USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 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 -86:sc= 1.24 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -157:sc= 0.544 (180deg=0.188) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -164:sc= 0.814 (180deg=0.0104!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 157:sc= -15.7! (180deg=-18.3!) USER MOD Single : A 23 ASN : amide:sc= -0.56 K(o=-0.56,f=-2.9!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -14.992 5.005 -3.254 1.00 0.00 N ATOM 77 CA GLU A 6 -14.024 5.636 -4.127 1.00 0.00 C ATOM 78 C GLU A 6 -12.698 4.891 -4.058 1.00 0.00 C ATOM 79 O GLU A 6 -12.272 4.283 -5.037 1.00 0.00 O ATOM 80 CB GLU A 6 -13.846 7.095 -3.717 1.00 0.00 C ATOM 81 CG GLU A 6 -12.750 7.733 -4.566 1.00 0.00 C ATOM 82 CD GLU A 6 -11.864 8.636 -3.720 1.00 0.00 C ATOM 83 OE1 GLU A 6 -12.245 9.816 -3.560 1.00 0.00 O ATOM 84 OE2 GLU A 6 -10.823 8.129 -3.249 1.00 0.00 O ATOM 0 HA GLU A 6 -14.382 5.601 -5.156 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.783 7.637 -3.847 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.585 7.158 -2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -12.145 6.955 -5.030 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -13.200 8.311 -5.373 1.00 0.00 H new ATOM 91 N THR A 7 -12.045 4.939 -2.894 1.00 0.00 N ATOM 92 CA THR A 7 -10.775 4.268 -2.706 1.00 0.00 C ATOM 93 C THR A 7 -11.002 2.882 -2.120 1.00 0.00 C ATOM 94 O THR A 7 -11.165 1.912 -2.857 1.00 0.00 O ATOM 95 CB THR A 7 -9.889 5.105 -1.787 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.511 6.346 -1.539 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.538 5.338 -2.456 1.00 0.00 C ATOM 0 H THR A 7 -12.383 5.439 -2.072 1.00 0.00 H new ATOM 0 HA THR A 7 -10.275 4.155 -3.668 1.00 0.00 H new ATOM 0 HB THR A 7 -9.741 4.577 -0.845 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.283 6.975 -2.255 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.905 5.936 -1.800 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.057 4.379 -2.649 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.685 5.866 -3.398 1.00 0.00 H new ATOM 105 N PHE A 8 -11.013 2.791 -0.788 1.00 0.00 N ATOM 106 CA PHE A 8 -11.221 1.526 -0.112 1.00 0.00 C ATOM 107 C PHE A 8 -11.431 0.421 -1.137 1.00 0.00 C ATOM 108 O PHE A 8 -10.645 -0.522 -1.206 1.00 0.00 O ATOM 109 CB PHE A 8 -12.426 1.639 0.817 1.00 0.00 C ATOM 110 CG PHE A 8 -12.539 2.983 1.497 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.540 4.156 0.733 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.640 3.055 2.891 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.643 5.402 1.364 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.742 4.301 3.522 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.744 5.474 2.758 1.00 0.00 C ATOM 0 H PHE A 8 -10.879 3.585 -0.162 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.342 1.279 0.483 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.335 1.453 0.245 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.363 0.860 1.577 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.461 4.100 -0.343 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.639 2.150 3.480 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.644 6.307 0.775 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.819 4.357 4.598 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.824 6.435 3.245 1.00 0.00 H new ATOM 125 N SER A 9 -12.494 0.539 -1.935 1.00 0.00 N ATOM 126 CA SER A 9 -12.799 -0.448 -2.951 1.00 0.00 C ATOM 127 C SER A 9 -11.509 -1.035 -3.506 1.00 0.00 C ATOM 128 O SER A 9 -11.302 -2.246 -3.452 1.00 0.00 O ATOM 129 CB SER A 9 -13.618 0.203 -4.062 1.00 0.00 C ATOM 130 OG SER