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 13 CYS SG : rot 110:sc= -1.18 USER MOD Set 1.2: A 16 CYS SG : rot -65:sc= -1.59 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.03 X(o=-9.8,f=-10) USER MOD Set 1.4: A 30 GLN : amide:sc= 0 X(o=-9.8,f=-10) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -3.99! C(o=-9.8!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0142) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.065 USER MOD Single : A 24 SER OG : rot 180:sc=-0.00467 USER MOD Single : A 25 CYS SG : 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 ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.687 -7.955 -0.592 1.00 0.00 N ATOM 111 CA PRO A 10 -9.174 -6.923 0.313 1.00 0.00 C ATOM 112 C PRO A 10 -7.894 -6.278 -0.208 1.00 0.00 C ATOM 113 O PRO A 10 -7.288 -6.762 -1.166 1.00 0.00 O ATOM 114 CB PRO A 10 -8.897 -7.692 1.607 1.00 0.00 C ATOM 115 CG PRO A 10 -8.665 -9.097 1.171 1.00 0.00 C ATOM 116 CD PRO A 10 -9.547 -9.309 -0.029 1.00 0.00 C ATOM 0 HA PRO A 10 -9.878 -6.100 0.433 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.028 -7.290 2.128 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.740 -7.625 2.295 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.617 -9.259 0.919 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.914 -9.799 1.967 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.095 -9.997 -0.744 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.513 -9.730 0.251 1.00 0.00 H new ATOM 124 N LEU A 11 -7.486 -5.185 0.427 1.00 0.00 N ATOM 125 CA LEU A 11 -6.276 -4.475 0.027 1.00 0.00 C ATOM 126 C LEU A 11 -5.149 -4.714 1.026 1.00 0.00 C ATOM 127 O LEU A 11 -5.126 -4.124 2.106 1.00 0.00 O ATOM 128 CB LEU A 11 -6.558 -2.976 -0.091 1.00 0.00 C ATOM 129 CG LEU A 11 -7.830 -2.589 -0.846 1.00 0.00 C ATOM 130 CD1 LEU A 11 -8.041 -1.084 -0.801 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.765 -3.077 -2.286 1.00 0.00 C ATOM 0 H LEU A 11 -7.975 -4.771 1.221 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.963 -4.858 -0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.614 -2.557 0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.709 -2.505 -0.585 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.679 -3.069 -0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.951 -0.828 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.133 -0.760 0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.190 -0.583 -1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.679 -2.793 -2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.907 -2.626 -2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.663 -4.162 -2.298 1.00 0.00 H new ATOM 143 N VAL A 12 -4.213 -5.584 0.657 1.00 0.00 N ATOM 144 CA VAL A 12 -3.080 -5.899 1.519 1.00 0.00 C ATOM 145 C VAL A 12 -1.761 -5.536 0.847 1.00 0.00 C ATOM 146 O VAL A 12 -1.622 -5.640 -0.372 1.00 0.00 O ATOM 147 CB VAL A 12 -3.059 -7.393 1.893 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.524 -8.244 0.721 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.667 -7.809 2.345 1.00 0.00 C ATOM 0 H VAL A 12 -4.217 -6.083 -0.233 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.197 -5.306 2.426 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.748 -7.552 2.722 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.502 -9.296 1.004 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.541 -7.963 0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.862 -8.084 -0.130 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.670 -8.867 2.605 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.955 -7.636 1.538 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.377 -7.222 3.216 1.00 0.00 H new ATOM 159 N CYS A 13 -0.792 -5.109 1.651 1.00 0.00 N ATOM 160 CA CYS A 13 0.518 -4.729 1.135 1.00 0.00 C ATOM 161 C CYS A 13 1.314 -5.961 0.713 1.00 0.00 C ATOM 162 O CYS A 13 1.731 -6.759 1.551 1.00 0.00 O ATOM 163 CB CYS A 13 1.296 -3.942 2.192 1.00 0.00 C ATOM 164 SG CYS A 13 2.818 -3.161 1.565 1.00 0.00 S ATOM 0 H CYS A 13 -0.890 -5.018 2.662 1.00 0.00 H new ATOM 0 HA CYS A 13 0.368 -4.098 0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.647 -3.170 2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.555 -4.612 3.011 1.00 0.00 H new ATOM 0 HG CYS A 13 2.661 -1.871 1.528 1.00 0.00 H new ATOM 169 N ASN A 14 1.520 -6.106 -0.591 1.00 0.00 N ATOM 170 CA ASN A 14 2.266 -7.240 -1.125 1.00 0.00 C ATOM 171 C ASN A 14 3.737 -7.160 -0.727 1.00 0.00 C ATOM 172 O ASN A 14 4.519 -8.062 -1.022 1.00 0.00 O ATOM 173 CB ASN A 14 2.141 -7.288 -2.649 1.00 0.00 C ATOM 174 CG ASN A 14 0.953 -8.113 -3.107 1.00 0.00 C ATOM 175 OD1 ASN A 14 1.114 -9.218 -3.625 1.00 0.00 O ATOM 176 ND2 ASN A 14 -0.247 -7.577 -2.916 1.00 0.00 N ATOM 0 H ASN A 14 1.181 -5.453 -1.298 1.00 0.00 H new ATOM 0 HA ASN A 14 1.843 -8.152 -0.703 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.045 -6.273 -3.035 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.054 -7.705 -3.073 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.084 -8.085 -3.203 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.332 -6.658 -2.482 1.00 0.00 H new ATOM 183 N GLU A 15 4.104 -6.074 -0.055 1.00 0.00 N ATOM 184 CA GLU A 15 5.480 -5.876 0.384 1.00 0.00 C ATOM 185 C GLU A 15 5.700 -6.472 1.771 1.00 0.00 C ATOM 186 O GLU A 15 6.711 -7.128 2.025 1.00 0.00 O ATOM 187 CB GLU A 15 5.826 -4.386 0.396 1.00 0.00 C ATOM 188 CG GLU A 15 5.503 -3.675 -0.907 1.00 0.00 C ATOM 189 CD GLU A 15 6.662 -3.696 -1.886 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.336 -4.742 -1.984 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.894 -2.666 -2.553 1.00 0.00 O ATOM 0 H GLU A 15 3.468 -5.318 0.197 1.00 0.00 H new ATOM 0 HA GLU A 15 6.136 -6.388 -0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.283 -3.902 1.208 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.889 -4.270 0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.634 -4.146 -1.368 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.230 -2.641 -0.695 1.00 0.00 H new ATOM 198 N CYS A 16 4.747 -6.238 2.667 1.00 0.00 N ATOM 199 CA CYS A 16 4.835 -6.750 4.029 1.00 0.00 C ATOM 200 C CYS A 16 3.702 -7.731 4.316 1.00 0.00 C ATOM 201 O CYS A 16 3.892 -8.730 5.009 1.00 0.00 O ATOM 202 CB CYS A 16 4.791 -5.596 5.033 1.00 0.00 C ATOM 203 SG CYS A 16 3.263 -4.607 4.964 1.00 0.00 S ATOM 0 H CYS A 16 3.904 -5.697 2.474 1.00 0.00 H new ATOM 0 HA CYS A 16 5.783 -7.277 4.132 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.905 -6.000 6.039 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.643 -4.941 4.854 1.00 0.00 H new ATOM 0 HG CYS A 16 3.187 -4.005 3.814 1.00 0.00 H new ATOM 208 N GLY A 17 2.522 -7.439 3.777 1.00 0.00 N ATOM 209 CA GLY A 17 1.376 -8.304 3.986 1.00 0.00 C ATOM 210 C GLY A 17 0.402 -7.741 5.002 1.00 0.00 C ATOM 211 O GLY A 17 -0.122 -8.473 5.842 1.00 0.00 O ATOM 0 H GLY A 17 2.340 -6.618 3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.860 -8.454 3.038 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.720 -9.283 4.320 1.00 0.00 H new ATOM 215 N LYS A 18 0.160 -6.437 4.928 1.00 0.00 N ATOM 216 CA LYS A 18 -0.757 -5.775 5.849 1.00 0.00 C ATOM 217 C LYS A 18 -2.055 -5.395 5.145 1.00 0.00 C ATOM 218 O LYS A 18 -2.049 -4.631 4.179 1.00 0.00 O ATOM 219 CB LYS A 18 -0.102 -4.526 6.444 1.00 0.00 C ATOM 220 CG LYS A 18 -0.697 -4.102 7.775 1.00 0.00 C ATOM 221 CD LYS A 18 -0.131 -2.771 8.240 1.00 0.00 C ATOM 222 CE LYS A 18 -1.105 -2.040 9.152 1.00 0.00 C ATOM 223 NZ LYS A 18 -1.373 -2.802 10.402 1.00 0.00 N ATOM 0 H LYS A 18 0.586 -5.817 4.239 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.991 -6.473 6.653 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.964 -4.713 6.575 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.197 -3.704 5.735 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.780 -4.025 7.682 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.495 -4.866 8.525 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.808 -2.938 8.768 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.096 -2.148 7.375 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.700 -1.060 9.404 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.042 -1.871 8.