USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 157 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 86:sc= 1.06 USER MOD Single : A 7 MET CE :methyl 154:sc= -1.12 (180deg=-4.52!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -35:sc= 0.38 USER MOD Single : A 15 SER OG : rot 91:sc= -0.311! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.539 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.700 -2.097 18.899 1.00 1.00 N ATOM 2 CA ASP A 1 10.657 -1.714 17.902 1.00 1.00 C ATOM 3 C ASP A 1 9.952 -2.963 17.371 1.00 1.00 C ATOM 4 O ASP A 1 8.750 -3.103 17.479 1.00 1.00 O ATOM 5 CB ASP A 1 11.420 -1.011 16.780 1.00 1.00 C ATOM 6 CG ASP A 1 10.489 -0.032 16.063 1.00 1.00 C ATOM 7 OD1 ASP A 1 9.819 0.724 16.745 1.00 1.00 O ATOM 8 OD2 ASP A 1 10.462 -0.056 14.843 1.00 1.00 O ATOM 0 H1 ASP A 1 12.173 -1.241 19.253 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.254 -2.600 19.693 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.401 -2.718 18.447 1.00 1.00 H new ATOM 0 HA ASP A 1 9.888 -1.074 18.334 1.00 1.00 H new ATOM 0 HB2 ASP A 1 12.279 -0.479 17.188 1.00 1.00 H new ATOM 0 HB3 ASP A 1 11.806 -1.745 16.073 1.00 1.00 H new ATOM 14 N PHE A 2 10.691 -3.872 16.797 1.00 1.00 N ATOM 15 CA PHE A 2 10.062 -5.113 16.258 1.00 1.00 C ATOM 16 C PHE A 2 9.062 -5.678 17.269 1.00 1.00 C ATOM 17 O PHE A 2 7.982 -6.106 16.915 1.00 1.00 O ATOM 18 CB PHE A 2 11.222 -6.084 16.050 1.00 1.00 C ATOM 19 CG PHE A 2 10.681 -7.459 15.733 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.543 -7.593 14.930 1.00 1.00 C ATOM 21 CD2 PHE A 2 11.317 -8.597 16.242 1.00 1.00 C ATOM 22 CE1 PHE A 2 9.040 -8.866 14.634 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.816 -9.870 15.946 1.00 1.00 C ATOM 24 CZ PHE A 2 9.677 -10.005 15.144 1.00 1.00 C ATOM 0 H PHE A 2 11.702 -3.810 16.677 1.00 1.00 H new ATOM 0 HA PHE A 2 9.512 -4.932 15.335 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.859 -5.736 15.237 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.842 -6.124 16.946 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.052 -6.714 14.538 1.00 1.00 H new ATOM 0 HD2 PHE A 2 12.194 -8.493 16.863 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.162 -8.970 14.013 1.00 1.00 H new ATOM 0 HE2 PHE A 2 11.308 -10.748 16.337 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.289 -10.987 14.918 1.00 1.00 H new ATOM 34 N LEU A 3 9.413 -5.680 18.525 1.00 1.00 N ATOM 35 CA LEU A 3 8.481 -6.214 19.554 1.00 1.00 C ATOM 36 C LEU A 3 7.169 -5.429 19.530 1.00 1.00 C ATOM 37 O LEU A 3 6.106 -5.966 19.771 1.00 1.00 O ATOM 38 CB LEU A 3 9.206 -6.013 20.883 1.00 1.00 C ATOM 39 CG LEU A 3 9.990 -7.278 21.236 1.00 1.00 C ATOM 40 CD1 LEU A 3 9.014 -8.414 21.549 1.00 1.00 C ATOM 41 CD2 LEU A 3 10.873 -7.675 20.052 1.00 1.00 C ATOM 0 H LEU A 3 10.304 -5.335 18.882 1.00 1.00 H new ATOM 0 HA LEU A 3 8.227 -7.260 19.384 1.00 1.00 H new ATOM 0 HB2 LEU A 3 9.882 -5.161 20.815 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.487 -5.787 21.670 1.00 1.00 H new ATOM 0 HG LEU A 3 10.615 -7.087 22.109 1.00 1.00 H new ATOM 0 HD11 LEU A 3 9.573 -9.315 21.800 1.00 1.00 H new ATOM 0 HD12 LEU A 3 8.384 -8.131 22.392 1.00 1.00 H new ATOM 0 HD13 LEU A 3 8.388 -8.607 20.677 1.00 1.00 H new ATOM 0 HD21 LEU A 3 11.433 -8.576 20.302 