USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 190 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 22 GLN :FLIP amide:sc= 0.231 F(o=-0.56,f=0.38) USER MOD Set 1.2: A 25 CYS SG : rot 122:sc= 0.151 USER MOD Set 2.1: A 13 CYS SG : rot 110:sc= -1.01 USER MOD Set 2.2: A 16 CYS SG : rot -59:sc= -1.43 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -1.52 X(o=-9.1,f=-9.2) USER MOD Set 2.4: A 33 HIS : no HE2:sc= -5.17! C(o=-9.1!,f=-9.2!) USER MOD Single : A 14 ASN : amide:sc= -0.204 K(o=-0.2,f=-0.82) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.510 -8.096 -0.479 1.00 0.00 N ATOM 111 CA PRO A 10 -9.019 -7.010 0.373 1.00 0.00 C ATOM 112 C PRO A 10 -7.717 -6.409 -0.147 1.00 0.00 C ATOM 113 O PRO A 10 -7.037 -7.005 -0.983 1.00 0.00 O ATOM 114 CB PRO A 10 -8.791 -7.693 1.723 1.00 0.00 C ATOM 115 CG PRO A 10 -8.557 -9.126 1.388 1.00 0.00 C ATOM 116 CD PRO A 10 -9.401 -9.411 0.177 1.00 0.00 C ATOM 0 HA PRO A 10 -9.720 -6.176 0.415 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.936 -7.264 2.244 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.655 -7.575 2.377 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.503 -9.311 1.181 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.837 -9.772 2.220 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.932 -10.148 -0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.379 -9.805 0.452 1.00 0.00 H new ATOM 124 N LEU A 11 -7.375 -5.227 0.353 1.00 0.00 N ATOM 125 CA LEU A 11 -6.154 -4.545 -0.061 1.00 0.00 C ATOM 126 C LEU A 11 -5.038 -4.764 0.955 1.00 0.00 C ATOM 127 O LEU A 11 -5.031 -4.156 2.026 1.00 0.00 O ATOM 128 CB LEU A 11 -6.415 -3.048 -0.234 1.00 0.00 C ATOM 129 CG LEU A 11 -7.588 -2.672 -1.141 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.789 -1.165 -1.156 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.360 -3.196 -2.552 1.00 0.00 C ATOM 0 H LEU A 11 -7.926 -4.721 1.046 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.839 -4.965 -1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.589 -2.614 0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.512 -2.585 -0.631 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.492 -3.134 -0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.628 -0.916 -1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.998 -0.816 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.886 -0.681 -1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.204 -2.919 -3.184 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.446 -2.763 -2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.266 -4.282 -2.526 1.00 0.00 H new ATOM 143 N VAL A 12 -4.093 -5.634 0.611 1.00 0.00 N ATOM 144 CA VAL A 12 -2.969 -5.930 1.492 1.00 0.00 C ATOM 145 C VAL A 12 -1.641 -5.613 0.814 1.00 0.00 C ATOM 146 O VAL A 12 -1.486 -5.806 -0.392 1.00 0.00 O ATOM 147 CB VAL A 12 -2.972 -7.408 1.927 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.434 -8.300 0.785 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.591 -7.822 2.413 1.00 0.00 C ATOM 0 H VAL A 12 -4.084 -6.146 -0.271 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.082 -5.299 2.374 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.673 -7.525 2.753 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.430 -9.340 1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.444 -8.017 0.488 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.760 -8.183 -0.064 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.611 -8.869 2.716 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.868 -7.691 1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.304 -7.203 3.263 1.00 0.00 H new ATOM 159 N CYS A 13 -0.685 -5.127 1.597 1.00 0.00 N ATOM 160 CA CYS A 13 0.632 -4.783 1.073 1.00 0.00 C ATOM 161 C CYS A 13 1.434 -6.040 0.749 1.00 0.00 C ATOM 162 O CYS A 13 1.727 -6.845 1.631 1.00 0.00 O ATOM 163 CB CYS A 13 1.396 -3.923 2.082 1.00 0.00 C ATOM 164 SG CYS A 13 3.075 -3.464 1.546 1.00 0.00 S ATOM 0 H CYS A 