A 9 -14.210 -0.799 -4.858 1.00 0.00 O ATOM 0 H SER A 9 -13.155 1.314 -1.890 1.00 0.00 H new ATOM 0 HA SER A 9 -13.383 -1.257 -2.512 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.388 0.844 -3.633 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.979 0.839 -4.675 1.00 0.00 H new ATOM 0 HG SER A 9 -14.738 -0.382 -5.571 1.00 0.00 H new ATOM 136 N ASP A 10 -10.640 -0.173 -4.038 1.00 0.00 N ATOM 137 CA ASP A 10 -9.377 -0.610 -4.598 1.00 0.00 C ATOM 138 C ASP A 10 -8.241 -0.250 -3.651 1.00 0.00 C ATOM 139 O ASP A 10 -7.169 -0.847 -3.709 1.00 0.00 O ATOM 140 CB ASP A 10 -9.172 0.045 -5.961 1.00 0.00 C ATOM 141 CG ASP A 10 -9.217 1.563 -5.847 1.00 0.00 C ATOM 142 OD1 ASP A 10 -10.179 2.056 -5.220 1.00 0.00 O ATOM 143 OD2 ASP A 10 -8.289 2.200 -6.390 1.00 0.00 O ATOM 0 H ASP A 10 -10.797 0.834 -4.089 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.387 -1.692 -4.727 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.213 -0.264 -6.377 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.944 -0.295 -6.652 1.00 0.00 H new ATOM 148 N LEU A 11 -8.479 0.731 -2.776 1.00 0.00 N ATOM 149 CA LEU A 11 -7.478 1.165 -1.822 1.00 0.00 C ATOM 150 C LEU A 11 -7.173 0.038 -0.845 1.00 0.00 C ATOM 151 O LEU A 11 -6.089 -0.538 -0.877 1.00 0.00 O ATOM 152 CB LEU A 11 -7.983 2.400 -1.082 1.00 0.00 C ATOM 153 CG LEU A 11 -6.793 3.223 -0.596 1.00 0.00 C ATOM 154 CD1 LEU A 11 -7.277 4.285 0.388 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.790 2.305 0.098 1.00 0.00 C ATOM 0 H LEU A 11 -9.363 1.236 -2.716 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.558 1.423 -2.347 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.610 3.001 -1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.603 2.102 -0.236 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.314 3.708 -1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.428 4.873 0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.994 4.940 -0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.756 3.801 1.239 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.940 2.892 0.445 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.269 1.820 0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.445 1.546 -0.604 1.00 0.00 H new ATOM 167 N TRP A 12 -8.134 -0.275 0.027 1.00 0.00 N ATOM 168 CA TRP A 12 -7.961 -1.331 1.005 1.00 0.00 C ATOM 169 C TRP A 12 -7.488 -2.603 0.315 1.00 0.00 C ATOM 170 O TRP A 12 -6.664 -3.336 0.857 1.00 0.00 O ATOM 171 CB TRP A 12 -9.279 -1.569 1.734 1.00 0.00 C ATOM 172 CG TRP A 12 -9.891 -2.914 1.506 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.086 -3.138 0.917 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.364 -4.231 1.851 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.333 -4.494 0.874 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.301 -5.217 1.438 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.189 -4.695 2.470 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.087 -6.584 1.628 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.964 -6.065 2.666 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.908 -7.010 2.248 1.00 0.00 C ATOM 0 H TRP A 12 -9.039 0.194 0.069 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.206 -1.036 1.734 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.115 -1.437 2.803 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.992 -0.805 1.425 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.747 -2.372 0.538 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.174 -4.911 0.475 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.447 -3.983 2.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.823 -7.303 1.