USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00853 USER MOD Single : A 7 ASN : amide:sc= -1.84 K(o=-1.8,f=-0.46) USER MOD Single : A 10 ASN : amide:sc= -0.854 K(o=-0.85,f=0.45) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.236 USER MOD Single : A 13 ASN : amide:sc= -0.0682 X(o=-0.068,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.114 -0.660 3.984 1.00 0.00 N ATOM 2 CA LYS A 1 16.618 -0.528 2.588 1.00 0.00 C ATOM 3 C LYS A 1 15.372 0.349 2.527 1.00 0.00 C ATOM 4 O LYS A 1 14.744 0.624 3.550 1.00 0.00 O ATOM 5 CB LYS A 1 16.307 -1.925 2.048 1.00 0.00 C ATOM 6 CG LYS A 1 16.971 -2.224 0.714 1.00 0.00 C ATOM 7 CD LYS A 1 16.102 -1.782 -0.450 1.00 0.00 C ATOM 8 CE LYS A 1 15.271 -2.932 -0.992 1.00 0.00 C ATOM 9 NZ LYS A 1 15.735 -3.367 -2.339 1.00 0.00 N ATOM 0 H1 LYS A 1 17.962 -1.262 3.996 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.352 0.281 4.358 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.375 -1.091 4.576 1.00 0.00 H new ATOM 0 HA LYS A 1 17.386 -0.051 1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.628 -2.667 2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.228 -2.031 1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 1 17.934 -1.717 0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.169 -3.293 0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.443 -0.976 -0.128 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.732 -1.381 -1.244 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.322 -3.774 -0.301 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.225 -2.629 -1.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 15.142 -4.153 -2.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.663 -2.571 -3.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.725 -3.680 -2.281 1.00 0.00 H new ATOM 25 N TRP A 2 15.017 0.783 1.321 1.00 0.00 N ATOM 26 CA TRP A 2 13.844 1.627 1.128 1.00 0.00 C ATOM 27 C TRP A 2 12.612 0.784 0.815 1.00 0.00 C ATOM 28 O TRP A 2 11.601 1.300 0.341 1.00 0.00 O ATOM 29 CB TRP A 2 14.088 2.633 0.000 1.00 0.00 C ATOM 30 CG TRP A 2 14.455 1.991 -1.304 1.00 0.00 C ATOM 31 CD1 TRP A 2 15.705 1.631 -1.716 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.563 1.636 -2.369 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.647 1.073 -2.969 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.343 1.065 -3.392 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.182 1.744 -2.557 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.788 0.605 -4.583 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.632 1.287 -3.740 1.00 0.00 C ATOM 38 CH2 TRP A 2 12.434 0.723 -4.739 1.00 0.00 C ATOM 0 H TRP A 2 15.525 0.564 0.464 1.00 0.00 H new ATOM 0 HA TRP A 2 13.665 2.171 2.056 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.190 3.235 -0.140 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.885 3.314 0.298 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.609 1.765 -1.140 1.00 0.00 H new ATOM 0 HE1 TRP A 2 16.444 0.722 -3.499 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.556 2.177 -1.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.404 0.171 -5.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.566 1.366 -3.896 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.974 0.374 -5.652 1.00 0.00 H new ATOM 49 N ALA A 3 12.700 -0.514 1.087 1.00 0.00 N ATOM 50 CA ALA A 3 11.587 -1.423 0.834 1.00 0.00 C ATOM 51 C ALA A 3 10.511 -1.293 1.909 1.00 0.00 C ATOM 52 O ALA A 3 9.704 -2.201 2.105 1.00 0.00 O ATOM 53 CB ALA A 3 12.084 -2.858 0.751 1.00 0.00 C ATOM 0 H ALA A 3 13.528 -0.960 1.482 1.00 0.00 H new ATOM 0 HA ALA A 3 11.140 -1.150 -0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.242 -3.524 0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 3 12.806 -2.947 -0.061 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.560 -3.133 1.692 1.00 0.00 H new ATOM 59 N SER A 4 10.506 -0.157 2.602 1.00 0.00 N ATOM 60 CA SER A 4 9.529 0.092 3.656 1.00 0.00 C ATOM 61 C SER A 4 8.509 1.138 3.217 1.00 0.00 C ATOM 62 O SER A 4 7.867 1.781 4.048 1.00 0.00 O ATOM 63 CB SER A 4 10.232 0.552 4.935 1.00 0.00 C ATOM 64 OG SER A 4 11.577 0.917 4.677 1.00 0.00 O ATOM 0 H SER A 4 11.168 0.605 2.452 1.00 0.00 H new ATOM 0 HA SER A 4 9.002 -0.841 3.856 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.698 1.401 5.362 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.205 -0.247 5.676 1.00 0.00 H new ATOM 0 HG SER A 4 12.003 1.208 5.510 1.00 0.00 H new ATOM 70 N LEU A 5 8.361 1.300 1.905 1.00 0.00 N ATOM 71 CA LEU A 5 7.414 2.264 1.356 1.00 0.00 