USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 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 15 CYS SG : rot -159:sc= 0.0192 USER MOD Set 1.2: A 18 CYS SG : rot -109:sc= 0.0787 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.029 K(o=-0.92,f=-4.5) USER MOD Set 1.4: A 34 THR OG1 : rot -75:sc= 1.24 USER MOD Set 1.5: A 35 HIS : no HE2:sc= -2.22! K(o=-0.92!,f=-2.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= -0.201 (180deg=-0.201) USER MOD Single : A 19 GLN : amide:sc=-0.000996 X(o=-0.001,f=-0.44) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -106:sc= -1.1 (180deg=-3.1!) USER MOD Single : A 27 HIS : no HD1:sc= -0.251 X(o=-0.25,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.947 X(o=-0.95,f=-1.4) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -7.822 -7.361 -1.711 1.00 0.00 N ATOM 144 CA ARG A 12 -7.746 -6.047 -1.083 1.00 0.00 C ATOM 145 C ARG A 12 -6.742 -5.155 -1.808 1.00 0.00 C ATOM 146 O ARG A 12 -6.091 -5.584 -2.762 1.00 0.00 O ATOM 147 CB ARG A 12 -7.353 -6.183 0.389 1.00 0.00 C ATOM 148 CG ARG A 12 -8.541 -6.337 1.324 1.00 0.00 C ATOM 149 CD ARG A 12 -8.138 -7.001 2.632 1.00 0.00 C ATOM 150 NE ARG A 12 -7.477 -6.067 3.539 1.00 0.00 N ATOM 151 CZ ARG A 12 -6.847 -6.440 4.647 1.00 0.00 C ATOM 152 NH1 ARG A 12 -6.792 -7.721 4.983 1.00 0.00 N ATOM 153 NH2 ARG A 12 -6.269 -5.530 5.422 1.00 0.00 N ATOM 0 HA ARG A 12 -8.731 -5.584 -1.148 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.697 -7.046 0.503 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.779 -5.305 0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.973 -5.358 1.530 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.315 -6.930 0.837 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.023 -7.413 3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.471 -7.837 2.423 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.500 -5.074 3.309 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.234 -8.423 4.390 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.307 -8.005 5.835 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.309 -4.543 5.167 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.785 -5.818 6.273 1.00 0.00 H new ATOM 167 N TYR A 13 -6.622 -3.914 -1.350 1.00 0.00 N ATOM 168 CA TYR A 13 -5.700 -2.962 -1.956 1.00 0.00 C ATOM 169 C TYR A 13 -4.331 -3.026 -1.286 1.00 0.00 C ATOM 170 O TYR A 13 -4.231 -3.164 -0.067 1.00 0.00 O ATOM 171 CB TYR A 13 -6.262 -1.543 -1.858 1.00 0.00 C ATOM 172 CG TYR A 13 -7.743 -1.456 -2.152 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.683 -1.687 -1.156 1.00 0.00 C ATOM 174 CD2 TYR A 13 -8.201 -1.142 -3.425 1.00 0.00 C ATOM 175 CE1 TYR A 13 -10.037 -1.610 -1.420 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.553 -1.061 -3.698 1.00 0.00 C ATOM 177 CZ TYR A 13 -10.467 -1.296 -2.693 1.00 0.00 C ATOM 178 OH TYR A 13 -11.814 -1.217 -2.960 1.00 0.00 O ATOM 0 H TYR A 13 -7.152 -3.544 -0.561 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.583 -3.228 -3.007 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.076 -1.156 -0.856 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.724 -0.899 -2.554 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.350 -1.931 -0.158 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.488 -0.958 -4.215 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.755 -1.795 -0.634 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.892 -0.815 -4.693 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.948 -0.985 -3.903 1.00 0.00 H new ATOM 188 N GLU A 14 -3.279 -2.924 -2.092 1.00 0.00 N ATOM 189 CA GLU A 14 -1.915 -2.971 -1.578 1.00 0.00 C ATOM 190 C GLU A 14 -1.121 -1.749 -2.029 1.00 0.00 C ATOM 191 