13 -0.797 -4.962 2.597 1.00 0.00 H new ATOM 0 HA CYS A 13 0.493 -4.215 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.826 -3.014 2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.462 -4.463 3.027 1.00 0.00 H new ATOM 0 HG CYS A 13 3.113 -2.192 1.280 1.00 0.00 H new ATOM 169 N ASN A 14 1.785 -6.199 -0.523 1.00 0.00 N ATOM 170 CA ASN A 14 2.553 -7.358 -0.964 1.00 0.00 C ATOM 171 C ASN A 14 3.993 -7.277 -0.468 1.00 0.00 C ATOM 172 O ASN A 14 4.745 -8.247 -0.555 1.00 0.00 O ATOM 173 CB ASN A 14 2.532 -7.458 -2.491 1.00 0.00 C ATOM 174 CG ASN A 14 3.055 -8.791 -2.990 1.00 0.00 C ATOM 175 OD1 ASN A 14 4.264 -9.007 -3.066 1.00 0.00 O ATOM 176 ND2 ASN A 14 2.142 -9.693 -3.333 1.00 0.00 N ATOM 0 H ASN A 14 1.550 -5.541 -1.266 1.00 0.00 H new ATOM 0 HA ASN A 14 2.092 -8.251 -0.542 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.512 -7.314 -2.848 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.134 -6.653 -2.913 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.433 -10.608 -3.676 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.150 -9.470 -3.253 1.00 0.00 H new ATOM 183 N GLU A 15 4.370 -6.113 0.051 1.00 0.00 N ATOM 184 CA GLU A 15 5.721 -5.905 0.561 1.00 0.00 C ATOM 185 C GLU A 15 5.865 -6.478 1.967 1.00 0.00 C ATOM 186 O GLU A 15 6.841 -7.166 2.273 1.00 0.00 O ATOM 187 CB GLU A 15 6.064 -4.414 0.567 1.00 0.00 C ATOM 188 CG GLU A 15 5.569 -3.670 -0.661 1.00 0.00 C ATOM 189 CD GLU A 15 6.586 -3.659 -1.786 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.792 -3.520 -1.494 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.174 -3.789 -2.958 1.00 0.00 O ATOM 0 H GLU A 15 3.760 -5.300 0.130 1.00 0.00 H new ATOM 0 HA GLU A 15 6.415 -6.427 -0.098 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.634 -3.955 1.457 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.145 -4.299 0.639 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.647 -4.132 -1.014 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.326 -2.644 -0.386 1.00 0.00 H new ATOM 198 N CYS A 16 4.889 -6.190 2.821 1.00 0.00 N ATOM 199 CA CYS A 16 4.906 -6.674 4.196 1.00 0.00 C ATOM 200 C CYS A 16 3.752 -7.641 4.446 1.00 0.00 C ATOM 201 O CYS A 16 3.902 -8.633 5.158 1.00 0.00 O ATOM 202 CB CYS A 16 4.823 -5.500 5.173 1.00 0.00 C ATOM 203 SG CYS A 16 3.273 -4.549 5.064 1.00 0.00 S ATOM 0 H CYS A 16 4.075 -5.623 2.584 1.00 0.00 H new ATOM 0 HA CYS A 16 5.844 -7.206 4.357 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.934 -5.879 6.189 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.662 -4.829 4.990 1.00 0.00 H new ATOM 0 HG CYS A 16 3.134 -4.082 3.859 1.00 0.00 H new ATOM 208 N GLY A 17 2.599 -7.344 3.854 1.00 0.00 N ATOM 209 CA GLY A 17 1.436 -8.196 4.025 1.00 0.00 C ATOM 210 C GLY A 17 0.436 -7.622 5.009 1.00 0.00 C ATOM 211 O GLY A 17 -0.128 -8.348 5.827 1.00 0.00 O ATOM 0 H GLY A 17 2.449 -6.529 3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.950 -8.340 3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.757 -9.179 4.370 1.00 0.00 H new ATOM 215 N LYS A 18 0.217 -6.314 4.932 1.00 0.00 N ATOM 216 CA LYS A 18 -0.721 -5.641 5.822 1.00 0.00 C ATOM 217 C LYS A 18 -2.013 -5.293 5.089 1.00 0.00 C ATOM 218 O LYS A 18 -2.006 -4.523 4.128 1.00 0.00 O ATOM 219 CB LYS A 18 -0.090 -4.371 6.396 1.00 0.00 C ATOM 220 CG LYS A 18 -0.675 -3.952 7.734 1.00 0.00 C ATOM 221 CD LYS A 18 -0.025 -2.680 8.253 1.00 0.00 C ATOM 222 CE LYS A 18 -0.198 -2.540 9.758 1.00 0.00 C ATOM 223 NZ LYS A 18 -1.619 -2.306 10.133 1.00 0.00 N ATOM 0 H LYS A 18 0.677 -5.698 4.261 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.960 -6.322 6.639 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.982 -4.528 6.511 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.218 -3.557 5.682 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.749 -3.797 7.630 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.538 -4.754 8.459 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.037 -2.686 8.007 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.463 -1.816 7.753 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.164 -3.443 10.251 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.414 -1.713 10.