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.959 -2.227 11.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.875 -3.683 10.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.472 -3.029 10.870 1.00 0.00 H new ATOM 237 N THR A 19 -3.168 -5.932 5.635 1.00 0.00 N ATOM 238 CA THR A 19 -4.474 -5.648 5.053 1.00 0.00 C ATOM 239 C THR A 19 -5.010 -4.304 5.532 1.00 0.00 C ATOM 240 O THR A 19 -4.765 -3.896 6.668 1.00 0.00 O ATOM 241 CB THR A 19 -5.495 -6.748 5.400 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.650 -6.841 6.821 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.051 -8.093 4.845 1.00 0.00 C ATOM 0 H THR A 19 -3.191 -6.566 6.434 1.00 0.00 H new ATOM 0 HA THR A 19 -4.337 -5.617 3.972 1.00 0.00 H new ATOM 0 HB THR A 19 -6.450 -6.483 4.947 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.302 -7.541 7.034 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.788 -8.854 5.103 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.961 -8.027 3.761 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.086 -8.363 5.273 1.00 0.00 H new ATOM 251 N PHE A 20 -5.742 -3.619 4.660 1.00 0.00 N ATOM 252 CA PHE A 20 -6.312 -2.320 4.994 1.00 0.00 C ATOM 253 C PHE A 20 -7.796 -2.270 4.640 1.00 0.00 C ATOM 254 O PHE A 20 -8.309 -3.147 3.947 1.00 0.00 O ATOM 255 CB PHE A 20 -5.563 -1.206 4.260 1.00 0.00 C ATOM 256 CG PHE A 20 -4.118 -1.095 4.653 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.175 -1.962 4.128 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.703 -0.123 5.550 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.844 -1.863 4.487 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.374 -0.018 5.913 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.443 -0.890 5.382 1.00 0.00 C ATOM 0 H PHE A 20 -5.954 -3.942 3.716 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.207 -2.171 6.069 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.627 -1.383 3.186 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.059 -0.255 4.456 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.483 -2.725 3.429 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.427 0.560 5.970 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.119 -2.545 4.069 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.063 0.745 6.611 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.404 -0.811 5.666 1.00 0.00 H new ATOM 271 N ARG A 21 -8.479 -1.236 5.123 1.00 0.00 N ATOM 272 CA ARG A 21 -9.903 -1.072 4.860 1.00 0.00 C ATOM 273 C ARG A 21 -10.133 -0.142 3.672 1.00 0.00 C ATOM 274 O ARG A 21 -10.900 -0.459 2.764 1.00 0.00 O ATOM 275 CB ARG A 21 -10.612 -0.520 6.098 1.00 0.00 C ATOM 276 CG ARG A 21 -10.577 -1.461 7.291 1.00 0.00 C ATOM 277 CD ARG A 21 -11.749 -2.430 7.270 1.00 0.00 C ATOM 278 NE ARG A 21 -13.032 -1.739 7.365 1.00 0.00 N ATOM 279 CZ ARG A 21 -14.140 -2.308 7.827 1.00 0.00 C ATOM 280 NH1 ARG A 21 -14.122 -3.569 8.234 1.00 0.00 N ATOM 281 NH2 ARG A 21 -15.269 -1.613 7.883 1.00 0.00 N ATOM 0 H ARG A 21 -8.069 -0.500 5.698 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.317 -2.051 4.619 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.150 0.426 6.379 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.650 -0.305 5.846 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.641 -2.020 7.288 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.599 -0.881 8.214 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.719 -3.015 6.351 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.653 -3.133 8.098 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.080 -0.767 7.060 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.256 -4.106 8.193 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.975 -4.003 8.588 