USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 Single : A 7 THR OG1 : rot 180:sc= 0.0246 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 149:sc= -1.68 (180deg=-3.28!) USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.0333 (180deg=-0.296) USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= -0.0367 (180deg=-0.364) USER MOD Single : A 19 LYS NZ :NH3+ -140:sc= -0.469 (180deg=-2.37!) USER MOD Single : A 20 MET CE :methyl -167:sc= -15.7! (180deg=-16.1!) USER MOD Single : A 23 ASN : amide:sc= -0.0176 X(o=-0.018,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0182) USER MOD Single : A 30 GLN : amide:sc= -0.0357 K(o=-0.036,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -15.115 4.429 -3.213 1.00 0.00 N ATOM 77 CA GLU A 6 -14.166 4.948 -4.177 1.00 0.00 C ATOM 78 C GLU A 6 -12.822 4.253 -4.009 1.00 0.00 C ATOM 79 O GLU A 6 -12.248 3.763 -4.979 1.00 0.00 O ATOM 80 CB GLU A 6 -14.023 6.455 -3.987 1.00 0.00 C ATOM 81 CG GLU A 6 -14.230 6.804 -2.516 1.00 0.00 C ATOM 82 CD GLU A 6 -13.257 7.888 -2.073 1.00 0.00 C ATOM 83 OE1 GLU A 6 -12.158 7.940 -2.666 1.00 0.00 O ATOM 84 OE2 GLU A 6 -13.631 8.643 -1.150 1.00 0.00 O ATOM 0 HA GLU A 6 -14.527 4.754 -5.187 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -13.036 6.781 -4.314 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.753 6.981 -4.603 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.254 7.143 -2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.092 5.913 -1.904 1.00 0.00 H new ATOM 91 N THR A 7 -12.320 4.211 -2.773 1.00 0.00 N ATOM 92 CA THR A 7 -11.049 3.576 -2.489 1.00 0.00 C ATOM 93 C THR A 7 -11.280 2.168 -1.961 1.00 0.00 C ATOM 94 O THR A 7 -11.455 1.231 -2.737 1.00 0.00 O ATOM 95 CB THR A 7 -10.279 4.415 -1.473 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.988 5.605 -1.211 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.902 4.757 -2.035 1.00 0.00 C ATOM 0 H THR A 7 -12.782 4.613 -1.957 1.00 0.00 H new ATOM 0 HA THR A 7 -10.461 3.506 -3.404 1.00 0.00 H new ATOM 0 HB THR A 7 -10.164 3.850 -0.548 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.494 6.143 -0.557 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.352 5.356 -1.310 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.353 3.837 -2.237 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.017 5.322 -2.960 1.00 0.00 H new ATOM 105 N PHE A 8 -11.280 2.019 -0.634 1.00 0.00 N ATOM 106 CA PHE A 8 -11.490 0.727 -0.011 1.00 0.00 C ATOM 107 C PHE A 8 -11.627 -0.346 -1.082 1.00 0.00 C ATOM 108 O PHE A 8 -10.818 -1.269 -1.145 1.00 0.00 O ATOM 109 CB PHE A 8 -12.739 0.782 0.863 1.00 0.00 C ATOM 110 CG PHE A 8 -12.877 2.071 1.638 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.884 3.297 0.961 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.993 2.041 3.033 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.009 4.492 1.679 1.00 0.00 C ATOM 114 CE2 PHE A 8 -13.118 3.236 3.751 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.126 4.462 3.074 1.00 0.00 C ATOM 0 H PHE A 8 -11.136 2.785 0.024 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.634 0.478 0.617 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.619 0.650 0.234 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.720 -0.053 1.563 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.793 3.320 -0.115 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.986 1.096 3.555 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.015 5.437 1.157 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.208 3.213 4.827 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.222 5.384 3.628 1.00 0.00 H new ATOM 125 N SER A 9 -12.655 -0.223 -1.925 1.00 0.00 N ATOM 126 CA SER A 9 -12.890 -1.181 -2.987 1.00 0.00 C ATOM 127 