C ATOM 72 C LEU A 5 6.475 1.596 0.357 1.00 0.00 C ATOM 73 O LEU A 5 5.481 2.187 -0.067 1.00 0.00 O ATOM 74 CB LEU A 5 8.157 3.423 0.684 1.00 0.00 C ATOM 75 CG LEU A 5 9.183 3.015 -0.374 1.00 0.00 C ATOM 76 CD1 LEU A 5 8.541 2.964 -1.752 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.359 3.979 -0.369 1.00 0.00 C ATOM 0 H LEU A 5 8.884 0.776 1.203 1.00 0.00 H new ATOM 0 HA LEU A 5 6.818 2.657 2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.424 4.083 0.220 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.665 4.003 1.455 1.00 0.00 H new ATOM 0 HG LEU A 5 9.551 2.018 -0.132 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.287 2.672 -2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.730 2.236 -1.749 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.145 3.947 -2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.081 3.676 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.005 4.986 -0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.835 3.967 0.611 1.00 0.00 H new ATOM 89 N TRP A 6 6.794 0.359 -0.014 1.00 0.00 N ATOM 90 CA TRP A 6 5.973 -0.385 -0.961 1.00 0.00 C ATOM 91 C TRP A 6 4.973 -1.274 -0.227 1.00 0.00 C ATOM 92 O TRP A 6 3.907 -1.590 -0.754 1.00 0.00 O ATOM 93 CB TRP A 6 6.857 -1.222 -1.898 1.00 0.00 C ATOM 94 CG TRP A 6 7.176 -2.594 -1.379 1.00 0.00 C ATOM 95 CD1 TRP A 6 8.296 -2.974 -0.697 1.00 0.00 C ATOM 96 CD2 TRP A 6 6.368 -3.770 -1.510 1.00 0.00 C ATOM 97 NE1 TRP A 6 8.232 -4.313 -0.393 1.00 0.00 N ATOM 98 CE2 TRP A 6 7.058 -4.823 -0.881 1.00 0.00 C ATOM 99 CE3 TRP A 6 5.126 -4.033 -2.096 1.00 0.00 C ATOM 100 CZ2 TRP A 6 6.546 -6.117 -0.822 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.620 -5.316 -2.037 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.329 -6.345 -1.403 1.00 0.00 C ATOM 0 H TRP A 6 7.612 -0.147 0.326 1.00 0.00 H new ATOM 0 HA TRP A 6 5.413 0.330 -1.564 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.357 -1.317 -2.862 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.790 -0.686 -2.074 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.113 -2.318 -0.435 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.943 -4.841 0.113 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.572 -3.246 -2.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.091 -6.912 -0.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.662 -5.530 -2.487 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.906 -7.338 -1.373 1.00 0.00 H new ATOM 113 N ASN A 7 5.328 -1.672 0.992 1.00 0.00 N ATOM 114 CA ASN A 7 4.466 -2.526 1.804 1.00 0.00 C ATOM 115 C ASN A 7 3.082 -1.913 1.961 1.00 0.00 C ATOM 116 O ASN A 7 2.089 -2.624 2.107 1.00 0.00 O ATOM 117 CB ASN A 7 5.088 -2.752 3.181 1.00 0.00 C ATOM 118 CG ASN A 7 5.273 -1.460 3.950 1.00 0.00 C ATOM 119 OD1 ASN A 7 4.394 -1.043 4.705 1.00 0.00 O ATOM 120 ND2 ASN A 7 6.419 -0.818 3.763 1.00 0.00 N ATOM 0 H ASN A 7 6.208 -1.416 1.440 1.00 0.00 H new ATOM 0 HA ASN A 7 4.366 -3.483 1.293 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.454 -3.427 3.757 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.054 -3.244 3.064 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.599 0.057 4.254 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.120 -1.200 3.128 1.00 0.00 H new ATOM 127 N TRP A 8 3.032 -0.590 1.932 1.00 0.00 N ATOM 128 CA TRP A 8 1.778 0.136 2.071 1.00 0.00 C ATOM 129 C TRP A 8 1.304 0.663 0.718 1.00 0.00 C ATOM 130 O TRP A 8 0.112 0.895 0.517 1.00 0.00 O ATOM 131 CB TRP A 8 1.945 1.277 3.078 1.00 0.00 C ATOM 132 CG TRP A 8 2.322 2.580 2.453 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.580 3.054 2.237 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.424 3.571 1.960 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.518 4.292 1.637 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.200 4.629 1.458 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.036 3.660 1.898 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.628 5.768 0.897 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.533 4.784 1.344 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.260 5.829 0.848 1.00 0.00 C ATOM 0 H TRP A 8 3.851 0.006 1.813 1.00 0.00 H new ATOM 0 HA TRP A 8 1.015 -0.547 2.445 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.012 1.404 3.627 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.708 0.999 3.805 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.491 2.536 2.498 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.319 4.864 1.370 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.583 2.861 2.