USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 355 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 1 LYS N :NH3+ -164:sc=-0.00823 (180deg=-0.315) USER MOD Single : A 1 LYS NZ :NH3+ -151:sc=-0.00906 (180deg=-0.373) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= -0.128 (180deg=-0.608) USER MOD Single : A 9 SER OG : rot 99:sc= 1.12 USER MOD Single : A 12 ASN : amide:sc= -0.502 X(o=-0.5,f=-0.0078) USER MOD Single : A 17 THR OG1 : rot -26:sc= 0.0636 USER MOD Single : A 18 ASN : amide:sc= -2.54 X(o=-2.5,f=-3!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -171:sc=-0.00587 (180deg=-0.125) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.034 -18.956 3.858 1.00 72.13 N ATOM 2 CA LYS A 1 3.994 -20.043 3.999 1.00 70.32 C ATOM 3 C LYS A 1 3.283 -21.390 4.088 1.00 41.43 C ATOM 4 O LYS A 1 2.597 -21.678 5.069 1.00 43.01 O ATOM 5 CB LYS A 1 4.859 -19.829 5.244 1.00 61.51 C ATOM 6 CG LYS A 1 5.395 -18.414 5.375 1.00 32.32 C ATOM 7 CD LYS A 1 6.461 -18.320 6.454 1.00 12.31 C ATOM 8 CE LYS A 1 7.834 -18.686 5.914 1.00 21.21 C ATOM 9 NZ LYS A 1 8.217 -20.080 6.274 1.00 45.32 N ATOM 0 H1 LYS A 1 3.525 -18.099 3.531 1.00 72.13 H new ATOM 0 H2 LYS A 1 2.306 -19.223 3.165 1.00 72.13 H new ATOM 0 H3 LYS A 1 2.585 -18.768 4.777 1.00 72.13 H new ATOM 0 HA LYS A 1 4.632 -20.046 3.116 1.00 70.32 H new ATOM 0 HB2 LYS A 1 4.272 -20.070 6.130 1.00 61.51 H new ATOM 0 HB3 LYS A 1 5.697 -20.525 5.218 1.00 61.51 H new ATOM 0 HG2 LYS A 1 5.812 -18.092 4.421 1.00 32.32 H new ATOM 0 HG3 LYS A 1 4.576 -17.734 5.611 1.00 32.32 H new ATOM 0 HD2 LYS A 1 6.485 -17.307 6.856 1.00 12.31 H new ATOM 0 HD3 LYS A 1 6.204 -18.984 7.279 1.00 12.31 H new ATOM 0 HE2 LYS A 1 7.839 -18.576 4.830 1.00 21.21 H new ATOM 0 HE3 LYS A 1 8.576 -17.992 6.308 1.00 21.21 H new ATOM 0 HZ1 LYS A 1 9.252 -20.148 6.348 1.00 45.32 H new ATOM 0 HZ2 LYS A 1 7.787 -20.333 7.187 1.00 45.32 H new ATOM 0 HZ3 LYS A 1 7.879 -20.734 5.539 1.00 45.32 H new ATOM 23 N LYS A 2 3.451 -22.211 3.057 1.00 31.52 N ATOM 24 CA LYS A 2 2.828 -23.529 3.019 1.00 43.35 C ATOM 25 C LYS A 2 1.307 -23.412 3.017 1.00 10.13 C ATOM 26 O LYS A 2 0.755 -22.349 3.305 1.00 2.03 O ATOM 27 CB LYS A 2 3.284 -24.367 4.216 1.00 45.14 C ATOM 28 CG LYS A 2 4.111 -25.581 3.828 1.00 51.01 C ATOM 29 CD LYS A 2 3.795 -26.776 4.711 1.00 54.52 C ATOM 30 CE LYS A 2 4.478 -26.664 6.066 1.00 13.14 C ATOM 31 NZ LYS A 2 3.506 -26.359 7.153 1.00 25.43 N ATOM 0 H LYS A 2 4.014 -21.987 2.236 1.00 31.52 H new ATOM 0 HA LYS A 2 3.138 -24.023 2.098 1.00 43.35 H new ATOM 0 HB2 LYS A 2 3.869 -23.738 4.887 1.00 45.14 H new ATOM 0 HB3 LYS A 2 2.407 -24.698 4.773 1.00 45.14 H new ATOM 0 HG2 LYS A 2 3.918 -25.836 2.786 1.00 51.01 H new ATOM 0 HG3 LYS A 2 5.171 -25.340 3.906 1.00 51.01 H new ATOM 0 HD2 LYS A 2 2.717 -26.851 4.851 1.00 54.52 H new ATOM 0 HD3 LYS A 2 4.117 -27.692 4.215 1.00 54.52 H new ATOM 0 HE2 LYS A 2 4.994 -27.598 6.291 1.00 13.14 H new ATOM 0 HE3 LYS A 2 5.237 -25.882 6.027 1.00 13.14 H new ATOM 0 HZ1 LYS A 2 4.010 -26.291 8.060 1.00 25.43 H new ATOM 0 HZ2 LYS A 2 3.032 -25.456 6.951 1.00 25.43 H new ATOM 0 HZ3 LYS A 2 2.797 -27.118 7.207 1.00 25.43 H new ATOM 45 N LYS A 3 0.634 -24.510 2.692 1.00 71.22 N ATOM 46 CA LYS A 3 -0.824 -24.531 2.655 1.00 33.31 C ATOM 47 C LYS A 3 -1.361 -23.447 1.727 1.00 41.22 C ATOM 48 O LYS A 3 -0.600 -22.790 1.017 1.00 45.43 O ATOM 49 CB LYS A 3 -1.393 -24.342 4.062 1.00 12.55 C ATOM 50 CG LYS A 3 -2.322 -25.461 4.500 1.00 24.22 C ATOM 51 CD LYS A 3 -3.505 -24.928 5.290 1.00 4.21 C ATOM 52 CE LYS A 3 -3.633 -25.620 6.637 1.00 32.23 C ATOM 53 NZ LYS A 3 -3.030 -24.815 7.735 1.00 2.04 N ATOM 0 H LYS A 3 1.075 -25.398 2.450 1.00 71.22 H new ATOM 0 HA LYS A 3 -1.139 -25.501 2.270 1.00 33.31 H new ATOM 0 HB2 LYS A 3 -0.568 -24.268 4.771 1.00 12.55 H new ATOM 0 HB3 LYS A 3 -1.934 -23.396 4.102 1.00 12.55 H new ATOM 0 HG2 LYS A 3 -2.682 -26.000 3.624 1.00 24.22 H new ATOM 0 HG3 LYS A 3 -1.769 -26.176 5.109 1.00 24.22 H new ATOM 0 HD2 LYS A 3 -3.389 -23.855 5.441 1.00 4.21 H new ATOM 0 HD3 LYS A 3 -4.421 -25.072 4.717 1.00 4.21 H new ATOM 0 HE2 LYS A 3 -4.686 -25.799 6.854 1.00 32.23 H new ATOM 0 HE3 LYS A 3 -3.147 -26.594 6.592 1.00 32.23 H new ATOM 0 HZ1 LYS A 3 -3.138 -25.322 8.637 1.00 2.04 H new ATOM 0 HZ2 LYS A 3 -2.019 -24.665 7.541 1.00 2.04 H new ATOM 0 HZ3 LYS A 3 -3.511 -23.895 7.795 1.00 2.04 H new ATOM 67 N LYS A 4 -2.677 -23.263 1.739 1.00 52.32 N ATOM 68 CA LYS A 4 -3.317 -22.256 0.901 1.00 42.44 C ATOM 69 C LYS A 4 -4.481 -21.598 1.635 1.00 40.05 C ATOM 70 O LYS A 4 -5.558 -22.181 1.760 1.00 22.01 O ATOM 71 CB LYS A 4 -3.813 -22.887 -0.402 1.00 14.22 C ATOM 72 CG LYS A 4 -4.574 -24.185 -0.197 1.00 25.31 C ATOM 73 CD LYS A 4 -5.852 -24.219 -1.017 1.00 40.51 C ATOM 74 CE LYS A 4 -6.398 -25.633 -1.145 1.00 2.53 C ATOM 75 NZ LYS A 4 -7.852 -25.697 -0.831 1.00 43.42 