USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 30 GLN : amide:sc= 0.167 K(o=1.2,f=-9.5!) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -103:sc= 0.989 (180deg=-0.65) USER MOD Set 2.1: A 26 LYS NZ :NH3+ -168:sc= -0.191 (180deg=-0.0549) USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.513 X(o=-0.7,f=-0.31) USER MOD Set 3.1: A 15 CYS SG : rot 177:sc= -0.708 USER MOD Set 3.2: A 18 CYS SG : rot -52:sc= -2.17! USER MOD Set 3.3: A 31 HIS : no HE2:sc= -0.332 K(o=-4.9,f=-8.2) USER MOD Set 3.4: A 35 HIS : no HD1:sc= -1.65 K(o=-4.9,f=-6.5) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.685 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= -0.153 (180deg=-0.596) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0239 K(o=-0.024,f=-2.7!) USER MOD Single : A 32 GLN : amide:sc= -1.37 K(o=-1.4,f=-2!) USER MOD Single : A 34 THR OG1 : rot -25:sc= 0.425 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -8.345 -6.910 -1.533 1.00 0.00 N ATOM 144 CA ARG A 12 -7.732 -5.814 -0.793 1.00 0.00 C ATOM 145 C ARG A 12 -6.741 -5.053 -1.670 1.00 0.00 C ATOM 146 O ARG A 12 -6.397 -5.498 -2.765 1.00 0.00 O ATOM 147 CB ARG A 12 -7.022 -6.345 0.453 1.00 0.00 C ATOM 148 CG ARG A 12 -7.963 -6.643 1.610 1.00 0.00 C ATOM 149 CD ARG A 12 -7.369 -7.670 2.561 1.00 0.00 C ATOM 150 NE ARG A 12 -7.517 -9.033 2.057 1.00 0.00 N ATOM 151 CZ ARG A 12 -6.932 -10.089 2.611 1.00 0.00 C ATOM 152 NH1 ARG A 12 -6.166 -9.940 3.683 1.00 0.00 N ATOM 153 NH2 ARG A 12 -7.115 -11.297 2.095 1.00 0.00 N ATOM 0 HA ARG A 12 -8.523 -5.129 -0.488 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.481 -7.255 0.193 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.281 -5.615 0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.176 -5.723 2.154 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.913 -7.011 1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.312 -7.453 2.714 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.856 -7.588 3.533 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.102 -9.182 1.235 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.025 -9.013 4.084 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.718 -10.753 4.107 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.705 -11.416 1.272 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.665 -12.107 2.521 1.00 0.00 H new ATOM 167 N TYR A 13 -6.287 -3.905 -1.181 1.00 0.00 N ATOM 168 CA TYR A 13 -5.339 -3.080 -1.921 1.00 0.00 C ATOM 169 C TYR A 13 -3.940 -3.189 -1.322 1.00 0.00 C ATOM 170 O TYR A 13 -3.778 -3.249 -0.103 1.00 0.00 O ATOM 171 CB TYR A 13 -5.793 -1.620 -1.922 1.00 0.00 C ATOM 172 CG TYR A 13 -7.245 -1.438 -2.303 1.00 0.00 C ATOM 173 CD1 TYR A 13 -7.621 -1.286 -3.633 1.00 0.00 C ATOM 174 CD2 TYR A 13 -8.241 -1.416 -1.335 1.00 0.00 C ATOM 175 CE1 TYR A 13 -8.946 -1.119 -3.986 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.569 -1.251 -1.679 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.916 -1.103 -3.005 1.00 0.00 C ATOM 178 OH TYR A 13 -11.238 -0.937 -3.352 1.00 0.00 O ATOM 0 H TYR A 13 -6.560 -3.524 -0.275 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.305 -3.443 -2.948 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.630 -1.197 -0.931 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.170 -1.055 -2.616 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.864 -1.299 -4.403 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.973 -1.530 -0.295 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.221 -1.002 -5.024 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.331 -1.238 -0.914 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.792 -0.950 -2.544 1.00 0.00 H new ATOM 188 N GLU A 14 -2.932 -3.212 -2.189 1.00 0.00 N ATOM 189 CA GLU A 14 -1.547 -3.314 -1.746 1.00 0.00 C ATOM 190 C GLU A 14 -0.769 -2.050 -2.101 1.00 0.00 C ATOM 191 O GLU A 14 -1.098 -1.353 -3.061 1.00 0.00 O ATOM 192 CB GLU A 14 -0.874 -4.534 -2.377 1.00 0.00 C ATOM 193 CG GLU A 14 -1.015 -5.802 -1.551 1.00 0.00 C ATOM 194 CD GLU A 14 -2.337 -6.506 -1.783 1.00 0.00 C ATOM 195 OE1 GLU A 14 -2.717 -6.680 -2.960 1.00 0.00 O ATOM 196 OE2 GLU A 14 -2.992 -6.883 -0.789 1.00 0.00 O ATOM 0 H GLU A 14 -3.049 -3.161 -3.201 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.547 -3.429 -0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.302 -4.704 -3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.185 -4.320 -2.521 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.198 -6.482 -1.794 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.920 -5.555 -0.494 1.00 0.00 H new ATOM 203 N CYS A 15 0.266 -1.760 -1.319 1.00 0.00 N ATOM 204 CA CYS A 15 1.092 -0.581 -1.549 1.00 0.00 C ATOM 205 C CYS A 15 2.396 -0.957 -2.246 1.00 0.00 C ATOM 206 O CYS A 15 3.179 -1.755 -1.731 1.00 0.00 O ATOM 207 CB CYS A 15 1.393 0.122 -0.224 1.00 0.00 C ATOM 208 SG CYS A 15 2.174 1.758 -0.410 1.00 0.00 S ATOM 0 H CYS A 15 0.552 -2.326 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 15 0.538 0.099 -2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.463 0.236 0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.046 -0.515 0.373 1.00 0.00 H new ATOM 0 HG CYS A 15 2.326 2.302 0.761 1.00 0.00 H new ATOM 213 N SER A 16 2.622 -0.377 -3.420 1.00 0.00 N ATOM 214 CA SER A 16 3.829 -0.654 -4.190 1.00 0.00 C ATOM 215 C SER A 16 4.977 0.246 -3.743 1.00 0.00 C ATOM 216 O SER A 16 5.795 0.679 -4.555 1.00 0.00 O ATOM 217 CB SER A 16 3.563 -0.457 -5.684 1.00 0.00 C ATOM 218 OG SER A 16 2.668 -1.439 -6.176 1.00 0.00 O ATOM 0 H SER A 16 1.985 0.288 -3.859 1.00 0.00 H new ATOM 0 HA SER A 16 4.113 -1.691 -4.013 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.148 0.536 -5.855 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.503 -0.509 -6.234 1.00 0.00 H new ATOM 0 HG SER A 16 2.513 -1.290 -7.132 1.00 0.00 H new ATOM 224 N LYS A 17 5.031 0.525 -2.445 1.00 0.00 N ATOM 225 CA LYS A 17 6.078 1.373 -1.887 1.00 0.00 C ATOM 226 C LYS A 17 6.676 0.744 -0.632 1.00 0.00 C ATOM 227 O LYS A 17 7.878 0.846 -0.387 1.00 0.00 O ATOM 228 CB LYS A 17 5.519 2.759 -1.559 1.00 0.00 C ATOM 229 CG LYS A 17 5.618 3.743 -2.712 1.00 0.00 C ATOM 230 CD LYS A 17 4.394 3.677 -3.608 1.00 0.00 C ATOM 231 CE LYS A 17 4.561 4.545 -4.846 1.00 0.00 C ATOM 232 NZ LYS A 17 5.795 4.200 -5.603 1.00 0.00 N ATOM 0 H LYS A 17 4.361 0.176 -1.759 1.00 0.00 H new ATOM 0 HA LYS A 17 6.866 1.473 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.474 2.660 -1.266 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.054 3.164 -0.700 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.729 4.754 -2.320 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.511 3.529 -3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.217 2.644 -3.908 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.516 4.002 -3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.692 4.425 -5.493 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.597 5.594 -4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.712 4.548 -6.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.618 4.643 -5.