USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=2 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= -0.327 X(o=-0.33,f=-0.1) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 -10.416 -5.203 3.648 1.00 0.00 N ATOM 38 CA LEU A 3 -10.220 -3.772 3.433 1.00 0.00 C ATOM 39 C LEU A 3 -9.025 -3.256 4.228 1.00 0.00 C ATOM 40 O LEU A 3 -8.257 -2.425 3.745 1.00 0.00 O ATOM 41 CB LEU A 3 -11.481 -3.000 3.827 1.00 0.00 C ATOM 42 CG LEU A 3 -11.798 -1.786 2.951 1.00 0.00 C ATOM 43 CD1 LEU A 3 -13.046 -1.077 3.453 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.616 -0.830 2.918 1.00 0.00 C ATOM 0 HA LEU A 3 -10.020 -3.615 2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.330 -3.682 3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.377 -2.666 4.859 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.987 -2.134 1.935 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.256 -0.216 2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.892 -1.764 3.424 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.886 -0.741 4.478 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.859 0.027 2.290 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.396 -0.489 3.929 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.745 -1.343 2.510 1.00 0.00 H new ATOM 56 N ASP A 4 -8.874 -3.755 5.451 1.00 0.00 N ATOM 57 CA ASP A 4 -7.771 -3.344 6.313 1.00 0.00 C ATOM 58 C ASP A 4 -6.429 -3.640 5.652 1.00 0.00 C ATOM 59 O ASP A 4 -5.500 -2.834 5.721 1.00 0.00 O ATOM 60 CB ASP A 4 -7.857 -4.060 7.662 1.00 0.00 C ATOM 61 CG ASP A 4 -9.116 -3.700 8.428 1.00 0.00 C ATOM 62 OD1 ASP A 4 -9.668 -2.608 8.181 1.00 0.00 O ATOM 63 OD2 ASP A 4 -9.548 -4.511 9.274 1.00 0.00 O ATOM 0 H ASP A 4 -9.501 -4.444 5.867 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.848 -2.269 6.475 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.829 -5.138 7.501 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.984 -3.804 8.262 1.00 0.00 H new ATOM 68 N VAL A 5 -6.336 -4.800 5.011 1.00 0.00 N ATOM 69 CA VAL A 5 -5.108 -5.202 4.335 1.00 0.00 C ATOM 70 C VAL A 5 -4.961 -4.480 3.000 1.00 0.00 C ATOM 71 O VAL A 5 -3.880 -3.998 2.661 1.00 0.00 O ATOM 72 CB VAL A 5 -5.072 -6.722 4.093 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.718 -7.147 3.545 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.397 -7.470 5.376 1.00 0.00 C ATOM 0 H VAL A 5 -7.095 -5.478 4.945 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.279 -4.929 4.988 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.829 -6.972 3.350 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.714 -8.225 3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.531 -6.636 2.601 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.938 -6.886 4.260 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.368 -8.543 5.189 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.664 -7.215 6.141 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.393 -7.189 5.719 1.00 0.00 H new ATOM 84 N ALA A 6 -6.056 -4.406 2.249 1.00 0.00 N ATOM 85 CA ALA A 6 -6.047 -3.737 0.955 1.00 0.00 C ATOM 86 C ALA A 6 -5.613 -2.284 1.101 1.00 0.00 C ATOM 87 O ALA A 6 -4.986 -1.718 0.205 1.00 0.00 O ATOM 88 CB ALA A 6 -7.422 -3.818 0.309 1.00 0.00 C ATOM 0 H ALA A 6 -6.958 -4.801 2.515 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.328 -4.244 0.312 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.400 -3.314 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.696 -4.863 0.167 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.156 -3.335 0.954 1.00 0.00 H new ATOM 94 N SER A 7 -5.944 -1.686 2.242 1.00 0.00 N ATOM 95 CA SER A 7 -5.582 -0.301 2.511 1.00 0.00 C ATOM 96 C SER A 7 -4.124 -0.203 2.943 1.00 0.00 C ATOM 97 O SER A 7 -3.411 0.721 2.552 1.00 0.00 O ATOM 98 CB SER A 7 -6.490 0.286 3.594 1.00 0.00 C ATOM 99 OG SER A 7 -6.783 1.647 3.332 1.00 0.00 O ATOM 0 H SER A 7 -6.462 -2.140 2.994 1.00 0.00 H new ATOM 0 HA SER A 7 -5.713 0.272 1.593 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.417 -0.285 3.645 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.006 0.196 4.567 1.00 0.00 H new ATOM 0 HG SER A 7 -7.366 1.998 4.037 1.00 0.00 H new ATOM 105 N GLU A 8 -3.684 -1.168 3.744 1.00 0.00 N ATOM 106 CA GLU A 8 -2.305 -1.193 4.218 1.00 0.00 C ATOM 107 C GLU A 8 -1.346 -1.364 3.047 1.00 0.00 C ATOM 108 O GLU A 8 -0.292 -0.731 2.996 1.00 0.00 O ATOM 109 CB GLU A 8 -2.109 -2.325 5.229 1.00 0.00 C ATOM 110 CG GLU A 8 -0.685 -2.435 5.750 1.00 0.00 C ATOM 111 CD GLU A 8 -0.608 -3.153 7.082 1.00 0.00 C ATOM 112 OE1 GLU A 8 -1.412 -2.829 7.981 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.259 -4.041 7.228 1.00 0.00 O ATOM 0 H GLU A 8 -4.260 -1.941 4.078 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.091 -0.244 4.710 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.784 -2.170 6.071 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.391 -3.270 4.764 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.074 -2.965 5.019 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.262 -1.436 5.854 1.00 0.00 H new ATOM 120 N PHE A 9 -1.725 -2.218 2.101 1.00 0.00 N ATOM 121 CA PHE A 9 -0.904 -2.467 0.924 1.00 0.00 C ATOM 122 C PHE A 9 -0.710 -1.182 0.128 1.00 0.00 C ATOM 123 O PHE A 9 0.328 -0.979 -0.502 1.00 0.00 O ATOM 124 CB PHE A 9 -1.549 -3.538 0.041 1.00 0.00 C ATOM 125 CG PHE A 9 -1.167 -4.940 0.421 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.214 -5.351 1.743 1.00 0.00 C ATOM 127 CD2 PHE A 9 -0.760 -5.847 -0.545 1.00 0.00 C ATOM 128 CE1 PHE A 9 -0.863 -6.639 2.096 1.00 0.00 C ATOM 129 CE2 PHE A 9 -0.408 -7.138 -0.198 1.00 0.00 C ATOM 130 CZ PHE A 9 -0.459 -7.534 1.124 1.00 0.00 C ATOM 0 H PHE A 9 -2.596 -2.749 2.128 1.00 0.00 H new ATOM 0 HA PHE A 9 0.071 -2.824 1.255 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.633 -3.438 0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.265 -3.361 -0.996 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.529 -4.656 2.507 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.717 -5.542 -1.580 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.904 -6.946 3.131 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.094 -7.836 -0.960 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.184 -8.542 1.398 1.00 0.00 H new ATOM 140 N ARG A 10 -1.715 -0.310 0.168 1.00 0.00 N ATOM 141 CA ARG A 10 -1.649 0.961 -0.543 1.00 0.00 C ATOM 142 C ARG A 10 -0.530 1.826 0.022 1.00 0.00 C ATOM 143 O ARG A 10 0.158 2.533 -0.715 1.00 0.00 O ATOM 144 CB ARG A 10 -2.987 1.697 -0.442 1.00 0.00 C ATOM 145 CG ARG A 10 -3.846 1.572 -1.689 1.00 0.00 C ATOM 146 CD ARG A 10 -5.226 2.171 -1.478 1.00 0.00 C ATOM 147 NE ARG A 10 -5.884 2.494 -2.741 1.00 0.00 N ATOM 148 CZ ARG A 10 -5.564 3.543 -3.496 1.00 0.00 C ATOM 149 NH1 ARG A 10 -4.597 4.370 -3.121 1.00 0.00 N ATOM 150 NH2 ARG A 10 -6.214 3.764 -4.631 1.00 0.00 N ATOM 0 H ARG A 10 -2.582 -0.461 0.684 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.439 0.760 -1.594 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.542 1.309 0.412 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.798 2.752 -0.246 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.354 2.074 -2.522 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.942 0.521 -1.962 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.843 1.469 -0.917 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.140 3.074 -0.873 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.632 1.880 -3.064 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.094 4.204 -2.250 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.357 5.172 -3.704 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.958 3.131 -4.924 