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 130:sc= -0.828 USER MOD Set 1.2: A 16 CYS SG : rot -65:sc= -1.72 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -4.07! X(o=-9.5!,f=-9.2) USER MOD Set 1.4: A 30 GLN : amide:sc= -0.473 K(o=-9.5,f=-11!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -2.37! C(o=-9.5!,f=-11!) USER MOD Set 2.1: A 22 GLN : amide:sc= 0 X(o=-1.3,f=-1.3) USER MOD Set 2.2: A 25 CYS SG : rot 180:sc= -1.34 USER MOD Single : A 14 ASN : amide:sc= -1.64! C(o=-1.6!,f=-0.75!) 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+ -118:sc= -1.75 (180deg=-3.41!) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.446 -8.159 -0.509 1.00 0.00 N ATOM 111 CA PRO A 10 -9.036 -7.001 0.290 1.00 0.00 C ATOM 112 C PRO A 10 -7.723 -6.397 -0.197 1.00 0.00 C ATOM 113 O PRO A 10 -7.014 -6.996 -1.007 1.00 0.00 O ATOM 114 CB PRO A 10 -8.868 -7.582 1.696 1.00 0.00 C ATOM 115 CG PRO A 10 -8.576 -9.026 1.477 1.00 0.00 C ATOM 116 CD PRO A 10 -9.339 -9.420 0.243 1.00 0.00 C ATOM 0 HA PRO A 10 -9.761 -6.189 0.233 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.056 -7.091 2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.771 -7.447 2.291 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.507 -9.192 1.345 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.887 -9.622 2.335 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.812 -10.185 -0.328 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.320 -9.825 0.490 1.00 0.00 H new ATOM 124 N LEU A 11 -7.404 -5.207 0.301 1.00 0.00 N ATOM 125 CA LEU A 11 -6.175 -4.521 -0.083 1.00 0.00 C ATOM 126 C LEU A 11 -5.064 -4.788 0.927 1.00 0.00 C ATOM 127 O LEU A 11 -5.034 -4.192 2.004 1.00 0.00 O ATOM 128 CB LEU A 11 -6.422 -3.017 -0.201 1.00 0.00 C ATOM 129 CG LEU A 11 -7.684 -2.601 -0.959 1.00 0.00 C ATOM 130 CD1 LEU A 11 -8.927 -3.102 -0.240 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.734 -1.089 -1.123 1.00 0.00 C ATOM 0 H LEU A 11 -7.979 -4.697 0.971 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.860 -4.908 -1.052 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.471 -2.597 0.804 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.561 -2.565 -0.694 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.655 -3.053 -1.950 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.815 -2.797 -0.793 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.896 -4.190 -0.175 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.962 -2.679 0.764 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.638 -0.811 -1.664 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.740 -0.616 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.860 -0.754 -1.682 1.00 0.00 H new ATOM 143 N VAL A 12 -4.150 -5.686 0.572 1.00 0.00 N ATOM 144 CA VAL A 12 -3.035 -6.029 1.446 1.00 0.00 C ATOM 145 C VAL A 12 -1.699 -5.767 0.761 1.00 0.00 C ATOM 146 O VAL A 12 -1.518 -6.087 -0.414 1.00 0.00 O ATOM 147 CB VAL A 12 -3.096 -7.506 1.881 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.599 -8.377 0.740 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.732 -7.976 2.361 1.00 0.00 C ATOM 0 H VAL A 12 -4.160 -6.189 -0.315 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.118 -5.395 2.328 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.797 -7.595 2.711 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.636 -9.417 1.065 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.598 -8.053 0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.924 -8.287 -0.111 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.793 -9.021 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.007 -7.875 1.553 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.416 -7.370 3.210 1.00 0.00 H new ATOM 159 N CYS A 13 -0.764 -5.183 1.504 1.00 0.00 N ATOM 160 CA CYS A 13 0.557 -4.877 0.969 1.00 0.00 C ATOM 161 C CYS A 13 1.318 -6.157 0.634 1.00 0.00 C ATOM 162 O CYS A 13 1.607 -6.967 1.513 1.00 0.00 O ATOM 163 CB CYS A 13 1.356 -4.044 1.973 1.00 