USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 hydrogens (2 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -164:sc= -0.0028 (180deg=-0.0849) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -2.88! C(o=-2.9!,f=-4.4!) USER MOD Single : A 10 ASN : amide:sc= -0.17 X(o=-0.17,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0257 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.0153 F(o=-1.1,f=-0.015) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0205) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.945 0.618 -2.597 1.00 0.00 N ATOM 2 CA LYS A 1 16.600 0.111 -1.242 1.00 0.00 C ATOM 3 C LYS A 1 15.281 -0.656 -1.258 1.00 0.00 C ATOM 4 O LYS A 1 14.735 -0.949 -2.322 1.00 0.00 O ATOM 5 CB LYS A 1 16.505 1.302 -0.287 1.00 0.00 C ATOM 6 CG LYS A 1 17.689 1.417 0.660 1.00 0.00 C ATOM 7 CD LYS A 1 17.347 0.892 2.045 1.00 0.00 C ATOM 8 CE LYS A 1 18.578 0.353 2.757 1.00 0.00 C ATOM 9 NZ LYS A 1 19.016 -0.955 2.197 1.00 0.00 N ATOM 0 H1 LYS A 1 17.846 1.135 -2.555 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.035 -0.183 -3.255 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.195 1.257 -2.930 1.00 0.00 H new ATOM 0 HA LYS A 1 17.376 -0.578 -0.910 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.426 2.220 -0.870 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.589 1.216 0.298 1.00 0.00 H new ATOM 0 HG2 LYS A 1 18.534 0.859 0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 1 18.000 2.459 0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.903 1.691 2.639 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.599 0.103 1.962 1.00 0.00 H new ATOM 0 HE2 LYS A 1 19.391 1.074 2.673 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.362 0.239 3.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 19.670 -1.416 2.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 18.186 -1.565 2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 19.498 -0.800 1.289 1.00 0.00 H new ATOM 25 N TRP A 2 14.774 -0.976 -0.071 1.00 0.00 N ATOM 26 CA TRP A 2 13.519 -1.708 0.052 1.00 0.00 C ATOM 27 C TRP A 2 12.325 -0.770 -0.091 1.00 0.00 C ATOM 28 O TRP A 2 11.184 -1.162 0.147 1.00 0.00 O ATOM 29 CB TRP A 2 13.453 -2.432 1.399 1.00 0.00 C ATOM 30 CG TRP A 2 13.636 -1.522 2.577 1.00 0.00 C ATOM 31 CD1 TRP A 2 14.805 -1.249 3.227 1.00 0.00 C ATOM 32 CD2 TRP A 2 12.618 -0.768 3.248 1.00 0.00 C ATOM 33 NE1 TRP A 2 14.577 -0.372 4.260 1.00 0.00 N ATOM 34 CE2 TRP A 2 13.243 -0.062 4.293 1.00 0.00 C ATOM 35 CE3 TRP A 2 11.240 -0.621 3.066 1.00 0.00 C ATOM 36 CZ2 TRP A 2 12.537 0.778 5.151 1.00 0.00 C ATOM 37 CZ3 TRP A 2 10.541 0.213 3.918 1.00 0.00 C ATOM 38 CH2 TRP A 2 11.189 0.903 4.949 1.00 0.00 C ATOM 0 H TRP A 2 15.213 -0.740 0.819 1.00 0.00 H new ATOM 0 HA TRP A 2 13.479 -2.444 -0.751 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.490 -2.935 1.485 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.221 -3.205 1.425 1.00 0.00 H new ATOM 0 HD1 TRP A 2 15.768 -1.662 2.967 1.00 0.00 H new ATOM 0 HE1 TRP A 2 15.286 -0.011 4.898 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.731 -1.150 2.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.035 1.311 5.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.476 0.334 3.786 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.614 1.547 5.598 1.00 0.00 H new ATOM 49 N ALA A 3 12.596 0.472 -0.480 1.00 0.00 N ATOM 50 CA ALA A 3 11.544 1.469 -0.649 1.00 0.00 C ATOM 51 C ALA A 3 10.654 1.156 -1.851 1.00 0.00 C ATOM 52 O ALA A 3 9.856 1.994 -2.273 1.00 0.00 O ATOM 53 CB ALA A 3 12.155 2.855 -0.793 1.00 0.00 C ATOM 0 H ALA A 3 13.536 0.812 -0.684 1.00 0.00 H new ATOM 0 HA ALA A 3 10.916 1.442 0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.361 3.591 -0.919 1.00 0.00 H new ATOM 0 HB2 ALA A 3 12.732 3.093 0.100 