USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 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 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+ 160:sc= 0 (180deg=-0.329) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 150:sc= -13.4! (180deg=-17.4!) USER MOD Single : A 23 ASN : amide:sc= 0.544 K(o=0.54,f=-5.1!) USER MOD Single : A 24 GLN :FLIP amide:sc= -1.08 F(o=-2.1,f=-1.1) USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= -0.0221 (180deg=-0.302) USER MOD Single : A 30 GLN : amide:sc= -4.22! C(o=-4.2!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -15.932 4.729 -4.186 1.00 0.00 N ATOM 77 CA GLU A 6 -15.121 5.619 -4.992 1.00 0.00 C ATOM 78 C GLU A 6 -13.684 5.120 -5.033 1.00 0.00 C ATOM 79 O GLU A 6 -13.252 4.546 -6.030 1.00 0.00 O ATOM 80 CB GLU A 6 -15.187 7.030 -4.413 1.00 0.00 C ATOM 81 CG GLU A 6 -15.781 7.978 -5.450 1.00 0.00 C ATOM 82 CD GLU A 6 -14.696 8.538 -6.359 1.00 0.00 C ATOM 83 OE1 GLU A 6 -13.580 8.759 -5.841 1.00 0.00 O ATOM 84 OE2 GLU A 6 -15.003 8.734 -7.554 1.00 0.00 O ATOM 0 HA GLU A 6 -15.504 5.639 -6.012 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.796 7.035 -3.509 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.190 7.365 -4.128 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.525 7.450 -6.047 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.298 8.796 -4.947 1.00 0.00 H new ATOM 91 N THR A 7 -12.943 5.339 -3.945 1.00 0.00 N ATOM 92 CA THR A 7 -11.562 4.909 -3.865 1.00 0.00 C ATOM 93 C THR A 7 -11.499 3.423 -3.541 1.00 0.00 C ATOM 94 O THR A 7 -11.544 2.586 -4.440 1.00 0.00 O ATOM 95 CB THR A 7 -10.836 5.725 -2.799 1.00 0.00 C ATOM 96 OG1 THR A 7 -11.262 7.068 -2.865 1.00 0.00 O ATOM 97 CG2 THR A 7 -9.331 5.656 -3.042 1.00 0.00 C ATOM 0 H THR A 7 -13.285 5.814 -3.110 1.00 0.00 H new ATOM 0 HA THR A 7 -11.073 5.071 -4.825 1.00 0.00 H new ATOM 0 HB THR A 7 -11.063 5.319 -1.813 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.798 7.593 -2.180 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.812 6.239 -2.281 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.002 4.618 -2.992 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.103 6.062 -4.028 1.00 0.00 H new ATOM 105 N PHE A 8 -11.396 3.096 -2.251 1.00 0.00 N ATOM 106 CA PHE A 8 -11.329 1.715 -1.817 1.00 0.00 C ATOM 107 C PHE A 8 -11.067 0.810 -3.012 1.00 0.00 C ATOM 108 O PHE A 8 -10.155 -0.014 -2.981 1.00 0.00 O ATOM 109 CB PHE A 8 -12.637 1.336 -1.127 1.00 0.00 C ATOM 110 CG PHE A 8 -13.188 2.426 -0.239 1.00 0.00 C ATOM 111 CD1 PHE A 8 -13.309 3.732 -0.728 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.576 2.131 1.073 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.819 4.743 0.095 1.00 0.00 C ATOM 114 CE2 PHE A 8 -14.085 3.142 1.896 1.00 0.00 C ATOM 115 CZ PHE A 8 -14.207 4.448 1.407 1.00 0.00 C ATOM 0 H PHE A 8 -11.358 3.777 -1.493 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.510 1.592 -1.108 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.379 1.086 -1.885 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.477 0.438 -0.530 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.009 3.960 -1.740 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.483 1.123 1.450 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.913 5.751 -0.282 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.384 2.915 2.909 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.600 5.228 2.042 1.00 0.00 H new ATOM 125 N SER A 9 -11.869 0.965 -4.068 1.00 0.00 N ATOM 126 CA SER A 9 -11.718 0.164 -5.266 1.00 0.00 C ATOM 127 C SER A 9 -10.421 0.530 -5.973 1.00 0.00 C ATOM 128 O SER A 9 -10.430 0.873 -7.153 1.00 0.00 O