USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -36:sc= 0.757 USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-1.1) 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 -174:sc= 0 (180deg=-0.0137) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -150:sc= 0 (180deg=-0.0024) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.692 -31.033 4.947 1.00 13.55 N ATOM 2 CA LYS A 1 2.250 -29.938 4.090 1.00 61.30 C ATOM 3 C LYS A 1 1.102 -29.170 4.738 1.00 43.14 C ATOM 4 O LYS A 1 0.144 -29.764 5.232 1.00 52.40 O ATOM 5 CB LYS A 1 1.812 -30.477 2.726 1.00 20.31 C ATOM 6 CG LYS A 1 1.149 -29.433 1.844 1.00 33.31 C ATOM 7 CD LYS A 1 1.425 -29.690 0.373 1.00 61.52 C ATOM 8 CE LYS A 1 1.764 -28.404 -0.365 1.00 14.05 C ATOM 9 NZ LYS A 1 3.199 -28.036 -0.206 1.00 54.30 N ATOM 0 H1 LYS A 1 3.473 -31.541 4.486 1.00 13.55 H new ATOM 0 H2 LYS A 1 3.017 -30.651 5.858 1.00 13.55 H new ATOM 0 H3 LYS A 1 1.901 -31.688 5.109 1.00 13.55 H new ATOM 0 HA LYS A 1 3.088 -29.255 3.952 1.00 61.30 H new ATOM 0 HB2 LYS A 1 2.682 -30.879 2.207 1.00 20.31 H new ATOM 0 HB3 LYS A 1 1.120 -31.305 2.877 1.00 20.31 H new ATOM 0 HG2 LYS A 1 0.073 -29.437 2.019 1.00 33.31 H new ATOM 0 HG3 LYS A 1 1.512 -28.442 2.116 1.00 33.31 H new ATOM 0 HD2 LYS A 1 2.250 -30.395 0.275 1.00 61.52 H new ATOM 0 HD3 LYS A 1 0.552 -30.155 -0.086 1.00 61.52 H new ATOM 0 HE2 LYS A 1 1.534 -28.521 -1.424 1.00 14.05 H new ATOM 0 HE3 LYS A 1 1.138 -27.594 0.009 1.00 14.05 H new ATOM 0 HZ1 LYS A 1 3.391 -27.154 -0.723 1.00 54.30 H new ATOM 0 HZ2 LYS A 1 3.413 -27.899 0.803 1.00 54.30 H new ATOM 0 HZ3 LYS A 1 3.797 -28.797 -0.586 1.00 54.30 H new ATOM 23 N LYS A 2 1.206 -27.845 4.730 1.00 51.13 N ATOM 24 CA LYS A 2 0.176 -26.993 5.313 1.00 23.25 C ATOM 25 C LYS A 2 -0.991 -26.812 4.348 1.00 32.11 C ATOM 26 O LYS A 2 -0.860 -27.051 3.147 1.00 55.52 O ATOM 27 CB LYS A 2 0.762 -25.629 5.682 1.00 21.03 C ATOM 28 CG LYS A 2 1.247 -25.545 7.119 1.00 2.41 C ATOM 29 CD LYS A 2 2.542 -24.758 7.225 1.00 3.44 C ATOM 30 CE LYS A 2 3.005 -24.637 8.669 1.00 51.22 C ATOM 31 NZ LYS A 2 3.697 -25.871 9.135 1.00 52.32 N ATOM 0 H LYS A 2 1.993 -27.338 4.326 1.00 51.13 H new ATOM 0 HA LYS A 2 -0.194 -27.479 6.216 1.00 23.25 H new ATOM 0 HB2 LYS A 2 1.593 -25.407 5.013 1.00 21.03 H new ATOM 0 HB3 LYS A 2 0.006 -24.861 5.517 1.00 21.03 H new ATOM 0 HG2 LYS A 2 0.482 -25.073 7.735 1.00 2.41 H new ATOM 0 HG3 LYS A 2 1.398 -26.550 7.512 1.00 2.41 H new ATOM 0 HD2 LYS A 2 3.316 -25.248 6.634 1.00 3.44 H new ATOM 0 HD3 LYS A 2 2.400 -23.763 6.803 1.00 3.44 H new ATOM 0 HE2 LYS A 2 3.678 -23.785 8.764 1.00 51.22 H new ATOM 0 HE3 LYS A 2 2.146 -24.438 9.310 1.00 51.22 H new ATOM 0 HZ1 LYS A 2 3.997 -25.749 10.123 1.00 52.32 H new ATOM 0 HZ2 LYS A 2 3.047 -26.680 9.068 1.00 52.32 H new ATOM 0 HZ3 LYS A 2 4.531 -26.047 8.539 1.00 52.32 H new ATOM 45 N LYS A 3 -2.133 -26.388 4.880 1.00 62.13 N ATOM 46 CA LYS A 3 -3.323 -26.172 4.067 1.00 71.53 C ATOM 47 C LYS A 3 -3.281 -24.804 3.393 1.00 5.32 C ATOM 48 O LYS A 3 -2.371 -24.009 3.633 1.00 23.44 O ATOM 49 CB LYS A 3 -4.583 -26.290 4.927 1.00 12.35 C ATOM 50 CG LYS A 3 -4.795 -25.108 5.859 1.00 63.24 C ATOM 51 CD LYS A 3 -5.010 -25.561 7.294 1.00 61.43 C ATOM 52 CE LYS A 3 -4.609 -24.480 8.285 1.00 45.32 C ATOM 53 NZ LYS A 3 -5.603 -24.339 9.385 1.00 72.05 N ATOM 0 H LYS A 3 -2.259 -26.187 5.872 1.00 62.13 H new ATOM 0 HA LYS A 3 -3.347 -26.939 3.293 1.00 71.53 H new ATOM 0 HB2 LYS A 3 -5.451 -26.388 4.274 1.00 12.35 H new ATOM 0 HB3 LYS A 3 -4.525 -27.203 5.519 1.00 12.35 H new ATOM 0 HG2 LYS A 3 -3.930 -24.446 5.811 1.00 63.24 H new ATOM 0 HG3 LYS A 3 -5.657 -24.531 5.526 1.00 63.24 H new ATOM 0 HD2 LYS A 3 -6.058 -25.821 7.442 1.00 61.43 H new ATOM 0 HD3 LYS A 3 -4.428 -26.463 7.483 1.00 61.43 H new ATOM 0 HE2 LYS A 3 -3.632 -24.718 8.706 1.00 45.32 H new ATOM 0 HE3 LYS A 3 -4.508 -23.528 7.763 1.00 45.32 H new ATOM 0 HZ1 LYS A 3 -5.293 -23.592 10.039 1.00 72.05 H new ATOM 0 HZ2 LYS A 3 -6.529 -24.087 8.985 1.00 72.05 H new ATOM 0 HZ3 LYS A 3 -5.681 -25.239 9.900 1.00 72.05 H new ATOM 67 N LYS A 4 -4.271 -24.534 2.549 1.00 20.50 N ATOM 68 CA LYS A 4 -4.349 -23.262 1.842 1.00 54.33 C ATOM 69 C LYS A 4 -5.352 -22.328 2.512 1.00 70.20 C ATOM 70 O LYS A 4 -6.536 -22.650 2.625 1.00 65.44 O ATOM 71 CB LYS A 4 -4.745 -23.489 0.381 1.00 23.21 C ATOM 72 CG LYS A 4 -3.691 -24.229 -0.425 1.00 71.00 C ATOM 73 CD LYS A 4 -3.413 -23.536 -1.749 1.00 73.20 C ATOM 74 CE LYS A 4 -2.186 -22.642 -1.663 1.00 11.42 C ATOM 75 NZ LYS A 4 -2.554 -21.203 -1.561 1.00 52.44 N ATOM 0 H LYS A 4 -5.031 -25.180 2.338 1.00 20.50 H new ATOM 0 HA LYS A 4 -3.365 -22.795 1.876 1.00 54.33 H new ATOM 0 HB2 LYS A 4 -5.677 -24.053 0.349 1.00 23.21 H new ATOM 0 HB3 LYS A 4 -4.939 -22.525 -0.089 1.00 23.21 H new ATOM 0 HG2 LYS A 4 -2.769 -24.294 0.153 1.00 