USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 26 HIS :FLIP no HE2:sc= -0.959 F(o=-6.3!,f=-0.58) USER MOD Set 1.2: A 27 CYS SG : rot 117:sc= 0.382 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 18 THR OG1 : rot 58:sc= 0.253 USER MOD Single : A 19 LYS NZ :NH3+ 154:sc= 0.248 (180deg=0.0569) USER MOD Single : A 20 CYS SG : rot 180:sc= -2.23 USER MOD Single : A 23 GLN :FLIP amide:sc= -2.7 F(o=-4.1!,f=-2.7) USER MOD Single : A 28 ASN : amide:sc= -7.56! C(o=-7.6!,f=-15!) USER MOD Single : A 35 ASN : amide:sc= -2.12! C(o=-2.1!,f=-11!) USER MOD Single : A 36 GLN : amide:sc=-0.00802 K(o=-0.008,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -12.252 5.326 1.199 1.00 0.00 N ATOM 110 CA LEU A 9 -11.467 6.587 1.081 1.00 0.00 C ATOM 111 C LEU A 9 -10.492 6.692 2.256 1.00 0.00 C ATOM 112 O LEU A 9 -10.748 6.193 3.334 1.00 0.00 O ATOM 113 CB LEU A 9 -12.420 7.785 1.099 1.00 0.00 C ATOM 114 CG LEU A 9 -13.546 7.556 0.090 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.459 8.783 0.058 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.945 7.333 -1.300 1.00 0.00 C ATOM 0 HA LEU A 9 -10.909 6.582 0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.834 7.919 2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.878 8.698 0.854 1.00 0.00 H new ATOM 0 HG LEU A 9 -14.124 6.680 0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.262 8.620 -0.661 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -14.886 8.945 1.048 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.881 9.659 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.746 7.170 -2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.368 8.210 -1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.293 6.460 -1.279 1.00 0.00 H new ATOM 128 N GLY A 10 -9.376 7.338 2.057 1.00 0.00 N ATOM 129 CA GLY A 10 -8.383 7.466 3.161 1.00 0.00 C ATOM 130 C GLY A 10 -7.461 6.245 3.164 1.00 0.00 C ATOM 131 O GLY A 10 -6.523 6.165 3.932 1.00 0.00 O ATOM 0 H GLY A 10 -9.109 7.782 1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.797 8.376 3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.897 7.549 4.119 1.00 0.00 H new ATOM 135 N TYR A 11 -7.721 5.292 2.311 1.00 0.00 N ATOM 136 CA TYR A 11 -6.859 4.078 2.264 1.00 0.00 C ATOM 137 C TYR A 11 -6.376 3.850 0.830 1.00 0.00 C ATOM 138 O TYR A 11 -7.017 4.250 -0.122 1.00 0.00 O ATOM 139 CB TYR A 11 -7.662 2.863 2.732 1.00 0.00 C ATOM 140 CG TYR A 11 -8.338 3.179 4.044 1.00 0.00 C ATOM 141 CD1 TYR A 11 -7.678 2.920 5.251 1.00 0.00 C ATOM 142 CD2 TYR A 11 -9.624 3.732 4.054 1.00 0.00 C ATOM 143 CE1 TYR A 11 -8.305 3.214 6.468 1.00 0.00 C ATOM 144 CE2 TYR A 11 -10.251 4.026 5.271 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.590 3.767 6.478 1.00 0.00 C ATOM 146 OH TYR A 11 -10.208 4.057 7.678 1.00 0.00 O ATOM 0 H TYR A 11 -8.493 5.302 1.645 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.999 4.218 2.919 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.407 2.596 1.982 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -7.004 2.002 2.848 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.686 2.494 5.244 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -10.133 3.932 3.123 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.796 3.014 7.399 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -11.243 4.452 5.279 1.00 0.00 H new ATOM 0 HH TYR A 11 -11.095 4.436 7.506 1.00 0.00 H new ATOM 156 N PHE A 12 -5.252 3.208 0.668 1.00 0.00 N ATOM 157 CA