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= -0.0167 X(o=-0.017,f=-0.17) USER MOD Single : A 5 SER OG : rot 180:sc=-5.56e-05 USER MOD Single : A 7 MET CE :methyl 155:sc= -2.29 (180deg=-2.76) USER MOD Single : A 8 SER OG : rot 180:sc= -1.72! USER MOD Single : A 9 SER OG : rot -95:sc= 0.369 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 177:sc= -0.887 USER MOD Single : A 15 SER OG : rot 160:sc= -0.564 USER MOD Single : A 16 SER OG : rot 45:sc= 0.0106 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0719 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 81:sc= -1.76! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.483 -2.756 16.335 1.00 1.00 N ATOM 2 CA ASP A 1 10.225 -2.570 15.558 1.00 1.00 C ATOM 3 C ASP A 1 9.340 -3.813 15.678 1.00 1.00 C ATOM 4 O ASP A 1 8.212 -3.743 16.122 1.00 1.00 O ATOM 5 CB ASP A 1 10.678 -2.373 14.110 1.00 1.00 C ATOM 6 CG ASP A 1 10.289 -0.970 13.638 1.00 1.00 C ATOM 7 OD1 ASP A 1 10.475 -0.037 14.402 1.00 1.00 O ATOM 8 OD2 ASP A 1 9.812 -0.853 12.522 1.00 1.00 O ATOM 0 H1 ASP A 1 12.075 -1.906 16.246 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.252 -2.914 17.337 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.001 -3.579 15.966 1.00 1.00 H new ATOM 0 HA ASP A 1 9.638 -1.726 15.920 1.00 1.00 H new ATOM 0 HB2 ASP A 1 11.757 -2.507 14.034 1.00 1.00 H new ATOM 0 HB3 ASP A 1 10.217 -3.124 13.469 1.00 1.00 H new ATOM 14 N PHE A 2 9.842 -4.952 15.284 1.00 1.00 N ATOM 15 CA PHE A 2 9.025 -6.197 15.377 1.00 1.00 C ATOM 16 C PHE A 2 8.289 -6.246 16.717 1.00 1.00 C ATOM 17 O PHE A 2 7.119 -6.569 16.781 1.00 1.00 O ATOM 18 CB PHE A 2 10.029 -7.344 15.276 1.00 1.00 C ATOM 19 CG PHE A 2 9.306 -8.656 15.467 1.00 1.00 C ATOM 20 CD1 PHE A 2 8.427 -9.121 14.481 1.00 1.00 C ATOM 21 CD2 PHE A 2 9.509 -9.404 16.632 1.00 1.00 C ATOM 22 CE1 PHE A 2 7.753 -10.333 14.660 1.00 1.00 C ATOM 23 CE2 PHE A 2 8.835 -10.618 16.811 1.00 1.00 C ATOM 24 CZ PHE A 2 7.956 -11.083 15.825 1.00 1.00 C ATOM 0 H PHE A 2 10.780 -5.075 14.903 1.00 1.00 H new ATOM 0 HA PHE A 2 8.268 -6.251 14.595 1.00 1.00 H new ATOM 0 HB2 PHE A 2 10.523 -7.326 14.305 1.00 1.00 H new ATOM 0 HB3 PHE A 2 10.806 -7.230 16.032 1.00 1.00 H new ATOM 0 HD1 PHE A 2 8.270 -8.543 13.582 1.00 1.00 H new ATOM 0 HD2 PHE A 2 10.186 -9.045 17.393 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.075 -10.691 13.899 1.00 1.00 H new ATOM 0 HE2 PHE A 2 8.993 -11.196 17.710 1.00 1.00 H new ATOM 0 HZ PHE A 2 7.435 -12.019 15.963 1.00 1.00 H new ATOM 34 N LEU A 3 8.963 -5.928 17.788 1.00 1.00 N ATOM 35 CA LEU A 3 8.300 -5.957 19.123 1.00 1.00 C ATOM 36 C LEU A 3 7.051 -5.075 19.110 1.00 1.00 C ATOM 37 O LEU A 3 6.042 -5.402 19.702 1.00 1.00 O ATOM 38 CB LEU A 3 9.340 -5.400 20.093 1.00 1.00 C ATOM 39 CG LEU A 3 9.894 -6.536 20.953 1.00 1.00 C ATOM 40 CD1 LEU A 3 