71.00 H new ATOM 0 HG3 LYS A 4 -4.024 -25.250 -0.611 1.00 71.00 H new ATOM 0 HD2 LYS A 4 -3.266 -24.284 -2.528 1.00 73.20 H new ATOM 0 HD3 LYS A 4 -4.279 -22.940 -2.038 1.00 73.20 H new ATOM 0 HE2 LYS A 4 -1.589 -22.927 -0.796 1.00 11.42 H new ATOM 0 HE3 LYS A 4 -1.562 -22.796 -2.544 1.00 11.42 H new ATOM 0 HZ1 LYS A 4 -1.690 -20.627 -1.504 1.00 52.44 H new ATOM 0 HZ2 LYS A 4 -3.102 -20.924 -2.400 1.00 52.44 H new ATOM 0 HZ3 LYS A 4 -3.128 -21.051 -0.707 1.00 52.44 H new ATOM 89 N ASP A 5 -4.874 -21.170 2.954 1.00 63.04 N ATOM 90 CA ASP A 5 -5.730 -20.189 3.609 1.00 2.35 C ATOM 91 C ASP A 5 -5.476 -18.790 3.055 1.00 13.31 C ATOM 92 O ASP A 5 -4.413 -18.208 3.271 1.00 52.43 O ATOM 93 CB ASP A 5 -5.493 -20.203 5.120 1.00 2.42 C ATOM 94 CG ASP A 5 -4.020 -20.278 5.475 1.00 22.20 C ATOM 95 OD1 ASP A 5 -3.359 -19.218 5.490 1.00 31.42 O ATOM 96 OD2 ASP A 5 -3.529 -21.396 5.735 1.00 32.42 O ATOM 0 H ASP A 5 -3.897 -20.888 2.870 1.00 63.04 H new ATOM 0 HA ASP A 5 -6.767 -20.457 3.409 1.00 2.35 H new ATOM 0 HB2 ASP A 5 -5.925 -19.304 5.561 1.00 2.42 H new ATOM 0 HB3 ASP A 5 -6.013 -21.055 5.559 1.00 2.42 H new ATOM 101 N LYS A 6 -6.460 -18.257 2.338 1.00 13.40 N ATOM 102 CA LYS A 6 -6.345 -16.926 1.753 1.00 42.31 C ATOM 103 C LYS A 6 -6.687 -15.849 2.777 1.00 33.04 C ATOM 104 O LYS A 6 -6.104 -14.765 2.770 1.00 5.02 O ATOM 105 CB LYS A 6 -7.267 -16.800 0.538 1.00 60.22 C ATOM 106 CG LYS A 6 -8.736 -17.003 0.866 1.00 54.15 C ATOM 107 CD LYS A 6 -9.491 -15.684 0.887 1.00 3.33 C ATOM 108 CE LYS A 6 -10.107 -15.372 -0.468 1.00 11.33 C ATOM 109 NZ LYS A 6 -10.340 -13.912 -0.648 1.00 0.01 N ATOM 0 H LYS A 6 -7.346 -18.726 2.148 1.00 13.40 H new ATOM 0 HA LYS A 6 -5.312 -16.785 1.435 1.00 42.31 H new ATOM 0 HB2 LYS A 6 -7.136 -15.814 0.093 1.00 60.22 H new ATOM 0 HB3 LYS A 6 -6.967 -17.531 -0.213 1.00 60.22 H new ATOM 0 HG2 LYS A 6 -9.185 -17.669 0.129 1.00 54.15 H new ATOM 0 HG3 LYS A 6 -8.829 -17.492 1.836 1.00 54.15 H new ATOM 0 HD2 LYS A 6 -10.275 -15.724 1.643 1.00 3.33 H new ATOM 0 HD3 LYS A 6 -8.813 -14.880 1.173 1.00 3.33 H new ATOM 0 HE2 LYS A 6 -9.450 -15.735 -1.258 1.00 11.33 H new ATOM 0 HE3 LYS A 6 -11.052 -15.906 -0.569 1.00 11.33 H new ATOM 0 HZ1 LYS A 6 -10.761 -13.740 -1.584 1.00 0.01 H new ATOM 0 HZ2 LYS A 6 -10.987 -13.570 0.091 1.00 0.01 H new ATOM 0 HZ3 LYS A 6 -9.435 -13.405 -0.577 1.00 0.01 H new ATOM 123 N TRP A 7 -7.634 -16.155 3.657 1.00 43.03 N ATOM 124 CA TRP A 7 -8.052 -15.213 4.689 1.00 42.32 C ATOM 125 C TRP A 7 -6.908 -14.919 5.653 1.00 45.03 C ATOM 126 O TRP A 7 -6.530 -13.765 5.849 1.00 42.34 O ATOM 127 CB TRP A 7 -9.253 -15.765 5.457 1.00 74.41 C ATOM 128 CG TRP A 7 -10.513 -15.797 4.645 1.00 10.12 C ATOM 129 CD1 TRP A 7 -11.335 -16.870 4.450 1.00 31.03 C ATOM 130 CD2 TRP A 7 -11.093 -14.708 3.920 1.00 52.53 C ATOM 131 NE1 TRP A 7 -12.390 -16.514 3.647 1.00 51.35 N ATOM 132 CE2 TRP A 7 -12.266 -15.192 3.308 1.00 4.34 C ATOM 133 CE3 TRP A 7 -10.737 -13.370 3.729 1.00 32.44 C ATOM 134 CZ2 TRP A 7 -13.081 -14.384 2.520 1.00 31.52 C ATOM 135 CZ3 TRP A 7 -11.547 -12.570 2.946 1.00 55.10 C ATOM 136 CH2 TRP A 7 -12.709 -13.079 2.350 1.00 64.03 C ATOM 0 H TRP A 7 -8.127 -17.048 3.676 1.00 43.03 H new ATOM 0 HA TRP A 7 -8.339 -14.282 4.201 1.00 42.32 H new ATOM 0 HB2 TRP A 7 -9.024 -16.774 5.799 1.00 74.41 H new ATOM 0 HB3 TRP A 7 -9.418 -15.157 6.346 1.00 74.41 H new ATOM 0 HD1 TRP A 7 -11.178 -17.854 4.866 1.00 31.03 H new ATOM 0 HE1 TRP A 7 -13.144 -17.133 3.351 1.00 51.35 H new ATOM 0 HE3 TRP A 7 -9.844 -12.968 4.185 1.00 32.44 H new ATOM 0 HZ2 TRP A 7 -13.976 -14.774 2.059 1.00 31.52 H new ATOM 0 HZ3 TRP A 7 -11.280 -11.535 2.791 1.00 55.10 H new ATOM 0 HH2 TRP A 7 -13.322 -12.428 1.745 1.00 64.03 H new ATOM 147 N ALA A 8 -6.359 -15.971 6.253 1.00 55.35 N ATOM 148 CA ALA A 8 -5.257 -15.825 7.195 1.00 21.43 C ATOM 149 C ALA A 8 -4.098 -15.055 6.570 1.00 74.24 C ATOM 150 O ALA A 8 -3.450 -14.245 7.232 1.00 75.24 O ATOM 151 CB ALA A 8 -4.788 -17.191 7.673 1.00 25.14 C ATOM 0 H ALA A 8 -6.660 -16.934 6.103 1.00 55.35 H new ATOM 0 HA ALA A 8 -5.617 -15.255 8.052 1.00 21.43 H new ATOM 0 HB1 ALA A 8 -3.964 -17.067 8.376 1.00 25.14 H new ATOM 0 HB2 ALA A 8 -5.612 -17.707 8.166 1.00 25.14 H new ATOM 0 HB3 ALA A 8 -4.451 -17.779 6.819 1.00 25.14 H new ATOM 157 N SER A 9 -3.844 -15.313 5.291 1.00 31.43 N ATOM 158 CA SER A 9 -2.761 -14.648 4.578 1.00 62.45 C ATOM 159 C SER A 9 -3.108 -13.187 4.304 1.00 22.24 C ATOM 160 O SER A 9 -2.222 -12.341 4.173 1.00 42.43 O ATOM 161 CB SER A 9 -2.470 -15.370 3.260 1.00 21.21 C ATOM 162 OG SER A 9 -1.354 -16.234 3.388 1.00 0.04 O ATOM 0 H SER A 9 -4.374 -15.978 4.728 1.00 31.43 H new ATOM 0 HA SER A 9 -1.871 -14.681 5.207 1.00 62.45 H new ATOM 0 HB2 SER A 9 -3.345 -15.944 2.955 1.00 21.21 H new ATOM 0 HB3 SER A 9 -2.279 -14.638 2.475 1.00 21.21 H