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.053 -6.394 3.144 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.727 -8.063 2.404 1.00 0.00 H new ATOM 191 N LYS A 13 -8.012 -2.863 -0.885 1.00 0.00 N ATOM 192 CA LYS A 13 -7.642 -4.043 -1.640 1.00 0.00 C ATOM 193 C LYS A 13 -6.206 -3.914 -2.130 1.00 0.00 C ATOM 194 O LYS A 13 -5.511 -4.915 -2.290 1.00 0.00 O ATOM 195 CB LYS A 13 -8.600 -4.216 -2.815 1.00 0.00 C ATOM 196 CG LYS A 13 -8.974 -5.689 -2.953 1.00 0.00 C ATOM 197 CD LYS A 13 -8.667 -6.161 -4.372 1.00 0.00 C ATOM 198 CE LYS A 13 -7.384 -6.986 -4.367 1.00 0.00 C ATOM 199 NZ LYS A 13 -6.250 -6.202 -4.881 1.00 0.00 N ATOM 0 H LYS A 13 -8.696 -2.265 -1.349 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.709 -4.923 -1.001 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.496 -3.615 -2.659 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.134 -3.860 -3.734 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.417 -6.286 -2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.032 -5.829 -2.733 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.494 -6.758 -4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.558 -5.304 -5.036 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.168 -7.323 -3.353 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.519 -7.879 -4.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.514 -6.846 -5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.574 -5.590 -5.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.859 -5.614 -4.117 1.00 0.00 H new ATOM 213 N LEU A 14 -5.764 -2.677 -2.368 1.00 0.00 N ATOM 214 CA LEU A 14 -4.417 -2.424 -2.838 1.00 0.00 C ATOM 215 C LEU A 14 -3.414 -2.790 -1.753 1.00 0.00 C ATOM 216 O LEU A 14 -2.420 -3.460 -2.025 1.00 0.00 O ATOM 217 CB LEU A 14 -4.282 -0.954 -3.225 1.00 0.00 C ATOM 218 CG LEU A 14 -4.217 -0.831 -4.744 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.777 -1.028 -5.210 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.107 -1.896 -5.379 1.00 0.00 C ATOM 0 H LEU A 14 -6.329 -1.837 -2.240 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.213 -3.038 -3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.129 -0.386 -2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.384 -0.530 -2.777 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.563 0.158 -5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.731 -0.940 -6.295 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.141 -0.268 -4.757 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.430 -2.017 -4.911 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.061 -1.809 -6.465 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.761 -2.885 -5.080 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.136 -1.756 -5.047 1.00 0.00 H new ATOM 232 N LEU A 15 -3.678 -2.349 -0.521 1.00 0.00 N ATOM 233 CA LEU A 15 -2.800 -2.632 0.597 1.00 0.00 C ATOM 234 C LEU A 15 -2.700 -4.137 0.807 1.00 0.00 C ATOM 235 O LEU A 15 -1.795 -4.611 1.490 1.00 0.00 O ATOM 236 CB LEU A 15 -3.336 -1.946 1.850 1.00 0.00 C ATOM 237 CG LEU A 15 -2.853 -0.499 1.883 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.173 0.113 3.244 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.346 -0.460 1.648 1.00 0.00 C ATOM 0 H LEU A 15 -4.498 -1.793 -0.280 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.802 -2.248 0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.426 -1.977 1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.996 -2.475 2.741 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.357 0.070 1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.828 1.147 3.268 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.250 0.086 3.411 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.670 -0.456 