USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 364 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 32 THR OG1 : rot 124:sc= 1.6 USER MOD Set 1.2: A 34 SER OG : rot 180:sc= 0.954 USER MOD Single : A 11 SER OG : rot 140:sc= 0.207 USER MOD Single : A 15 LYS NZ :NH3+ -179:sc= 0.504 (180deg=0.5) USER MOD Single : A 16 HIS : no HE2:sc= 0.689 K(o=0.69,f=-2.9!) USER MOD Single : A 20 GLN : amide:sc= -0.598 X(o=-0.6,f=-0.41) USER MOD Single : A 23 GLN : amide:sc= -0.0528 X(o=-0.053,f=-0.03) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -119:sc= 0.0569 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0732) USER MOD Single : A 31 ASN : amide:sc= 0.829 K(o=0.83,f=-0.25) USER MOD Single : A 37 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0165) USER MOD Single : A 40 GLN : amide:sc= 0.131 X(o=0.13,f=-0.011) USER MOD Single : A 44 ASN : amide:sc= 0.26 K(o=0.26,f=-8.1!) USER MOD Single : A 47 THR OG1 : rot -35:sc= 0.64 USER MOD Single : A 52 LYS NZ :NH3+ -175:sc= 0.596 (180deg=0.558) USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 -9.960 -12.274 0.446 1.00 0.00 N ATOM 98 CA CYS A 7 -9.744 -11.094 1.266 1.00 0.00 C ATOM 99 C CYS A 7 -11.025 -10.261 1.308 1.00 0.00 C ATOM 100 O CYS A 7 -11.906 -10.428 0.466 1.00 0.00 O ATOM 101 CB CYS A 7 -8.590 -10.269 0.688 1.00 0.00 C ATOM 102 SG CYS A 7 -6.936 -11.003 0.725 1.00 0.00 S ATOM 0 HA CYS A 7 -9.485 -11.395 2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.831 -10.035 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.550 -9.323 1.228 1.00 0.00 H new ATOM 107 N GLY A 8 -11.118 -9.364 2.299 1.00 0.00 N ATOM 108 CA GLY A 8 -12.278 -8.523 2.555 1.00 0.00 C ATOM 109 C GLY A 8 -11.879 -7.049 2.494 1.00 0.00 C ATOM 110 O GLY A 8 -11.342 -6.545 3.479 1.00 0.00 O ATOM 0 H GLY A 8 -10.359 -9.204 2.962 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.056 -8.728 1.819 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.696 -8.755 3.534 1.00 0.00 H new ATOM 114 N PRO A 9 -12.127 -6.354 1.367 1.00 0.00 N ATOM 115 CA PRO A 9 -11.828 -4.939 1.187 1.00 0.00 C ATOM 116 C PRO A 9 -12.300 -4.081 2.362 1.00 0.00 C ATOM 117 O PRO A 9 -13.438 -4.208 2.811 1.00 0.00 O ATOM 118 CB PRO A 9 -12.515 -4.534 -0.119 1.00 0.00 C ATOM 119 CG PRO A 9 -12.478 -5.830 -0.925 1.00 0.00 C ATOM 120 CD PRO A 9 -12.703 -6.897 0.147 1.00 0.00 C ATOM 0 HA PRO A 9 -10.751 -4.776 1.144 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.535 -4.189 0.049 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.984 -3.727 -0.624 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.254 -5.854 -1.690 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.524 -5.963 -1.435 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.765 -7.106 0.275 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -12.224 -7.836 -0.128 1.00 0.00 H new ATOM 128 N CYS A 10 -11.408 -3.219 2.861 1.00 0.00 N ATOM 129 CA CYS A 10 -11.650 -2.401 4.039 1.00 0.00 C ATOM 130 C CYS A 10 -12.680 -1.317 3.730 1.00 0.00 C ATOM 131 O CYS A 10 -13.673 -1.180 4.442 1.00 0.00 O ATOM 132 CB CYS A 10 -10.336 -1.784 4.534 1.00 0.00 C ATOM 133 SG CYS A 10 -9.069 -2.976 5.044 1.00 0.00 S ATOM 0 H CYS A 10 -10.487 -3.073 2.447 1.00 0.00 H new ATOM 0 HA CYS A 10 -12.051 -3.033 4.832 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.926 -1.158 3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.556 -1.128 5.377 1.00 0.00 H new ATOM 138 N SER A 11 -12.432 -0.549 2.663 1.00 0.00 N ATOM 139 CA SER A 11 -13.307 0.523 2.216 1.00 0.00 C ATOM 140 C SER A 11 -14.459 -0.029 1.365 1.00 0.00 C ATOM 141 O SER A 11 -14.568 -1.236 1.151 1.00 0.00 O ATOM 142 CB SER A 11 -12.472 1.545 1.434 1.00 0.00 C ATOM 143 OG SER A 11 -12.067 0.994 0.201 1.00 0.00 O ATOM 0 H SER A 11 -11.602 -0.663 2.081 1.00 0.00 H new ATOM 0 HA SER A 11 -13.758 1.014 3.079 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.056 2.450 1.263 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.598 1.835 2.017 1.00 0.00 H new ATOM 0 HG SER A 11 -12.137 1.675 -0.500 1.00 0.00 H new ATOM 149 N GLU A 12 -15.310 0.876 0.868 1.00 0.00 N ATOM 150 CA GLU A 12 -16.404 0.574 -0.045 1.00 0.00 C ATOM 151 C GLU A 12 -15.869 0.296 -1.459 1.00 0.00 C ATOM 152 O GLU A 12 -14.662 0.207 -1.677 1.00 0.00 O ATOM 153 CB GLU A 12 -17.370 1.772 -0.074 1.00 0.00 C ATOM 154 CG GLU A 12 -17.924 2.151 1.305 1.00 0.00 C ATOM 155 CD GLU A 12 -18.902 3.319 1.189 1.00 0.00 C ATOM 156 OE1 GLU A 12 -18.451 4.392 0.733 1.00 0.00 O ATOM 157 OE2 GLU A 12 -20.081 3.119 1.552 1.00 0.00 O ATOM 0 H GLU A 12 -15.249 1.867 1.101 1.00 0.00 H new ATOM 0 HA GLU A 12 -16.927 -0.318 0.301 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -16.854 2.633 -0.498 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -18.202 1.540 -0.739 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -18.426 1.292 1.750 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -17.104 2.421 1.971 1.00 0.00 H new ATOM 164 N ARG A 13 -16.787 0.208 -2.429 1.00 0.00 N ATOM 165 CA ARG A 13 -16.481 0.095 -3.849 1.00 0.00 C ATOM 166 C ARG A 13 -16.349 1.511 -4.420 1.00 0.00 C ATOM 167 O ARG A 13 -15.497 1.757 -5.271 1.00 0.00 O ATOM 168 CB ARG A 13 -17.614 -0.687 -4.531 1.00 0.00 C ATOM 169 CG ARG A 13 -17.491 -0.836 -6.056 1.00 0.00 C ATOM 170 CD ARG A 13 -16.281 -1.666 -6.501 1.00 0.00 C ATOM 171 NE ARG A 13 -15.039 -0.884 -6.480 1.00 0.00 N ATOM 172 CZ ARG A 13 -13.822 -1.374 -6.768 1.00 0.00 C ATOM 173 NH1 ARG A 13 -13.658 -2.665 -7.088 1.00 0.00 N ATOM 174 NH2 ARG A 13 -12.762 -0.558 -6.736 1.00 0.00 N ATOM 0 H ARG A 13 -17.789 0.214 -2.236 1.00 0.00 H new ATOM 0 HA ARG A 13 -15.547 -0.439 -4.021 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -17.662 -1.682 -4.089 