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= -0.543 X(o=-0.54,f=-0.046) 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 -10.354 -5.662 4.437 1.00 0.00 N ATOM 38 CA LEU A 3 -10.461 -4.244 4.114 1.00 0.00 C ATOM 39 C LEU A 3 -9.241 -3.482 4.620 1.00 0.00 C ATOM 40 O LEU A 3 -8.612 -2.731 3.875 1.00 0.00 O ATOM 41 CB LEU A 3 -11.734 -3.653 4.721 1.00 0.00 C ATOM 42 CG LEU A 3 -13.039 -4.143 4.090 1.00 0.00 C ATOM 43 CD1 LEU A 3 -13.085 -3.784 2.613 1.00 0.00 C ATOM 44 CD2 LEU A 3 -13.192 -5.644 4.281 1.00 0.00 C ATOM 0 HA LEU A 3 -10.508 -4.146 3.029 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.753 -3.886 5.786 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.691 -2.567 4.633 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.871 -3.647 4.589 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.020 -4.140 2.181 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.022 -2.702 2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.246 -4.252 2.098 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.125 -5.975 3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.355 -6.158 3.808 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.205 -5.876 5.346 1.00 0.00 H new ATOM 56 N ASP A 4 -8.912 -3.682 5.893 1.00 0.00 N ATOM 57 CA ASP A 4 -7.765 -3.016 6.499 1.00 0.00 C ATOM 58 C ASP A 4 -6.484 -3.352 5.742 1.00 0.00 C ATOM 59 O ASP A 4 -5.581 -2.523 5.629 1.00 0.00 O ATOM 60 CB ASP A 4 -7.628 -3.425 7.967 1.00 0.00 C ATOM 61 CG ASP A 4 -8.415 -2.520 8.894 1.00 0.00 C ATOM 62 OD1 ASP A 4 -9.600 -2.256 8.602 1.00 0.00 O ATOM 63 OD2 ASP A 4 -7.845 -2.075 9.913 1.00 0.00 O ATOM 0 H ASP A 4 -9.423 -4.299 6.524 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.928 -1.940 6.445 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.971 -4.452 8.089 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.576 -3.405 8.251 1.00 0.00 H new ATOM 68 N VAL A 5 -6.416 -4.574 5.224 1.00 0.00 N ATOM 69 CA VAL A 5 -5.250 -5.022 4.474 1.00 0.00 C ATOM 70 C VAL A 5 -5.187 -4.344 3.110 1.00 0.00 C ATOM 71 O VAL A 5 -4.121 -3.916 2.668 1.00 0.00 O ATOM 72 CB VAL A 5 -5.259 -6.549 4.281 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.969 -7.017 3.625 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.474 -7.250 5.613 1.00 0.00 C ATOM 0 H VAL A 5 -7.155 -5.271 5.310 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.370 -4.746 5.055 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.086 -6.808 3.620 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.997 -8.099 3.498 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.863 -6.540 2.651 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.122 -6.747 4.255 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.478 -8.329 5.460 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.669 -6.984 6.298 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.429 -6.940 6.037 1.00 0.00 H new ATOM 84 N ALA A 6 -6.337 -4.244 2.451 1.00 0.00 N ATOM 85 CA ALA A 6 -6.410 -3.610 1.140 1.00 0.00 C ATOM 86 C ALA A 6 -5.899 -2.176 1.207 1.00 0.00 C ATOM 87 O ALA A 6 -5.285 -1.679 0.263 1.00 0.00 O ATOM 88 CB ALA A 6 -7.838 -3.643 0.615 1.00 0.00 C ATOM 0 H ALA A 6 -7.229 -4.593 2.802 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.774 -4.167 0.452 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.877 -3.166 -0.364 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.170 -4.678 0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.492 -3.109 1.305 1.00 0.00 H new ATOM 94 N SER A 7 -6.153 -1.520 2.334 1.00 0.00 N ATOM 95 CA SER A 7 -5.714 -0.144 2.532 1.00 0.00 C ATOM 96 C SER A 7 -4.214 -0.097 2.800 1.00 0.00 C ATOM 97 O SER A 7 -3.523 0.824 2.361 1.00 0.00 O ATOM 98 CB SER A 7 -6.473 0.496 3.695 1.00 0.00 C ATOM 99 OG SER A 7 -6.135 1.865 3.834 1.00 0.00 O ATOM 0 H SER A 7 -6.660 -1.919 3.124 1.00 0.00 H new ATOM 0 HA SER A 7 -5.926 0.418 1.622 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.546 0.398 3.530 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.243 -0.034 4.619 1.00 0.00 H new ATOM 0 HG SER A 7 -6.635 2.251 4.583 1.00 0.00 H new ATOM 105 N GLU A 8 -3.713 -1.099 3.515 1.00 0.00 N ATOM 106 CA GLU A 8 -2.293 -1.174 3.832 1.00 0.00 C ATOM 107 C GLU A 8 -1.473 -1.365 2.562 1.00 0.00 C ATOM 108 O GLU A 8 -0.388 -0.801 2.419 1.00 0.00 O ATOM 109 CB GLU A 8 -2.024 -2.323 4.807 1.00 0.00 C ATOM 110 CG GLU A 8 -0.557 -2.473 5.180 1.00 0.00 C ATOM 111 CD GLU A 8 -0.269 -2.039 6.603 1.00 0.00 C ATOM 112 OE1 GLU A 8 -1.112 -2.304 7.487 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.798 -1.434 6.835 1.00 0.00 O ATOM 0 H GLU A 8 -4.270 -1.869 3.885 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.997 -0.237 4.303 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.607 -2.163 5.714 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.375 -3.255 4.363 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.259 -3.514 5.054 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.050 -1.882 4.494 1.00 0.00 H new ATOM 120 N PHE A 9 -2.005 -2.159 1.638 1.00 0.00 N ATOM 121 CA PHE A 9 -1.327 -2.420 0.374 1.00 0.00 C ATOM 122 C PHE A 9 -1.175 -1.133 -0.429 1.00 0.00 C ATOM 123 O PHE A 9 -0.212 -0.964 -1.176 1.00 0.00 O ATOM 124 CB PHE A 9 -2.104 -3.457 -0.441 1.00 0.00 C ATOM 125 CG PHE A 9 -1.714 -4.874 -0.133 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.779 -5.358 1.164 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.284 -5.723 -1.141 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.422 -6.662 1.450 1.00 0.00 C ATOM 129 CE2 PHE A 9 -0.924 -7.028 -0.859 1.00 0.00 C ATOM 130 CZ PHE A 9 -0.993 -7.498 0.437 1.00 0.00 C ATOM 0 H PHE A 9 -2.903 -2.632 1.741 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.334 -2.813 0.593 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.170 -3.332 -0.251 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.945 -3.267 -1.502 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.112 -4.709 1.960 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.230 -5.361 -2.157 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.478 -7.027 2.465 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.589 -7.679 -1.653 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.712 -8.517 0.659 1.00 0.00 H new ATOM 140 N ARG A 10 -2.130 -0.223 -0.263 1.00 0.00 N ATOM 141 CA ARG A 10 -2.099 1.053 -0.966 1.00 0.00 C ATOM 142 C ARG A 10 -0.931 1.903 -0.479 1.00 0.00 C ATOM 143 O ARG A 10 -0.338 2.661 -1.247 1.00 0.00 O ATOM 144 CB ARG A 10 -3.416 1.805 -0.763 1.00 0.00 C ATOM 145 CG ARG A 10 -4.469 1.481 -1.811 1.00 0.00 C ATOM 146 CD ARG A 10 -5.841 1.296 -1.185 1.00 0.00 C ATOM 147 NE ARG A 10 -6.917 1.625 -2.117 1.00 0.00 N ATOM 148 CZ ARG A 10 -8.178 1.224 -1.967 1.00 0.00 C ATOM 149 NH1 ARG A 10 -8.525 0.480 -0.923 1.00 0.00 N ATOM 150 NH2 ARG A 10 -9.094 1.568 -2.861 1.00 0.00 N ATOM 0 H ARG A 10 -2.934 -0.346 0.352 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.967 0.856 -2.030 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.812 1.567 0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.219 2.877 -0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.509 2.284 -2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.186 0.573 -2.344 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.952 0.264 -0.853 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.923 1.926 -0.299 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.689 2.196 -2.931 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.824 0.213 -0.231 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.492 0.175 -0.813 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.833 2.140 -3.664 