PHE A 12 -4.727 2.959 -0.704 1.00 0.00 C ATOM 158 C PHE A 12 -4.057 1.584 -0.753 1.00 0.00 C ATOM 159 O PHE A 12 -3.483 1.129 0.217 1.00 0.00 O ATOM 160 CB PHE A 12 -3.703 4.039 -1.062 1.00 0.00 C ATOM 161 CG PHE A 12 -2.464 3.856 -0.219 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.477 4.219 1.133 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.301 3.322 -0.789 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.327 4.049 1.915 1.00 0.00 C ATOM 165 CE2 PHE A 12 -0.153 3.152 -0.008 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.165 3.516 1.345 1.00 0.00 C ATOM 0 H PHE A 12 -4.674 2.845 1.426 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.550 2.987 -1.418 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.448 3.978 -2.120 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.128 5.029 -0.893 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.373 4.630 1.573 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.291 3.041 -1.832 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.337 4.329 2.958 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.743 2.740 -0.448 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.722 3.385 1.948 1.00 0.00 H new ATOM 176 N PRO A 13 -4.133 0.930 -1.880 1.00 0.00 N ATOM 177 CA PRO A 13 -3.516 -0.412 -2.078 1.00 0.00 C ATOM 178 C PRO A 13 -1.986 -0.346 -2.116 1.00 0.00 C ATOM 179 O PRO A 13 -1.408 0.587 -2.634 1.00 0.00 O ATOM 180 CB PRO A 13 -4.078 -0.880 -3.443 1.00 0.00 C ATOM 181 CG PRO A 13 -4.441 0.379 -4.160 1.00 0.00 C ATOM 182 CD PRO A 13 -4.820 1.405 -3.091 1.00 0.00 C ATOM 0 HA PRO A 13 -3.751 -1.091 -1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.337 -1.453 -4.000 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.947 -1.525 -3.313 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.604 0.737 -4.760 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.273 0.208 -4.844 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.494 2.408 -3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.899 1.450 -2.946 1.00 0.00 H new ATOM 190 N CYS A 14 -1.328 -1.332 -1.568 1.00 0.00 N ATOM 191 CA CYS A 14 0.162 -1.326 -1.574 1.00 0.00 C ATOM 192 C CYS A 14 0.668 -1.514 -3.005 1.00 0.00 C ATOM 193 O CYS A 14 1.766 -1.119 -3.342 1.00 0.00 O ATOM 194 CB CYS A 14 0.680 -2.467 -0.697 1.00 0.00 C ATOM 195 SG CYS A 14 -0.014 -2.312 0.968 1.00 0.00 S ATOM 0 H CYS A 14 -1.758 -2.140 -1.117 1.00 0.00 H new ATOM 0 HA CYS A 14 0.522 -0.374 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.402 -3.428 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.769 -2.440 -0.653 1.00 0.00 H new ATOM 200 N GLY A 15 -0.124 -2.113 -3.851 1.00 0.00 N ATOM 201 CA GLY A 15 0.314 -2.329 -5.259 1.00 0.00 C ATOM 202 C GLY A 15 -0.247 -3.656 -5.773 1.00 0.00 C ATOM 203 O GLY A 15 -1.433 -3.800 -5.984 1.00 0.00 O ATOM 0 H GLY A 15 -1.056 -2.462 -3.628 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.032 -1.509 -5.888 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.403 -2.337 -5.315 1.00 0.00 H new ATOM 207 N ASN A 16 0.600 -4.629 -5.975 1.00 0.00 N ATOM 208 CA ASN A 16 0.114 -5.949 -6.468 1.00 0.00 C ATOM 209 C ASN A 16 -0.358 -6.794 -5.283 1.00 0.00 C ATOM 210 O ASN A 16 -0.681 -7.956 -5.426 1.00 0.00 O ATOM 211 CB ASN A 16 1.252 -6.673 -7.191 1.00 0.00 C ATOM 212 CG ASN A 16 1.694 -5.849 -8.402 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.960 -5.006 -8.878 1.00 0.00 O ATOM 214 ND2 ASN A 16 2.871 -6.059 -8.924 1.00 0.00 N ATOM 0 H ASN A 16 1.606 -4.567 -5.820 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.716 -5.797 -7.158 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.092 -6.821 -6.512 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.923 -7.662 -7.511 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.175 -5.515 -9.732 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.487 -6.767 -8.524 1.00 0.00 H new ATOM 221 N ILE A 17 -0.400 -6.219 -4.112 1.00 0.00 N ATOM 222 CA ILE A 17 -0.849 -6.989 -2.919 1.00 0.00 C ATOM 223 C ILE A 17 -2.290 -6.605 -2.577 1.00 0.00 C ATOM 224 O ILE A 17 -2.658 -5.448 -2.610 1.00 0.00 O ATOM 225 CB ILE A 17 0.061 -6.667 -1.733 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.524 -6.758 -2.174 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.193 -7.670 -0.606 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.437 -6.540 -0.966 1.00 0.00 C ATOM 0 H ILE A 17 -0.143 -5.249 -3.931 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.800 -8.056 -3.135 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.151 -5.659 -1.377 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.720 -7.733 -2.620 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.731 -6.010 -2.939 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.456 -7.440 0.239 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.235 -7.607 -0.291 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.018 -8.678 -0.962 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.479 -6.605 -1.281 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.247 -5.555 -0.540 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.236 -7.305 -0.216 1.00 0.00 H new ATOM 240 N THR A 18 -3.108 -7.567 -2.248 1.00 0.00 N ATOM 241 CA THR A 18 -4.524 -7.257 -1.905 1.00 0.00 C ATOM 242 C THR A 18 -4.594 -6.706 -0.478 1.00 0.00 C ATOM 243 O THR A 18 -5.205 -7.290 0.394 1.00 0.00 O ATOM 244 CB THR A 18 -5.364 -8.532 -2.001 1.00 0.00 C ATOM 245 OG1 THR A 18 -4.794 -9.535 -1.170 1.00 0.00 O ATOM 246 CG2 THR A 18 -5.390 -9.020 -3.450 1.00 0.00 C ATOM 0 H THR A 18 -2.856 -8.554 -2.202 1.00 0.00 H new ATOM 0 HA THR A 18 -4.912 -6.514 -2.602 1.00 0.00 H new ATOM 0 HB THR A 18 -6.382 -8.323 -1.673 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.747 -9.208 -0.247 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.989 -9.928 -3.517 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.827 -8.250 -4.086 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.373 -9.230 -3.781 1.00 0.00 H new ATOM 254 N LYS A 19 -3.972 -5.584 -0.234 1.00 0.00 N ATOM 255 CA LYS A 19 -4.002 -4.999 1.135 1.00 0.00 C ATOM 256 C LYS A 19 -4.035 -3.472 1.035 1.00 0.00 C ATOM 257 O LYS A 19 -3.448 -2.887 0.148 1.00 0.00 O ATOM 258 CB LYS A 19 -2.754 -5.434 1.904 1.00 0.00 C ATOM 259 CG LYS A 19 -2.897 -5.038 3.375 1.00 0.00 C ATOM 260 CD LYS A 19 -1.527 -5.094 4.054 1.00 0.00 C ATOM 261 CE LYS A 19 -1.086 -6.551 4.199 1.00 0.00 C ATOM 262 NZ LYS A 19 0.095 -6.626 5.105 1.00 0.00 N ATOM 0 H LYS A 19 -3.445 -5.048 -0.924 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.891 -5.348 1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.618 -6.512 1.818 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.868 -4.966 1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.313 -4.033 3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.592 -5.711 3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.796 -4.539 3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.576 -4.619 5.034 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.903 -7.151 4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.835 -6.965 3.