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.248 -7.866 19.180 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.569 -6.866 19.830 1.00 1.00 H new ATOM 53 N ASN A 4 7.236 -4.159 19.236 1.00 1.00 N ATOM 54 CA ASN A 4 5.996 -3.339 19.191 1.00 1.00 C ATOM 55 C ASN A 4 5.082 -3.836 18.069 1.00 1.00 C ATOM 56 O ASN A 4 3.874 -3.855 18.201 1.00 1.00 O ATOM 57 CB ASN A 4 6.477 -1.916 18.904 1.00 1.00 C ATOM 58 CG ASN A 4 5.958 -0.972 19.989 1.00 1.00 C ATOM 59 OD1 ASN A 4 4.825 -0.535 19.940 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.745 -0.635 20.974 1.00 1.00 N ATOM 0 H ASN A 4 8.097 -3.655 19.025 1.00 1.00 H new ATOM 0 HA ASN A 4 5.423 -3.396 20.117 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.566 -1.888 18.874 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.123 -1.592 17.925 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.409 -0.005 21.703 1.00 1.00 H new ATOM 0 HD22 ASN A 4 7.696 -1.002 21.015 1.00 1.00 H new ATOM 67 N SER A 5 5.649 -4.245 16.966 1.00 1.00 N ATOM 68 CA SER A 5 4.812 -4.745 15.841 1.00 1.00 C ATOM 69 C SER A 5 4.189 -6.091 16.217 1.00 1.00 C ATOM 70 O SER A 5 2.996 -6.287 16.097 1.00 1.00 O ATOM 71 CB SER A 5 5.772 -4.907 14.661 1.00 1.00 C ATOM 72 OG SER A 5 7.103 -4.652 15.092 1.00 1.00 O ATOM 0 H SER A 5 6.655 -4.254 16.797 1.00 1.00 H new ATOM 0 HA SER A 5 3.994 -4.066 15.601 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.697 -5.915 14.254 1.00 1.00 H new ATOM 0 HB3 SER A 5 5.500 -4.219 13.860 1.00 1.00 H new ATOM 0 HG SER A 5 7.492 -5.475 15.455 1.00 1.00 H new ATOM 78 N ALA A 6 4.983 -7.017 16.685 1.00 1.00 N ATOM 79 CA ALA A 6 4.418 -8.337 17.078 1.00 1.00 C ATOM 80 C ALA A 6 3.342 -8.128 18.142 1.00 1.00 C ATOM 81 O ALA A 6 2.425 -8.911 18.281 1.00 1.00 O ATOM 82 CB ALA A 6 5.599 -9.124 17.647 1.00 1.00 C ATOM 0 H ALA A 6 5.990 -6.917 16.811 1.00 1.00 H new ATOM 0 HA ALA A 6 3.954 -8.864 16.244 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.261 -10.112 17.960 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.368 -9.229 16.882 1.00 1.00 H new ATOM 0 HB3 ALA A 6 6.011 -8.593 18.505 1.00 1.00 H new ATOM 88 N MET A 7 3.448 -7.064 18.889 1.00 1.00 N ATOM 89 CA MET A 7 2.433 -6.783 19.938 1.00 1.00 C ATOM 90 C MET A 7 1.283 -5.976 19.340 1.00 1.00 C ATOM 91 O MET A 7 0.127 -6.242 19.592 1.00 1.00 O ATOM 92 CB MET A 7 3.169 -5.961 20.993 1.00 1.00 C ATOM 93 CG MET A 7 3.133 -6.700 22.328 1.00 1.00 C ATOM 94 SD MET A 7 2.133 -5.764 23.513 1.00 1.00 S ATOM 95 CE MET A 7 0.588 -5.780 22.570 1.00 1.00 C ATOM 0 H MET A 7 4.197 -6.376 18.816 1.00 1.00 H new ATOM 0 HA MET A 7 2.006 -7.693 20.359 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.201 -5.794 20.685 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.704 -4.980 21.095 1.00 1.00 H new ATOM 0 HG2 MET A 7 2.715 -7.697 22.192 1.00 1.00 H new ATOM 0 HG3 MET A 7 4.145 -6.828 22.712 1.00 1.00 H new ATOM 0 HE1 MET A 7 -0.256 -5.685 23.253 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.582 -4.947 21.868 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.507 -6.718 22.021 1.00 1.00 H new ATOM 105 N SER A 8 1.593 -4.990 18.543 1.00 1.00 N ATOM 106 CA SER A 8 0.513 -4.170 17.926 1.00 1.00 C ATOM 107 C SER A 8 -0.599 -5.086 17.412 1.00 1.00 C ATOM 108 O SER A 8 -1.769 -4.782 17.525 1.00 1.00 O ATOM 109 CB