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.919 3.167 -5.613 1.00 0.00 H new ATOM 246 N CYS A 18 5.829 0.093 0.159 1.00 0.00 N ATOM 247 CA CYS A 18 6.274 -0.553 1.388 1.00 0.00 C ATOM 248 C CYS A 18 5.703 -1.964 1.497 1.00 0.00 C ATOM 249 O CYS A 18 5.885 -2.641 2.509 1.00 0.00 O ATOM 250 CB CYS A 18 5.854 0.274 2.604 1.00 0.00 C ATOM 251 SG CYS A 18 4.051 0.452 2.797 1.00 0.00 S ATOM 0 H CYS A 18 4.831 -0.001 -0.029 1.00 0.00 H new ATOM 0 HA CYS A 18 7.362 -0.620 1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.261 -0.189 3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.300 1.266 2.527 1.00 0.00 H new ATOM 0 HG CYS A 18 3.537 0.888 1.686 1.00 0.00 H new ATOM 256 N GLN A 19 5.013 -2.401 0.448 1.00 0.00 N ATOM 257 CA GLN A 19 4.416 -3.731 0.427 1.00 0.00 C ATOM 258 C GLN A 19 3.366 -3.874 1.523 1.00 0.00 C ATOM 259 O GLN A 19 3.199 -4.948 2.100 1.00 0.00 O ATOM 260 CB GLN A 19 5.496 -4.801 0.596 1.00 0.00 C ATOM 261 CG GLN A 19 6.511 -4.825 -0.536 1.00 0.00 C ATOM 262 CD GLN A 19 6.006 -5.568 -1.757 1.00 0.00 C ATOM 263 OE1 GLN A 19 5.786 -6.779 -1.715 1.00 0.00 O ATOM 264 NE2 GLN A 19 5.819 -4.845 -2.855 1.00 0.00 N ATOM 0 H GLN A 19 4.854 -1.854 -0.398 1.00 0.00 H new ATOM 0 HA GLN A 19 3.928 -3.867 -0.538 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.018 -4.633 1.538 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.019 -5.779 0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.762 -3.802 -0.816 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.430 -5.294 -0.185 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.014 -3.844 -2.846 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.480 -5.291 -3.708 1.00 0.00 H new ATOM 273 N ALA A 20 2.661 -2.783 1.806 1.00 0.00 N ATOM 274 CA ALA A 20 1.626 -2.788 2.833 1.00 0.00 C ATOM 275 C ALA A 20 0.274 -3.180 2.247 1.00 0.00 C ATOM 276 O ALA A 20 0.091 -3.187 1.029 1.00 0.00 O ATOM 277 CB ALA A 20 1.539 -1.423 3.500 1.00 0.00 C ATOM 0 H ALA A 20 2.788 -1.885 1.339 1.00 0.00 H new ATOM 0 HA ALA A 20 1.896 -3.531 3.584 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.762 -1.441 4.265 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.497 -1.182 3.961 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.295 -0.668 2.753 1.00 0.00 H new ATOM 283 N THR A 21 -0.673 -3.506 3.122 1.00 0.00 N ATOM 284 CA THR A 21 -2.008 -3.901 2.691 1.00 0.00 C ATOM 285 C THR A 21 -3.074 -3.009 3.316 1.00 0.00 C ATOM 286 O THR A 21 -2.875 -2.451 4.396 1.00 0.00 O ATOM 287 CB THR A 21 -2.304 -5.368 3.056 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.061 -5.585 4.450 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.445 -6.315 2.233 1.00 0.00 C ATOM 0 H THR A 21 -0.540 -3.504 4.133 1.00 0.00 H new ATOM 0 HA THR A 21 -2.036 -3.791 1.607 1.00 0.00 H new ATOM 0 HB THR A 21 -3.352 -5.569 2.835 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.253 -6.519 4.674 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.672 -7.345 2.509 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.655 -6.168 1.173 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.392 -6.112 2.426 1.00 0.00 H new ATOM 297 N PHE A 22 -4.205 -2.878 2.632 1.00 0.00 N ATOM 298 CA PHE A 22 -5.303 -2.052 3.120 1.00 0.00 C ATOM 299 C PHE A 22 -6.651 -2.684 2.783 1.00 0.00 C ATOM 300 O PHE A 22 -6.716 -3.699 2.092 1.00 0.00 O ATOM 301 CB PHE A 22 -5.220 -0.648 2.518 1.00 0.00 C ATOM 302 CG PHE A 22 -3.946 0.074 2.853 1.00 0.00 C ATOM 303 CD1 PHE A 22 -2.750 -0.291 2.256 1.00 0.00 C ATOM 304 CD2 PHE A 22 -3.945 1.117 3.765 1.00 0.00 C ATOM 305 CE1 PHE A 22 -1.576 0.371 2.562 1.00 0.00 C ATOM 306 CE2 PHE A 22 -2.774 1.783 4.074 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.588 1.409 3.473 1.00 0.00 C ATOM 0 H PHE A 22 -4.386 -3.333 1.737 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.216 -1.980 4.204 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.313 -0.720 1.434 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.066 -0.059 2.872 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.735 -1.102 1.543 