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.130 -7.564 5.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.964 -6.472 4.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.016 -5.895 5.840 1.00 0.00 H new ATOM 276 N CYS A 20 -4.717 -2.824 1.939 1.00 0.00 N ATOM 277 CA CYS A 20 -4.784 -1.336 1.896 1.00 0.00 C ATOM 278 C CYS A 20 -4.417 -0.783 3.280 1.00 0.00 C ATOM 279 O CYS A 20 -4.718 -1.382 4.293 1.00 0.00 O ATOM 280 CB CYS A 20 -6.197 -0.900 1.503 1.00 0.00 C ATOM 281 SG CYS A 20 -6.287 -0.696 -0.293 1.00 0.00 S ATOM 0 H CYS A 20 -5.230 -3.260 2.705 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.083 -0.948 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.923 -1.643 1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.452 0.036 1.999 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.488 -0.328 -0.628 1.00 0.00 H new ATOM 286 N LEU A 21 -3.775 0.352 3.328 1.00 0.00 N ATOM 287 CA LEU A 21 -3.398 0.939 4.645 1.00 0.00 C ATOM 288 C LEU A 21 -3.598 2.455 4.601 1.00 0.00 C ATOM 289 O LEU A 21 -3.519 3.071 3.556 1.00 0.00 O ATOM 290 CB LEU A 21 -1.930 0.625 4.940 1.00 0.00 C ATOM 291 CG LEU A 21 -1.788 -0.853 5.307 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.306 -1.207 5.441 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.495 -1.117 6.639 1.00 0.00 C ATOM 0 H LEU A 21 -3.495 0.898 2.513 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.025 0.512 5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.316 0.855 4.069 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.571 1.250 5.758 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.239 -1.465 4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.206 -2.260 5.703 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.200 -1.018 4.494 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.145 -0.595 6.222 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.395 -2.170 6.902 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.043 -0.504 7.419 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.551 -0.865 6.546 1.00 0.00 H new ATOM 305 N PRO A 22 -3.857 3.049 5.734 1.00 0.00 N ATOM 306 CA PRO A 22 -4.051 4.524 5.847 1.00 0.00 C ATOM 307 C PRO A 22 -2.890 5.310 5.230 1.00 0.00 C ATOM 308 O PRO A 22 -1.762 4.860 5.214 1.00 0.00 O ATOM 309 CB PRO A 22 -4.107 4.775 7.360 1.00 0.00 C ATOM 310 CG PRO A 22 -4.515 3.470 7.960 1.00 0.00 C ATOM 311 CD PRO A 22 -3.993 2.375 7.032 1.00 0.00 C ATOM 0 HA PRO A 22 -4.944 4.851 5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.138 5.098 7.741 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.823 5.560 7.602 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.100 3.358 8.962 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.599 3.411 8.056 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.039 1.979 7.379 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.685 1.535 6.976 1.00 0.00 H new ATOM 319 N GLN A 23 -3.160 6.481 4.720 1.00 0.00 N ATOM 320 CA GLN A 23 -2.072 7.298 4.111 1.00 0.00 C ATOM 321 C GLN A 23 -1.010 7.604 5.170 1.00 0.00 C ATOM 322 O GLN A 23 0.141 7.835 4.859 1.00 0.00 O ATOM 323 CB GLN A 23 -2.656 8.608 3.580 1.00 0.00 C ATOM 324 CG GLN A 23 -3.625 8.308 2.434 1.00 0.00 C ATOM 325 CD GLN A 23 -2.842 7.784 