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.286 -0.642 7.571 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.120 -2.050 8.238 1.00 0.00 H new ATOM 295 N GLN A 22 -9.463 1.006 3.687 1.00 0.00 N ATOM 296 CA GLN A 22 -9.595 1.981 2.612 1.00 0.00 C ATOM 297 C GLN A 22 -8.519 1.772 1.552 1.00 0.00 C ATOM 298 O GLN A 22 -7.526 1.085 1.788 1.00 0.00 O ATOM 299 CB GLN A 22 -9.508 3.403 3.171 1.00 0.00 C ATOM 300 CG GLN A 22 -10.529 3.692 4.260 1.00 0.00 C ATOM 301 CD GLN A 22 -10.244 4.985 4.998 1.00 0.00 C ATOM 302 OE1 GLN A 22 -10.093 4.995 6.220 1.00 0.00 O ATOM 303 NE2 GLN A 22 -10.168 6.085 4.259 1.00 0.00 N ATOM 0 H GLN A 22 -8.824 1.283 4.432 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.570 1.840 2.146 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.507 3.567 3.570 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.647 4.114 2.356 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.523 3.743 3.816 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.539 2.866 4.972 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.300 6.031 3.249 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.978 6.984 4.701 1.00 0.00 H new ATOM 312 N SER A 23 -8.723 2.370 0.382 1.00 0.00 N ATOM 313 CA SER A 23 -7.772 2.246 -0.716 1.00 0.00 C ATOM 314 C SER A 23 -6.590 3.190 -0.521 1.00 0.00 C ATOM 315 O SER A 23 -5.440 2.821 -0.759 1.00 0.00 O ATOM 316 CB SER A 23 -8.460 2.541 -2.050 1.00 0.00 C ATOM 317 OG SER A 23 -8.777 3.918 -2.167 1.00 0.00 O ATOM 0 H SER A 23 -9.538 2.945 0.171 1.00 0.00 H new ATOM 0 HA SER A 23 -7.399 1.222 -0.726 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.809 2.243 -2.872 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.370 1.947 -2.133 1.00 0.00 H new ATOM 0 HG SER A 23 -9.214 4.081 -3.029 1.00 0.00 H new ATOM 323 N SER A 24 -6.882 4.412 -0.085 1.00 0.00 N ATOM 324 CA SER A 24 -5.845 5.412 0.139 1.00 0.00 C ATOM 325 C SER A 24 -4.910 4.981 1.265 1.00 0.00 C ATOM 326 O SER A 24 -3.721 5.304 1.257 1.00 0.00 O ATOM 327 CB SER A 24 -6.476 6.765 0.474 1.00 0.00 C ATOM 328 OG SER A 24 -5.483 7.724 0.796 1.00 0.00 O ATOM 0 H SER A 24 -7.828 4.733 0.120 1.00 0.00 H new ATOM 0 HA SER A 24 -5.262 5.508 -0.777 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.064 7.116 -0.374 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.163 6.652 1.313 1.00 0.00 H new ATOM 0 HG SER A 24 -5.911 8.581 1.005 1.00 0.00 H new ATOM 334 N CYS A 25 -5.455 4.251 2.231 1.00 0.00 N ATOM 335 CA CYS A 25 -4.670 3.775 3.365 1.00 0.00 C ATOM 336 C CYS A 25 -3.523 2.885 2.898 1.00 0.00 C ATOM 337 O CYS A 25 -2.352 3.239 3.036 1.00 0.00 O ATOM 338 CB CYS A 25 -5.562 3.008 4.343 1.00 0.00 C ATOM 339 SG CYS A 25 -6.360 4.050 5.587 1.00 0.00 S ATOM 0 H CYS A 25 -6.437 3.976 2.252 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.248 4.642 3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.331 2.480 3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.962 2.252 4.849 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.094 3.312 6.365 1.00 0.00 H new ATOM 345 N LEU A 26 -3.868 1.727 2.346 1.00 0.00 N ATOM 346 CA LEU A 26 -2.867 0.783 1.860 1.00 0.00 C ATOM 347 C LEU A 26 -1.822 1.492 1.004 1.00 0.00 C ATOM 348 O LEU A 26 -0.626 1.426 1.286 1.00 0.00 O ATOM 349 CB LEU A 26 -3.537 -0.329 1.051 1.00 0.00 C ATOM 350 CG LEU A 26 -2.608 -1.182 0.186 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.823 -2.158 1.049 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.403 -1.927 -0.876 1.00 0.00 C ATOM 0 H LEU A 26 -4.833 1.419 2.224 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.366 0.344 2.723 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.063 -0.987 1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.290 0.122 0.405 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.901 -0.521 -0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.167 -2.757 0.417 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.224 -1.604 1.772 