C SER A 9 -11.561 -1.691 -3.526 1.00 0.00 C ATOM 128 O SER A 9 -11.302 -2.893 -3.509 1.00 0.00 O ATOM 129 CB SER A 9 -13.705 -0.520 -4.095 1.00 0.00 C ATOM 130 OG SER A 9 -14.276 -1.515 -4.915 1.00 0.00 O ATOM 0 H SER A 9 -13.335 0.536 -1.885 1.00 0.00 H new ATOM 0 HA SER A 9 -13.451 -2.031 -2.598 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.488 0.104 -3.663 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.067 0.135 -4.689 1.00 0.00 H new ATOM 0 HG SER A 9 -14.801 -1.091 -5.626 1.00 0.00 H new ATOM 136 N ASP A 10 -10.717 -0.774 -4.004 1.00 0.00 N ATOM 137 CA ASP A 10 -9.422 -1.135 -4.545 1.00 0.00 C ATOM 138 C ASP A 10 -8.324 -0.693 -3.589 1.00 0.00 C ATOM 139 O ASP A 10 -7.197 -1.176 -3.669 1.00 0.00 O ATOM 140 CB ASP A 10 -9.244 -0.484 -5.913 1.00 0.00 C ATOM 141 CG ASP A 10 -9.422 -1.504 -7.028 1.00 0.00 C ATOM 142 OD1 ASP A 10 -8.598 -2.443 -7.076 1.00 0.00 O ATOM 143 OD2 ASP A 10 -10.379 -1.326 -7.812 1.00 0.00 O ATOM 0 H ASP A 10 -10.916 0.226 -4.024 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.360 -2.217 -4.662 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.968 0.322 -6.033 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.253 -0.035 -5.980 1.00 0.00 H new ATOM 148 N LEU A 11 -8.655 0.230 -2.682 1.00 0.00 N ATOM 149 CA LEU A 11 -7.697 0.732 -1.717 1.00 0.00 C ATOM 150 C LEU A 11 -7.307 -0.377 -0.751 1.00 0.00 C ATOM 151 O LEU A 11 -6.183 -0.872 -0.791 1.00 0.00 O ATOM 152 CB LEU A 11 -8.304 1.914 -0.966 1.00 0.00 C ATOM 153 CG LEU A 11 -7.187 2.796 -0.417 1.00 0.00 C ATOM 154 CD1 LEU A 11 -7.650 3.457 0.878 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.954 1.940 -0.139 1.00 0.00 C ATOM 0 H LEU A 11 -9.585 0.641 -2.603 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.798 1.069 -2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.944 2.492 -1.633 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.933 1.556 -0.151 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.939 3.565 -1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.852 4.087 1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.531 4.068 0.680 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.899 2.689 1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.155 2.569 0.253 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.202 1.171 0.592 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.623 1.468 -1.064 1.00 0.00 H new ATOM 167 N TRP A 12 -8.240 -0.769 0.120 1.00 0.00 N ATOM 168 CA TRP A 12 -7.985 -1.817 1.088 1.00 0.00 C ATOM 169 C TRP A 12 -7.392 -3.033 0.390 1.00 0.00 C ATOM 170 O TRP A 12 -6.535 -3.715 0.947 1.00 0.00 O ATOM 171 CB TRP A 12 -9.287 -2.182 1.795 1.00 0.00 C ATOM 172 CG TRP A 12 -9.786 -3.565 1.524 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.945 -3.868 0.900 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.166 -4.844 1.855 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.084 -5.237 0.823 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.012 -5.890 1.398 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.974 -5.228 2.496 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.696 -7.241 1.567 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.647 -6.581 2.670 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.504 -7.587 2.208 1.00 0.00 C ATOM 0 H TRP A 12 -9.178 -0.370 0.168 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.269 -1.465 1.830 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.144 -2.067 2.869 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.056 -1.469 1.498 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.654 -3.148 0.520 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.880 -5.709 0.394 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.299 -4.468 2.