1.228 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.331 6.798 0.527 1.00 0.00 O flip ATOM 327 NE2 GLN A 23 -1.775 8.277 0.921 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.087 6.907 4.699 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.617 6.744 3.290 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.174 9.138 4.379 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.855 9.261 3.232 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.362 7.570 2.751 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.173 9.210 2.161 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -1.393 9.048 1.469 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.261 7.920 0.115 1.00 0.00 H new ATOM 336 N LEU A 24 -1.388 7.610 6.419 1.00 0.00 N ATOM 337 CA LEU A 24 -0.402 7.909 7.494 1.00 0.00 C ATOM 338 C LEU A 24 0.726 6.875 7.457 1.00 0.00 C ATOM 339 O LEU A 24 1.868 7.179 7.736 1.00 0.00 O ATOM 340 CB LEU A 24 -1.098 7.854 8.855 1.00 0.00 C ATOM 341 CG LEU A 24 -1.918 9.128 9.063 1.00 0.00 C ATOM 342 CD1 LEU A 24 -3.043 9.187 8.029 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.519 9.123 10.470 1.00 0.00 C ATOM 0 H LEU A 24 -2.337 7.421 6.741 1.00 0.00 H new ATOM 0 HA LEU A 24 0.013 8.905 7.337 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.746 6.979 8.908 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.359 7.752 9.649 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.272 9.998 8.946 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.627 10.095 8.178 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.616 9.191 7.026 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.689 8.317 8.145 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.104 10.031 10.619 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.164 8.252 10.587 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.718 9.082 11.208 1.00 0.00 H new ATOM 355 N LEU A 25 0.413 5.655 7.114 1.00 0.00 N ATOM 356 CA LEU A 25 1.466 4.602 7.067 1.00 0.00 C ATOM 357 C LEU A 25 2.161 4.633 5.704 1.00 0.00 C ATOM 358 O LEU A 25 2.930 3.754 5.369 1.00 0.00 O ATOM 359 CB LEU A 25 0.823 3.229 7.281 1.00 0.00 C ATOM 360 CG LEU A 25 -0.034 3.259 8.548 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.539 1.847 8.857 1.00 0.00 C ATOM 362 CD2 LEU A 25 0.808 3.766 9.720 1.00 0.00 C ATOM 0 H LEU A 25 -0.525 5.343 6.865 1.00 0.00 H new ATOM 0 HA LEU A 25 2.200 4.787 7.852 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.209 2.965 6.420 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.594 2.464 7.369 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.884 3.924 8.396 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.150 1.868 9.760 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.138 1.484 8.022 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.311 1.182 9.010 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.198 3.788 10.623 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.658 3.101 9.872 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.168 4.771 9.501 1.00 0.00 H new ATOM 374 N HIS A 26 1.897 5.638 4.915 1.00 0.00 N ATOM 375 CA HIS A 26 2.547 5.725 3.577 1.00 0.00 C ATOM 376 C HIS A 26 3.848 6.521 3.695 1.00 0.00 C ATOM 377 O HIS A 26 3.883 7.591 4.269 1.00 0.00 O ATOM 378 CB HIS A 26 1.607 6.428 2.596 1.00 0.00 C ATOM 379 CG HIS A 26 2.257 6.499 1.242 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.402 5.568 0.243 