USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 HIS :FLIP no HE2:sc= -5.51! C(o=-11!,f=-7.3!) USER MOD Set 1.2: A 28 SER OG : rot -65:sc= -1.81 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -61:sc= 0.5 USER MOD Single : A 16 HIS : no HD1:sc= -0.0281 X(o=-0.028,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -26:sc= 0.375 USER MOD Single : A 29 CYS SG : rot 180:sc= -0.0886 USER MOD Single : A 31 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0486) USER MOD ----------------------------------------------------------------- ATOM 88 N SER A 7 -0.247 -0.886 -4.338 1.00 0.00 N ATOM 89 CA SER A 7 -1.480 -1.641 -4.156 1.00 0.00 C ATOM 90 C SER A 7 -2.212 -1.182 -2.897 1.00 0.00 C ATOM 91 O SER A 7 -1.634 -1.118 -1.810 1.00 0.00 O ATOM 92 CB SER A 7 -1.176 -3.141 -4.084 1.00 0.00 C ATOM 93 OG SER A 7 -2.367 -3.913 -4.121 1.00 0.00 O ATOM 0 HA SER A 7 -2.128 -1.457 -5.013 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.531 -3.424 -4.916 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.627 -3.359 -3.168 1.00 0.00 H new ATOM 0 HG SER A 7 -2.141 -4.865 -4.075 1.00 0.00 H new ATOM 99 N CYS A 8 -3.486 -0.860 -3.057 1.00 0.00 N ATOM 100 CA CYS A 8 -4.321 -0.403 -1.956 1.00 0.00 C ATOM 101 C CYS A 8 -4.807 -1.592 -1.121 1.00 0.00 C ATOM 102 O CYS A 8 -5.997 -1.778 -0.902 1.00 0.00 O ATOM 103 CB CYS A 8 -5.492 0.405 -2.516 1.00 0.00 C ATOM 104 SG CYS A 8 -4.993 1.777 -3.605 1.00 0.00 S ATOM 0 H CYS A 8 -3.971 -0.908 -3.953 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.739 0.239 -1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.150 -0.264 -3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.073 0.807 -1.686 1.00 0.00 H new ATOM 109 N HIS A 9 -3.855 -2.386 -0.663 1.00 0.00 N ATOM 110 CA HIS A 9 -4.117 -3.574 0.149 1.00 0.00 C ATOM 111 C HIS A 9 -5.383 -4.316 -0.272 1.00 0.00 C ATOM 112 O HIS A 9 -6.230 -4.636 0.560 1.00 0.00 O ATOM 113 CB HIS A 9 -4.169 -3.243 1.645 1.00 0.00 C ATOM 114 CG HIS A 9 -2.865 -3.453 2.350 1.00 0.00 C ATOM 115 ND1 HIS A 9 -1.625 -3.636 1.857 1.00 0.00 N flip ATOM 116 CD2 HIS A 9 -2.734 -3.489 3.722 1.00 0.00 C flip ATOM 117 CE1 HIS A 9 -0.770 -3.779 2.921 1.00 0.00 C flip ATOM 118 NE2 HIS A 9 -1.468 -3.685 4.036 1.00 0.00 N flip ATOM 0 H HIS A 9 -2.864 -2.227 -0.844 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.274 -4.242 -0.030 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.476 -2.205 1.769 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.932 -3.860 2.119 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.368 -3.663 0.870 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.542 -3.375 4.429 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.296 -3.941 2.856 1.00 0.00 H new ATOM 127 N PHE A 10 -5.481 -4.650 -1.550 1.00 0.00 N ATOM 128 CA PHE A 10 -6.615 -5.425 -2.042 1.00 0.00 C ATOM 129 C PHE A 10 -6.351 -6.895 -1.737 1.00 0.00 C ATOM 130 O PHE A 10 -6.767 -7.798 -2.467 1.00 0.00 O ATOM 131 CB PHE A 10 -6.825 -5.224 -3.549 1.00 0.00 C ATOM 132 CG PHE A 10 -7.711 -4.060 -3.899 1.00 0.00 C ATOM 133 CD1 PHE A 10 -7.431 -2.786 -3.436 1.00 0.00 C ATOM 134 