USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 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= 0.0897 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0353) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -176:sc= -12.3! (180deg=-12.5!) USER MOD Single : A 23 ASN : amide:sc= -2.17 K(o=-2.2,f=-0.75) 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=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -14.884 4.936 -4.189 1.00 0.00 N ATOM 77 CA GLU A 6 -13.901 5.609 -5.014 1.00 0.00 C ATOM 78 C GLU A 6 -12.563 4.889 -4.921 1.00 0.00 C ATOM 79 O GLU A 6 -12.067 4.365 -5.916 1.00 0.00 O ATOM 80 CB GLU A 6 -13.766 7.060 -4.560 1.00 0.00 C ATOM 81 CG GLU A 6 -13.736 7.975 -5.781 1.00 0.00 C ATOM 82 CD GLU A 6 -12.685 9.063 -5.619 1.00 0.00 C ATOM 83 OE1 GLU A 6 -12.804 9.826 -4.635 1.00 0.00 O ATOM 84 OE2 GLU A 6 -11.781 9.113 -6.481 1.00 0.00 O ATOM 0 HA GLU A 6 -14.225 5.594 -6.055 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.600 7.328 -3.912 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -12.855 7.186 -3.975 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.523 7.388 -6.675 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.716 8.429 -5.924 1.00 0.00 H new ATOM 91 N THR A 7 -11.979 4.863 -3.720 1.00 0.00 N ATOM 92 CA THR A 7 -10.706 4.205 -3.508 1.00 0.00 C ATOM 93 C THR A 7 -10.929 2.737 -3.177 1.00 0.00 C ATOM 94 O THR A 7 -11.082 1.912 -4.075 1.00 0.00 O ATOM 95 CB THR A 7 -9.956 4.906 -2.378 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.694 6.028 -1.949 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.587 5.358 -2.880 1.00 0.00 C ATOM 0 H THR A 7 -12.375 5.293 -2.884 1.00 0.00 H new ATOM 0 HA THR A 7 -10.108 4.263 -4.417 1.00 0.00 H new ATOM 0 HB THR A 7 -9.827 4.216 -1.544 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.214 6.477 -1.222 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.051 5.859 -2.074 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.016 4.490 -3.211 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.715 6.048 -3.714 1.00 0.00 H new ATOM 105 N PHE A 8 -10.947 2.411 -1.883 1.00 0.00 N ATOM 106 CA PHE A 8 -11.151 1.046 -1.442 1.00 0.00 C ATOM 107 C PHE A 8 -11.044 0.099 -2.629 1.00 0.00 C ATOM 108 O PHE A 8 -10.162 -0.758 -2.665 1.00 0.00 O ATOM 109 CB PHE A 8 -12.519 0.927 -0.777 1.00 0.00 C ATOM 110 CG PHE A 8 -12.873 2.111 0.090 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.807 3.408 -0.435 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.265 1.914 1.420 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.132 4.506 0.370 1.00 0.00 C ATOM 114 CE2 PHE A 8 -13.591 3.013 2.224 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.524 4.309 1.699 1.00 0.00 C ATOM 0 H PHE A 8 -10.821 3.083 -1.126 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.384 0.775 -0.717 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.280 0.811 -1.549 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.541 0.022 -0.169 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.505 3.561 -1.461 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.316 0.914 1.826 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.080 5.506 -0.035 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.894 2.861 3.249 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.775 5.157 2.319 1.00 0.00 H new ATOM 125 N SER A 9 -11.944 0.254 -3.602 1.00 0.00 N ATOM 126 CA SER A 9 -11.944 -0.586 -4.783 1.00 0.00 C ATOM 127 C SER A 9 -10.516 -0.975 -5.141 1.00 0.00 C ATOM 128 O SER A 9 -10.180 -2.157 -5.164 1.00 0.00 O ATOM 129 CB SER A 9 -12.606 0.161 -5.937 1.00 0.00 C ATOM 130 OG SER A 9 -12.772 -0.715 -7.030 1.00 0.00 O ATOM 