8.807 -7.030 21.911 1.00 1.00 C ATOM 41 CD2 LEU A 3 10.340 -7.689 20.052 1.00 1.00 C ATOM 0 H LEU A 3 9.944 -5.649 17.797 1.00 1.00 H new ATOM 0 HA LEU A 3 7.978 -6.960 19.404 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.148 -4.920 19.541 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.890 -4.636 20.727 1.00 1.00 H new ATOM 0 HG LEU A 3 10.746 -6.172 21.527 1.00 1.00 H new ATOM 0 HD11 LEU A 3 9.203 -7.840 22.524 1.00 1.00 H new ATOM 0 HD12 LEU A 3 8.489 -6.210 22.555 1.00 1.00 H new ATOM 0 HD13 LEU A 3 7.954 -7.392 21.337 1.00 1.00 H new ATOM 0 HD21 LEU A 3 10.735 -8.499 20.666 1.00 1.00 H new ATOM 0 HD22 LEU A 3 9.488 -8.052 19.477 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.115 -7.339 19.370 1.00 1.00 H new ATOM 53 N ASN A 4 7.109 -3.961 18.437 1.00 1.00 N ATOM 54 CA ASN A 4 5.925 -3.064 18.384 1.00 1.00 C ATOM 55 C ASN A 4 4.790 -3.747 17.622 1.00 1.00 C ATOM 56 O ASN A 4 3.641 -3.689 18.012 1.00 1.00 O ATOM 57 CB ASN A 4 6.410 -1.825 17.634 1.00 1.00 C ATOM 58 CG ASN A 4 6.219 -0.587 18.511 1.00 1.00 C ATOM 59 OD1 ASN A 4 5.160 -0.385 19.074 1.00 1.00 O ATOM 60 ND2 ASN A 4 7.205 0.255 18.652 1.00 1.00 N ATOM 0 H ASN A 4 7.926 -3.634 17.921 1.00 1.00 H new ATOM 0 HA ASN A 4 5.540 -2.816 19.373 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.461 -1.936 17.369 1.00 1.00 H new ATOM 0 HB3 ASN A 4 5.856 -1.712 16.702 1.00 1.00 H new ATOM 0 HD21 ASN A 4 7.088 1.084 19.235 1.00 1.00 H new ATOM 0 HD22 ASN A 4 8.093 0.085 18.179 1.00 1.00 H new ATOM 67 N SER A 5 5.106 -4.403 16.540 1.00 1.00 N ATOM 68 CA SER A 5 4.049 -5.099 15.758 1.00 1.00 C ATOM 69 C SER A 5 3.610 -6.363 16.494 1.00 1.00 C ATOM 70 O SER A 5 2.439 -6.671 16.576 1.00 1.00 O ATOM 71 CB SER A 5 4.704 -5.452 14.422 1.00 1.00 C ATOM 72 OG SER A 5 6.095 -5.160 14.481 1.00 1.00 O ATOM 0 H SER A 5 6.051 -4.487 16.164 1.00 1.00 H new ATOM 0 HA SER A 5 3.161 -4.483 15.618 1.00 1.00 H new ATOM 0 HB2 SER A 5 4.553 -6.508 14.199 1.00 1.00 H new ATOM 0 HB3 SER A 5 4.237 -4.886 13.616 1.00 1.00 H new ATOM 0 HG SER A 5 6.514 -5.388 13.625 1.00 1.00 H new ATOM 78 N ALA A 6 4.541 -7.094 17.045 1.00 1.00 N ATOM 79 CA ALA A 6 4.167 -8.329 17.785 1.00 1.00 C ATOM 80 C ALA A 6 3.235 -7.963 18.942 1.00 1.00 C ATOM 81 O ALA A 6 2.468 -8.776 19.419 1.00 1.00 O ATOM 82 CB ALA A 6 5.486 -8.894 18.312 1.00 1.00 C ATOM 0 H ALA A 6 5.540 -6.889 17.014 1.00 1.00 H new ATOM 0 HA ALA A 6 3.644 -9.053 17.160 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.292 -9.809 18.871 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.148 -9.114 17.475 1.00 1.00 H new ATOM 0 HB3 ALA A 6 5.959 -8.162 18.967 1.00 1.00 H new ATOM 88 N MET A 7 3.292 -6.738 19.388 1.00 1.00 N ATOM 89 CA MET A 7 2.409 -6.309 20.505 1.00 1.00 C ATOM 90 C MET A 7 1.107 -5.737 19.947 1.00 1.00 C ATOM 91 O MET A 7 0.029 -6.104 20.368 1.00 1.00 O ATOM 92 CB MET A 7 3.198 -5.230 21.246 1.00 1.00 C ATOM 93 CG MET A 7 3.190 -5.530 22.745 1.00 1.00 C ATOM 94 SD MET A 7 1.954 -4.490 23.561 1.00 1.00 S ATOM 95 CE MET A 7 0.597 -5.687 23.536 1.00 1.00 C ATOM 0 H MET A 7 3.914 -6.016 19.025 1.00 1.00 H new ATOM 0 HA MET A 7 2.140 -7.135 21.164 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.223 -5.196 20.877 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.759 -4.250 21.058 1.00 1.00 H new ATOM 0 HG2 MET A 7 2.965 -6.583 22.915 1.00 1.00 H new ATOM 0 HG3 MET A 7 4.176 -5.343 23.170 1.00 1.00 H new ATOM 0 HE1 MET A 7 -0.101 -5.462 24.342 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.078 -5.629 22.579 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.996 -6.692 23.671 1.00 1.00 H new ATOM 105 N SER A 8 1.195 -4.848 18.995 1.00 1.00 N ATOM 106 CA SER A 8 -0.048 -4.274 18.415 1.00 1.00 C ATOM 107 C SER A 8 -0.894 -5.400 17.825 1.00 1.00 C ATOM 108 O SER A 8 -2.093 -5.455 18.008 1.00 1.00 O ATOM 109 CB SER A 8 0.422 -3.318 17.319 1.00 1.00 C ATOM 110 OG SER A 8 -0.704 -2.848 16.590 1.00 1.00 O ATOM 0 H SER A 8 2.067 -4.498 18.598 1.00 1.00 H new ATOM 0 HA SER A 8 -0.659 -3.758 19.155 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.961 -2.479 17.759 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.116 -3.827 16.650 1.00 1.00 H new ATOM 0 HG SER A 8 -0.406 -2.233 15.887 1.00 1.00 H new ATOM 116 N SER A 9 -0.271 -6.313 17.131 1.00 1.00 N ATOM 117 CA SER A 9 -1.036 -7.445 16.546 1.00 1.00 C ATOM 118 C SER A 9 -1.769 -8.194 17.659 1.00 1.00 C ATOM 119 O SER A 9 -2.759 -8.859 17.429 1.00 1.00 O ATOM 120 CB SER A 9 0.014 -8.343 15.894 1.00 1.00 C ATOM 121 OG SER A 9 0.822 -8.930 16.906 1.00 1.00 O ATOM 0 H SER A 9 0.732 -6.322 16.945 1.00 1.00 H new ATOM 0 HA SER A 9 -1.785 -7.117 15.825 1.00 1.00 H new ATOM 0 HB2 SER A 9 -0.471 -9.120 15.303 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.632 -7.762 15.210 1.00 1.00 H new ATOM 0 HG SER A 9 1.632 -8.392 17.031 1.00 1.00 H new ATOM 127 N LEU A 10 -1.287 -8.089 18.869 1.00 1.00 N ATOM 128 CA LEU A 10 -1.951 -8.793 19.997 1.00 1.00 C ATOM 129 C LEU A 10 -3.029 -7.906 20.623 1.00 1.00 C ATOM 130 O LEU A 10 -4.190 -8.258 20.655 1.00 1.00 O ATOM 131 CB LEU A 10 -0.835 -9.081 20.999 1.00 1.00 C ATOM 132 CG LEU A 10 -0.661 -10.592 21.142 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.354 -10.891 22.245 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.005 -11.227 21.499 1.00 1.00 C ATOM 0 H LEU A 10 -0.462 -7.545 19.122 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.450 -9.706 19.674 1.00 1.00 H new ATOM 0 HB2 LEU A 10 0.097 -8.626 20.663 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.075 -8.638 21.966 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.301 -11.005 20.200 1.00 1.00 H