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 -170:sc= -0.142 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= -0.0914 K(o=-0.091,f=-1.9!) 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 -9.777 -5.149 4.796 1.00 0.00 N ATOM 38 CA LEU A 3 -9.628 -3.700 4.729 1.00 0.00 C ATOM 39 C LEU A 3 -8.217 -3.282 5.126 1.00 0.00 C ATOM 40 O LEU A 3 -7.573 -2.494 4.431 1.00 0.00 O ATOM 41 CB LEU A 3 -10.651 -3.016 5.638 1.00 0.00 C ATOM 42 CG LEU A 3 -11.130 -1.645 5.158 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.413 -1.248 5.871 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.049 -0.597 5.378 1.00 0.00 C ATOM 0 HA LEU A 3 -9.805 -3.389 3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.517 -3.670 5.742 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.215 -2.904 6.631 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.337 -1.707 4.090 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.739 -0.270 5.517 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.188 -1.986 5.663 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.233 -1.203 6.945 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.406 0.373 5.031 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.811 -0.537 6.440 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.154 -0.875 4.821 1.00 0.00 H new ATOM 56 N ASP A 4 -7.738 -3.815 6.246 1.00 0.00 N ATOM 57 CA ASP A 4 -6.401 -3.499 6.733 1.00 0.00 C ATOM 58 C ASP A 4 -5.347 -3.856 5.691 1.00 0.00 C ATOM 59 O ASP A 4 -4.321 -3.188 5.574 1.00 0.00 O ATOM 60 CB ASP A 4 -6.119 -4.246 8.037 1.00 0.00 C ATOM 61 CG ASP A 4 -6.854 -3.643 9.219 1.00 0.00 C ATOM 62 OD1 ASP A 4 -6.708 -2.424 9.449 1.00 0.00 O ATOM 63 OD2 ASP A 4 -7.574 -4.390 9.913 1.00 0.00 O ATOM 0 H ASP A 4 -8.257 -4.468 6.833 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.354 -2.426 6.921 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.411 -5.290 7.925 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.047 -4.234 8.235 1.00 0.00 H new ATOM 68 N VAL A 5 -5.612 -4.915 4.931 1.00 0.00 N ATOM 69 CA VAL A 5 -4.691 -5.362 3.894 1.00 0.00 C ATOM 70 C VAL A 5 -4.828 -4.503 2.642 1.00 0.00 C ATOM 71 O VAL A 5 -3.833 -4.039 2.084 1.00 0.00 O ATOM 72 CB VAL A 5 -4.932 -6.837 3.526 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.881 -7.324 2.537 1.00 0.00 C ATOM 74 CG2 VAL A 5 -4.937 -7.703 4.777 1.00 0.00 C ATOM 0 H VAL A 5 -6.458 -5.479 5.015 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.682 -5.261 4.294 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.909 -6.917 3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.070 -8.369 2.290 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.929 -6.722 1.629 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.891 -7.230 2.983 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.109 -8.743 4.499 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.975 -7.617 5.283 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.730 -7.371 5.446 1.00 0.00 H new ATOM 84 N ALA A 6 -6.066 -4.292 2.209 1.00 0.00 N ATOM 85 CA ALA A 6 -6.331 -3.482 1.027 1.00 0.00 C ATOM 86 C ALA A 6 -5.879 -2.044 1.249 1.00 0.00 C ATOM 87 O ALA A 6 -5.451 -1.364 0.316 1.00 0.00 O ATOM 88 CB ALA A 6 -7.810 -3.527 0.674 1.00 0.00 C ATOM 0 H ALA A 6 -6.900 -4.670 2.658 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.763 -3.894 0.193 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.992 -2.917 -0.211 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.105 -4.557 0.472 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.395 -3.139 1.508 1.00 0.00 H new ATOM 94 N SER A 7 -5.971 -1.590 2.495 1.00 0.00 N ATOM 95 CA SER A 7 -5.567 -0.235 2.846 1.00 0.00 C ATOM 96 C SER A 7 -4.059 -0.166 3.056 1.00 0.00 C ATOM 97 O SER A 7 -3.414 0.815 2.683 1.00 0.00 O ATOM 98 CB SER A 7 -6.294 0.228 4.110 1.00 0.00 C ATOM 