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.559 -0.193 -4.307 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -18.399 -1.300 -6.441 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -17.425 0.155 -6.504 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.175 -2.532 -5.847 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -16.453 -2.046 -7.508 1.00 0.00 H new ATOM 0 HE ARG A 13 -15.105 0.102 -6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.464 -3.290 -7.115 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.728 -3.023 -7.304 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.883 0.426 -6.495 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.833 -0.920 -6.953 1.00 0.00 H new ATOM 188 N ARG A 14 -17.178 2.439 -3.919 1.00 0.00 N ATOM 189 CA ARG A 14 -17.079 3.877 -4.144 1.00 0.00 C ATOM 190 C ARG A 14 -15.649 4.350 -3.858 1.00 0.00 C ATOM 191 O ARG A 14 -15.068 5.104 -4.637 1.00 0.00 O ATOM 192 CB ARG A 14 -18.070 4.561 -3.192 1.00 0.00 C ATOM 193 CG ARG A 14 -18.179 6.078 -3.401 1.00 0.00 C ATOM 194 CD ARG A 14 -18.855 6.731 -2.190 1.00 0.00 C ATOM 195 NE ARG A 14 -20.150 6.107 -1.889 1.00 0.00 N ATOM 196 CZ ARG A 14 -20.801 6.203 -0.717 1.00 0.00 C ATOM 197 NH1 ARG A 14 -20.323 6.961 0.279 1.00 0.00 N ATOM 198 NH2 ARG A 14 -21.946 5.531 -0.543 1.00 0.00 N ATOM 0 H ARG A 14 -17.967 2.191 -3.322 1.00 0.00 H new ATOM 0 HA ARG A 14 -17.315 4.126 -5.179 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -19.055 4.113 -3.324 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -17.766 4.366 -2.164 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -17.187 6.505 -3.547 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -18.752 6.288 -4.304 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -18.202 6.651 -1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -18.999 7.794 -2.383 1.00 0.00 H new ATOM 0 HE ARG A 14 -20.590 5.558 -2.627 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -19.452 7.477 0.154 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -20.830 7.022 1.162 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -22.317 4.952 -1.296 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -22.447 5.598 0.343 1.00 0.00 H new ATOM 212 N LYS A 15 -15.095 3.881 -2.734 1.00 0.00 N ATOM 213 CA LYS A 15 -13.741 4.128 -2.262 1.00 0.00 C ATOM 214 C LYS A 15 -12.741 3.259 -3.038 1.00 0.00 C ATOM 215 O LYS A 15 -11.995 2.470 -2.463 1.00 0.00 O ATOM 216 CB LYS A 15 -13.728 3.892 -0.752 1.00 0.00 C ATOM 217 CG LYS A 15 -14.577 4.942 -0.017 1.00 0.00 C ATOM 218 CD LYS A 15 -14.528 4.729 1.501 1.00 0.00 C ATOM 219 CE LYS A 15 -15.421 5.723 2.254 1.00 0.00 C ATOM 220 NZ LYS A 15 -14.944 7.109 2.126 1.00 0.00 N ATOM 0 H LYS A 15 -15.618 3.283 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 15 -13.428 5.156 -2.445 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.110 2.895 -0.534 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.702 3.928 -0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.214 5.941 -0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.609 4.885 -0.362 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -14.843 3.712 1.734 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -13.500 4.832 1.848 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -16.440 5.655 1.872 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.457 5.449 3.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -15.569 7.742 2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.976 7.179 2.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.950 7.387 1.124 1.00 0.00 H new ATOM 234 N HIS A 16 -12.729 3.431 -4.365 1.00 0.00 N ATOM 235 CA HIS A 16 -11.888 2.703 -5.307 1.00 0.00 C ATOM 236 C HIS A 16 -10.408 3.084 -5.199 1.00 0.00 C ATOM 237 O HIS A 16 -9.550 2.330 -5.653 1.00 0.00 O ATOM 238 CB HIS A 16 -12.403 2.945 -6.733 1.00 0.00 C ATOM 239 CG HIS A 16 -12.264 4.375 -7.196 1.00 0.00 C ATOM 240 ND1 HIS A 16 -13.161 5.371 -6.840 1.00 0.00 N ATOM 241 CD2 HIS A 16 -11.323 5.000 -7.980 1.00 0.00 C ATOM 242 CE1 HIS A 16 -12.732 6.515 -7.401 1.00 0.00 C ATOM 243 NE2 HIS A 16 -11.615 6.354 -8.112 1.00 0.00 N ATOM 0 H HIS A 16 -13.333 4.112 -4.826 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.951 1.643 -5.059 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -11.860 2.296 -7.420 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.453 2.657 -6.784 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -13.992 5.257 -6.260 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.474 4.508 -8.431 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -13.238 7.463 -7.288 1.00 0.00 H new ATOM 251 N LEU A 17 -10.106 4.244 -4.602 1.00 0.00 N ATOM 252 CA LEU A 17 -8.748 4.733 -4.396 1.00 0.00 C ATOM 253 C LEU A 17 -7.975 3.890 -3.370 1.00 0.00 C ATOM 254 O LEU A 17 -6.761 4.055 -3.235 1.00 0.00 O ATOM 255 CB LEU A 17 -8.801 6.214 -3.992 1.00 0.00 C ATOM 256 CG LEU A 17 -9.520 7.100 -5.028 1.00 0.00 C ATOM 257 CD1 LEU A 17 -9.620 8.532 -4.498 1.00 0.00 C ATOM 258 CD2 LEU A 17 -8.789 7.125 -6.376 1.00 0.00 C ATOM 0 H LEU A 17 -10.819 4.879 -4.243 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.199 4.638 -5.333 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.309 6.304 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.785 6.582 -3.851 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.511 6.674 -5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.129 9.157 -5.232 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -10.184 8.536 -3.565 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.619 8.924 -4.319 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.333 7.762 -7.073 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.782 