ATOM 129 CB SER A 9 -12.916 0.391 -6.183 1.00 0.00 C ATOM 130 OG SER A 9 -13.183 -0.789 -6.907 1.00 0.00 O ATOM 0 H SER A 9 -12.630 1.643 -4.109 1.00 0.00 H new ATOM 0 HA SER A 9 -11.676 -0.892 -4.998 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.789 0.675 -5.595 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.712 1.213 -6.869 1.00 0.00 H new ATOM 0 HG SER A 9 -13.953 -0.645 -7.495 1.00 0.00 H new ATOM 136 N ASP A 10 -9.302 0.456 -5.247 1.00 0.00 N ATOM 137 CA ASP A 10 -8.005 0.780 -5.807 1.00 0.00 C ATOM 138 C ASP A 10 -7.067 1.239 -4.701 1.00 0.00 C ATOM 139 O ASP A 10 -5.863 1.001 -4.767 1.00 0.00 O ATOM 140 CB ASP A 10 -8.166 1.867 -6.866 1.00 0.00 C ATOM 141 CG ASP A 10 -6.874 2.653 -7.039 1.00 0.00 C ATOM 142 OD1 ASP A 10 -5.837 1.995 -7.270 1.00 0.00 O ATOM 143 OD2 ASP A 10 -6.949 3.896 -6.939 1.00 0.00 O ATOM 0 H ASP A 10 -9.278 0.173 -4.267 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.575 -0.105 -6.277 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.451 1.415 -7.816 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.972 2.543 -6.580 1.00 0.00 H new ATOM 148 N LEU A 11 -7.621 1.900 -3.681 1.00 0.00 N ATOM 149 CA LEU A 11 -6.833 2.388 -2.567 1.00 0.00 C ATOM 150 C LEU A 11 -6.591 1.262 -1.572 1.00 0.00 C ATOM 151 O LEU A 11 -5.483 0.737 -1.483 1.00 0.00 O ATOM 152 CB LEU A 11 -7.561 3.551 -1.900 1.00 0.00 C ATOM 153 CG LEU A 11 -6.614 4.741 -1.776 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.618 5.534 -3.079 1.00 0.00 C ATOM 155 CD2 LEU A 11 -7.073 5.639 -0.631 1.00 0.00 C ATOM 0 H LEU A 11 -8.618 2.106 -3.612 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.867 2.740 -2.928 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.437 3.829 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.918 3.253 -0.914 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.605 4.382 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.941 6.384 -2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.289 4.892 -3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.627 5.893 -3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.397 6.489 -0.542 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.082 5.998 -0.832 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.068 5.072 0.300 1.00 0.00 H new ATOM 167 N TRP A 12 -7.631 0.890 -0.823 1.00 0.00 N ATOM 168 CA TRP A 12 -7.523 -0.171 0.157 1.00 0.00 C ATOM 169 C TRP A 12 -6.892 -1.401 -0.479 1.00 0.00 C ATOM 170 O TRP A 12 -6.092 -2.089 0.152 1.00 0.00 O ATOM 171 CB TRP A 12 -8.908 -0.498 0.707 1.00 0.00 C ATOM 172 CG TRP A 12 -9.415 -1.863 0.368 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.511 -2.126 -0.376 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.868 -3.163 0.746 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.680 -3.490 -0.484 1.00 0.00 N ATOM 176 CE2 TRP A 12 -9.692 -4.179 0.191 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.761 -3.588 1.501 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.434 -5.540 0.374 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.492 -4.951 1.691 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.324 -5.928 1.130 1.00 0.00 C ATOM 0 H TRP A 12 -8.556 1.315 -0.883 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.887 0.154 0.980 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.886 -0.394 1.792 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.616 0.240 0.330 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.156 -1.382 -0.819 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.440 -3.935 -0.998 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.106 -2.852 1.