0.00 C ATOM 164 SG CYS A 13 2.964 -3.463 1.344 1.00 0.00 S ATOM 0 H CYS A 13 -0.897 -4.912 2.478 1.00 0.00 H new ATOM 0 HA CYS A 13 0.426 -4.302 0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.760 -3.181 2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.523 -4.639 2.871 1.00 0.00 H new ATOM 0 HG CYS A 13 3.078 -2.186 1.557 1.00 0.00 H new ATOM 169 N ASN A 14 1.639 -6.330 -0.644 1.00 0.00 N ATOM 170 CA ASN A 14 2.366 -7.511 -1.096 1.00 0.00 C ATOM 171 C ASN A 14 3.816 -7.471 -0.624 1.00 0.00 C ATOM 172 O ASN A 14 4.538 -8.463 -0.720 1.00 0.00 O ATOM 173 CB ASN A 14 2.317 -7.613 -2.622 1.00 0.00 C ATOM 174 CG ASN A 14 2.789 -8.963 -3.127 1.00 0.00 C ATOM 175 OD1 ASN A 14 3.906 -9.391 -2.836 1.00 0.00 O ATOM 176 ND2 ASN A 14 1.937 -9.640 -3.889 1.00 0.00 N ATOM 0 H ASN A 14 1.407 -5.668 -1.385 1.00 0.00 H new ATOM 0 HA ASN A 14 1.886 -8.389 -0.664 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.297 -7.437 -2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.937 -6.829 -3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.199 -10.554 -4.259 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.021 -9.246 -4.104 1.00 0.00 H new ATOM 183 N GLU A 15 4.235 -6.317 -0.113 1.00 0.00 N ATOM 184 CA GLU A 15 5.599 -6.148 0.374 1.00 0.00 C ATOM 185 C GLU A 15 5.744 -6.701 1.788 1.00 0.00 C ATOM 186 O GLU A 15 6.705 -7.408 2.096 1.00 0.00 O ATOM 187 CB GLU A 15 5.994 -4.670 0.349 1.00 0.00 C ATOM 188 CG GLU A 15 5.707 -3.986 -0.977 1.00 0.00 C ATOM 189 CD GLU A 15 6.876 -4.067 -1.940 1.00 0.00 C ATOM 190 OE1 GLU A 15 8.032 -4.084 -1.470 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.633 -4.113 -3.164 1.00 0.00 O ATOM 0 H GLU A 15 3.650 -5.486 -0.026 1.00 0.00 H new ATOM 0 HA GLU A 15 6.265 -6.705 -0.285 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.460 -4.146 1.142 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.058 -4.583 0.570 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.831 -4.444 -1.436 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.462 -2.939 -0.796 1.00 0.00 H new ATOM 198 N CYS A 16 4.784 -6.374 2.646 1.00 0.00 N ATOM 199 CA CYS A 16 4.803 -6.836 4.029 1.00 0.00 C ATOM 200 C CYS A 16 3.620 -7.759 4.311 1.00 0.00 C ATOM 201 O CYS A 16 3.746 -8.741 5.041 1.00 0.00 O ATOM 202 CB CYS A 16 4.774 -5.644 4.987 1.00 0.00 C ATOM 203 SG CYS A 16 3.270 -4.624 4.860 1.00 0.00 S ATOM 0 H CYS A 16 3.982 -5.790 2.408 1.00 0.00 H new ATOM 0 HA CYS A 16 5.724 -7.397 4.186 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.866 -6.011 6.009 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.644 -5.016 4.794 1.00 0.00 H new ATOM 0 HG CYS A 16 3.224 -4.063 3.688 1.00 0.00 H new ATOM 208 N GLY A 17 2.471 -7.434 3.726 1.00 0.00 N ATOM 209 CA GLY A 17 1.283 -8.243 3.926 1.00 0.00 C ATOM 210 C GLY A 17 0.313 -7.615 4.907 1.00 0.00 C ATOM 211 O GLY A 17 -0.274 -8.306 5.740 1.00 0.00 O ATOM 0 H GLY A 17 2.342 -6.626 3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.783 -8.391 2.969 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.575 -9.229 4.289 1.00 0.00 H new ATOM 215 N LYS A 18 0.144 -6.301 4.810 1.00 0.00 N ATOM 216 CA LYS A 18 -0.762 -5.578 5.696 1.00 0.00 C ATOM 217 C LYS A 18 -2.050 -5.206 4.970 1.00 0.00 C ATOM 218 O LYS A 18 -2.027 -4.487 3.970 1.00 0.00 O ATOM 219 CB LYS A 18 -0.083 -4.316 6.233 1.00 0.00 C ATOM 220 CG LYS A 18 -0.611 -3.870 7.586 1.00 0.00 C ATOM 221 CD LYS A 18 0.034 -2.570 8.035 1.00 0.00 C ATOM 222 CE LYS A 18 1.321 -2.822 8.805 1.00 0.00 C ATOM 223 NZ LYS A 18 1.068 -3.023 10.258 1.00 0.00 N ATOM 0 H LYS A 18 0.623 -5.714 4.127 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.013 -6.232 6.531 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.989 -4.496 6.312 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.218 -3.507 5.515 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.692 -3.741 7.531 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.420 -4.647 8.326 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.245 -1.948 7.165 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.663 -2.014 8.662 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.821 -3.701 8.399 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.997 -1.978 8.