new ATOM 0 HD11 LEU A 10 0.476 -11.970 22.345 1.00 1.00 H new ATOM 0 HD12 LEU A 10 1.313 -10.440 21.989 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.002 -10.477 23.189 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -1.882 -12.305 21.601 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.365 -10.812 22.440 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -2.727 -11.017 20.710 1.00 1.00 H new ATOM 146 N TYR A 11 -2.659 -6.758 21.123 1.00 1.00 N ATOM 147 CA TYR A 11 -3.675 -5.861 21.745 1.00 1.00 C ATOM 148 C TYR A 11 -4.406 -5.068 20.666 1.00 1.00 C ATOM 149 O TYR A 11 -5.612 -4.925 20.693 1.00 1.00 O ATOM 150 CB TYR A 11 -2.882 -4.924 22.655 1.00 1.00 C ATOM 151 CG TYR A 11 -3.529 -4.884 24.017 1.00 1.00 C ATOM 152 CD1 TYR A 11 -4.007 -6.064 24.600 1.00 1.00 C ATOM 153 CD2 TYR A 11 -3.648 -3.668 24.699 1.00 1.00 C ATOM 154 CE1 TYR A 11 -4.603 -6.026 25.867 1.00 1.00 C ATOM 155 CE2 TYR A 11 -4.246 -3.630 25.964 1.00 1.00 C ATOM 156 CZ TYR A 11 -4.723 -4.809 26.548 1.00 1.00 C ATOM 157 OH TYR A 11 -5.310 -4.770 27.797 1.00 1.00 O ATOM 0 H TYR A 11 -1.702 -6.404 21.128 1.00 1.00 H new ATOM 0 HA TYR A 11 -4.431 -6.418 22.299 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.851 -5.268 22.740 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.850 -3.923 22.226 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -3.916 -7.002 24.073 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.278 -2.758 24.249 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -4.970 -6.936 26.319 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -4.339 -2.691 26.489 1.00 1.00 H new ATOM 0 HH TYR A 11 -5.312 -3.848 28.129 1.00 1.00 H new ATOM 167 N SER A 12 -3.685 -4.561 19.709 1.00 1.00 N ATOM 168 CA SER A 12 -4.337 -3.787 18.620 1.00 1.00 C ATOM 169 C SER A 12 -4.801 -4.745 17.520 1.00 1.00 C ATOM 170 O SER A 12 -5.127 -4.339 16.423 1.00 1.00 O ATOM 171 CB SER A 12 -3.257 -2.838 18.100 1.00 1.00 C ATOM 172 OG SER A 12 -2.832 -1.987 19.156 1.00 1.00 O ATOM 0 H SER A 12 -2.672 -4.649 19.633 1.00 1.00 H new ATOM 0 HA SER A 12 -5.215 -3.238 18.960 1.00 1.00 H new ATOM 0 HB2 SER A 12 -2.412 -3.407 17.714 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.646 -2.244 17.273 1.00 1.00 H new ATOM 0 HG SER A 12 -2.105 -1.411 18.840 1.00 1.00 H new ATOM 178 N GLY A 13 -4.828 -6.018 17.813 1.00 1.00 N ATOM 179 CA GLY A 13 -5.266 -7.011 16.797 1.00 1.00 C ATOM 180 C GLY A 13 -6.679 -7.497 17.126 1.00 1.00 C ATOM 181 O GLY A 13 -7.537 -7.556 16.268 1.00 1.00 O ATOM 0 H GLY A 13 -4.564 -6.411 18.716 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -5.248 -6.562 15.804 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -4.576 -7.855 16.778 1.00 1.00 H new ATOM 185 N TRP A 14 -6.933 -7.847 18.359 1.00 1.00 N ATOM 186 CA TRP A 14 -8.297 -8.328 18.722 1.00 