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.869 7.654 0.774 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 3.089 6.134 -0.823 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 3.348 7.390 -0.456 1.00 0.00 N flip ATOM 0 H HIS A 26 1.260 6.402 5.139 1.00 0.00 H new ATOM 0 HA HIS A 26 2.765 4.721 3.213 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.663 5.888 2.530 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.376 7.431 2.953 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.058 4.608 0.278 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.947 8.593 1.301 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.357 5.657 -1.754 1.00 0.00 H new ATOM 392 N CYS A 27 4.920 6.008 3.155 1.00 0.00 N ATOM 393 CA CYS A 27 6.216 6.740 3.231 1.00 0.00 C ATOM 394 C CYS A 27 6.499 7.124 4.684 1.00 0.00 C ATOM 395 O CYS A 27 6.284 8.248 5.093 1.00 0.00 O ATOM 396 CB CYS A 27 6.138 8.004 2.374 1.00 0.00 C ATOM 397 SG CYS A 27 6.194 7.551 0.622 1.00 0.00 S ATOM 0 H CYS A 27 4.954 5.114 2.665 1.00 0.00 H new ATOM 0 HA CYS A 27 7.018 6.101 2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.218 8.547 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.966 8.671 2.615 1.00 0.00 H new ATOM 0 HG CYS A 27 5.081 7.901 0.048 1.00 0.00 H new ATOM 402 N ASN A 28 6.981 6.199 5.469 1.00 0.00 N ATOM 403 CA ASN A 28 7.290 6.517 6.892 1.00 0.00 C ATOM 404 C ASN A 28 8.552 5.764 7.319 1.00 0.00 C ATOM 405 O ASN A 28 9.037 5.920 8.422 1.00 0.00 O ATOM 406 CB ASN A 28 6.118 6.090 7.776 1.00 0.00 C ATOM 407 CG ASN A 28 5.669 4.681 7.385 1.00 0.00 C ATOM 408 OD1 ASN A 28 6.469 3.769 7.334 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.413 4.465 7.104 1.00 0.00 N ATOM 0 H ASN A 28 7.174 5.238 5.187 1.00 0.00 H new ATOM 0 HA ASN A 28 7.453 7.590 6.998 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.414 6.111 8.825 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.291 6.791 7.664 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.103 3.530 6.841 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.742 5.232 7.147 1.00 0.00 H new ATOM 416 N GLY A 29 9.088 4.947 6.454 1.00 0.00 N ATOM 417 CA GLY A 29 10.323 4.192 6.807 1.00 0.00 C ATOM 418 C GLY A 29 9.947 2.931 7.587 1.00 0.00 C ATOM 419 O GLY A 29 10.799 2.187 8.031 1.00 0.00 O ATOM 0 H GLY A 29 8.724 4.770 5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.868 3.923 5.902 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.986 4.818 7.405 1.00 0.00 H new ATOM 423 N VAL A 30 8.677 2.684 7.757 1.00 0.00 N ATOM 424 CA VAL A 30 8.250 1.470 8.507 1.00 0.00 C ATOM 425 C VAL A 30 7.684 0.439 7.529 1.00 0.00 C ATOM 426 O VAL A 30 6.983 0.774 6.594 1.00 0.00 O ATOM 427 CB VAL A 30 7.174 1.852 9.526 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.870 0.651 10.422 1.00 0.00 C ATOM 429 CG2 VAL A 30 7.678 3.015 10.385 1.00 0.00 C ATOM 0 H VAL A 30 7.918 3.270 7.409 1.00 0.00 H new ATOM 0 HA VAL A 30 9.108 1.044 9.027 1.00 0.00 H new ATOM 0 HB VAL A 30 6.267 2.152 9.002 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.104 0.923 11.148 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.513 -0.178 9.811 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.777 0.350 10.947 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.913 3.289 11.112 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.585 2.714 10.909 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.895 3.871 9.747 1.00 0.00 H new ATOM 439 N ASP A 31 7.980 -0.815 7.736 1.00 0.00 N ATOM 440 CA ASP A 31 7.459 -1.866 6.818 1.00 0.00 C ATOM 441 C ASP A 31 6.095 -2.349 7.317 1.00 0.00 C ATOM 442 O ASP A 31 5.948 -2.760 8.451 1.00 0.00 O ATOM 443 CB ASP A 31 8.434 -3.044 6.783 1.00 0.00 C ATOM 444 CG ASP A 31 9.782 -2.574 6.232 1.00 0.00 C ATOM 445 OD1 ASP A 31 9.824 -1.496 5.663 1.00 0.00 O ATOM 446 OD2 ASP A 31 10.750 -3.301 6.389 1.00 0.00 O ATOM 0 H ASP A 31 8.561 -1.157 8.502 1.00 0.00 H new ATOM 0 HA ASP A 31 7.354 -1.451 5.815 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.562 -3.454 7.785 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.033 -3.843 6.160 1.00 0.00 H new ATOM 451 N ASP A 32 5.096 -2.303 6.479 1.00 0.00 N ATOM 452 CA ASP A 32 3.746 -2.766 6.905 1.00 0.00 C ATOM 453 C ASP A 32 3.107 -3.578 5.776 1.00 0.00 C ATOM 454 O ASP A 32 2.653 -4.687 5.976 1.00 0.00 O ATOM 455 CB ASP A 32 2.866 -1.553 7.219 1.00 0.00 C ATOM 456 CG ASP A 32 3.261 -0.386 6.312 1.00 0.00 C ATOM 457 OD1 ASP A 32 2.987 -0.466 5.125 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.831 0.566 6.818 1.00 0.00 O ATOM 0 H ASP A 32 5.156 -1.965 5.519 1.00 0.00 H new ATOM 0 HA ASP A 32 3.839 -3.388 7.795 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.816 -1.804 7.070 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.980 -1.269 8.265 1.00 0.00 H new ATOM 463 N CYS A 33 3.070 -3.036 4.589 1.00 0.00 N ATOM 464 CA CYS A 33 2.464 -3.779 3.450 1.00 0.00 C ATOM 465 C CYS A 33 3.120 -5.155 3.327 1.00 0.00 C ATOM 466 O CYS A 33 2.465 -6.149 3.085 1.00 0.00 O ATOM 467 CB CYS A 33 2.684 -2.995 2.154 1.00 0.00 C ATOM 468 SG CYS A 33 1.519 -1.611 2.081 1.00 0.00 S ATOM 0 H CYS A 33 3.433 -2.111 4.360 1.00 0.00 H new ATOM 0 HA CYS A 33 1.395 -3.901 3.627 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.708 -2.625 2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.544 -3.648 1.293 1.00 0.00 H new ATOM 473 N GLY A 34 4.413 -5.218 3.492 1.00 0.00 N ATOM 474 CA GLY A 34 5.114 -6.529 3.385 1.00 0.00 C ATOM 475 C GLY A 34 6.498 -6.320 2.768 1.00 0.00 C ATOM 476 O GLY A 34 7.416 -7.080 3.007 1.00 0.00 O ATOM 0 H GLY A 34 5.014 -4.419 3.696 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.209 -6.984 4.371 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.531 -7.216 2.772 1.00 0.00 H new ATOM 480 N ASN A 35 6.657 -5.295 1.976 1.00 0.00 N ATOM 481 CA ASN A 35 7.984 -5.036 1.349 1.00 0.00 C ATOM 482 C ASN A 35 8.308 -3.545 1.439 1.00 0.00 C ATOM 483 O ASN A 35 8.746 -3.054 2.460 1.00 0.00 O ATOM 484 CB ASN A 35 7.946 -5.463 -0.120 1.00 0.00 C ATOM 485 CG ASN A 35 6.682 -4.907 -0.781 1.00 0.00 C ATOM 486 OD1 ASN A 35 6.739 -3.934 -1.505 1.00 0.00 O ATOM 487 ND2 ASN A 35 5.535 -5.490 -0.560 1.00 0.00 N ATOM 0 H ASN A 35 5.925 -4.626 1.736 1.00 0.00 H new ATOM 0 HA ASN A 35 8.751 -5.606 1.873 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.832 -5.097 -0.639 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.960 -6.550 -0.194 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.687 -5.128 -0.996 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.487 -6.307 0.048 1.00 0.00 H new ATOM 494 N GLN A 36 8.095 -2.818 0.376 1.00 0.00 N ATOM 495 CA GLN A 36 8.392 -1.358 0.399 1.00 0.00 C ATOM 496 C GLN A 36 7.544 -0.650 -0.661 1.00 0.00 C ATOM 497 O GLN A 36 7.803 0.481 -1.022 1.00 0.00 O ATOM 498 CB GLN A 36 9.876 -1.133 0.099 1.00 0.00 C ATOM 499 CG GLN A 36 10.718 -1.676 1.255 1.00 0.00 C ATOM 500 CD GLN A 36 12.160 -1.186 1.110 