0 H SER A 9 -12.681 0.959 -3.587 1.00 0.00 H new ATOM 0 HA SER A 9 -12.508 -1.497 -4.585 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.573 0.555 -5.623 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.994 1.014 -6.231 1.00 0.00 H new ATOM 0 HG SER A 9 -13.199 -0.236 -7.771 1.00 0.00 H new ATOM 136 N ASP A 10 -9.676 0.024 -5.419 1.00 0.00 N ATOM 137 CA ASP A 10 -8.291 -0.218 -5.773 1.00 0.00 C ATOM 138 C ASP A 10 -7.385 0.215 -4.630 1.00 0.00 C ATOM 139 O ASP A 10 -6.189 -0.068 -4.643 1.00 0.00 O ATOM 140 CB ASP A 10 -7.953 0.545 -7.050 1.00 0.00 C ATOM 141 CG ASP A 10 -8.180 -0.324 -8.279 1.00 0.00 C ATOM 142 OD1 ASP A 10 -7.992 -1.553 -8.147 1.00 0.00 O ATOM 143 OD2 ASP A 10 -8.538 0.256 -9.327 1.00 0.00 O ATOM 0 H ASP A 10 -9.940 1.009 -5.403 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.136 -1.282 -5.950 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.568 1.442 -7.116 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.914 0.873 -7.018 1.00 0.00 H new ATOM 148 N LEU A 11 -7.956 0.903 -3.639 1.00 0.00 N ATOM 149 CA LEU A 11 -7.199 1.371 -2.495 1.00 0.00 C ATOM 150 C LEU A 11 -6.842 0.196 -1.596 1.00 0.00 C ATOM 151 O LEU A 11 -5.708 -0.278 -1.610 1.00 0.00 O ATOM 152 CB LEU A 11 -8.019 2.407 -1.732 1.00 0.00 C ATOM 153 CG LEU A 11 -7.084 3.284 -0.904 1.00 0.00 C ATOM 154 CD1 LEU A 11 -7.547 3.291 0.550 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.664 2.732 -0.983 1.00 0.00 C ATOM 0 H LEU A 11 -8.946 1.145 -3.614 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.274 1.837 -2.833 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.589 3.021 -2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.740 1.910 -1.082 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.100 4.301 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.879 3.917 1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.561 3.687 0.607 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.532 2.274 0.942 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.997 3.359 -0.391 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.647 1.714 -0.593 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.332 2.728 -2.021 1.00 0.00 H new ATOM 167 N TRP A 12 -7.815 -0.275 -0.812 1.00 0.00 N ATOM 168 CA TRP A 12 -7.596 -1.392 0.085 1.00 0.00 C ATOM 169 C TRP A 12 -6.945 -2.543 -0.670 1.00 0.00 C ATOM 170 O TRP A 12 -6.021 -3.176 -0.165 1.00 0.00 O ATOM 171 CB TRP A 12 -8.927 -1.826 0.690 1.00 0.00 C ATOM 172 CG TRP A 12 -9.679 -2.845 -0.106 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.868 -2.639 -0.713 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.318 -4.230 -0.395 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.265 -3.793 -1.354 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.344 -4.808 -1.190 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.228 -5.056 -0.068 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.294 -6.132 -1.635 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.168 -6.386 -0.509 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.196 -6.926 -1.291 1.00 0.00 C ATOM 0 H TRP A 12 -8.761 0.106 -0.787 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.927 -1.089 0.891 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.743 -2.228 1.686 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.557 -0.945 0.814 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.423 -1.712 -0.698 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.132 -3.885 -1.884 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.423 -4.659 0.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.094 -6.537 -2.