O GLU A 14 -1.499 -1.065 -2.981 1.00 0.00 O ATOM 192 CB GLU A 14 -1.214 -4.249 -2.043 1.00 0.00 C ATOM 193 CG GLU A 14 -0.157 -4.751 -1.074 1.00 0.00 C ATOM 194 CD GLU A 14 0.520 -6.020 -1.556 1.00 0.00 C ATOM 195 OE1 GLU A 14 0.006 -7.117 -1.257 1.00 0.00 O ATOM 196 OE2 GLU A 14 1.565 -5.914 -2.232 1.00 0.00 O ATOM 0 H GLU A 14 -3.345 -2.808 -3.103 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.965 -2.969 -0.489 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.960 -5.030 -2.190 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.749 -4.066 -3.012 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.595 -3.975 -0.928 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.617 -4.935 -0.103 1.00 0.00 H new ATOM 203 N CYS A 15 -0.018 -1.479 -1.338 1.00 0.00 N ATOM 204 CA CYS A 15 0.830 -0.339 -1.665 1.00 0.00 C ATOM 205 C CYS A 15 1.932 -0.744 -2.640 1.00 0.00 C ATOM 206 O CYS A 15 2.169 -1.930 -2.868 1.00 0.00 O ATOM 207 CB CYS A 15 1.448 0.245 -0.393 1.00 0.00 C ATOM 208 SG CYS A 15 2.102 1.933 -0.592 1.00 0.00 S ATOM 0 H CYS A 15 0.309 -2.035 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 15 0.209 0.420 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.695 0.249 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.254 -0.409 -0.060 1.00 0.00 H new ATOM 0 HG CYS A 15 2.966 2.177 0.348 1.00 0.00 H new ATOM 213 N SER A 16 2.602 0.251 -3.213 1.00 0.00 N ATOM 214 CA SER A 16 3.676 0.000 -4.166 1.00 0.00 C ATOM 215 C SER A 16 5.037 0.290 -3.540 1.00 0.00 C ATOM 216 O SER A 16 6.074 -0.124 -4.059 1.00 0.00 O ATOM 217 CB SER A 16 3.486 0.857 -5.419 1.00 0.00 C ATOM 218 OG SER A 16 4.547 0.661 -6.338 1.00 0.00 O ATOM 0 H SER A 16 2.420 1.238 -3.034 1.00 0.00 H new ATOM 0 HA SER A 16 3.641 -1.053 -4.446 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.538 0.606 -5.895 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.433 1.909 -5.139 1.00 0.00 H new ATOM 0 HG SER A 16 4.401 1.219 -7.130 1.00 0.00 H new ATOM 224 N LYS A 17 5.026 1.005 -2.420 1.00 0.00 N ATOM 225 CA LYS A 17 6.257 1.350 -1.720 1.00 0.00 C ATOM 226 C LYS A 17 6.541 0.358 -0.597 1.00 0.00 C ATOM 227 O LYS A 17 7.519 -0.389 -0.647 1.00 0.00 O ATOM 228 CB LYS A 17 6.164 2.768 -1.150 1.00 0.00 C ATOM 229 CG LYS A 17 6.654 3.841 -2.107 1.00 0.00 C ATOM 230 CD LYS A 17 5.529 4.361 -2.986 1.00 0.00 C ATOM 231 CE LYS A 17 5.406 3.555 -4.269 1.00 0.00 C ATOM 232 NZ LYS A 17 4.535 4.234 -5.269 1.00 0.00 N ATOM 0 H LYS A 17 4.177 1.357 -1.978 1.00 0.00 H new ATOM 0 HA LYS A 17 7.077 1.306 -2.437 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.128 2.976 -0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.746 2.820 -0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.085 4.666 -1.540 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.449 3.436 -2.733 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.588 4.319 -2.437 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.710 5.408 -3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.397 3.399 -4.696 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.998 2.570 -4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.476 3.653 -6.