99 OG SER A 7 -7.591 0.711 3.805 1.00 0.00 O ATOM 0 H SER A 7 -6.322 -2.142 3.278 1.00 0.00 H new ATOM 0 HA SER A 7 -5.837 0.427 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.368 -0.600 4.815 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.716 1.012 4.599 1.00 0.00 H new ATOM 0 HG SER A 7 -7.973 1.144 4.597 1.00 0.00 H new ATOM 105 N GLU A 8 -3.502 -1.217 3.648 1.00 0.00 N ATOM 106 CA GLU A 8 -2.067 -1.277 3.898 1.00 0.00 C ATOM 107 C GLU A 8 -1.304 -1.395 2.585 1.00 0.00 C ATOM 108 O GLU A 8 -0.251 -0.782 2.408 1.00 0.00 O ATOM 109 CB GLU A 8 -1.734 -2.462 4.807 1.00 0.00 C ATOM 110 CG GLU A 8 -0.247 -2.619 5.082 1.00 0.00 C ATOM 111 CD GLU A 8 0.040 -3.615 6.188 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.765 -4.556 6.363 1.00 0.00 O ATOM 113 OE2 GLU A 8 1.068 -3.457 6.879 1.00 0.00 O ATOM 0 H GLU A 8 -4.021 -2.037 3.963 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.765 -0.356 4.397 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.259 -2.341 5.754 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.109 -3.377 4.349 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.255 -2.940 4.170 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.173 -1.650 5.353 1.00 0.00 H new ATOM 120 N PHE A 9 -1.848 -2.183 1.663 1.00 0.00 N ATOM 121 CA PHE A 9 -1.226 -2.379 0.362 1.00 0.00 C ATOM 122 C PHE A 9 -1.270 -1.092 -0.454 1.00 0.00 C ATOM 123 O PHE A 9 -0.411 -0.856 -1.305 1.00 0.00 O ATOM 124 CB PHE A 9 -1.929 -3.505 -0.400 1.00 0.00 C ATOM 125 CG PHE A 9 -1.303 -4.854 -0.189 1.00 0.00 C ATOM 126 CD1 PHE A 9 -0.975 -5.290 1.085 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.043 -5.688 -1.266 1.00 0.00 C ATOM 128 CE1 PHE A 9 -0.398 -6.530 1.281 1.00 0.00 C ATOM 129 CE2 PHE A 9 -0.466 -6.929 -1.076 1.00 0.00 C ATOM 130 CZ PHE A 9 -0.143 -7.351 0.199 1.00 0.00 C ATOM 0 H PHE A 9 -2.720 -2.696 1.795 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.184 -2.656 0.520 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.973 -3.546 -0.090 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.921 -3.272 -1.465 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.173 -4.653 1.934 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.294 -5.364 -2.265 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.146 -6.857 2.279 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.268 -7.568 -1.923 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.308 -8.321 0.350 1.00 0.00 H new ATOM 140 N ARG A 10 -2.272 -0.261 -0.187 1.00 0.00 N ATOM 141 CA ARG A 10 -2.423 1.004 -0.895 1.00 0.00 C ATOM 142 C ARG A 10 -1.379 2.010 -0.425 1.00 0.00 C ATOM 143 O ARG A 10 -0.853 2.791 -1.218 1.00 0.00 O ATOM 144 CB ARG A 10 -3.828 1.570 -0.681 1.00 0.00 C ATOM 145 CG ARG A 10 -4.094 2.849 -1.457 1.00 0.00 C ATOM 146 CD ARG A 10 -5.110 3.730 -0.747 1.00 0.00 C ATOM 147 NE ARG A 10 -6.465 3.194 -0.848 1.00 0.00 N ATOM 148 CZ ARG A 10 -7.544 3.811 -0.371 1.00 0.00 C ATOM 149 NH1 ARG A 10 -7.430 4.983 0.241 1.00 0.00 N ATOM 150 NH2 ARG A 10 -8.739 3.254 -0.505 1.00 0.00 N ATOM 0 H ARG A 10 -2.991 -0.441 0.514 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.275 0.819 -1.959 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.562 0.819 -0.973 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.975 1.763 0.382 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.161 3.398 -1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.459 2.602 -2.454 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.835 3.826 0.304 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.084 4.732 -1.176 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.592 2.294 -1.311 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.512 5.415 0.348 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.260 5.451 0.605 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.832 