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.365 -8.008 1.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.725 -6.849 3.165 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.245 -8.626 2.347 1.00 0.00 H new ATOM 191 N LYS A 13 -7.851 -3.303 -0.834 1.00 0.00 N ATOM 192 CA LYS A 13 -7.365 -4.434 -1.600 1.00 0.00 C ATOM 193 C LYS A 13 -5.950 -4.157 -2.089 1.00 0.00 C ATOM 194 O LYS A 13 -5.148 -5.077 -2.229 1.00 0.00 O ATOM 195 CB LYS A 13 -8.302 -4.693 -2.775 1.00 0.00 C ATOM 196 CG LYS A 13 -8.336 -6.188 -3.078 1.00 0.00 C ATOM 197 CD LYS A 13 -8.178 -6.406 -4.580 1.00 0.00 C ATOM 198 CE LYS A 13 -9.473 -6.019 -5.290 1.00 0.00 C ATOM 199 NZ LYS A 13 -9.580 -4.559 -5.432 1.00 0.00 N ATOM 0 H LYS A 13 -8.561 -2.747 -1.310 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.342 -5.322 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.305 -4.336 -2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.964 -4.141 -3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.537 -6.697 -2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.277 -6.618 -2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.350 -5.808 -4.960 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.937 -7.449 -4.783 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.506 -6.487 -6.274 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.327 -6.397 -4.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.109 -4.332 -6.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.079 -4.166 -4.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.628 -4.145 -5.489 1.00 0.00 H new ATOM 213 N LEU A 14 -5.646 -2.883 -2.350 1.00 0.00 N ATOM 214 CA LEU A 14 -4.333 -2.491 -2.822 1.00 0.00 C ATOM 215 C LEU A 14 -3.274 -2.914 -1.814 1.00 0.00 C ATOM 216 O LEU A 14 -2.243 -3.468 -2.189 1.00 0.00 O ATOM 217 CB LEU A 14 -4.300 -0.981 -3.038 1.00 0.00 C ATOM 218 CG LEU A 14 -4.058 -0.684 -4.515 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.558 -0.689 -4.795 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.739 -1.751 -5.367 1.00 0.00 C ATOM 0 H LEU A 14 -6.301 -2.109 -2.239 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.122 -2.985 -3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.242 -0.536 -2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.512 -0.533 -2.432 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.470 0.294 -4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.384 -0.477 -5.850 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.072 0.074 -4.187 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.145 -1.667 -4.549 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.566 -1.539 -6.422 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.327 -2.730 -5.121 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.810 -1.747 -5.167 1.00 0.00 H new ATOM 232 N LEU A 15 -3.532 -2.653 -0.530 1.00 0.00 N ATOM 233 CA LEU A 15 -2.602 -3.007 0.524 1.00 0.00 C ATOM 234 C LEU A 15 -2.561 -4.520 0.690 1.00 0.00 C ATOM 235 O LEU A 15 -1.731 -5.043 1.430 1.00 0.00 O ATOM 236 CB LEU A 15 -3.028 -2.332 1.825 1.00 0.00 C ATOM 237 CG LEU A 15 -1.953 -1.340 2.258 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.145 -0.023 1.512 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.063 -1.095 3.761 1.00 0.00 C ATOM 0 H LEU A 15 -4.383 -2.196 -0.203 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.601 -2.663 0.262 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.979 -1.817 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.182 -3.080 2.602 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.969 -1.747 2.027 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.377 0.686 1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.066 -0.198 0.439 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.129 0.385 1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.295 -0.386 4.071 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.047 -0.688 3.992 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.925 -2.036 4.294 1.00 0.00 H new ATOM 251 N LYS A 16 -3.461 -5.222 -0.003 1.00 0.00 N ATOM 252 CA LYS A 16 -3.522 -6.668 0.072 1.00 0.00 C ATOM 253 C LYS A 16 -2.385 -7.277 -0.736 1.00 0.00 C ATOM 254 O LYS A 16 -2.380 -8.477 -1.000 1.00 0.00 O ATOM 255 CB LYS A 16 -4.873 -7.148 -0.450 1.00 0.00 C ATOM 256 CG LYS A 16 -5.354 -8.326 0.392 1.00 0.00 C ATOM 257 CD LYS A 16 -6.599 -8.934 -0.248 1.00 0.00 C ATOM 258 CE LYS A 16 -6.754 -10.380 0.213 1.00 0.00 C ATOM 259 NZ LYS A 16 -5.761 -11.250 -0.436 1.00 0.00 N ATOM 0 H LYS A 16 -4.155 -4.803 -0.622 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.414 -6.985 1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.600 -6.337 -0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.786 -7.445 -1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.568 -9.077 0.469 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.578 -7.995 1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.481 -8.357 0.028 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.519 -8.894 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.638 -10.435 1.295 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.759 -10.733 -0.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.088 -12.237 -0.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.641 -10.960 -1.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.851 -11.169 0.061 1.00 0.00 H new ATOM 273 N LYS A 17 -1.418 -6.444 -1.130 1.00 0.00 N ATOM 274 CA LYS A 17 -0.283 -6.904 -1.905 1.00 0.00 C ATOM 275 C LYS A 17 0.814 -5.850 -1.894 1.00 0.00 C ATOM 276 O LYS A 17 1.997 -6.181 -1.853 1.00 0.00 O ATOM 277 CB LYS A 17 -0.731 -7.202 -3.333 1.00 0.00 C ATOM 278 CG LYS A 17 0.336 -6.720 -4.312 1.00 0.00 C ATOM 279 CD LYS A 17 0.403 -5.196 -4.281 1.00 0.00 C ATOM 280 CE LYS A 17 0.361 -4.656 -5.708 1.00 0.00 C ATOM 281 NZ LYS A 17 -0.943 -4.923 -6.334 1.00 0.00 N ATOM 0 H LYS A 17 -1.407 -5.446 -0.920 1.00 0.00 H new ATOM 0 HA LYS A 17 0.116 -7.817 -1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.897 -8.272 -3.458 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.679 -6.706 -3.539 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.305 -7.143 -4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.102 -7.064 -5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.431 -4.796 -3.705 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.318 -4.871 -3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.552 -3.583 -5.700 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.153 -5.117 -6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.148 -4.186 -7.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.920 -5.852 -6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.685 -4.921 -5.605 1.00 0.00 H new ATOM 295 N TRP A 18 0.420 -4.575 -1.930 1.00 0.00 N ATOM 296 CA TRP A 18 1.373 -3.483 -1.921 1.00 0.00 C ATOM 297 C TRP A 18 1.977 -3.333 -0.533 1.00 0.00 C ATOM 298 O TRP A 18 3.183 -3.139 -0.395 1.00 0.00 O ATOM 299 CB TRP A 18 0.673 -2.196 -2.349 1.00 0.00 C ATOM 300 CG TRP A 18 1.526 -1.243 -3.124 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.352 -0.919 -4.424 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.689 -0.482 -2.676 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.320 -0.016 -4.808 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.173 0.289 -3.768 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.385 -0.364 -1.460 