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.084 -6.283 -0.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.635 -5.250 2.276 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.109 -6.976 1.281 1.00 0.00 H new ATOM 191 N LYS A 13 -7.254 -1.678 -1.734 1.00 0.00 N ATOM 192 CA LYS A 13 -6.722 -2.822 -2.447 1.00 0.00 C ATOM 193 C LYS A 13 -5.228 -2.639 -2.679 1.00 0.00 C ATOM 194 O LYS A 13 -4.472 -3.608 -2.665 1.00 0.00 O ATOM 195 CB LYS A 13 -7.459 -2.982 -3.773 1.00 0.00 C ATOM 196 CG LYS A 13 -7.727 -4.462 -4.030 1.00 0.00 C ATOM 197 CD LYS A 13 -7.837 -4.706 -5.533 1.00 0.00 C ATOM 198 CE LYS A 13 -8.537 -6.039 -5.782 1.00 0.00 C ATOM 199 NZ LYS A 13 -7.610 -7.166 -5.590 1.00 0.00 N ATOM 0 H LYS A 13 -7.916 -1.118 -2.271 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.869 -3.724 -1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.399 -2.430 -3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.865 -2.563 -4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.923 -5.066 -3.611 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.648 -4.767 -3.533 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.395 -3.897 -6.004 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.845 -4.714 -5.985 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.384 -6.141 -5.104 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.936 -6.060 -6.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.110 -8.061 -5.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.815 -7.078 -6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.249 -7.156 -4.615 1.00 0.00 H new ATOM 213 N LEU A 14 -4.805 -1.391 -2.893 1.00 0.00 N ATOM 214 CA LEU A 14 -3.408 -1.087 -3.127 1.00 0.00 C ATOM 215 C LEU A 14 -2.575 -1.536 -1.935 1.00 0.00 C ATOM 216 O LEU A 14 -1.550 -2.193 -2.103 1.00 0.00 O ATOM 217 CB LEU A 14 -3.247 0.412 -3.366 1.00 0.00 C ATOM 218 CG LEU A 14 -2.785 0.652 -4.800 1.00 0.00 C ATOM 219 CD1 LEU A 14 -1.263 0.578 -4.864 1.00 0.00 C ATOM 220 CD2 LEU A 14 -3.386 -0.413 -5.713 1.00 0.00 C ATOM 0 H LEU A 14 -5.420 -0.577 -2.907 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.059 -1.622 -4.010 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.193 0.923 -3.187 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.523 0.827 -2.665 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.114 1.638 -5.127 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.933 0.749 -5.889 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.834 1.339 -4.212 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.933 -0.408 -4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.056 -0.242 -6.738 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.058 -1.400 -5.386 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.474 -0.359 -5.668 1.00 0.00 H new ATOM 232 N LEU A 15 -3.018 -1.179 -0.727 1.00 0.00 N ATOM 233 CA LEU A 15 -2.313 -1.546 0.485 1.00 0.00 C ATOM 234 C LEU A 15 -2.489 -3.034 0.754 1.00 0.00 C ATOM 235 O LEU A 15 -1.880 -3.576 1.674 1.00 0.00 O ATOM 236 CB LEU A 15 -2.846 -0.719 1.652 1.00 0.00 C ATOM 237 CG LEU A 15 -1.910 0.458 1.909 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.055 1.480 0.785 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.270 1.112 3.241 1.00 0.00 C ATOM 0 H LEU A 15 -3.866 -0.634 -0.571 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.249 -1.342 0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.849 -0.357 1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.923 -1.338 2.546 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.880 0.102 1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.386 2.321 0.969 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.798 