2.353 -0.973 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.566 3.727 -0.140 1.00 0.00 H new ATOM 164 N LYS A 11 -1.078 1.979 0.869 1.00 0.00 N ATOM 165 CA LYS A 11 -0.090 2.885 1.443 1.00 0.00 C ATOM 166 C LYS A 11 1.312 2.515 0.973 1.00 0.00 C ATOM 167 O LYS A 11 2.173 3.381 0.816 1.00 0.00 O ATOM 168 CB LYS A 11 -0.158 2.848 2.970 1.00 0.00 C ATOM 169 CG LYS A 11 -1.126 3.861 3.561 1.00 0.00 C ATOM 170 CD LYS A 11 -1.438 3.551 5.016 1.00 0.00 C ATOM 171 CE LYS A 11 -0.308 3.990 5.934 1.00 0.00 C ATOM 172 NZ LYS A 11 -0.819 4.552 7.214 1.00 0.00 N ATOM 0 H LYS A 11 -1.503 1.338 1.539 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.315 3.897 1.105 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.453 1.848 3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.838 3.031 3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.699 4.861 3.485 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.050 3.864 2.982 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.360 4.054 5.307 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.608 2.481 5.133 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.340 3.139 6.144 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.302 4.738 5.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.018 4.839 7.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.417 5.379 7.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.380 3.831 7.711 1.00 0.00 H new ATOM 186 N LYS A 12 1.531 1.224 0.745 1.00 0.00 N ATOM 187 CA LYS A 12 2.826 0.739 0.286 1.00 0.00 C ATOM 188 C LYS A 12 3.065 1.133 -1.167 1.00 0.00 C ATOM 189 O LYS A 12 4.203 1.345 -1.586 1.00 0.00 O ATOM 190 CB LYS A 12 2.908 -0.782 0.435 1.00 0.00 C ATOM 191 CG LYS A 12 2.851 -1.256 1.878 1.00 0.00 C ATOM 192 CD LYS A 12 4.145 -0.951 2.615 1.00 0.00 C ATOM 193 CE LYS A 12 5.182 -2.040 2.393 1.00 0.00 C ATOM 194 NZ LYS A 12 5.223 -3.007 3.525 1.00 0.00 N ATOM 0 H LYS A 12 0.828 0.496 0.871 1.00 0.00 H new ATOM 0 HA LYS A 12 3.599 1.198 0.902 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.089 -1.238 -0.121 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.835 -1.134 -0.018 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.018 -0.773 2.388 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.661 -2.329 1.903 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.542 0.006 2.275 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.943 -0.851 3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.957 -2.572 1.469 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.165 -1.585 2.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.943 -3.734 3.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.463 -2.504 4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.293 -3.460 3.628 1.00 0.00 H new ATOM 208 N TRP A 13 1.981 1.233 -1.933 1.00 0.00 N ATOM 209 CA TRP A 13 2.071 1.605 -3.339 1.00 0.00 C ATOM 210 C TRP A 13 2.397 3.088 -3.488 1.00 0.00 C ATOM 211 O TRP A 13 3.123 3.486 -4.398 1.00 0.00 O ATOM 212 CB TRP A 13 0.759 1.283 -4.057 1.00 0.00 C ATOM 213 CG TRP A 13 0.957 0.656 -5.403 1.00 0.00 C ATOM 214 CD1 TRP A 13 0.338 1.004 -6.569 1.00 0.00 C ATOM 215 CD2 TRP A 13 1.834 -0.430 -5.723 1.00 0.00 C ATOM 216 NE1 TRP A 13 0.776 0.200 -7.593 1.00 0.00 N ATOM 217 CE2 TRP A 13 1.695 -0.687 -7.100 1.00 0.00 C ATOM 218 CE3 TRP A 13 2.726 -1.209 -4.978 1.00 0.00 C ATOM 219 CZ2 TRP A 13 2.413 -1.690 -7.747 1.00 0.00 C ATOM 220 CZ3 TRP A 13 3.437 -2.204 -5.622 1.00 0.00 C ATOM 221 CH2 TRP A 13 3.278 -2.437 -6.994 1.00 0.00 C ATOM 0 H TRP A 13 1.032 1.061 -1.602 1.00 0.00 H new ATOM 0 HA TRP A 13 2.876 1.027 -3.793 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.168 0.611 -3.435 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.182 2.200 -4.173 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -0.390 1.796 -6.671 1.00 0.00 H new ATOM 0 HE1 TRP A 13 0.467 0.255 -8.563 1.00 0.00 H new ATOM 0 HE3 TRP A 13 2.856 -1.036 -3.