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.320 -7.000 -0.243 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.141 -7.951 -1.627 1.00 0.00 H new ATOM 191 N LYS A 13 -7.432 -2.813 -1.883 1.00 0.00 N ATOM 192 CA LYS A 13 -6.897 -3.885 -2.699 1.00 0.00 C ATOM 193 C LYS A 13 -5.413 -3.654 -2.948 1.00 0.00 C ATOM 194 O LYS A 13 -4.636 -4.605 -3.010 1.00 0.00 O ATOM 195 CB LYS A 13 -7.662 -3.951 -4.017 1.00 0.00 C ATOM 196 CG LYS A 13 -7.925 -5.409 -4.380 1.00 0.00 C ATOM 197 CD LYS A 13 -6.812 -5.915 -5.294 1.00 0.00 C ATOM 198 CE LYS A 13 -6.595 -7.407 -5.054 1.00 0.00 C ATOM 199 NZ LYS A 13 -7.498 -8.213 -5.891 1.00 0.00 N ATOM 0 H LYS A 13 -8.198 -2.298 -2.316 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.014 -4.835 -2.178 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.605 -3.411 -3.930 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.089 -3.466 -4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.973 -6.017 -3.476 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.890 -5.502 -4.878 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.075 -5.738 -6.337 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.890 -5.367 -5.100 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.560 -7.668 -5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.765 -7.638 -4.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.331 -9.223 -5.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.485 -7.979 -5.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.317 -8.007 -6.894 1.00 0.00 H new ATOM 213 N LEU A 14 -5.020 -2.386 -3.091 1.00 0.00 N ATOM 214 CA LEU A 14 -3.635 -2.037 -3.333 1.00 0.00 C ATOM 215 C LEU A 14 -2.807 -2.318 -2.087 1.00 0.00 C ATOM 216 O LEU A 14 -1.660 -2.749 -2.186 1.00 0.00 O ATOM 217 CB LEU A 14 -3.543 -0.564 -3.721 1.00 0.00 C ATOM 218 CG LEU A 14 -3.611 -0.434 -5.240 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.213 -0.167 -5.791 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.155 -1.728 -5.838 1.00 0.00 C ATOM 0 H LEU A 14 -5.652 -1.587 -3.042 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.242 -2.641 -4.151 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.357 -0.004 -3.260 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.612 -0.136 -3.350 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.270 0.393 -5.504 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.261 -0.074 -6.876 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.824 0.758 -5.365 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.554 -0.994 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.204 -1.635 -6.923 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.497 -2.556 -5.574 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.154 -1.919 -5.445 1.00 0.00 H new ATOM 232 N LEU A 15 -3.391 -2.073 -0.912 1.00 0.00 N ATOM 233 CA LEU A 15 -2.707 -2.301 0.345 1.00 0.00 C ATOM 234 C LEU A 15 -2.428 -3.787 0.520 1.00 0.00 C ATOM 235 O LEU A 15 -1.669 -4.179 1.404 1.00 0.00 O ATOM 236 CB LEU A 15 -3.563 -1.773 1.493 1.00 0.00 C ATOM 237 CG LEU A 15 -3.105 -0.366 1.864 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.775 0.413 0.595 1.00 0.00 C ATOM 239 CD2 LEU A 15 -4.219 0.347 2.625 1.00 0.00 C ATOM 0 H LEU A 15 -4.341 -1.715 -0.814 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.755 -1.771 0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.613 -1.760 1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.480 -2.433 2.356 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.217 -0.427 2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.448 1.418 0.860 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.979 -0.096 0.052 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.662 