4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.001 0.574 1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.841 -1.029 2.429 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.118 -0.897 0.676 1.00 0.00 H new ATOM 251 N LYS A 16 -3.633 -4.887 0.217 1.00 0.00 N ATOM 252 CA LYS A 16 -3.643 -6.331 0.343 1.00 0.00 C ATOM 253 C LYS A 16 -2.551 -6.935 -0.528 1.00 0.00 C ATOM 254 O LYS A 16 -2.545 -8.138 -0.775 1.00 0.00 O ATOM 255 CB LYS A 16 -5.014 -6.866 -0.062 1.00 0.00 C ATOM 256 CG LYS A 16 -5.520 -7.828 1.009 1.00 0.00 C ATOM 257 CD LYS A 16 -6.518 -8.801 0.388 1.00 0.00 C ATOM 258 CE LYS A 16 -5.940 -10.213 0.421 1.00 0.00 C ATOM 259 NZ LYS A 16 -5.091 -10.463 -0.754 1.00 0.00 N ATOM 0 H LYS A 16 -4.390 -4.509 -0.353 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.448 -6.610 1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.716 -6.041 -0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.948 -7.376 -1.023 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.685 -8.376 1.445 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.993 -7.272 1.818 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.461 -8.770 0.934 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.735 -8.509 -0.640 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.356 -10.350 1.331 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.751 -10.941 0.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.710 -11.430 -0.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.656 -10.355 -1.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.305 -9.782 -0.766 1.00 0.00 H new ATOM 273 N LYS A 17 -1.624 -6.094 -0.994 1.00 0.00 N ATOM 274 CA LYS A 17 -0.533 -6.549 -1.833 1.00 0.00 C ATOM 275 C LYS A 17 0.545 -5.478 -1.907 1.00 0.00 C ATOM 276 O LYS A 17 1.703 -5.778 -2.191 1.00 0.00 O ATOM 277 CB LYS A 17 -1.067 -6.876 -3.225 1.00 0.00 C ATOM 278 CG LYS A 17 -0.102 -6.338 -4.278 1.00 0.00 C ATOM 279 CD LYS A 17 -0.036 -4.817 -4.179 1.00 0.00 C ATOM 280 CE LYS A 17 -0.348 -4.204 -5.541 1.00 0.00 C ATOM 281 NZ LYS A 17 0.639 -3.172 -5.894 1.00 0.00 N ATOM 0 H LYS A 17 -1.615 -5.093 -0.799 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.092 -7.449 -1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.182 -7.954 -3.338 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.054 -6.434 -3.361 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.890 -6.766 -4.130 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.432 -6.634 -5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.748 -4.459 -3.436 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.955 -4.506 -3.847 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.352 -4.984 -6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.347 -3.767 -5.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.269 -2.589 -6.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.822 -2.569 -5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.525 -3.627 -6.193 1.00 0.00 H new ATOM 295 N TRP A 18 0.164 -4.225 -1.650 1.00 0.00 N ATOM 296 CA TRP A 18 1.102 -3.121 -1.688 1.00 0.00 C ATOM 297 C TRP A 18 1.708 -2.908 -0.308 1.00 0.00 C ATOM 298 O TRP A 18 2.913 -2.707 -0.181 1.00 0.00 O ATOM 299 CB TRP A 18 0.384 -1.861 -2.164 1.00 0.00 C ATOM 300 CG TRP A 18 1.174 -1.001 -3.097 1.00 0.00 C ATOM 301 CD1 TRP A 18 0.850 -0.740 -4.382 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.419 -0.280 -2.846 1.00 0.00 C ATOM 303 NE1 TRP A 18 1.802 0.087 -4.940 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.795 0.402 -4.035 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.270 -0.134 -1.736 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.949 1.186 -4.119 