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.583 4.360 -4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.937 5.163 -5.505 1.00 0.00 H new ATOM 246 N CYS A 18 5.681 0.355 0.416 1.00 0.00 N ATOM 247 CA CYS A 18 5.838 -0.546 1.551 1.00 0.00 C ATOM 248 C CYS A 18 5.149 -1.882 1.285 1.00 0.00 C ATOM 249 O CYS A 18 5.184 -2.786 2.119 1.00 0.00 O ATOM 250 CB CYS A 18 5.266 0.092 2.818 1.00 0.00 C ATOM 251 SG CYS A 18 3.484 0.459 2.727 1.00 0.00 S ATOM 0 H CYS A 18 4.867 0.967 0.474 1.00 0.00 H new ATOM 0 HA CYS A 18 6.903 -0.729 1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.446 -0.575 3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.806 1.016 3.022 1.00 0.00 H new ATOM 0 HG CYS A 18 3.309 1.745 2.647 1.00 0.00 H new ATOM 256 N GLN A 19 4.523 -1.996 0.118 1.00 0.00 N ATOM 257 CA GLN A 19 3.825 -3.221 -0.257 1.00 0.00 C ATOM 258 C GLN A 19 2.950 -3.721 0.887 1.00 0.00 C ATOM 259 O GLN A 19 2.849 -4.924 1.125 1.00 0.00 O ATOM 260 CB GLN A 19 4.830 -4.303 -0.657 1.00 0.00 C ATOM 261 CG GLN A 19 5.764 -4.713 0.471 1.00 0.00 C ATOM 262 CD GLN A 19 6.576 -5.948 0.136 1.00 0.00 C ATOM 263 OE1 GLN A 19 6.052 -6.921 -0.408 1.00 0.00 O ATOM 264 NE2 GLN A 19 7.863 -5.916 0.459 1.00 0.00 N ATOM 0 H GLN A 19 4.485 -1.256 -0.583 1.00 0.00 H new ATOM 0 HA GLN A 19 3.183 -2.998 -1.109 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.286 -5.181 -1.005 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.424 -3.943 -1.497 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.440 -3.888 0.696 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.179 -4.900 1.372 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.256 -5.089 0.909 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.459 -6.718 0.257 1.00 0.00 H new ATOM 273 N ALA A 20 2.319 -2.789 1.594 1.00 0.00 N ATOM 274 CA ALA A 20 1.451 -3.135 2.712 1.00 0.00 C ATOM 275 C ALA A 20 0.008 -3.316 2.252 1.00 0.00 C ATOM 276 O ALA A 20 -0.406 -2.754 1.237 1.00 0.00 O ATOM 277 CB ALA A 20 1.532 -2.068 3.794 1.00 0.00 C ATOM 0 H ALA A 20 2.393 -1.788 1.412 1.00 0.00 H new ATOM 0 HA ALA A 20 1.795 -4.083 3.126 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.878 -2.340 4.623 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.559 -1.990 4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.217 -1.109 3.383 1.00 0.00 H new ATOM 283 N THR A 21 -0.754 -4.104 3.004 1.00 0.00 N ATOM 284 CA THR A 21 -2.150 -4.360 2.672 1.00 0.00 C ATOM 285 C THR A 21 -3.080 -3.454 3.471 1.00 0.00 C ATOM 286 O THR A 21 -2.884 -3.247 4.668 1.00 0.00 O ATOM 287 CB THR A 21 -2.530 -5.829 2.937 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.192 -6.187 4.282 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.816 -6.757 1.966 1.00 0.00 C ATOM 0 H THR A 21 -0.428 -4.576 3.847 1.00 0.00 H new ATOM 0 HA THR A 21 -2.266 -4.149 1.609 1.00 0.00 H new ATOM 0 HB THR A 21 -3.605 -5.935 2.792 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.438 -7.122 4.443 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.100 -7.789 2.173 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.097 -6.501 0.945 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.738 -6.647 2.084 1.00 0.00 H new ATOM 297 N PHE A 22 -4.094 -2.917 2.801 1.00 0.00 N ATOM 298 CA PHE A 22 -5.056 -2.032 3.449 1.00 0.00 C ATOM 299 C PHE A 22 -6.468 -2.603 3.356 1.00 0.00 C ATOM 300 O PHE A 22 -6.724 -3.533 2.593 1.00 0.00 O ATOM 301 CB PHE A 22 -5.012 -0.642 2.811 1.00 0.00 C ATOM 302 CG PHE A 22 -3.807 0.162 3.207 1.00 0.00 C ATOM 303 CD1 PHE A 22 -3.780 0.848 4.410 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.700 0.231 2.376 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.672 1.589 4.776 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.589 0.970 2.736 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.575 1.649 3.939 1.00 0.00 C ATOM 0 H PHE A 22 -4.271 -3.079 1.810 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.785 -1.949 4.502 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.027 -0.748 1.726 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.912 -0.094 3.090 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.634 0.803 5.069 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.706 -0.299 