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.810 2.875 -1.664 1.00 0.00 H new ATOM 59 N SER A 4 10.789 -0.049 -2.398 1.00 0.00 N ATOM 60 CA SER A 4 9.989 -0.458 -3.548 1.00 0.00 C ATOM 61 C SER A 4 8.873 -1.409 -3.130 1.00 0.00 C ATOM 62 O SER A 4 8.440 -2.255 -3.914 1.00 0.00 O ATOM 63 CB SER A 4 10.869 -1.127 -4.603 1.00 0.00 C ATOM 64 OG SER A 4 11.775 -0.200 -5.176 1.00 0.00 O ATOM 0 H SER A 4 11.443 -0.757 -2.064 1.00 0.00 H new ATOM 0 HA SER A 4 9.539 0.439 -3.975 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.423 -1.949 -4.150 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.242 -1.557 -5.384 1.00 0.00 H new ATOM 0 HG SER A 4 12.327 -0.654 -5.846 1.00 0.00 H new ATOM 70 N LEU A 5 8.406 -1.265 -1.894 1.00 0.00 N ATOM 71 CA LEU A 5 7.336 -2.111 -1.383 1.00 0.00 C ATOM 72 C LEU A 5 6.251 -1.273 -0.718 1.00 0.00 C ATOM 73 O LEU A 5 5.095 -1.687 -0.646 1.00 0.00 O ATOM 74 CB LEU A 5 7.888 -3.144 -0.393 1.00 0.00 C ATOM 75 CG LEU A 5 8.462 -2.572 0.907 1.00 0.00 C ATOM 76 CD1 LEU A 5 7.382 -2.473 1.973 1.00 0.00 C ATOM 77 CD2 LEU A 5 9.614 -3.432 1.402 1.00 0.00 C ATOM 0 H LEU A 5 8.751 -0.572 -1.230 1.00 0.00 H new ATOM 0 HA LEU A 5 6.894 -2.639 -2.228 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.090 -3.842 -0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.668 -3.719 -0.892 1.00 0.00 H new ATOM 0 HG LEU A 5 8.837 -1.569 0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.810 -2.065 2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.584 -1.819 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.977 -3.465 2.173 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.011 -3.012 2.326 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.258 -4.445 1.587 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.400 -3.456 0.648 1.00 0.00 H new ATOM 89 N TRP A 6 6.632 -0.097 -0.228 1.00 0.00 N ATOM 90 CA TRP A 6 5.687 0.794 0.437 1.00 0.00 C ATOM 91 C TRP A 6 4.759 1.467 -0.570 1.00 0.00 C ATOM 92 O TRP A 6 3.636 1.844 -0.233 1.00 0.00 O ATOM 93 CB TRP A 6 6.435 1.852 1.261 1.00 0.00 C ATOM 94 CG TRP A 6 6.800 3.087 0.487 1.00 0.00 C ATOM 95 CD1 TRP A 6 7.963 3.317 -0.189 1.00 0.00 C ATOM 96 CD2 TRP A 6 5.996 4.263 0.317 1.00 0.00 C ATOM 97 NE1 TRP A 6 7.932 4.562 -0.772 1.00 0.00 N ATOM 98 CE2 TRP A 6 6.735 5.162 -0.476 1.00 0.00 C ATOM 99 CE3 TRP A 6 4.723 4.641 0.755 1.00 0.00 C ATOM 100 CZ2 TRP A 6 6.244 6.414 -0.837 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.237 5.884 0.396 1.00 0.00 C ATOM 102 CH2 TRP A 6 4.995 6.758 -0.393 1.00 0.00 C ATOM 0 H TRP A 6 7.586 0.260 -0.279 1.00 0.00 H new ATOM 0 HA TRP A 6 5.076 0.191 1.109 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.816 2.139 2.111 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.345 1.407 1.664 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.787 2.623 -0.256 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.678 4.973 -1.333 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.130 3.974 1.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.827 7.089 -1.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.255 6.187 0.730 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.587 7.722 -0.657 1.00 0.00 H new ATOM 113 N ASN A 7 5.233 1.619 -1.805 1.00 0.00 N ATOM 114 CA ASN A 7 4.438 2.252 -2.854 1.00 0.00 C ATOM 115 C ASN A 7 3.092 1.555 -3.012 1.00 0.00 C ATOM 116 O ASN A 7 2.111 2.164 -3.439 1.00 0.00 O ATOM 117 CB ASN A 7 5.190 2.244 -4.187 1.00 0.00 C ATOM 118 CG ASN A 7 6.407 1.341 -4.169 1.00 0.00 C ATOM 119 OD1 ASN A 7 7.541 1.804 -4.296 1.00 0.00 O ATOM 120 ND2 ASN A 7 6.178 0.043 -4.010 1.00 0.00 N ATOM 0 H ASN A 7 6.160 1.314 -2.103 1.00 0.00 H new ATOM 0 HA ASN A 7 4.262 3.286 -2.558 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.514 1.920 -4.978 