0.475 -0.035 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.892 1.352 2.890 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.108 0.408 1.997 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.454 -0.210 3.532 1.00 0.00 H new ATOM 251 N LYS A 16 -3.043 -4.615 -0.328 1.00 0.00 N ATOM 252 CA LYS A 16 -2.857 -6.051 -0.262 1.00 0.00 C ATOM 253 C LYS A 16 -1.485 -6.421 -0.806 1.00 0.00 C ATOM 254 O LYS A 16 -1.208 -7.592 -1.056 1.00 0.00 O ATOM 255 CB LYS A 16 -3.959 -6.742 -1.060 1.00 0.00 C ATOM 256 CG LYS A 16 -4.575 -7.855 -0.216 1.00 0.00 C ATOM 257 CD LYS A 16 -5.276 -8.857 -1.129 1.00 0.00 C ATOM 258 CE LYS A 16 -6.328 -9.622 -0.331 1.00 0.00 C ATOM 259 NZ LYS A 16 -7.249 -10.340 -1.226 1.00 0.00 N ATOM 0 H LYS A 16 -3.674 -4.306 -1.067 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.914 -6.381 0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.725 -6.020 -1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.551 -7.154 -1.983 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.801 -8.356 0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.286 -7.435 0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.745 -8.338 -1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.549 -9.551 -1.552 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.839 -10.330 0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.890 -8.929 0.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.955 -10.852 -0.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.731 -9.659 -1.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.713 -11.017 -1.805 1.00 0.00 H new ATOM 273 N LYS A 17 -0.623 -5.417 -0.990 1.00 0.00 N ATOM 274 CA LYS A 17 0.713 -5.643 -1.503 1.00 0.00 C ATOM 275 C LYS A 17 1.566 -4.400 -1.290 1.00 0.00 C ATOM 276 O LYS A 17 2.753 -4.504 -0.989 1.00 0.00 O ATOM 277 CB LYS A 17 0.635 -5.997 -2.985 1.00 0.00 C ATOM 278 CG LYS A 17 1.764 -5.295 -3.735 1.00 0.00 C ATOM 279 CD LYS A 17 1.520 -3.789 -3.729 1.00 0.00 C ATOM 280 CE LYS A 17 1.662 -3.245 -5.148 1.00 0.00 C ATOM 281 NZ LYS A 17 3.071 -3.229 -5.569 1.00 0.00 N ATOM 0 H LYS A 17 -0.836 -4.440 -0.788 1.00 0.00 H new ATOM 0 HA LYS A 17 1.176 -6.472 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.712 -7.076 -3.117 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.330 -5.694 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.722 -5.521 -3.266 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.817 -5.661 -4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.524 -3.573 -3.343 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.232 -3.297 -3.066 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.080 -3.858 -5.836 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.253 -2.236 -5.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.171 -2.646 -6.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.656 -2.830 -4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.383 -4.200 -5.773 1.00 0.00 H new ATOM 295 N TRP A 18 0.958 -3.222 -1.446 1.00 0.00 N ATOM 296 CA TRP A 18 1.667 -1.970 -1.268 1.00 0.00 C ATOM 297 C TRP A 18 1.914 -1.721 0.213 1.00 0.00 C ATOM 298 O TRP A 18 2.962 -1.204 0.592 1.00 0.00 O ATOM 299 CB TRP A 18 0.852 -0.834 -1.880 1.00 0.00 C ATOM 300 CG TRP A 18 1.662 0.255 -2.505 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.745 0.503 -3.831 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.509 1.254 -1.859 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.580 1.579 -4.048 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.080 2.081 -2.864 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.854 1.545 -0.527 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.944 