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.695 -2.216 11.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.957 -1.431 9.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.199 -3.107 9.812 1.00 0.00 H new ATOM 237 N THR A 19 -3.122 -5.863 5.550 1.00 0.00 N ATOM 238 CA THR A 19 -4.421 -5.613 4.939 1.00 0.00 C ATOM 239 C THR A 19 -4.929 -4.216 5.279 1.00 0.00 C ATOM 240 O THR A 19 -4.471 -3.595 6.238 1.00 0.00 O ATOM 241 CB THR A 19 -5.465 -6.651 5.393 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.630 -6.590 6.814 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.045 -8.055 4.986 1.00 0.00 C ATOM 0 H THR A 19 -3.146 -6.501 6.345 1.00 0.00 H new ATOM 0 HA THR A 19 -4.284 -5.694 3.861 1.00 0.00 H new ATOM 0 HB THR A 19 -6.412 -6.417 4.907 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.296 -7.251 7.095 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.798 -8.770 5.317 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.949 -8.106 3.901 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.087 -8.296 5.447 1.00 0.00 H new ATOM 251 N PHE A 20 -5.877 -3.728 4.487 1.00 0.00 N ATOM 252 CA PHE A 20 -6.447 -2.403 4.704 1.00 0.00 C ATOM 253 C PHE A 20 -7.906 -2.359 4.258 1.00 0.00 C ATOM 254 O PHE A 20 -8.383 -3.260 3.569 1.00 0.00 O ATOM 255 CB PHE A 20 -5.639 -1.347 3.947 1.00 0.00 C ATOM 256 CG PHE A 20 -4.193 -1.296 4.350 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.794 -0.569 5.460 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.232 -1.977 3.620 1.00 0.00 C ATOM 259 CE1 PHE A 20 -2.464 -0.520 5.832 1.00 0.00 C ATOM 260 CE2 PHE A 20 -1.901 -1.933 3.987 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.516 -1.204 5.096 1.00 0.00 C ATOM 0 H PHE A 20 -6.267 -4.230 3.689 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.405 -2.187 5.772 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.703 -1.550 2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.089 -0.368 4.114 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.531 -0.034 6.041 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.527 -2.549 2.753 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.166 0.053 6.698 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.162 -2.468 3.408 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.476 -1.169 5.387 1.00 0.00 H new ATOM 271 N ARG A 21 -8.609 -1.304 4.658 1.00 0.00 N ATOM 272 CA ARG A 21 -10.013 -1.143 4.302 1.00 0.00 C ATOM 273 C ARG A 21 -10.185 -0.051 3.250 1.00 0.00 C ATOM 274 O ARG A 21 -11.013 -0.171 2.347 1.00 0.00 O ATOM 275 CB ARG A 21 -10.840 -0.805 5.544 1.00 0.00 C ATOM 276 CG ARG A 21 -12.299 -1.218 5.435 1.00 0.00 C ATOM 277 CD ARG A 21 -13.129 -0.154 4.734 1.00 0.00 C ATOM 278 NE ARG A 21 -13.098 1.121 5.446 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.905 1.416 6.459 1.00 0.00 C ATOM 280 NH1 ARG A 21 -14.801 0.533 6.878 1.00 0.00 N ATOM 281 NH2 ARG A 21 -13.817 2.598 7.057 1.00 0.00 N ATOM 0 H ARG A 21 -8.229 -0.549 5.228 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.367 -2.085 3.884 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.396 -1.295 6.410 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.788 0.269 5.724 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.372 -2.157 4.887 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.703 -1.398 6.431 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.755 -0.012 3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -14.160 -0.497 4.648 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.420 1.823 5.149 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.872 -0.377 6.422 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.419 0.763 7.656 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.129 