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.284 1.130 -3.660 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.501 0.477 -1.341 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.952 1.224 -2.436 1.00 0.00 C ATOM 0 H TRP A 18 -0.556 -4.282 -1.966 1.00 0.00 H new ATOM 0 HA TRP A 18 2.180 -3.694 -2.623 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.196 -2.456 -2.953 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.302 -1.688 -1.459 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.574 -1.308 -5.064 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.396 0.378 -5.746 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.054 -0.931 -0.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.622 1.701 -4.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.018 0.549 -0.395 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.812 1.870 -2.335 1.00 0.00 H new ATOM 319 N LYS A 19 1.134 -3.423 0.499 1.00 0.00 N ATOM 320 CA LYS A 19 1.589 -3.297 1.869 1.00 0.00 C ATOM 321 C LYS A 19 2.960 -3.942 2.021 1.00 0.00 C ATOM 322 O LYS A 19 3.849 -3.374 2.651 1.00 0.00 O ATOM 323 CB LYS A 19 0.576 -3.953 2.803 1.00 0.00 C ATOM 324 CG LYS A 19 1.011 -3.744 4.251 1.00 0.00 C ATOM 325 CD LYS A 19 -0.105 -4.198 5.188 1.00 0.00 C ATOM 326 CE LYS A 19 0.036 -5.692 5.462 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.507 -6.486 4.349 1.00 0.00 N ATOM 0 H LYS A 19 0.131 -3.583 0.402 1.00 0.00 H new ATOM 0 HA LYS A 19 1.676 -2.243 2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.413 -3.524 2.643 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.500 -5.018 2.585 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.922 -4.307 4.453 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.241 -2.693 4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.058 -3.640 6.123 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.077 -3.990 4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.087 -5.940 5.612 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.486 -5.947 6.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.020 -7.308 4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.158 -5.899 3.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.272 -6.813 3.743 1.00 0.00 H new ATOM 341 N MET A 20 3.128 -5.133 1.442 1.00 0.00 N ATOM 342 CA MET A 20 4.387 -5.847 1.519 1.00 0.00 C ATOM 343 C MET A 20 5.545 -4.861 1.483 1.00 0.00 C ATOM 344 O MET A 20 6.488 -4.977 2.263 1.00 0.00 O ATOM 345 CB MET A 20 4.482 -6.834 0.359 1.00 0.00 C ATOM 346 CG MET A 20 5.872 -6.752 -0.266 1.00 0.00 C ATOM 347 SD MET A 20 5.859 -6.527 -2.062 1.00 0.00 S ATOM 348 CE MET A 20 4.808 -5.057 -2.161 1.00 0.00 C ATOM 0 H MET A 20 2.401 -5.617 0.915 1.00 0.00 H new ATOM 0 HA MET A 20 4.438 -6.400 2.457 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.290 -7.847 0.713 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.722 -6.608 -0.388 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.416 -5.925 0.190 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.421 -7.663 -0.028 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.496 -4.902 -3.194 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.928 -5.196 -1.533 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.366 -4.187 -1.816 1.00 0.00 H new ATOM 358 N ARG A 21 5.471 -3.886 0.574 1.00 0.00 N ATOM 359 CA ARG A 21 6.511 -2.885 0.440 1.00 0.00 C ATOM 360 C ARG A 21 6.156 -1.659 1.268 1.00 0.00 C ATOM 361 O ARG A 21 7.007 -1.111 1.966 1.00 0.00 O ATOM 362 CB ARG A 21 6.672 -2.515 -1.032 1.00 0.00 C ATOM 363 CG ARG A 21 7.476 -3.599 -1.744 1.00 0.00 C ATOM 364 CD ARG A 21 7.153 -3.575 -3.235 1.00 0.00 C ATOM 365 NE ARG A 21 7.239 -4.917 -3.813 1.00 0.00 N ATOM 366 CZ ARG A 21 6.771 -5.213 -5.033 1.00 0.00 C ATOM 367 