N ATOM 0 H LYS A 4 -3.321 -23.799 2.320 1.00 52.32 H new ATOM 0 HA LYS A 4 -2.578 -21.490 0.668 1.00 42.44 H new ATOM 0 HB2 LYS A 4 -4.457 -22.175 -0.918 1.00 14.22 H new ATOM 0 HB3 LYS A 4 -2.959 -23.075 -1.053 1.00 14.22 H new ATOM 0 HG2 LYS A 4 -3.940 -25.027 -0.475 1.00 25.31 H new ATOM 0 HG3 LYS A 4 -4.815 -24.303 0.859 1.00 25.31 H new ATOM 0 HD2 LYS A 4 -6.602 -23.580 -0.550 1.00 40.51 H new ATOM 0 HD3 LYS A 4 -5.659 -23.812 -2.009 1.00 40.51 H new ATOM 0 HE2 LYS A 4 -6.229 -25.997 -2.158 1.00 2.53 H new ATOM 0 HE3 LYS A 4 -5.852 -26.295 -0.473 1.00 2.53 H new ATOM 0 HZ1 LYS A 4 -8.186 -26.677 -0.930 1.00 43.42 H new ATOM 0 HZ2 LYS A 4 -8.011 -25.374 0.145 1.00 43.42 H new ATOM 0 HZ3 LYS A 4 -8.376 -25.085 -1.488 1.00 43.42 H new ATOM 89 N ASP A 5 -4.258 -20.379 2.115 1.00 73.00 N ATOM 90 CA ASP A 5 -5.290 -19.640 2.835 1.00 62.23 C ATOM 91 C ASP A 5 -5.333 -18.185 2.379 1.00 72.13 C ATOM 92 O ASP A 5 -4.331 -17.474 2.442 1.00 3.33 O ATOM 93 CB ASP A 5 -5.039 -19.709 4.342 1.00 41.43 C ATOM 94 CG ASP A 5 -3.564 -19.652 4.686 1.00 10.45 C ATOM 95 OD1 ASP A 5 -2.904 -18.660 4.309 1.00 74.42 O ATOM 96 OD2 ASP A 5 -3.070 -20.597 5.336 1.00 52.02 O ATOM 0 H ASP A 5 -3.373 -19.882 2.019 1.00 73.00 H new ATOM 0 HA ASP A 5 -6.253 -20.100 2.614 1.00 62.23 H new ATOM 0 HB2 ASP A 5 -5.556 -18.883 4.832 1.00 41.43 H new ATOM 0 HB3 ASP A 5 -5.466 -20.631 4.737 1.00 41.43 H new ATOM 101 N LYS A 6 -6.501 -17.749 1.919 1.00 43.40 N ATOM 102 CA LYS A 6 -6.676 -16.379 1.453 1.00 50.13 C ATOM 103 C LYS A 6 -6.871 -15.425 2.628 1.00 71.43 C ATOM 104 O LYS A 6 -6.219 -14.385 2.709 1.00 54.51 O ATOM 105 CB LYS A 6 -7.874 -16.290 0.506 1.00 73.42 C ATOM 106 CG LYS A 6 -8.266 -14.866 0.152 1.00 53.14 C ATOM 107 CD LYS A 6 -9.577 -14.468 0.810 1.00 4.45 C ATOM 108 CE LYS A 6 -10.762 -14.719 -0.109 1.00 10.10 C ATOM 109 NZ LYS A 6 -10.709 -13.864 -1.328 1.00 25.14 N ATOM 0 H LYS A 6 -7.341 -18.325 1.859 1.00 43.40 H new ATOM 0 HA LYS A 6 -5.774 -16.086 0.916 1.00 50.13 H new ATOM 0 HB2 LYS A 6 -7.643 -16.833 -0.411 1.00 73.42 H new ATOM 0 HB3 LYS A 6 -8.727 -16.789 0.965 1.00 73.42 H new ATOM 0 HG2 LYS A 6 -7.478 -14.182 0.466 1.00 53.14 H new ATOM 0 HG3 LYS A 6 -8.357 -14.771 -0.930 1.00 53.14 H new ATOM 0 HD2 LYS A 6 -9.707 -15.031 1.734 1.00 4.45 H new ATOM 0 HD3 LYS A 6 -9.543 -13.413 1.082 1.00 4.45 H new ATOM 0 HE2 LYS A 6 -10.779 -15.769 -0.402 1.00 10.10 H new ATOM 0 HE3 LYS A 6 -11.688 -14.524 0.431 1.00 10.10 H new ATOM 0 HZ1 LYS A 6 -11.675 -13.691 -1.673 1.00 25.14 H new ATOM 0 HZ2 LYS A 6 -10.256 -12.957 -1.096 1.00 25.14 H new ATOM 0 HZ3 LYS A 6 -10.159 -14.347 -2.067 1.00 25.14 H new ATOM 123 N TRP A 7 -7.772 -15.788 3.534 1.00 3.35 N ATOM 124 CA TRP A 7 -8.051 -14.964 4.706 1.00 62.44 C ATOM 125 C TRP A 7 -6.799 -14.785 5.557 1.00 73.43 C ATOM 126 O TRP A 7 -6.396 -13.662 5.855 1.00 65.31 O ATOM 127 CB TRP A 7 -9.166 -15.593 5.542 1.00 74.30 C ATOM 128 CG TRP A 7 -10.509 -15.542 4.877 1.00 2.20 C ATOM 129 CD1 TRP A 7 -11.343 -16.595 4.634 1.00 73.24 C ATOM 130 CD2 TRP A 7 -11.170 -14.378 4.370 1.00 3.43 C ATOM 131 NE1 TRP A 7 -12.483 -16.155 4.004 1.00 13.44 N ATOM 132 CE2 TRP A 7 -12.402 -14.799 3.833 1.00 21.00 C ATOM 133 CE3 TRP A 7 -10.842 -13.020 4.319 1.00 63.12 C ATOM 134 CZ2 TRP A 7 -13.303 -13.910 3.252 1.00 35.13 C ATOM 135 CZ3 TRP A 7 -11.738 -12.140 3.742 1.00 2.52 C ATOM 136 CH2 TRP A 7 -12.956 -12.587 3.216 1.00 70.14 C ATOM 0 H TRP A 7 -8.321 -16.646 3.480 1.00 3.35 H new ATOM 0 HA TRP A 7 -8.375 -13.982 4.361 1.00 62.44 H new ATOM 0 HB2 TRP A 7 -8.911 -16.632 5.751 1.00 74.30 H new ATOM 0 HB3 TRP A 7 -9.224 -15.080 6.502 1.00 74.30 H new ATOM 0 HD1 TRP A 7 -11.138 -17.622 4.898 1.00 73.24 H new ATOM 0 HE1 TRP A 7 -13.263 -16.744 3.711 1.00 13.44 H new ATOM 0 HE3 TRP A 7 -9.905 -12.665 4.723 1.00 63.12 H new ATOM 0 HZ2 TRP A 7 -14.242 -14.253 2.844 1.00 35.13 H new ATOM 0 HZ3 TRP A 7 -11.494 -11.089 3.696 1.00 2.52 H new ATOM 0 HH2 TRP A 7 -13.635 -11.873 2.773 1.00 70.14 H new ATOM 147 N ALA A 8 -6.189 -15.901 5.945 1.00 45.21 N ATOM 148 CA ALA A 8 -4.981 -15.866 6.760 1.00 43.51 C ATOM 149 C ALA A 8 -3.901 -15.011 6.105 1.00 44.41 C ATOM 150 O ALA A 8 -3.234 -14.219 6.771 1.00 21.13 O ATOM 151 CB ALA A 8 -4.465 -17.277 7.000 1.00 72.43 C ATOM 0 H ALA A 8 -6.512 -16.839 5.708 1.00 45.21 H new ATOM 0 HA ALA A 8 -5.233 -15.415 7.720 1.00 43.51 H new ATOM 0 HB1 ALA A 8 -3.563 -17.236 7.610 1.00 72.43 H new ATOM 0 HB2 ALA A 8 -5.227 -17.860 7.518 1.00 72.43 H new ATOM 0 HB3 ALA A 8 -4.236 -17.748 6.044 1.00 72.43 H new ATOM 157 N SER A 9 -3.733 -15.177 4.797 1.00 53.25 N ATOM 158 CA SER A 9 -2.731 -14.423 4.054 1.00 64.22 C ATOM 159 C SER A 9 -3.099 -12.944 3.990 1.00 53.13 C ATOM 160 O SER A 9 -2.230 -12.081 3.864 1.00 50.22 O ATOM 161 CB SER A 9 -2.586 -14.985 2.638 1.00 43.13 C ATOM 162 OG SER A 9 -1.931 -16.242 2.653 1.00 43.13 O ATOM 0 H SER A 9 -4.278 -15.827 4.230 1.00 53.25 H new ATOM 0 HA SER A 9 -1.779 -14.520 4.576 1.00 64.22 H new ATOM 0 HB2 SER A 9 -3.571 -15.090 2.182 1.00 43.13 H new ATOM 0 HB3 SER A 9 -2.022 -14.285 2.021 1.00 43.13 H new ATOM 0 HG SER A 9 -2.597 -16.959 2.602 1.00 43.13 H new ATOM 168 N LEU A 10 -4.394 -12.659 4.079 1.00 5.12 N ATOM 169 CA LEU A 10 -4.880 -11.285 4.032 1.00 43.22 C ATOM 170 C LEU A 10 -4.191 -10.427 5.089 1.00 40.21 C ATOM 171 O LEU A 10 -4.020 -9.222 4.908 1.00 2.44 O ATOM 172 CB LEU A 10 -6.394 -11.251 4.240 1.00 74.31 C ATOM 173 CG LEU A 10 -7.109 -9.982 3.775 1.00 45.53 C ATOM 174 CD1 LEU A 10 -8.595 -10.242 3.589 1.00 53.02 C ATOM 175 CD2 LEU A 10 -6.883 -8.849 4.766 1.00 31.24 C ATOM 0 H LEU A 10 -5.126 -13.362 4.184 1.00 5.12 H new ATOM 0 HA LEU A 10 -4.645 -10.877 3.049 1.00 43.22 H new ATOM 0 HB2 LEU A 10 -6.831 -12.102 3.718 1.00 74.31 H new ATOM 0 HB3 LEU A 10 -6.598 -11.390 5.302 1.00 74.31 H new ATOM 0 HG LEU A 10 -6.691 -9.685 2.813 1.00 45.53 H new ATOM 0 HD11 LEU A 10 -9.086 -9.327 3.258 1.00 53.02 H new ATOM 0 HD12 LEU A 10 -8.737 -11.021 2.840 1.00 53.02 H new ATOM 0 HD13 LEU A 10 -9.029 -10.565 4.535 1.00 53.02 H new ATOM 0 HD21 LEU A 10 -7.399 -7.954 4.419 1.00 31.24 H new ATOM 0 HD22 LEU A 10 -7.272 -9.137 5.743 1.00 31.24 H new ATOM 0 HD23 LEU A 10 -5.816 -8.644 4.847 1.00 31.24 H new ATOM 187 N TRP A 11 -3.797 -11.057 6.189 1.00 44.00 N ATOM 188 CA TRP A 11 -3.124 -10.352 7.275 1.00 64.24 C ATOM 189 C TRP A 11 -1.686 -10.018 6.897 1.00 4.24 C ATOM 190 O TRP A 11 -1.144 -8.999 7.321 1.00 3.41 O ATOM 191 CB TRP A 11 -3.148 -11.196 8.550 1.00 3.03 C ATOM 192 CG TRP A 11 -4.436 -11.933 8.751 1.00 34.21 C ATOM 193 CD1 TRP A 11 -4.587 -13.206 9.223 1.00 73.13 C ATOM 194 CD2 TRP A 11 -5.755 -11.443 8.484 1.00 12.50 C ATOM 195 NE1 TRP A 11 -5.921 -13.536 9.266 1.00 62.22 N ATOM 196 CE2 TRP A 11 -6.658 -12.471 8.818 1.00 23.14 C ATOM 197 CE3 TRP A 11 -6.261 -10.234 7.998 1.00 71.33 C ATOM 198 CZ2 TRP A 11 -8.035 -12.327 8.680 1.00 52.21 C ATOM 199 CZ3 TRP A 11 -7.629 -10.092 7.861 1.00 64.12 C ATOM 200 CH2 TRP A 11 -8.503 -11.133 8.201 1.00 61.33 C ATOM 0 H TRP A 11 -3.931 -12.055 6.353 1.00 44.00 H new ATOM 0 HA TRP A 11 -3.658 -9.419 7.456 1.00 64.24 H new ATOM 0 HB2 TRP A 11 -2.328 -11.914 8.517 1.00 3.03 H new ATOM 0 HB3 TRP A 11 -2.970 -10.549 9.409 1.00 3.03 H new ATOM 0 HD1 TRP A 11 -3.778 -13.857 9.519 1.00 73.13 H new ATOM 0 HE1 TRP A 11 -6.301 -14.429 9.580 1.00 62.22 H new ATOM 0 HE3 TRP A 11 -5.595 -9.426 7.734 1.00 71.33 H new ATOM 0 HZ2 TRP A 11 -8.710 -13.128 8.941 1.00 52.21 H new ATOM 0 HZ3 TRP A 11 -8.031 -9.163 7.485 1.00 64.12 H new ATOM 0 HH2 TRP A 11 -9.567 -10.991 8.083 1.00 61.33 H new ATOM 211 N ASN A 12 -1.071 -10.884 6.097 1.00 12.23 N ATOM 212 CA ASN A 12 0.306 -10.680 5.663 1.00 2.23 C ATOM 213 C ASN A 12 0.359 -9.801 4.417 1.00 2.31 C ATOM 214 O ASN A 12 1.372 -9.156 4.143 1.00 33.10 O ATOM 215 CB ASN A 12 0.978 -12.026 5.381 1.00 41.50 C ATOM 216 CG ASN A 12 1.146 -12.862 6.635 1.00 3.10 C ATOM 217 OD1 ASN A 12 2.261 -13.050 7.123 1.00 41.10 O ATOM 218 ND2 ASN A 12 0.038 -13.368 7.161 1.00 74.42 N ATOM 0 H ASN A 12 -1.505 -11.734 5.736 1.00 12.23 H new ATOM 0 HA ASN A 12 0.843 -10.174 6.465 1.00 2.23 H new ATOM 0 HB2 ASN A 12 0.384 -12.581 4.655 1.00 41.50 H new ATOM 0 HB3 ASN A 12 1.955 -11.854 4.929 1.00 41.50 H new ATOM 0 HD21 ASN A 12 0.089 -13.939 8.004 1.00 74.42 H new ATOM 0 HD22 ASN A 12 -0.864 -13.186 6.722 1.00 74.42 H new ATOM 225 N TRP A 13 -0.737 -9.780 3.668 1.00 2.31 N ATOM 226 CA TRP A 13 -0.815 -8.980 2.451 1.00 15.20 C ATOM 227 C TRP A 13 -1.230 -7.547 2.768 1.00 61.13 C ATOM 228 O TRP A 13 -0.522 -6.598 2.433 1.00 43.34 O ATOM 229 CB TRP A 13 -1.807 -9.605 1.468 1.00 41.22 C ATOM 230 CG TRP A 13 -2.102 -8.732 0.287 1.00 45.23 C ATOM 231 CD1 TRP A 13 -1.201 -8.240 -0.615 1.00 1.32 C ATOM 232 CD2 TRP A 13 -3.386 -8.246 -0.121 1.00 61.02 C ATOM 233 NE1 TRP A 13 -1.847 -7.477 -1.557 1.00 74.23 N ATOM 234 CE2 TRP A 13 -3.188 -7.467 -1.277 1.00 51.44 C ATOM 235 CE3 TRP A 13 -4.682 -8.396 0.377 1.00 54.34 C ATOM 236 CZ2 TRP A 13 -4.240 -6.839 -1.940 1.00 62.12 C ATOM 237 CZ3 TRP A 13 -5.725 -7.772 -0.281 1.00 71.05 C ATOM 238 CH2 TRP A 13 -5.499 -7.002 -1.430 1.00 53.02 C ATOM 0 H TRP A 13 -1.584 -10.307 3.881 1.00 2.31 H new ATOM 0 HA TRP A 13 0.175 -8.960 1.995 1.00 15.20 H new ATOM 0 HB2 TRP A 13 -1.409 -10.557 1.117 1.00 41.22 H new ATOM 0 HB3 TRP A 13 -2.738 -9.823 1.991 1.00 41.22 H new ATOM 0 HD1 TRP A 13 -0.137 -8.424 -0.591 1.00 1.32 H new ATOM 0 HE1 TRP A 13 -1.401 -6.996 -2.338 1.00 74.23 H new ATOM 0 HE3 TRP A 13 -4.866 -8.989 1.261 1.00 54.34 H new ATOM 0 HZ2 TRP A 13 -4.068 -6.245 -2.825 1.00 62.12 H new ATOM 0 HZ3 TRP A 13 -6.731 -7.880 0.097 1.00 71.05 H new ATOM 0 HH2 TRP A 13 -6.335 -6.528 -1.923 1.00 