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.501 3.260 -4.430 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.958 -0.614 -3.989 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.222 -0.297 -3.908 1.00 0.00 H new ATOM 127 N TRP A 8 3.055 0.277 -2.658 1.00 0.00 N ATOM 128 CA TRP A 8 1.832 -0.512 -2.750 1.00 0.00 C ATOM 129 C TRP A 8 1.377 -0.962 -1.364 1.00 0.00 C ATOM 130 O TRP A 8 0.188 -1.188 -1.135 1.00 0.00 O ATOM 131 CB TRP A 8 2.047 -1.717 -3.673 1.00 0.00 C ATOM 132 CG TRP A 8 2.316 -2.997 -2.945 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.532 -3.492 -2.578 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.343 -3.940 -2.491 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.375 -4.691 -1.924 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.037 -4.987 -1.857 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.050 -3.998 -2.560 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.382 -6.081 -1.296 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.699 -5.080 -2.004 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.015 -6.110 -1.378 1.00 0.00 C ATOM 0 H TRP A 8 3.861 -0.238 -2.303 1.00 0.00 H new ATOM 0 HA TRP A 8 1.046 0.111 -3.176 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.164 -1.845 -4.299 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.883 -1.507 -4.340 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.480 -3.012 -2.773 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.130 -5.266 -1.550 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.610 -3.209 -3.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.931 -6.876 -0.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.777 -5.134 -2.052 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.523 -6.944 -0.952 1.00 0.00 H new ATOM 151 N PHE A 9 2.328 -1.083 -0.442 1.00 0.00 N ATOM 152 CA PHE A 9 2.016 -1.496 0.921 1.00 0.00 C ATOM 153 C PHE A 9 1.163 -0.438 1.607 1.00 0.00 C ATOM 154 O PHE A 9 0.464 -0.720 2.580 1.00 0.00 O ATOM 155 CB PHE A 9 3.299 -1.734 1.721 1.00 0.00 C ATOM 156 CG PHE A 9 3.098 -2.599 2.933 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.862 -3.957 2.799 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.146 -2.053 4.205 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.677 -4.755 3.911 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.961 -2.846 5.322 1.00 0.00 C ATOM 161 CZ PHE A 9 2.726 -4.199 5.174 1.00 0.00 C ATOM 0 H PHE A 9 3.317 -0.902 -0.614 1.00 0.00 H new ATOM 0 HA PHE A 9 1.457 -2.431 0.877 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.041 -2.198 1.072 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.706 -0.773 2.034 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.822 -4.397 1.814 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.330 -0.996 4.325 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.494 -5.813 3.793 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.000 -2.408 6.309 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.581 -4.821 6.045 1.00 0.00 H new ATOM 171 N ASN A 10 1.220 0.781 1.079 1.00 0.00 N ATOM 172 CA ASN A 10 0.448 1.888 1.624 1.00 0.00 C ATOM 173 C ASN A 10 -0.897 1.990 0.918 1.00 0.00 C ATOM 174 O ASN A 10 -1.802 2.685 1.379 1.00 0.00 O ATOM 175 CB ASN A 10 1.225 3.201 1.485 1.00 0.00 C ATOM 176 CG ASN A 10 0.844 3.977 0.238 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.347 5.100 0.321 1.00 0.00 O ATOM 178 ND2 ASN A 10 1.076 3.381 -0.926 1.00 0.00 N ATOM 0 H ASN A 10 1.795 1.025 0.273 1.00 0.00 H new ATOM 0 HA ASN A 10 0.272 1.702 2.683 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.044 3.821 2.363 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.293 2.986 1.462 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.840 3.855 -1.798 