new ATOM 0 HG SER A 9 -1.190 -16.685 2.533 1.00 0.04 H new ATOM 168 N LEU A 10 -4.401 -12.899 4.219 1.00 20.42 N ATOM 169 CA LEU A 10 -4.867 -11.541 3.961 1.00 32.04 C ATOM 170 C LEU A 10 -4.286 -10.563 4.978 1.00 22.43 C ATOM 171 O LEU A 10 -4.085 -9.387 4.677 1.00 2.22 O ATOM 172 CB LEU A 10 -6.395 -11.488 4.001 1.00 34.34 C ATOM 173 CG LEU A 10 -7.043 -10.284 3.319 1.00 75.53 C ATOM 174 CD1 LEU A 10 -8.505 -10.570 3.009 1.00 42.33 C ATOM 175 CD2 LEU A 10 -6.914 -9.043 4.190 1.00 34.00 C ATOM 0 H LEU A 10 -5.146 -13.587 4.325 1.00 20.42 H new ATOM 0 HA LEU A 10 -4.526 -11.249 2.968 1.00 32.04 H new ATOM 0 HB2 LEU A 10 -6.782 -12.395 3.537 1.00 34.34 H new ATOM 0 HB3 LEU A 10 -6.712 -11.503 5.044 1.00 34.34 H new ATOM 0 HG LEU A 10 -6.522 -10.099 2.380 1.00 75.53 H new ATOM 0 HD11 LEU A 10 -8.951 -9.702 2.524 1.00 42.33 H new ATOM 0 HD12 LEU A 10 -8.574 -11.432 2.346 1.00 42.33 H new ATOM 0 HD13 LEU A 10 -9.039 -10.781 3.936 1.00 42.33 H new ATOM 0 HD21 LEU A 10 -7.381 -8.196 3.688 1.00 34.00 H new ATOM 0 HD22 LEU A 10 -7.409 -9.216 5.146 1.00 34.00 H new ATOM 0 HD23 LEU A 10 -5.859 -8.827 4.361 1.00 34.00 H new ATOM 187 N TRP A 11 -4.016 -11.060 6.180 1.00 52.35 N ATOM 188 CA TRP A 11 -3.456 -10.230 7.240 1.00 23.13 C ATOM 189 C TRP A 11 -1.981 -9.938 6.981 1.00 35.13 C ATOM 190 O TRP A 11 -1.478 -8.874 7.339 1.00 33.30 O ATOM 191 CB TRP A 11 -3.621 -10.920 8.596 1.00 44.12 C ATOM 192 CG TRP A 11 -4.931 -11.632 8.744 1.00 30.40 C ATOM 193 CD1 TRP A 11 -5.143 -12.842 9.342 1.00 0.32 C ATOM 194 CD2 TRP A 11 -6.209 -11.181 8.284 1.00 70.20 C ATOM 195 NE1 TRP A 11 -6.476 -13.169 9.281 1.00 51.21 N ATOM 196 CE2 TRP A 11 -7.151 -12.166 8.637 1.00 14.14 C ATOM 197 CE3 TRP A 11 -6.650 -10.039 7.609 1.00 60.53 C ATOM 198 CZ2 TRP A 11 -8.506 -12.043 8.337 1.00 11.13 C ATOM 199 CZ3 TRP A 11 -7.994 -9.918 7.312 1.00 75.31 C ATOM 200 CH2 TRP A 11 -8.909 -10.915 7.676 1.00 54.51 C ATOM 0 H TRP A 11 -4.176 -12.032 6.444 1.00 52.35 H new ATOM 0 HA TRP A 11 -3.998 -9.284 7.252 1.00 23.13 H new ATOM 0 HB2 TRP A 11 -2.810 -11.635 8.733 1.00 44.12 H new ATOM 0 HB3 TRP A 11 -3.528 -10.177 9.388 1.00 44.12 H new ATOM 0 HD1 TRP A 11 -4.376 -13.452 9.796 1.00 0.32 H new ATOM 0 HE1 TRP A 11 -6.895 -14.021 9.655 1.00 51.21 H new ATOM 0 HE3 TRP A 11 -5.953 -9.265 7.325 1.00 60.53 H new ATOM 0 HZ2 TRP A 11 -9.213 -12.810 8.616 1.00 11.13 H new ATOM 0 HZ3 TRP A 11 -8.345 -9.040 6.790 1.00 75.31 H new ATOM 0 HH2 TRP A 11 -9.953 -10.790 7.430 1.00 54.51 H new ATOM 211 N ASN A 12 -1.295 -10.890 6.357 1.00 11.43 N ATOM 212 CA ASN A 12 0.122 -10.733 6.050 1.00 10.43 C ATOM 213 C ASN A 12 0.314 -10.005 4.724 1.00 64.21 C ATOM 214 O ASN A 12 1.356 -9.392 4.485 1.00 33.55 O ATOM 215 CB ASN A 12 0.808 -12.100 5.999 1.00 20.11 C ATOM 216 CG ASN A 12 1.012 -12.697 7.379 1.00 52.32 C ATOM 217 OD1 ASN A 12 2.099 -12.612 7.949 1.00 24.12 O ATOM 218 ND2 ASN A 12 -0.036 -13.304 7.921 1.00 14.01 N ATOM 0 H ASN A 12 -1.697 -11.777 6.054 1.00 11.43 H new ATOM 0 HA ASN A 12 0.576 -10.135 6.841 1.00 10.43 H new ATOM 0 HB2 ASN A 12 0.208 -12.782 5.396 1.00 20.11 H new ATOM 0 HB3 ASN A 12 1.773 -12.001 5.503 1.00 20.11 H new ATOM 0 HD21 ASN A 12 0.041 -13.724 8.847 1.00 14.01 H new ATOM 0 HD22 ASN A 12 -0.918 -13.350 7.411 1.00 14.01 H new ATOM 225 N TRP A 13 -0.695 -10.075 3.865 1.00 13.21 N ATOM 226 CA TRP A 13 -0.637 -9.422 2.562 1.00 34.21 C ATOM 227 C TRP A 13 -1.069 -7.963 2.665 1.00 74.10 C ATOM 228 O TRP A 13 -0.320 -7.057 2.299 1.00 61.13 O ATOM 229 CB TRP A 13 -1.526 -10.159 1.559 1.00 32.30 C ATOM 230 CG TRP A 13 -1.687 -9.430 0.260 1.00 64.43 C ATOM 231 CD1 TRP A 13 -0.691 -9.044 -0.592 1.00 52.41 C ATOM 232 CD2 TRP A 13 -2.916 -8.999 -0.335 1.00 72.11 C ATOM 233 NE1 TRP A 13 -1.228 -8.399 -1.680 1.00 53.21 N ATOM 234 CE2 TRP A 13 -2.591 -8.359 -1.546 1.00 43.25 C ATOM 235 CE3 TRP A 13 -4.260 -9.094 0.038 1.00 62.15 C ATOM 236 CZ2 TRP A 13 -3.560 -7.816 -2.384 1.00 72.15 C ATOM 237 CZ3 TRP A 13 -5.221 -8.555 -0.796 1.00 12.42 C ATOM 238 CH2 TRP A 13 -4.868 -7.922 -1.995 1.00 73.50 C ATOM 0 H TRP A 13 -1.564 -10.577 4.047 1.00 13.21 H new ATOM 0 HA TRP A 13 0.395 -9.453 2.214 1.00 34.21 H new ATOM 0 HB2 TRP A 13 -1.102 -11.144 1.364 1.00 32.30 H new ATOM 0 HB3 TRP A 13 -2.509 -10.317 2.003 1.00 32.30 H new ATOM 0 HD1 TRP A 13 0.363 -9.220 -0.434 1.00 52.41 H new ATOM 0 HE1 TRP A 13 -0.698 -8.013 -2.461 1.00 53.21 H new ATOM 0 HE3 TRP A 13 -4.542 -9.580 0.961 1.00 62.15 H new ATOM 0 HZ2 TRP A 13 -3.290 -7.328 -3.309 1.00 72.15 H new ATOM 0 HZ3 TRP A 13 -6.263 -8.623 -0.519 1.00 12.42 H new ATOM 0 HH2 TRP A 13 -5.643 -7.510 -2.624 1.00 73.50 H new ATOM 249 N PHE A 14 -2.280 -7.742 3.166 1.00 31.21 N ATOM 250 CA PHE A 14 -2.810 -6.393 3.316 1.00 15.44 C ATOM 251 C PHE A 14 -1.871 -5.528 4.153 1.00 31.41 C ATOM 252 O PHE A 14 -1.796 -4.314 3.966 1.00 64.52 O ATOM 253 CB PHE A 14 -4.195 -6.436 3.965 1.00 53.45 C ATOM 254 CG PHE A 14 -4.772 -5.076 4.239 1.00 1.53 C ATOM 255 CD1 PHE A 14 -4.903 -4.146 3.221 1.00 61.01 C ATOM 256 CD2 PHE A 14 -5.181 -4.727 5.516 1.00 34.21 C ATOM 257 CE1 PHE A 14 -5.432 -2.894 3.471 1.00 62.10 C ATOM 258 CE2 PHE A 14 -5.712 -3.477 5.772 1.00 41.11 C ATOM 259 CZ PHE A 14 -5.838 -2.560 4.748 1.00 52.53 C ATOM 0 H PHE A 14 -2.912 -8.480 3.475 1.00 31.21 H new ATOM 0 HA PHE A 14 -2.894 -5.951 2.323 1.00 15.44 H new ATOM 0 HB2 PHE A 14 -4.875 -6.986 3.315 1.00 53.45 H new ATOM 0 HB3 PHE A 14 -4.131 -6.990 4.901 1.00 53.45 H new ATOM 0 HD1 PHE A 14 -4.588 -4.402 2.220 1.00 61.01 H new ATOM 0 HD2 PHE A 14 -5.084 -5.440 6.321 1.00 34.21 H new ATOM 0 HE1 PHE A 14 -5.528 -2.178 2.669 1.00 62.10 H new ATOM 0 HE2 PHE A 14 -6.028 -3.218 6.772 1.00 41.11 H new ATOM 0 HZ PHE A 14 -6.253 -1.583 4.945 1.00 52.53 H new ATOM 269 N ASP A 15 -1.159 -6.165 5.077 1.00 41.45 N ATOM 270 CA ASP A 15 -0.224 -5.455 5.943 1.00 65.41 C ATOM 271 C ASP A 15 0.864 -4.769 5.122 1.00 20.51 C ATOM 272 O ASP A 15 1.405 -3.741 5.527 1.00 55.53 O ATOM 273 CB ASP A 15 0.409 -6.421 6.945 1.00 22.32 C ATOM 274 CG ASP A 15 -0.099 -6.206 8.357 1.00 11.22 C ATOM 275 OD1 ASP A 15 -1.247 -5.738 8.509 1.00 33.32 O ATOM 276 OD2 ASP A 15 0.651 -6.503 9.310 1.00 30.55 O ATOM 0 H ASP A 15 -1.211 -7.170 5.245 1.00 41.45 H new ATOM 0 HA ASP A 15 -0.779 -4.691 6.487 1.00 65.41 H new ATOM 0 HB2 ASP A 15 0.200 -7.446 6.639 1.00 22.32 H new ATOM 0 HB3 ASP A 15 1.492 -6.298 6.929 1.00 22.32 H new ATOM 281 N ILE A 16 1.181 -5.348 3.968 1.00 64.43 N ATOM 282 CA ILE A 16 2.204 -4.792 3.091 1.00 34.45 C ATOM 283 C ILE A 16 1.659 -3.618 2.285 1.00 71.00 C ATOM 284 O ILE A 16 2.411 -2.741 1.858 1.00 33.01 O ATOM 285 CB ILE A 16 2.752 -5.856 2.122 1.00 43.15 C ATOM 286 CG1 ILE A 16 3.225 -7.088 2.895 1.00 22.25 C ATOM 287 CG2 ILE A 16 3.886 -5.279 1.288 1.00 1.32 C ATOM 288 CD1 ILE A 16 3.648 -8.236 2.005 1.00 45.11 C ATOM 0 H ILE A 16 0.744 -6.201 3.619 1.00 64.43 H new ATOM 0 HA ILE A 16 3.014 -4.444 3.732 1.00 34.45 H new ATOM 0 HB ILE A 16 1.950 -6.160 1.449 1.00 43.15 H new ATOM 0 HG12 ILE A 16 4.062 -6.807 3.533 1.00 22.25 H new ATOM 0 HG13 ILE A 16 2.423 -7.425 3.552 1.00 22.25 H new ATOM 0 HG21 ILE A 16 4.263 -6.043 0.608 1.00 1.32 H new ATOM 0 HG22 ILE A 16 3.518 -4.430 0.712 1.00 1.32 H new ATOM 0 HG23 ILE A 16 4.690 -4.950 1.946 1.00 1.32 H new ATOM 0 HD11 ILE A 16 3.971 -9.075 2.622 1.00 45.11 H new ATOM 0 HD12 ILE A 16 2.807 -8.545 1.385 1.00 45.11 H new ATOM 0 HD13 ILE A 16 4.472 -7.917 1.366 1.00 45.11 H new ATOM 300 N THR A 17 0.346 -3.606 2.081 1.00 33.44 N ATOM 301 CA THR A 17 -0.301 -2.540 1.328 1.00 0.01 C ATOM 302 C THR A 17 -0.630 -1.353 2.226 1.00 34.40 C ATOM 303 O THR A 17 -0.892 -0.252 1.744 1.00 35.05 O ATOM 304 CB THR A 17 -1.596 -3.033 0.654 1.00 31.24 C ATOM 305 OG1 THR A 17 -2.623 -3.210 1.636 1.00 42.20 O ATOM 306 CG2 THR A 17 -1.358 -4.344 -0.080 1.00 21.00 C ATOM 0 H THR A 17 -0.291 -4.324 2.427 1.00 33.44 H new ATOM 0 HA THR A 17 0.404 -2.226 0.558 1.00 0.01 H new ATOM 0 HB THR A 17 -1.912 -2.281 -0.070 1.00 31.24 H new ATOM 0 HG1 THR A 17 -2.226 -3.539 2.469 1.00 42.20 H new ATOM 0 HG21 THR A 17 -2.286 -4.673 -0.548 1.00 21.00 H new ATOM 0 HG22 THR A 17 -0.597 -4.199 -0.846 1.00 21.00 H new ATOM 0 HG23 THR A 17 -1.021 -5.101 0.628 1.00 21.00 H new ATOM 314 N ASN A 18 -0.614 -1.585 3.535 1.00 13.43 N ATOM 315 CA ASN A 18 -0.911 -0.534 4.501 1.00 22.05 C ATOM 316 C ASN A 18 -0.074 0.712 4.224 1.00 10.03 C ATOM 317 O ASN A 18 -0.611 1.804 4.039 1.00 52.03 O ATOM 318 CB ASN A 18 -0.648 -1.031 5.924 1.00 34.30 C ATOM 319 CG ASN A 18 -1.475 -0.290 6.958 1.00 63.13 C ATOM 320 OD1 ASN A 18 -1.909 0.839 6.727 1.00 12.12 O ATOM 321 ND2 ASN A 18 -1.696 -0.924 8.103 1.00 52.23 N ATOM 0 H ASN A 18 -0.399 -2.491 3.951 1.00 13.43 H new ATOM 0 HA ASN A 18 -1.965 -0.272 4.403 1.00 22.05 H new ATOM 0 HB2 ASN A 18 -0.870 -2.097 5.981 1.00 34.30 H new ATOM 0 HB3 ASN A 18 0.410 -0.914 6.157 1.00 34.30 H new ATOM 0 HD21 ASN A 18 -2.246 -0.476 8.836 1.00 52.23 H new ATOM 0 HD22 ASN A 18 -1.316 -1.859 8.250 1.00 52.23 H new ATOM 328 N TRP A 19 1.242 0.539 4.197 1.00 72.40 N ATOM 329 CA TRP A 19 2.153 1.650 3.942 1.00 72.42 C ATOM 330 C TRP A 19 2.265 1.929 2.447 1.00 24.13 C ATOM 331 O TRP A 19 2.468 3.071 2.033 1.00 65.32 O ATOM 332 CB TRP A 19 3.536 1.345 4.522 1.00 53.24 C ATOM 333 CG TRP A 19 4.336 0.396 3.683 1.00 22.02 C ATOM 334 CD1 TRP A 19 4.016 -0.895 3.374 1.00 70.11 C ATOM 335 CD2 TRP A 19 5.591 0.664 3.047 1.00 34.34 C ATOM 336 NE1 TRP A 19 4.996 -1.446 2.584 1.00 1.04 N ATOM 337 CE2 TRP A 19 5.972 -0.510 2.369 1.00 24.13 C ATOM 338 CE3 TRP A 19 6.428 1.781 2.983 1.00 31.20 C ATOM 339 CZ2 TRP A 19 7.155 -0.597 1.639 1.00 