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.970 -3.192 10.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.614 -2.174 10.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.443 -3.844 10.391 1.00 0.00 H new ATOM 237 N THR A 19 -3.175 -5.697 5.481 1.00 0.00 N ATOM 238 CA THR A 19 -4.474 -5.416 4.882 1.00 0.00 C ATOM 239 C THR A 19 -4.945 -4.008 5.228 1.00 0.00 C ATOM 240 O THR A 19 -4.491 -3.413 6.206 1.00 0.00 O ATOM 241 CB THR A 19 -5.537 -6.430 5.344 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.726 -6.330 6.760 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.127 -7.849 4.981 1.00 0.00 C ATOM 0 H THR A 19 -3.212 -6.292 6.309 1.00 0.00 H new ATOM 0 HA THR A 19 -4.350 -5.499 3.802 1.00 0.00 H new ATOM 0 HB THR A 19 -6.473 -6.199 4.835 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.405 -6.977 7.046 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.894 -8.547 5.318 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.013 -7.929 3.900 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.180 -8.089 5.465 1.00 0.00 H new ATOM 251 N PHE A 20 -5.860 -3.480 4.421 1.00 0.00 N ATOM 252 CA PHE A 20 -6.393 -2.141 4.642 1.00 0.00 C ATOM 253 C PHE A 20 -7.866 -2.070 4.248 1.00 0.00 C ATOM 254 O PHE A 20 -8.266 -2.590 3.206 1.00 0.00 O ATOM 255 CB PHE A 20 -5.590 -1.111 3.845 1.00 0.00 C ATOM 256 CG PHE A 20 -4.151 -1.016 4.267 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.195 -1.847 3.706 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.756 -0.096 5.224 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.870 -1.762 4.091 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.433 -0.006 5.613 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.489 -0.841 5.047 1.00 0.00 C ATOM 0 H PHE A 20 -6.248 -3.959 3.608 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.308 -1.914 5.705 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.634 -1.368 2.787 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.058 -0.133 3.955 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.488 -2.570 2.959 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.490 0.558 5.671 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.134 -2.415 3.645 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.137 0.717 6.359 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.455 -0.774 5.352 1.00 0.00 H new ATOM 271 N ARG A 21 -8.667 -1.424 5.089 1.00 0.00 N ATOM 272 CA ARG A 21 -10.095 -1.286 4.830 1.00 0.00 C ATOM 273 C ARG A 21 -10.350 -0.281 3.712 1.00 0.00 C ATOM 274 O ARG A 21 -11.278 -0.442 2.920 1.00 0.00 O ATOM 275 CB ARG A 21 -10.825 -0.848 6.101 1.00 0.00 C ATOM 276 CG ARG A 21 -10.433 0.540 6.581 1.00 0.00 C ATOM 277 CD ARG A 21 -11.497 1.136 7.489 1.00 0.00 C ATOM 278 NE ARG A 21 -11.162 2.496 7.904 1.00 0.00 N ATOM 279 CZ ARG A 21 -10.383 2.776 8.943 1.00 0.00 C ATOM 280 NH1 ARG A 21 -9.860 1.796 9.667 1.00 0.00 N ATOM 281 NH2 ARG A 21 -10.125 4.039 9.258 1.00 0.00 N ATOM 0 H ARG A 21 -8.351 -0.988 5.955 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.477 -2.257 4.516 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -11.899 -0.870 5.919 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.621 -1.568 6.893 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.485 0.487 7.116 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.278 1.193 5.722 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.455 1.141 6.970 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.615 0.506 8.371 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.547 3.273 7.367 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.055 0.824 9.427 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.262 2.014 10.464 