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.431 0.650 -1.810 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.772 1.310 -2.996 1.00 0.00 C ATOM 0 H TRP A 18 -0.792 -3.958 -1.414 1.00 0.00 H new ATOM 0 HA TRP A 18 1.909 -3.349 -2.384 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.542 -2.153 -2.659 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.107 -1.267 -1.293 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.021 -1.121 -4.894 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.775 0.424 -5.902 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.026 -0.634 -0.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.202 1.690 -5.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.068 0.745 -0.943 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.667 1.912 -3.043 1.00 0.00 H new ATOM 319 N LYS A 19 0.866 -2.951 0.728 1.00 0.00 N ATOM 320 CA LYS A 19 1.323 -2.763 2.090 1.00 0.00 C ATOM 321 C LYS A 19 2.634 -3.507 2.304 1.00 0.00 C ATOM 322 O LYS A 19 3.614 -2.923 2.761 1.00 0.00 O ATOM 323 CB LYS A 19 0.254 -3.263 3.058 1.00 0.00 C ATOM 324 CG LYS A 19 0.537 -2.716 4.454 1.00 0.00 C ATOM 325 CD LYS A 19 -0.661 -2.987 5.359 1.00 0.00 C ATOM 326 CE LYS A 19 -0.621 -4.435 5.838 1.00 0.00 C ATOM 327 NZ LYS A 19 -1.976 -4.938 6.111 1.00 0.00 N ATOM 0 H LYS A 19 -0.137 -3.115 0.640 1.00 0.00 H new ATOM 0 HA LYS A 19 1.496 -1.703 2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.733 -2.943 2.724 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.247 -4.353 3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.431 -3.185 4.866 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.733 -1.645 4.404 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.645 -2.310 6.213 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.588 -2.797 4.819 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.143 -5.059 5.082 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.014 -4.507 6.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.921 -5.925 6.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.421 -4.355 6.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.546 -4.890 5.242 1.00 0.00 H new ATOM 341 N MET A 20 2.649 -4.800 1.974 1.00 0.00 N ATOM 342 CA MET A 20 3.838 -5.614 2.134 1.00 0.00 C ATOM 343 C MET A 20 5.081 -4.765 1.908 1.00 0.00 C ATOM 344 O MET A 20 6.054 -4.874 2.650 1.00 0.00 O ATOM 345 CB MET A 20 3.792 -6.778 1.149 1.00 0.00 C ATOM 346 CG MET A 20 3.189 -6.305 -0.171 1.00 0.00 C ATOM 347 SD MET A 20 4.358 -6.296 -1.552 1.00 0.00 S ATOM 348 CE MET A 20 3.962 -4.676 -2.256 1.00 0.00 C ATOM 0 H MET A 20 1.845 -5.300 1.594 1.00 0.00 H new ATOM 0 HA MET A 20 3.876 -6.013 3.148 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.796 -7.168 0.983 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.198 -7.594 1.561 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.347 -6.949 -0.425 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.792 -5.299 -0.038 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.812 -4.313 -2.834 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.092 -4.765 -2.907 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.743 -3.974 -1.452 1.00 0.00 H new ATOM 358 N ARG A 21 5.046 -3.917 0.877 1.00 0.00 N ATOM 359 CA ARG A 21 6.166 -3.056 0.557 1.00 0.00 C ATOM 360 C ARG A 21 5.994 -1.709 1.244 1.00 0.00 C ATOM 361 O ARG A 21 6.927 -1.200 1.861 1.00 0.00 O ATOM 362 CB ARG A 21 6.258 -2.883 -0.956 1.00 0.00 C ATOM 363 CG ARG A 21 7.109 -4.005 -1.546 1.00 0.00 C ATOM 364 CD ARG A 21 7.464 -3.668 -2.991 1.00 0.00 C ATOM 365 NE ARG A 21 7.927 -2.285 -3.110 1.00 0.00 N ATOM 366 CZ ARG A 21 7.883 -1.602 -4.262 1.00 0.00 C ATOM 367 NH1 ARG A 21 7.399 -2.183 -5.368 