1.014 -0.166 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.084 1.837 0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.602 1.953 3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.300 1.468 3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.166 0.383 4.044 1.00 0.00 H new ATOM 251 N LYS A 16 -3.324 -3.693 -0.051 1.00 0.00 N ATOM 252 CA LYS A 16 -3.573 -5.112 0.105 1.00 0.00 C ATOM 253 C LYS A 16 -2.466 -5.910 -0.570 1.00 0.00 C ATOM 254 O LYS A 16 -2.627 -7.100 -0.833 1.00 0.00 O ATOM 255 CB LYS A 16 -4.932 -5.458 -0.498 1.00 0.00 C ATOM 256 CG LYS A 16 -5.465 -6.733 0.150 1.00 0.00 C ATOM 257 CD LYS A 16 -6.486 -7.387 -0.777 1.00 0.00 C ATOM 258 CE LYS A 16 -5.805 -8.484 -1.592 1.00 0.00 C ATOM 259 NZ LYS A 16 -5.938 -9.791 -0.932 1.00 0.00 N ATOM 0 H LYS A 16 -3.837 -3.258 -0.818 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.583 -5.368 1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.632 -4.637 -0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.840 -5.596 -1.575 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.645 -7.423 0.349 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.926 -6.500 1.110 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.305 -7.808 -0.194 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.919 -6.640 -1.443 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.246 -8.529 -2.588 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.750 -8.244 -1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.467 -10.519 -1.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.496 -9.752 0.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.946 -10.028 -0.831 1.00 0.00 H new ATOM 273 N LYS A 17 -1.339 -5.251 -0.849 1.00 0.00 N ATOM 274 CA LYS A 17 -0.214 -5.902 -1.490 1.00 0.00 C ATOM 275 C LYS A 17 0.987 -4.967 -1.501 1.00 0.00 C ATOM 276 O LYS A 17 2.128 -5.419 -1.582 1.00 0.00 O ATOM 277 CB LYS A 17 -0.600 -6.302 -2.911 1.00 0.00 C ATOM 278 CG LYS A 17 0.365 -5.656 -3.901 1.00 0.00 C ATOM 279 CD LYS A 17 0.325 -4.140 -3.737 1.00 0.00 C ATOM 280 CE LYS A 17 0.033 -3.490 -5.086 1.00 0.00 C ATOM 281 NZ LYS A 17 -1.396 -3.585 -5.420 1.00 0.00 N ATOM 0 H LYS A 17 -1.189 -4.265 -0.637 1.00 0.00 H new ATOM 0 HA LYS A 17 0.055 -6.800 -0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.573 -7.387 -3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.622 -5.987 -3.124 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.377 -6.024 -3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.093 -5.929 -4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.442 -3.862 -3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.277 -3.780 -3.347 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.335 -2.443 -5.062 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.624 -3.975 -5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.633 -2.871 -6.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.603 -4.533 -5.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.964 -3.418 -4.565 1.00 0.00 H new ATOM 295 N TRP A 18 0.730 -3.660 -1.419 1.00 0.00 N ATOM 296 CA TRP A 18 1.792 -2.674 -1.418 1.00 0.00 C ATOM 297 C TRP A 18 2.190 -2.342 0.013 1.00 0.00 C ATOM 298 O TRP A 18 3.350 -2.037 0.282 1.00 0.00 O ATOM 299 CB TRP A 18 1.322 -1.422 -2.153 1.00 0.00 C ATOM 300 CG TRP A 18 2.380 -0.722 -2.945 1.00 0.00 C ATOM 301 CD1 TRP A 18 2.626 -0.915 -4.260 1.00 0.00 C ATOM 302 CD2 TRP A 18 3.345 0.280 -2.502 1.00 0.00 C ATOM 303 NE1 TRP A 18 3.670 -0.106 -4.657 1.00 0.00 N ATOM 304 CE2 TRP A 18 4.151 0.654 -3.610 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.621 0.912 -1.276 1.00 0.00 C