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.060 1.261 -2.746 1.00 0.00 H new ATOM 164 N LYS A 11 -0.604 1.767 0.802 1.00 0.00 N ATOM 165 CA LYS A 11 0.497 2.516 1.393 1.00 0.00 C ATOM 166 C LYS A 11 1.826 2.086 0.785 1.00 0.00 C ATOM 167 O LYS A 11 2.750 2.889 0.653 1.00 0.00 O ATOM 168 CB LYS A 11 0.523 2.312 2.910 1.00 0.00 C ATOM 169 CG LYS A 11 0.773 3.593 3.692 1.00 0.00 C ATOM 170 CD LYS A 11 1.846 3.403 4.753 1.00 0.00 C ATOM 171 CE LYS A 11 1.240 3.239 6.137 1.00 0.00 C ATOM 172 NZ LYS A 11 2.283 3.196 7.199 1.00 0.00 N ATOM 0 H LYS A 11 -1.087 1.145 1.450 1.00 0.00 H new ATOM 0 HA LYS A 11 0.345 3.574 1.181 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.427 1.882 3.227 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.299 1.588 3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.075 4.385 3.007 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.154 3.917 4.165 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.446 2.526 4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.519 4.261 4.749 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.556 4.064 6.334 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.651 2.322 6.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.828 3.083 8.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.921 2.393 7.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.829 4.081 7.186 1.00 0.00 H new ATOM 186 N LYS A 12 1.914 0.814 0.412 1.00 0.00 N ATOM 187 CA LYS A 12 3.127 0.272 -0.188 1.00 0.00 C ATOM 188 C LYS A 12 3.348 0.855 -1.580 1.00 0.00 C ATOM 189 O LYS A 12 4.479 1.133 -1.977 1.00 0.00 O ATOM 190 CB LYS A 12 3.043 -1.254 -0.266 1.00 0.00 C ATOM 191 CG LYS A 12 3.634 -1.959 0.943 1.00 0.00 C ATOM 192 CD LYS A 12 4.206 -3.318 0.571 1.00 0.00 C ATOM 193 CE LYS A 12 4.335 -4.219 1.788 1.00 0.00 C ATOM 194 NZ LYS A 12 5.304 -5.326 1.559 1.00 0.00 N ATOM 0 H LYS A 12 1.157 0.138 0.515 1.00 0.00 H new ATOM 0 HA LYS A 12 3.973 0.549 0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.998 -1.547 -0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.562 -1.593 -1.163 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.418 -1.340 1.379 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.865 -2.083 1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.563 -3.794 -0.169 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.184 -3.188 0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.656 -3.627 2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.359 -4.636 2.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.363 -5.918 2.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.985 -5.906 0.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.242 -4.929 1.348 1.00 0.00 H new ATOM 208 N TRP A 13 2.257 1.037 -2.317 1.00 0.00 N ATOM 209 CA TRP A 13 2.328 1.587 -3.665 1.00 0.00 C ATOM 210 C TRP A 13 2.695 3.068 -3.627 1.00 0.00 C ATOM 211 O TRP A 13 3.412 3.562 -4.497 1.00 0.00 O ATOM 212 CB TRP A 13 0.992 1.400 -4.386 1.00 0.00 C ATOM 213 CG TRP A 13 0.799 0.018 -4.931 1.00 0.00 C ATOM 214 CD1 TRP A 13 1.740 -0.765 -5.534 1.00 0.00 C ATOM 215 CD2 TRP A 13 -0.413 -0.745 -4.925 1.00 0.00 C ATOM 216 NE1 TRP A 13 1.189 -1.968 -5.902 1.00 0.00 N ATOM 217 CE2 TRP A 13 -0.133 -1.980 -5.539 1.00 0.00 C ATOM 218 CE3 TRP A 13 -1.709 -0.504 -4.458 1.00 0.00 C ATOM 219 CZ2 TRP A 13 -1.099 -2.969 -5.698 1.00 0.00 C ATOM 220 CZ3 TRP A 13 -2.668 -1.487 -4.616 1.00 0.00 C ATOM 221 CH2 TRP A 13 -2.359 -2.706 -5.232 1.00 0.00 C ATOM 0 H TRP A 13 1.313 0.811 -2.003 1.00 0.00 H new ATOM 0 HA TRP A 13 3.105 1.051 -4.210 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.180 1.627 -3.695 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.925 2.118 -5.204 1.00 0.00 H new ATOM 0 HD1 TRP A 13 2.769 -0.480 -5.698 1.00 0.00 H new ATOM 0 HE1 TRP A 13 1.683 -2.728 -6.369 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -1.956 0.434 -3.