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.515 -2.814 1.578 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.726 -2.529 -1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.134 -2.577 -0.394 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.920 -1.210 -1.513 1.00 0.00 H new ATOM 364 N SER A 27 -2.282 2.171 -0.042 1.00 0.00 N ATOM 365 CA SER A 27 -1.387 2.890 -0.940 1.00 0.00 C ATOM 366 C SER A 27 -0.479 3.836 -0.160 1.00 0.00 C ATOM 367 O SER A 27 0.746 3.732 -0.222 1.00 0.00 O ATOM 368 CB SER A 27 -2.194 3.677 -1.975 1.00 0.00 C ATOM 369 OG SER A 27 -1.354 4.528 -2.737 1.00 0.00 O ATOM 0 H SER A 27 -3.270 2.238 -0.288 1.00 0.00 H new ATOM 0 HA SER A 27 -0.764 2.159 -1.455 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.714 2.985 -2.638 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.957 4.270 -1.471 1.00 0.00 H new ATOM 0 HG SER A 27 -1.893 5.019 -3.392 1.00 0.00 H new ATOM 375 N LYS A 28 -1.090 4.759 0.575 1.00 0.00 N ATOM 376 CA LYS A 28 -0.339 5.724 1.370 1.00 0.00 C ATOM 377 C LYS A 28 0.649 5.018 2.293 1.00 0.00 C ATOM 378 O LYS A 28 1.567 5.639 2.829 1.00 0.00 O ATOM 379 CB LYS A 28 -1.295 6.590 2.195 1.00 0.00 C ATOM 380 CG LYS A 28 -1.882 7.755 1.419 1.00 0.00 C ATOM 381 CD LYS A 28 -2.503 8.787 2.346 1.00 0.00 C ATOM 382 CE LYS A 28 -3.011 9.996 1.576 1.00 0.00 C ATOM 383 NZ LYS A 28 -3.290 11.149 2.475 1.00 0.00 N ATOM 0 H LYS A 28 -2.103 4.859 0.637 1.00 0.00 H new ATOM 0 HA LYS A 28 0.222 6.362 0.687 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.107 5.966 2.567 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.764 6.975 3.066 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.101 8.225 0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.637 7.387 0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.327 8.333 2.897 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.765 9.107 3.082 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.272 10.288 0.830 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.920 9.728 1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.634 11.953 1.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.014 10.879 3.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.417 11.422 2.971 1.00 0.00 H new ATOM 397 N HIS A 29 0.455 3.715 2.474 1.00 0.00 N ATOM 398 CA HIS A 29 1.331 2.924 3.331 1.00 0.00 C ATOM 399 C HIS A 29 2.426 2.248 2.512 1.00 0.00 C ATOM 400 O HIS A 29 3.561 2.115 2.968 1.00 0.00 O ATOM 401 CB HIS A 29 0.522 1.871 4.090 1.00 0.00 C ATOM 402 CG HIS A 29 1.307 0.642 4.429 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.825 0.402 5.684 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.661 -0.421 3.669 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.465 -0.753 5.681 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.379 -1.273 4.470 1.00 0.00 N ATOM 0 H HIS A 29 -0.300 3.185 2.039 1.00 0.00 H new ATOM 0 HA HIS A 29 1.801 3.597 4.048 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.139 2.313 5.010 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.342 1.586 3.489 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.423 -0.571 2.626 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.972 -1.197 6.525 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.781 -2.164 4.178 1.00 0.00 H new ATOM 414 N GLN A 30 2.076 1.822 1.303 1.00 0.00 N ATOM 415 CA GLN A 30 3.030 1.158 0.422 1.00 0.00 C ATOM 416 C GLN A 30 4.238 2.051 0.156 1.00 0.00 C ATOM 417 O GLN A 30 5.368 1.571 0.060 1.00 0.00 O ATOM 418 CB GLN A 30 2.359 0.781 -0.900 1.00 0.00 C ATOM 419 CG GLN A 30 1.176 -0.159 -0.734 1.00 0.00 C ATOM 420 CD GLN A 30 0.888 -0.960 -1.989 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.453 -0.413 -3.002 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.129 -2.265 -1.927 1.00 0.00 N ATOM 0 H GLN A 30 1.140 1.924 0.911 1.00 0.00 H new ATOM 0 HA GLN A 30 3.374 0.251 0.918 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.023 1.690 -1.400 