53.02 H new ATOM 249 N PHE A 14 -2.381 -7.398 3.415 1.00 23.03 N ATOM 250 CA PHE A 14 -2.889 -6.080 3.777 1.00 62.11 C ATOM 251 C PHE A 14 -1.860 -5.305 4.596 1.00 74.31 C ATOM 252 O PHE A 14 -1.842 -4.075 4.585 1.00 2.43 O ATOM 253 CB PHE A 14 -4.193 -6.211 4.568 1.00 63.33 C ATOM 254 CG PHE A 14 -4.724 -4.901 5.072 1.00 3.52 C ATOM 255 CD1 PHE A 14 -5.098 -3.902 4.187 1.00 60.45 C ATOM 256 CD2 PHE A 14 -4.847 -4.665 6.431 1.00 14.34 C ATOM 257 CE1 PHE A 14 -5.585 -2.695 4.648 1.00 55.31 C ATOM 258 CE2 PHE A 14 -5.335 -3.459 6.900 1.00 61.14 C ATOM 259 CZ PHE A 14 -5.705 -2.474 6.006 1.00 52.31 C ATOM 0 H PHE A 14 -2.979 -8.173 3.699 1.00 23.03 H new ATOM 0 HA PHE A 14 -3.084 -5.529 2.857 1.00 62.11 H new ATOM 0 HB2 PHE A 14 -4.947 -6.680 3.935 1.00 63.33 H new ATOM 0 HB3 PHE A 14 -4.029 -6.877 5.415 1.00 63.33 H new ATOM 0 HD1 PHE A 14 -5.007 -4.070 3.124 1.00 60.45 H new ATOM 0 HD2 PHE A 14 -4.558 -5.433 7.134 1.00 14.34 H new ATOM 0 HE1 PHE A 14 -5.872 -1.925 3.947 1.00 55.31 H new ATOM 0 HE2 PHE A 14 -5.426 -3.288 7.962 1.00 61.14 H new ATOM 0 HZ PHE A 14 -6.088 -1.531 6.368 1.00 52.31 H new ATOM 269 N ASP A 15 -1.007 -6.036 5.305 1.00 32.34 N ATOM 270 CA ASP A 15 0.025 -5.419 6.130 1.00 21.21 C ATOM 271 C ASP A 15 1.033 -4.666 5.267 1.00 62.52 C ATOM 272 O ASP A 15 1.408 -3.536 5.578 1.00 54.34 O ATOM 273 CB ASP A 15 0.743 -6.482 6.965 1.00 50.33 C ATOM 274 CG ASP A 15 0.449 -6.350 8.446 1.00 64.23 C ATOM 275 OD1 ASP A 15 0.859 -5.333 9.044 1.00 22.12 O ATOM 276 OD2 ASP A 15 -0.191 -7.264 9.008 1.00 44.12 O ATOM 0 H ASP A 15 -1.010 -7.056 5.325 1.00 32.34 H new ATOM 0 HA ASP A 15 -0.457 -4.706 6.799 1.00 21.21 H new ATOM 0 HB2 ASP A 15 0.441 -7.472 6.624 1.00 50.33 H new ATOM 0 HB3 ASP A 15 1.818 -6.403 6.802 1.00 50.33 H new ATOM 281 N ILE A 16 1.467 -5.300 4.183 1.00 61.52 N ATOM 282 CA ILE A 16 2.430 -4.690 3.276 1.00 22.41 C ATOM 283 C ILE A 16 1.782 -3.586 2.447 1.00 5.24 C ATOM 284 O ILE A 16 2.457 -2.667 1.982 1.00 73.25 O ATOM 285 CB ILE A 16 3.048 -5.734 2.326 1.00 54.44 C ATOM 286 CG1 ILE A 16 3.708 -6.857 3.126 1.00 2.35 C ATOM 287 CG2 ILE A 16 4.057 -5.073 1.398 1.00 41.21 C ATOM 288 CD1 ILE A 16 4.063 -8.067 2.291 1.00 22.04 C ATOM 0 H ILE A 16 1.167 -6.236 3.912 1.00 61.52 H new ATOM 0 HA ILE A 16 3.218 -4.261 3.895 1.00 22.41 H new ATOM 0 HB ILE A 16 2.253 -6.166 1.718 1.00 54.44 H new ATOM 0 HG12 ILE A 16 4.613 -6.473 3.597 1.00 2.35 H new ATOM 0 HG13 ILE A 16 3.037 -7.164 3.928 1.00 2.35 H new ATOM 0 HG21 ILE A 16 4.485 -5.823 0.733 1.00 41.21 H new ATOM 0 HG22 ILE A 16 3.559 -4.305 0.806 1.00 41.21 H new ATOM 0 HG23 ILE A 16 4.851 -4.617 1.989 1.00 41.21 H new ATOM 0 HD11 ILE A 16 4.527 -8.823 2.925 1.00 22.04 H new ATOM 0 HD12 ILE A 16 3.159 -8.476 1.841 1.00 22.04 H new ATOM 0 HD13 ILE A 16 4.759 -7.775 1.505 1.00 22.04 H new ATOM 300 N THR A 17 0.468 -3.680 2.269 1.00 23.44 N ATOM 301 CA THR A 17 -0.272 -2.689 1.499 1.00 71.43 C ATOM 302 C THR A 17 -0.669 -1.501 2.367 1.00 4.14 C ATOM 303 O THR A 17 -1.008 -0.435 1.857 1.00 13.21 O ATOM 304 CB THR A 17 -1.540 -3.299 0.871 1.00 11.41 C ATOM 305 OG1 THR A 17 -2.529 -3.519 1.883 1.00 55.43 O ATOM 306 CG2 THR A 17 -1.222 -4.611 0.173 1.00 65.30 C ATOM 0 H THR A 17 -0.106 -4.433 2.648 1.00 23.44 H new ATOM 0 HA THR A 17 0.391 -2.348 0.704 1.00 71.43 H new ATOM 0 HB THR A 17 -1.926 -2.598 0.131 1.00 11.41 H new ATOM 0 HG1 THR A 17 -2.089 -3.631 2.751 1.00 55.43 H new ATOM 0 HG21 THR A 17 -2.133 -5.022 -0.262 1.00 65.30 H new ATOM 0 HG22 THR A 17 -0.490 -4.436 -0.616 1.00 65.30 H new ATOM 0 HG23 THR A 17 -0.814 -5.318 0.895 1.00 65.30 H new ATOM 314 N ASN A 18 -0.620 -1.693 3.681 1.00 54.32 N ATOM 315 CA ASN A 18 -0.975 -0.636 4.621 1.00 41.12 C ATOM 316 C ASN A 18 -0.213 0.649 4.308 1.00 32.32 C ATOM 317 O ASN A 18 -0.814 1.703 4.098 1.00 25.12 O ATOM 318 CB ASN A 18 -0.681 -1.080 6.055 1.00 11.23 C ATOM 319 CG ASN A 18 -1.745 -2.013 6.602 1.00 45.20 C ATOM 320 OD1 ASN A 18 -2.824 -2.145 6.026 1.00 74.42 O ATOM 321 ND2 ASN A 18 -1.443 -2.663 7.720 1.00 60.20 N ATOM 0 H ASN A 18 -0.338 -2.570 4.119 1.00 54.32 H new ATOM 0 HA ASN A 18 -2.042 -0.438 4.521 1.00 41.12 H new ATOM 0 HB2 ASN A 18 0.287 -1.580 6.086 1.00 11.23 H new ATOM 0 HB3 ASN A 18 -0.607 -0.202 6.696 1.00 11.23 H new ATOM 0 HD21 ASN A 18 -2.119 -3.304 8.136 1.00 60.20 H new ATOM 0 HD22 ASN A 18 -0.535 -2.522 8.163 1.00 60.20 H new ATOM 328 N TRP A 19 1.111 0.551 4.278 1.00 11.11 N ATOM 329 CA TRP A 19 1.955 1.705 3.989 1.00 51.03 C ATOM 330 C TRP A 19 2.067 1.935 2.486 1.00 11.43 C ATOM 331 O TRP A 19 2.217 3.071 2.032 1.00 71.11 O ATOM 332 CB TRP A 19 3.347 1.509 4.593 1.00 22.41 C ATOM 333 CG TRP A 19 4.220 0.595 3.787 1.00 21.44 C ATOM 334 CD1 TRP A 19 3.972 -0.712 3.476 1.00 21.20 C ATOM 335 CD2 TRP A 19 5.481 0.919 3.192 1.00 71.34 C ATOM 336 NE1 TRP A 19 5.004 -1.220 2.724 1.00 41.25 