3.281 6.739 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.437 2.823 7.835 1.00 0.00 H new ATOM 295 N GLN A 22 -9.399 1.013 3.375 1.00 0.00 N ATOM 296 CA GLN A 22 -9.466 2.127 2.436 1.00 0.00 C ATOM 297 C GLN A 22 -8.308 2.073 1.445 1.00 0.00 C ATOM 298 O GLN A 22 -7.167 1.810 1.823 1.00 0.00 O ATOM 299 CB GLN A 22 -9.448 3.458 3.189 1.00 0.00 C ATOM 300 CG GLN A 22 -10.555 3.588 4.222 1.00 0.00 C ATOM 301 CD GLN A 22 -10.229 4.600 5.303 1.00 0.00 C ATOM 302 OE1 GLN A 22 -9.606 4.136 6.380 1.00 0.00 O flip ATOM 303 NE2 GLN A 22 -10.534 5.786 5.172 1.00 0.00 N flip ATOM 0 H GLN A 22 -8.708 1.128 4.117 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.400 2.046 1.880 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.484 3.572 3.685 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.535 4.273 2.471 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.479 3.880 3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.734 2.616 4.682 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.012 6.099 4.327 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.308 6.455 5.908 1.00 0.00 H new ATOM 312 N SER A 23 -8.610 2.325 0.176 1.00 0.00 N ATOM 313 CA SER A 23 -7.595 2.301 -0.871 1.00 0.00 C ATOM 314 C SER A 23 -6.404 3.177 -0.492 1.00 0.00 C ATOM 315 O SER A 23 -5.255 2.836 -0.773 1.00 0.00 O ATOM 316 CB SER A 23 -8.189 2.776 -2.198 1.00 0.00 C ATOM 317 OG SER A 23 -8.545 4.146 -2.137 1.00 0.00 O ATOM 0 H SER A 23 -9.549 2.548 -0.153 1.00 0.00 H new ATOM 0 HA SER A 23 -7.248 1.274 -0.983 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.467 2.620 -3.000 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.068 2.179 -2.441 1.00 0.00 H new ATOM 0 HG SER A 23 -8.921 4.425 -2.998 1.00 0.00 H new ATOM 323 N SER A 24 -6.688 4.307 0.147 1.00 0.00 N ATOM 324 CA SER A 24 -5.642 5.234 0.562 1.00 0.00 C ATOM 325 C SER A 24 -4.773 4.619 1.655 1.00 0.00 C ATOM 326 O SER A 24 -3.547 4.730 1.625 1.00 0.00 O ATOM 327 CB SER A 24 -6.258 6.542 1.060 1.00 0.00 C ATOM 328 OG SER A 24 -7.156 7.079 0.104 1.00 0.00 O ATOM 0 H SER A 24 -7.634 4.603 0.389 1.00 0.00 H new ATOM 0 HA SER A 24 -5.013 5.444 -0.303 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.784 6.366 1.999 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.468 7.264 1.267 1.00 0.00 H new ATOM 0 HG SER A 24 -7.538 7.914 0.447 1.00 0.00 H new ATOM 334 N CYS A 25 -5.418 3.972 2.620 1.00 0.00 N ATOM 335 CA CYS A 25 -4.705 3.340 3.725 1.00 0.00 C ATOM 336 C CYS A 25 -3.533 2.510 3.212 1.00 0.00 C ATOM 337 O CYS A 25 -2.393 2.692 3.643 1.00 0.00 O ATOM 338 CB CYS A 25 -5.656 2.456 4.533 1.00 0.00 C ATOM 339 SG CYS A 25 -6.551 3.334 5.836 1.00 0.00 S ATOM 0 H CYS A 25 -6.432 3.871 2.660 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.315 4.127 4.370 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.378 2.001 3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.086 1.643 4.983 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.831 3.213 5.641 1.00 0.00 H new ATOM 345 N LEU A 26 -3.820 1.598 2.290 1.00 0.00 N ATOM 346 CA LEU A 26 -2.789 0.737 1.718 1.00 0.00 C ATOM 347 C LEU A 26 -1.786 1.553 0.909 1.00 0.00 C ATOM 348 O LEU A 26 -0.592 1.563 1.211 1.00 0.00 O ATOM 349 CB LEU A 26 -3.426 -0.334 0.831 1.00 0.00 C ATOM 350 CG LEU A 26 -2.472 -1.097 -0.089 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.634 -2.083 0.710 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.249 -1.817 -1.182 1.00 0.00 C ATOM 0 H LEU A 26 -4.757 1.435 1.922 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.258 0.253 2.538 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.934 -1.054 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.191 0.140 0.216 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.800 -0.380 -0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.961 -2.617 0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.050 -1.544 1.456 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.289 -2.797 1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.555 -2.355 -1.828 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.945 -2.523 -0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.805 -1.089 -1.773 1.00 0.00 H new ATOM 364 N SER A 27 -2.279 2.238 -0.118 1.00 0.00 N ATOM 365 CA SER A 27 -1.425 3.056 -0.971 1.00 0.00 C ATOM 366 C SER A 27 -0.534 3.968 -0.134 1.00 0.00 C ATOM 367 O SER A 27 0.691 3.846 -0.151 1.00 0.00 O ATOM 368 CB SER A 27 -2.276 3.894 -1.927 1.00 0.00 C ATOM 369 OG SER A 27 -2.731 3.115 -3.020 1.00 0.00 O ATOM 0 H SER A 27 -3.265 2.243 -0.379 1.00 0.00 H new ATOM 0 HA SER A 27 -0.788 2.389 -1.552 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.130 4.308 -1.391 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.692 4.737 -2.295 1.00 0.00 H new ATOM 0 HG SER A 27 -3.274 3.673 -3.616 1.00 0.00 H new ATOM 375 N LYS A 28 -1.158 4.883 0.600 1.00 0.00 N ATOM 376 CA LYS A 28 -0.424 5.817 1.446 1.00 0.00 C ATOM 377 C LYS A 28 0.575 5.079 2.332 1.00 0.00 C ATOM 378 O LYS A 28 1.489 5.685 2.892 1.00 0.00 O ATOM 379 CB LYS A 28 -1.394 6.621 2.314 1.00 0.00 C ATOM 380 CG LYS A 28 -2.161 7.684 1.546 1.00 0.00 C ATOM 381 CD LYS A 28 -1.290 8.892 1.247 1.00 0.00 C ATOM 382 CE LYS A 28 -2.071 9.977 0.522 1.00 0.00 C ATOM 383 NZ LYS A 28 -1.172 10.992 -0.093 1.00 0.00 N ATOM 0 H LYS A 28 -2.171 4.998 0.626 1.00 0.00 H new ATOM 0 HA LYS A 28 0.126 6.500 0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.104 5.937 2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.837 7.098 3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.533 7.262 0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.031 7.996 2.124 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.889 9.292 2.178 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.439 8.586 0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.689 9.523 -0.252 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.747 10.468 1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.743 11.714 -0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.600 11.444 0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.544 10.529 -0.781 1.00 0.00 H new ATOM 397 N HIS A 29 0.395 3.767 2.453 1.00 0.00 N ATOM 398 CA HIS A 29 1.282 2.946 3.270 1.00 0.00 C ATOM 399 C HIS A 29 2.372 2.308 2.413 1.00 0.00 C ATOM 400 O HIS A 29 3.511 2.158 2.854 1.00 0.00 O ATOM 401 CB HIS A 29 0.485 1.861 3.994 1.00 0.00 C ATOM 402 CG HIS A 29 1.274 0.617 4.264 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.765 0.293 5.511 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.656 -0.385 3.438 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.416 -0.855 5.441 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.364 -1.287 4.194 1.00 0.00 N ATOM 0 H HIS A 29 -0.356 3.250 1.996 1.00 0.00 H new ATOM 0 HA HIS A 29 1.756 3.591 4.010 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.118 2.261 4.939 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.389 1.604 3.396 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.444 -0.461 2.382 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.907 -1.355 6.263 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.782 -2.151 3.848 1.00 0.00 H new ATOM 414 N GLN A 30 2.013 1.933 1.190 1.00 0.00 N ATOM 415 CA GLN A 30 2.960 1.310 0.273 1.00 0.00 C ATOM 416 C GLN A 30 4.167 2.213 0.040 1.00 0.00 C ATOM 417 O GLN A 30 5.272 1.734 -0.216 1.00 0.00 O ATOM 418 CB GLN A 30 2.280 0.993 -1.059 1.00 0.00 C ATOM 419 CG GLN A 30 1.214 -0.086 -0.957 1.00 0.00 C ATOM 420 CD GLN A 30 1.039 -0.859 -2.250 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.866 -0.272 -3.318 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.083 -2.183 -2.159 1.00 0.00 N ATOM 0 H GLN A 30 1.073 2.050 0.811 1.00 0.00 H new ATOM 0 HA GLN A 30 3.307 0.381 0.725 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.827 1.903 -1.452 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.037 