3.138 -2.565 1.00 0.00 C ATOM 307 CZ3 TRP A 18 3.720 2.603 -0.217 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.266 3.400 -1.230 1.00 0.00 C ATOM 0 H TRP A 18 -0.025 -3.117 -1.696 1.00 0.00 H new ATOM 0 HA TRP A 18 2.632 -2.020 -1.772 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.185 -1.250 -2.635 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.222 -0.399 -1.104 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.236 -0.056 -4.602 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.801 1.957 -4.969 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.445 0.943 0.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.358 3.745 -3.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.969 2.805 0.814 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.932 4.213 -0.982 1.00 0.00 H new ATOM 319 N LYS A 19 0.943 -2.091 1.052 1.00 0.00 N ATOM 320 CA LYS A 19 1.060 -1.905 2.484 1.00 0.00 C ATOM 321 C LYS A 19 2.171 -2.790 3.032 1.00 0.00 C ATOM 322 O LYS A 19 2.864 -2.410 3.973 1.00 0.00 O ATOM 323 CB LYS A 19 -0.272 -2.236 3.150 1.00 0.00 C ATOM 324 CG LYS A 19 -0.511 -1.278 4.313 1.00 0.00 C ATOM 325 CD LYS A 19 -1.850 -1.599 4.971 1.00 0.00 C ATOM 326 CE LYS A 19 -1.887 -0.993 6.371 1.00 0.00 C ATOM 327 NZ LYS A 19 -1.623 -2.014 7.396 1.00 0.00 N ATOM 0 H LYS A 19 0.068 -2.522 0.754 1.00 0.00 H new ATOM 0 HA LYS A 19 1.311 -0.866 2.699 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.083 -2.155 2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.266 -3.265 3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.295 -1.366 5.042 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.507 -0.248 3.956 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.667 -1.202 4.369 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.991 -2.678 5.027 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.146 -0.197 6.446 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.862 -0.538 6.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.654 -1.576 8.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.345 -2.760 7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.683 -2.429 7.238 1.00 0.00 H new ATOM 341 N MET A 20 2.340 -3.974 2.439 1.00 0.00 N ATOM 342 CA MET A 20 3.364 -4.905 2.872 1.00 0.00 C ATOM 343 C MET A 20 4.703 -4.189 2.978 1.00 0.00 C ATOM 344 O MET A 20 5.323 -4.181 4.040 1.00 0.00 O ATOM 345 CB MET A 20 3.448 -6.063 1.882 1.00 0.00 C ATOM 346 CG MET A 20 4.675 -6.914 2.198 1.00 0.00 C ATOM 347 SD MET A 20 5.703 -7.285 0.755 1.00 0.00 S ATOM 348 CE MET A 20 6.154 -5.599 0.279 1.00 0.00 C ATOM 0 H MET A 20 1.775 -4.304 1.656 1.00 0.00 H new ATOM 0 HA MET A 20 3.108 -5.301 3.855 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.545 -6.671 1.940 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.510 -5.681 0.863 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.282 -6.397 2.941 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.349 -7.851 2.650 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.735 -5.624 -0.643 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.250 -5.011 0.122 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.749 -5.144 1.071 1.00 0.00 H new ATOM 358 N ARG A 21 5.148 -3.587 1.873 1.00 0.00 N ATOM 359 CA ARG A 21 6.409 -2.873 1.846 1.00 0.00 C ATOM 360 C ARG A 21 6.278 -1.565 2.614 1.00 0.00 C ATOM 361 O ARG A 21 7.189 -1.176 3.340 1.00 0.00 O ATOM 362 CB ARG A 21 6.813 -2.612 0.398 1.00 0.00 C ATOM 363 CG ARG A 21 5.601 -2.119 -0.387 1.00 0.00 C ATOM 364 CD ARG A 21 5.419 -2.979 -1.634 1.00 0.00 C ATOM 365 NE ARG A 21 6.142 -2.413 -2.773 1.00 0.00 N ATOM 366 CZ ARG A 21 5.637 -1.439 -3.542 1.00 0.00 C ATOM 367 NH1 