1.435 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.664 2.121 5.716 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.734 1.017 2.078 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.708 2.226 4.225 1.00 0.00 H new ATOM 317 N ASN A 23 -7.380 -2.038 4.140 1.00 0.00 N ATOM 318 CA ASN A 23 -8.767 -2.490 4.148 1.00 0.00 C ATOM 319 C ASN A 23 -9.579 -1.773 3.075 1.00 0.00 C ATOM 320 O ASN A 23 -10.244 -2.409 2.256 1.00 0.00 O ATOM 321 CB ASN A 23 -9.395 -2.252 5.523 1.00 0.00 C ATOM 322 CG ASN A 23 -8.863 -3.207 6.575 1.00 0.00 C ATOM 323 OD1 ASN A 23 -9.363 -4.321 6.727 1.00 0.00 O ATOM 324 ND2 ASN A 23 -7.845 -2.772 7.307 1.00 0.00 N ATOM 0 H ASN A 23 -7.184 -1.267 4.778 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.776 -3.558 3.932 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.200 -1.226 5.836 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.477 -2.363 5.449 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.445 -3.369 8.031 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.462 -1.840 7.146 1.00 0.00 H new ATOM 331 N LEU A 24 -9.520 -0.446 3.084 1.00 0.00 N ATOM 332 CA LEU A 24 -10.250 0.359 2.110 1.00 0.00 C ATOM 333 C LEU A 24 -9.315 0.877 1.022 1.00 0.00 C ATOM 334 O LEU A 24 -8.096 0.743 1.122 1.00 0.00 O ATOM 335 CB LEU A 24 -10.942 1.533 2.805 1.00 0.00 C ATOM 336 CG LEU A 24 -12.316 1.241 3.408 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.584 2.155 4.594 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.404 1.396 2.356 1.00 0.00 C ATOM 0 H LEU A 24 -8.975 0.096 3.755 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.004 -0.275 1.644 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.289 1.895 3.599 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.049 2.344 2.085 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.325 0.210 3.761 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.567 1.932 5.010 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.822 1.994 5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.556 3.194 4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.375 1.184 2.803 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.396 2.416 1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.221 0.699 1.538 1.00 0.00 H new ATOM 350 N ARG A 25 -9.895 1.469 -0.017 1.00 0.00 N ATOM 351 CA ARG A 25 -9.114 2.009 -1.123 1.00 0.00 C ATOM 352 C ARG A 25 -8.551 3.383 -0.773 1.00 0.00 C ATOM 353 O ARG A 25 -7.336 3.577 -0.736 1.00 0.00 O ATOM 354 CB ARG A 25 -9.975 2.105 -2.384 1.00 0.00 C ATOM 355 CG ARG A 25 -9.284 2.808 -3.541 1.00 0.00 C ATOM 356 CD ARG A 25 -10.190 2.896 -4.760 1.00 0.00 C ATOM 357 NE ARG A 25 -10.046 1.735 -5.634 1.00 0.00 N ATOM 358 CZ ARG A 25 -10.542 1.676 -6.865 1.00 0.00 C ATOM 359 NH1 ARG A 25 -11.210 2.706 -7.364 1.00 0.00 N ATOM 360 NH2 ARG A 25 -10.369 0.584 -7.599 1.00 0.00 N ATOM 0 H ARG A 25 -10.903 1.587 -0.116 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.281 1.332 -1.310 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.259 1.100 -2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.896 2.636 -2.145 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.987 3.811 -3.234 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.372 2.271 -3.802 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.227 2.979 -4.435 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.958 3.802 -5.320 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.537 0.925 -5.280 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.344 3.547 -6.803 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.590 2.658 -8.309 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.855 -0.210 -7.218 