NH1 ARG A 21 6.195 -4.260 -5.779 1.00 0.00 N ATOM 368 NH2 ARG A 21 6.879 -6.462 -5.507 1.00 0.00 N ATOM 0 H ARG A 21 4.695 -3.775 -0.079 1.00 0.00 H new ATOM 0 HA ARG A 21 7.456 -3.285 0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.694 -2.407 -1.500 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.177 -1.553 -1.123 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.543 -3.436 -1.589 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.239 -4.577 -1.325 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.151 -3.173 -3.387 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.845 -2.909 -3.750 1.00 0.00 H new ATOM 0 HE ARG A 21 7.674 -5.658 -3.264 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.113 -3.310 -5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.839 -4.485 -6.708 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.317 -7.187 -4.939 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.523 -6.688 -6.436 1.00 0.00 H new ATOM 382 N ARG A 22 4.895 -1.228 1.191 1.00 0.00 N ATOM 383 CA ARG A 22 4.435 -0.071 1.931 1.00 0.00 C ATOM 384 C ARG A 22 4.493 -0.357 3.425 1.00 0.00 C ATOM 385 O ARG A 22 3.857 0.335 4.217 1.00 0.00 O ATOM 386 CB ARG A 22 3.012 0.274 1.502 1.00 0.00 C ATOM 387 CG ARG A 22 2.514 1.472 2.305 1.00 0.00 C ATOM 388 CD ARG A 22 3.649 2.478 2.475 1.00 0.00 C ATOM 389 NE ARG A 22 4.340 2.708 1.206 1.00 0.00 N ATOM 390 CZ ARG A 22 3.779 3.367 0.183 1.00 0.00 C ATOM 391 NH1 ARG A 22 2.533 3.847 0.298 1.00 0.00 N ATOM 392 NH2 ARG A 22 4.463 3.545 -0.955 1.00 0.00 N ATOM 0 H ARG A 22 4.177 -1.672 0.618 1.00 0.00 H new ATOM 0 HA ARG A 22 5.081 0.781 1.719 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.987 0.502 0.436 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.356 -0.582 1.661 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.672 1.940 1.795 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.154 1.145 3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.251 3.420 2.853 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.357 2.111 3.218 1.00 0.00 H new ATOM 0 HE ARG A 22 5.289 2.352 1.095 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.012 3.711 1.164 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.106 4.349 -0.481 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.411 3.179 -1.043 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.036 4.047 -1.734 1.00 0.00 H new ATOM 406 N ASN A 23 5.259 -1.381 3.809 1.00 0.00 N ATOM 407 CA ASN A 23 5.395 -1.751 5.203 1.00 0.00 C ATOM 408 C ASN A 23 6.805 -2.258 5.470 1.00 0.00 C ATOM 409 O ASN A 23 7.066 -2.858 6.511 1.00 0.00 O ATOM 410 CB ASN A 23 4.362 -2.820 5.547 1.00 0.00 C ATOM 411 CG ASN A 23 3.655 -2.491 6.854 1.00 0.00 C ATOM 412 OD1 ASN A 23 3.829 -3.191 7.849 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.856 -1.422 6.850 1.00 0.00 N ATOM 0 H ASN A 23 5.793 -1.965 3.165 1.00 0.00 H new ATOM 0 HA ASN A 23 5.221 -0.878 5.832 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.631 -2.897 4.743 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.851 -3.791 5.628 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.357 -1.155 7.699 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.744 -0.872 5.998 1.00 0.00 H new ATOM 420 N GLN A 24 7.717 -2.014 4.526 1.00 0.00 N ATOM 421 CA GLN A 24 9.093 -2.447 4.663 1.00 0.00 C ATOM 422 C GLN A 24 9.944 -1.819 3.569 1.00 0.00 C ATOM 423 O GLN A 24 10.353 -0.665 3.682 1.00 0.00 O ATOM 424 CB GLN A 24 9.156 -3.970 4.590 1.00 0.00 C ATOM 425 CG GLN A 24 8.757 -4.562 5.938 1.00 0.00 C ATOM 426 CD GLN A 24 9.565 -5.816 6.240 1.00 0.00 C ATOM 427 OE1 GLN A 24 10.312 -5.856 7.215 1.00 0.00 O ATOM 428 NE2 GLN A 24 9.414 -6.842 5.399 1.00 0.00 N ATOM 0 H GLN A 24 7.518 -1.516 