73.13 C ATOM 340 CZ3 TRP A 19 7.601 1.693 2.258 1.00 42.44 C ATOM 341 CH2 TRP A 19 7.955 0.512 1.592 1.00 0.33 C ATOM 0 H TRP A 19 1.702 -0.358 4.348 1.00 72.40 H new ATOM 0 HA TRP A 19 1.750 2.538 4.429 1.00 72.42 H new ATOM 0 HB2 TRP A 19 4.090 2.277 4.631 1.00 53.24 H new ATOM 0 HB3 TRP A 19 3.419 0.925 5.521 1.00 53.24 H new ATOM 0 HD1 TRP A 19 3.124 -1.408 3.702 1.00 70.11 H new ATOM 0 HE1 TRP A 19 4.996 -2.398 2.217 1.00 1.04 H new ATOM 0 HE3 TRP A 19 6.163 2.696 3.491 1.00 31.20 H new ATOM 0 HZ2 TRP A 19 7.431 -1.508 1.128 1.00 73.13 H new ATOM 0 HZ3 TRP A 19 8.257 2.550 2.204 1.00 42.44 H new ATOM 0 HH2 TRP A 19 8.877 0.476 1.031 1.00 0.33 H new ATOM 352 N LEU A 20 2.134 0.880 1.642 1.00 54.12 N ATOM 353 CA LEU A 20 2.221 1.012 0.192 1.00 53.51 C ATOM 354 C LEU A 20 1.141 1.954 -0.334 1.00 22.05 C ATOM 355 O LEU A 20 1.258 2.494 -1.434 1.00 10.42 O ATOM 356 CB LEU A 20 2.087 -0.357 -0.475 1.00 22.23 C ATOM 357 CG LEU A 20 3.230 -0.765 -1.404 1.00 72.23 C ATOM 358 CD1 LEU A 20 2.911 -2.082 -2.096 1.00 60.34 C ATOM 359 CD2 LEU A 20 3.498 0.327 -2.430 1.00 24.41 C ATOM 0 H LEU A 20 1.967 -0.072 1.969 1.00 54.12 H new ATOM 0 HA LEU A 20 3.196 1.433 -0.051 1.00 53.51 H new ATOM 0 HB2 LEU A 20 1.993 -1.112 0.306 1.00 22.23 H new ATOM 0 HB3 LEU A 20 1.159 -0.372 -1.046 1.00 22.23 H new ATOM 0 HG LEU A 20 4.130 -0.902 -0.804 1.00 72.23 H new ATOM 0 HD11 LEU A 20 3.736 -2.357 -2.753 1.00 60.34 H new ATOM 0 HD12 LEU A 20 2.769 -2.861 -1.347 1.00 60.34 H new ATOM 0 HD13 LEU A 20 2.000 -1.973 -2.684 1.00 60.34 H new ATOM 0 HD21 LEU A 20 4.315 0.020 -3.083 1.00 24.41 H new ATOM 0 HD22 LEU A 20 2.601 0.495 -3.025 1.00 24.41 H new ATOM 0 HD23 LEU A 20 3.771 1.249 -1.917 1.00 24.41 H new ATOM 371 N TRP A 21 0.094 2.146 0.460 1.00 42.25 N ATOM 372 CA TRP A 21 -1.005 3.025 0.074 1.00 12.01 C ATOM 373 C TRP A 21 -0.513 4.453 -0.135 1.00 75.02 C ATOM 374 O TRP A 21 -0.918 5.126 -1.083 1.00 2.21 O ATOM 375 CB TRP A 21 -2.102 3.001 1.141 1.00 42.52 C ATOM 376 CG TRP A 21 -3.317 3.791 0.760 1.00 11.03 C ATOM 377 CD1 TRP A 21 -4.499 3.299 0.284 1.00 43.53 C ATOM 378 CD2 TRP A 21 -3.468 5.213 0.823 1.00 51.15 C ATOM 379 NE1 TRP A 21 -5.376 4.330 0.046 1.00 24.14 N ATOM 380 CE2 TRP A 21 -4.768 5.514 0.370 1.00 55.23 C ATOM 381 CE3 TRP A 21 -2.634 6.262 1.219 1.00 14.14 C ATOM 382 CZ2 TRP A 21 -5.249 6.819 0.302 1.00 1.12 C ATOM 383 CZ3 TRP A 21 -3.113 7.556 1.151 1.00 4.10 C ATOM 384 CH2 TRP A 21 -4.410 7.826 0.696 1.00 71.21 C ATOM 0 H TRP A 21 -0.018 1.706 1.373 1.00 42.25 H new ATOM 0 HA TRP A 21 -1.415 2.661 -0.868 1.00 12.01 H new ATOM 0 HB2 TRP A 21 -2.393 1.968 1.329 1.00 42.52 H new ATOM 0 HB3 TRP A 21 -1.700 3.394 2.075 1.00 42.52 H new ATOM 0 HD1 TRP A 21 -4.713 2.253 0.119 1.00 43.53 H new ATOM 0 HE1 TRP A 21 -6.325 4.230 -0.313 1.00 24.14 H new ATOM 0 HE3 TRP A 21 -1.633 6.065 1.572 1.00 14.14 H new ATOM 0 HZ2 TRP A 21 -6.248 7.029 -0.049 1.00 1.12 H new ATOM 0 HZ3 TRP A 21 -2.476 8.374 1.454 1.00 4.10 H new ATOM 0 HH2 TRP A 21 -4.755 8.849 0.655 1.00 71.21 H new ATOM 395 N TYR A 22 0.361 4.909 0.755 1.00 44.12 N ATOM 396 CA TYR A 22 0.907 6.259 0.669 1.00 71.32 C ATOM 397 C TYR A 22 1.795 6.409 -0.562 1.00 22.32 C ATOM 398 O TYR A 22 1.792 7.449 -1.221 1.00 52.22 O ATOM 399 CB TYR A 22 1.703 6.591 1.931 1.00 42.05 C ATOM 400 CG TYR A 22 1.985 8.067 2.098 1.00 53.31 C ATOM 401 CD1 TYR A 22 0.995 9.014 1.866 1.00 22.52 C ATOM 402 CD2 TYR A 22 3.241 8.516 2.486 1.00 11.13 C ATOM 403 CE1 TYR A 22 1.248 10.364 2.016 1.00 73.24 C ATOM 404 CE2 TYR A 22 3.503 9.863 2.641 1.00 71.01 C ATOM 405 CZ TYR A 22 2.503 10.783 2.404 1.00 54.41 C ATOM 406 OH TYR A 22 2.759 12.127 2.555 1.00 3.13 O ATOM 0 H TYR A 22 0.707 4.364 1.545 1.00 44.12 H new ATOM 0 HA TYR A 22 0.074 6.956 0.580 1.00 71.32 H new ATOM 0 HB2 TYR A 22 1.153 6.234 2.802 1.00 42.05 H new ATOM 0 HB3 TYR A 22 2.649 6.049 1.907 1.00 42.05 H new ATOM 0 HD1 TYR A 22 0.011 8.689 1.563 1.00 22.52 H new ATOM 0 HD2 TYR A 22 4.027 7.798 2.670 1.00 11.13 H new ATOM 0 HE1 TYR A 22 0.467 11.087 1.830 1.00 73.24 H new ATOM 0 HE2 TYR A 22 4.485 10.194 2.946 1.00 71.01 H new ATOM 0 HH TYR A 22 3.690 12.253 2.833 1.00 3.13 H new ATOM 416 N ILE A 23 2.556 5.363 -0.866 1.00 72.43 N ATOM 417 CA ILE A 23 3.448 5.376 -2.019 1.00 30.34 C ATOM 418 C ILE A 23 2.708 5.802 -3.282 1.00 42.05 C ATOM 419 O ILE A 23 3.141 6.709 -3.993 1.00 43.34 O ATOM 420 CB ILE A 23 4.087 3.994 -2.253 1.00 4.32 C ATOM 421 CG1 ILE A 23 5.268 3.787 -1.302 1.00 73.10 C ATOM 422 CG2 ILE A 23 4.535 3.856 -3.699 1.00 64.53 C ATOM 423 CD1 ILE A 23 4.865 3.709 0.155 1.00 44.15 C ATOM 0 H ILE A 23 2.573 4.496 -0.330 1.00 72.43 H new ATOM 0 HA ILE A 23 4.235 6.098 -1.801 1.00 30.34 H new ATOM 0 HB ILE A 23 3.341 3.226 -2.049 1.00 4.32 H new ATOM 0 HG12 ILE A 23 5.788 2.869 -1.576 1.00 73.10 H new