ARG A 21 4.421 -0.941 -3.280 1.00 0.00 N ATOM 368 NH2 ARG A 21 6.349 -0.962 -4.573 1.00 0.00 N ATOM 0 H ARG A 21 4.645 -3.585 0.986 1.00 0.00 H new ATOM 0 HA ARG A 21 7.183 -3.475 2.323 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.611 -1.870 0.360 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.204 -3.524 -0.052 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.707 -2.168 0.235 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.737 -1.075 -0.669 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.777 -3.990 -1.438 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.359 -3.057 -1.874 1.00 0.00 H new ATOM 0 HE ARG A 21 7.070 -2.775 -2.991 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.880 -1.303 -2.495 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.037 -0.199 -3.865 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.275 -1.341 -4.772 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.965 -0.221 -5.159 1.00 0.00 H new ATOM 382 N ARG A 22 5.139 -0.888 2.452 1.00 0.00 N ATOM 383 CA ARG A 22 4.895 0.370 3.128 1.00 0.00 C ATOM 384 C ARG A 22 5.047 0.187 4.631 1.00 0.00 C ATOM 385 O ARG A 22 4.697 1.074 5.406 1.00 0.00 O ATOM 386 CB ARG A 22 3.494 0.868 2.784 1.00 0.00 C ATOM 387 CG ARG A 22 3.290 2.261 3.373 1.00 0.00 C ATOM 388 CD ARG A 22 2.069 2.253 4.288 1.00 0.00 C ATOM 389 NE ARG A 22 2.167 1.188 5.286 1.00 0.00 N ATOM 390 CZ ARG A 22 1.511 1.224 6.453 1.00 0.00 C ATOM 391 NH1 ARG A 22 0.722 2.267 6.747 1.00 0.00 N ATOM 392 NH2 ARG A 22 1.643 0.217 7.328 1.00 0.00 N ATOM 0 H ARG A 22 4.373 -1.199 1.854 1.00 0.00 H new ATOM 0 HA ARG A 22 5.622 1.111 2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.362 0.896 1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.745 0.181 3.179 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.175 2.564 3.933 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.154 2.989 2.573 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.979 3.217 4.788 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.166 2.117 3.693 1.00 0.00 H new ATOM 0 HE ARG A 22 2.761 0.383 5.084 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.621 3.034 6.082 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.223 2.294 7.636 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.243 -0.577 7.105 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.143 0.245 8.217 1.00 0.00 H new ATOM 406 N ASN A 23 5.573 -0.970 5.043 1.00 0.00 N ATOM 407 CA ASN A 23 5.768 -1.261 6.449 1.00 0.00 C ATOM 408 C ASN A 23 7.083 -2.003 6.647 1.00 0.00 C ATOM 409 O ASN A 23 7.337 -2.546 7.720 1.00 0.00 O ATOM 410 CB ASN A 23 4.596 -2.092 6.962 1.00 0.00 C ATOM 411 CG ASN A 23 4.210 -1.673 8.373 1.00 0.00 C ATOM 412 OD1 ASN A 23 4.105 -2.511 9.265 1.00 0.00 O ATOM 413 ND2 ASN A 23 3.999 -0.370 8.574 1.00 0.00 N ATOM 0 H ASN A 23 5.869 -1.716 4.414 1.00 0.00 H new ATOM 0 HA ASN A 23 5.812 -0.330 7.014 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.741 -1.973 6.296 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.862 -3.149 6.952 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.738 -0.033 9.501 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.099 0.288 7.801 1.00 0.00 H new ATOM 420 N GLN A 24 7.920 -2.023 5.607 1.00 0.00 N ATOM 421 CA GLN A 24 9.201 -2.697 5.672 1.00 0.00 C ATOM 422 C GLN A 24 10.043 -2.324 4.459 1.00 0.00 C ATOM 423 O GLN A 24 10.694 -1.282 4.450 1.00 0.00 O ATOM 424 CB GLN A 24 8.978 -4.206 5.732 1.00 0.00 C ATOM 425 CG GLN A 24 8.597 -4.608 7.153 1.00 0.00 C ATOM 426 CD GLN A 24 9.168 -5.975 7.502 1.00 0.00 C ATOM 427 OE1 GLN A 24 8.639 -6.998 7.073 1.00 0.00 O ATOM 428 NE2 GLN A 24 10.250 -5.990 8.283 1.00 0.00 