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.869 1.413 4.239 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.650 0.077 2.089 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.786 2.596 4.785 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.672 1.927 3.715 1.00 0.00 H new ATOM 317 N ASN A 23 -7.723 -2.074 3.278 1.00 0.00 N ATOM 318 CA ASN A 23 -9.070 -2.577 3.030 1.00 0.00 C ATOM 319 C ASN A 23 -9.859 -1.610 2.153 1.00 0.00 C ATOM 320 O ASN A 23 -10.580 -2.026 1.245 1.00 0.00 O ATOM 321 CB ASN A 23 -9.805 -2.798 4.354 1.00 0.00 C ATOM 322 CG ASN A 23 -9.311 -4.028 5.091 1.00 0.00 C ATOM 323 OD1 ASN A 23 -8.549 -4.827 4.547 1.00 0.00 O ATOM 324 ND2 ASN A 23 -9.745 -4.184 6.337 1.00 0.00 N ATOM 0 H ASN A 23 -7.686 -1.232 3.852 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.985 -3.529 2.505 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.676 -1.921 4.989 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.873 -2.898 4.161 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.447 -4.992 6.883 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.376 -3.496 6.747 1.00 0.00 H new ATOM 331 N LEU A 24 -9.716 -0.318 2.429 1.00 0.00 N ATOM 332 CA LEU A 24 -10.415 0.709 1.664 1.00 0.00 C ATOM 333 C LEU A 24 -9.449 1.462 0.755 1.00 0.00 C ATOM 334 O LEU A 24 -8.266 1.599 1.067 1.00 0.00 O ATOM 335 CB LEU A 24 -11.113 1.689 2.609 1.00 0.00 C ATOM 336 CG LEU A 24 -12.259 1.116 3.443 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.382 1.861 4.764 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.567 1.181 2.669 1.00 0.00 C ATOM 0 H LEU A 24 -9.123 0.043 3.176 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.163 0.218 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.367 2.102 3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.500 2.519 2.018 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.039 0.070 3.658 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.203 1.440 5.344 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.453 1.763 5.325 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.579 2.915 4.570 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.371 0.769 3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.793 2.219 2.423 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.475 0.602 1.750 1.00 0.00 H new ATOM 350 N ARG A 25 -9.962 1.949 -0.371 1.00 0.00 N ATOM 351 CA ARG A 25 -9.146 2.689 -1.325 1.00 0.00 C ATOM 352 C ARG A 25 -8.601 3.969 -0.697 1.00 0.00 C ATOM 353 O ARG A 25 -7.389 4.168 -0.619 1.00 0.00 O ATOM 354 CB ARG A 25 -9.963 3.028 -2.573 1.00 0.00 C ATOM 355 CG ARG A 25 -9.892 1.963 -3.655 1.00 0.00 C ATOM 356 CD ARG A 25 -10.046 2.568 -5.042 1.00 0.00 C ATOM 357 NE ARG A 25 -8.807 3.180 -5.514 1.00 0.00 N ATOM 358 CZ ARG A 25 -8.756 4.076 -6.493 1.00 0.00 C ATOM 359 NH1 ARG A 25 -9.869 4.463 -7.100 1.00 0.00 N ATOM 360 NH2 ARG A 25 -7.590 4.588 -6.866 1.00 0.00 N ATOM 0 H ARG A 25 -10.939 1.844 -0.644 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.304 2.058 -1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.004 3.174 -2.287 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.609 3.974 -2.983 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.939 1.439 -3.589 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.675 1.223 -3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.357 1.793 -5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.837 3.318 -5.024 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.933 2.904 -5.067 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.767 4.073 -6.815 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.827 5.151 -7.852 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.731 