CD2 PHE A 10 -8.833 -4.247 -4.693 1.00 0.00 C ATOM 135 CE1 PHE A 10 -8.251 -1.721 -3.759 1.00 0.00 C ATOM 136 CE2 PHE A 10 -9.655 -3.186 -5.018 1.00 0.00 C ATOM 137 CZ PHE A 10 -9.363 -1.921 -4.550 1.00 0.00 C ATOM 0 H PHE A 10 -4.795 -4.400 -2.263 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.524 -5.087 -1.545 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.854 -5.083 -4.024 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.256 -6.133 -3.969 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.562 -2.622 -2.816 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.067 -5.235 -5.062 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.021 -0.732 -3.392 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.525 -3.346 -5.637 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.004 -1.089 -4.803 1.00 0.00 H new ATOM 147 N GLY A 11 -5.630 -7.108 -0.654 1.00 0.00 N ATOM 148 CA GLY A 11 -5.263 -8.434 -0.226 1.00 0.00 C ATOM 149 C GLY A 11 -3.954 -8.395 0.527 1.00 0.00 C ATOM 150 O GLY A 11 -3.712 -7.463 1.290 1.00 0.00 O ATOM 0 H GLY A 11 -5.284 -6.363 -0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.045 -8.848 0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.174 -9.092 -1.091 1.00 0.00 H new ATOM 154 N GLY A 12 -3.102 -9.381 0.300 1.00 0.00 N ATOM 155 CA GLY A 12 -1.811 -9.415 0.963 1.00 0.00 C ATOM 156 C GLY A 12 -0.766 -8.607 0.225 1.00 0.00 C ATOM 157 O GLY A 12 0.400 -8.559 0.627 1.00 0.00 O ATOM 0 H GLY A 12 -3.279 -10.161 -0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.916 -9.030 1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.475 -10.449 1.047 1.00 0.00 H new ATOM 161 N CYS A 13 -1.184 -7.979 -0.862 1.00 0.00 N ATOM 162 CA CYS A 13 -0.288 -7.175 -1.679 1.00 0.00 C ATOM 163 C CYS A 13 0.817 -8.041 -2.286 1.00 0.00 C ATOM 164 O CYS A 13 1.080 -9.151 -1.821 1.00 0.00 O ATOM 165 CB CYS A 13 0.297 -6.018 -0.863 1.00 0.00 C ATOM 166 SG CYS A 13 -0.637 -4.461 -1.025 1.00 0.00 S ATOM 0 H CYS A 13 -2.145 -8.011 -1.201 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.863 -6.747 -2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.328 -6.305 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.327 -5.848 -1.177 1.00 0.00 H new ATOM 171 N PRO A 14 1.460 -7.548 -3.354 1.00 0.00 N ATOM 172 CA PRO A 14 2.521 -8.266 -4.061 1.00 0.00 C ATOM 173 C PRO A 14 3.425 -9.088 -3.144 1.00 0.00 C ATOM 174 O PRO A 14 3.850 -10.185 -3.507 1.00 0.00 O ATOM 175 CB PRO A 14 3.304 -7.131 -4.709 1.00 0.00 C ATOM 176 CG PRO A 14 2.270 -6.103 -5.027 1.00 0.00 C ATOM 177 CD PRO A 14 1.184 -6.242 -3.986 1.00 0.00 C ATOM 0 HA PRO A 14 2.119 -9.003 -4.756 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.063 -6.736 -4.034 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.820 -7.467 -5.608 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.700 -5.102 -5.006 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.868 -6.256 -6.028 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.222 -5.431 -3.259 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.192 -6.219 -4.438 1.00 0.00 H new ATOM 185 N SER A 15 3.728 -8.560 -1.966 1.00 0.00 N ATOM 186 CA SER A 15 4.594 -9.262 -1.027 1.00 0.00 C ATOM 187 C SER A 15 4.554 -8.616 0.356 1.00 0.00 C ATOM 188 O SER A 15 5.577 -8.153 0.861 1.00 0.00 O ATOM 189 CB SER A 15 6.033 -9.285 -1.558 1.00 0.00 C ATOM 190 OG SER A 15 6.907 -9.936 -0.649 1.00 0.00 O ATOM 0 H SER A 15 3.390 -7.655 -1.639 1.00 0.00 H new ATOM 0 HA SER A 15 4.229 -10.284 -0.930 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.060 -9.796 -2.521 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.376 -8.265 -1.729 1.00 0.00 H new ATOM 0 HG SER A 15 6.914 -9.451 0.202 1.00 0.00 H new ATOM 196 N HIS A 16 3.376 -8.586 0.967 1.00 0.00 N ATOM 197 CA HIS A 16 3.226 -7.998 2.296 1.00 0.00 C ATOM 198 C HIS A 16 3.874 -6.622 2.340 1.00 0.00 C ATOM 199 O HIS A 16 4.514 -6.248 3.326 1.00 0.00 O ATOM 200 CB HIS A 16 3.858 -8.899 3.363 1.00 0.00 C ATOM 201 CG HIS A 16 3.191 -10.229 3.505 1.00 0.00 C ATOM 202 ND1 HIS A 16 3.647 -11.211 4.355 1.00 0.00 N ATOM 203 CD2 HIS A 16 2.094 -10.737 2.900 1.00 0.00 C ATOM 204 CE1 HIS A 16 2.860 -12.266 4.266 1.00 0.00 C ATOM 205 NE2 HIS A 16 1.910 -12.005 3.391 1.00 0.00 N ATOM 0 H HIS A 16 2.514 -8.959 0.568 1.00 0.00 H new ATOM 0 HA HIS A 16 2.161 -7.901 2.505 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.908 -9.055 3.117 1.00 0.00 H new ATOM 0 HB3 HIS A 16 3.828 -8.384 4.323 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.477 -10.238 2.167 1.00 0.00 H new ATOM 0 HE1 HIS A 16 2.975 -13.188 4.817 1.00 0.00 H new ATOM 0 HE2 HIS A 16 1.160 -12.642 3.122 1.00 0.00 H new ATOM 214 N LEU A 17 3.710 -5.871 1.264 1.00 0.00 N ATOM 215 CA LEU A 17 4.283 -4.541 1.177 1.00 0.00 C ATOM 216 C LEU A 17 3.797 -3.691 2.354 1.00 0.00 C ATOM 217 O LEU A 17 2.623 -3.748 2.731 1.00 0.00 O ATOM 218 CB LEU A 17 3.922 -3.899 -0.167 1.00 0.00 C ATOM 219 CG LEU A 17 4.144 -4.781 -1.399 1.00 0.00 C ATOM 220 CD1 LEU A 17 3.905 -3.981 -2.670 1.00 0.00 C ATOM 221 CD2 LEU A 17 5.539 -5.388 -1.399 1.00 0.00 C ATOM 0 H LEU A 17 3.185 -6.161 0.439 1.00 0.00 H new ATOM 0 HA LEU A 17 5.370 -4.607 1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.874 -3.602 -0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.508 -2.988 -0.284 1.00 0.00 H new ATOM 0 HG LEU A 17 3.427 -5.601 -1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.066 -4.620 -3.538 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.880 -3.609 -2.679 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.597 -3.139 -2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.666 -6.009 -2.286 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.283 -4.591 -1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.670 -6.000 -0.506 1.00 0.00 H new ATOM 233 N ILE A 18 4.709 -2.936 2.953 1.00 0.00 N ATOM 234 CA ILE A 18 4.385 -2.104 4.110 1.00 0.00 C ATOM 235 C ILE A 18 3.381 -1.011 3.760 1.00 0.00 C ATOM 236 O ILE A 18 3.484 -0.373 2.712 1.00 0.00 O ATOM 237 CB ILE A 18 5.650 -1.451 4.707 1.00 0.00 C ATOM 238 CG1 ILE A 18 6.650 -2.528 5.140 1.00 0.00 C ATOM 239 CG2 ILE A 18 5.281 -0.556 5.884 1.00 0.00 C ATOM 240 CD1 ILE A 18 7.924 -1.972 5.740 1.00 0.00 C ATOM 0 H