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.525 4.795 8.702 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.527 4.254 10.056 1.00 0.00 H new ATOM 295 N GLN A 22 -9.520 0.756 3.654 1.00 0.00 N ATOM 296 CA GLN A 22 -9.657 1.788 2.633 1.00 0.00 C ATOM 297 C GLN A 22 -8.651 1.577 1.507 1.00 0.00 C ATOM 298 O GLN A 22 -7.788 0.703 1.588 1.00 0.00 O ATOM 299 CB GLN A 22 -9.467 3.174 3.251 1.00 0.00 C ATOM 300 CG GLN A 22 -10.529 3.535 4.276 1.00 0.00 C ATOM 301 CD GLN A 22 -10.738 5.032 4.398 1.00 0.00 C ATOM 302 OE1 GLN A 22 -9.853 5.759 4.849 1.00 0.00 O ATOM 303 NE2 GLN A 22 -11.914 5.500 3.995 1.00 0.00 N ATOM 0 H GLN A 22 -8.746 0.904 4.302 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.661 1.719 2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.486 3.220 3.725 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.472 3.920 2.457 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.471 3.062 3.999 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.243 3.132 5.247 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.619 4.861 3.628 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.112 6.499 4.053 1.00 0.00 H new ATOM 312 N SER A 23 -8.769 2.383 0.456 1.00 0.00 N ATOM 313 CA SER A 23 -7.871 2.281 -0.689 1.00 0.00 C ATOM 314 C SER A 23 -6.681 3.222 -0.531 1.00 0.00 C ATOM 315 O SER A 23 -5.544 2.860 -0.834 1.00 0.00 O ATOM 316 CB SER A 23 -8.623 2.603 -1.982 1.00 0.00 C ATOM 317 OG SER A 23 -9.835 1.872 -2.063 1.00 0.00 O ATOM 0 H SER A 23 -9.477 3.113 0.374 1.00 0.00 H new ATOM 0 HA SER A 23 -7.498 1.258 -0.739 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.835 3.671 -2.026 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.994 2.367 -2.840 1.00 0.00 H new ATOM 0 HG SER A 23 -10.297 2.097 -2.897 1.00 0.00 H new ATOM 323 N SER A 24 -6.952 4.434 -0.056 1.00 0.00 N ATOM 324 CA SER A 24 -5.904 5.430 0.139 1.00 0.00 C ATOM 325 C SER A 24 -4.923 4.983 1.218 1.00 0.00 C ATOM 326 O SER A 24 -3.729 5.273 1.145 1.00 0.00 O ATOM 327 CB SER A 24 -6.519 6.779 0.518 1.00 0.00 C ATOM 328 OG SER A 24 -5.536 7.659 1.036 1.00 0.00 O ATOM 0 H SER A 24 -7.887 4.750 0.201 1.00 0.00 H new ATOM 0 HA SER A 24 -5.359 5.538 -0.799 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.988 7.227 -0.358 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.304 6.629 1.259 1.00 0.00 H new ATOM 0 HG SER A 24 -5.953 8.515 1.269 1.00 0.00 H new ATOM 334 N CYS A 25 -5.436 4.276 2.218 1.00 0.00 N ATOM 335 CA CYS A 25 -4.607 3.788 3.315 1.00 0.00 C ATOM 336 C CYS A 25 -3.447 2.950 2.787 1.00 0.00 C ATOM 337 O CYS A 25 -2.283 3.334 2.911 1.00 0.00 O ATOM 338 CB CYS A 25 -5.447 2.962 4.289 1.00 0.00 C ATOM 339 SG CYS A 25 -6.567 3.944 5.314 1.00 0.00 S ATOM 0 H CYS A 25 -6.422 4.027 2.292 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.199 4.651 3.841 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.032 2.237 3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.779 2.396 4.939 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.236 3.157 6.103 1.00 0.00 H new ATOM 345 N LEU A 26 -3.771 1.803 2.201 1.00 0.00 N ATOM 346 CA LEU A 26 -2.756 0.908 1.656 1.00 0.00 C ATOM 347 C LEU A 26 -1.725 1.685 0.844 1.00 0.00 C ATOM 348 O LEU A 26 -0.527 1.623 1.120 1.00 0.00 O ATOM 349 CB LEU A 26 -3.409 -0.163 0.781 1.00 0.00 C ATOM 350 CG LEU A 26 -2.453 -1.066 0.000 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.585 -1.874 0.952 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.230 -1.988 -0.929 1.00 0.00 C ATOM 0 H LEU A 26 -4.729 1.470 2.091 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.246 0.426 2.490 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.033 -0.792 1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.072 0.331 0.071 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.802 -0.436 -0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.911 -2.511 0.379 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.001 -1.197 1.576 