7.517 -6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.732 6.113 -6.778 1.00 0.00 H new ATOM 270 N PHE A 18 -8.661 2.972 -2.674 1.00 0.00 N ATOM 271 CA PHE A 18 -8.046 1.973 -1.817 1.00 0.00 C ATOM 272 C PHE A 18 -7.738 0.729 -2.646 1.00 0.00 C ATOM 273 O PHE A 18 -8.515 0.346 -3.519 1.00 0.00 O ATOM 274 CB PHE A 18 -8.992 1.595 -0.676 1.00 0.00 C ATOM 275 CG PHE A 18 -9.198 2.659 0.387 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.993 3.793 0.124 1.00 0.00 C ATOM 277 CD2 PHE A 18 -8.655 2.473 1.674 1.00 0.00 C ATOM 278 CE1 PHE A 18 -10.260 4.720 1.147 1.00 0.00 C ATOM 279 CE2 PHE A 18 -8.930 3.397 2.697 1.00 0.00 C ATOM 280 CZ PHE A 18 -9.740 4.516 2.436 1.00 0.00 C ATOM 0 H PHE A 18 -9.679 2.910 -2.698 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.128 2.382 -1.394 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.962 1.340 -1.102 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.609 0.695 -0.194 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.398 3.950 -0.865 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -8.026 1.618 1.875 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.866 5.590 0.941 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.519 3.247 3.684 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.962 5.218 3.226 1.00 0.00 H new ATOM 290 N VAL A 19 -6.602 0.099 -2.339 1.00 0.00 N ATOM 291 CA VAL A 19 -6.180 -1.189 -2.868 1.00 0.00 C ATOM 292 C VAL A 19 -5.887 -2.116 -1.687 1.00 0.00 C ATOM 293 O VAL A 19 -5.741 -1.653 -0.555 1.00 0.00 O ATOM 294 CB VAL A 19 -4.971 -1.028 -3.810 1.00 0.00 C ATOM 295 CG1 VAL A 19 -5.356 -0.213 -5.052 1.00 0.00 C ATOM 296 CG2 VAL A 19 -3.760 -0.369 -3.136 1.00 0.00 C ATOM 0 H VAL A 19 -5.925 0.494 -1.686 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.971 -1.632 -3.473 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.680 -2.039 -4.095 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.488 -0.111 -5.704 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.155 -0.724 -5.589 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.698 0.776 -4.747 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -2.944 -0.286 -3.854 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.036 0.625 -2.784 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.438 -0.977 -2.291 1.00 0.00 H new ATOM 306 N GLN A 20 -5.823 -3.426 -1.948 1.00 0.00 N ATOM 307 CA GLN A 20 -5.657 -4.447 -0.925 1.00 0.00 C ATOM 308 C GLN A 20 -4.702 -5.527 -1.426 1.00 0.00 C ATOM 309 O GLN A 20 -4.768 -5.918 -2.591 1.00 0.00 O ATOM 310 CB GLN A 20 -7.034 -5.014 -0.558 1.00 0.00 C ATOM 311 CG GLN A 20 -6.943 -6.076 0.543 1.00 0.00 C ATOM 312 CD GLN A 20 -8.328 -6.496 1.023 1.00 0.00 C ATOM 313 OE1 GLN A 20 -8.706 -6.223 2.157 1.00 0.00 O ATOM 314 NE2 GLN A 20 -9.093 -7.164 0.158 1.00 0.00 N ATOM 0 H GLN A 20 -5.887 -3.806 -2.893 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.218 -4.020 -0.024 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.683 -4.203 -0.227 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.495 -5.450 -1.445 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.406 -6.947 0.168 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.368 -5.685 1.382 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.743 -7.372 -0.777 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.028 -7.466 0.432 1.00 0.00 H new ATOM 323 N ASP A 21 -3.814 -6.001 -0.542 1.00 0.00 N ATOM 324 CA ASP A 21 -2.815 -7.006 -0.868 1.00 0.00 C ATOM 325 C ASP A 21 -3.506 -8.337 -1.198 1.00 0.00 C ATOM 326 O ASP A 21 -4.228 -8.852 -0.346 1.00 0.00 O ATOM 327 CB ASP A 21 -1.844 -7.174 0.306 1.00 0.00 C ATOM 328 CG ASP A 21 -0.666 -8.070 -0.075 1.00 0.00 C ATOM 329 OD1 ASP A 21 -0.875 -9.301 -0.129 1.00 0.00 O ATOM 330 OD2 ASP A 21 0.424 -7.507 -0.313 1.00 0.00 O ATOM 0 H ASP A 21 -3.776 -5.689 0.428 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.248 -6.685 -1.741 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.475 -6.197 0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.370 -7.604 1.158 1.00 0.00 H new ATOM 335 N PRO A 22 -3.297 -8.905 -2.400 1.00 0.00 N ATOM 336 CA PRO A 22 -3.879 -10.174 -2.824 1.00 0.00 C ATOM 337 C PRO A 22 -3.751 -11.309 -1.802 1.00 0.00 C ATOM 338 O PRO A 22 -4.695 -12.072 -1.613 1.00 0.00 O ATOM 339 CB PRO A 22 -3.154 -10.532 -4.125 1.00 0.00 C ATOM 340 CG PRO A 22 -2.841 -9.167 -4.723 1.00 0.00 C ATOM 341 CD PRO A 22 -2.510 -8.335 -3.485 1.00 0.00 C ATOM 0 HA PRO A 22 -4.956 -10.056 -2.946 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.248 -11.109 -3.938 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.781 -11.129 -4.787 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.003 -9.211 -5.419 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.690 -8.759 -5.271 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.445 -8.378 -3.259 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.761 -7.286 -3.641 1.00 0.00 H new ATOM 349 N GLN A 23 -2.581 -11.437 -1.167 1.00 0.00 N ATOM 350 CA GLN A 23 -2.241 -12.576 -0.326 1.00 0.00 C ATOM 351 C GLN A 23 -2.579 -12.321 1.143 1.00 0.00 C ATOM 352 O GLN A 23 -3.213 -13.163 1.777 1.00 0.00 O ATOM 353 CB GLN A 23 -0.752 -12.912 -0.494 1.00 0.00 C ATOM 354 CG GLN A 23 -0.347 -13.193 -1.948 1.00 0.00 C ATOM 355 CD GLN A 23 -1.098 -14.378 -2.553 1.00 0.00 C ATOM 356 OE1 GLN A 23 -0.654 -15.518 -2.438 1.00 0.00 O ATOM 357 NE2 GLN A 23 -2.235 -14.119 -3.203 1.00 0.00 N ATOM 0 H GLN A 23 -1.838 -10.740 -1.227 1.00 0.00 H new ATOM 0 HA GLN A 23 -2.842 -13.428 -0.645 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.156 -12.083 -0.113 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.513 -13.783 0.116 