ATOM 306 CZ2 TRP A 18 5.175 1.600 -3.510 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.645 1.863 -1.164 1.00 0.00 C ATOM 308 CH2 TRP A 18 5.422 2.209 -2.276 1.00 0.00 C ATOM 0 H TRP A 18 -0.209 -3.268 -1.353 1.00 0.00 H new ATOM 0 HA TRP A 18 2.666 -3.076 -1.931 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.508 -1.696 -2.824 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.912 -0.723 -1.424 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.088 -1.598 -4.901 1.00 0.00 H new ATOM 0 HE1 TRP A 18 4.041 -0.073 -5.607 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.034 0.660 -0.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.768 1.857 -4.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.836 2.333 -0.211 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.209 2.943 -2.181 1.00 0.00 H new ATOM 319 N LYS A 19 1.223 -2.401 0.932 1.00 0.00 N ATOM 320 CA LYS A 19 1.478 -2.107 2.327 1.00 0.00 C ATOM 321 C LYS A 19 2.603 -2.992 2.846 1.00 0.00 C ATOM 322 O LYS A 19 3.543 -2.504 3.470 1.00 0.00 O ATOM 323 CB LYS A 19 0.202 -2.327 3.134 1.00 0.00 C ATOM 324 CG LYS A 19 0.360 -1.700 4.517 1.00 0.00 C ATOM 325 CD LYS A 19 -0.436 -2.509 5.537 1.00 0.00 C ATOM 326 CE LYS A 19 0.514 -3.394 6.339 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.135 -4.659 6.716 1.00 0.00 N ATOM 0 H LYS A 19 0.256 -2.651 0.725 1.00 0.00 H new ATOM 0 HA LYS A 19 1.785 -1.066 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.649 -1.884 2.617 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.002 -3.394 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.413 -1.675 4.799 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.010 -0.668 4.502 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.977 -1.839 6.205 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.180 -3.123 5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.408 -3.601 5.750 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.838 -2.866 7.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.532 -5.243 7.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.974 -4.459 7.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.422 -5.171 5.858 1.00 0.00 H new ATOM 341 N MET A 20 2.506 -4.298 2.587 1.00 0.00 N ATOM 342 CA MET A 20 3.513 -5.240 3.030 1.00 0.00 C ATOM 343 C MET A 20 4.884 -4.581 3.011 1.00 0.00 C ATOM 344 O MET A 20 5.580 -4.559 4.024 1.00 0.00 O ATOM 345 CB MET A 20 3.492 -6.469 2.125 1.00 0.00 C ATOM 346 CG MET A 20 3.142 -6.045 0.701 1.00 0.00 C ATOM 347 SD MET A 20 4.464 -6.341 -0.500 1.00 0.00 S ATOM 348 CE MET A 20 4.468 -4.732 -1.329 1.00 0.00 C ATOM 0 H MET A 20 1.734 -4.719 2.070 1.00 0.00 H new ATOM 0 HA MET A 20 3.298 -5.552 4.052 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.464 -6.962 2.141 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.762 -7.191 2.491 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.248 -6.582 0.382 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.894 -4.984 0.699 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.473 -4.511 -1.690 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.777 -4.755 -2.172 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.157 -3.960 -0.626 1.00 0.00 H new ATOM 358 N ARG A 21 5.272 -4.041 1.853 1.00 0.00 N ATOM 359 CA ARG A 21 6.555 -3.385 1.707 1.00 0.00 C ATOM 360 C ARG A 21 6.492 -1.989 2.310 1.00 0.00 C ATOM 361 O ARG A 21 7.420 -1.565 2.997 1.00 0.00 O ATOM 362 CB ARG A 21 6.925 -3.317 0.228 1.00 0.00 C ATOM 363 CG ARG A 21 7.602 -4.621 -0.187 1.00 0.00 C ATOM 364 CD ARG A 21 8.121 -4.492 -1.616 1.00 0.00 C ATOM 365 NE ARG A 21 8.651 -3.151 -1.864 1.00 0.00 N ATOM 366 CZ ARG A 21 