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.219 -2.494 1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.534 -2.623 -1.477 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.905 -2.611 -0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.808 -1.391 -1.634 1.00 0.00 H new ATOM 364 N SER A 27 -2.199 2.419 -0.158 1.00 0.00 N ATOM 365 CA SER A 27 -1.318 3.207 -1.012 1.00 0.00 C ATOM 366 C SER A 27 -0.423 4.117 -0.176 1.00 0.00 C ATOM 367 O SER A 27 0.802 4.080 -0.292 1.00 0.00 O ATOM 368 CB SER A 27 -2.140 4.044 -1.994 1.00 0.00 C ATOM 369 OG SER A 27 -1.300 4.733 -2.904 1.00 0.00 O ATOM 0 H SER A 27 -3.188 2.484 -0.398 1.00 0.00 H new ATOM 0 HA SER A 27 -0.685 2.519 -1.573 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.824 3.398 -2.544 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.751 4.760 -1.444 1.00 0.00 H new ATOM 0 HG SER A 27 -1.849 5.259 -3.522 1.00 0.00 H new ATOM 375 N LYS A 28 -1.044 4.935 0.667 1.00 0.00 N ATOM 376 CA LYS A 28 -0.306 5.855 1.525 1.00 0.00 C ATOM 377 C LYS A 28 0.652 5.097 2.438 1.00 0.00 C ATOM 378 O LYS A 28 1.514 5.695 3.082 1.00 0.00 O ATOM 379 CB LYS A 28 -1.276 6.690 2.364 1.00 0.00 C ATOM 380 CG LYS A 28 -0.595 7.493 3.460 1.00 0.00 C ATOM 381 CD LYS A 28 -0.488 6.697 4.749 1.00 0.00 C ATOM 382 CE LYS A 28 -1.764 6.793 5.572 1.00 0.00 C ATOM 383 NZ LYS A 28 -2.684 5.653 5.302 1.00 0.00 N ATOM 0 H LYS A 28 -2.057 4.980 0.775 1.00 0.00 H new ATOM 0 HA LYS A 28 0.278 6.519 0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.817 7.372 1.708 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.015 6.028 2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.401 7.789 3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.156 8.410 3.643 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.282 5.652 4.516 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.353 7.065 5.336 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.512 6.813 6.632 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.272 7.731 5.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.576 6.013 4.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.241 5.003 4.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.879 5.147 6.189 1.00 0.00 H new ATOM 397 N HIS A 29 0.495 3.778 2.489 1.00 0.00 N ATOM 398 CA HIS A 29 1.348 2.939 3.322 1.00 0.00 C ATOM 399 C HIS A 29 2.493 2.348 2.506 1.00 0.00 C ATOM 400 O HIS A 29 3.615 2.221 2.995 1.00 0.00 O ATOM 401 CB HIS A 29 0.529 1.816 3.960 1.00 0.00 C ATOM 402 CG HIS A 29 1.318 0.569 4.215 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.702 0.166 5.477 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.793 -0.368 3.362 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.381 -0.963 5.388 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.451 -1.309 4.115 1.00 0.00 N ATOM 0 H HIS A 29 -0.215 3.268 1.963 1.00 0.00 H new ATOM 0 HA HIS A 29 1.771 3.563 4.109 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.113 2.172 4.903 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.313 1.577 3.310 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.676 -0.374 2.288 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.807 -1.511 6.216 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.918 -2.140 3.751 1.00 0.00 H new ATOM 414 N GLN A 30 2.201 1.987 1.260 1.00 0.00 N ATOM 415 CA GLN A 30 3.207 1.408 0.377 1.00 0.00 C ATOM 416 C GLN A 30 4.426 2.318 0.270 1.00 0.00 C ATOM 417 O GLN A 30 5.559 1.845 0.182 1.00 0.00 O ATOM 418 CB GLN A 30 2.615 1.163 -1.012 1.00 0.00 C ATOM 419 CG GLN A 30 1.610 0.024 -1.053 1.00 0.00 C ATOM 420 CD GLN A 30 2.259 -1.318 -1.327 1.00 0.00 C ATOM 421 OE1 GLN A 30 3.469 -1.404 -1.536 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.455 -2.376 -1.328 1.00 0.00 N ATOM 0 H GLN A 30 1.277 2.085 0.840 1.00 0.00 H new ATOM 0 HA GLN A 30 3.524 0.456 0.803 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.131 2.076 -1.358 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.424 