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.534 -12.304 -2.551 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.725 -13.388 -1.991 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.572 -13.159 -3.278 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.766 -14.881 -3.625 1.00 0.00 H new ATOM 366 N THR A 24 -2.151 -11.175 1.687 1.00 0.00 N ATOM 367 CA THR A 24 -2.202 -10.898 3.119 1.00 0.00 C ATOM 368 C THR A 24 -3.407 -10.039 3.515 1.00 0.00 C ATOM 369 O THR A 24 -3.696 -9.929 4.705 1.00 0.00 O ATOM 370 CB THR A 24 -0.883 -10.245 3.562 1.00 0.00 C ATOM 371 OG1 THR A 24 -0.697 -9.004 2.913 1.00 0.00 O ATOM 372 CG2 THR A 24 0.321 -11.145 3.269 1.00 0.00 C ATOM 0 H THR A 24 -1.757 -10.411 1.137 1.00 0.00 H new ATOM 0 HA THR A 24 -2.329 -11.848 3.638 1.00 0.00 H new ATOM 0 HB THR A 24 -0.951 -10.091 4.639 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.147 -8.603 3.209 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.235 -10.649 3.596 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.209 -12.088 3.804 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.378 -11.340 2.198 1.00 0.00 H new ATOM 380 N CYS A 25 -4.113 -9.442 2.543 1.00 0.00 N ATOM 381 CA CYS A 25 -5.367 -8.721 2.746 1.00 0.00 C ATOM 382 C CYS A 25 -5.204 -7.400 3.509 1.00 0.00 C ATOM 383 O CYS A 25 -6.187 -6.873 4.027 1.00 0.00 O ATOM 384 CB CYS A 25 -6.424 -9.624 3.403 1.00 0.00 C ATOM 385 SG CYS A 25 -6.607 -11.298 2.726 1.00 0.00 S ATOM 0 H CYS A 25 -3.814 -9.451 1.568 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.718 -8.443 1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.185 -9.711 4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.389 -9.122 3.334 1.00 0.00 H new ATOM 390 N LYS A 26 -3.985 -6.847 3.574 1.00 0.00 N ATOM 391 CA LYS A 26 -3.733 -5.546 4.185 1.00 0.00 C ATOM 392 C LYS A 26 -4.127 -4.456 3.189 1.00 0.00 C ATOM 393 O LYS A 26 -3.794 -4.556 2.009 1.00 0.00 O ATOM 394 CB LYS A 26 -2.254 -5.412 4.581 1.00 0.00 C ATOM 395 CG LYS A 26 -1.948 -5.977 5.976 1.00 0.00 C ATOM 396 CD LYS A 26 -2.299 -7.461 6.108 1.00 0.00 C ATOM 397 CE LYS A 26 -1.813 -8.027 7.444 1.00 0.00 C ATOM 398 NZ LYS A 26 -2.168 -9.450 7.576 1.00 0.00 N ATOM 0 H LYS A 26 -3.148 -7.295 3.202 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.327 -5.444 5.093 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.639 -5.928 3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.971 -4.360 4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.889 -5.839 6.194 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.504 -5.410 6.722 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.378 -7.591 6.026 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.847 -8.019 5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.732 -7.910 7.521 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.254 -7.461 8.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.791 -9.578 8.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.661 -9.766 6.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.303 -10.013 7.706 1.00 0.00 H new ATOM 412 N CYS A 27 -4.832 -3.425 3.669 1.00 0.00 N ATOM 413 CA CYS A 27 -5.372 -2.352 2.845 1.00 0.00 C ATOM 414 C CYS A 27 -4.464 -1.131 2.913 1.00 0.00 C ATOM 415 O CYS A 27 -4.003 -0.756 3.990 1.00 0.00 O ATOM 416 CB CYS A 27 -6.765 -1.962 3.338 1.00 0.00 C ATOM 417 SG CYS A 27 -7.972 -3.313 3.344 1.00 0.00 S ATOM 0 H CYS A 27 -5.044 -3.317 4.661 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.433 -2.705 1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.680 -1.565 4.349 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.145 -1.156 2.710 1.00 0.00 H new ATOM 422 N SER A 28 -4.220 -0.515 1.754 1.00 0.00 N ATOM 423 CA SER A 28 -3.515 0.751 1.636 1.00 0.00 C ATOM 424 C SER A 28 -4.161 1.606 0.550 1.00 0.00 C ATOM 425 O SER A 28 -4.645 1.081 -0.449 1.00 0.00 O ATOM 426 CB SER A 28 -2.032 0.505 1.344 1.00 0.00 C ATOM 427 OG SER A 28 -1.875 -0.292 0.187 1.00 0.00 O ATOM 0 H SER A 28 -4.516 -0.896 0.855 1.00 0.00 H new ATOM 0 HA SER A 28 -3.584 1.292 2.580 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.520 1.458 1.207 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.565 0.012 2.197 1.00 0.00 H new ATOM 0 HG SER A 28 -0.921 -0.436 0.016 1.00 0.00 H new ATOM 433 N CYS A 29 -4.154 2.927 0.739 1.00 0.00 N ATOM 434 CA CYS A 29 -4.542 3.873 -0.297 1.00 0.00 C ATOM 435 C CYS A 29 -3.408 4.088 -1.293 1.00 0.00 C ATOM 436 O CYS A 29 -2.252 4.238 -0.900 1.00 0.00 O ATOM 437 CB CYS A 29 -4.978 5.199 0.320 1.00 0.00 C ATOM 438 SG CYS A 29 -6.564 5.074 1.168 1.00 0.00 S ATOM 0 H CYS A 29 -3.878 3.367 1.617 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.389 3.452 -0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.218 5.536 1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.046 5.956 -0.462 1.00 0.00 H new ATOM 443 N LYS A 30 -3.756 4.122 -2.586 1.00 0.00 N ATOM 444 CA LYS A 30 -2.835 4.486 -3.653 1.00 0.00 C ATOM 445 C LYS A 30 -2.425 5.952 -3.484 1.00 0.00 C ATOM 446 O LYS A 30 -1.244 6.282 -3.559 1.00 0.00 O ATOM 447 CB LYS A 30 -3.508 4.232 -5.011 1.00 0.00 C ATOM 448 CG LYS A 30 -2.690 4.729 -6.213 1.00 0.00 C ATOM 449 CD LYS A 30 -1.302 4.077 -6.296 1.00 0.00 C ATOM 450 CE LYS A 30 -0.545 4.521 -7.552 1.00 0.00 C ATOM 451 NZ LYS A 30 -0.246 5.964 -7.531 1.00 0.00 N ATOM 0 H LYS A 30 -4.694 3.895 -2.916 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.932 3.877 -3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.687 3.163 -5.123 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.482 4.721 -5.020 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.239 4.522 -7.131 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.575 5.811 -6.147 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.723 4.338 -5.410 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.408 2.992 -6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.385 3.959 -7.633 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.138 4.286 -8.