N ATOM 0 H GLN A 24 7.725 -1.576 4.711 1.00 0.00 H new ATOM 0 HA GLN A 24 9.735 -2.385 6.570 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.190 -4.496 5.037 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.883 -4.731 5.425 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.968 -3.864 7.858 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.512 -4.627 7.251 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.652 -5.113 8.614 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.675 -6.878 8.549 1.00 0.00 H new ATOM 437 N PHE A 25 10.029 -3.179 3.434 1.00 0.00 N ATOM 438 CA PHE A 25 10.789 -2.934 2.225 1.00 0.00 C ATOM 439 C PHE A 25 10.741 -1.453 1.877 1.00 0.00 C ATOM 440 O PHE A 25 11.730 -0.890 1.412 1.00 0.00 O ATOM 441 CB PHE A 25 10.218 -3.775 1.087 1.00 0.00 C ATOM 442 CG PHE A 25 10.613 -3.283 -0.284 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.212 -2.012 -0.714 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.379 -4.097 -1.127 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.577 -1.556 -1.986 1.00 0.00 C ATOM 446 CE2 PHE A 25 11.744 -3.641 -2.399 1.00 0.00 C ATOM 447 CZ PHE A 25 11.343 -2.370 -2.829 1.00 0.00 C ATOM 0 H PHE A 25 9.495 -4.048 3.426 1.00 0.00 H new ATOM 0 HA PHE A 25 11.830 -3.217 2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.553 -4.806 1.205 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.131 -3.783 1.162 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.621 -1.384 -0.064 1.00 0.00 H new ATOM 0 HD2 PHE A 25 11.688 -5.077 -0.796 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.268 -0.576 -2.317 1.00 0.00 H new ATOM 0 HE2 PHE A 25 12.335 -4.269 -3.049 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.625 -2.018 -3.810 1.00 0.00 H new ATOM 457 N TRP A 26 9.588 -0.820 2.105 1.00 0.00 N ATOM 458 CA TRP A 26 9.424 0.591 1.815 1.00 0.00 C ATOM 459 C TRP A 26 10.602 1.375 2.374 1.00 0.00 C ATOM 460 O TRP A 26 11.124 2.271 1.714 1.00 0.00 O ATOM 461 CB TRP A 26 8.111 1.083 2.418 1.00 0.00 C ATOM 462 CG TRP A 26 8.187 1.470 3.860 1.00 0.00 C ATOM 463 CD1 TRP A 26 7.796 0.697 4.897 1.00 0.00 C ATOM 464 CD2 TRP A 26 8.676 2.712 4.451 1.00 0.00 C ATOM 465 NE1 TRP A 26 8.008 1.371 6.081 1.00 0.00 N ATOM 466 CE2 TRP A 26 8.550 2.621 5.864 1.00 0.00 C ATOM 467 CE3 TRP A 26 9.212 3.907 3.939 1.00 0.00 C ATOM 468 CZ2 TRP A 26 8.934 3.656 6.721 1.00 0.00 C ATOM 469 CZ3 TRP A 26 9.601 4.951 4.790 1.00 0.00 C ATOM 470 CH2 TRP A 26 9.464 4.830 6.177 1.00 0.00 C ATOM 0 H TRP A 26 8.758 -1.270 2.490 1.00 0.00 H new ATOM 0 HA TRP A 26 9.394 0.743 0.736 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.764 1.942 1.844 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.361 0.300 2.306 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.381 -0.296 4.812 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.791 0.992 7.003 1.00 0.00 H new ATOM 0 HE3 TRP A 26 9.326 4.023 2.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.823 3.550 7.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 10.011 5.858 4.371 1.00 0.00 H new ATOM 0 HH2 TRP A 26 9.766 5.640 6.825 1.00 0.00 H new ATOM 481 N VAL A 27 11.020 1.036 3.596 1.00 0.00 N ATOM 482 CA VAL A 27 12.132 1.708 4.237 1.00 0.00 C ATOM 483 C VAL A 27 13.226 1.983 3.216 1.00 0.00 C ATOM 484 O VAL A 27 13.815 3.062 3.209 1.00 0.00 O ATOM 485 CB VAL A 27 12.661 0.840 5.376 1.00 0.00 C ATOM 486 CG1 VAL A 27 11.508 0.448 6.295 1.00 0.00 C ATOM 487 CG2 VAL A 27 13.303 -0.419 4.800 1.00 0.00 C ATOM 0 H VAL A 27 10.597 0.296 4.156 1.00 0.00 H new ATOM 0 HA VAL A 27 11.799 2.661 4.648 1.00 0.00 H new ATOM 0 HB VAL A 27 13.404 1.400 5.944 1.00 0.00 H new ATOM 0 HG11 VAL A 27 11.886 -0.172 7.108 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.049 1.347 6.707 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.764 -0.112 5.727 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.681 -1.039 5.613 1.00 0.00 H new ATOM 0 HG22 VAL A 27 12.560 -0.979 4.232 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.127 -0.140 4.144 1.00 0.00 H new ATOM 497 N LYS A 28 13.498 1.003 2.351 1.00 0.00 N ATOM 498 CA LYS A 28 14.518 1.146 1.331 1.00 0.00 C ATOM 499 C LYS A 28 14.083 2.183 0.305 1.00 0.00 C ATOM 500 O LYS A 28 14.903 2.955 -0.186 1.00 0.00 O ATOM 501 CB LYS A 28 14.763 -0.205 0.664 1.00 0.00 C ATOM 502 CG LYS A 28 15.752 -1.012 1.500 1.00 0.00 C ATOM 503 CD LYS A 28 17.175 -0.710 1.039 1.00 0.00 C ATOM 504 CE LYS A 28 18.162 -1.537 1.857 1.00 0.00 C ATOM 505 NZ LYS A 28 19.472 -1.604 1.192 1.00 0.00 N ATOM 0 H LYS A 28 13.020 0.102 2.344 1.00 0.00 H new ATOM 0 HA LYS A 28 15.448 1.485 1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.824 -0.750 0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.155 -0.060 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.640 -0.763 2.555 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.544 -2.077 1.400 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.282 -0.941 -0.021 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.389 0.352 1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 28 18.275 -1.098 2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.769 -2.544 1.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 20.125 -2.172 1.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 19.364 -2.044 0.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 19.854 -0.643 1.081 1.00 0.00 H new ATOM 519 N VAL A 29 12.788 2.197 -0.018 1.00 0.00 N ATOM 520 CA VAL A 29 12.251 3.136 -0.982 1.00 0.00 C ATOM 521 C VAL A 29 12.807 4.527 -0.711 1.00 0.00 C ATOM 522 O VAL A 29 12.756 5.397 -1.577 1.00 0.00 O ATOM 523 CB VAL A 29 10.727 3.137 -0.895 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.166 4.229 -1.802 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.192 1.780 -1.342 1.00 0.00 C ATOM 0 H VAL A 29 12.096 1.562 0.381 1.00 0.00 H new ATOM 0 HA VAL A 29 12.545 2.838 -1.989 1.00 0.00 H new ATOM 0 HB VAL A 29 10.422 3.327 0.134 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.078 4.230 -1.740 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.548 5.199 -1.483 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.471 4.039 -2.831 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.104 1.780 -1.280 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.497 1.590 -2.371 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.592 1.000 -0.695 1.00 0.00 H new ATOM 535 N GLN A 30 13.341 4.734 0.495 1.00 0.00 N ATOM 536 CA GLN A 30 13.903 6.015 0.872 1.00 0.00 C ATOM 537 C GLN A 30 15.410 6.002 0.657 1.00 0.00 C ATOM 538 O GLN A 30 15.979 6.980 0.176 1.00 0.00 O ATOM 539 CB GLN A 30 13.568 6.306 2.332 1.00 0.00 C ATOM 540 CG GLN A 30 14.757 5.934 3.212 1.00 0.00 C ATOM 541 CD GLN A 30 14.389 6.015 4.686 1.00 0.00 C ATOM 542 OE1 GLN A 30 13.211 5.987 5.036 1.00 0.00 O ATOM 543 NE2 GLN A 30 15.400 6.117 5.551 1.00 0.00 N ATOM 0 H GLN A 30 13.392 4.022 1.224 1.00 0.00 H new ATOM 0 HA GLN A 30 13.475 6.801 0.250 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.326 7.361 2.457 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.687 5.739 2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 30 15.091 4.925 2.971 1.00 0.00 H new ATOM 0 HG3 GLN A 30 15.592 6.604 3.004 1.00 0.00 H new ATOM 0 HE21 GLN A 30 16.362 6.136 5.212 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.211 6.176 6.552 1.00 0.00 H new