ILE A 18 5.684 -2.881 2.657 1.00 0.00 H new ATOM 0 HA ILE A 18 3.939 -2.769 4.850 1.00 0.00 H new ATOM 0 HB ILE A 18 6.119 -0.833 3.941 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.172 -3.183 5.868 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.904 -3.143 4.277 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.184 -0.103 6.294 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.603 0.228 5.547 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.792 -1.152 6.655 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.582 -2.794 6.022 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.426 -1.340 5.007 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.682 -1.381 6.623 1.00 0.00 H new ATOM 252 N LYS A 19 2.423 -0.794 4.652 1.00 0.00 N ATOM 253 CA LYS A 19 1.406 0.228 4.457 1.00 0.00 C ATOM 254 C LYS A 19 2.034 1.619 4.424 1.00 0.00 C ATOM 255 O LYS A 19 2.294 2.218 5.471 1.00 0.00 O ATOM 256 CB LYS A 19 0.364 0.172 5.573 1.00 0.00 C ATOM 257 CG LYS A 19 -0.655 1.301 5.491 1.00 0.00 C ATOM 258 CD LYS A 19 -1.751 1.162 6.532 1.00 0.00 C ATOM 259 CE LYS A 19 -1.196 1.186 7.948 1.00 0.00 C ATOM 260 NZ LYS A 19 -2.265 1.025 8.965 1.00 0.00 N ATOM 0 H LYS A 19 2.330 -1.317 5.523 1.00 0.00 H new ATOM 0 HA LYS A 19 0.920 0.033 3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.157 -0.784 5.529 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.870 0.215 6.538 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.148 2.256 5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.101 1.314 4.496 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.471 1.971 6.411 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.290 0.229 6.369 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.462 0.389 8.064 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.673 2.127 8.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.845 1.047 9.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.952 1.800 8.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.748 0.115 8.820 1.00 0.00 H new ATOM 274 N VAL A 20 2.264 2.131 3.228 1.00 0.00 N ATOM 275 CA VAL A 20 2.840 3.457 3.067 1.00 0.00 C ATOM 276 C VAL A 20 1.792 4.516 3.385 1.00 0.00 C ATOM 277 O VAL A 20 2.114 5.633 3.793 1.00 0.00 O ATOM 278 CB VAL A 20 3.377 3.683 1.636 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.248 3.650 0.613 1.00 0.00 C ATOM 280 CG2 VAL A 20 4.145 4.996 1.551 1.00 0.00 C ATOM 0 H VAL A 20 2.061 1.649 2.352 1.00 0.00 H new ATOM 0 HA VAL A 20 3.679 3.537 3.758 1.00 0.00 H new ATOM 0 HB VAL A 20 4.063 2.869 1.402 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.656 3.812 -0.385 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.752 2.680 0.649 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.527 4.435 0.842 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.515 5.136 0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.484 5.822 1.814 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.987 4.971 2.243 1.00 0.00 H new ATOM 290 N GLY A 21 0.532 4.144 3.190 1.00 0.00 N ATOM 291 CA GLY A 21 -0.572 5.047 3.445 1.00 0.00 C ATOM 292 C