4.293 -6.401 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.552 5.276 -7.618 1.00 0.00 H new ATOM 374 N LYS A 26 -9.506 4.834 -0.252 1.00 0.00 N ATOM 375 CA LYS A 26 -9.118 6.095 0.370 1.00 0.00 C ATOM 376 C LYS A 26 -8.012 5.877 1.398 1.00 0.00 C ATOM 377 O LYS A 26 -7.090 6.685 1.513 1.00 0.00 O ATOM 378 CB LYS A 26 -10.328 6.751 1.039 1.00 0.00 C ATOM 379 CG LYS A 26 -10.931 5.918 2.157 1.00 0.00 C ATOM 380 CD LYS A 26 -12.240 6.510 2.649 1.00 0.00 C ATOM 381 CE LYS A 26 -13.037 5.502 3.463 1.00 0.00 C ATOM 382 NZ LYS A 26 -12.666 5.536 4.905 1.00 0.00 N ATOM 0 H LYS A 26 -10.513 4.685 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.740 6.755 -0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.030 7.720 1.439 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.092 6.939 0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.101 4.901 1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.225 5.854 2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.036 7.391 3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.833 6.842 1.797 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.102 5.710 3.357 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.867 4.500 3.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.073 4.710 5.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.630 5.516 4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.035 6.407 5.338 1.00 0.00 H new ATOM 396 N HIS A 27 -8.109 4.780 2.142 1.00 0.00 N ATOM 397 CA HIS A 27 -7.115 4.455 3.159 1.00 0.00 C ATOM 398 C HIS A 27 -5.719 4.380 2.549 1.00 0.00 C ATOM 399 O HIS A 27 -4.761 4.932 3.092 1.00 0.00 O ATOM 400 CB HIS A 27 -7.461 3.129 3.835 1.00 0.00 C ATOM 401 CG HIS A 27 -8.346 3.281 5.035 1.00 0.00 C ATOM 402 ND1 HIS A 27 -7.987 2.847 6.294 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.579 3.824 5.162 1.00 0.00 C ATOM 404 CE1 HIS A 27 -8.963 3.116 7.143 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.940 3.709 6.482 1.00 0.00 N ATOM 0 H HIS A 27 -8.866 4.101 2.060 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.123 5.248 3.907 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.953 2.479 3.111 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.538 2.632 4.135 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.169 4.265 4.373 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.962 2.889 8.199 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.820 4.030 6.886 1.00 0.00 H new ATOM 413 N LEU A 28 -5.609 3.692 1.417 1.00 0.00 N ATOM 414 CA LEU A 28 -4.329 3.543 0.733 1.00 0.00 C ATOM 415 C LEU A 28 -3.890 4.862 0.106 1.00 0.00 C ATOM 416 O LEU A 28 -2.793 5.353 0.373 1.00 0.00 O ATOM 417 CB LEU A 28 -4.427 2.461 -0.344 1.00 0.00 C ATOM 418 CG LEU A 28 -3.284 2.419 -1.358 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.010 1.905 -0.706 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.662 1.553 -2.551 1.00 0.00 C ATOM 0 H LEU A 28 -6.391 3.229 0.954 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.583 3.247 1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.485 1.490 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.362 2.600 -0.886 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.101 3.433 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.208 1.882 -1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.730 2.565 0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.178 0.899 -0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.837 1.534 -3.263 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.872 0.539 -2.212 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.548 1.965 -3.034 1.00 0.00 H new ATOM 432 N ILE A 29 -4.755 5.433 -0.726 1.00 