USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 15 LYS NZ :NH3+ -153:sc= -0.0548 (180deg=-0.726) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 -10.525 -4.915 4.010 1.00 0.00 N ATOM 38 CA LEU A 3 -10.252 -3.519 3.683 1.00 0.00 C ATOM 39 C LEU A 3 -8.958 -3.049 4.340 1.00 0.00 C ATOM 40 O LEU A 3 -8.196 -2.280 3.753 1.00 0.00 O ATOM 41 CB LEU A 3 -11.416 -2.632 4.130 1.00 0.00 C ATOM 42 CG LEU A 3 -11.732 -1.461 3.198 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.854 -0.609 3.772 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.487 -0.618 2.963 1.00 0.00 C ATOM 0 HA LEU A 3 -10.138 -3.441 2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.308 -3.251 4.227 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.193 -2.238 5.121 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.063 -1.862 2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.065 0.219 3.095 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.750 -1.219 3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.552 -0.216 4.743 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.729 0.211 2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.128 -0.227 3.915 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.711 -1.234 2.508 1.00 0.00 H new ATOM 56 N ASP A 4 -8.715 -3.518 5.559 1.00 0.00 N ATOM 57 CA ASP A 4 -7.511 -3.146 6.296 1.00 0.00 C ATOM 58 C ASP A 4 -6.258 -3.543 5.522 1.00 0.00 C ATOM 59 O ASP A 4 -5.282 -2.795 5.476 1.00 0.00 O ATOM 60 CB ASP A 4 -7.507 -3.811 7.673 1.00 0.00 C ATOM 61 CG ASP A 4 -8.091 -2.915 8.748 1.00 0.00 C ATOM 62 OD1 ASP A 4 -7.612 -1.771 8.892 1.00 0.00 O ATOM 63 OD2 ASP A 4 -9.027 -3.359 9.447 1.00 0.00 O ATOM 0 H ASP A 4 -9.335 -4.156 6.058 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.510 -2.063 6.423 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.077 -4.739 7.627 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.485 -4.078 7.942 1.00 0.00 H new ATOM 68 N VAL A 5 -6.295 -4.725 4.916 1.00 0.00 N ATOM 69 CA VAL A 5 -5.164 -5.222 4.143 1.00 0.00 C ATOM 70 C VAL A 5 -5.053 -4.498 2.807 1.00 0.00 C ATOM 71 O VAL A 5 -3.968 -4.072 2.408 1.00 0.00 O ATOM 72 CB VAL A 5 -5.280 -6.736 3.888 1.00 0.00 C ATOM 73 CG1 VAL A 5 -4.021 -7.267 3.220 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.553 -7.471 5.190 1.00 0.00 C ATOM 0 H VAL A 5 -7.096 -5.356 4.946 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.268 -5.030 4.733 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.118 -6.910 3.213 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.124 -8.339 3.049 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.873 -6.760 2.267 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.162 -7.084 3.865 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.633 -8.540 4.994 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.736 -7.290 5.888 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.487 -7.111 5.622 1.00 0.00 H new ATOM 84 N ALA A 6 -6.182 -4.354 2.120 1.00 0.00 N ATOM 85 CA ALA A 6 -6.209 -3.674 0.831 1.00 0.00 C ATOM 86 C ALA A 6 -5.697 -2.245 0.964 1.00 0.00 C ATOM 87 O ALA A 6 -5.093 -1.701 0.040 1.00 0.00 O ATOM 88 CB ALA A 6 -7.617 -3.685 0.255 1.00 0.00 C ATOM 0 H ALA A 6 -7.089 -4.699 2.435 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.550 -4.209 0.147 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.620 -3.173 -0.707 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.947 -4.715 0.120 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.294 -3.174 0.940 1.00 0.00 H new ATOM 94 N SER A 7 -5.939 -1.645 2.126 1.00 0.00 N ATOM 95 CA SER A 7 -5.496 -0.280 2.386 1.00 0.00 C ATOM 96 C SER A 7 -4.020 -0.262 2.764 1.00 0.00 C ATOM 97 O SER A 7 -3.266 0.603 2.319 1.00 0.00 O ATOM 98 CB SER A 7 -6.334 0.349 3.501 1.00 0.00 C ATOM 99 OG SER A 7 -7.248 1.298 2.980 1.00 