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.970 4.567 -5.210 1.00 0.00 H new ATOM 164 N LYS A 11 -0.348 1.758 1.337 1.00 0.00 N ATOM 165 CA LYS A 11 0.692 2.525 2.008 1.00 0.00 C ATOM 166 C LYS A 11 2.074 2.091 1.526 1.00 0.00 C ATOM 167 O LYS A 11 3.024 2.874 1.543 1.00 0.00 O ATOM 168 CB LYS A 11 0.583 2.349 3.525 1.00 0.00 C ATOM 169 CG LYS A 11 0.417 3.660 4.278 1.00 0.00 C ATOM 170 CD LYS A 11 -1.049 4.036 4.424 1.00 0.00 C ATOM 171 CE LYS A 11 -1.726 3.227 5.519 1.00 0.00 C ATOM 172 NZ LYS A 11 -1.864 4.005 6.780 1.00 0.00 N ATOM 0 H LYS A 11 -0.910 1.177 1.959 1.00 0.00 H new ATOM 0 HA LYS A 11 0.556 3.579 1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.265 1.702 3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.476 1.841 3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.872 3.574 5.265 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.947 4.453 3.751 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.132 5.099 4.651 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.564 3.871 3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.712 2.909 5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.149 2.323 5.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.330 3.418 7.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.922 4.287 7.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.436 4.855 6.603 1.00 0.00 H new ATOM 186 N LYS A 12 2.175 0.837 1.094 1.00 0.00 N ATOM 187 CA LYS A 12 3.435 0.294 0.603 1.00 0.00 C ATOM 188 C LYS A 12 3.742 0.818 -0.795 1.00 0.00 C ATOM 189 O LYS A 12 4.897 1.080 -1.133 1.00 0.00 O ATOM 190 CB LYS A 12 3.378 -1.236 0.583 1.00 0.00 C ATOM 191 CG LYS A 12 3.676 -1.879 1.929 1.00 0.00 C ATOM 192 CD LYS A 12 2.800 -1.307 3.032 1.00 0.00 C ATOM 193 CE LYS A 12 3.494 -0.168 3.761 1.00 0.00 C ATOM 194 NZ LYS A 12 3.196 -0.180 5.220 1.00 0.00 N ATOM 0 H LYS A 12 1.397 0.178 1.075 1.00 0.00 H new ATOM 0 HA LYS A 12 4.230 0.615 1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.388 -1.549 0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.092 -1.607 -0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.519 -2.955 1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.725 -1.726 2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.863 -0.950 2.605 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.547 -2.094 3.742 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.571 -0.243 3.610 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.177 0.783 3.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.688 0.612 5.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.171 -0.083 5.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.521 -1.077 5.633 1.00 0.00 H new ATOM 208 N TRP A 13 2.698 0.969 -1.605 1.00 0.00 N ATOM 209 CA TRP A 13 2.852 1.460 -2.970 1.00 0.00 C ATOM 210 C TRP A 13 2.947 2.982 -2.993 1.00 0.00 C ATOM 211 O TRP A 13 3.605 3.559 -3.859 1.00 0.00 O ATOM 212 CB TRP A 13 1.676 0.999 -3.833 1.00 0.00 C ATOM 213 CG TRP A 13 1.712 -0.465 -4.153 1.00 0.00 C ATOM 214 CD1 TRP A 13 1.825 -1.495 -3.264 1.00 0.00 C ATOM 215 CD2 TRP A 13 1.634 -1.061 -5.452 1.00 0.00 C ATOM 216 NE1 TRP A 13 1.823 -2.695 -3.932 1.00 0.00 N ATOM 217 CE2 TRP A 13 1.707 -2.456 -5.276 1.00 0.00 C ATOM 218 CE3 TRP A 13 1.509 -0.551 -6.749 1.00 0.00 C ATOM 219 CZ2 TRP A 13 1.659 -3.345 -6.347 1.00 0.00 C ATOM 220 CZ3 TRP A 13 1.462 -1.435 -7.810 1.00 0.00 C ATOM 221 CH2 TRP A 13 1.536 -2.819 -7.604 1.00 0.00 C ATOM 0 H TRP A 13 1.736 0.758 -1.339 1.00 0.00 H new ATOM 0 HA TRP A 13 3.777 1.050 -3.376 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.744 1.228 -3.316 1.00 0.00 H new ATOM 0 HB3 TRP A 13 1.673 1.567 -4.763 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.904 -1.383 -2.193 1.00 0.00 H new ATOM 0 HE1 TRP A 13 1.896 -3.615 -3.498 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.450 0.514 -6.