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.490 2.449 -0.948 1.00 0.00 H new ATOM 185 N ILE A 11 -1.019 1.283 -0.200 1.00 0.00 N ATOM 186 CA ILE A 11 -2.253 1.279 -0.975 1.00 0.00 C ATOM 187 C ILE A 11 -3.309 0.418 -0.296 1.00 0.00 C ATOM 188 O ILE A 11 -4.505 0.675 -0.416 1.00 0.00 O ATOM 189 CB ILE A 11 -2.022 0.763 -2.411 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.913 1.571 -3.093 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.316 0.833 -3.214 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.667 1.179 -4.536 1.00 0.00 C ATOM 0 H ILE A 11 -0.276 0.704 -0.590 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.601 2.310 -1.029 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.707 -0.279 -2.364 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.171 2.629 -3.053 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.012 1.447 -2.530 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.137 0.466 -4.225 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.076 0.217 -2.733 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.661 1.866 -3.259 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.131 1.795 -4.949 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.377 0.129 -4.584 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.578 1.330 -5.115 1.00 0.00 H new ATOM 204 N THR A 12 -2.856 -0.601 0.427 1.00 0.00 N ATOM 205 CA THR A 12 -3.758 -1.500 1.136 1.00 0.00 C ATOM 206 C THR A 12 -4.430 -0.791 2.308 1.00 0.00 C ATOM 207 O THR A 12 -5.229 -1.385 3.030 1.00 0.00 O ATOM 208 CB THR A 12 -3.010 -2.736 1.665 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.671 -2.380 2.029 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.979 -3.842 0.620 1.00 0.00 C ATOM 0 H THR A 12 -1.867 -0.825 0.537 1.00 0.00 H new ATOM 0 HA THR A 12 -4.517 -1.818 0.421 1.00 0.00 H new ATOM 0 HB THR A 12 -3.540 -3.104 2.543 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.202 -3.172 2.366 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.445 -4.704 1.019 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.999 -4.132 0.367 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.471 -3.483 -0.275 1.00 0.00 H new ATOM 218 N ASN A 13 -4.094 0.480 2.492 1.00 0.00 N ATOM 219 CA ASN A 13 -4.657 1.277 3.576 1.00 0.00 C ATOM 220 C ASN A 13 -5.952 1.959 3.142 1.00 0.00 C ATOM 221 O ASN A 13 -6.916 2.023 3.906 1.00 0.00 O ATOM 222 CB ASN A 13 -3.646 2.328 4.038 1.00 0.00 C ATOM 223 CG ASN A 13 -2.550 1.736 4.901 1.00 0.00 C ATOM 224 OD1 ASN A 13 -1.903 0.690 4.400 1.00 0.00 O flip ATOM 225 ND2 ASN A 13 -2.288 2.212 6.005 1.00 0.00 N flip ATOM 0 H ASN A 13 -3.431 0.983 1.902 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.884 0.606 4.405 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.200 2.806 3.166 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.165 3.106 4.598 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.811 3.017 6.351 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.548 1.802 6.575 1.00 0.00 H new ATOM 232 N TRP A 14 -5.969 2.467 1.912 1.00 0.00 N ATOM 233 CA TRP A 14 -7.150 3.142 1.382 1.00 0.00 C ATOM 234 C TRP A 14 -7.927 2.222 0.452 1.00 0.00 C ATOM 235 O TRP A 14 -9.158 2.228 0.448 1.00 0.00 O ATOM 236 CB TRP A 14 -6.770 4.430 0.644 1.00 0.00 C ATOM 237 CG TRP A 14 -5.456 4.362 -0.073 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.215 4.339 0.493 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.252 4.325 -1.490 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.253 4.280 -0.482 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.863 4.273 -1.709 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.108 4.326 -2.595 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.312 4.224 -2.987 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.560 4.278 -3.862 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.174 4.227 -4.049 1.00 0.00 C ATOM 0 H TRP A 14 -5.181 2.424 1.266 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.784 3.405 2.229 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.553 4.667 -0.077 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.738 5.250 1.361 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.019 4.364 1.555 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.246 4.247 -0.320 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.179 4.364 -2.