0.00 O ATOM 0 H SER A 7 -6.438 -2.082 2.901 1.00 0.00 H new ATOM 0 HA SER A 7 -5.630 0.305 1.476 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.879 -0.430 4.034 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.678 0.831 4.225 1.00 0.00 H new ATOM 0 HG SER A 7 -7.772 1.684 3.713 1.00 0.00 H new ATOM 105 N GLU A 8 -3.610 -1.229 3.579 1.00 0.00 N ATOM 106 CA GLU A 8 -2.221 -1.326 4.005 1.00 0.00 C ATOM 107 C GLU A 8 -1.320 -1.599 2.807 1.00 0.00 C ATOM 108 O GLU A 8 -0.269 -0.976 2.651 1.00 0.00 O ATOM 109 CB GLU A 8 -2.058 -2.434 5.048 1.00 0.00 C ATOM 110 CG GLU A 8 -0.624 -2.619 5.520 1.00 0.00 C ATOM 111 CD GLU A 8 -0.453 -2.324 6.998 1.00 0.00 C ATOM 112 OE1 GLU A 8 -1.338 -2.713 7.788 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.567 -1.703 7.364 1.00 0.00 O ATOM 0 H GLU A 8 -4.220 -1.955 3.956 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.931 -0.377 4.456 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.688 -2.208 5.908 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.417 -3.373 4.628 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.309 -3.643 5.319 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.031 -1.965 4.945 1.00 0.00 H new ATOM 120 N PHE A 9 -1.745 -2.528 1.958 1.00 0.00 N ATOM 121 CA PHE A 9 -0.984 -2.879 0.766 1.00 0.00 C ATOM 122 C PHE A 9 -0.861 -1.676 -0.160 1.00 0.00 C ATOM 123 O PHE A 9 0.142 -1.515 -0.857 1.00 0.00 O ATOM 124 CB PHE A 9 -1.655 -4.041 0.030 1.00 0.00 C ATOM 125 CG PHE A 9 -1.192 -5.393 0.494 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.142 -5.697 1.844 1.00 0.00 C ATOM 127 CD2 PHE A 9 -0.807 -6.358 -0.423 1.00 0.00 C ATOM 128 CE1 PHE A 9 -0.716 -6.940 2.274 1.00 0.00 C ATOM 129 CE2 PHE A 9 -0.380 -7.603 0.001 1.00 0.00 C ATOM 130 CZ PHE A 9 -0.335 -7.894 1.350 1.00 0.00 C ATOM 0 H PHE A 9 -2.613 -3.051 2.074 1.00 0.00 H new ATOM 0 HA PHE A 9 0.015 -3.187 1.074 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.734 -3.970 0.164 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.459 -3.946 -1.038 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.439 -4.954 2.570 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.841 -6.135 -1.479 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.681 -7.165 3.330 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.082 -8.347 -0.723 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.002 -8.866 1.683 1.00 0.00 H new ATOM 140 N ARG A 10 -1.885 -0.827 -0.157 1.00 0.00 N ATOM 141 CA ARG A 10 -1.886 0.368 -0.992 1.00 0.00 C ATOM 142 C ARG A 10 -0.816 1.347 -0.524 1.00 0.00 C ATOM 143 O ARG A 10 -0.136 1.976 -1.334 1.00 0.00 O ATOM 144 CB ARG A 10 -3.260 1.039 -0.960 1.00 0.00 C ATOM 145 CG ARG A 10 -3.670 1.651 -2.290 1.00 0.00 C ATOM 146 CD ARG A 10 -4.440 2.948 -2.096 1.00 0.00 C ATOM 147 NE ARG A 10 -5.869 2.780 -2.355 1.00 0.00 N ATOM 148 CZ ARG A 10 -6.729 3.792 -2.438 1.00 0.00 C ATOM 149 NH1 ARG A 10 -6.313 5.042 -2.280 1.00 0.00 N ATOM 150 NH2 ARG A 10 -8.012 3.553 -2.679 1.00 0.00 N ATOM 0 H ARG A 10 -2.722 -0.945 0.413 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.664 0.071 -2.017 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.007 0.303 -0.662 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.257 1.817 -0.197 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.782 1.841 -2.893 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.285 0.941 -2.843 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.296 3.306 -1.077 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.038 3.711 -2.762 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.227 1.833 -2.479 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.328 5.232 -2.094 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.978 5.813 -2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.338 2.594 -2.800 