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.367 6.203 -8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.133 6.503 -7.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.239 6.205 -6.643 1.00 0.00 H new ATOM 465 N ASN A 31 -3.414 6.822 -3.249 1.00 0.00 N ATOM 466 CA ASN A 31 -3.207 8.231 -2.961 1.00 0.00 C ATOM 467 C ASN A 31 -2.724 8.377 -1.517 1.00 0.00 C ATOM 468 O ASN A 31 -3.395 7.911 -0.598 1.00 0.00 O ATOM 469 CB ASN A 31 -4.524 8.979 -3.184 1.00 0.00 C ATOM 470 CG ASN A 31 -4.397 10.481 -2.950 1.00 0.00 C ATOM 471 OD1 ASN A 31 -3.306 11.046 -3.000 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.531 11.130 -2.692 1.00 0.00 N ATOM 0 H ASN A 31 -4.398 6.553 -3.256 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.451 8.655 -3.622 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.869 8.802 -4.203 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.284 8.575 -2.516 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.516 12.136 -2.526 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.414 10.621 -2.660 1.00 0.00 H new ATOM 479 N THR A 32 -1.563 9.012 -1.325 1.00 0.00 N ATOM 480 CA THR A 32 -0.895 9.135 -0.036 1.00 0.00 C ATOM 481 C THR A 32 -0.792 10.597 0.397 1.00 0.00 C ATOM 482 O THR A 32 -0.995 11.518 -0.394 1.00 0.00 O ATOM 483 CB THR A 32 0.508 8.518 -0.129 1.00 0.00 C ATOM 484 OG1 THR A 32 1.220 9.129 -1.185 1.00 0.00 O ATOM 485 CG2 THR A 32 0.447 7.003 -0.345 1.00 0.00 C ATOM 0 H THR A 32 -1.053 9.464 -2.084 1.00 0.00 H new ATOM 0 HA THR A 32 -1.485 8.604 0.711 1.00 0.00 H new ATOM 0 HB THR A 32 1.021 8.695 0.816 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.059 9.500 -0.842 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.459 6.603 -0.406 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.078 6.537 0.489 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.084 6.789 -1.273 1.00 0.00 H new ATOM 493 N ASP A 33 -0.440 10.789 1.674 1.00 0.00 N ATOM 494 CA ASP A 33 -0.124 12.084 2.255 1.00 0.00 C ATOM 495 C ASP A 33 1.006 12.768 1.485 1.00 0.00 C ATOM 496 O ASP A 33 0.963 13.979 1.304 1.00 0.00 O ATOM 497 CB ASP A 33 0.229 11.921 3.739 1.00 0.00 C ATOM 498 CG ASP A 33 1.499 11.100 3.954 1.00 0.00 C ATOM 499 OD1 ASP A 33 1.410 9.863 3.795 1.00 0.00 O ATOM 500 OD2 ASP A 33 2.537 11.724 4.264 1.00 0.00 O ATOM 0 H ASP A 33 -0.367 10.023 2.343 1.00 0.00 H new ATOM 0 HA ASP A 33 -1.002 12.726 2.180 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.357 12.906 4.188 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.602 11.440 4.256 1.00 0.00 H new ATOM 505 N SER A 34 2.005 12.000 1.031 1.00 0.00 N ATOM 506 CA SER A 34 3.135 12.518 0.276 1.00 0.00 C ATOM 507 C SER A 34 2.688 13.088 -1.072 1.00 0.00 C ATOM 508 O SER A 34 3.101 14.187 -1.437 1.00 0.00 O ATOM 509 CB SER A 34 4.196 11.423 0.116 1.00 0.00 C ATOM 510 OG SER A 34 3.667 10.282 -0.528 1.00 0.00 O ATOM 0 H SER A 34 2.044 10.992 1.183 1.00 0.00 H new ATOM 0 HA SER A 34 3.582 13.345 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.037 11.810 -0.460 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.583 11.143 1.096 1.00 0.00 H new ATOM 0 HG SER A 34 4.367 9.602 -0.617 1.00 0.00 H new ATOM 516 N ARG A 35 1.842 12.350 -1.805 1.00 0.00 N ATOM 517 CA ARG A 35 1.309 12.788 -3.089 1.00 0.00 C ATOM 518 C ARG A 35 0.514 14.086 -2.930 1.00 0.00 C ATOM 519 O ARG A 35 0.703 15.018 -3.709 1.00 0.00 O ATOM 520 CB ARG A 35 0.445 11.684 -3.712 1.00 0.00 C ATOM 521 CG ARG A 35 1.311 10.536 -4.246 1.00 0.00 C ATOM 522 CD ARG A 35 0.425 9.400 -4.765 1.00 0.00 C ATOM 523 NE ARG A 35 1.218 8.329 -5.381 1.00 0.00 N ATOM 524 CZ ARG A 35 1.852 7.346 -4.719 1.00 0.00 C ATOM 525 NH1 ARG A 35 1.841 7.291 -3.380 1.00 0.00 N ATOM 526 NH2 ARG A 35 2.507 6.404 -5.410 1.00 0.00 N ATOM 0 H ARG A 35 1.511 11.429 -1.517 1.00 0.00 H new ATOM 0 HA ARG A 35 2.143 12.988 -3.762 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.252 11.301 -2.967 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.152 12.100 -4.523 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.955 10.899 -5.047 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.964 10.165 -3.456 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.161 8.991 -3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.282 9.795 -5.495 1.00 0.00 H new ATOM 0 HE ARG A 35 1.294 8.331 -6.398 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.345 8.004 -2.844 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.328 6.537 -2.897 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.522 6.437 -6.429 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.991 5.654 -4.917 1.00 0.00 H new ATOM 540 N CYS A 36 -0.362 14.155 -1.921 1.00 0.00 N ATOM 541 CA CYS A 36 -1.132 15.360 -1.644 1.00 0.00 C ATOM 542 C CYS A 36 -0.217 16.523 -1.250 1.00 0.00 C ATOM 543 O CYS A 36 -0.373 17.625 -1.770 1.00 0.00 O ATOM 544 CB CYS A 36 -2.187 15.086 -0.566 1.00 0.00 C ATOM 545 SG CYS A 36 -3.422 13.822 -0.968 1.00 0.00 S ATOM 0 H CYS A 36 -0.552 13.382 -1.283 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.651 15.652 -2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.675 14.787 0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.708 16.019 -0.350 1.00 0.00 H new ATOM 550 N LYS A 37 0.738 16.283 -0.345 1.00 0.00 N ATOM 551 CA LYS A 37 1.666 17.288 0.161 1.00 0.00 C ATOM 552 C LYS A 37 2.505 17.888 -0.968 1.00 0.00 C ATOM 553 O LYS A 37 2.738 19.094 -0.972 1.00 0.00 O ATOM 554 CB LYS A 