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 2.292 -1.872 -8.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 4.128 -2.813 -5.057 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.849 -3.222 -7.467 1.00 0.00 H new ATOM 232 N ASN A 14 1.857 3.901 -2.585 1.00 0.00 N ATOM 233 CA ASN A 14 2.092 5.339 -2.615 1.00 0.00 C ATOM 234 C ASN A 14 3.570 5.652 -2.413 1.00 0.00 C ATOM 235 O ASN A 14 4.105 6.585 -3.014 1.00 0.00 O ATOM 236 CB ASN A 14 1.258 6.036 -1.538 1.00 0.00 C ATOM 237 CG ASN A 14 -0.187 6.226 -1.958 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.505 6.220 -3.147 1.00 0.00 O ATOM 239 ND2 ASN A 14 -1.069 6.394 -0.980 1.00 0.00 N ATOM 0 H ASN A 14 1.254 3.588 -1.824 1.00 0.00 H new ATOM 0 HA ASN A 14 1.791 5.711 -3.594 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.292 5.450 -0.620 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.699 7.007 -1.313 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.056 6.525 -1.201 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.759 6.392 -0.008 1.00 0.00 H new ATOM 246 N LYS A 15 4.226 4.867 -1.566 1.00 0.00 N ATOM 247 CA LYS A 15 5.644 5.061 -1.287 1.00 0.00 C ATOM 248 C LYS A 15 6.487 4.742 -2.517 1.00 0.00 C ATOM 249 O LYS A 15 7.533 5.351 -2.739 1.00 0.00 O ATOM 250 CB LYS A 15 6.082 4.182 -0.113 1.00 0.00 C ATOM 251 CG LYS A 15 5.698 4.745 1.245 1.00 0.00 C ATOM 252 CD LYS A 15 6.531 4.131 2.358 1.00 0.00 C ATOM 253 CE LYS A 15 6.892 5.162 3.417 1.00 0.00 C ATOM 254 NZ LYS A 15 5.998 5.076 4.605 1.00 0.00 N ATOM 0 H LYS A 15 3.799 4.091 -1.061 1.00 0.00 H new ATOM 0 HA LYS A 15 5.796 6.108 -1.023 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.638 3.193 -0.225 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.164 4.053 -0.151 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.832 5.827 1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.641 4.555 1.433 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.978 3.313 2.819 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.442 3.704 1.939 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.926 5.014 3.729 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.829 6.162 2.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.277 5.795 5.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.014 5.242 4.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.077 4.131 5.031 1.00 0.00 H new ATOM 268 N TRP A 16 6.021 3.790 -3.316 1.00 0.00 N ATOM 269 CA TRP A 16 6.733 3.398 -4.525 1.00 0.00 C ATOM 270 C TRP A 16 6.710 4.527 -5.548 1.00 0.00 C ATOM 271 O TRP A 16 7.659 4.709 -6.310 1.00 0.00 O ATOM 272 CB TRP A 16 6.111 2.136 -5.125 1.00 0.00 C ATOM 273 CG TRP A 16 6.627 0.870 -4.510 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.011 0.687 -3.212 1.00 0.00 C ATOM 275 CD2 TRP A 16 6.818 -0.387 -5.166 1.00 0.00 C ATOM 276 NE1 TRP A 16 7.428 -0.608 -3.022 1.00 0.00 N ATOM 277 CE2 TRP A 16 7.318 -1.287 -4.207 1.00 0.00 C ATOM 278 CE3 TRP A 16 6.613 -0.840 -6.473 1.00 0.00 C ATOM 279 CZ2 TRP A 16 7.617 -2.613 -4.514 1.00 0.00 C ATOM 280 CZ3 TRP A 16 6.909 -2.156 -6.775 1.00 0.00 C ATOM 281 CH2 TRP A 16 7.406 -3.029 -5.800 1.00 0.00 C ATOM 0 H TRP A 16 5.156 3.277 -3.149 1.00 0.00 H new ATOM 0 HA TRP A 16 7.769 3.188 -4.259 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.029 2.178 -5.000 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.307 2.117 -6.197 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.990 1.449 -2.447 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.765 -1.000 -2.143 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.231 -0.174 -7.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.001 -3.288 -3.