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.672 4.328 -2.743 1.00 0.00 H new ATOM 164 N LYS A 11 -0.667 1.462 0.793 1.00 0.00 N ATOM 165 CA LYS A 11 0.327 2.355 1.372 1.00 0.00 C ATOM 166 C LYS A 11 1.731 1.928 0.960 1.00 0.00 C ATOM 167 O LYS A 11 2.629 2.758 0.816 1.00 0.00 O ATOM 168 CB LYS A 11 0.206 2.367 2.898 1.00 0.00 C ATOM 169 CG LYS A 11 0.272 3.759 3.503 1.00 0.00 C ATOM 170 CD LYS A 11 -0.624 3.877 4.726 1.00 0.00 C ATOM 171 CE LYS A 11 0.016 3.244 5.951 1.00 0.00 C ATOM 172 NZ LYS A 11 -0.615 1.939 6.294 1.00 0.00 N ATOM 0 H LYS A 11 -1.222 0.948 1.477 1.00 0.00 H new ATOM 0 HA LYS A 11 0.146 3.363 0.998 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.737 1.901 3.183 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.004 1.758 3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.301 3.988 3.781 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.028 4.496 2.758 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.832 4.928 4.925 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.581 3.395 4.525 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.081 3.096 5.769 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.071 3.924 6.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.151 1.539 7.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.626 2.084 6.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.510 1.282 5.495 1.00 0.00 H new ATOM 186 N LYS A 12 1.910 0.624 0.767 1.00 0.00 N ATOM 187 CA LYS A 12 3.200 0.079 0.366 1.00 0.00 C ATOM 188 C LYS A 12 3.555 0.525 -1.048 1.00 0.00 C ATOM 189 O LYS A 12 4.718 0.783 -1.357 1.00 0.00 O ATOM 190 CB LYS A 12 3.174 -1.449 0.439 1.00 0.00 C ATOM 191 CG LYS A 12 3.575 -2.006 1.796 1.00 0.00 C ATOM 192 CD LYS A 12 2.761 -1.387 2.922 1.00 0.00 C ATOM 193 CE LYS A 12 3.408 -1.627 4.276 1.00 0.00 C ATOM 194 NZ LYS A 12 4.115 -0.417 4.777 1.00 0.00 N ATOM 0 H LYS A 12 1.176 -0.074 0.883 1.00 0.00 H new ATOM 0 HA LYS A 12 3.959 0.455 1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.170 -1.798 0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.844 -1.851 -0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.438 -3.087 1.800 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.635 -1.818 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.659 -0.315 2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.755 -1.808 2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.645 -1.925 4.995 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.114 -2.454 4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.542 -0.623 5.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.860 -0.147 4.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.437 0.366 4.875 1.00 0.00 H new ATOM 208 N TRP A 13 2.541 0.614 -1.903 1.00 0.00 N ATOM 209 CA TRP A 13 2.739 1.029 -3.286 1.00 0.00 C ATOM 210 C TRP A 13 2.858 2.546 -3.384 1.00 0.00 C ATOM 211 O TRP A 13 3.605 3.069 -4.212 1.00 0.00 O ATOM 212 CB TRP A 13 1.582 0.538 -4.158 1.00 0.00 C ATOM 213 CG TRP A 13 1.881 -0.744 -4.872 1.00 0.00 C ATOM 214 CD1 TRP A 13 2.137 -1.959 -4.304 1.00 0.00 C ATOM 215 CD2 TRP A 13 1.957 -0.939 -6.289 1.00 0.00 C ATOM 216 NE1 TRP A 13 2.368 -2.897 -5.281 1.00 0.00 N ATOM 217 CE2 TRP A 13 2.264 -2.295 -6.509 1.00 0.00 C ATOM 218 CE3 TRP A 13 1.796 -0.097 -7.394 1.00 0.00 C ATOM 219 CZ2 TRP A 13 2.410 -2.828 -7.786 1.00 0.00 C ATOM 220 CZ3 TRP A 13 1.942 -0.628 -8.662 1.00 0.00 C ATOM 221 CH2 TRP A 13 2.247 -1.982 -8.849 1.00 0.00 C ATOM 0 H TRP A 13 1.573 0.404 -1.661 1.00 0.00 H new ATOM 0 HA TRP A 13 3.668 0.585 -3.645 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.699 0.401 -3.534 1.00 0.00 H new ATOM 0 HB3 TRP A 13 1.338 1.306 -4.892 1.00 0.00 H new ATOM 0 HD1 TRP A 13 2.155 -2.154 -3.242 1.00 0.00 H new ATOM 0 HE1 TRP A 13 2.582 -3.881 -5.119 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.562 0.949 -7.