1.00 0.00 N ATOM 368 NH2 ARG A 21 8.324 -0.337 -4.308 1.00 0.00 N ATOM 0 H ARG A 21 4.246 -3.815 0.252 1.00 0.00 H new ATOM 0 HA ARG A 21 7.091 -3.509 0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.261 -2.899 -1.396 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.697 -1.915 -1.196 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.018 -4.135 -0.958 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.565 -4.949 -1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.240 -4.346 -3.346 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.592 -3.819 -3.628 1.00 0.00 H new ATOM 0 HE ARG A 21 8.299 -1.821 -2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.064 -3.146 -5.333 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.366 -1.663 -6.245 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.693 0.105 -3.466 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.291 0.183 -5.185 1.00 0.00 H new ATOM 382 N ARG A 22 4.795 -1.131 1.136 1.00 0.00 N ATOM 383 CA ARG A 22 4.507 0.152 1.744 1.00 0.00 C ATOM 384 C ARG A 22 4.563 0.028 3.260 1.00 0.00 C ATOM 385 O ARG A 22 4.011 0.862 3.974 1.00 0.00 O ATOM 386 CB ARG A 22 3.130 0.630 1.292 1.00 0.00 C ATOM 387 CG ARG A 22 2.800 1.952 1.979 1.00 0.00 C ATOM 388 CD ARG A 22 4.056 2.816 2.051 1.00 0.00 C ATOM 389 NE ARG A 22 4.740 2.856 0.758 1.00 0.00 N ATOM 390 CZ ARG A 22 4.244 3.501 -0.306 1.00 0.00 C ATOM 391 NH1 ARG A 22 3.074 4.147 -0.212 1.00 0.00 N ATOM 392 NH2 ARG A 22 4.918 3.501 -1.464 1.00 0.00 N ATOM 0 H ARG A 22 4.011 -1.541 0.629 1.00 0.00 H new ATOM 0 HA ARG A 22 5.252 0.883 1.431 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.114 0.757 0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.375 -0.118 1.536 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.017 2.474 1.429 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.415 1.767 2.982 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.789 3.828 2.356 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.730 2.421 2.811 1.00 0.00 H new ATOM 0 HE ARG A 22 5.633 2.372 0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.561 4.148 0.670 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.696 4.638 -1.022 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.809 3.010 -1.535 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.540 3.992 -2.274 1.00 0.00 H new ATOM 406 N ASN A 23 5.233 -1.017 3.751 1.00 0.00 N ATOM 407 CA ASN A 23 5.358 -1.242 5.177 1.00 0.00 C ATOM 408 C ASN A 23 6.691 -1.909 5.483 1.00 0.00 C ATOM 409 O ASN A 23 6.882 -2.453 6.569 1.00 0.00 O ATOM 410 CB ASN A 23 4.197 -2.109 5.657 1.00 0.00 C ATOM 411 CG ASN A 23 3.502 -1.474 6.852 1.00 0.00 C ATOM 412 OD1 ASN A 23 3.993 -0.495 7.410 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.354 -2.031 7.243 1.00 0.00 N ATOM 0 H ASN A 23 5.696 -1.718 3.173 1.00 0.00 H new ATOM 0 HA ASN A 23 5.325 -0.288 5.702 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.482 -2.247 4.846 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.565 -3.098 5.929 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.844 -1.644 8.037 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.986 -2.843 6.747 1.00 0.00 H new ATOM 420 N GLN A 24 7.616 -1.865 4.522 1.00 0.00 N ATOM 421 CA GLN A 24 8.925 -2.464 4.692 1.00 0.00 C ATOM 422 C GLN A 24 9.865 -1.970 3.602 1.00 0.00 C ATOM 423 O GLN A 24 10.378 -0.855 3.680 1.00 0.00 O ATOM 424 CB GLN A 24 8.796 -3.984 4.648 1.00 0.00 C ATOM 425 CG GLN A 24 8.219 -4.485 5.968 1.00 0.00 C ATOM 426 CD GLN A 24 8.728 -5.883 6.287 1.00 0.00 C ATOM 427 OE1 GLN A 24 9.683 -6.040 7.045 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.089 -6.901 5.705 1.00 0.00 N ATOM 0 H GLN A 24 7.474 -1.417 3.617 1.00 0.00 H new ATOM 0 HA GLN A 24 9.339 -2.175 5.658 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.151 -4.281 3.821 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.771 -4.437 4.470 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.493 -3.802 6.772 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.130 -4.494 5.914 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.301 -6.720 5.083 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.389 -7.860 5.882 1.00 0.00 H new ATOM 437 N PHE A 25 10.092 -2.802 2.583 1.00 0.00 N ATOM 438 CA PHE A 25 10.967 -2.445 1.486 1.00 0.00 C ATOM 439 C PHE A 25 10.829 -0.961 1.177 1.00 0.00 C ATOM 440 O PHE A 25 11.826 -0.267 0.990 1.00 0.00 O ATOM 441 CB PHE A 25 10.617 -3.287 0.262 1.00 0.00 C ATOM 442 CG PHE A 25 11.194 -2.749 -1.025 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.790 -1.497 -1.504 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.131 -3.503 -1.742 1.00 0.00 C ATOM 445 CE1 PHE A 25 11.322 -0.999 -2.699 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.664 -3.005 -2.937 1.00 0.00 C ATOM 447 CZ PHE A 25 12.260 -1.753 -3.415 1.00 0.00 C ATOM 0 H PHE A 25 9.675 -3.730 2.503 1.00 0.00 H new ATOM 0 HA PHE A 25 12.002 -2.643 1.763 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.978 -4.304 0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.533 -3.344 0.169 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.067 -0.915 -0.951 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.443 -4.469 -1.373 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.009 -0.034 -3.069 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.387 -3.587 -3.490 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.672 -1.368 -4.336 1.00 0.00 H new ATOM 457 N TRP A 26 9.587 -0.473 1.123 1.00 0.00 N ATOM 458 CA TRP A 26 9.330 0.925 0.839 1.00 0.00 C ATOM 459 C TRP A 26 10.307 1.799 1.612 1.00 0.00 C ATOM 460 O TRP A 26 10.847 2.760 1.069 1.00 0.00 O ATOM 461 CB TRP A 26 7.890 1.262 1.214 1.00 0.00 C ATOM 462 CG TRP A 26 7.674 1.586 2.658 1.00 0.00 C ATOM 463 CD1 TRP A 26 7.147 0.747 3.575 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.969 2.825 3.373 1.00 0.00 C ATOM 465 NE1 TRP A 26 7.095 1.377 4.801 1.00 0.00 N ATOM 466 CE2 TRP A 26 7.591 2.663 4.733 1.00 0.00 C ATOM 467 CE3 TRP A 26 8.517 4.069 3.011 1.00 0.00 C ATOM 468 CZ2 TRP A 26 7.746 3.677 5.682 1.00 0.00 C ATOM 469 CZ3 TRP A 26 8.678 5.093 3.956 1.00 0.00 C ATOM 470 CH2 TRP A 26 8.294 4.901 5.289 1.00 0.00 C ATOM 0 H TRP A 26 8.748 -1.033 1.274 1.00 0.00 H new ATOM 0 HA TRP A 26 9.470 1.115 -0.225 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.563 2.111 0.613 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.254 0.418 0.947 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.817 -0.262 3.379 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.735 0.946 5.652 1.00 0.00 H new ATOM 0 HE3 TRP A 26 8.819 4.239 1.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 7.446 3.517 6.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 9.102 6.039 3.653 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.421 5.695 6.010 1.00 0.00 H new ATOM 481 N VAL A 27 10.534 1.462 2.884 1.00 0.00 N ATOM 482 CA VAL A 27 11.443 2.215 3.724 1.00 0.00 C ATOM 483 C VAL A 27 12.689 2.584 2.932 1.00 0.00 C ATOM 484 O VAL A 27 13.161 3.717 3.007 1.00 0.00 O ATOM 485 CB VAL A 27 11.807 1.384 4.951 1.00 0.00 C ATOM 486 CG1 VAL A 27 10.533 0.868 5.613 1.00 0.00 C ATOM 487 CG2 VAL A 27 12.673 0.202 4.524 1.00 0.00 C ATOM 0 H VAL A 27 10.094 0.667 3.348 1.00 0.00 H new ATOM 0 HA VAL A 27 10.962 3.135 4.056 1.00 0.00 H new ATOM 0 HB VAL A 27 12.358 2.003 5.659 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.793 