8.655 -2.586 -3.079 1.00 0.00 C ATOM 367 NH1 ARG A 21 8.159 -3.252 -4.130 1.00 0.00 N ATOM 368 NH2 ARG A 21 9.156 -1.353 -3.243 1.00 0.00 N ATOM 0 H ARG A 21 4.706 -4.050 1.004 1.00 0.00 H new ATOM 0 HA ARG A 21 7.320 -3.954 2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.032 -3.151 -0.374 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.593 -2.475 0.047 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.425 -4.848 0.491 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.895 -5.448 -0.119 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.901 -5.233 -1.791 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.316 -4.704 -2.319 1.00 0.00 H new ATOM 0 HE ARG A 21 9.034 -2.624 -1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.778 -4.190 -4.006 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.162 -2.821 -5.055 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.534 -0.845 -2.443 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.159 -0.923 -4.168 1.00 0.00 H new ATOM 382 N ARG A 22 5.395 -1.274 2.053 1.00 0.00 N ATOM 383 CA ARG A 22 5.217 0.068 2.570 1.00 0.00 C ATOM 384 C ARG A 22 5.196 0.035 4.092 1.00 0.00 C ATOM 385 O ARG A 22 4.700 0.963 4.728 1.00 0.00 O ATOM 386 CB ARG A 22 3.918 0.654 2.025 1.00 0.00 C ATOM 387 CG ARG A 22 3.834 2.133 2.391 1.00 0.00 C ATOM 388 CD ARG A 22 2.493 2.416 3.062 1.00 0.00 C ATOM 389 NE ARG A 22 2.280 1.530 4.206 1.00 0.00 N ATOM 390 CZ ARG A 22 1.285 1.706 5.086 1.00 0.00 C ATOM 391 NH1 ARG A 22 0.431 2.728 4.935 1.00 0.00 N ATOM 392 NH2 ARG A 22 1.142 0.860 6.115 1.00 0.00 N ATOM 0 H ARG A 22 4.617 -1.612 1.486 1.00 0.00 H new ATOM 0 HA ARG A 22 6.047 0.698 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.878 0.534 0.942 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.063 0.117 2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.651 2.400 3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.942 2.747 1.497 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.459 3.455 3.391 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.687 2.284 2.341 1.00 0.00 H new ATOM 0 HE ARG A 22 2.916 0.744 4.340 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.539 3.371 4.151 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.327 2.863 5.604 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.791 0.081 6.229 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.384 0.995 6.784 1.00 0.00 H new ATOM 406 N ASN A 23 5.737 -1.036 4.676 1.00 0.00 N ATOM 407 CA ASN A 23 5.778 -1.181 6.117 1.00 0.00 C ATOM 408 C ASN A 23 7.063 -1.884 6.532 1.00 0.00 C ATOM 409 O ASN A 23 7.177 -2.361 7.659 1.00 0.00 O ATOM 410 CB ASN A 23 4.557 -1.969 6.582 1.00 0.00 C ATOM 411 CG ASN A 23 3.904 -1.301 7.784 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.918 -0.583 7.637 1.00 0.00 O ATOM 413 ND2 ASN A 23 4.457 -1.540 8.975 1.00 0.00 N ATOM 0 H ASN A 23 6.152 -1.814 4.163 1.00 0.00 H new ATOM 0 HA ASN A 23 5.761 -0.197 6.585 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.837 -2.045 5.767 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.853 -2.985 6.842 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.061 -1.119 9.815 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.276 -2.144 9.045 1.00 0.00 H new ATOM 420 N GLN A 24 8.032 -1.947 5.616 1.00 0.00 N ATOM 421 CA GLN A 24 9.301 -2.591 5.891 1.00 0.00 C ATOM 422 C GLN A 24 10.298 -2.260 4.789 1.00 0.00 C ATOM 423 O GLN A 24 10.866 -1.170 4.770 1.00 0.00 O ATOM 424 CB GLN A 24 9.093 -4.099 5.996 1.00 0.00 C ATOM 425 CG GLN A 24 7.950 -4.520 5.076 1.00 0.00 C ATOM 426 CD GLN A 24 8.128 -5.959 4.614 1.00 0.00 C ATOM 427 OE1 GLN A 24 7.496 -6.310 