37 2.541 16.663 1.256 1.00 0.00 C ATOM 555 CG LYS A 37 3.428 17.694 1.965 1.00 0.00 C ATOM 556 CD LYS A 37 4.368 17.041 2.990 1.00 0.00 C ATOM 557 CE LYS A 37 3.654 16.220 4.073 1.00 0.00 C ATOM 558 NZ LYS A 37 2.640 17.011 4.791 1.00 0.00 N ATOM 0 H LYS A 37 0.887 15.360 0.063 1.00 0.00 H new ATOM 0 HA LYS A 37 1.101 18.112 0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.902 16.173 1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.171 15.890 0.815 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.019 18.234 1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.799 18.428 2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.067 16.393 2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.958 17.821 3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.179 15.353 3.615 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.389 15.842 4.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.231 16.438 5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.084 17.861 5.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.888 17.293 4.130 1.00 0.00 H new ATOM 572 N ALA A 38 2.941 17.063 -1.929 1.00 0.00 N ATOM 573 CA ALA A 38 3.654 17.518 -3.117 1.00 0.00 C ATOM 574 C ALA A 38 2.842 18.550 -3.909 1.00 0.00 C ATOM 575 O ALA A 38 3.422 19.445 -4.523 1.00 0.00 O ATOM 576 CB ALA A 38 4.015 16.317 -3.995 1.00 0.00 C ATOM 0 H ALA A 38 2.805 16.053 -1.898 1.00 0.00 H new ATOM 0 HA ALA A 38 4.570 18.014 -2.795 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.548 16.661 -4.882 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.651 15.633 -3.433 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.104 15.800 -4.297 1.00 0.00 H new ATOM 582 N ARG A 39 1.507 18.443 -3.872 1.00 0.00 N ATOM 583 CA ARG A 39 0.586 19.341 -4.559 1.00 0.00 C ATOM 584 C ARG A 39 0.036 20.405 -3.596 1.00 0.00 C ATOM 585 O ARG A 39 -0.866 21.152 -3.970 1.00 0.00 O ATOM 586 CB ARG A 39 -0.562 18.513 -5.155 1.00 0.00 C ATOM 587 CG ARG A 39 -0.060 17.467 -6.158 1.00 0.00 C ATOM 588 CD ARG A 39 -1.227 16.607 -6.650 1.00 0.00 C ATOM 589 NE ARG A 39 -0.765 15.534 -7.539 1.00 0.00 N ATOM 590 CZ ARG A 39 -0.445 15.680 -8.836 1.00 0.00 C ATOM 591 NH1 ARG A 39 -0.527 16.875 -9.439 1.00 0.00 N ATOM 592 NH2 ARG A 39 -0.038 14.614 -9.538 1.00 0.00 N ATOM 0 H ARG A 39 1.031 17.708 -3.348 1.00 0.00 H new ATOM 0 HA ARG A 39 1.118 19.861 -5.356 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.103 18.013 -4.351 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.269 19.179 -5.650 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.418 17.962 -7.003 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.695 16.836 -5.690 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.748 16.175 -5.796 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.946 17.234 -7.177 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.680 14.600 -7.139 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.836 17.692 -8.912 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.280 16.967 -10.424 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.027 13.701 -9.088 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.207 14.715 -10.523 1.00 0.00 H new ATOM 606 N GLN A 40 0.583 20.489 -2.374 1.00 0.00 N ATOM 607 CA GLN A 40 0.213 21.440 -1.333 1.00 0.00 C ATOM 608 C GLN A 40 -1.230 21.224 -0.862 1.00 0.00 C ATOM 609 O GLN A 40 -1.988 22.178 -0.702 1.00 0.00 O ATOM 610 CB GLN A 40 0.492 22.889 -1.778 1.00 0.00 C ATOM 611 CG GLN A 40 1.840 23.074 -2.493 1.00 0.00 C ATOM 612 CD GLN A 40 3.012 22.479 -1.716 1.00 0.00 C ATOM 613 OE1 GLN A 40 3.260 22.861 -0.575 1.00 0.00 O ATOM 614 NE2 GLN A 40 3.738 21.540 -2.327 1.00 0.00 N ATOM 0 H GLN A 40 1.331 19.862 -2.078 1.00 0.00 H new ATOM 0 HA GLN A 40 0.845 21.257 -0.464 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.308 23.215 -2.443 1.00 0.00 H new ATOM 0 HB3 GLN A 40 0.464 23.539 -0.903 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.790 22.609 -3.478 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.018 24.138 -2.652 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.501 21.249 -3.275 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.530 21.114 -1.845 1.00 0.00 H new ATOM 623 N LEU A 41 -1.591 19.955 -0.639 1.00 0.00 N ATOM 624 CA LEU A 41 -2.899 19.498 -0.188 1.00 0.00 C ATOM 625 C LEU A 41 -2.696 18.468 0.928 1.00 0.00 C ATOM 626 O LEU A 41 -1.564 18.068 1.202 1.00 0.00 O ATOM 627 CB LEU A 41 -3.657 18.864 -1.365 1.00 0.00 C ATOM 628 CG LEU A 41 -3.902 19.783 -2.574 1.00 0.00 C ATOM 629 CD1 LEU A 41 -4.527 18.970 -3.713 1.00 0.00 C ATOM 630 CD2 LEU A 41 -4.838 20.948 -2.245 1.00 0.00 C ATOM 0 H LEU A 41 -0.939 19.182 -0.777 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.483 20.337 0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.100 17.990 -1.703 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.621 18.507 -1.002 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.935 20.195 -2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.701 19.620 -4.571 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.850 18.165 -3.999 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.475 18.546 -3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.977 21.565 -3.133 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.803 20.559 -1.919 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.402 21.551 -1.449 1.00 0.00 H new ATOM 642 N GLU A 42 -3.789 18.038 1.574 1.00 0.00 N ATOM 643 CA GLU A 42 -3.759 17.110 2.699 1.00 0.00 C ATOM 644 C GLU A 42 -4.679 15.925 2.414 1.00 0.00 C ATOM 645 O GLU A 42 -5.846 16.120 2.085 1.00 0.00 O ATOM 646 CB GLU A 42 -4.196 17.813 3.993 1.00 0.00 C ATOM 647 CG GLU A 42 -3.348 19.050 4.326 1.00 0.00 C ATOM 