GLY A 21 -1.904 4.351 3.262 1.00 0.00 C ATOM 293 O GLY A 21 -2.059 3.194 3.648 1.00 0.00 O ATOM 0 H GLY A 21 0.255 3.221 2.856 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.499 5.437 4.460 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.510 5.901 2.771 1.00 0.00 H new ATOM 297 N SER A 22 -2.868 5.034 2.666 1.00 0.00 N ATOM 298 CA SER A 22 -4.182 4.448 2.444 1.00 0.00 C ATOM 299 C SER A 22 -4.897 5.132 1.288 1.00 0.00 C ATOM 300 O SER A 22 -4.807 6.347 1.122 1.00 0.00 O ATOM 301 CB SER A 22 -5.021 4.550 3.718 1.00 0.00 C ATOM 302 OG SER A 22 -4.292 4.077 4.844 1.00 0.00 O ATOM 0 H SER A 22 -2.767 5.991 2.328 1.00 0.00 H new ATOM 0 HA SER A 22 -4.049 3.397 2.185 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.318 5.586 3.881 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.937 3.970 3.603 1.00 0.00 H new ATOM 0 HG SER A 22 -3.615 3.433 4.548 1.00 0.00 H new ATOM 308 N CYS A 23 -5.600 4.340 0.495 1.00 0.00 N ATOM 309 CA CYS A 23 -6.339 4.850 -0.651 1.00 0.00 C ATOM 310 C CYS A 23 -7.769 5.210 -0.242 1.00 0.00 C ATOM 311 O CYS A 23 -7.976 5.875 0.776 1.00 0.00 O ATOM 312 CB CYS A 23 -6.330 3.824 -1.791 1.00 0.00 C ATOM 313 SG CYS A 23 -4.657 3.302 -2.305 1.00 0.00 S ATOM 0 H CYS A 23 -5.675 3.331 0.625 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.852 5.756 -1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.894 2.945 -1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.848 4.247 -2.652 1.00 0.00 H new ATOM 318 N PHE A 24 -8.750 4.781 -1.030 1.00 0.00 N ATOM 319 CA PHE A 24 -10.150 5.075 -0.744 1.00 0.00 C ATOM 320 C PHE A 24 -10.773 4.084 0.231 1.00 0.00 C ATOM 321 O PHE A 24 -10.268 2.976 0.438 1.00 0.00 O ATOM 322 CB PHE A 24 -10.976 5.086 -2.029 1.00 0.00 C ATOM 323 CG PHE A 24 -10.792 6.316 -2.865 1.00 0.00 C ATOM 324 CD1 PHE A 24 -9.619 6.530 -3.570 1.00 0.00 C ATOM 325 CD2 PHE A 24 -11.805 7.255 -2.953 1.00 0.00 C ATOM 326 CE1 PHE A 24 -9.461 7.661 -4.348 1.00 0.00 C ATOM 327 CE2 PHE A 24 -11.653 8.387 -3.729 1.00 0.00 C ATOM 328 CZ PHE A 24 -10.479 8.591 -4.427 1.00 0.00 C ATOM 0 H PHE A 24 -8.601 4.227 -1.874 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.162 6.061 -0.280 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -10.713 4.212 -2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -12.031 4.990 -1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.820 5.806 -3.511 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -12.725 7.101 -2.409 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.542 7.818 -4.894 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.451 9.112 -3.790 1.00 0.00 H new ATOM 0 HZ PHE A 24 -10.357 9.476 -5.034 1.00 0.00 H new ATOM 338 N GLY A 25 -11.901 4.506 0.791 1.00 0.00 N ATOM 339 CA GLY A 25 -12.662 3.696 1.717 1.00 0.00 C ATOM 340 C GLY A 25 -11.899 3.304 2.963 1.00 0.00 C ATOM 341 O GLY A 25 -12.154 3.830 4.050 1.00 0.00 O ATOM 0 H GLY A 25 -12.309 5.423 0.611 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -13.559 4.242 2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.992 2.792 1.206 1.00 0.00 H new ATOM 345 N PHE A 26 -10.978 2.371 