1.00 C ATOM 187 C TRP A 14 -9.263 -7.147 18.813 1.00 1.00 C ATOM 188 O TRP A 14 -10.440 -7.273 18.541 1.00 1.00 O ATOM 189 CB TRP A 14 -8.138 -9.029 20.076 1.00 1.00 C ATOM 190 CG TRP A 14 -8.102 -8.035 21.197 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.987 -7.680 21.876 1.00 1.00 C ATOM 192 CD2 TRP A 14 -9.201 -7.284 21.795 1.00 1.00 C ATOM 193 NE1 TRP A 14 -7.330 -6.760 22.850 1.00 1.00 N ATOM 194 CE2 TRP A 14 -8.681 -6.483 22.841 1.00 1.00 C ATOM 195 CE3 TRP A 14 -10.583 -7.218 21.535 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -9.501 -5.650 23.603 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -11.411 -6.380 22.301 1.00 1.00 C ATOM 198 CH2 TRP A 14 -10.872 -5.598 23.333 1.00 1.00 C ATOM 0 H TRP A 14 -6.260 -7.821 19.125 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.709 -9.008 17.976 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -8.964 -9.724 20.228 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.221 -9.618 20.079 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.991 -8.054 21.688 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -6.664 -6.337 23.497 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -11.009 -7.815 20.742 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -9.080 -5.050 24.396 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -12.470 -6.338 22.094 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -11.515 -4.957 23.918 1.00 1.00 H new ATOM 209 N SER A 15 -8.774 -5.997 19.181 1.00 1.00 N ATOM 210 CA SER A 15 -9.664 -4.815 19.272 1.00 1.00 C ATOM 211 C SER A 15 -9.290 -3.793 18.200 1.00 1.00 C ATOM 212 O SER A 15 -10.106 -2.999 17.776 1.00 1.00 O ATOM 213 CB SER A 15 -9.420 -4.239 20.664 1.00 1.00 C ATOM 214 OG SER A 15 -10.166 -3.038 20.814 1.00 1.00 O ATOM 0 H SER A 15 -7.797 -5.827 19.422 1.00 1.00 H new ATOM 0 HA SER A 15 -10.711 -5.075 19.117 1.00 1.00 H new ATOM 0 HB2 SER A 15 -9.715 -4.961 21.425 1.00 1.00 H new ATOM 0 HB3 SER A 15 -8.358 -4.041 20.807 1.00 1.00 H new ATOM 0 HG SER A 15 -10.277 -2.839 21.767 1.00 1.00 H new ATOM 220 N SER A 16 -8.057 -3.799 17.765 1.00 1.00 N ATOM 221 CA SER A 16 -7.633 -2.815 16.729 1.00 1.00 C ATOM 222 C SER A 16 -8.203 -1.441 17.078 1.00 1.00 C ATOM 223 O SER A 16 -8.440 -0.614 16.221 1.00 1.00 O ATOM 224 CB SER A 16 -8.227 -3.330 15.418 1.00 1.00 C ATOM 225 OG SER A 16 -7.286 -3.141 14.370 1.00 1.00 O ATOM 0 H SER A 16 -7.329 -4.440 18.081 1.00 1.00 H new ATOM 0 HA SER A 16 -6.550 -2.714 16.661 1.00 1.00 H new ATOM 0 HB2 SER A 16 -8.479 -4.386 15.510 1.00 1.00 H new ATOM 0 HB3 SER A 16 -9.152 -2.800 15.192 1.00 1.00 H new ATOM 0 HG SER A 16 -6.397 -3.417 14.675 1.00 1.00 H new ATOM 231 N PHE A 17 -8.434 -1.202 18.340 1.00 1.00 N ATOM 232 CA PHE A 17 -8.997 0.105 18.767 1.00 1.00 C ATOM 233 C PHE A 17 -8.223 0.646 19.969 1.00 1.00 C