648 CD GLU A 42 -3.729 20.276 3.496 1.00 0.00 C ATOM 649 OE1 GLU A 42 -4.943 20.570 3.433 1.00 0.00 O ATOM 650 OE2 GLU A 42 -2.798 20.899 2.941 1.00 0.00 O ATOM 0 H GLU A 42 -4.732 18.334 1.320 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.738 16.752 2.829 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.241 18.110 3.902 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.137 17.106 4.821 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.459 19.286 5.384 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.296 18.818 4.160 1.00 0.00 H new ATOM 657 N LEU A 43 -4.165 14.697 2.550 1.00 0.00 N ATOM 658 CA LEU A 43 -4.947 13.489 2.336 1.00 0.00 C ATOM 659 C LEU A 43 -6.037 13.368 3.403 1.00 0.00 C ATOM 660 O LEU A 43 -5.733 13.355 4.595 1.00 0.00 O ATOM 661 CB LEU A 43 -4.025 12.260 2.384 1.00 0.00 C ATOM 662 CG LEU A 43 -4.743 10.949 2.015 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.867 10.812 0.493 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.972 9.752 2.578 1.00 0.00 C ATOM 0 H LEU A 43 -3.195 14.520 2.812 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.422 13.543 1.357 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.189 12.414 1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.605 12.167 3.386 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.743 10.971 2.448 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.377 9.879 0.252 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.439 11.651 0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.873 10.808 0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.488 8.829 2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.965 9.739 2.160 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.913 9.835 3.663 1.00 0.00 H new ATOM 676 N ASN A 44 -7.296 13.242 2.970 1.00 0.00 N ATOM 677 CA ASN A 44 -8.403 12.895 3.845 1.00 0.00 C ATOM 678 C ASN A 44 -8.478 11.373 3.850 1.00 0.00 C ATOM 679 O ASN A 44 -9.174 10.793 3.025 1.00 0.00 O ATOM 680 CB ASN A 44 -9.713 13.515 3.339 1.00 0.00 C ATOM 681 CG ASN A 44 -10.917 13.121 4.200 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.790 12.394 5.184 1.00 0.00 O ATOM 683 ND2 ASN A 44 -12.105 13.601 3.829 1.00 0.00 N ATOM 0 H ASN A 44 -7.569 13.380 1.997 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.250 13.281 4.853 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.617 14.601 3.328 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.887 13.200 2.310 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.940 13.367 4.366 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.179 14.202 3.008 1.00 0.00 H new ATOM 690 N GLU A 45 -7.753 10.750 4.784 1.00 0.00 N ATOM 691 CA GLU A 45 -7.587 9.309 4.950 1.00 0.00 C ATOM 692 C GLU A 45 -8.872 8.465 4.912 1.00 0.00 C ATOM 693 O GLU A 45 -8.781 7.252 4.732 1.00 0.00 O ATOM 694 CB GLU A 45 -6.766 9.024 6.208 1.00 0.00 C ATOM 695 CG GLU A 45 -7.504 9.326 7.512 1.00 0.00 C ATOM 696 CD GLU A 45 -7.781 10.814 7.722 1.00 0.00 C ATOM 697 OE1 GLU A 45 -6.797 11.549 7.952 1.00 0.00 O ATOM 698 OE2 GLU A 45 -8.970 11.193 7.640 1.00 0.00 O ATOM 0 H GLU A 45 -7.234 11.276 5.488 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.050 8.981 4.060 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.468 7.976 6.205 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.851 9.616 6.175 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.449 8.783 7.520 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.915 8.952 8.349 1.00 0.00 H new ATOM 705 N ARG A 46 -10.055 9.072 5.066 1.00 0.00 N ATOM 706 CA ARG A 46 -11.322 8.351 5.075 1.00 0.00 C ATOM 707 C ARG A 46 -11.742 7.999 3.646 1.00 0.00 C ATOM 708 O ARG A 46 -12.209 6.888 3.404 1.00 0.00 O ATOM 709 CB ARG A 46 -12.397 9.225 5.733 1.00 0.00 C ATOM 710 CG ARG A 46 -12.136 9.401 7.235 1.00 0.00 C ATOM 711 CD ARG A 46 -13.045 10.482 7.825 1.00 0.00 C ATOM 712 NE ARG A 46 -12.689 11.807 7.302 1.00 0.00 N ATOM 713 CZ ARG A 46 -13.340 12.948 7.572 1.00 0.00 C ATOM 714 NH1 ARG A 46 -14.417 12.954 8.369 1.00 0.00 N ATOM 715 NH2 ARG A 46 -12.903 14.094 7.034 1.00 0.00 N ATOM 0 H ARG A 46 -10.155 10.080 5.188 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.204 7.427 5.641 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.420 10.202 5.250 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.377 8.772 5.583 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -12.306 8.456 7.751 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -11.092 9.669 7.398 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -14.085 10.259 7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -12.961 10.481 8.912 1.00 0.00 H new ATOM 0 HE ARG A 46 -11.881 11.864 6.683 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -14.752 12.083 8.780 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -14.902 13.830 8.565 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.084 14.092 6.426 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -13.390 14.968 7.232 1.00 0.00 H new ATOM 729 N THR A 47 -11.574 8.940 2.708 1.00 0.00 N ATOM 730 CA THR A 47 -11.894 8.765 1.292 1.00 0.00 C ATOM 731 C THR A 47 -10.630 8.682 0.425 1.00 0.00 C ATOM 732 O THR A 47 -10.722 8.338 -0.752 1.00 0.00 O ATOM 733 CB THR A 47 -12.827 9.901 0.841 1.00 0.00 C ATOM 734 OG1 THR A 47 -13.247 9.683 -0.489 1.00 0.00 O ATOM 735 CG2 THR A 47 -12.168 11.280 0.950 1.00 0.00 C ATOM 0 H THR A 47 -11.202 9.866 2.922 1.00 0.00 H new ATOM 0 HA THR A 47 -12.409 7.813 1.162 1.00 0.00 H new ATOM 0 HB THR A 47 -13.686 9.893 1.512 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.519 9.270 -0.998 1.00 0.00 H new ATOM 0 HG21 THR A 47 -12.870 12.046 0.619 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.887 