N ATOM 337 CE2 TRP A 19 5.941 -0.239 2.534 1.00 62.12 C ATOM 338 CE3 TRP A 19 6.265 2.075 3.147 1.00 21.23 C ATOM 339 CZ2 TRP A 19 7.149 -0.272 1.844 1.00 4.23 C ATOM 340 CZ3 TRP A 19 7.464 2.040 2.462 1.00 21.03 C ATOM 341 CH2 TRP A 19 7.897 0.874 1.818 1.00 61.40 C ATOM 0 H TRP A 19 1.623 -0.314 4.450 1.00 11.11 H new ATOM 0 HA TRP A 19 1.492 2.584 4.438 1.00 51.03 H new ATOM 0 HB2 TRP A 19 3.835 2.479 4.685 1.00 22.41 H new ATOM 0 HB3 TRP A 19 3.245 1.107 5.601 1.00 22.41 H new ATOM 0 HD1 TRP A 19 3.094 -1.265 3.777 1.00 21.20 H new ATOM 0 HE1 TRP A 19 5.063 -2.173 2.365 1.00 41.25 H new ATOM 0 HE3 TRP A 19 5.939 2.980 3.639 1.00 21.23 H new ATOM 0 HZ2 TRP A 19 7.484 -1.170 1.347 1.00 4.23 H new ATOM 0 HZ3 TRP A 19 8.078 2.927 2.422 1.00 21.03 H new ATOM 0 HH2 TRP A 19 8.839 0.879 1.291 1.00 61.40 H new ATOM 352 N LEU A 20 1.994 0.854 1.719 1.00 74.31 N ATOM 353 CA LEU A 20 2.086 0.939 0.266 1.00 24.21 C ATOM 354 C LEU A 20 1.030 1.886 -0.293 1.00 45.11 C ATOM 355 O LEU A 20 1.199 2.451 -1.374 1.00 34.25 O ATOM 356 CB LEU A 20 1.924 -0.449 -0.357 1.00 24.53 C ATOM 357 CG LEU A 20 2.412 -0.599 -1.799 1.00 14.22 C ATOM 358 CD1 LEU A 20 3.922 -0.772 -1.836 1.00 63.33 C ATOM 359 CD2 LEU A 20 1.721 -1.774 -2.476 1.00 74.22 C ATOM 0 H LEU A 20 1.871 -0.092 2.079 1.00 74.31 H new ATOM 0 HA LEU A 20 3.070 1.332 0.012 1.00 24.21 H new ATOM 0 HB2 LEU A 20 2.459 -1.168 0.263 1.00 24.53 H new ATOM 0 HB3 LEU A 20 0.869 -0.720 -0.322 1.00 24.53 H new ATOM 0 HG LEU A 20 2.158 0.310 -2.345 1.00 14.22 H new ATOM 0 HD11 LEU A 20 4.251 -0.877 -2.870 1.00 63.33 H new ATOM 0 HD12 LEU A 20 4.399 0.101 -1.390 1.00 63.33 H new ATOM 0 HD13 LEU A 20 4.200 -1.664 -1.274 1.00 63.33 H new ATOM 0 HD21 LEU A 20 2.080 -1.866 -3.501 1.00 74.22 H new ATOM 0 HD22 LEU A 20 1.944 -2.691 -1.930 1.00 74.22 H new ATOM 0 HD23 LEU A 20 0.644 -1.608 -2.483 1.00 74.22 H new ATOM 371 N TRP A 21 -0.056 2.057 0.451 1.00 74.54 N ATOM 372 CA TRP A 21 -1.139 2.939 0.031 1.00 41.15 C ATOM 373 C TRP A 21 -0.640 4.369 -0.147 1.00 20.32 C ATOM 374 O TRP A 21 -1.037 5.063 -1.083 1.00 14.55 O ATOM 375 CB TRP A 21 -2.278 2.905 1.052 1.00 45.32 C ATOM 376 CG TRP A 21 -3.469 3.714 0.639 1.00 53.32 C ATOM 377 CD1 TRP A 21 -4.635 3.243 0.105 1.00 15.31 C ATOM 378 CD2 TRP A 21 -3.612 5.137 0.725 1.00 23.14 C ATOM 379 NE1 TRP A 21 -5.493 4.287 -0.146 1.00 22.40 N ATOM 380 CE2 TRP A 21 -4.889 5.458 0.226 1.00 41.41 C ATOM 381 CE3 TRP A 21 -2.786 6.169 1.176 1.00 21.30 C ATOM 382 CZ2 TRP A 21 -5.356 6.768 0.166 1.00 13.41 C ATOM 383 CZ3 TRP A 21 -3.250 7.469 1.115 1.00 32.14 C ATOM 384 CH2 TRP A 21 -4.526 7.760 0.614 1.00 34.23 C ATOM 0 H TRP A 21 -0.211 1.597 1.348 1.00 74.54 H new ATOM 0 HA TRP A 21 -1.512 2.583 -0.929 1.00 41.15 H new ATOM 0 HB2 TRP A 21 -2.586 1.871 1.208 1.00 45.32 H new ATOM 0 HB3 TRP A 21 -1.910 3.275 2.009 1.00 45.32 H new ATOM 0 HD1 TRP A 21 -4.851 2.203 -0.091 1.00 15.31 H new ATOM 0 HE1 TRP A 21 -6.428 4.203 -0.545 1.00 22.40 H new ATOM 0 HE3 TRP A 21 -1.802 5.955 1.566 1.00 21.30 H new ATOM 0 HZ2 TRP A 21 -6.339 6.994 -0.221 1.00 13.41 H new ATOM 0 HZ3 TRP A 21 -2.619 8.275 1.459 1.00 32.14 H new ATOM 0 HH2 TRP A 21 -4.861 8.786 0.581 1.00 34.23 H new ATOM 395 N TYR A 22 0.233 4.802 0.757 1.00 33.30 N ATOM 396 CA TYR A 22 0.784 6.150 0.702 1.00 44.03 C ATOM 397 C TYR A 22 1.714 6.310 -0.499 1.00 35.35 C ATOM 398 O TYR A 22 1.732 7.355 -1.149 1.00 54.24 O ATOM 399 CB TYR A 22 1.541 6.467 1.992 1.00 1.41 C ATOM 400 CG TYR A 22 1.152 7.790 2.612 1.00 4.24 C ATOM 401 CD1 TYR A 22 0.928 8.911 1.822 1.00 43.22 C ATOM 402 CD2 TYR A 22 1.008 7.919 3.988 1.00 12.33 C ATOM 403 CE1 TYR A 22 0.574 10.122 2.385 1.00 72.01 C ATOM 404 CE2 TYR A 22 0.653 9.126 4.559 1.00 61.04 C ATOM 405 CZ TYR A 22 0.437 10.224 3.753 1.00 51.11 C ATOM 406 OH TYR A 22 0.082 11.429 4.318 1.00 64.53 O ATOM 0 H TYR A 22 0.574 4.239 1.536 1.00 33.30 H new ATOM 0 HA TYR A 22 -0.045 6.850 0.593 1.00 44.03 H new ATOM 0 HB2 TYR A 22 1.362 5.670 2.714 1.00 1.41 H new ATOM 0 HB3 TYR A 22 2.611 6.473 1.783 1.00 1.41 H new ATOM 0 HD1 TYR A 22 1.032 8.834 0.750 1.00 43.22 H new ATOM 0 HD2 TYR A 22 1.176 7.061 4.622 1.00 12.33 H new ATOM 0 HE1 TYR A 22 0.405 10.984 1.757 1.00 72.01 H new ATOM 0 HE2 TYR A 22 0.545 9.209 5.630 1.00 61.04 H new ATOM 0 HH TYR A 22 0.027 11.330 5.291 1.00 64.53 H new ATOM 416 N ILE A 23 2.483 5.264 -0.787 1.00 14.45 N ATOM 417 CA ILE A 23 3.412 5.287 -1.908 1.00 3.33 C ATOM 418 C ILE A 23 2.715 5.723 -3.192 1.00 31.30 C ATOM 419 O ILE A 23 3.160 6.649 -3.870 1.00 63.44 O ATOM 420 CB ILE A 23 4.059 3.907 -2.131 1.00 32.13 C ATOM 421 CG1 ILE A 23 5.206 3.691 -1.142 1.00 22.30 C ATOM 422 CG2 ILE A 23 4.555 3.780 -3.563 1.00 45.12 C ATOM 423 CD1 ILE A 23 4.753 3.595 0.298 1.00 73.20 C ATOM 0 H ILE A 23 2.480 4.391 -0.259 1.00 14.45 H new ATOM 0 HA ILE A 23 4.190 6.008 -1.658 