0.00 N ATOM 433 CA ILE A 29 -4.457 6.697 -1.388 1.00 0.00 C ATOM 434 C ILE A 29 -3.884 7.711 -0.404 1.00 0.00 C ATOM 435 O ILE A 29 -2.956 8.450 -0.730 1.00 0.00 O ATOM 436 CB ILE A 29 -5.712 7.294 -2.050 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.258 6.339 -3.114 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.394 8.651 -2.662 1.00 0.00 C ATOM 439 CD1 ILE A 29 -7.745 6.481 -3.348 1.00 0.00 C ATOM 0 H ILE A 29 -5.667 5.040 -0.957 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.716 6.483 -2.158 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.477 7.432 -1.286 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.732 6.515 -4.053 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.042 5.313 -2.815 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.291 9.060 -3.126 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.047 9.329 -1.883 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.615 8.537 -3.416 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.062 5.774 -4.114 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.280 6.276 -2.421 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.966 7.496 -3.678 1.00 0.00 H new ATOM 451 N GLN A 30 -4.442 7.738 0.802 1.00 0.00 N ATOM 452 CA GLN A 30 -3.985 8.661 1.835 1.00 0.00 C ATOM 453 C GLN A 30 -2.602 8.267 2.343 1.00 0.00 C ATOM 454 O GLN A 30 -1.734 9.119 2.535 1.00 0.00 O ATOM 455 CB GLN A 30 -4.979 8.692 2.997 1.00 0.00 C ATOM 456 CG GLN A 30 -4.784 9.874 3.933 1.00 0.00 C ATOM 457 CD GLN A 30 -4.632 11.187 3.191 1.00 0.00 C ATOM 458 OE1 GLN A 30 -5.210 11.379 2.121 1.00 0.00 O ATOM 459 NE2 GLN A 30 -3.850 12.099 3.756 1.00 0.00 N ATOM 0 H GLN A 30 -5.211 7.132 1.088 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.921 9.656 1.395 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.992 8.720 2.597 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.887 7.768 3.568 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.635 9.940 4.610 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.900 9.704 4.548 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.390 11.897 4.644 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.709 13.002 3.302 1.00 0.00 H new ATOM 468 N HIS A 31 -2.404 6.971 2.560 1.00 0.00 N ATOM 469 CA HIS A 31 -1.126 6.464 3.047 1.00 0.00 C ATOM 470 C HIS A 31 -0.011 6.750 2.045 1.00 0.00 C ATOM 471 O HIS A 31 1.063 7.221 2.417 1.00 0.00 O ATOM 472 CB HIS A 31 -1.216 4.960 3.311 1.00 0.00 C ATOM 473 CG HIS A 31 0.107 4.260 3.247 1.00 0.00 C ATOM 474 ND1 HIS A 31 1.005 4.253 4.292 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.680 3.540 2.255 1.00 0.00 C ATOM 476 CE1 HIS A 31 2.075 3.560 3.946 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.903 3.116 2.714 1.00 0.00 N ATOM 0 H HIS A 31 -3.112 6.253 2.406 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.893 6.976 3.981 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.656 4.798 4.295 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.891 4.511 2.582 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.865 4.711 5.192 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.255 3.337 1.283 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.943 3.386 4.565 1.00 0.00 H new ATOM 485 N GLN A 32 -0.275 6.462 0.775 1.00 0.00 N ATOM 486 CA GLN A 32 0.707 6.688 -0.279 1.00 0.00 C ATOM 487 C GLN A 32 1.304 8.088 -0.177 1.00 0.00 C ATOM 488 O GLN A 32 2.375 8.359 -0.720 1.00 0.00 O ATOM 489 CB GLN A 32 0.065 6.493 -1.654 1.00 0.00 C ATOM 490 CG GLN A 32 -0.426 5.076 -1.900 1.00 0.00 C ATOM 491 CD GLN A 32 -0.387 4.692 -3.366 1.00 0.00 C ATOM 492 OE1 GLN A 32 0.002 5.490 -4.219 1.00 0.00 O ATOM 493 NE2 GLN A 32 -0.792 3.464 -3.668 1.00 0.00 