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.717 -4.412 -6.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 1.367 -1.053 -8.815 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.495 -3.484 -8.454 1.00 0.00 H new ATOM 232 N ASN A 14 2.284 3.627 -2.039 1.00 0.00 N ATOM 233 CA ASN A 14 2.292 5.085 -1.949 1.00 0.00 C ATOM 234 C ASN A 14 3.718 5.629 -1.974 1.00 0.00 C ATOM 235 O ASN A 14 4.096 6.366 -2.885 1.00 0.00 O ATOM 236 CB ASN A 14 1.578 5.543 -0.676 1.00 0.00 C ATOM 237 CG ASN A 14 0.138 5.940 -0.932 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.143 6.790 -1.777 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.785 5.326 -0.199 1.00 0.00 N ATOM 0 H ASN A 14 1.733 3.164 -1.316 1.00 0.00 H new ATOM 0 HA ASN A 14 1.761 5.478 -2.816 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.605 4.741 0.061 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.114 6.389 -0.246 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.771 5.553 -0.326 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.507 4.627 0.490 1.00 0.00 H new ATOM 246 N LYS A 15 4.506 5.259 -0.968 1.00 0.00 N ATOM 247 CA LYS A 15 5.891 5.709 -0.877 1.00 0.00 C ATOM 248 C LYS A 15 6.676 5.305 -2.121 1.00 0.00 C ATOM 249 O LYS A 15 7.553 6.038 -2.579 1.00 0.00 O ATOM 250 CB LYS A 15 6.557 5.127 0.372 1.00 0.00 C ATOM 251 CG LYS A 15 5.808 5.433 1.659 1.00 0.00 C ATOM 252 CD LYS A 15 5.779 6.926 1.945 1.00 0.00 C ATOM 253 CE LYS A 15 5.354 7.210 3.376 1.00 0.00 C ATOM 254 NZ LYS A 15 5.424 8.663 3.698 1.00 0.00 N ATOM 0 H LYS A 15 4.209 4.650 -0.206 1.00 0.00 H new ATOM 0 HA LYS A 15 5.890 6.797 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.641 4.046 0.259 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.571 5.519 0.449 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.788 5.056 1.586 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.282 4.911 2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.767 7.351 1.766 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.091 7.416 1.256 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.336 6.853 3.530 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.994 6.655 4.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.126 8.815 4.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.401 8.999 3.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.794 9.191 3.061 1.00 0.00 H new ATOM 268 N TRP A 16 6.351 4.137 -2.664 1.00 0.00 N ATOM 269 CA TRP A 16 7.023 3.637 -3.857 1.00 0.00 C ATOM 270 C TRP A 16 6.747 4.544 -5.051 1.00 0.00 C ATOM 271 O TRP A 16 7.635 4.810 -5.860 1.00 0.00 O ATOM 272 CB TRP A 16 6.564 2.210 -4.165 1.00 0.00 C ATOM 273 CG TRP A 16 7.109 1.191 -3.213 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.505 1.403 -1.923 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.320 -0.202 -3.475 1.00 0.00 C ATOM 276 NE1 TRP A 16 7.949 0.227 -1.367 1.00 0.00 N ATOM 277 CE2 TRP A 16 7.845 -0.772 -2.300 1.00 0.00 C ATOM 278 CE3 TRP A 16 7.115 -1.021 -4.588 1.00 0.00 C ATOM 279 CZ2 TRP A 16 8.167 -2.124 -2.208 1.00 0.00 C ATOM 280 CZ3 TRP A 16 7.434 -2.362 -4.496 1.00 0.00 C ATOM 281 CH2 TRP A 16 7.955 -2.902 -3.313 1.00 0.00 C ATOM 0 H TRP A 16 5.627 3.519 -2.297 1.00 0.00 H new ATOM 0 HA TRP A 16 8.096 3.631 -3.668 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.475 2.173 -4.140 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.869 1.949 -5.178 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.474 2.355 -1.414 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.299 0.116 -0.415 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.714 -0.613 -5.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.569 -2.543 -1.