1.00 3.33 H new ATOM 0 HB ILE A 23 3.307 3.137 -1.959 1.00 32.13 H new ATOM 0 HG12 ILE A 23 5.738 2.778 -1.409 1.00 22.30 H new ATOM 0 HG13 ILE A 23 5.916 4.512 -1.237 1.00 22.30 H new ATOM 0 HG21 ILE A 23 5.010 2.800 -3.705 1.00 45.12 H new ATOM 0 HG22 ILE A 23 3.716 3.894 -4.250 1.00 45.12 H new ATOM 0 HG23 ILE A 23 5.295 4.555 -3.762 1.00 45.12 H new ATOM 0 HD11 ILE A 23 5.619 3.442 0.942 1.00 73.20 H new ATOM 0 HD12 ILE A 23 4.247 4.518 0.583 1.00 73.20 H new ATOM 0 HD13 ILE A 23 4.066 2.756 0.408 1.00 73.20 H new ATOM 435 N LYS A 24 1.616 5.049 -3.519 1.00 44.41 N ATOM 436 CA LYS A 24 0.854 5.368 -4.721 1.00 51.21 C ATOM 437 C LYS A 24 0.496 6.851 -4.761 1.00 31.51 C ATOM 438 O LYS A 24 0.409 7.450 -5.833 1.00 63.01 O ATOM 439 CB LYS A 24 -0.421 4.524 -4.779 1.00 24.22 C ATOM 440 CG LYS A 24 -0.278 3.263 -5.616 1.00 11.45 C ATOM 441 CD LYS A 24 -1.455 2.324 -5.413 1.00 64.10 C ATOM 442 CE LYS A 24 -1.081 1.148 -4.523 1.00 75.43 C ATOM 443 NZ LYS A 24 -1.921 -0.050 -4.805 1.00 33.11 N ATOM 0 H LYS A 24 1.234 4.280 -2.969 1.00 44.41 H new ATOM 0 HA LYS A 24 1.475 5.139 -5.587 1.00 51.21 H new ATOM 0 HB2 LYS A 24 -0.710 4.246 -3.765 1.00 24.22 H new ATOM 0 HB3 LYS A 24 -1.230 5.130 -5.186 1.00 24.22 H new ATOM 0 HG2 LYS A 24 -0.203 3.531 -6.670 1.00 11.45 H new ATOM 0 HG3 LYS A 24 0.647 2.751 -5.350 1.00 11.45 H new ATOM 0 HD2 LYS A 24 -2.285 2.871 -4.966 1.00 64.10 H new ATOM 0 HD3 LYS A 24 -1.799 1.956 -6.379 1.00 64.10 H new ATOM 0 HE2 LYS A 24 -0.031 0.899 -4.673 1.00 75.43 H new ATOM 0 HE3 LYS A 24 -1.195 1.433 -3.477 1.00 75.43 H new ATOM 0 HZ1 LYS A 24 -1.635 -0.829 -4.178 1.00 33.11 H new ATOM 0 HZ2 LYS A 24 -2.921 0.180 -4.638 1.00 33.11 H new ATOM 0 HZ3 LYS A 24 -1.793 -0.338 -5.796 1.00 33.11 H new ATOM 457 N LEU A 25 0.291 7.436 -3.587 1.00 0.40 N ATOM 458 CA LEU A 25 -0.056 8.850 -3.488 1.00 52.21 C ATOM 459 C LEU A 25 1.172 9.729 -3.704 1.00 11.14 C ATOM 460 O LEU A 25 1.067 10.849 -4.204 1.00 30.42 O ATOM 461 CB LEU A 25 -0.677 9.149 -2.122 1.00 52.02 C ATOM 462 CG LEU A 25 -2.203 9.072 -2.047 1.00 21.43 C ATOM 463 CD1 LEU A 25 -2.834 10.180 -2.875 1.00 14.31 C ATOM 464 CD2 LEU A 25 -2.691 7.709 -2.516 1.00 1.31 C ATOM 0 H LEU A 25 0.359 6.954 -2.690 1.00 0.40 H new ATOM 0 HA LEU A 25 -0.783 9.075 -4.268 1.00 52.21 H new ATOM 0 HB2 LEU A 25 -0.262 8.450 -1.396 1.00 52.02 H new ATOM 0 HB3 LEU A 25 -0.368 10.148 -1.816 1.00 52.02 H new ATOM 0 HG LEU A 25 -2.505 9.206 -1.008 1.00 21.43 H new ATOM 0 HD11 LEU A 25 -3.920 10.110 -2.810 1.00 14.31 H new ATOM 0 HD12 LEU A 25 -2.510 11.148 -2.494 1.00 14.31 H new ATOM 0 HD13 LEU A 25 -2.526 10.077 -3.915 1.00 14.31 H new ATOM 0 HD21 LEU A 25 -3.779 7.672 -2.456 1.00 1.31 H new ATOM 0 HD22 LEU A 25 -2.379 7.546 -3.547 1.00 1.31 H new ATOM 0 HD23 LEU A 25 -2.266 6.932 -1.881 1.00 1.31 H new ATOM 476 N PHE A 26 2.337 9.212 -3.324 1.00 55.13 N ATOM 477 CA PHE A 26 3.586 9.948 -3.477 1.00 53.42 C ATOM 478 C PHE A 26 3.976 10.058 -4.949 1.00 14.33 C ATOM 479 O PHE A 26 4.560 11.055 -5.374 1.00 1.51 O ATOM 480 CB PHE A 26 4.706 9.264 -2.690 1.00 55.34 C ATOM 481 CG PHE A 26 6.071 9.815 -2.989 1.00 24.22 C ATOM 482 CD1 PHE A 26 6.283 11.183 -3.048 1.00 41.21 C ATOM 483 CD2 PHE A 26 7.142 8.965 -3.212 1.00 35.44 C ATOM 484 CE1 PHE A 26 7.538 11.693 -3.323 1.00 11.12 C ATOM 485 CE2 PHE A 26 8.400 9.468 -3.485 1.00 52.23 C ATOM 486 CZ PHE A 26 8.598 10.834 -3.542 1.00 71.35 C ATOM 0 H PHE A 26 2.441 8.286 -2.908 1.00 55.13 H new ATOM 0 HA PHE A 26 3.437 10.953 -3.083 1.00 53.42 H new ATOM 0 HB2 PHE A 26 4.506 9.369 -1.624 1.00 55.34 H new ATOM 0 HB3 PHE A 26 4.697 8.197 -2.913 1.00 55.34 H new ATOM 0 HD1 PHE A 26 5.458 11.859 -2.877 1.00 41.21 H new ATOM 0 HD2 PHE A 26 6.992 7.896 -3.172 1.00 35.44 H new ATOM 0 HE1 PHE A 26 7.690 12.761 -3.367 1.00 11.12 H new ATOM 0 HE2 PHE A 26 9.227 8.794 -3.654 1.00 52.23 H new ATOM 0 HZ PHE A 26 9.580 11.230 -3.757 1.00 71.35 H new ATOM 496 N ILE A 27 3.649 9.027 -5.720 1.00 31.44 N ATOM 497 CA ILE A 27 3.965 9.007 -7.142 1.00 31.33 C ATOM 498 C ILE A 27 3.255 10.138 -7.879 1.00 31.34 C ATOM 499 O ILE A 27 3.755 10.650 -8.879 1.00 44.34 O ATOM 500 CB ILE A 27 3.574 7.664 -7.787 1.00 13.10 C ATOM 501 CG1 ILE A 27 4.238 6.503 -7.043 1.00 14.12 C ATOM 502 CG2 ILE A 27 3.963 7.649 -9.258 1.00 13.22 C ATOM 503 CD1 ILE A 27 3.745 5.142 -7.483 1.00 41.32 C ATOM 0 H ILE A 27 3.165 8.194 -5.384 1.00 31.44 H new ATOM 0 HA ILE A 27 5.043 9.141 -7.227 1.00 31.33 H new ATOM 0 HB ILE A 27 2.493 7.545 -7.716 1.00 13.10 H new ATOM 0 HG12 ILE A 27 5.316 6.556 -7.193 1.00 14.12 H new ATOM 0 HG13 ILE A 27 4.059 6.617 -5.974 1.00 14.12 H new ATOM 0 HG21 ILE A 27 3.680 6.693 -9.699 1.00 13.22 H new ATOM 0 HG22 ILE A 27 3.448 8.456 -9.779 1.00 13.22 H new ATOM 0 HG23 ILE A 27 5.040 7.787 -9.351 1.00 13.22 H new ATOM 0 HD11 ILE A 27 4.259 4.367 -6.914 1.00 