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.750 0.539 -8.544 1.00 0.00 H new ATOM 374 N LYS A 26 -9.443 4.334 -0.516 1.00 0.00 N ATOM 375 CA LYS A 26 -9.036 5.690 -0.168 1.00 0.00 C ATOM 376 C LYS A 26 -7.903 5.673 0.853 1.00 0.00 C ATOM 377 O LYS A 26 -7.122 6.621 0.944 1.00 0.00 O ATOM 378 CB LYS A 26 -10.227 6.474 0.389 1.00 0.00 C ATOM 379 CG LYS A 26 -10.617 6.068 1.799 1.00 0.00 C ATOM 380 CD LYS A 26 -11.644 4.949 1.793 1.00 0.00 C ATOM 381 CE LYS A 26 -13.021 5.457 1.393 1.00 0.00 C ATOM 382 NZ LYS A 26 -13.231 5.388 -0.079 1.00 0.00 N ATOM 0 H LYS A 26 -10.452 4.190 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.678 6.179 -1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.988 7.537 0.379 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.084 6.334 -0.270 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.730 5.746 2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.021 6.931 2.328 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.328 4.168 1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.696 4.496 2.783 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.786 4.867 1.897 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.140 6.487 1.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.180 6.345 -0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.494 4.793 -0.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -14.166 4.978 -0.277 1.00 0.00 H new ATOM 396 N HIS A 27 -7.819 4.590 1.620 1.00 0.00 N ATOM 397 CA HIS A 27 -6.780 4.450 2.633 1.00 0.00 C ATOM 398 C HIS A 27 -5.399 4.375 1.989 1.00 0.00 C ATOM 399 O HIS A 27 -4.440 4.972 2.480 1.00 0.00 O ATOM 400 CB HIS A 27 -7.029 3.201 3.480 1.00 0.00 C ATOM 401 CG HIS A 27 -7.879 3.455 4.686 1.00 0.00 C ATOM 402 ND1 HIS A 27 -7.669 2.834 5.899 1.00 0.00 N ATOM 403 CD2 HIS A 27 -8.946 4.269 4.862 1.00 0.00 C ATOM 404 CE1 HIS A 27 -8.571 3.254 6.768 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.358 4.126 6.164 1.00 0.00 N ATOM 0 H HIS A 27 -8.458 3.797 1.559 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.814 5.329 3.276 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.508 2.442 2.861 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.071 2.792 3.801 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.391 4.912 4.117 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.651 2.938 7.798 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.144 4.614 6.595 1.00 0.00 H new ATOM 413 N LEU A 28 -5.305 3.638 0.887 1.00 0.00 N ATOM 414 CA LEU A 28 -4.041 3.485 0.176 1.00 0.00 C ATOM 415 C LEU A 28 -3.572 4.819 -0.395 1.00 0.00 C ATOM 416 O LEU A 28 -2.487 5.299 -0.065 1.00 0.00 O ATOM 417 CB LEU A 28 -4.188 2.460 -0.950 1.00 0.00 C ATOM 418 CG LEU A 28 -3.105 2.487 -2.029 1.00 0.00 C ATOM 419 CD1 LEU A 28 -1.747 2.156 -1.431 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.446 1.518 -3.152 1.00 0.00 C ATOM 0 H LEU A 28 -6.089 3.138 0.467 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.294 3.132 0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.207 1.464 -0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.155 2.614 -1.430 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.060 3.493 -2.446 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.989 2.180 -2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.499 2.889 -0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.778 1.161 -0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.664 1.551 -3.911 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.520 0.507 -2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.399 1.801 -3.600 1.00 0.00 H new ATOM 432 N ILE A 29 -4.396 5.414 -1.250 1.00 0.00 N ATOM 433 CA ILE A 29 -4.067 