ATOM 234 O PHE A 17 -7.916 1.819 20.047 1.00 1.00 O ATOM 235 CB PHE A 17 -10.442 -0.204 19.154 1.00 1.00 C ATOM 236 CG PHE A 17 -11.174 1.085 19.441 1.00 1.00 C ATOM 237 CD1 PHE A 17 -11.119 1.651 20.719 1.00 1.00 C ATOM 238 CD2 PHE A 17 -11.907 1.714 18.427 1.00 1.00 C ATOM 239 CE1 PHE A 17 -11.795 2.848 20.985 1.00 1.00 C ATOM 240 CE2 PHE A 17 -12.584 2.911 18.692 1.00 1.00 C ATOM 241 CZ PHE A 17 -12.527 3.478 19.971 1.00 1.00 C ATOM 0 H PHE A 17 -8.255 -1.862 19.097 1.00 1.00 H new ATOM 0 HA PHE A 17 -8.934 0.862 17.985 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -10.938 -0.744 18.348 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -10.464 -0.850 20.031 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -10.555 1.164 21.501 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -11.950 1.276 17.441 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -11.752 3.285 21.972 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -13.150 3.396 17.910 1.00 1.00 H new ATOM 0 HZ PHE A 17 -13.048 4.402 20.176 1.00 1.00 H new ATOM 251 N THR A 18 -7.905 -0.205 20.906 1.00 1.00 N ATOM 252 CA THR A 18 -7.148 0.253 22.108 1.00 1.00 C ATOM 253 C THR A 18 -6.046 1.232 21.696 1.00 1.00 C ATOM 254 O THR A 18 -5.740 2.173 22.402 1.00 1.00 O ATOM 255 CB THR A 18 -6.540 -1.018 22.701 1.00 1.00 C ATOM 256 OG1 THR A 18 -5.556 -1.528 21.813 1.00 1.00 O ATOM 257 CG2 THR A 18 -7.637 -2.064 22.905 1.00 1.00 C ATOM 0 H THR A 18 -8.136 -1.198 20.892 1.00 1.00 H new ATOM 0 HA THR A 18 -7.785 0.773 22.824 1.00 1.00 H new ATOM 0 HB THR A 18 -6.079 -0.787 23.661 1.00 1.00 H new ATOM 0 HG1 THR A 18 -5.164 -2.342 22.192 1.00 1.00 H new ATOM 0 HG21 THR A 18 -7.202 -2.970 23.328 1.00 1.00 H new ATOM 0 HG22 THR A 18 -8.392 -1.672 23.586 1.00 1.00 H new ATOM 0 HG23 THR A 18 -8.100 -2.297 21.946 1.00 1.00 H new ATOM 265 N THR A 19 -5.449 1.019 20.556 1.00 1.00 N ATOM 266 CA THR A 19 -4.372 1.940 20.098 1.00 1.00 C ATOM 267 C THR A 19 -4.985 3.249 19.596 1.00 1.00 C ATOM 268 O THR A 19 -4.409 4.309 19.733 1.00 1.00 O ATOM 269 CB THR A 19 -3.674 1.197 18.958 1.00 1.00 C ATOM 270 OG1 THR A 19 -2.441 1.839 18.662 1.00 1.00 O ATOM 271 CG2 THR A 19 -4.566 1.204 17.716 1.00 1.00 C ATOM 0 H THR A 19 -5.660 0.248 19.923 1.00 1.00 H new ATOM 0 HA THR A 19 -3.677 2.199 20.896 1.00 1.00 H new ATOM 0 HB THR A 19 -3.486 0.166 19.259 1.00 1.00 H new ATOM 0 HG1 THR A 19 -1.991 1.363 17.933 1.00 1.00 H new ATOM 0 HG21 THR A 19 -4.066 0.674 16.906 1.00 1.00 H new ATOM 0 HG22 THR A 19 -5.511 0.710 17.944 1.00 1.00 H new ATOM 0 HG23 THR A 19 -4.758 2.233 17.412 1.00 1.00 H new ATOM 279 N GLY A 20 -6.153 3.179 19.020 1.00 1.00 N ATOM 280 CA GLY A 20 -6.810 4.413 18.515 1.00 1.00 C ATOM 281 C GLY A 20 -7.092 5.353 19.688 1.00 1.00 C ATOM 282 O GLY A 20 -7.107 6.559 19.542 1.00 1.00 O ATOM 0 H GLY A 