41.32 H new ATOM 0 HD12 ILE A 27 2.672 5.070 -7.308 1.00 41.32 H new ATOM 0 HD13 ILE A 27 3.949 5.007 -8.545 1.00 41.32 H new ATOM 515 N MET A 28 2.087 10.522 -7.375 1.00 72.44 N ATOM 516 CA MET A 28 1.308 11.594 -7.984 1.00 2.34 C ATOM 517 C MET A 28 1.754 12.955 -7.458 1.00 52.41 C ATOM 518 O MET A 28 2.075 13.856 -8.235 1.00 31.11 O ATOM 519 CB MET A 28 -0.183 11.392 -7.708 1.00 52.11 C ATOM 520 CG MET A 28 -0.711 10.047 -8.182 1.00 13.15 C ATOM 521 SD MET A 28 -2.496 10.053 -8.438 1.00 2.25 S ATOM 522 CE MET A 28 -3.080 10.158 -6.748 1.00 30.25 C ATOM 0 H MET A 28 1.659 10.107 -6.547 1.00 72.44 H new ATOM 0 HA MET A 28 1.477 11.566 -9.060 1.00 2.34 H new ATOM 0 HB2 MET A 28 -0.362 11.487 -6.637 1.00 52.11 H new ATOM 0 HB3 MET A 28 -0.746 12.187 -8.197 1.00 52.11 H new ATOM 0 HG2 MET A 28 -0.215 9.774 -9.114 1.00 13.15 H new ATOM 0 HG3 MET A 28 -0.456 9.282 -7.449 1.00 13.15 H new ATOM 0 HE1 MET A 28 -4.170 10.171 -6.740 1.00 30.25 H new ATOM 0 HE2 MET A 28 -2.723 9.295 -6.186 1.00 30.25 H new ATOM 0 HE3 MET A 28 -2.703 11.072 -6.289 1.00 30.25 H new ATOM 532 N ILE A 29 1.772 13.098 -6.137 1.00 71.43 N ATOM 533 CA ILE A 29 2.179 14.348 -5.509 1.00 50.15 C ATOM 534 C ILE A 29 3.528 14.817 -6.043 1.00 43.03 C ATOM 535 O ILE A 29 3.727 16.005 -6.302 1.00 74.13 O ATOM 536 CB ILE A 29 2.267 14.207 -3.979 1.00 35.21 C ATOM 537 CG1 ILE A 29 0.908 13.802 -3.403 1.00 60.34 C ATOM 538 CG2 ILE A 29 2.746 15.508 -3.353 1.00 51.24 C ATOM 539 CD1 ILE A 29 1.009 12.922 -2.177 1.00 41.30 C ATOM 0 H ILE A 29 1.509 12.363 -5.481 1.00 71.43 H new ATOM 0 HA ILE A 29 1.416 15.087 -5.754 1.00 50.15 H new ATOM 0 HB ILE A 29 2.989 13.425 -3.743 1.00 35.21 H new ATOM 0 HG12 ILE A 29 0.347 14.702 -3.149 1.00 60.34 H new ATOM 0 HG13 ILE A 29 0.339 13.278 -4.171 1.00 60.34 H new ATOM 0 HG21 ILE A 29 2.803 15.392 -2.271 1.00 51.24 H new ATOM 0 HG22 ILE A 29 3.732 15.758 -3.743 1.00 51.24 H new ATOM 0 HG23 ILE A 29 2.046 16.308 -3.596 1.00 51.24 H new ATOM 0 HD11 ILE A 29 0.008 12.674 -1.823 1.00 41.30 H new ATOM 0 HD12 ILE A 29 1.542 12.005 -2.430 1.00 41.30 H new ATOM 0 HD13 ILE A 29 1.550 13.451 -1.393 1.00 41.30 H new ATOM 551 N VAL A 30 4.453 13.878 -6.208 1.00 23.44 N ATOM 552 CA VAL A 30 5.783 14.193 -6.715 1.00 70.22 C ATOM 553 C VAL A 30 5.723 14.656 -8.166 1.00 61.13 C ATOM 554 O VAL A 30 6.558 15.441 -8.614 1.00 20.33 O ATOM 555 CB VAL A 30 6.725 12.980 -6.613 1.00 24.22 C ATOM 556 CG1 VAL A 30 6.280 11.876 -7.560 1.00 21.02 C ATOM 557 CG2 VAL A 30 8.161 13.394 -6.901 1.00 41.12 C ATOM 0 H VAL A 30 4.306 12.891 -5.998 1.00 23.44 H new ATOM 0 HA VAL A 30 6.174 15.000 -6.095 1.00 70.22 H new ATOM 0 HB VAL A 30 6.680 12.593 -5.595 1.00 24.22 H new ATOM 0 HG11 VAL A 30 6.958 11.027 -7.473 1.00 21.02 H new ATOM 0 HG12 VAL A 30 5.269 11.561 -7.302 1.00 21.02 H new ATOM 0 HG13 VAL A 30 6.293 12.248 -8.584 1.00 21.02 H new ATOM 0 HG21 VAL A 30 8.813 12.524 -6.824 1.00 41.12 H new ATOM 0 HG22 VAL A 30 8.225 13.808 -7.907 1.00 41.12 H new ATOM 0 HG23 VAL A 30 8.475 14.147 -6.178 1.00 41.12 H new ATOM 567 N GLY A 31 4.727 14.163 -8.898 1.00 3.11 N ATOM 568 CA GLY A 31 4.576 14.538 -10.292 1.00 64.51 C ATOM 569 C GLY A 31 4.076 15.959 -10.459 1.00 62.54 C ATOM 570 O GLY A 31 4.240 16.561 -11.521 1.00 55.14 O ATOM 0 H GLY A 31 4.023 13.512 -8.550 1.00 3.11 H new ATOM 0 HA2 GLY A 31 5.535 14.431 -10.800 1.00 64.51 H new ATOM 0 HA3 GLY A 31 3.881 13.852 -10.776 1.00 64.51 H new ATOM 574 N LYS A 32 3.463 16.496 -9.410 1.00 41.21 N ATOM 575 CA LYS A 32 2.936 17.855 -9.445 1.00 21.24 C ATOM 576 C LYS A 32 4.004 18.840 -9.911 1.00 54.43 C ATOM 577 O LYS A 32 3.713 19.785 -10.646 1.00 10.00 O ATOM 578 CB LYS A 32 2.423 18.260 -8.062 1.00 12.53 C ATOM 579 CG LYS A 32 1.199 17.478 -7.614 1.00 3.12 C ATOM 580 CD LYS A 32 0.299 18.315 -6.720 1.00 40.15 C ATOM 581 CE LYS A 32 -0.880 17.505 -6.204 1.00 42.32 C ATOM 582 NZ LYS A 32 -1.760 17.038 -7.311 1.00 22.20 N ATOM 0 H LYS A 32 3.319 16.011 -8.525 1.00 41.21 H new ATOM 0 HA LYS A 32 2.109 17.880 -10.154 1.00 21.24 H new ATOM 0 HB2 LYS A 32 3.221 18.120 -7.332 1.00 12.53 H new ATOM 0 HB3 LYS A 32 2.182 19.323 -8.070 1.00 12.53 H new ATOM 0 HG2 LYS A 32 0.638 17.146 -8.488 1.00 3.12 H new ATOM 0 HG3 LYS A 32 1.514 16.582 -7.078 1.00 3.12 H new ATOM 0 HD2 LYS A 32 0.875 18.698 -5.878 1.00 40.15 H new ATOM 0 HD3 LYS A 32 -0.066 19.179 -7.276 1.00 40.15 H new ATOM 0 HE2 LYS A 32 -0.512 16.645 -5.645 1.00 42.32 H new ATOM 0 HE3 LYS A 32 -1.461 18.112 -5.510 1.00 42.32 H new ATOM 0 HZ1 LYS A 32 -2.627 16.624 -6.914 1.00 22.20 H new ATOM 0 HZ2 LYS A 32 -2.008 17.843 -7.920 1.00 22.20 H new ATOM 0 HZ3 LYS A 32 -1.260 16.320 -7.873 1.00 22.20 H new ATOM 596 N LYS A 33 5.240 18.614 -9.482 1.00 31.12 N ATOM 597 CA LYS A 33 6.352 19.479 -9.857 1.00 43.13 C ATOM 598 C LYS A 33 6.981 19.020 -11.169 1.00 32.41 C ATOM 599 