ATOM 0 HG13 ILE A 23 5.976 4.606 -1.431 1.00 73.10 H new ATOM 0 HG21 ILE A 23 4.984 2.874 -3.849 1.00 64.53 H new ATOM 0 HG22 ILE A 23 3.674 3.965 -4.359 1.00 64.53 H new ATOM 0 HG23 ILE A 23 5.268 4.629 -3.928 1.00 64.53 H new ATOM 0 HD11 ILE A 23 5.752 3.562 0.771 1.00 44.15 H new ATOM 0 HD12 ILE A 23 4.371 4.636 0.446 1.00 44.15 H new ATOM 0 HD13 ILE A 23 4.181 2.873 0.299 1.00 44.15 H new ATOM 435 N LYS A 24 1.588 5.142 -3.557 1.00 23.33 N ATOM 436 CA LYS A 24 0.785 5.453 -4.733 1.00 20.14 C ATOM 437 C LYS A 24 0.428 6.935 -4.771 1.00 54.33 C ATOM 438 O LYS A 24 0.285 7.522 -5.845 1.00 43.43 O ATOM 439 CB LYS A 24 -0.493 4.609 -4.740 1.00 45.35 C ATOM 440 CG LYS A 24 -0.394 3.365 -5.606 1.00 63.12 C ATOM 441 CD LYS A 24 -1.603 2.463 -5.426 1.00 52.52 C ATOM 442 CE LYS A 24 -1.307 1.316 -4.472 1.00 54.42 C ATOM 443 NZ LYS A 24 -2.384 0.288 -4.489 1.00 75.12 N ATOM 0 H LYS A 24 1.216 4.387 -2.980 1.00 23.33 H new ATOM 0 HA LYS A 24 1.375 5.217 -5.619 1.00 20.14 H new ATOM 0 HB2 LYS A 24 -0.728 4.312 -3.718 1.00 45.35 H new ATOM 0 HB3 LYS A 24 -1.322 5.222 -5.093 1.00 45.35 H new ATOM 0 HG2 LYS A 24 -0.308 3.655 -6.653 1.00 63.12 H new ATOM 0 HG3 LYS A 24 0.512 2.815 -5.352 1.00 63.12 H new ATOM 0 HD2 LYS A 24 -2.440 3.047 -5.045 1.00 52.52 H new ATOM 0 HD3 LYS A 24 -1.907 2.063 -6.393 1.00 52.52 H new ATOM 0 HE2 LYS A 24 -0.359 0.853 -4.744 1.00 54.42 H new ATOM 0 HE3 LYS A 24 -1.193 1.705 -3.460 1.00 54.42 H new ATOM 0 HZ1 LYS A 24 -2.145 -0.477 -3.826 1.00 75.12 H new ATOM 0 HZ2 LYS A 24 -3.284 0.724 -4.205 1.00 75.12 H new ATOM 0 HZ3 LYS A 24 -2.476 -0.102 -5.449 1.00 75.12 H new ATOM 457 N LEU A 25 0.285 7.535 -3.595 1.00 13.14 N ATOM 458 CA LEU A 25 -0.054 8.950 -3.494 1.00 50.33 C ATOM 459 C LEU A 25 1.170 9.823 -3.754 1.00 41.14 C ATOM 460 O LEU A 25 1.049 10.958 -4.218 1.00 22.00 O ATOM 461 CB LEU A 25 -0.630 9.260 -2.112 1.00 30.41 C ATOM 462 CG LEU A 25 -2.154 9.204 -1.992 1.00 1.53 C ATOM 463 CD1 LEU A 25 -2.793 10.323 -2.799 1.00 54.13 C ATOM 464 CD2 LEU A 25 -2.676 7.850 -2.447 1.00 62.33 C ATOM 0 H LEU A 25 0.399 7.064 -2.698 1.00 13.14 H new ATOM 0 HA LEU A 25 -0.805 9.173 -4.252 1.00 50.33 H new ATOM 0 HB2 LEU A 25 -0.203 8.557 -1.396 1.00 30.41 H new ATOM 0 HB3 LEU A 25 -0.299 10.256 -1.817 1.00 30.41 H new ATOM 0 HG LEU A 25 -2.422 9.340 -0.944 1.00 1.53 H new ATOM 0 HD11 LEU A 25 -3.877 10.268 -2.702 1.00 54.13 H new ATOM 0 HD12 LEU A 25 -2.444 11.286 -2.426 1.00 54.13 H new ATOM 0 HD13 LEU A 25 -2.517 10.219 -3.848 1.00 54.13 H new ATOM 0 HD21 LEU A 25 -3.762 7.829 -2.354 1.00 62.33 H new ATOM 0 HD22 LEU A 25 -2.397 7.683 -3.487 1.00 62.33 H new ATOM 0 HD23 LEU A 25 -2.244 7.066 -1.826 1.00 62.33 H new ATOM 476 N PHE A 26 2.348 9.287 -3.455 1.00 74.12 N ATOM 477 CA PHE A 26 3.594 10.016 -3.657 1.00 71.15 C ATOM 478 C PHE A 26 3.936 10.107 -5.142 1.00 21.34 C ATOM 479 O PHE A 26 4.511 11.096 -5.598 1.00 2.24 O ATOM 480 CB PHE A 26 4.737 9.336 -2.900 1.00 51.22 C ATOM 481 CG PHE A 26 6.094 9.879 -3.249 1.00 55.01 C ATOM 482 CD1 PHE A 26 6.307 11.245 -3.330 1.00 12.15 C ATOM 483 CD2 PHE A 26 7.154 9.023 -3.496 1.00 20.44 C ATOM 484 CE1 PHE A 26 7.554 11.748 -3.649 1.00 3.53 C ATOM 485 CE2 PHE A 26 8.403 9.519 -3.815 1.00 42.41 C ATOM 486 CZ PHE A 26 8.604 10.883 -3.894 1.00 15.22 C ATOM 0 H PHE A 26 2.466 8.349 -3.071 1.00 74.12 H new ATOM 0 HA PHE A 26 3.461 11.026 -3.269 1.00 71.15 H new ATOM 0 HB2 PHE A 26 4.572 9.452 -1.829 1.00 51.22 H new ATOM 0 HB3 PHE A 26 4.717 8.267 -3.111 1.00 51.22 H new ATOM 0 HD1 PHE A 26 5.489 11.925 -3.142 1.00 12.15 H new ATOM 0 HD2 PHE A 26 7.002 7.955 -3.439 1.00 20.44 H new ATOM 0 HE1 PHE A 26 7.708 12.815 -3.707 1.00 3.53 H new ATOM 0 HE2 PHE A 26 9.222 8.840 -4.003 1.00 42.41 H new ATOM 0 HZ PHE A 26 9.579 11.273 -4.147 1.00 15.22 H new ATOM 496 N ILE A 27 3.578 9.069 -5.890 1.00 53.13 N ATOM 497 CA ILE A 27 3.846 9.031 -7.322 1.00 12.31 C ATOM 498 C ILE A 27 3.127 10.164 -8.046 1.00 13.41 C ATOM 499 O ILE A 27 3.592 10.651 -9.076 1.00 72.51 O ATOM 500 CB ILE A 27 3.416 7.687 -7.940 1.00 51.54 C ATOM 501 CG1 ILE A 27 4.090 6.526 -7.208 1.00 24.41 C ATOM 502 CG2 ILE A 27 3.755 7.655 -9.423 1.00 33.43 C ATOM 503 CD1 ILE A 27 3.567 5.168 -7.619 1.00 60.44 C ATOM 0 H ILE A 27 3.102 8.243 -5.528 1.00 53.13 H new ATOM 0 HA ILE A 27 4.923 9.150 -7.445 1.00 12.31 H new ATOM 0 HB ILE A 27 2.337 7.582 -7.832 1.00 51.54 H new ATOM 0 HG12 ILE A 27 5.163 6.564 -7.393 1.00 24.41 H new ATOM 0 HG13 ILE A 27 3.947 6.652 -6.135 1.00 24.41 H new ATOM 0 HG21 ILE A 27 3.446 6.699 -9.846 1.00 33.43 H new ATOM 0 HG22 ILE A 27 3.233 8.464 -9.933 1.00 33.43 H new ATOM 0 HG23 ILE A 27 4.830 7.778 -9.553 1.00 33.43 H new ATOM 0 HD11 ILE A 27 4.090 4.392 -7.060 1.00 60.44 H new ATOM 0 HD12 ILE A 27 2.499 5.110 -7.408 1.00 60.44 H new ATOM 0 HD13 ILE A 27 