11.468 1.986 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.278 11.308 0.322 1.00 0.00 H new ATOM 743 N CYS A 48 -9.466 9.008 1.000 1.00 0.00 N ATOM 744 CA CYS A 48 -8.175 9.120 0.345 1.00 0.00 C ATOM 745 C CYS A 48 -8.237 9.991 -0.909 1.00 0.00 C ATOM 746 O CYS A 48 -7.891 9.552 -2.003 1.00 0.00 O ATOM 747 CB CYS A 48 -7.559 7.737 0.131 1.00 0.00 C ATOM 748 SG CYS A 48 -7.010 6.995 1.687 1.00 0.00 S ATOM 0 H CYS A 48 -9.407 9.212 1.998 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.492 9.654 1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.290 7.084 -0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.713 7.818 -0.551 1.00 0.00 H new ATOM 753 N ARG A 49 -8.659 11.245 -0.716 1.00 0.00 N ATOM 754 CA ARG A 49 -8.616 12.314 -1.704 1.00 0.00 C ATOM 755 C ARG A 49 -7.879 13.500 -1.084 1.00 0.00 C ATOM 756 O ARG A 49 -7.870 13.654 0.137 1.00 0.00 O ATOM 757 CB ARG A 49 -10.032 12.705 -2.144 1.00 0.00 C ATOM 758 CG ARG A 49 -10.656 11.602 -3.009 1.00 0.00 C ATOM 759 CD ARG A 49 -12.062 11.986 -3.477 1.00 0.00 C ATOM 760 NE ARG A 49 -13.037 11.872 -2.386 1.00 0.00 N ATOM 761 CZ ARG A 49 -14.270 12.402 -2.382 1.00 0.00 C ATOM 762 NH1 ARG A 49 -14.700 13.167 -3.395 1.00 0.00 N ATOM 763 NH2 ARG A 49 -15.084 12.153 -1.348 1.00 0.00 N ATOM 0 H ARG A 49 -9.056 11.550 0.173 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.089 11.981 -2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.655 12.882 -1.267 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.999 13.639 -2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.021 11.414 -3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.701 10.673 -2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.055 13.008 -3.856 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.361 11.342 -4.304 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.753 11.345 -1.560 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -14.087 13.356 -4.188 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -15.641 13.561 -3.373 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -14.764 11.567 -0.577 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -16.024 12.549 -1.332 1.00 0.00 H new ATOM 777 N CYS A 50 -7.257 14.332 -1.926 1.00 0.00 N ATOM 778 CA CYS A 50 -6.426 15.441 -1.483 1.00 0.00 C ATOM 779 C CYS A 50 -7.291 16.689 -1.306 1.00 0.00 C ATOM 780 O CYS A 50 -8.014 17.075 -2.224 1.00 0.00 O ATOM 781 CB CYS A 50 -5.315 15.695 -2.506 1.00 0.00 C ATOM 782 SG CYS A 50 -4.148 14.345 -2.816 1.00 0.00 S ATOM 0 H CYS A 50 -7.321 14.248 -2.941 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.966 15.195 -0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.783 15.961 -3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.746 16.564 -2.177 1.00 0.00 H new ATOM 787 N ASP A 51 -7.219 17.302 -0.118 1.00 0.00 N ATOM 788 CA ASP A 51 -8.067 18.404 0.316 1.00 0.00 C ATOM 789 C ASP A 51 -7.271 19.706 0.418 1.00 0.00 C ATOM 790 O ASP A 51 -6.095 19.700 0.779 1.00 0.00 O ATOM 791 CB ASP A 51 -8.691 18.045 1.671 1.00 0.00 C ATOM 792 CG ASP A 51 -9.574 19.166 2.215 1.00 0.00 C ATOM 793 OD1 ASP A 51 -10.555 19.507 1.520 1.00 0.00 O ATOM 794 OD2 ASP A 51 -9.249 19.666 3.315 1.00 0.00 O ATOM 0 H ASP A 51 -6.539 17.028 0.591 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.854 18.561 -0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.284 17.136 1.567 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -7.899 17.828 2.388 1.00 0.00 H new ATOM 799 N LYS A 52 -7.940 20.821 0.103 1.00 0.00 N ATOM 800 CA LYS A 52 -7.397 22.170 0.144 1.00 0.00 C ATOM 801 C LYS A 52 -7.363 22.663 1.598 1.00 0.00 C ATOM 802 O LYS A 52 -8.379 22.552 2.283 1.00 0.00 O ATOM 803 CB LYS A 52 -8.278 23.049 -0.763 1.00 0.00 C ATOM 804 CG LYS A 52 -7.846 24.519 -0.874 1.00 0.00 C ATOM 805 CD LYS A 52 -8.594 25.416 0.123 1.00 0.00 C ATOM 806 CE LYS A 52 -8.129 26.874 0.040 1.00 0.00 C ATOM 807 NZ LYS A 52 -6.750 27.041 0.531 1.00 0.00 N ATOM 0 H LYS A 52 -8.914 20.800 -0.199 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.371 22.209 -0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -8.289 22.614 -1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.302 23.016 -0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.773 24.596 -0.697 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.028 24.875 -1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -9.665 25.365 -0.075 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.439 25.042 1.135 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.190 27.216 -0.993 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.801 27.503 0.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.504 28.051 0.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.677 26.661 1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -6.095 26.529 -0.094 1.00 0.00 H new ATOM 821 N PRO A 53 -6.232 23.208 2.089 1.00 0.00 N ATOM 822 CA PRO A 53 -6.125 23.743 3.441 1.00 0.00 C ATOM 823 C PRO A 53 -6.887 25.068 3.543 1.00 0.00 C ATOM 824 O PRO A 53 -6.312 26.139 3.361 1.00 0.00 O ATOM 825 CB PRO A 53 -4.624 23.918 3.700 1.00 0.00 C ATOM 826 CG PRO A 53 -4.048 24.148 2.304 1.00 0.00 C ATOM 827 CD PRO A 53 -4.950 23.305 1.404 1.00 0.00 C ATOM 0 HA PRO A 53 -6.566 23.082 4.188 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.426 24.762 4.360 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -4.192 23.036 4.172 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -4.076 25.202 2.027 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -3.007 23.829 2.241 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -5.066 23.769 0.425 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.521 22.317 1.239 1.00 0.00 H new