3.491 1.00 0.00 O flip ATOM 428 NE2 GLN A 24 8.826 -6.739 5.259 1.00 0.00 N flip ATOM 0 H GLN A 24 7.953 -1.556 4.677 1.00 0.00 H new ATOM 0 HA GLN A 24 9.701 -2.225 6.837 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.008 -4.623 5.720 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.866 -4.375 7.026 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.999 -4.417 5.599 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.911 -3.858 4.211 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.289 -6.424 6.111 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.942 -7.701 4.942 1.00 0.00 H new ATOM 437 N PHE A 25 10.508 -3.203 3.868 1.00 0.00 N ATOM 438 CA PHE A 25 11.433 -3.005 2.770 1.00 0.00 C ATOM 439 C PHE A 25 11.350 -1.567 2.278 1.00 0.00 C ATOM 440 O PHE A 25 12.373 -0.936 2.022 1.00 0.00 O ATOM 441 CB PHE A 25 11.101 -3.982 1.645 1.00 0.00 C ATOM 442 CG PHE A 25 11.771 -3.642 0.335 1.00 0.00 C ATOM 443 CD1 PHE A 25 11.482 -2.431 -0.305 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.679 -4.538 -0.240 1.00 0.00 C ATOM 445 CE1 PHE A 25 12.100 -2.116 -1.521 1.00 0.00 C ATOM 446 CE2 PHE A 25 13.298 -4.224 -1.456 1.00 0.00 C ATOM 447 CZ PHE A 25 13.009 -3.013 -2.096 1.00 0.00 C ATOM 0 H PHE A 25 10.044 -4.111 3.868 1.00 0.00 H new ATOM 0 HA PHE A 25 12.452 -3.193 3.109 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.399 -4.986 1.947 1.00 0.00 H new ATOM 0 HB3 PHE A 25 10.021 -4.001 1.498 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.782 -1.739 0.140 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.902 -5.472 0.254 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.876 -1.182 -2.015 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.998 -4.916 -1.900 1.00 0.00 H new ATOM 0 HZ PHE A 25 13.487 -2.770 -3.033 1.00 0.00 H new ATOM 457 N TRP A 26 10.127 -1.048 2.147 1.00 0.00 N ATOM 458 CA TRP A 26 9.922 0.312 1.688 1.00 0.00 C ATOM 459 C TRP A 26 10.941 1.237 2.339 1.00 0.00 C ATOM 460 O TRP A 26 11.510 2.101 1.677 1.00 0.00 O ATOM 461 CB TRP A 26 8.500 0.752 2.024 1.00 0.00 C ATOM 462 CG TRP A 26 8.318 1.294 3.405 1.00 0.00 C ATOM 463 CD1 TRP A 26 7.797 0.613 4.449 1.00 0.00 C ATOM 464 CD2 TRP A 26 8.645 2.622 3.919 1.00 0.00 C ATOM 465 NE1 TRP A 26 7.779 1.422 5.565 1.00 0.00 N ATOM 466 CE2 TRP A 26 8.292 2.674 5.294 1.00 0.00 C ATOM 467 CE3 TRP A 26 9.205 3.786 3.363 1.00 0.00 C ATOM 468 CZ2 TRP A 26 8.482 3.817 6.076 1.00 0.00 C ATOM 469 CZ3 TRP A 26 9.399 4.939 4.139 1.00 0.00 C ATOM 470 CH2 TRP A 26 9.040 4.958 5.491 1.00 0.00 C ATOM 0 H TRP A 26 9.268 -1.556 2.355 1.00 0.00 H new ATOM 0 HA TRP A 26 10.058 0.359 0.608 1.00 0.00 H new ATOM 0 HB2 TRP A 26 8.192 1.513 1.307 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.831 -0.099 1.892 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.448 -0.409 4.415 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.430 1.131 6.478 1.00 0.00 H new ATOM 0 HE3 TRP A 26 9.491 3.793 2.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.201 3.819 7.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 9.830 5.821 3.688 1.00 0.00 H new ATOM 0 HH2 TRP A 26 9.193 5.850 6.080 1.00 0.00 H new ATOM 481 N VAL A 27 11.169 1.053 3.642 1.00 0.00 N ATOM 482 CA VAL A 27 12.115 1.869 4.375 1.00 0.00 C ATOM 483 C VAL A 27 13.356 2.106 3.527 1.00 0.00 C ATOM 484 O VAL A 27 13.873 3.220 3.477 1.00 0.00 O ATOM 485 CB VAL A 27 12.479 1.173 5.684 1.00 0.00 C ATOM 486 CG1 VAL A 27 11.203 0.809 6.438 1.00 0.00 C ATOM 487 CG2 VAL A 27 13.270 -0.097 5.381 1.00 0.00 C ATOM 0 H VAL A 27 10.704 0.340 4.205 1.00 0.00 H new ATOM 0 HA VAL A 27 11.666 2.835 4.605 1.00 0.00 H new ATOM 0 HB VAL A 27 13.085 