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.516 -0.597 0.110 1.00 0.00 O ATOM 502 NE2 GLN A 36 13.010 -1.404 2.076 1.00 0.00 N ATOM 0 H GLN A 36 7.728 -3.172 -0.507 1.00 0.00 H new ATOM 0 HA GLN A 36 8.156 -0.954 1.384 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.150 -1.632 -0.830 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.073 -0.070 -0.040 1.00 0.00 H new ATOM 0 HG2 GLN A 36 10.304 -1.345 2.207 1.00 0.00 H new ATOM 0 HG3 GLN A 36 10.691 -2.766 1.258 1.00 0.00 H new ATOM 0 HE21 GLN A 36 12.711 -1.899 2.916 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.973 -1.079 1.991 1.00 0.00 H new ATOM 511 N ALA A 37 6.534 -1.307 -1.162 1.00 0.00 N ATOM 512 CA ALA A 37 5.679 -0.676 -2.205 1.00 0.00 C ATOM 513 C ALA A 37 5.057 0.607 -1.648 1.00 0.00 C ATOM 514 O ALA A 37 4.987 1.617 -2.319 1.00 0.00 O ATOM 515 CB ALA A 37 4.568 -1.647 -2.610 1.00 0.00 C ATOM 0 H ALA A 37 6.264 -2.253 -0.894 1.00 0.00 H new ATOM 0 HA ALA A 37 6.288 -0.436 -3.077 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.942 -1.185 -3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.010 -2.561 -3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.959 -1.888 -1.738 1.00 0.00 H new ATOM 521 N ASP A 38 4.604 0.574 -0.425 1.00 0.00 N ATOM 522 CA ASP A 38 3.983 1.791 0.172 1.00 0.00 C ATOM 523 C ASP A 38 5.028 2.903 0.270 1.00 0.00 C ATOM 524 O ASP A 38 4.717 4.073 0.170 1.00 0.00 O ATOM 525 CB ASP A 38 3.456 1.461 1.570 1.00 0.00 C ATOM 526 CG ASP A 38 4.579 0.845 2.407 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.633 0.587 1.849 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.366 0.642 3.591 1.00 0.00 O ATOM 0 H ASP A 38 4.637 -0.242 0.186 1.00 0.00 H new ATOM 0 HA ASP A 38 3.158 2.124 -0.458 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.083 2.365 2.052 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.618 0.767 1.500 1.00 0.00 H new ATOM 533 N GLU A 39 6.269 2.548 0.465 1.00 0.00 N ATOM 534 CA GLU A 39 7.333 3.586 0.572 1.00 0.00 C ATOM 535 C GLU A 39 7.660 4.126 -0.821 1.00 0.00 C ATOM 536 O GLU A 39 7.610 5.317 -1.064 1.00 0.00 O ATOM 537 CB GLU A 39 8.591 2.965 1.186 1.00 0.00 C ATOM 538 CG GLU A 39 8.297 2.531 2.622 1.00 0.00 C ATOM 539 CD GLU A 39 7.938 3.756 3.465 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.783 4.626 3.598 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.826 3.803 3.963 1.00 0.00 O ATOM 0 H GLU A 39 6.592 1.585 0.555 1.00 0.00 H new ATOM 0 HA GLU A 39 6.983 4.401 1.205 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.912 2.108 0.594 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.409 3.686 1.173 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.476 1.815 2.635 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.166 2.027 3.046 1.00 0.00 H new ATOM 548 N ASP A 40 7.993 3.262 -1.741 1.00 0.00 N ATOM 549 CA ASP A 40 8.321 3.729 -3.117 1.00 0.00 C ATOM 550 C ASP A 40 9.238 4.950 -3.036 1.00 0.00 C ATOM 551 O ASP A 40 9.783 5.261 -1.995 1.00 0.00 O ATOM 552 CB ASP A 40 7.032 4.106 -3.849 1.00 0.00 C ATOM 553 CG ASP A 40 7.312 4.228 -5.349 1.00 0.00 C ATOM 554 OD1 ASP A 40 8.437 3.966 -5.743 1.00 0.00 O ATOM 555 OD2 ASP A 40 6.399 4.581 -6.075 1.00 0.00 O ATOM 0 H ASP A 40 8.052 2.254 -1.599 1.00 0.00 H new ATOM 0 HA ASP A 40 8.827 2.931 -3.661 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.267 3.351 -3.672 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.645 5.049 -3.463 1.00 0.00 H new