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.243 4.185 -3.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.212 4.280 -4.723 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.777 4.189 -5.053 1.00 0.00 H new ATOM 256 N LEU A 15 -7.206 1.425 -0.330 1.00 0.00 N ATOM 257 CA LEU A 15 -7.844 0.496 -1.250 1.00 0.00 C ATOM 258 C LEU A 15 -8.703 -0.495 -0.470 1.00 0.00 C ATOM 259 O LEU A 15 -9.798 -0.853 -0.899 1.00 0.00 O ATOM 260 CB LEU A 15 -6.794 -0.231 -2.105 1.00 0.00 C ATOM 261 CG LEU A 15 -6.447 -1.655 -1.668 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.447 -2.650 -2.239 1.00 0.00 C ATOM 263 CD2 LEU A 15 -5.032 -2.014 -2.097 1.00 0.00 C ATOM 0 H LEU A 15 -6.186 1.405 -0.344 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.489 1.055 -1.928 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.151 -0.264 -3.134 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.879 0.362 -2.104 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.500 -1.703 -0.580 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.183 -3.657 -1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.448 -2.406 -1.882 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.428 -2.601 -3.328 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.802 -3.031 -1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.953 -1.948 -3.182 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.326 -1.321 -1.639 1.00 0.00 H new ATOM 275 N TRP A 16 -8.206 -0.914 0.693 1.00 0.00 N ATOM 276 CA TRP A 16 -8.941 -1.840 1.546 1.00 0.00 C ATOM 277 C TRP A 16 -10.268 -1.211 1.943 1.00 0.00 C ATOM 278 O TRP A 16 -11.258 -1.901 2.184 1.00 0.00 O ATOM 279 CB TRP A 16 -8.126 -2.177 2.797 1.00 0.00 C ATOM 280 CG TRP A 16 -7.830 -3.638 2.950 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.115 -4.422 4.031 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.185 -4.491 1.996 1.00 0.00 C ATOM 283 NE1 TRP A 16 -7.689 -5.709 3.807 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.115 -5.777 2.564 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.661 -4.292 0.715 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.543 -6.856 1.896 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.094 -5.364 0.053 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.039 -6.632 0.644 1.00 0.00 C ATOM 0 H TRP A 16 -7.300 -0.627 1.063 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.124 -2.763 0.996 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.186 -1.627 2.766 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.669 -1.832 3.677 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -8.604 -4.080 4.931 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -7.784 -6.487 4.459 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.699 -3.317 0.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.499 -7.835 2.