O LYS A 33 7.572 19.816 -11.898 1.00 24.31 O ATOM 600 CB LYS A 33 7.409 19.494 -8.751 1.00 11.24 C ATOM 601 CG LYS A 33 8.080 20.845 -8.569 1.00 4.30 C ATOM 602 CD LYS A 33 7.259 21.761 -7.678 1.00 54.30 C ATOM 603 CE LYS A 33 7.716 23.207 -7.791 1.00 71.23 C ATOM 604 NZ LYS A 33 6.566 24.144 -7.926 1.00 14.14 N ATOM 0 H LYS A 33 5.498 17.837 -8.873 1.00 31.12 H new ATOM 0 HA LYS A 33 5.964 20.488 -9.994 1.00 43.13 H new ATOM 0 HB2 LYS A 33 6.943 19.200 -7.811 1.00 11.24 H new ATOM 0 HB3 LYS A 33 8.170 18.747 -8.977 1.00 11.24 H new ATOM 0 HG2 LYS A 33 9.070 20.705 -8.134 1.00 4.30 H new ATOM 0 HG3 LYS A 33 8.223 21.315 -9.542 1.00 4.30 H new ATOM 0 HD2 LYS A 33 6.206 21.689 -7.952 1.00 54.30 H new ATOM 0 HD3 LYS A 33 7.342 21.432 -6.642 1.00 54.30 H new ATOM 0 HE2 LYS A 33 8.300 23.473 -6.910 1.00 71.23 H new ATOM 0 HE3 LYS A 33 8.374 23.313 -8.653 1.00 71.23 H new ATOM 0 HZ1 LYS A 33 6.920 25.119 -8.000 1.00 14.14 H new ATOM 0 HZ2 LYS A 33 6.023 23.907 -8.781 1.00 14.14 H new ATOM 0 HZ3 LYS A 33 5.951 24.061 -7.091 1.00 14.14 H new ATOM 618 N LYS A 34 6.847 17.731 -11.464 1.00 74.41 N ATOM 619 CA LYS A 34 7.400 17.165 -12.689 1.00 53.25 C ATOM 620 C LYS A 34 6.496 17.463 -13.881 1.00 51.22 C ATOM 621 O LYS A 34 5.385 16.939 -13.978 1.00 4.11 O ATOM 622 CB LYS A 34 7.582 15.653 -12.539 1.00 43.41 C ATOM 623 CG LYS A 34 9.034 15.208 -12.597 1.00 75.25 C ATOM 624 CD LYS A 34 9.445 14.484 -11.326 1.00 72.54 C ATOM 625 CE LYS A 34 10.553 13.477 -11.593 1.00 24.30 C ATOM 626 NZ LYS A 34 11.891 14.128 -11.658 1.00 34.52 N ATOM 0 H LYS A 34 6.360 17.059 -10.871 1.00 74.41 H new ATOM 0 HA LYS A 34 8.372 17.626 -12.867 1.00 53.25 H new ATOM 0 HB2 LYS A 34 7.151 15.336 -11.590 1.00 43.41 H new ATOM 0 HB3 LYS A 34 7.024 15.148 -13.327 1.00 43.41 H new ATOM 0 HG2 LYS A 34 9.181 14.552 -13.455 1.00 75.25 H new ATOM 0 HG3 LYS A 34 9.676 16.076 -12.747 1.00 75.25 H new ATOM 0 HD2 LYS A 34 9.782 15.209 -10.585 1.00 72.54 H new ATOM 0 HD3 LYS A 34 8.581 13.972 -10.902 1.00 72.54 H new ATOM 0 HE2 LYS A 34 10.554 12.722 -10.807 1.00 24.30 H new ATOM 0 HE3 LYS A 34 10.355 12.960 -12.532 1.00 24.30 H new ATOM 0 HZ1 LYS A 34 12.619 13.408 -11.841 1.00 34.52 H new ATOM 0 HZ2 LYS A 34 11.898 14.831 -12.425 1.00 34.52 H new ATOM 0 HZ3 LYS A 34 12.092 14.600 -10.753 1.00 34.52 H new ATOM 640 N LYS A 35 6.979 18.306 -14.788 1.00 33.42 N ATOM 641 CA LYS A 35 6.216 18.672 -15.976 1.00 22.23 C ATOM 642 C LYS A 35 7.137 19.201 -17.070 1.00 43.25 C ATOM 643 O LYS A 35 6.733 20.024 -17.892 1.00 54.33 O ATOM 644 CB LYS A 35 5.163 19.726 -15.627 1.00 33.55 C ATOM 645 CG LYS A 35 5.752 21.080 -15.271 1.00 32.14 C ATOM 646 CD LYS A 35 4.850 21.848 -14.319 1.00 73.32 C ATOM 647 CE LYS A 35 3.631 22.408 -15.036 1.00 12.30 C ATOM 648 NZ LYS A 35 3.432 23.854 -14.742 1.00 34.34 N ATOM 0 H LYS A 35 7.896 18.749 -14.723 1.00 33.42 H new ATOM 0 HA LYS A 35 5.716 17.777 -16.347 1.00 22.23 H new ATOM 0 HB2 LYS A 35 4.486 19.845 -16.473 1.00 33.55 H new ATOM 0 HB3 LYS A 35 4.566 19.367 -14.789 1.00 33.55 H new ATOM 0 HG2 LYS A 35 6.732 20.943 -14.814 1.00 32.14 H new ATOM 0 HG3 LYS A 35 5.903 21.662 -16.180 1.00 32.14 H new ATOM 0 HD2 LYS A 35 4.528 21.191 -13.511 1.00 73.32 H new ATOM 0 HD3 LYS A 35 5.411 22.663 -13.862 1.00 73.32 H new ATOM 0 HE2 LYS A 35 3.746 22.268 -16.111 1.00 12.30 H new ATOM 0 HE3 LYS A 35 2.744 21.850 -14.735 1.00 12.30 H new ATOM 0 HZ1 LYS A 35 2.592 24.199 -15.249 1.00 34.34 H new ATOM 0 HZ2 LYS A 35 3.297 23.985 -13.719 1.00 34.34 H new ATOM 0 HZ3 LYS A 35 4.268 24.390 -15.053 1.00 34.34 H new ATOM 662 N LYS A 36 8.376 18.722 -17.079 1.00 51.34 N ATOM 663 CA LYS A 36 9.354 19.144 -18.074 1.00 61.42 C ATOM 664 C LYS A 36 9.926 17.942 -18.819 1.00 73.42 C ATOM 665 O LYS A 36 9.182 17.103 -19.327 1.00 52.03 O ATOM 666 CB LYS A 36 10.485 19.930 -17.408 1.00 2.11 C ATOM 667 CG LYS A 36 11.152 19.183 -16.266 1.00 23.12 C ATOM 668 CD LYS A 36 11.158 20.007 -14.989 1.00 61.20 C ATOM 669 CE LYS A 36 12.376 20.914 -14.916 1.00 3.14 C ATOM 670 NZ LYS A 36 13.231 20.601 -13.737 1.00 12.24 N ATOM 0 H LYS A 36 8.727 18.040 -16.407 1.00 51.34 H new ATOM 0 HA LYS A 36 8.848 19.788 -18.793 1.00 61.42 H new ATOM 0 HB2 LYS A 36 11.236 20.176 -18.158 1.00 2.11 H new ATOM 0 HB3 LYS A 36 10.089 20.873 -17.032 1.00 2.11 H new ATOM 0 HG2 LYS A 36 10.630 18.243 -16.091 1.00 23.12 H new ATOM 0 HG3 LYS A 36 12.176 18.932 -16.543 1.00 23.12 H new ATOM 0 HD2 LYS A 36 10.251 20.610 -14.939 1.00 61.20 H new ATOM 0 HD3 LYS A 36 11.146 19.342 -14.126 1.00 61.20 H new ATOM 0 HE2 LYS A 36 12.963 20.808 -15.828 1.00 3.14 H new ATOM 0 HE3 LYS A 36 12.052 21.953 -14.864 1.00 3.14 H new ATOM 0 HZ1 LYS A 36 14.051 21.241 -13.723 1.00 12.24 H new ATOM 0 HZ2 LYS A 36 12.679 20.726 -12.865 1.00 12.24 H new ATOM 0 HZ3 LYS A 36 13.561 19.617 -13.799 1.00 12.24 H new TER 684 LYS A 36