6.695 -1.863 1.00 0.00 C ATOM 434 C ILE A 29 -3.594 7.699 -0.818 1.00 0.00 C ATOM 435 O ILE A 29 -2.523 8.291 -0.952 1.00 0.00 O ATOM 436 CB ILE A 29 -5.273 7.285 -2.618 1.00 0.00 C ATOM 437 CG1 ILE A 29 -5.714 6.340 -3.737 1.00 0.00 C ATOM 438 CG2 ILE A 29 -4.927 8.656 -3.179 1.00 0.00 C ATOM 439 CD1 ILE A 29 -6.694 5.281 -3.284 1.00 0.00 C ATOM 0 H ILE A 29 -5.297 5.029 -1.534 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.262 6.507 -2.573 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.101 7.399 -1.918 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.168 6.925 -4.537 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.834 5.853 -4.158 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.789 9.060 -3.710 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.657 9.326 -2.362 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.087 8.566 -3.867 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.962 4.648 -4.130 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.236 4.671 -2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.591 5.760 -2.890 1.00 0.00 H new ATOM 451 N GLN A 30 -4.399 7.884 0.223 1.00 0.00 N ATOM 452 CA GLN A 30 -4.062 8.817 1.292 1.00 0.00 C ATOM 453 C GLN A 30 -2.752 8.421 1.966 1.00 0.00 C ATOM 454 O GLN A 30 -1.954 9.279 2.346 1.00 0.00 O ATOM 455 CB GLN A 30 -5.187 8.867 2.327 1.00 0.00 C ATOM 456 CG GLN A 30 -5.006 9.959 3.370 1.00 0.00 C ATOM 457 CD GLN A 30 -4.104 9.532 4.511 1.00 0.00 C ATOM 458 OE1 GLN A 30 -4.239 8.431 5.045 1.00 0.00 O ATOM 459 NE2 GLN A 30 -3.177 10.404 4.892 1.00 0.00 N ATOM 0 H GLN A 30 -5.288 7.401 0.349 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.939 9.807 0.852 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.136 9.021 1.813 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.250 7.902 2.830 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.588 10.846 2.893 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.981 10.241 3.768 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.101 11.306 4.421 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.542 10.172 5.655 1.00 0.00 H new ATOM 468 N HIS A 31 -2.537 7.118 2.112 1.00 0.00 N ATOM 469 CA HIS A 31 -1.324 6.608 2.741 1.00 0.00 C ATOM 470 C HIS A 31 -0.094 6.951 1.905 1.00 0.00 C ATOM 471 O HIS A 31 0.903 7.449 2.427 1.00 0.00 O ATOM 472 CB HIS A 31 -1.420 5.094 2.932 1.00 0.00 C ATOM 473 CG HIS A 31 -0.088 4.408 2.954 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.738 4.405 4.057 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.557 3.698 1.999 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.836 3.724 3.780 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.751 3.284 2.537 1.00 0.00 N ATOM 0 H HIS A 31 -3.187 6.395 1.803 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.223 7.083 3.717 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.942 4.886 3.866 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.024 4.672 2.129 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.534 4.858 4.948 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.199 3.495 1.000 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.662 3.556 4.455 1.00 0.00 H new ATOM 485 N GLN A 32 -0.173 6.679 0.607 1.00 0.00 N ATOM 486 CA GLN A 32 0.935 6.958 -0.300 1.00 0.00 C ATOM 487 C GLN A 32 1.646 8.249 0.090 1.00 0.00 C ATOM 488 O GLN A 32 2.873 8.335 0.037 1.00 0.00 O ATOM 489 CB GLN A 32 0.430 7.055 -1.741 1.00 0.00 C ATOM 490 CG GLN A 32 0.346 5.712 -2.448 1.00 0.00 C ATOM 491 CD GLN A 32 -0.404 5.791 -3.763 1.00 0.00 C ATOM 492 OE1 GLN A 32 -0.542 6.865 -4.349 1.00 0.00 O ATOM 493 NE2 GLN A 32 -0.894 4.651 -4.234 1.00 0.00 N ATOM 0 H GLN A 32 -0.991 6.266 