N ATOM 0 H GLN A 32 -1.160 6.072 0.451 1.00 0.00 H new ATOM 0 HA GLN A 32 1.510 5.961 -0.154 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.774 7.182 -1.755 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.789 6.757 -2.425 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.187 4.379 -1.329 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.447 4.980 -1.530 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.107 2.835 -2.930 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.788 3.150 -4.638 1.00 0.00 H new ATOM 502 N LYS A 33 0.603 8.974 0.523 1.00 0.00 N ATOM 503 CA LYS A 33 1.063 10.347 0.698 1.00 0.00 C ATOM 504 C LYS A 33 2.361 10.388 1.499 1.00 0.00 C ATOM 505 O LYS A 33 3.265 11.167 1.196 1.00 0.00 O ATOM 506 CB LYS A 33 -0.010 11.179 1.403 1.00 0.00 C ATOM 507 CG LYS A 33 -1.368 11.122 0.724 1.00 0.00 C ATOM 508 CD LYS A 33 -1.500 12.191 -0.348 1.00 0.00 C ATOM 509 CE LYS A 33 -2.957 12.550 -0.601 1.00 0.00 C ATOM 510 NZ LYS A 33 -3.594 13.157 0.600 1.00 0.00 N ATOM 0 H LYS A 33 -0.286 8.766 0.978 1.00 0.00 H new ATOM 0 HA LYS A 33 1.252 10.769 -0.289 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.112 10.830 2.430 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.320 12.217 1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.512 10.138 0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.154 11.252 1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.952 13.083 -0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.045 11.838 -1.273 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.020 13.247 -1.437 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.507 11.655 -0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.198 12.451 1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.857 13.474 1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.173 13.971 0.312 1.00 0.00 H new ATOM 524 N THR A 34 2.447 9.544 2.522 1.00 0.00 N ATOM 525 CA THR A 34 3.634 9.484 3.366 1.00 0.00 C ATOM 526 C THR A 34 4.858 9.060 2.562 1.00 0.00 C ATOM 527 O THR A 34 5.984 9.104 3.059 1.00 0.00 O ATOM 528 CB THR A 34 3.440 8.505 4.539 1.00 0.00 C ATOM 529 OG1 THR A 34 4.595 8.520 5.385 1.00 0.00 O ATOM 530 CG2 THR A 34 3.195 7.092 4.031 1.00 0.00 C ATOM 0 H THR A 34 1.708 8.892 2.786 1.00 0.00 H new ATOM 0 HA THR A 34 3.792 10.487 3.762 1.00 0.00 H new ATOM 0 HB THR A 34 2.568 8.824 5.109 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.375 8.812 4.868 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.061 6.419 4.878 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.298 7.078 3.411 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.050 6.765 3.439 1.00 0.00 H new ATOM 538 N HIS A 35 4.632 8.650 1.318 1.00 0.00 N ATOM 539 CA HIS A 35 5.718 8.219 0.446 1.00 0.00 C ATOM 540 C HIS A 35 6.128 9.340 -0.505 1.00 0.00 C ATOM 541 O HIS A 35 6.773 9.097 -1.525 1.00 0.00 O ATOM 542 CB HIS A 35 5.299 6.985 -0.353 1.00 0.00 C ATOM 543 CG HIS A 35 5.125 5.758 0.488 1.00 0.00 C ATOM 544 ND1 HIS A 35 5.932 5.463 1.566 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.227 4.748 0.406 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.540 4.325 2.110 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.507 3.871 1.424 1.00 0.00 N ATOM 0 H HIS A 35 3.706 8.607 0.891 1.00 0.00 H new ATOM 0 HA HIS A 35 6.574 7.965 1.071 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.363 7.197 -0.869 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.048 6.787 -1.120 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.437 4.651 -0.324 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.988 3.847 2.969 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.999 3.008 1.619 1.00 0.00 H new