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.754 -2.517 -7.781 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.627 -4.051 -6.068 1.00 0.00 H new ATOM 292 N ALA A 17 5.620 5.288 -5.555 1.00 0.00 N ATOM 293 CA ALA A 17 5.476 6.404 -6.479 1.00 0.00 C ATOM 294 C ALA A 17 6.276 7.608 -6.000 1.00 0.00 C ATOM 295 O ALA A 17 6.785 8.389 -6.803 1.00 0.00 O ATOM 296 CB ALA A 17 4.010 6.770 -6.646 1.00 0.00 C ATOM 0 H ALA A 17 4.825 5.151 -4.931 1.00 0.00 H new ATOM 0 HA ALA A 17 5.869 6.098 -7.449 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.920 7.606 -7.340 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.463 5.913 -7.038 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.594 7.054 -5.680 1.00 0.00 H new ATOM 302 N LEU A 18 6.390 7.749 -4.684 1.00 0.00 N ATOM 303 CA LEU A 18 7.139 8.854 -4.100 1.00 0.00 C ATOM 304 C LEU A 18 8.622 8.503 -3.989 1.00 0.00 C ATOM 305 O LEU A 18 9.457 9.373 -3.735 1.00 0.00 O ATOM 306 CB LEU A 18 6.564 9.226 -2.725 1.00 0.00 C ATOM 307 CG LEU A 18 7.033 8.365 -1.547 1.00 0.00 C ATOM 308 CD1 LEU A 18 8.410 8.805 -1.073 1.00 0.00 C ATOM 309 CD2 LEU A 18 6.030 8.441 -0.407 1.00 0.00 C ATOM 0 H LEU A 18 5.974 7.113 -4.003 1.00 0.00 H new ATOM 0 HA LEU A 18 7.044 9.718 -4.757 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.820 10.265 -2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.477 9.170 -2.780 1.00 0.00 H new ATOM 0 HG LEU A 18 7.103 7.330 -1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.724 8.181 -0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.125 8.704 -1.889 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.369 9.846 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.375 7.825 0.423 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.933 9.475 -0.076 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.061 8.078 -0.750 1.00 0.00 H new ATOM 321 N SER A 19 8.946 7.225 -4.181 1.00 0.00 N ATOM 322 CA SER A 19 10.326 6.766 -4.104 1.00 0.00 C ATOM 323 C SER A 19 10.900 6.514 -5.495 1.00 0.00 C ATOM 324 O SER A 19 12.112 6.593 -5.699 1.00 0.00 O ATOM 325 CB SER A 19 10.414 5.490 -3.265 1.00 0.00 C ATOM 326 OG SER A 19 11.743 4.998 -3.222 1.00 0.00 O ATOM 0 H SER A 19 8.269 6.491 -4.391 1.00 0.00 H new ATOM 0 HA SER A 19 10.915 7.550 -3.627 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.065 5.692 -2.252 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.755 4.730 -3.684 1.00 0.00 H new ATOM 0 HG SER A 19 11.773 4.183 -2.679 1.00 0.00 H new ATOM 332 N ARG A 20 10.026 6.207 -6.453 1.00 0.00 N ATOM 333 CA ARG A 20 10.460 5.945 -7.821 1.00 0.00 C ATOM 334 C ARG A 20 11.121 7.179 -8.427 1.00 0.00 C ATOM 335 O ARG A 20 10.707 8.309 -8.171 1.00 0.00 O ATOM 336 CB ARG A 20 9.272 5.512 -8.683 1.00 0.00 C ATOM 337 CG ARG A 20 8.217 6.591 -8.851 1.00 0.00 C ATOM 338 CD ARG A 20 7.235 6.245 -9.959 1.00 0.00 C ATOM 339 NE ARG A 20 6.099 7.162 -9.991 1.00 0.00 N ATOM 340 CZ ARG A 20 6.162 8.405 -10.463 1.00 0.00 C ATOM 341 NH1 ARG A 20 7.304 8.882 -10.944 1.00 0.00 N ATOM 342 NH2 ARG A 20 5.081 9.173 -10.455 1.00 0.00 N ATOM 0 H ARG A 20 9.019 6.134 -6.307 1.00 0.00 H new ATOM 0 HA ARG A 20 11.192 5.138 -7.795 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.636 5.216 -9.667 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.811 4.631 -8.235 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.677 6.722 -7.913 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.700 7.542 -9.076 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.749 6.271 -10.920 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.874 5.226 -9.818 1.00 0.00 H new ATOM 0 HE ARG A 20 5.204 6.830 -9.630 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.138 8.295 -10.953 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.347 9.835 -11.305 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.201 8.811 -10.087 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.129 10.125 -10.817 1.00 0.00 H new