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.863 -3.910 -6.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.672 -1.312 -4.259 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.130 -3.454 -5.342 1.00 0.00 H new ATOM 232 N ASN A 14 2.197 3.769 -2.614 1.00 0.00 N ATOM 233 CA ASN A 14 2.471 5.193 -2.462 1.00 0.00 C ATOM 234 C ASN A 14 3.966 5.445 -2.302 1.00 0.00 C ATOM 235 O ASN A 14 4.503 6.412 -2.841 1.00 0.00 O ATOM 236 CB ASN A 14 1.715 5.753 -1.255 1.00 0.00 C ATOM 237 CG ASN A 14 0.274 6.089 -1.581 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.003 6.988 -2.375 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.656 5.366 -0.966 1.00 0.00 N ATOM 0 H ASN A 14 1.602 3.374 -1.886 1.00 0.00 H new ATOM 0 HA ASN A 14 2.130 5.702 -3.364 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.741 5.025 -0.444 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.222 6.649 -0.896 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.644 5.547 -1.145 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.382 4.630 -0.315 1.00 0.00 H new ATOM 246 N LYS A 15 4.632 4.570 -1.558 1.00 0.00 N ATOM 247 CA LYS A 15 6.066 4.698 -1.326 1.00 0.00 C ATOM 248 C LYS A 15 6.842 4.539 -2.629 1.00 0.00 C ATOM 249 O LYS A 15 7.878 5.173 -2.826 1.00 0.00 O ATOM 250 CB LYS A 15 6.536 3.659 -0.305 1.00 0.00 C ATOM 251 CG LYS A 15 7.480 4.221 0.744 1.00 0.00 C ATOM 252 CD LYS A 15 8.187 3.114 1.508 1.00 0.00 C ATOM 253 CE LYS A 15 9.308 3.663 2.376 1.00 0.00 C ATOM 254 NZ LYS A 15 8.852 3.927 3.769 1.00 0.00 N ATOM 0 H LYS A 15 4.202 3.764 -1.105 1.00 0.00 H new ATOM 0 HA LYS A 15 6.258 5.695 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.666 3.232 0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.034 2.844 -0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.219 4.862 0.264 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.921 4.846 1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.467 2.585 2.133 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.593 2.387 0.805 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.135 2.953 2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.688 4.585 1.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.645 4.300 4.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.080 4.623 3.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.513 3.042 4.197 1.00 0.00 H new ATOM 268 N TRP A 16 6.331 3.696 -3.518 1.00 0.00 N ATOM 269 CA TRP A 16 6.978 3.465 -4.803 1.00 0.00 C ATOM 270 C TRP A 16 6.861 4.701 -5.685 1.00 0.00 C ATOM 271 O TRP A 16 7.759 5.005 -6.470 1.00 0.00 O ATOM 272 CB TRP A 16 6.358 2.256 -5.506 1.00 0.00 C ATOM 273 CG TRP A 16 6.977 0.951 -5.102 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.487 0.631 -3.877 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.149 -0.208 -5.925 1.00 0.00 C ATOM 276 NE1 TRP A 16 7.968 -0.656 -3.889 1.00 0.00 N ATOM 277 CE2 TRP A 16 7.771 -1.192 -5.134 1.00 0.00 C ATOM 278 CE3 TRP A 16 6.838 -0.508 -7.254 1.00 0.00 C ATOM 279 CZ2 TRP A 16 8.087 -2.455 -5.630 1.00 0.00 C ATOM 280 CZ3 TRP A 16 7.152 -1.762 -7.745 1.00 0.00 C ATOM 281 CH2 TRP A 16 7.771 -2.722 -6.934 1.00 0.00 C ATOM 0 H TRP A 16 5.474 3.163 -3.373 1.00 0.00 H new ATOM 0 HA TRP A 16 8.034 3.260 -4.624 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.290 2.226 -5.288 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.460 2.380 -6.584 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.509 1.292 -3.024 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.401 -1.134 -3.099 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.361 0.226 -7.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.564 -3.197 -5.