3.658 1.00 0.00 H new ATOM 0 HA GLN A 24 9.484 -2.126 5.628 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.489 -4.335 3.809 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.163 -4.290 4.324 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.915 -3.824 6.725 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.694 -4.802 5.934 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.781 -6.760 4.603 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.931 -7.708 5.552 1.00 0.00 H new ATOM 437 N PHE A 25 10.210 -2.581 2.505 1.00 0.00 N ATOM 438 CA PHE A 25 11.009 -2.094 1.399 1.00 0.00 C ATOM 439 C PHE A 25 10.747 -0.609 1.186 1.00 0.00 C ATOM 440 O PHE A 25 11.671 0.153 0.913 1.00 0.00 O ATOM 441 CB PHE A 25 10.671 -2.889 0.140 1.00 0.00 C ATOM 442 CG PHE A 25 11.076 -2.195 -1.138 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.490 -0.972 -1.487 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.036 -2.775 -1.976 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.864 -0.330 -2.673 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.410 -2.133 -3.162 1.00 0.00 C ATOM 447 CZ PHE A 25 11.824 -0.910 -3.511 1.00 0.00 C ATOM 0 H PHE A 25 9.878 -3.539 2.395 1.00 0.00 H new ATOM 0 HA PHE A 25 12.067 -2.226 1.624 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.165 -3.859 0.189 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.598 -3.078 0.117 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.749 -0.524 -0.841 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.488 -3.718 -1.707 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.412 0.613 -2.942 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.151 -2.581 -3.808 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.112 -0.414 -4.426 1.00 0.00 H new ATOM 457 N TRP A 26 9.483 -0.199 1.312 1.00 0.00 N ATOM 458 CA TRP A 26 9.112 1.190 1.135 1.00 0.00 C ATOM 459 C TRP A 26 10.034 2.081 1.954 1.00 0.00 C ATOM 460 O TRP A 26 10.487 3.118 1.474 1.00 0.00 O ATOM 461 CB TRP A 26 7.658 1.385 1.556 1.00 0.00 C ATOM 462 CG TRP A 26 7.447 1.578 3.023 1.00 0.00 C ATOM 463 CD1 TRP A 26 7.009 0.630 3.880 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.657 2.778 3.829 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.932 1.157 5.152 1.00 0.00 N ATOM 466 CE2 TRP A 26 7.321 2.481 5.178 1.00 0.00 C ATOM 467 CE3 TRP A 26 8.096 4.086 3.558 1.00 0.00 C ATOM 468 CZ2 TRP A 26 7.415 3.428 6.201 1.00 0.00 C ATOM 469 CZ3 TRP A 26 8.194 5.044 4.578 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.855 4.720 5.897 1.00 0.00 C ATOM 0 H TRP A 26 8.704 -0.818 1.537 1.00 0.00 H new ATOM 0 HA TRP A 26 9.214 1.465 0.085 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.256 2.250 1.029 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.082 0.518 1.232 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.758 -0.385 3.610 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.626 0.633 5.972 1.00 0.00 H new ATOM 0 HE3 TRP A 26 8.362 4.358 2.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 7.151 3.165 7.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.534 6.042 4.343 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.933 5.464 6.676 1.00 0.00 H new ATOM 481 N VAL A 27 10.312 1.674 3.195 1.00 0.00 N ATOM 482 CA VAL A 27 11.177 2.435 4.074 1.00 0.00 C ATOM 483 C VAL A 27 12.360 2.980 3.286 1.00 0.00 C ATOM 484 O VAL A 27 12.719 4.146 3.429 1.00 0.00 O ATOM 485 CB VAL A 27 11.652 1.542 5.216 1.00 0.00 C ATOM 486 CG1 VAL A 27 10.455 0.823 5.831 1.00 0.00 C ATOM 487 CG2 VAL A 27 12.643 0.514 4.679 1.00 0.00 C ATOM 0 H VAL A 27 9.944 0.816 3.607 1.00 0.00 H new ATOM 0 HA VAL A 27 10.627 3.277 4.494 1.00 0.00 H new ATOM 0 HB VAL A 27 12.139 2.152 5.977 