20 -6.681 2.318 18.878 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.169 4.907 17.785 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.740 4.161 18.005 1.00 1.00 H new ATOM 286 N ALA A 21 -7.313 4.807 20.852 1.00 1.00 N ATOM 287 CA ALA A 21 -7.591 5.662 22.040 1.00 1.00 C ATOM 288 C ALA A 21 -6.279 6.181 22.635 1.00 1.00 C ATOM 289 O ALA A 21 -6.208 7.287 23.135 1.00 1.00 O ATOM 290 CB ALA A 21 -8.301 4.738 23.032 1.00 1.00 C ATOM 0 H ALA A 21 -7.313 3.803 21.032 1.00 1.00 H new ATOM 0 HA ALA A 21 -8.194 6.535 21.791 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -8.541 5.293 23.939 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -9.220 4.360 22.584 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -7.648 3.902 23.281 1.00 1.00 H new ATOM 296 N SER A 22 -5.242 5.391 22.588 1.00 1.00 N ATOM 297 CA SER A 22 -3.936 5.838 23.152 1.00 1.00 C ATOM 298 C SER A 22 -3.266 6.843 22.212 1.00 1.00 C ATOM 299 O SER A 22 -2.492 7.681 22.633 1.00 1.00 O ATOM 300 CB SER A 22 -3.097 4.565 23.259 1.00 1.00 C ATOM 301 OG SER A 22 -3.958 3.433 23.245 1.00 1.00 O ATOM 0 H SER A 22 -5.242 4.455 22.183 1.00 1.00 H new ATOM 0 HA SER A 22 -4.052 6.335 24.115 1.00 1.00 H new ATOM 0 HB2 SER A 22 -2.391 4.510 22.430 1.00 1.00 H new ATOM 0 HB3 SER A 22 -2.510 4.579 24.177 1.00 1.00 H new ATOM 0 HG SER A 22 -4.210 3.225 22.321 1.00 1.00 H new ATOM 307 N LYS A 23 -3.556 6.767 20.943 1.00 1.00 N ATOM 308 CA LYS A 23 -2.933 7.719 19.978 1.00 1.00 C ATOM 309 C LYS A 23 -3.017 9.149 20.519 1.00 1.00 C ATOM 310 O LYS A 23 -2.013 9.841 20.465 1.00 1.00 O ATOM 311 CB LYS A 23 -3.756 7.579 18.698 1.00 1.00 C ATOM 312 CG LYS A 23 -2.868 7.031 17.578 1.00 1.00 C ATOM 313 CD LYS A 23 -2.415 8.179 16.677 1.00 1.00 C ATOM 314 CE LYS A 23 -3.586 8.629 15.798 1.00 1.00 C ATOM 315 NZ LYS A 23 -3.087 8.501 14.401 1.00 1.00 N ATOM 316 OXT LYS A 23 -4.082 9.527 20.979 1.00 1.00 O ATOM 0 H LYS A 23 -4.197 6.088 20.532 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.878 7.506 19.808 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -4.600 6.911 18.867 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.168 8.546 18.410 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.001 6.524 18.002 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.416 6.291 16.994 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.059 9.013 17.283 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -1.580 7.859 16.054 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.465 8.006 15.962 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.876 9.656 16.021 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -3.833 8.792 13.738 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -2.254 9.110 14.273 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.825 7.512 14.215 1.00 1.00 H new