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.239 6.572 0.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.609 4.863 1.290 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.217 6.698 0.419 1.00 0.00 H new ATOM 151 N PHE A 9 2.242 0.838 -0.209 1.00 0.00 N ATOM 152 CA PHE A 9 1.910 1.326 -1.544 1.00 0.00 C ATOM 153 C PHE A 9 1.051 0.305 -2.279 1.00 0.00 C ATOM 154 O PHE A 9 0.285 0.652 -3.177 1.00 0.00 O ATOM 155 CB PHE A 9 3.182 1.621 -2.341 1.00 0.00 C ATOM 156 CG PHE A 9 3.131 2.921 -3.092 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.606 2.978 -4.374 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.610 4.087 -2.516 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.559 4.173 -5.066 1.00 0.00 C ATOM 160 CE2 PHE A 9 3.566 5.285 -3.204 1.00 0.00 C ATOM 161 CZ PHE A 9 3.040 5.328 -4.480 1.00 0.00 C ATOM 0 H PHE A 9 3.234 0.650 -0.061 1.00 0.00 H new ATOM 0 HA PHE A 9 1.345 2.253 -1.443 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.033 1.637 -1.660 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.355 0.809 -3.047 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.229 2.078 -4.837 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.022 4.059 -1.518 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.147 4.204 -6.064 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.943 6.187 -2.744 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.005 6.263 -5.019 1.00 0.00 H new ATOM 171 N ASN A 10 1.171 -0.955 -1.873 1.00 0.00 N ATOM 172 CA ASN A 10 0.393 -2.029 -2.474 1.00 0.00 C ATOM 173 C ASN A 10 -0.921 -2.195 -1.721 1.00 0.00 C ATOM 174 O ASN A 10 -1.792 -2.965 -2.125 1.00 0.00 O ATOM 175 CB ASN A 10 1.183 -3.341 -2.460 1.00 0.00 C ATOM 176 CG ASN A 10 1.342 -3.911 -1.063 1.00 0.00 C ATOM 177 OD1 ASN A 10 2.366 -3.710 -0.411 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.326 -4.629 -0.597 1.00 0.00 N ATOM 0 H ASN A 10 1.801 -1.256 -1.129 1.00 0.00 H new ATOM 0 HA ASN A 10 0.180 -1.771 -3.511 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.678 -4.072 -3.091 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.169 -3.172 -2.894 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.376 -5.039 0.336 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.505 -4.771 -1.172 1.00 0.00 H new ATOM 185 N ILE A 11 -1.050 -1.457 -0.621 1.00 0.00 N ATOM 186 CA ILE A 11 -2.250 -1.502 0.203 1.00 0.00 C ATOM 187 C ILE A 11 -3.305 -0.535 -0.321 1.00 0.00 C ATOM 188 O ILE A 11 -4.500 -0.742 -0.126 1.00 0.00 O ATOM 189 CB ILE A 11 -1.936 -1.161 1.676 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.826 -2.076 2.204 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.191 -1.281 2.531 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.550 -1.916 3.686 1.00 0.00 C ATOM 0 H ILE A 11 -0.332 -0.818 -0.280 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.635 -2.520 0.152 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.588 -0.130 1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.098 -3.113 2.005 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.091 -1.875 1.650 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.951 -1.037 3.566 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.950 -0.591 2.162 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.572 -2.301 2.478 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.248 -2.597 3.983 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.246 -0.890 3.891 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.453 -2.146 4.251 1.00 0.00 H new ATOM 204 N THR A 12 -2.855 0.521 -0.994 1.00 0.00 N ATOM 205 CA THR A 12 -3.763 1.520 -1.551 1.00 0.00 C ATOM 206 C THR A 12 -4.652 0.918 -2.636 1.00 0.00 C ATOM 207 O THR A 12 -5.510 1.601 -3.195 1.00 0.00 O ATOM 208 CB THR A 12 -2.989 2.711 -2.147 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.711 2.275 -2.625 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.800 3.809 -1.112 1.00 0.00 C ATOM 0 H THR A 12 -1.867 0.707 -1.167 1.00 0.00 H new ATOM 0 HA THR A 12 -4.386 1.871 -0.728 1.00 0.00 H new ATOM 0 HB THR A 12 -3.570 3.113 -2.977 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.226 3.038 -3.004 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.251 4.638 -1.558 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.774 4.160 -0.772 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.239 3.417 -0.264 1.00 0.00 H new ATOM 218 N ASN A 13 -4.438 -0.360 -2.934 1.00 0.00 N ATOM 219 CA ASN A 13 -5.220 -1.049 -3.956 1.00 0.00 C ATOM 220 C ASN A 13 -6.483 -1.670 -3.363 1.00 0.00 C ATOM 221 O ASN A 13 -7.560 -1.587 -3.954 1.00 0.00 O ATOM 222 CB ASN A 13 -4.375 -2.132 -4.631 1.00 0.00 C ATOM 223 CG ASN A 13 -3.253 -1.553 -5.469 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.481 -1.043 -6.567 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.031 -1.630 -4.956 1.00 0.00 N ATOM 0 H ASN A 13 -3.730 -0.939 -2.483 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.520 -0.311 -4.700 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.954 -2.788 -3.869 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.016 -2.747 -5.263 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.236 -1.258 -5.475 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.888 -2.061 -4.043 1.00 0.00 H new ATOM 232 N TRP A 14 -6.345 -2.293 -2.195 1.00 0.00 N ATOM 233 CA TRP A 14 -7.482 -2.927 -1.532 1.00 0.00 C ATOM 234 C TRP A 14 -8.041 -2.035 -0.433 1.00 0.00 C ATOM 235 O TRP A 14 -9.256 -1.941 -0.261 1.00 0.00 O ATOM 236 CB TRP A 14 -7.098 -4.293 -0.953 1.00 0.00 C ATOM 237 CG TRP A 14 -5.713 -4.353 -0.383 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.540 -4.340 -1.079 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.357 -4.457 1.000 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.477 -4.421 -0.216 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.952 -4.496 1.067 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.090 -4.516 2.188 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.266 -4.595 2.275 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.408 -4.614 3.387 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.008 -4.652 3.422 1.00 0.00 C ATOM 0 H TRP A 14 -5.462 -2.372 -1.690 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.254 -3.077 -2.286 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.811 -4.558 -0.173 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.189 -5.045 -1.736 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.460 -4.275 -2.154 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.493 -4.425 -0.485 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.169 -4.486 2.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.187 -4.626 2.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.964 -4.662 4.312 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.505 -4.728 4.374 1.00 0.00 H new ATOM 256 N LEU A 15 -7.155 -1.374 0.305 1.00 0.00 N ATOM 257 CA LEU A 15 -7.582 -0.481 1.373 1.00 0.00 C ATOM 258 C LEU A 15 -8.498 0.594 0.801 1.00 0.00 C ATOM 259 O LEU A 15 -9.446 1.031 1.452 1.00 0.00 O ATOM 260 CB LEU A 15 -6.368 0.142 2.078 1.00 0.00 C ATOM 261 CG LEU A 15 -5.997 1.561 1.642 1.00 0.00 C ATOM 262 CD1 LEU A 15 -6.789 2.589 2.434 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.505 1.796 1.813 1.00 0.00 C ATOM 0 H LEU A 15 -6.144 -1.440 0.184 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.135 -1.052 2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.561 0.151 3.151 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.506 -0.505 1.914 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.248 1.672 0.587 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.511 3.592 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.855 2.436 2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.570 2.478 3.496 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.258 2.810 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.234 1.665 2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.952 1.082 1.203 1.00 0.00 H new ATOM 275 N TRP A 16 -8.217 0.995 -0.437 1.00 0.00 N ATOM 276 CA TRP A 16 -9.024 1.997 -1.121 1.00 0.00 C ATOM 277 C TRP A 16 -10.427 1.451 -1.350 1.00 0.00 C ATOM 278 O TRP A 16 -11.407 2.196 -1.367 1.00 0.00 O ATOM 279 CB TRP A 16 -8.385 2.373 -2.460 1.00 0.00 C ATOM 280 CG TRP A 16 -8.073 3.833 -2.589 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.530 4.684 -3.553 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.232 4.612 -1.731 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.028 5.946 -3.345 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.228 5.927 -2.233 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.484 4.327 -0.586 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.506 6.953 -1.629 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -5.767 5.345 0.013 1.00 0.00 C ATOM 288 CH2 TRP A 16 -5.783 6.645 -0.509 1.00 0.00 C ATOM 0 H TRP A 16 -7.434 0.639 -0.986 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.080 2.891 -0.500 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.466 1.801 -2.587 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.056 2.081 -3.268 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.190 4.406 -4.361 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.220 6.764 -3.924 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.466 3.328 -0.