3.734 5.021 -8.686 1.00 60.44 H new ATOM 515 N MET A 28 1.989 10.581 -7.498 1.00 72.43 N ATOM 516 CA MET A 28 1.207 11.659 -8.091 1.00 12.23 C ATOM 517 C MET A 28 1.702 13.019 -7.607 1.00 70.43 C ATOM 518 O MET A 28 2.049 13.885 -8.411 1.00 75.51 O ATOM 519 CB MET A 28 -0.274 11.491 -7.747 1.00 54.05 C ATOM 520 CG MET A 28 -0.858 10.164 -8.204 1.00 42.04 C ATOM 521 SD MET A 28 -2.649 10.226 -8.408 1.00 40.21 S ATOM 522 CE MET A 28 -3.192 9.923 -6.729 1.00 22.32 C ATOM 0 H MET A 28 1.589 10.189 -6.646 1.00 72.43 H new ATOM 0 HA MET A 28 1.329 11.611 -9.173 1.00 12.23 H new ATOM 0 HB2 MET A 28 -0.400 11.582 -6.668 1.00 54.05 H new ATOM 0 HB3 MET A 28 -0.839 12.304 -8.204 1.00 54.05 H new ATOM 0 HG2 MET A 28 -0.398 9.876 -9.149 1.00 42.04 H new ATOM 0 HG3 MET A 28 -0.606 9.391 -7.478 1.00 42.04 H new ATOM 0 HE1 MET A 28 -4.277 9.825 -6.710 1.00 22.32 H new ATOM 0 HE2 MET A 28 -2.738 9.003 -6.360 1.00 22.32 H new ATOM 0 HE3 MET A 28 -2.892 10.756 -6.094 1.00 22.32 H new ATOM 532 N ILE A 29 1.732 13.199 -6.291 1.00 40.30 N ATOM 533 CA ILE A 29 2.186 14.453 -5.703 1.00 71.31 C ATOM 534 C ILE A 29 3.547 14.860 -6.257 1.00 71.23 C ATOM 535 O ILE A 29 3.766 16.020 -6.605 1.00 22.24 O ATOM 536 CB ILE A 29 2.277 14.354 -4.169 1.00 31.20 C ATOM 537 CG1 ILE A 29 0.909 14.013 -3.575 1.00 72.44 C ATOM 538 CG2 ILE A 29 2.803 15.656 -3.585 1.00 12.30 C ATOM 539 CD1 ILE A 29 0.987 13.167 -2.323 1.00 44.11 C ATOM 0 H ILE A 29 1.448 12.493 -5.612 1.00 40.30 H new ATOM 0 HA ILE A 29 1.448 15.211 -5.967 1.00 71.31 H new ATOM 0 HB ILE A 29 2.973 13.555 -3.913 1.00 31.20 H new ATOM 0 HG12 ILE A 29 0.381 14.938 -3.346 1.00 72.44 H new ATOM 0 HG13 ILE A 29 0.318 13.486 -4.324 1.00 72.44 H new ATOM 0 HG21 ILE A 29 2.862 15.571 -2.500 1.00 12.30 H new ATOM 0 HG22 ILE A 29 3.795 15.860 -3.987 1.00 12.30 H new ATOM 0 HG23 ILE A 29 2.130 16.471 -3.849 1.00 12.30 H new ATOM 0 HD11 ILE A 29 -0.020 12.964 -1.958 1.00 44.11 H new ATOM 0 HD12 ILE A 29 1.487 12.225 -2.551 1.00 44.11 H new ATOM 0 HD13 ILE A 29 1.550 13.701 -1.558 1.00 44.11 H new ATOM 551 N VAL A 30 4.459 13.896 -6.338 1.00 33.51 N ATOM 552 CA VAL A 30 5.798 14.152 -6.853 1.00 2.53 C ATOM 553 C VAL A 30 5.743 14.795 -8.234 1.00 61.45 C ATOM 554 O VAL A 30 6.654 15.521 -8.630 1.00 73.10 O ATOM 555 CB VAL A 30 6.626 12.856 -6.934 1.00 63.12 C ATOM 556 CG1 VAL A 30 6.054 11.922 -7.989 1.00 74.54 C ATOM 557 CG2 VAL A 30 8.085 13.173 -7.226 1.00 62.41 C ATOM 0 H VAL A 30 4.294 12.930 -6.053 1.00 33.51 H new ATOM 0 HA VAL A 30 6.279 14.838 -6.156 1.00 2.53 H new ATOM 0 HB VAL A 30 6.574 12.351 -5.969 1.00 63.12 H new ATOM 0 HG11 VAL A 30 6.652 11.012 -8.032 1.00 74.54 H new ATOM 0 HG12 VAL A 30 5.026 11.669 -7.732 1.00 74.54 H new ATOM 0 HG13 VAL A 30 6.074 12.415 -8.961 1.00 74.54 H new ATOM 0 HG21 VAL A 30 8.655 12.246 -7.280 1.00 62.41 H new ATOM 0 HG22 VAL A 30 8.159 13.700 -8.177 1.00 62.41 H new ATOM 0 HG23 VAL A 30 8.487 13.801 -6.431 1.00 62.41 H new ATOM 567 N GLY A 31 4.666 14.522 -8.965 1.00 75.02 N ATOM 568 CA GLY A 31 4.511 15.081 -10.295 1.00 33.24 C ATOM 569 C GLY A 31 4.241 16.573 -10.268 1.00 74.03 C ATOM 570 O GLY A 31 4.558 17.286 -11.221 1.00 13.11 O ATOM 0 H GLY A 31 3.898 13.924 -8.660 1.00 75.02 H new ATOM 0 HA2 GLY A 31 5.414 14.889 -10.874 1.00 33.24 H new ATOM 0 HA3 GLY A 31 3.691 14.575 -10.805 1.00 33.24 H new ATOM 574 N LYS A 32 3.651 17.046 -9.176 1.00 42.23 N ATOM 575 CA LYS A 32 3.337 18.462 -9.029 1.00 1.43 C ATOM 576 C LYS A 32 4.581 19.321 -9.243 1.00 31.31 C ATOM 577 O LYS A 32 4.490 20.461 -9.698 1.00 50.22 O ATOM 578 CB LYS A 32 2.750 18.734 -7.641 1.00 44.22 C ATOM 579 CG LYS A 32 1.463 17.978 -7.367 1.00 34.33 C ATOM 580 CD LYS A 32 0.524 18.778 -6.480 1.00 75.41 C ATOM 581 CE LYS A 32 1.105 18.976 -5.089 1.00 12.24 C ATOM 582 NZ LYS A 32 0.171 18.511 -4.026 1.00 52.12 N ATOM 0 H LYS A 32 3.380 16.469 -8.379 1.00 42.23 H new ATOM 0 HA LYS A 32 2.600 18.725 -9.787 1.00 1.43 H new ATOM 0 HB2 LYS A 32 3.488 18.465 -6.885 1.00 44.22 H new ATOM 0 HB3 LYS A 32 2.563 19.803 -7.538 1.00 44.22 H new ATOM 0 HG2 LYS A 32 0.967 17.749 -8.310 1.00 34.33 H new ATOM 0 HG3 LYS A 32 1.694 17.026 -6.889 1.00 34.33 H new ATOM 0 HD2 LYS A 32 0.330 19.749 -6.936 1.00 75.41 H new ATOM 0 HD3 LYS A 32 -0.434 18.264 -6.405 1.00 75.41 H new ATOM 0 HE2 LYS A 32 2.047 18.433 -5.008 1.00 12.24 H new ATOM 0 HE3 LYS A 32 1.332 20.031 -4.937 1.00 12.24 H new ATOM 0 HZ1 LYS A 32 0.604 18.663 -3.093 1.00 52.12 H new ATOM 0 HZ2 LYS A 32 -0.718 19.047 -4.087 1.00 52.12 H new ATOM 0 HZ3 LYS A 32 -0.026 17.498 -4.155 1.00 52.12 H new ATOM 596 N LYS A 33 5.741 18.764 -8.914 1.00 45.40 N ATOM 597 CA LYS A 33 7.004 19.477 -9.074 1.00 13.12 C ATOM 598 C LYS A 33 8.179 18.605 -8.641 1.00 52.51 C ATOM 599 O LYS A 33 8.446 18.452 -7.449 1.00 11.01 O ATOM 600 CB LYS A 33 