0.678 -1.778 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.479 -0.778 -0.158 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.264 0.372 -0.681 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.229 -2.627 -1.252 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.971 -2.756 -2.996 1.00 0.00 H new ATOM 431 N ARG A 31 3.947 3.520 0.129 1.00 0.00 N ATOM 432 CA ARG A 31 5.016 4.490 -0.074 1.00 0.00 C ATOM 433 C ARG A 31 6.162 4.250 0.904 1.00 0.00 C ATOM 434 O ARG A 31 7.290 4.687 0.674 1.00 0.00 O ATOM 435 CB ARG A 31 4.481 5.914 0.091 1.00 0.00 C ATOM 436 CG ARG A 31 3.642 6.107 1.344 1.00 0.00 C ATOM 437 CD ARG A 31 3.735 7.534 1.861 1.00 0.00 C ATOM 438 NE ARG A 31 3.567 7.603 3.310 1.00 0.00 N ATOM 439 CZ ARG A 31 4.045 8.589 4.060 1.00 0.00 C ATOM 440 NH1 ARG A 31 4.717 9.586 3.500 1.00 0.00 N ATOM 441 NH2 ARG A 31 3.851 8.581 5.372 1.00 0.00 N ATOM 0 H ARG A 31 3.038 3.932 0.340 1.00 0.00 H new ATOM 0 HA ARG A 31 5.395 4.367 -1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.321 6.608 0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.880 6.171 -0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.602 5.864 1.128 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.977 5.416 2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.702 7.956 1.588 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.972 8.145 1.378 1.00 0.00 H new ATOM 0 HE ARG A 31 3.054 6.852 3.772 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.868 9.596 2.491 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.083 10.342 4.078 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.334 7.817 5.806 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.219 9.339 5.947 1.00 0.00 H new ATOM 455 N ILE A 32 5.864 3.552 1.995 1.00 0.00 N ATOM 456 CA ILE A 32 6.869 3.253 3.008 1.00 0.00 C ATOM 457 C ILE A 32 7.920 2.287 2.471 1.00 0.00 C ATOM 458 O ILE A 32 9.094 2.365 2.835 1.00 0.00 O ATOM 459 CB ILE A 32 6.232 2.649 4.273 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.959 1.158 4.071 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.947 3.386 4.622 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.380 0.478 5.292 1.00 0.00 C ATOM 0 H ILE A 32 4.935 3.183 2.200 1.00 0.00 H new ATOM 0 HA ILE A 32 7.346 4.198 3.268 1.00 0.00 H new ATOM 0 HB ILE A 32 6.930 2.762 5.103 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.271 1.033 3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.889 0.661 3.795 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.508 2.948 5.518 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.169 4.438 4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.243 3.301 3.794 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.212 -0.577 5.076 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.077 0.571 6.125 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.433 0.949 5.556 1.00 0.00 H new ATOM 474 N HIS A 33 7.491 1.378 1.602 1.00 0.00 N ATOM 475 CA HIS A 33 8.396 0.397 1.012 1.00 0.00 C ATOM 476 C HIS A 33 8.944 0.897 -0.321 1.00 0.00 C ATOM 477 O HIS A 33 10.156 0.942 -0.527 1.00 0.00 O ATOM 478 CB HIS A 33 7.676 -0.937 0.814 1.00 0.00 C ATOM 479 CG HIS A 33 6.988 -1.436 2.047 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.668 -1.904 3.151 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.672 -1.536 2.347 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.800 -2.272 4.077 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.582 -2.059 3.614 1.00 0.00 N ATOM 0 H HIS A 33 6.523 1.300 1.290 1.00 0.00 H new ATOM 0 HA HIS A 33 9.232 0.251 1.696 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.941 -0.829 0.017 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.397 -1.684 0.483 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.683 -1.958 3.239 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.846 -1.257 1.709 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.045 -2.678 5.047 1.00 0.00 H new