOM 549 CA ASP A 40 8.775 3.484 -3.044 1.00 0.00 C ATOM 550 C ASP A 40 9.056 4.982 -3.182 1.00 0.00 C ATOM 551 O ASP A 40 8.303 5.810 -2.710 1.00 0.00 O ATOM 552 CB ASP A 40 7.817 3.040 -4.151 1.00 0.00 C ATOM 553 CG ASP A 40 8.493 3.213 -5.512 1.00 0.00 C ATOM 554 OD1 ASP A 40 9.225 2.321 -5.906 1.00 0.00 O ATOM 555 OD2 ASP A 40 8.267 4.236 -6.138 1.00 0.00 O ATOM 0 H ASP A 40 7.230 2.797 -1.745 1.00 0.00 H new ATOM 0 HA ASP A 40 9.709 2.929 -3.130 1.00 0.00 H new ATOM 0 HB2 ASP A 40 7.533 1.998 -4.004 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.901 3.629 -4.111 1.00 0.00 H new