0.160 1.00 0.00 H new ATOM 0 HA GLN A 32 1.647 6.136 -0.227 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.557 7.519 -1.741 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.091 7.713 -2.305 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.353 5.338 -2.631 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.148 4.992 -1.795 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.756 3.784 -3.715 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.408 4.642 -5.115 1.00 0.00 H new ATOM 502 N LYS A 33 0.868 9.252 0.483 1.00 0.00 N ATOM 503 CA LYS A 33 1.423 10.539 0.884 1.00 0.00 C ATOM 504 C LYS A 33 2.625 10.352 1.805 1.00 0.00 C ATOM 505 O LYS A 33 3.686 10.935 1.585 1.00 0.00 O ATOM 506 CB LYS A 33 0.356 11.381 1.587 1.00 0.00 C ATOM 507 CG LYS A 33 -0.731 11.888 0.654 1.00 0.00 C ATOM 508 CD LYS A 33 -1.536 13.008 1.291 1.00 0.00 C ATOM 509 CE LYS A 33 -2.523 13.615 0.307 1.00 0.00 C ATOM 510 NZ LYS A 33 -2.786 15.052 0.599 1.00 0.00 N ATOM 0 H LYS A 33 -0.149 9.198 0.532 1.00 0.00 H new ATOM 0 HA LYS A 33 1.754 11.058 -0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.103 10.786 2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.836 12.233 2.069 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.280 12.244 -0.272 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.396 11.066 0.389 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.074 12.623 2.157 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.860 13.782 1.654 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.133 13.516 -0.706 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.460 13.060 0.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.464 15.429 -0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.182 15.145 1.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.896 15.587 0.539 1.00 0.00 H new ATOM 524 N THR A 34 2.451 9.531 2.837 1.00 0.00 N ATOM 525 CA THR A 34 3.521 9.266 3.791 1.00 0.00 C ATOM 526 C THR A 34 4.851 9.052 3.079 1.00 0.00 C ATOM 527 O THR A 34 5.903 9.465 3.569 1.00 0.00 O ATOM 528 CB THR A 34 3.209 8.030 4.655 1.00 0.00 C ATOM 529 OG1 THR A 34 3.135 6.862 3.830 1.00 0.00 O ATOM 530 CG2 THR A 34 1.898 8.211 5.405 1.00 0.00 C ATOM 0 H THR A 34 1.579 9.039 3.033 1.00 0.00 H new ATOM 0 HA THR A 34 3.594 10.142 4.436 1.00 0.00 H new ATOM 0 HB THR A 34 4.012 7.910 5.382 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.288 6.862 3.338 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.699 7.325 6.008 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.968 9.084 6.054 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.087 8.353 4.691 1.00 0.00 H new ATOM 538 N HIS A 35 4.799 8.404 1.919 1.00 0.00 N ATOM 539 CA HIS A 35 6.002 8.136 1.138 1.00 0.00 C ATOM 540 C HIS A 35 6.457 9.388 0.395 1.00 0.00 C ATOM 541 O HIS A 35 7.651 9.593 0.179 1.00 0.00 O ATOM 542 CB HIS A 35 5.748 7.002 0.144 1.00 0.00 C ATOM 543 CG HIS A 35 5.404 5.699 0.797 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.108 5.183 1.865 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.423 4.806 0.528 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.576 4.029 2.223 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.552 3.777 1.428 1.00 0.00 N ATOM 0 H HIS A 35 3.937 8.055 1.499 1.00 0.00 H new ATOM 0 HA HIS A 35 6.793 7.836 1.825 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.936 7.290 -0.523 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.635 6.866 -0.474 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.914 5.624 2.309 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.678 4.888 -0.249 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.920 3.398 3.029 1.00 0.00 H new