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.794 0.185 6.647 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.747 1.558 6.215 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.968 0.212 5.071 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.983 -0.124 5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 27 12.157 -0.097 3.918 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.498 1.028 4.240 1.00 0.00 H new ATOM 497 N LYS A 28 12.966 2.131 2.453 1.00 0.00 N ATOM 498 CA LYS A 28 14.103 2.533 1.649 1.00 0.00 C ATOM 499 C LYS A 28 13.689 3.626 0.674 1.00 0.00 C ATOM 500 O LYS A 28 14.454 4.551 0.413 1.00 0.00 O ATOM 501 CB LYS A 28 14.650 1.320 0.901 1.00 0.00 C ATOM 502 CG LYS A 28 15.450 0.448 1.863 1.00 0.00 C ATOM 503 CD LYS A 28 14.904 -0.977 1.834 1.00 0.00 C ATOM 504 CE LYS A 28 15.537 -1.788 2.960 1.00 0.00 C ATOM 505 NZ LYS A 28 16.960 -2.046 2.690 1.00 0.00 N ATOM 0 H LYS A 28 12.681 1.160 2.323 1.00 0.00 H new ATOM 0 HA LYS A 28 14.886 2.930 2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.830 0.746 0.469 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.283 1.644 0.075 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.503 0.451 1.583 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.388 0.852 2.874 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.820 -0.965 1.946 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.120 -1.441 0.872 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.434 -1.250 3.902 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.008 -2.734 3.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.346 -2.670 3.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.060 -2.504 1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.482 -1.146 2.690 1.00 0.00 H new ATOM 519 N VAL A 29 12.472 3.516 0.135 1.00 0.00 N ATOM 520 CA VAL A 29 11.961 4.492 -0.806 1.00 0.00 C ATOM 521 C VAL A 29 12.229 5.897 -0.286 1.00 0.00 C ATOM 522 O VAL A 29 12.159 6.864 -1.042 1.00 0.00 O ATOM 523 CB VAL A 29 10.466 4.266 -1.012 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.908 5.355 -1.923 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.242 2.900 -1.654 1.00 0.00 C ATOM 0 H VAL A 29 11.826 2.754 0.341 1.00 0.00 H new ATOM 0 HA VAL A 29 12.466 4.378 -1.765 1.00 0.00 H new ATOM 0 HB VAL A 29 9.957 4.302 -0.049 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.840 5.194 -2.071 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.068 6.331 -1.464 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.417 5.319 -2.886 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.174 2.738 -1.801 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.751 2.863 -2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.641 2.122 -1.003 1.00 0.00 H new ATOM 535 N GLN A 30 12.536 6.008 1.008 1.00 0.00 N ATOM 536 CA GLN A 30 12.811 7.293 1.620 1.00 0.00 C ATOM 537 C GLN A 30 14.313 7.529 1.674 1.00 0.00 C ATOM 538 O GLN A 30 14.780 8.635 1.414 1.00 0.00 O ATOM 539 CB GLN A 30 12.207 7.326 3.021 1.00 0.00 C ATOM 540 CG GLN A 30 13.289 7.010 4.050 1.00 0.00 C ATOM 541 CD GLN A 30 12.686 6.832 5.435 1.00 0.00 C ATOM 542 OE1 GLN A 30 11.516 6.476 5.564 1.00 0.00 O ATOM 543 NE2 GLN A 30 13.487 7.081 6.474 1.00 0.00 N ATOM 0 H GLN A 30 12.599 5.216 1.647 1.00 0.00 H new ATOM 0 HA GLN A 30 12.361 8.088 1.025 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.777 8.308 3.220 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.396 6.601 3.096 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.818 6.102 3.760 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.024 7.815 4.070 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.451 7.374 6.316 1.00 0.00 H new ATOM 0 HE22 GLN A 30 13.135 6.978 7.426 1.00 0.00 H new