0.948 -1.710 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.079 -0.021 -0.102 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.867 0.228 -1.824 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.458 -2.259 -1.150 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.835 -3.305 -1.507 1.00 0.00 H new ATOM 431 N ARG A 31 4.186 3.625 0.278 1.00 0.00 N ATOM 432 CA ARG A 31 5.264 4.601 0.181 1.00 0.00 C ATOM 433 C ARG A 31 6.375 4.285 1.178 1.00 0.00 C ATOM 434 O ARG A 31 7.521 4.698 0.996 1.00 0.00 O ATOM 435 CB ARG A 31 4.728 6.012 0.428 1.00 0.00 C ATOM 436 CG ARG A 31 3.886 6.131 1.688 1.00 0.00 C ATOM 437 CD ARG A 31 3.487 7.574 1.957 1.00 0.00 C ATOM 438 NE ARG A 31 2.729 8.148 0.848 1.00 0.00 N ATOM 439 CZ ARG A 31 2.595 9.454 0.649 1.00 0.00 C ATOM 440 NH1 ARG A 31 3.164 10.317 1.478 1.00 0.00 N ATOM 441 NH2 ARG A 31 1.889 9.900 -0.383 1.00 0.00 N ATOM 0 H ARG A 31 3.254 4.032 0.351 1.00 0.00 H new ATOM 0 HA ARG A 31 5.678 4.549 -0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.568 6.704 0.495 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.129 6.320 -0.429 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.991 5.517 1.588 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.445 5.742 2.539 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.889 7.621 2.867 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.382 8.171 2.132 1.00 0.00 H new ATOM 0 HE ARG A 31 2.278 7.511 0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.707 9.979 2.272 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.059 11.319 1.322 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.449 9.239 -1.024 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.786 10.903 -0.535 1.00 0.00 H new ATOM 455 N ILE A 32 6.028 3.552 2.230 1.00 0.00 N ATOM 456 CA ILE A 32 6.995 3.181 3.255 1.00 0.00 C ATOM 457 C ILE A 32 8.061 2.247 2.692 1.00 0.00 C ATOM 458 O ILE A 32 9.225 2.303 3.093 1.00 0.00 O ATOM 459 CB ILE A 32 6.311 2.498 4.454 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.979 1.043 4.118 1.00 0.00 C ATOM 461 CG2 ILE A 32 5.053 3.257 4.849 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.192 0.337 5.200 1.00 0.00 C ATOM 0 H ILE A 32 5.084 3.203 2.395 1.00 0.00 H new ATOM 0 HA ILE A 32 7.466 4.104 3.594 1.00 0.00 H new ATOM 0 HB ILE A 32 6.998 2.508 5.300 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.410 1.014 3.189 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.907 0.499 3.941 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.581 2.762 5.698 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.316 4.278 5.125 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.360 3.275 4.008 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.992 -0.690 4.894 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.768 0.334 6.126 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.248 0.857 5.362 1.00 0.00 H new ATOM 474 N HIS A 33 7.657 1.390 1.760 1.00 0.00 N ATOM 475 CA HIS A 33 8.579 0.445 1.139 1.00 0.00 C ATOM 476 C HIS A 33 9.214 1.047 -0.111 1.00 0.00 C ATOM 477 O HIS A 33 10.413 0.897 -0.343 1.00 0.00 O ATOM 478 CB HIS A 33 7.850 -0.850 0.782 1.00 0.00 C ATOM 479 CG HIS A 33 7.085 -1.442 1.926 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.694 -1.966 3.047 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.754 -1.591 2.119 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.770 -2.412 3.879 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.584 -2.196 3.340 1.00 0.00 N ATOM 0 H HIS A 33 6.698 1.330 1.418 1.00 0.00 H new ATOM 0 HA HIS A 33 9.370 0.222 1.855 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.163 -0.655 -0.042 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.577 -1.580 0.425 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.700 -2.003 3.208 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.971 -1.290 1.439 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.953 -2.875 4.837 1.00 0.00 H new