SER A 8 1.184 -3.431 16.769 1.00 1.00 C ATOM 110 OG SER A 8 0.185 -2.857 15.937 1.00 1.00 O ATOM 0 H SER A 8 2.544 -4.718 18.293 1.00 1.00 H new ATOM 0 HA SER A 8 0.058 -3.477 18.633 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.845 -2.654 17.153 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.803 -4.119 16.193 1.00 1.00 H new ATOM 0 HG SER A 8 0.612 -2.381 15.194 1.00 1.00 H new ATOM 116 N SER A 9 -0.242 -6.212 16.856 1.00 1.00 N ATOM 117 CA SER A 9 -1.282 -7.151 16.348 1.00 1.00 C ATOM 118 C SER A 9 -2.103 -7.688 17.522 1.00 1.00 C ATOM 119 O SER A 9 -3.268 -8.007 17.389 1.00 1.00 O ATOM 120 CB SER A 9 -0.505 -8.279 15.673 1.00 1.00 C ATOM 121 OG SER A 9 -0.465 -8.049 14.271 1.00 1.00 O ATOM 0 H SER A 9 0.722 -6.521 16.732 1.00 1.00 H new ATOM 0 HA SER A 9 -1.977 -6.674 15.657 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.507 -8.329 16.074 1.00 1.00 H new ATOM 0 HB3 SER A 9 -0.979 -9.238 15.882 1.00 1.00 H new ATOM 0 HG SER A 9 0.035 -8.771 13.835 1.00 1.00 H new ATOM 127 N LEU A 10 -1.497 -7.783 18.674 1.00 1.00 N ATOM 128 CA LEU A 10 -2.228 -8.290 19.866 1.00 1.00 C ATOM 129 C LEU A 10 -3.064 -7.167 20.488 1.00 1.00 C ATOM 130 O LEU A 10 -4.248 -7.318 20.711 1.00 1.00 O ATOM 131 CB LEU A 10 -1.138 -8.749 20.834 1.00 1.00 C ATOM 132 CG LEU A 10 -1.376 -10.210 21.205 1.00 1.00 C ATOM 133 CD1 LEU A 10 -0.346 -10.650 22.247 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.783 -10.366 21.784 1.00 1.00 C ATOM 0 H LEU A 10 -0.523 -7.530 18.840 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.916 -9.098 19.617 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.156 -8.634 20.375 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.146 -8.128 21.730 1.00 1.00 H new ATOM 0 HG LEU A 10 -1.277 -10.830 20.314 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -0.518 -11.694 22.510 1.00 1.00 H new ATOM 0 HD12 LEU A 10 0.657 -10.540 21.836 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.443 -10.030 23.138 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -2.954 -11.409 22.049 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.881 -9.745 22.674 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -3.518 -10.055 21.042 1.00 1.00 H new ATOM 146 N TYR A 11 -2.461 -6.041 20.767 1.00 1.00 N ATOM 147 CA TYR A 11 -3.236 -4.919 21.368 1.00 1.00 C ATOM 148 C TYR A 11 -4.405 -4.556 20.457 1.00 1.00 C ATOM 149 O TYR A 11 -5.494 -4.260 20.908 1.00 1.00 O ATOM 150 CB TYR A 11 -2.250 -3.755 21.470 1.00 1.00 C ATOM 151 CG TYR A 11 -2.325 -3.163 22.855 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.374 -4.004 23.973 1.00 1.00 C ATOM 153 CD2 TYR A 11 -2.349 -1.774 23.024 1.00 1.00 C ATOM 154 CE1 TYR A 11 -2.447 -3.457 25.259 1.00 1.00 C ATOM 155 CE2 TYR A 11 -2.421 -1.226 24.310 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.471 -2.068 25.428 1.00 1.00 C ATOM 157 OH TYR A 11 -2.544 -1.527 26.696 1.00 1.00 O ATOM 0 H TYR A 11 -1.472 -5.852 20.606 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.652 -5.176 22.342 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.237 -4.101 21.264 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.486 -2.996 20.724 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.355 -5.076 23.843 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.312 -1.125 22.162 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.485 -4.107 26.121 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -2.438 -0.154 24.440 1.00 1.00 H new ATOM 0 HH TYR A 11 -2.550 -0.549 26.635 1.00 1.00 H new ATOM 167 N SER A 12 -4.184 -4.586 19.176 1.00 1.00 N ATOM 168 CA SER A 12 -5.273 -4.255 18.219 1.00 1.00 C ATOM 169 C SER A 12 -6.010 -5.533 17.810 1.00 1.00 C ATOM 170 O SER A 12 -6.923 -5.507 17.008 1.00 1.00 O ATOM 171 CB SER A 12 -4.567 -3.631 17.016 1.00 1.00 C ATOM 172 OG SER A 12 -5.537 -3.248 16.049 1.00 1.00 O ATOM 0 H SER A 12 -3.290 -4.827 18.747 1.00 1.00 H new ATOM 0 HA SER A 12 -6.015 -3.580 18.646 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.987 -2.763 17.330 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.865 -4.343 16.582 1.00 1.00 H new ATOM 0 HG SER A 12 -6.272 -3.896 16.049 1.00 1.00 H new ATOM 178 N GLY A 13 -5.615 -6.654 18.354 1.00 1.00 N ATOM 179 CA GLY A 13 -6.282 -7.935 18.000 1.00 1.00 C ATOM 180 C GLY A 13 -7.332 -8.278 19.058 1.00 1.00 C ATOM 181 O GLY A 13 -8.398 -8.773 18.751 1.00 1.00 O ATOM 0 H GLY A 13 -4.856 -6.735 19.031 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.752 -7.853 17.020 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.544 -8.734 17.933 1.00 1.00 H new ATOM 185 N TRP A 14 -7.042 -8.023 20.307 1.00 1.00 N ATOM 186 CA TRP A 14 -8.029 -8.340 21.378 1.00 1.00 C ATOM 187 C TRP A 14 -9.126 -7.276 21.421 1.00 1.00 C ATOM 188 O TRP A 14 -10.290 -7.577 21.599 1.00 1.00 O ATOM 189 CB TRP A 14 -7.225 -8.356 22.681 1.00 1.00 C ATOM 190 CG TRP A 14 -6.939 -6.959 23.142 1.00 1.00 C ATOM 191 CD1 TRP A 14 -5.735 -6.347 23.057 1.00 1.00 C ATOM 192 CD2 TRP A 14 -7.842 -6.000 23.770 1.00 1.00 C ATOM 193 NE1 TRP A 14 -5.840 -5.075 23.591 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.117 -4.813 24.042 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.202 -6.040 24.123 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -7.721 -3.709 24.647 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -9.814 -4.930 24.730 1.00 1.00 C ATOM 198 CH2 TRP A 14 -9.074 -3.769 24.992 1.00 1.00 C ATOM 0 H TRP A 14 -6.167 -7.610 20.630 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.528 -9.294 21.207 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -7.780 -8.892 23.451 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -6.289 -8.894 22.530 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -4.838 -6.781 22.640 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.067 -4.412 23.645 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -9.781 -6.930 23.926 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -7.147 -2.816 24.847 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -10.860 -4.972 24.996 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -9.550 -2.920 25.461 1.00 1.00 H new ATOM 209 N SER A 15 -8.768 -6.034 21.254 1.00 1.00 N ATOM 210 CA SER A 15 -9.794 -4.958 21.280 1.00 1.00 C ATOM 211 C SER A 15 -10.390 -4.765 19.887 1.00 1.00 C ATOM 212 O SER A 15 -11.540 -4.404 19.737 1.00 1.00 O ATOM 213 CB SER A 15 -9.045 -3.699 21.707 1.00 1.00 C ATOM 214 OG SER A 15 -9.819 -2.990 22.665 1.00 1.00 O ATOM 0 H SER A 15 -7.810 -5.719 21.101 1.00 1.00 H new ATOM 0 HA SER A 15 -10.616 -5.195 21.955 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.077 -3.965 22.131 1.00 1.00 H new ATOM 0 HB3 SER A 15 -8.851 -3.067 20.841 1.00 1.00 H new ATOM 0 HG SER A 15 -9.580 -3.291 23.566 1.00 1.00 H new ATOM 220 N SER A 16 -9.611 -4.986 18.863 1.00 1.00 N ATOM 221 CA SER A 16 -10.138 -4.793 17.484 1.00 1.00 C ATOM 222 C SER A 16 -10.858 -3.446 17.408 1.00 1.00 C ATOM 223 O SER A 16 -11.728 -3.236 16.585 1.00 1.00 O ATOM 224 CB SER A 16 -11.115 -5.946 17.262 1.00 1.00 C ATOM 225 OG SER A 16 -10.751 -6.646 16.079 1.00 1.00 O ATOM 0 H SER A 16 -8.639 -5.290 18.922 1.00 1.00 H new ATOM 0 HA SER A 16 -9.354 -4.789 16.726 1.00 1.00 H new ATOM 0 HB2 SER A 16 -11.100 -6.621 18.118 1.00 1.00 H new ATOM 0 HB3 SER A 16 -12.132 -5.565 17.175 1.00 1.00 H new ATOM 0 HG SER A 16 -11.374 -7.388 15.933 1.00 1.00 H new ATOM 231 N PHE A 17 -10.501 -2.535 18.273 1.00 1.00 N ATOM 232 CA PHE A 17 -11.158 -1.200 18.272 1.00 1.00 C ATOM 233 C PHE A 17 -10.131 -0.098 18.526 1.00 1.00 C ATOM 234 O PHE A 17 -10.159 0.944 17.903 1.00 1.00 O ATOM 235 CB PHE A 17 -12.150 -1.248 19.427 1.00 1.00 C ATOM 236 CG PHE A 17 -12.757 0.121 19.608 1.00 1.00 C ATOM 237 CD1 PHE A 17 -13.689 0.605 18.682 1.00 1.00 C ATOM 238 CD2 PHE A 17 -12.378 0.911 20.698 1.00 1.00 C ATOM 239 CE1 PHE A 17 -14.239 1.881 18.845 1.00 1.00 C ATOM 240 CE2 PHE A 17 -12.930 2.187 20.864 1.00 1.00 C ATOM 241 CZ PHE A 17 -13.860 2.673 19.937 1.00 1.00 C ATOM 0 H PHE A 17 -9.779 -2.661 18.983 1.00 1.00 H new ATOM 0 HA PHE A 17 -11.636 -0.986 17.316 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -12.930 -1.982 19.224 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -11.648 -1.562 20.342 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -13.983 -0.007 17.842 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -11.659 0.537 21.412 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -14.956 2.256 18.129 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -12.639 2.796 21.707 1.00 1.00 H new ATOM 0 HZ PHE A 17 -14.285 3.658 20.064 1.00 1.00 H new ATOM 251 N THR A 18 -9.240 -0.328 19.453 1.00 1.00 N ATOM 252 CA THR A 18 -8.198 0.695 19.786 1.00 1.00 C ATOM 253 C THR A 18 -7.766 1.457 18.530 1.00 1.00 C ATOM 254 O THR A 18 -7.407 2.617 18.587 1.00 1.00 O ATOM 255 CB THR A 18 -7.024 -0.106 20.354 1.00 1.00 C ATOM 256 OG1 THR A 18 -6.706 -1.171 19.468 1.00 1.00 O ATOM 257 CG2 THR A 18 -7.402 -0.675 21.723 1.00 1.00 C ATOM 0 H THR A 18 -9.187 -1.187 20.000 1.00 1.00 H new ATOM 0 HA THR A 18 -8.569 1.439 20.491 1.00 1.00 H new ATOM 0 HB THR A 18 -6.159 0.548 20.463 1.00 1.00 H new ATOM 0 HG1 THR A 18 -5.953 -1.684 19.830 1.00 1.00 H new ATOM 0 HG21 THR A 18 -6.564 -1.245 22.124 1.00 1.00 H new ATOM 0 HG22 THR A 18 -7.644 0.142 22.403 1.00 1.00 H new ATOM 0 HG23 THR A 18 -8.268 -1.329 21.619 1.00 1.00 H new ATOM 265 N THR A 19 -7.804 0.815 17.396 1.00 1.00 N ATOM 266 CA THR A 19 -7.403 1.503 16.132 1.00 1.00 C ATOM 267 C THR A 19 -7.983 2.917 16.096 1.00 1.00 C ATOM 268 O THR A 19 -7.279 3.887 15.905 1.00 1.00 O ATOM 269 CB THR A 19 -8.002 0.663 15.002 1.00 1.00 C ATOM 270 OG1 THR A 19 -9.408 0.867 14.960 1.00 1.00 O ATOM 271 CG2 THR A 19 -7.709 -0.818 15.241 1.00 1.00 C ATOM 0 H THR A 19 -8.095 -0.157 17.287 1.00 1.00 H new ATOM 0 HA THR A 19 -6.320 1.591 16.044 1.00 1.00 H new ATOM 0 HB THR A 19 -7.557 0.966 14.054 1.00 