0.274 6.489 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.914 1.712 5.917 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.981 0.249 4.906 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.934 -0.393 5.399 1.00 0.00 H new ATOM 0 HG22 VAL A 27 12.121 -0.417 3.816 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.583 0.570 4.051 1.00 0.00 H new ATOM 497 N LYS A 28 13.222 1.625 2.172 1.00 0.00 N ATOM 498 CA LYS A 28 14.408 1.856 1.372 1.00 0.00 C ATOM 499 C LYS A 28 14.117 2.899 0.302 1.00 0.00 C ATOM 500 O LYS A 28 14.974 3.720 -0.017 1.00 0.00 O ATOM 501 CB LYS A 28 14.857 0.542 0.738 1.00 0.00 C ATOM 502 CG LYS A 28 15.504 -0.340 1.802 1.00 0.00 C ATOM 503 CD LYS A 28 16.880 0.217 2.157 1.00 0.00 C ATOM 504 CE LYS A 28 16.818 0.892 3.524 1.00 0.00 C ATOM 505 NZ LYS A 28 17.828 0.334 4.435 1.00 0.00 N ATOM 0 H LYS A 28 12.843 0.681 2.099 1.00 0.00 H new ATOM 0 HA LYS A 28 15.210 2.232 2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.003 0.029 0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.565 0.737 -0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.874 -0.377 2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.597 -1.362 1.435 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.617 -0.586 2.169 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.201 0.933 1.400 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.978 1.964 3.411 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.825 0.761 3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.764 0.810 5.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.659 -0.685 4.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.776 0.481 4.034 1.00 0.00 H new ATOM 519 N VAL A 29 12.903 2.864 -0.252 1.00 0.00 N ATOM 520 CA VAL A 29 12.504 3.803 -1.281 1.00 0.00 C ATOM 521 C VAL A 29 12.896 5.215 -0.869 1.00 0.00 C ATOM 522 O VAL A 29 12.924 6.120 -1.699 1.00 0.00 O ATOM 523 CB VAL A 29 10.998 3.702 -1.504 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.561 4.762 -2.511 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.656 2.317 -2.044 1.00 0.00 C ATOM 0 H VAL A 29 12.182 2.189 0.002 1.00 0.00 H new ATOM 0 HA VAL A 29 13.012 3.564 -2.215 1.00 0.00 H new ATOM 0 HB VAL A 29 10.479 3.862 -0.559 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.485 4.690 -2.671 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.806 5.752 -2.126 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.080 4.602 -3.456 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.580 2.244 -2.204 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.175 2.157 -2.989 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.968 1.559 -1.326 1.00 0.00 H new ATOM 535 N GLN A 30 13.199 5.401 0.418 1.00 0.00 N ATOM 536 CA GLN A 30 13.586 6.699 0.932 1.00 0.00 C ATOM 537 C GLN A 30 15.103 6.793 1.011 1.00 0.00 C ATOM 538 O GLN A 30 15.681 7.824 0.677 1.00 0.00 O ATOM 539 CB GLN A 30 12.959 6.907 2.308 1.00 0.00 C ATOM 540 CG GLN A 30 13.982 6.574 3.389 1.00 0.00 C ATOM 541 CD GLN A 30 13.336 6.575 4.767 1.00 0.00 C ATOM 542 OE1 GLN A 30 12.125 6.399 4.887 1.00 0.00 O ATOM 543 NE2 GLN A 30 14.147 6.776 5.809 1.00 0.00 N ATOM 0 H GLN A 30 13.181 4.660 1.119 1.00 0.00 H new ATOM 0 HA GLN A 30 13.229 7.481 0.262 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.624 7.939 2.415 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.079 6.273 2.418 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.422 5.597 3.190 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.794 7.301 3.363 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.146 6.917 5.658 1.00 0.00 H new ATOM 0 HE22 GLN A 30 13.768 6.788 6.756 1.00 0.00 H new