6.988 20.771 -8.258 1.00 44.55 C ATOM 601 CG LYS A 33 7.551 21.968 -9.006 1.00 74.45 C ATOM 602 CD LYS A 33 6.459 22.960 -9.373 1.00 22.11 C ATOM 603 CE LYS A 33 6.510 24.197 -8.491 1.00 34.35 C ATOM 604 NZ LYS A 33 5.965 25.396 -9.184 1.00 50.32 N ATOM 0 H LYS A 33 5.834 17.822 -8.535 1.00 45.40 H new ATOM 0 HA LYS A 33 7.125 19.721 -10.129 1.00 13.12 H new ATOM 0 HB2 LYS A 33 5.963 20.989 -7.959 1.00 44.55 H new ATOM 0 HB3 LYS A 33 7.562 20.621 -7.344 1.00 44.55 H new ATOM 0 HG2 LYS A 33 8.302 22.463 -8.390 1.00 74.45 H new ATOM 0 HG3 LYS A 33 8.055 21.629 -9.911 1.00 74.45 H new ATOM 0 HD2 LYS A 33 6.568 23.252 -10.418 1.00 22.11 H new ATOM 0 HD3 LYS A 33 5.484 22.482 -9.275 1.00 22.11 H new ATOM 0 HE2 LYS A 33 5.942 24.016 -7.578 1.00 34.35 H new ATOM 0 HE3 LYS A 33 7.541 24.388 -8.192 1.00 34.35 H new ATOM 0 HZ1 LYS A 33 6.018 26.218 -8.549 1.00 50.32 H new ATOM 0 HZ2 LYS A 33 6.522 25.585 -10.041 1.00 50.32 H new ATOM 0 HZ3 LYS A 33 4.973 25.224 -9.447 1.00 50.32 H new ATOM 618 N LYS A 34 8.878 18.037 -9.616 1.00 45.14 N ATOM 619 CA LYS A 34 10.027 17.184 -9.338 1.00 31.41 C ATOM 620 C LYS A 34 11.246 17.631 -10.140 1.00 13.10 C ATOM 621 O LYS A 34 12.360 17.683 -9.618 1.00 41.13 O ATOM 622 CB LYS A 34 9.696 15.725 -9.665 1.00 53.11 C ATOM 623 CG LYS A 34 9.115 15.531 -11.055 1.00 33.54 C ATOM 624 CD LYS A 34 8.723 14.083 -11.298 1.00 64.01 C ATOM 625 CE LYS A 34 9.008 13.662 -12.731 1.00 23.32 C ATOM 626 NZ LYS A 34 7.755 13.469 -13.512 1.00 44.54 N ATOM 0 H LYS A 34 8.669 18.152 -10.608 1.00 45.14 H new ATOM 0 HA LYS A 34 10.262 17.269 -8.277 1.00 31.41 H new ATOM 0 HB2 LYS A 34 10.602 15.126 -9.572 1.00 53.11 H new ATOM 0 HB3 LYS A 34 8.987 15.348 -8.928 1.00 53.11 H new ATOM 0 HG2 LYS A 34 8.241 16.171 -11.178 1.00 33.54 H new ATOM 0 HG3 LYS A 34 9.845 15.842 -11.802 1.00 33.54 H new ATOM 0 HD2 LYS A 34 9.270 13.437 -10.612 1.00 64.01 H new ATOM 0 HD3 LYS A 34 7.663 13.951 -11.083 1.00 64.01 H new ATOM 0 HE2 LYS A 34 9.625 14.418 -13.216 1.00 23.32 H new ATOM 0 HE3 LYS A 34 9.582 12.735 -12.730 1.00 23.32 H new ATOM 0 HZ1 LYS A 34 7.992 13.183 -14.483 1.00 44.54 H new ATOM 0 HZ2 LYS A 34 7.177 12.729 -13.064 1.00 44.54 H new ATOM 0 HZ3 LYS A 34 7.219 14.360 -13.535 1.00 44.54 H new ATOM 640 N LYS A 35 11.026 17.955 -11.409 1.00 42.43 N ATOM 641 CA LYS A 35 12.104 18.402 -12.283 1.00 25.43 C ATOM 642 C LYS A 35 13.143 17.300 -12.471 1.00 2.13 C ATOM 643 O LYS A 35 13.091 16.263 -11.810 1.00 62.12 O ATOM 644 CB LYS A 35 12.771 19.653 -11.707 1.00 15.24 C ATOM 645 CG LYS A 35 12.973 20.759 -12.728 1.00 12.22 C ATOM 646 CD LYS A 35 11.804 21.730 -12.737 1.00 52.11 C ATOM 647 CE LYS A 35 11.552 22.286 -14.130 1.00 50.11 C ATOM 648 NZ LYS A 35 11.669 23.771 -14.163 1.00 71.52 N ATOM 0 H LYS A 35 10.110 17.916 -11.856 1.00 42.43 H new ATOM 0 HA LYS A 35 11.674 18.643 -13.255 1.00 25.43 H new ATOM 0 HB2 LYS A 35 12.163 20.034 -10.887 1.00 15.24 H new ATOM 0 HB3 LYS A 35 13.738 19.378 -11.286 1.00 15.24 H new ATOM 0 HG2 LYS A 35 13.893 21.298 -12.504 1.00 12.22 H new ATOM 0 HG3 LYS A 35 13.092 20.323 -13.720 1.00 12.22 H new ATOM 0 HD2 LYS A 35 10.907 21.225 -12.378 1.00 52.11 H new ATOM 0 HD3 LYS A 35 12.005 22.550 -12.048 1.00 52.11 H new ATOM 0 HE2 LYS A 35 12.265 21.850 -14.830 1.00 50.11 H new ATOM 0 HE3 LYS A 35 10.557 21.992 -14.464 1.00 50.11 H new ATOM 0 HZ1 LYS A 35 11.490 24.112 -15.129 1.00 71.52 H new ATOM 0 HZ2 LYS A 35 10.972 24.189 -13.514 1.00 71.52 H new ATOM 0 HZ3 LYS A 35 12.627 24.050 -13.869 1.00 71.52 H new ATOM 662 N LYS A 36 14.089 17.533 -13.375 1.00 13.24 N ATOM 663 CA LYS A 36 15.143 16.563 -13.648 1.00 54.31 C ATOM 664 C LYS A 36 14.551 15.214 -14.042 1.00 22.34 C ATOM 665 O LYS A 36 13.579 15.146 -14.794 1.00 41.02 O ATOM 666 CB LYS A 36 16.044 16.400 -12.422 1.00 30.32 C ATOM 667 CG LYS A 36 17.525 16.365 -12.756 1.00 21.21 C ATOM 668 CD LYS A 36 18.256 17.565 -12.177 1.00 70.14 C ATOM 669 CE LYS A 36 18.629 17.340 -10.720 1.00 70.32 C ATOM 670 NZ LYS A 36 19.826 16.466 -10.583 1.00 23.45 N ATOM 0 H LYS A 36 14.147 18.386 -13.931 1.00 13.24 H new ATOM 0 HA LYS A 36 15.739 16.935 -14.481 1.00 54.31 H new ATOM 0 HB2 LYS A 36 15.855 17.222 -11.731 1.00 30.32 H new ATOM 0 HB3 LYS A 36 15.775 15.480 -11.904 1.00 30.32 H new ATOM 0 HG2 LYS A 36 17.965 15.447 -12.366 1.00 21.21 H new ATOM 0 HG3 LYS A 36 17.654 16.346 -13.838 1.00 21.21 H new ATOM 0 HD2 LYS A 36 19.157 17.759 -12.759 1.00 70.14 H new ATOM 0 HD3 LYS A 36 17.626 18.451 -12.260 1.00 70.14 H new ATOM 0 HE2 LYS A 36 18.824 18.300 -10.243 1.00 70.32 H new ATOM 0 HE3 LYS A 36 17.787 16.888 -10.195 1.00 70.32 H new ATOM 0 HZ1 LYS A 36 19.766 15.932 -9.693 1.00 23.45 H new ATOM 0 HZ2 LYS A 36 19.865 15.803 -11.383 1.00 23.45 H new ATOM 0 HZ3 LYS A 36 20.685 17.052 -10.577 1.00 23.45 H new TER 684 LYS A 36