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.279 -3.005 -5.350 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.194 -3.954 -3.273 1.00 0.00 H new ATOM 292 N ALA A 17 5.508 5.017 -5.153 1.00 0.00 N ATOM 293 CA ALA A 17 5.116 5.897 -6.247 1.00 0.00 C ATOM 294 C ALA A 17 5.891 7.207 -6.194 1.00 0.00 C ATOM 295 O ALA A 17 6.202 7.798 -7.227 1.00 0.00 O ATOM 296 CB ALA A 17 3.619 6.163 -6.199 1.00 0.00 C ATOM 0 H ALA A 17 4.760 4.806 -4.492 1.00 0.00 H new ATOM 0 HA ALA A 17 5.354 5.400 -7.188 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.340 6.822 -7.022 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.079 5.221 -6.289 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.364 6.638 -5.252 1.00 0.00 H new ATOM 302 N LEU A 18 6.207 7.650 -4.983 1.00 0.00 N ATOM 303 CA LEU A 18 6.958 8.887 -4.797 1.00 0.00 C ATOM 304 C LEU A 18 8.400 8.695 -5.243 1.00 0.00 C ATOM 305 O LEU A 18 8.961 9.527 -5.955 1.00 0.00 O ATOM 306 CB LEU A 18 6.922 9.333 -3.330 1.00 0.00 C ATOM 307 CG LEU A 18 5.691 8.892 -2.537 1.00 0.00 C ATOM 308 CD1 LEU A 18 5.700 9.514 -1.150 1.00 0.00 C ATOM 309 CD2 LEU A 18 4.416 9.260 -3.280 1.00 0.00 C ATOM 0 H LEU A 18 5.956 7.173 -4.117 1.00 0.00 H new ATOM 0 HA LEU A 18 6.493 9.663 -5.405 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.811 8.949 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.983 10.421 -3.298 1.00 0.00 H new ATOM 0 HG LEU A 18 5.723 7.808 -2.428 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.817 9.189 -0.600 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.596 9.199 -0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.693 10.600 -1.238 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.551 8.938 -2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.376 10.340 -3.422 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.406 8.766 -4.252 1.00 0.00 H new ATOM 321 N SER A 19 8.990 7.583 -4.819 1.00 0.00 N ATOM 322 CA SER A 19 10.368 7.267 -5.175 1.00 0.00 C ATOM 323 C SER A 19 10.491 6.996 -6.672 1.00 0.00 C ATOM 324 O SER A 19 11.543 7.224 -7.268 1.00 0.00 O ATOM 325 CB SER A 19 10.855 6.052 -4.382 1.00 0.00 C ATOM 326 OG SER A 19 11.578 6.451 -3.230 1.00 0.00 O ATOM 0 H SER A 19 8.536 6.886 -4.229 1.00 0.00 H new ATOM 0 HA SER A 19 10.990 8.127 -4.926 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.002 5.441 -4.086 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.488 5.430 -5.015 1.00 0.00 H new ATOM 0 HG SER A 19 11.877 5.657 -2.740 1.00 0.00 H new ATOM 332 N ARG A 20 9.409 6.508 -7.274 1.00 0.00 N ATOM 333 CA ARG A 20 9.399 6.209 -8.701 1.00 0.00 C ATOM 334 C ARG A 20 9.721 7.454 -9.521 1.00 0.00 C ATOM 335 O ARG A 20 9.205 8.540 -9.253 1.00 0.00 O ATOM 336 CB ARG A 20 8.037 5.646 -9.115 1.00 0.00 C ATOM 337 CG ARG A 20 8.055 4.150 -9.387 1.00 0.00 C ATOM 338 CD ARG A 20 7.424 3.367 -8.246 1.00 0.00 C ATOM 339 NE ARG A 20 7.036 2.019 -8.656 1.00 0.00 N ATOM 340 CZ ARG A 20 7.888 1.001 -8.756 1.00 0.00 C ATOM 341 NH1 ARG A 20 9.174 1.172 -8.477 1.00 0.00 N ATOM 342 NH2 ARG A 20 7.451 -0.193 -9.136 1.00 0.00 N ATOM 0 H ARG A 20 8.530 6.312 -6.795 1.00 0.00 H new ATOM 0 HA ARG A 20 10.168 5.461 -8.896 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.312 5.855 -8.328 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.695 6.166 -10.010 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.519 3.941 -10.313 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.083 3.818 -9.532 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.128 3.305 -7.416 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.547 3.901 -7.881 1.00 0.00 H new ATOM 0 HE ARG A 20 6.055 1.848 -8.878 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.515 2.088 -8.184 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.822 0.388 -8.556 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.463 -0.330 -9.351 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.103 -0.974 -9.213 1.00 0.00 H new