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 2.644 -3.872 -7.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 1.819 0.012 -9.523 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.356 -2.366 -9.852 1.00 0.00 H new ATOM 232 N ASN A 14 2.115 3.248 -2.534 1.00 0.00 N ATOM 233 CA ASN A 14 2.137 4.707 -2.524 1.00 0.00 C ATOM 234 C ASN A 14 3.556 5.229 -2.321 1.00 0.00 C ATOM 235 O ASN A 14 4.002 6.132 -3.028 1.00 0.00 O ATOM 236 CB ASN A 14 1.222 5.243 -1.422 1.00 0.00 C ATOM 237 CG ASN A 14 -0.222 5.360 -1.873 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.706 4.545 -2.658 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.916 6.378 -1.376 1.00 0.00 N ATOM 0 H ASN A 14 1.491 2.831 -1.844 1.00 0.00 H new ATOM 0 HA ASN A 14 1.775 5.058 -3.491 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.277 4.584 -0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.580 6.221 -1.101 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.892 6.508 -1.643 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.473 7.029 -0.728 1.00 0.00 H new ATOM 246 N LYS A 15 4.260 4.653 -1.350 1.00 0.00 N ATOM 247 CA LYS A 15 5.629 5.058 -1.052 1.00 0.00 C ATOM 248 C LYS A 15 6.520 4.918 -2.284 1.00 0.00 C ATOM 249 O LYS A 15 7.425 5.724 -2.501 1.00 0.00 O ATOM 250 CB LYS A 15 6.192 4.219 0.096 1.00 0.00 C ATOM 251 CG LYS A 15 5.456 4.416 1.412 1.00 0.00 C ATOM 252 CD LYS A 15 6.311 5.159 2.426 1.00 0.00 C ATOM 253 CE LYS A 15 6.591 6.586 1.984 1.00 0.00 C ATOM 254 NZ LYS A 15 7.959 6.734 1.413 1.00 0.00 N ATOM 0 H LYS A 15 3.904 3.904 -0.756 1.00 0.00 H new ATOM 0 HA LYS A 15 5.614 6.106 -0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.149 3.165 -0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.243 4.470 0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.535 4.972 1.235 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.170 3.446 1.818 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.805 5.169 3.391 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.253 4.629 2.566 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.853 6.887 1.240 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.478 7.258 2.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.287 7.712 1.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.609 6.082 1.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.937 6.511 0.397 1.00 0.00 H new ATOM 268 N TRP A 16 6.258 3.892 -3.085 1.00 0.00 N ATOM 269 CA TRP A 16 7.038 3.650 -4.294 1.00 0.00 C ATOM 270 C TRP A 16 6.862 4.791 -5.290 1.00 0.00 C ATOM 271 O TRP A 16 7.810 5.191 -5.964 1.00 0.00 O ATOM 272 CB TRP A 16 6.624 2.325 -4.939 1.00 0.00 C ATOM 273 CG TRP A 16 7.176 1.124 -4.234 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.481 1.022 -2.907 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.490 -0.145 -4.818 1.00 0.00 C ATOM 276 NE1 TRP A 16 7.965 -0.234 -2.631 1.00 0.00 N ATOM 277 CE2 TRP A 16 7.980 -0.969 -3.787 1.00 0.00 C ATOM 278 CE3 TRP A 16 7.404 -0.666 -6.112 1.00 0.00 C ATOM 279 CZ2 TRP A 16 8.381 -2.283 -4.011 1.00 0.00 C ATOM 280 CZ3 TRP A 16 7.802 -1.971 -6.333 1.00 0.00 C ATOM 281 CH2 TRP A 16 8.286 -2.767 -5.288 1.00 0.00 C ATOM 0 H TRP A 16 5.513 3.215 -2.920 1.00 0.00 H new ATOM 0 HA TRP A 16 8.090 3.595 -4.013 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.536 2.261 -4.954 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.958 2.314 -5.976 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.360 1.812 -2.181 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.265 -0.565 -1.714 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.033 -0.060 -6.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.754 -2.899 -3.