1.842 6.296 1.00 0.00 H new ATOM 0 HG11 VAL A 27 11.462 0.312 7.373 1.00 0.00 H new ATOM 0 HG12 VAL A 27 10.637 1.715 6.654 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.598 0.140 5.827 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.531 -0.595 6.315 1.00 0.00 H new ATOM 0 HG22 VAL A 27 12.664 -0.766 4.770 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.181 0.162 4.841 1.00 0.00 H new ATOM 497 N LYS A 28 13.834 1.054 2.858 1.00 0.00 N ATOM 498 CA LYS A 28 15.010 1.155 2.017 1.00 0.00 C ATOM 499 C LYS A 28 14.717 2.052 0.822 1.00 0.00 C ATOM 500 O LYS A 28 15.578 2.814 0.389 1.00 0.00 O ATOM 501 CB LYS A 28 15.426 -0.239 1.556 1.00 0.00 C ATOM 502 CG LYS A 28 16.206 -0.931 2.671 1.00 0.00 C ATOM 503 CD LYS A 28 15.421 -2.142 3.166 1.00 0.00 C ATOM 504 CE LYS A 28 16.256 -2.906 4.189 1.00 0.00 C ATOM 505 NZ LYS A 28 17.401 -3.569 3.546 1.00 0.00 N ATOM 0 H LYS A 28 13.417 0.124 2.888 1.00 0.00 H new ATOM 0 HA LYS A 28 15.829 1.596 2.585 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.545 -0.826 1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.039 -0.169 0.658 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.184 -1.243 2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.380 -0.236 3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.481 -1.821 3.615 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.168 -2.792 2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.613 -2.220 4.957 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.635 -3.649 4.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.759 -4.323 4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.100 -3.981 2.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.155 -2.873 3.376 1.00 0.00 H new ATOM 519 N VAL A 29 13.496 1.959 0.290 1.00 0.00 N ATOM 520 CA VAL A 29 13.095 2.759 -0.849 1.00 0.00 C ATOM 521 C VAL A 29 13.518 4.206 -0.636 1.00 0.00 C ATOM 522 O VAL A 29 13.560 4.988 -1.583 1.00 0.00 O ATOM 523 CB VAL A 29 11.584 2.659 -1.034 1.00 0.00 C ATOM 524 CG1 VAL A 29 11.145 3.596 -2.155 1.00 0.00 C ATOM 525 CG2 VAL A 29 11.210 1.224 -1.394 1.00 0.00 C ATOM 0 H VAL A 29 12.771 1.332 0.638 1.00 0.00 H new ATOM 0 HA VAL A 29 13.583 2.387 -1.750 1.00 0.00 H new ATOM 0 HB VAL A 29 11.085 2.943 -0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.065 3.524 -2.287 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.412 4.621 -1.898 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.644 3.313 -3.082 1.00 0.00 H new ATOM 0 HG21 VAL A 29 10.130 1.152 -1.526 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.709 0.939 -2.320 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.523 0.555 -0.593 1.00 0.00 H new ATOM 535 N GLN A 30 13.832 4.561 0.612 1.00 0.00 N ATOM 536 CA GLN A 30 14.248 5.909 0.941 1.00 0.00 C ATOM 537 C GLN A 30 15.767 5.978 1.013 1.00 0.00 C ATOM 538 O GLN A 30 16.366 6.964 0.590 1.00 0.00 O ATOM 539 CB GLN A 30 13.625 6.321 2.272 1.00 0.00 C ATOM 540 CG GLN A 30 14.622 6.073 3.400 1.00 0.00 C ATOM 541 CD GLN A 30 15.669 7.176 3.452 1.00 0.00 C ATOM 542 OE1 GLN A 30 15.596 8.139 2.692 1.00 0.00 O ATOM 543 NE2 GLN A 30 16.646 7.033 4.351 1.00 0.00 N ATOM 0 H GLN A 30 13.803 3.924 1.408 1.00 0.00 H new ATOM 0 HA GLN A 30 13.910 6.597 0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.346 7.374 2.244 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.711 5.754 2.449 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.094 6.022 4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 30 15.110 5.109 3.254 1.00 0.00 H new ATOM 0 HE21 GLN A 30 16.663 6.215 4.960 1.00 0.00 H new ATOM 0 HE22 GLN A 30 17.375 7.742 4.429 1.00 0.00 H new