1.00 H new ATOM 0 HG1 THR A 19 -9.795 0.331 14.236 1.00 1.00 H new ATOM 0 HG21 THR A 19 -8.139 -1.409 14.432 1.00 1.00 H new ATOM 0 HG22 THR A 19 -6.631 -0.975 15.272 1.00 1.00 H new ATOM 0 HG23 THR A 19 -8.148 -1.127 16.189 1.00 1.00 H new ATOM 279 N GLY A 20 -9.267 3.034 16.276 1.00 1.00 N ATOM 280 CA GLY A 20 -9.907 4.378 16.251 1.00 1.00 C ATOM 281 C GLY A 20 -9.114 5.337 17.139 1.00 1.00 C ATOM 282 O GLY A 20 -9.168 6.540 16.973 1.00 1.00 O ATOM 0 H GLY A 20 -9.904 2.254 16.440 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -9.942 4.757 15.230 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -10.937 4.309 16.601 1.00 1.00 H new ATOM 286 N ALA A 21 -8.378 4.817 18.082 1.00 1.00 N ATOM 287 CA ALA A 21 -7.585 5.701 18.980 1.00 1.00 C ATOM 288 C ALA A 21 -6.126 5.761 18.514 1.00 1.00 C ATOM 289 O ALA A 21 -5.557 6.824 18.368 1.00 1.00 O ATOM 290 CB ALA A 21 -7.682 5.054 20.362 1.00 1.00 C ATOM 0 H ALA A 21 -8.292 3.818 18.269 1.00 1.00 H new ATOM 0 HA ALA A 21 -7.958 6.725 18.983 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -7.121 5.649 21.082 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -8.727 5.004 20.668 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -7.267 4.047 20.322 1.00 1.00 H new ATOM 296 N SER A 22 -5.519 4.630 18.278 1.00 1.00 N ATOM 297 CA SER A 22 -4.098 4.629 17.824 1.00 1.00 C ATOM 298 C SER A 22 -4.001 5.141 16.383 1.00 1.00 C ATOM 299 O SER A 22 -2.999 5.691 15.975 1.00 1.00 O ATOM 300 CB SER A 22 -3.656 3.169 17.905 1.00 1.00 C ATOM 301 OG SER A 22 -3.466 2.810 19.267 1.00 1.00 O ATOM 0 H SER A 22 -5.944 3.708 18.379 1.00 1.00 H new ATOM 0 HA SER A 22 -3.470 5.279 18.434 1.00 1.00 H new ATOM 0 HB2 SER A 22 -4.407 2.524 17.448 1.00 1.00 H new ATOM 0 HB3 SER A 22 -2.731 3.026 17.347 1.00 1.00 H new ATOM 0 HG SER A 22 -3.184 1.873 19.322 1.00 1.00 H new ATOM 307 N LYS A 23 -5.037 4.959 15.611 1.00 1.00 N ATOM 308 CA LYS A 23 -5.008 5.431 14.198 1.00 1.00 C ATOM 309 C LYS A 23 -5.497 6.880 14.112 1.00 1.00 C ATOM 310 O LYS A 23 -4.935 7.629 13.331 1.00 1.00 O ATOM 311 CB LYS A 23 -5.962 4.498 13.452 1.00 1.00 C ATOM 312 CG LYS A 23 -5.307 4.028 12.153 1.00 1.00 C ATOM 313 CD LYS A 23 -6.328 4.093 11.014 1.00 1.00 C ATOM 314 CE LYS A 23 -5.694 4.768 9.795 1.00 1.00 C ATOM 315 NZ LYS A 23 -4.990 3.672 9.071 1.00 1.00 N ATOM 316 OXT LYS A 23 -6.427 7.213 14.828 1.00 1.00 O ATOM 0 H LYS A 23 -5.903 4.503 15.898 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.003 5.411 13.776 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.211 3.640 14.077 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -6.896 5.015 13.234 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.446 4.654 11.920 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.938 3.009 12.267 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -6.662 3.089 10.754 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -7.209 4.649 11.333 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.450 5.235 9.165 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.000 5.553 10.095 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.530 4.057 8.222 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.271 3.250 9.693 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.677 2.943 8.792 1.00 1.00 H new TER 330 LYS A 23