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.096 0.312 -1.552 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.373 -0.843 0.092 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.292 0.419 -0.465 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.490 -2.677 -1.066 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.953 -2.855 -2.740 1.00 0.00 H new ATOM 431 N ARG A 31 3.991 3.352 0.038 1.00 0.00 N ATOM 432 CA ARG A 31 5.059 4.311 -0.219 1.00 0.00 C ATOM 433 C ARG A 31 6.222 4.101 0.746 1.00 0.00 C ATOM 434 O ARG A 31 7.350 4.512 0.472 1.00 0.00 O ATOM 435 CB ARG A 31 4.529 5.741 -0.093 1.00 0.00 C ATOM 436 CG ARG A 31 3.736 5.987 1.180 1.00 0.00 C ATOM 437 CD ARG A 31 3.863 7.429 1.645 1.00 0.00 C ATOM 438 NE ARG A 31 3.757 7.548 3.097 1.00 0.00 N ATOM 439 CZ ARG A 31 3.263 8.616 3.713 1.00 0.00 C ATOM 440 NH1 ARG A 31 2.833 9.652 3.007 1.00 0.00 N ATOM 441 NH2 ARG A 31 3.200 8.649 5.038 1.00 0.00 N ATOM 0 H ARG A 31 3.062 3.766 0.116 1.00 0.00 H new ATOM 0 HA ARG A 31 5.420 4.152 -1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.369 6.435 -0.128 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.897 5.962 -0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.686 5.750 1.007 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.089 5.318 1.965 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.821 7.832 1.317 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.086 8.031 1.174 1.00 0.00 H new ATOM 0 HE ARG A 31 4.080 6.768 3.669 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.881 9.630 1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.454 10.471 3.482 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.531 7.854 5.584 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.821 9.470 5.510 1.00 0.00 H new ATOM 455 N ILE A 32 5.939 3.461 1.875 1.00 0.00 N ATOM 456 CA ILE A 32 6.962 3.197 2.880 1.00 0.00 C ATOM 457 C ILE A 32 8.007 2.219 2.356 1.00 0.00 C ATOM 458 O ILE A 32 9.191 2.325 2.680 1.00 0.00 O ATOM 459 CB ILE A 32 6.347 2.630 4.173 1.00 0.00 C ATOM 460 CG1 ILE A 32 6.001 1.150 3.993 1.00 0.00 C ATOM 461 CG2 ILE A 32 5.111 3.425 4.565 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.225 0.566 5.153 1.00 0.00 C ATOM 0 H ILE A 32 5.010 3.116 2.117 1.00 0.00 H new ATOM 0 HA ILE A 32 7.440 4.151 3.103 1.00 0.00 H new ATOM 0 HB ILE A 32 7.080 2.717 4.975 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.419 1.030 3.079 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.923 0.583 3.861 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.688 3.012 5.481 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.386 4.467 4.730 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.372 3.367 3.766 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.014 -0.485 4.957 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.814 0.654 6.066 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.287 1.108 5.273 1.00 0.00 H new ATOM 474 N HIS A 33 7.563 1.266 1.541 1.00 0.00 N ATOM 475 CA HIS A 33 8.461 0.269 0.969 1.00 0.00 C ATOM 476 C HIS A 33 9.031 0.752 -0.361 1.00 0.00 C ATOM 477 O HIS A 33 10.234 0.650 -0.606 1.00 0.00 O ATOM 478 CB HIS A 33 7.726 -1.057 0.772 1.00 0.00 C ATOM 479 CG HIS A 33 6.984 -1.517 1.988 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.613 -2.008 3.113 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.657 -1.558 2.253 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.706 -2.332 4.016 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.510 -2.068 3.520 1.00 0.00 N ATOM 0 H HIS A 33 6.587 1.164 1.262 1.00 0.00 H new ATOM 0 HA HIS A 33 9.287 0.117 1.664 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.023 -0.954 -0.055 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.446 -1.823 0.485 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.622 -2.106 3.229 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.862 -1.248 1.591 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.907 -2.743 4.994 1.00 0.00 H new