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.686 -5.221 -0.937 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.590 -7.450 0.101 1.00 0.00 H new ATOM 299 N TYR A 17 -10.270 0.117 1.991 1.00 0.00 N ATOM 300 CA TYR A 17 -11.459 0.880 2.337 1.00 0.00 C ATOM 301 C TYR A 17 -12.377 0.988 1.122 1.00 0.00 C ATOM 302 O TYR A 17 -13.600 1.059 1.253 1.00 0.00 O ATOM 303 CB TYR A 17 -11.051 2.274 2.840 1.00 0.00 C ATOM 304 CG TYR A 17 -12.022 3.376 2.475 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.145 3.625 3.253 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.812 4.167 1.352 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.033 4.630 2.922 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.695 5.175 1.015 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.804 5.402 1.803 1.00 0.00 C ATOM 310 OH TYR A 17 -14.686 6.405 1.470 1.00 0.00 O ATOM 0 H TYR A 17 -9.450 0.691 1.792 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.001 0.370 3.133 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.948 2.241 3.925 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.070 2.521 2.435 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.327 3.023 4.131 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.945 3.991 0.733 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.902 4.810 3.537 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.518 5.782 0.139 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.378 6.854 0.655 1.00 0.00 H new ATOM 320 N ILE A 18 -11.769 0.996 -0.061 1.00 0.00 N ATOM 321 CA ILE A 18 -12.509 1.091 -1.314 1.00 0.00 C ATOM 322 C ILE A 18 -13.028 -0.276 -1.751 1.00 0.00 C ATOM 323 O ILE A 18 -14.220 -0.565 -1.639 1.00 0.00 O ATOM 324 CB ILE A 18 -11.625 1.672 -2.436 1.00 0.00 C ATOM 325 CG1 ILE A 18 -11.023 3.010 -2.000 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.429 1.836 -3.717 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.725 3.350 -2.703 1.00 0.00 C ATOM 0 H ILE A 18 -10.757 0.937 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.354 1.757 -1.138 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.810 0.976 -2.632 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.747 3.803 -2.188 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.848 2.987 -0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.789 2.247 -4.498 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.810 0.865 -4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.264 2.513 -3.538 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.358 4.311 -2.344 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.985 2.577 -2.494 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.897 3.406 -3.778 1.00 0.00 H new ATOM 339 N LYS A 19 -12.122 -1.110 -2.251 1.00 0.00 N ATOM 340 CA LYS A 19 -12.475 -2.449 -2.709 1.00 0.00 C ATOM 341 C LYS A 19 -12.807 -3.360 -1.530 1.00 0.00 C ATOM 342 O LYS A 19 -11.869 -3.735 -0.795 1.00 0.00 O ATOM 343 CB LYS A 19 -11.324 -3.043 -3.527 1.00 0.00 C ATOM 344 CG LYS A 19 -11.449 -4.538 -3.769 1.00 0.00 C ATOM 345 CD LYS A 19 -10.160 -5.123 -4.323 1.00 0.00 C ATOM 346 CE LYS A 19 -9.764 -6.394 -3.587 1.00 0.00 C ATOM 347 NZ LYS A 19 -10.789 -7.469 -3.741 1.00 0.00 N ATOM 0 H LYS A 19 -11.133 -0.880 -2.350 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.361 -2.373 -3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.273 -2.532 -4.489 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.384 -2.846 -3.011 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.705 -5.039 -2.835 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.265 -4.728 -4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.284 -5.339 -5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.360 -4.388 -4.239 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.806 -6.749 -3.966 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.626 -6.173 -2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.437 -8.349 -3.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.669 -7.181 -3.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.977 -7.628 -4.752 1.00 0.00 H new HETATM 361 N NH2 A 20 -12.736 -2.880 -0.293 1.00 0.00 N TER 364 NH2 A 20