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.739 -2.384 -7.329 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.590 -3.783 -5.493 1.00 0.00 H new ATOM 292 N ALA A 17 5.642 5.312 -5.376 1.00 0.00 N ATOM 293 CA ALA A 17 5.344 6.410 -6.288 1.00 0.00 C ATOM 294 C ALA A 17 6.094 7.673 -5.883 1.00 0.00 C ATOM 295 O ALA A 17 6.474 8.481 -6.731 1.00 0.00 O ATOM 296 CB ALA A 17 3.846 6.671 -6.328 1.00 0.00 C ATOM 0 H ALA A 17 4.845 4.992 -4.826 1.00 0.00 H new ATOM 0 HA ALA A 17 5.677 6.124 -7.286 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.638 7.493 -7.013 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.329 5.774 -6.670 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.496 6.933 -5.330 1.00 0.00 H new ATOM 302 N LEU A 18 6.313 7.832 -4.583 1.00 0.00 N ATOM 303 CA LEU A 18 7.029 8.994 -4.066 1.00 0.00 C ATOM 304 C LEU A 18 8.510 8.881 -4.393 1.00 0.00 C ATOM 305 O LEU A 18 9.138 9.843 -4.834 1.00 0.00 O ATOM 306 CB LEU A 18 6.840 9.125 -2.550 1.00 0.00 C ATOM 307 CG LEU A 18 5.545 8.531 -1.993 1.00 0.00 C ATOM 308 CD1 LEU A 18 5.443 8.783 -0.497 1.00 0.00 C ATOM 309 CD2 LEU A 18 4.336 9.108 -2.716 1.00 0.00 C ATOM 0 H LEU A 18 6.006 7.173 -3.868 1.00 0.00 H new ATOM 0 HA LEU A 18 6.620 9.885 -4.542 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.683 8.644 -2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.877 10.182 -2.287 1.00 0.00 H new ATOM 0 HG LEU A 18 5.562 7.454 -2.160 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.516 8.354 -0.118 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.290 8.320 0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.450 9.856 -0.308 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.425 8.673 -2.305 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.314 10.190 -2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.402 8.875 -3.779 1.00 0.00 H new ATOM 321 N SER A 19 9.060 7.691 -4.177 1.00 0.00 N ATOM 322 CA SER A 19 10.468 7.437 -4.453 1.00 0.00 C ATOM 323 C SER A 19 10.735 7.443 -5.955 1.00 0.00 C ATOM 324 O SER A 19 11.838 7.765 -6.398 1.00 0.00 O ATOM 325 CB SER A 19 10.893 6.096 -3.849 1.00 0.00 C ATOM 326 OG SER A 19 11.833 6.281 -2.804 1.00 0.00 O ATOM 0 H SER A 19 8.551 6.887 -3.811 1.00 0.00 H new ATOM 0 HA SER A 19 11.055 8.234 -3.996 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.017 5.573 -3.466 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.327 5.465 -4.625 1.00 0.00 H new ATOM 0 HG SER A 19 12.087 5.410 -2.434 1.00 0.00 H new ATOM 332 N ARG A 20 9.718 7.087 -6.736 1.00 0.00 N ATOM 333 CA ARG A 20 9.845 7.055 -8.188 1.00 0.00 C ATOM 334 C ARG A 20 10.160 8.443 -8.736 1.00 0.00 C ATOM 335 O ARG A 20 9.412 9.395 -8.517 1.00 0.00 O ATOM 336 CB ARG A 20 8.558 6.519 -8.821 1.00 0.00 C ATOM 337 CG ARG A 20 8.688 5.105 -9.360 1.00 0.00 C ATOM 338 CD ARG A 20 7.372 4.350 -9.269 1.00 0.00 C ATOM 339 NE ARG A 20 6.654 4.344 -10.541 1.00 0.00 N ATOM 340 CZ ARG A 20 6.965 3.552 -11.565 1.00 0.00 C ATOM 341 NH1 ARG A 20 7.980 2.702 -11.470 1.00 0.00 N ATOM 342 NH2 ARG A 20 6.260 3.610 -12.685 1.00 0.00 N ATOM 0 H ARG A 20 8.798 6.817 -6.387 1.00 0.00 H new ATOM 0 HA ARG A 20 10.670 6.390 -8.443 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.760 6.544 -8.079 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.259 7.182 -9.633 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.018 5.139 -10.398 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.455 4.570 -8.800 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.564 3.324 -8.957 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.746 4.805 -8.502 1.00 0.00 H new ATOM 0 HE ARG A 20 5.868 4.984 -10.651 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.526 2.653 -10.610 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.214 2.097 -12.257 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.479 4.261 -12.763 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.498 3.003 -13.470 1.00 0.00 H new