2.809 1.00 0.00 N ATOM 346 CA PHE A 26 -10.181 1.881 3.923 1.00 0.00 C ATOM 347 C PHE A 26 -9.037 1.021 3.412 1.00 0.00 C ATOM 348 O PHE A 26 -8.535 0.142 4.114 1.00 0.00 O ATOM 349 CB PHE A 26 -11.068 1.065 4.869 1.00 0.00 C ATOM 350 CG PHE A 26 -11.964 0.088 4.152 1.00 0.00 C ATOM 351 CD1 PHE A 26 -11.437 -0.872 3.297 1.00 0.00 C ATOM 352 CD2 PHE A 26 -13.337 0.141 4.323 1.00 0.00 C ATOM 353 CE1 PHE A 26 -12.265 -1.758 2.634 1.00 0.00 C ATOM 354 CE2 PHE A 26 -14.167 -0.744 3.663 1.00 0.00 C ATOM 355 CZ PHE A 26 -13.630 -1.693 2.817 1.00 0.00 C ATOM 0 H PHE A 26 -10.760 1.932 1.914 1.00 0.00 H new ATOM 0 HA PHE A 26 -9.764 2.731 4.464 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -10.435 0.520 5.570 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -11.682 1.746 5.458 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -10.369 -0.926 3.149 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -13.764 0.884 4.981 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -11.843 -2.501 1.973 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -15.236 -0.693 3.809 1.00 0.00 H new ATOM 0 HZ PHE A 26 -14.278 -2.384 2.299 1.00 0.00 H new ATOM 365 N ARG A 27 -8.629 1.279 2.183 1.00 0.00 N ATOM 366 CA ARG A 27 -7.548 0.529 1.572 1.00 0.00 C ATOM 367 C ARG A 27 -6.197 1.014 2.060 1.00 0.00 C ATOM 368 O ARG A 27 -5.921 2.213 2.055 1.00 0.00 O ATOM 369 CB ARG A 27 -7.598 0.659 0.061 1.00 0.00 C ATOM 370 CG ARG A 27 -8.853 0.130 -0.576 1.00 0.00 C ATOM 371 CD ARG A 27 -8.968 -1.369 -0.431 1.00 0.00 C ATOM 372 NE ARG A 27 -10.030 -1.875 -1.271 1.00 0.00 N ATOM 373 CZ ARG A 27 -10.311 -3.165 -1.428 1.00 0.00 C ATOM 374 NH1 ARG A 27 -9.609 -4.084 -0.776 1.00 0.00 N ATOM 375 NH2 ARG A 27 -11.291 -3.535 -2.240 1.00 0.00 N ATOM 0 H ARG A 27 -9.031 2.003 1.588 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.676 -0.515 1.858 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.489 1.711 -0.203 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.743 0.133 -0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.721 0.607 -0.120 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.863 0.395 -1.633 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.024 -1.841 -0.703 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.165 -1.626 0.610 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.601 -1.198 -1.776 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.852 -3.801 -0.153 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.826 -5.073 -0.898 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.829 -2.830 -2.744 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.507 -4.525 -2.361 1.00 0.00 H new ATOM 389 N SER A 28 -5.348 0.080 2.443 1.00 0.00 N ATOM 390 CA SER A 28 -4.011 0.405 2.898 1.00 0.00 C ATOM 391 C SER A 28 -3.052 0.400 1.718 1.00 0.00 C ATOM 392 O SER A 28 -2.841 -0.632 1.079 1.00 0.00 O ATOM 393 CB SER A 28 -3.559 -0.591 3.972 1.00 0.00 C ATOM 394 OG SER A 28 -2.150 -0.703 4.032 1.00 0.00 O ATOM 0 H SER A 28 -5.563 -0.917 2.448 1.00 0.00 H new ATOM 0 HA SER A 28 -4.014 1.401 3.340 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.939 -0.274 4.943 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.992 -1.570 3.764 1.00 0.00 H new ATOM 0 HG SER A 28 -1.816 -1.088 3.195 1.00 0.00 H new ATOM 400 N CYS A 29 -2.465 1.550 1.435 1.00 0.00 N ATOM 401 CA CYS A 29 -1.520 1.656 0.344 1.00 0.00 C ATOM 402 C CYS A 29 -0.233 0.981 0.770 1.00 0.00 C ATOM 403 O CYS A 29 0.392 1.396 1.745 1.00 0.00 O ATOM 404 CB CYS A 29 -1.268 3.119 -0.013 1.00 0.00 C ATOM 405 SG CYS A 29 -0.363 3.348 -1.574 1.00 0.00 S ATOM 0 H CYS A 29 -2.627 2.418 1.945 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.921 1.169 -0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.225 3.637 -0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.706 3.589 0.794 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.197 4.618 -1.797 1.00 0.00 H new ATOM 410 N CYS A 30 0.135 -0.079 0.078 1.00 0.00 N ATOM 411 CA CYS A 30 1.323 -0.833 0.426 1.00 0.00 C ATOM 412 C CYS A 30 2.490 -0.526 -0.505 1.00 0.00 C ATOM 413 O CYS A 30 2.303 -0.253 -1.693 1.00 0.00 O ATOM 414 CB CYS A 30 0.997 -2.321 0.411 1.00 0.00 C ATOM 415 SG CYS A 30 0.794 -3.036 -1.257 1.00 0.00 S ATOM 0 H CYS A 30 -0.373 -0.438 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 30 1.635 -0.536 1.427 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.791 -2.859 0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.080 -2.485 0.977 1.00 0.00 H new ATOM 420 N LYS A 31 3.692 -0.577 0.054 1.00 0.00 N ATOM 421 CA LYS A 31 4.919 -0.320 -0.680 1.00 0.00 C ATOM 422 C LYS A 31 6.006 -1.263 -0.180 1.00 0.00 C ATOM 423 O LYS A 31 6.064 -1.580 1.011 1.00 0.00 O ATOM 424 CB LYS A 31 5.347 1.143 -0.514 1.00 0.00 C ATOM 425 CG LYS A 31 4.437 2.128 -1.232 1.00 0.00 C ATOM 426 CD LYS A 31 4.521 1.956 -2.741 1.00 0.00 C ATOM 427 CE LYS A 31 3.767 3.051 -3.479 1.00 0.00 C ATOM 428 NZ LYS A 31 4.461 4.366 -3.398 1.00 0.00 N ATOM 0 H LYS A 31 3.841 -0.800 1.038 1.00 0.00 H new ATOM 0 HA LYS A 31 4.752 -0.498 -1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.369 1.388 0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.364 1.260 -0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.408 1.982 -0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.716 3.147 -0.963 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.566 1.964 -3.050 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.114 0.984 -3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.650 2.768 -4.525 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.765 3.145 -3.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.997 5.043 -4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.415 4.723 -2.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.456 4.251 -3.679 1.00 0.00 H new ATOM 442 N TRP A 32 6.832 -1.744 -1.096 1.00 0.00 N ATOM 443 CA TRP A 32 7.890 -2.685 -0.755 1.00 0.00 C ATOM 444 C TRP A 32 8.745 -2.173 0.402 1.00 0.00 C ATOM 445 O TRP A 32 9.232 -1.043 0.373 1.00 0.00 O ATOM 446 CB TRP A 32 8.763 -2.972 -1.978 1.00 0.00 C ATOM 447 CG TRP A 32 7.999 -3.578 -3.116 1.00 0.00 C ATOM 448 CD1 TRP A 32 7.195 -2.925 -4.006 1.00 0.00 C ATOM 449 CD2 TRP A 32 7.944 -4.966 -3.467 1.00 0.00 C ATOM 450 NE1 TRP A 32 6.663 -3.820 -4.901 1.00 0.00 N ATOM 451 CE2 TRP A 32 7.102 -5.078 -4.590 1.00 0.00 C ATOM 452 CE3 TRP A 32 8.530 -6.122 -2.946 1.00 0.00 C ATOM 453 CZ2 TRP A 32 6.833 -6.302 -5.199 1.00 0.00 C ATOM 454 CZ3 TRP A 32 8.260 -7.335 -3.550 1.00 0.00 C ATOM 455 CH2 TRP A 32 7.418 -7.417 -4.667 1.00 0.00 C ATOM 0 H TRP A 32 6.790 -1.498 -2.085 1.00 0.00 H new ATOM 0 HA TRP A 32 7.418 -3.613 -0.432 1.00 0.00 H new ATOM 0 HB2 TRP A 32 9.226 -2.044 -2.312 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.570 -3.645 -1.691 1.00 0.00 H new ATOM 0 HD1 TRP A 32 7.006 -1.862 -4.006 1.00 0.00 H new ATOM 0 HE1 TRP A 32 6.040 -3.585 -5.674 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.182 -6.069 -2.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.185 -6.367 -6.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 8.706 -8.236 -3.154 1.00 0.00 H new ATOM 0 HH2 TRP A 32 7.227 -8.380 -5.117 1.00 0.00 H new ATOM 466 N PRO A 33 8.941 -3.012 1.435 1.00 0.00 N ATOM 467 CA PRO A 33 9.740 -2.652 2.608 1.00 0.00 C ATOM 468 C PRO A 33 11.082 -2.056 2.214 1.00 0.00 C ATOM 469 O PRO A 33 11.564 -1.107 2.831 1.00 0.00 O ATOM 470 CB PRO A 33 9.942 -3.988 3.326 1.00 0.00 C ATOM 471 CG PRO A 33 8.777 -4.822 2.922 1.00 0.00 C ATOM 472 CD PRO A 33 8.397 -4.380 1.535 1.00 0.00 C ATOM 0 HA PRO A 33 9.252 -1.896 3.223 1.00 0.00 H new ATOM 0 HB2 PRO A 33 10.882 -4.455 3.033 1.00 0.00 H new ATOM 0 HB3 PRO A 33 9.976 -3.854 4.407 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.035 -5.881 2.935 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.945 -4.688 3.614 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.824 -5.036 0.776 1.00 0.00 H new ATOM 0 HD3 PRO A 33 7.316 -4.391 1.395 1.00 0.00 H new ATOM 480 N TRP A 34 11.678 -2.625 1.179 1.00 0.00 N ATOM 481 CA TRP A 34 12.963 -2.162 0.688 1.00 0.00 C ATOM 482 C TRP A 34 12.913 -0.668 0.400 1.00 0.00 C ATOM 483 O TRP A 34 13.885 0.053 0.634 1.00 0.00 O ATOM 484 CB TRP A 34 13.371 -2.922 -0.577 1.00 0.00 C ATOM 485 CG TRP A 34 13.617 -4.379 -0.363 1.00 0.00 C ATOM 486 CD1 TRP A 34 14.831 -4.967 -0.297 1.00 0.00 C ATOM 487 CD2 TRP A 34 12.649 -5.432 -0.226 1.00 0.00 C ATOM 488 NE1 TRP A 34 14.701 -6.316 -0.094 1.00 0.00 N ATOM 489 CE2 TRP A 34 13.370 -6.630 -0.052 1.00 0.00 C ATOM 490 CE3 TRP A 34 11.251 -5.487 -0.222 1.00 0.00 C ATOM 491 CZ2 TRP A 34 12.745 -7.860 0.123 1.00 0.00 C ATOM 492 CZ3 TRP A 34 10.633 -6.713 -0.050 1.00 0.00 C ATOM 493 CH2 TRP A 34 11.379 -7.883 0.122 1.00 0.00 C ATOM 0 H TRP A 34 11.289 -3.413 0.661 1.00 0.00 H new ATOM 0 HA TRP A 34 13.707 -2.352 1.461 1.00 0.00 H new ATOM 0 HB2 TRP A 34 12.589 -2.803 -1.327 1.00 0.00 H new ATOM 0 HB3 TRP A 34 14.275 -2.468 -0.984 1.00 0.00 H new ATOM 0 HD1 TRP A 34 15.773 -4.447 -0.391 1.00 0.00 H new ATOM 0 HE1 TRP A 34 15.470 -6.978 0.009 1.00 0.00 H new ATOM 0 HE3 TRP A 34 10.665 -4.589 -0.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 13.319 -8.765 0.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.554 -6.767 -0.049 1.00 0.00 H new ATOM 0 HH2 TRP A 34 10.865 -8.823 0.257 1.00 0.00 H new