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.516 7.956 -2.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.185 5.135 0.898 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.213 7.420 -0.017 1.00 0.00 H new ATOM 299 N TYR A 17 -10.503 0.135 -1.516 1.00 0.00 N ATOM 300 CA TYR A 17 -11.769 -0.548 -1.734 1.00 0.00 C ATOM 301 C TYR A 17 -12.522 -0.700 -0.413 1.00 0.00 C ATOM 302 O TYR A 17 -13.748 -0.809 -0.390 1.00 0.00 O ATOM 303 CB TYR A 17 -11.510 -1.919 -2.384 1.00 0.00 C ATOM 304 CG TYR A 17 -12.326 -3.059 -1.807 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.614 -3.318 -2.261 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.805 -3.877 -0.812 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.358 -4.359 -1.740 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.543 -4.921 -0.286 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.819 -5.157 -0.753 1.00 0.00 C ATOM 310 OH TYR A 17 -14.556 -6.195 -0.232 1.00 0.00 O ATOM 0 H TYR A 17 -9.692 -0.484 -1.503 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.389 0.044 -2.407 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.719 -1.845 -3.451 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.452 -2.160 -2.282 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -14.040 -2.695 -3.034 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.807 -3.694 -0.443 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.357 -4.547 -2.104 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.123 -5.548 0.486 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.030 -6.658 0.453 1.00 0.00 H new ATOM 320 N ILE A 18 -11.772 -0.700 0.686 1.00 0.00 N ATOM 321 CA ILE A 18 -12.354 -0.834 2.017 1.00 0.00 C ATOM 322 C ILE A 18 -12.946 0.489 2.495 1.00 0.00 C ATOM 323 O ILE A 18 -14.079 0.537 2.973 1.00 0.00 O ATOM 324 CB ILE A 18 -11.303 -1.317 3.038 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.661 -2.620 2.560 1.00 0.00 C ATOM 326 CG2 ILE A 18 -11.937 -1.504 4.409 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.384 -2.972 3.292 1.00 0.00 C ATOM 0 H ILE A 18 -10.756 -0.608 0.680 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.149 -1.576 1.945 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.525 -0.558 3.122 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.376 -3.434 2.683 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.448 -2.540 1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.181 -1.845 5.116 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.352 -0.556 4.750 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.733 -2.246 4.344 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.986 -3.908 2.900 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.652 -2.178 3.149 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.594 -3.085 4.356 1.00 0.00 H new ATOM 339 N LYS A 19 -12.168 1.559 2.365 1.00 0.00 N ATOM 340 CA LYS A 19 -12.609 2.885 2.784 1.00 0.00 C ATOM 341 C LYS A 19 -13.790 3.361 1.944 1.00 0.00 C ATOM 342 O LYS A 19 -14.942 3.137 2.371 1.00 0.00 O ATOM 343 CB LYS A 19 -11.454 3.882 2.675 1.00 0.00 C ATOM 344 CG LYS A 19 -10.812 4.219 4.012 1.00 0.00 C ATOM 345 CD LYS A 19 -9.936 3.082 4.514 1.00 0.00 C ATOM 346 CE LYS A 19 -8.825 3.592 5.418 1.00 0.00 C ATOM 347 NZ LYS A 19 -9.195 3.500 6.861 1.00 0.00 N ATOM 0 H LYS A 19 -11.227 1.533 1.972 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.933 2.822 3.823 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.694 3.473 2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.820 4.800 2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.213 5.124 3.911 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.589 4.432 4.746 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.548 2.363 5.058 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.502 2.554 3.665 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.918 3.015 5.238 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.599 4.628 5.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.411 3.857 7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.046 4.071 7.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.386 2.508 7.108 1.00 0.00 H new HETATM 361 N NH2 A 20 -13.741 3.237 0.623 1.00 0.00 N TER 364 NH2 A 20