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.916 -2.005 -8.770 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.003 -3.693 -7.347 1.00 0.00 H new ATOM 292 N ALA A 17 5.748 5.414 -5.545 1.00 0.00 N ATOM 293 CA ALA A 17 5.516 6.623 -6.321 1.00 0.00 C ATOM 294 C ALA A 17 6.329 7.783 -5.762 1.00 0.00 C ATOM 295 O ALA A 17 6.847 8.610 -6.511 1.00 0.00 O ATOM 296 CB ALA A 17 4.034 6.968 -6.335 1.00 0.00 C ATOM 0 H ALA A 17 4.994 5.174 -4.901 1.00 0.00 H new ATOM 0 HA ALA A 17 5.839 6.442 -7.346 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.877 7.875 -6.919 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.473 6.147 -6.782 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.688 7.130 -5.314 1.00 0.00 H new ATOM 302 N LEU A 18 6.444 7.832 -4.438 1.00 0.00 N ATOM 303 CA LEU A 18 7.205 8.885 -3.779 1.00 0.00 C ATOM 304 C LEU A 18 8.702 8.599 -3.862 1.00 0.00 C ATOM 305 O LEU A 18 9.524 9.511 -3.767 1.00 0.00 O ATOM 306 CB LEU A 18 6.759 9.038 -2.317 1.00 0.00 C ATOM 307 CG LEU A 18 7.376 8.051 -1.320 1.00 0.00 C ATOM 308 CD1 LEU A 18 8.784 8.480 -0.936 1.00 0.00 C ATOM 309 CD2 LEU A 18 6.501 7.940 -0.080 1.00 0.00 C ATOM 0 H LEU A 18 6.020 7.156 -3.803 1.00 0.00 H new ATOM 0 HA LEU A 18 7.010 9.825 -4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.996 10.050 -1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.675 8.935 -2.276 1.00 0.00 H new ATOM 0 HG LEU A 18 7.436 7.073 -1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.202 7.765 -0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.410 8.515 -1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.751 9.468 -0.477 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.950 7.236 0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.415 8.918 0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.510 7.586 -0.364 1.00 0.00 H new ATOM 321 N SER A 19 9.052 7.326 -4.045 1.00 0.00 N ATOM 322 CA SER A 19 10.449 6.925 -4.144 1.00 0.00 C ATOM 323 C SER A 19 10.924 6.966 -5.594 1.00 0.00 C ATOM 324 O SER A 19 12.109 7.157 -5.863 1.00 0.00 O ATOM 325 CB SER A 19 10.639 5.518 -3.574 1.00 0.00 C ATOM 326 OG SER A 19 12.014 5.203 -3.443 1.00 0.00 O ATOM 0 H SER A 19 8.386 6.558 -4.127 1.00 0.00 H new ATOM 0 HA SER A 19 11.046 7.629 -3.563 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.152 5.447 -2.601 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.156 4.790 -4.226 1.00 0.00 H new ATOM 0 HG SER A 19 12.109 4.300 -3.075 1.00 0.00 H new ATOM 332 N ARG A 20 9.991 6.787 -6.527 1.00 0.00 N ATOM 333 CA ARG A 20 10.319 6.804 -7.947 1.00 0.00 C ATOM 334 C ARG A 20 10.287 8.227 -8.495 1.00 0.00 C ATOM 335 O ARG A 20 9.242 8.715 -8.928 1.00 0.00 O ATOM 336 CB ARG A 20 9.343 5.922 -8.728 1.00 0.00 C ATOM 337 CG ARG A 20 9.815 5.589 -10.134 1.00 0.00 C ATOM 338 CD ARG A 20 9.274 4.248 -10.600 1.00 0.00 C ATOM 339 NE ARG A 20 9.602 3.170 -9.669 1.00 0.00 N ATOM 340 CZ ARG A 20 10.789 2.572 -9.616 1.00 0.00 C ATOM 341 NH1 ARG A 20 11.764 2.941 -10.438 1.00 0.00 N ATOM 342 NH2 ARG A 20 11.003 1.601 -8.739 1.00 0.00 N ATOM 0 H ARG A 20 9.004 6.629 -6.324 1.00 0.00 H new ATOM 0 HA ARG A 20 11.328 6.410 -8.066 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.184 4.995 -8.178 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.378 6.426 -8.787 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.493 6.371 -10.822 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.905 5.571 -10.159 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.192 4.313 -10.712 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.683 4.014 -11.583 1.00 0.00 H new ATOM 0 HE ARG A 20 8.878 2.858 -9.022 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.605 3.687 -11.115 1.00 0.00 H new ATOM 0 HH12 ARG A 20 12.672 2.478 -10.392 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.258 1.313 -8.105 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.913 1.142 -8.698 1.00 0.00 H new