USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 315 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 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot -60:sc= 0.334 USER MOD Single : A 7 ASN : amide:sc= -0.614 K(o=-0.61,f=-5.9!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 12 SER OG : rot -11:sc= 1.4 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -157:sc= -0.089 (180deg=-1.14) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.916! C(o=-6.2!,f=-0.92!) USER MOD Single : A 17 MET CE :methyl -163:sc= 0 (180deg=-0.161) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.555 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0846 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.203 K(o=-0.2,f=-2.6!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ASN A 3 -35.951 -0.768 -5.512 1.00 1.00 N ATOM 25 CA ASN A 3 -37.057 -1.312 -6.297 1.00 1.00 C ATOM 26 C ASN A 3 -37.055 -0.703 -7.703 1.00 1.00 C ATOM 27 O ASN A 3 -37.100 0.518 -7.856 1.00 1.00 O ATOM 28 CB ASN A 3 -38.397 -1.006 -5.604 1.00 1.00 C ATOM 29 CG ASN A 3 -38.206 -0.966 -4.088 1.00 1.00 C ATOM 30 OD1 ASN A 3 -38.153 -2.012 -3.443 1.00 1.00 O ATOM 31 ND2 ASN A 3 -38.098 0.186 -3.473 1.00 1.00 N ATOM 0 HA ASN A 3 -36.932 -2.392 -6.375 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -38.787 -0.051 -5.955 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -39.133 -1.766 -5.866 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -37.970 0.214 -2.461 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -38.142 1.055 -4.006 1.00 1.00 H new ATOM 38 N SER A 4 -37.012 -1.556 -8.723 1.00 1.00 N ATOM 39 CA SER A 4 -37.012 -1.068 -10.105 1.00 1.00 C ATOM 40 C SER A 4 -35.871 -0.083 -10.326 1.00 1.00 C ATOM 41 O SER A 4 -36.075 1.016 -10.843 1.00 1.00 O ATOM 42 CB SER A 4 -38.345 -0.379 -10.405 1.00 1.00 C ATOM 43 OG SER A 4 -38.279 0.979 -9.988 1.00 1.00 O ATOM 0 H SER A 4 -36.977 -2.571 -8.626 1.00 1.00 H new ATOM 0 HA SER A 4 -36.876 -1.918 -10.774 1.00 1.00 H new ATOM 0 HB2 SER A 4 -38.563 -0.433 -11.472 1.00 1.00 H new ATOM 0 HB3 SER A 4 -39.156 -0.891 -9.887 1.00 1.00 H new ATOM 0 HG SER A 4 -38.100 1.017 -9.025 1.00 1.00 H new ATOM 49 N ARG A 5 -34.670 -0.477 -9.919 1.00 1.00 N ATOM 50 CA ARG A 5 -33.501 0.390 -10.068 1.00 1.00 C ATOM 51 C ARG A 5 -33.206 0.685 -11.539 1.00 1.00 C ATOM 52 O ARG A 5 -33.398 1.811 -11.990 1.00 1.00 O ATOM 53 CB ARG A 5 -32.275 -0.261 -9.418 1.00 1.00 C ATOM 54 CG ARG A 5 -32.470 -0.316 -7.900 1.00 1.00 C ATOM 55 CD ARG A 5 -31.250 -0.973 -7.253 1.00 1.00 C ATOM 56 NE ARG A 5 -31.445 -1.103 -5.811 1.00 1.00 N ATOM 57 CZ ARG A 5 -31.341 -0.052 -5.003 1.00 1.00 C ATOM 58 NH1 ARG A 5 -31.499 -0.202 -3.715 1.00 1.00 N ATOM 59 NH2 ARG A 5 -31.080 1.126 -5.494 1.00 1.00 N ATOM 0 H ARG A 5 -34.478 -1.381 -9.487 1.00 1.00 H new ATOM 0 HA ARG A 5 -33.723 1.333 -9.569 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -32.131 -1.267 -9.813 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -31.377 0.308 -9.660 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -32.608 0.690 -7.504 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -33.371 -0.880 -7.658 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -31.082 -1.956 -7.694 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -30.359 -0.377 -7.454 1.00 1.00 H new ATOM 0 HE ARG A 5 -31.665 -2.017 -5.416 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -31.702 -1.125 -3.330 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -31.419 0.603 -3.094 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -30.955 1.243 -6.500 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -31.001 1.931 -4.873 1.00 1.00 H new ATOM 73 N ARG A 6 -32.736 -0.329 -12.276 1.00 1.00 N ATOM 74 CA ARG A 6 -32.403 -0.183 -13.701 1.00 1.00 C ATOM 75 C ARG A 6 -31.399 0.954 -13.919 1.00 1.00 C ATOM 76 O ARG A 6 -31.556 2.045 -13.373 1.00 1.00 O ATOM 77 CB ARG A 6 -33.703 0.012 -14.546 1.00 1.00 C ATOM 78 CG ARG A 6 -33.892 1.466 -15.034 1.00 1.00 C ATOM 79 CD ARG A 6 -35.205 1.571 -15.816 1.00 1.00 C ATOM 80 NE ARG A 6 -36.329 1.204 -14.963 1.00 1.00 N ATOM 81 CZ ARG A 6 -36.844 2.068 -14.096 1.00 1.00 C ATOM 82 NH1 ARG A 6 -37.864 1.722 -13.359 1.00 1.00 N ATOM 83 NH2 ARG A 6 -36.323 3.260 -13.973 1.00 1.00 N ATOM 0 H ARG A 6 -32.576 -1.266 -11.907 1.00 1.00 H new ATOM 0 HA ARG A 6 -31.922 -1.099 -14.042 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -33.673 -0.654 -15.408 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -34.566 -0.280 -13.948 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -33.906 2.148 -14.184 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -33.054 1.761 -15.666 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -35.336 2.588 -16.186 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -35.171 0.917 -16.687 1.00 1.00 H new ATOM 0 HE ARG A 6 -36.727 0.267 -15.033 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -38.265 0.788 -13.449 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -38.260 2.385 -12.693 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -35.520 3.527 -14.543 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -36.719 3.923 -13.307 1.00 1.00 H new ATOM 97 N ASN A 7 -30.366 0.690 -14.722 1.00 1.00 N ATOM 98 CA ASN A 7 -29.354 1.707 -14.998 1.00 1.00 C ATOM 99 C ASN A 7 -28.721 2.188 -13.699 1.00 1.00 C ATOM 100 O ASN A 7 -28.768 3.375 -13.379 1.00 1.00 O ATOM 101 CB ASN A 7 -29.984 2.897 -15.726 1.00 1.00 C ATOM 102 CG ASN A 7 -28.897 3.904 -16.115 1.00 1.00 C ATOM 103 OD1 ASN A 7 -27.710 3.605 -15.984 1.00 1.00 O ATOM 104 ND2 ASN A 7 -29.222 5.085 -16.582 1.00 1.00 N ATOM 0 H ASN A 7 -30.211 -0.205 -15.185 1.00 1.00 H new ATOM 0 HA ASN A 7 -28.585 1.263 -15.630 1.00 1.00 H new ATOM 0 HB2 ASN A 7 -30.509 2.553 -16.617 1.00 1.00 H new ATOM 0 HB3 ASN A 7 -30.724 3.377 -15.085 1.00 1.00 H new ATOM 0 HD21 ASN A 7 -28.493 5.752 -16.835 1.00 1.00 H new ATOM 0 HD22 ASN A 7 -30.204 5.337 -16.692 1.00 1.00 H new ATOM 111 N ARG A 8 -28.139 1.254 -12.949 1.00 1.00 N ATOM 112 CA ARG A 8 -27.507 1.596 -11.669 1.00 1.00 C ATOM 113 C ARG A 8 -26.732 2.909 -11.806 1.00 1.00 C ATOM 114 O ARG A 8 -27.164 3.939 -11.291 1.00 1.00 O ATOM 115 CB ARG A 8 -26.563 0.461 -11.198 1.00 1.00 C ATOM 116 CG ARG A 8 -26.470 0.432 -9.658 1.00 1.00 C ATOM 117 CD ARG A 8 -27.710 -0.248 -9.049 1.00 1.00 C ATOM 118 NE ARG A 8 -27.460 -0.606 -7.658 1.00 1.00 N ATOM 119 CZ ARG A 8 -27.468 0.313 -6.697 1.00 1.00 C ATOM 120 NH1 ARG A 8 -27.280 -0.043 -5.455 1.00 1.00 N ATOM 121 NH2 ARG A 8 -27.657 1.567 -6.997 1.00 1.00 N ATOM 0 H ARG A 8 -28.090 0.266 -13.198 1.00 1.00 H new ATOM 0 HA ARG A 8 -28.288 1.719 -10.919 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -26.929 -0.498 -11.563 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -25.570 0.606 -11.624 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -25.570 -0.102 -9.353 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -26.382 1.449 -9.275 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -28.567 0.422 -9.110 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -27.961 -1.141 -9.622 1.00 1.00 H new ATOM 0 HE ARG A 8 -27.275 -1.580 -7.417 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -27.127 -1.025 -5.223 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -27.286 0.660 -4.716 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -27.799 1.843 -7.969 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -27.663 2.272 -6.260 1.00 1.00 H new ATOM 135 N LEU A 9 -25.606 2.874 -12.515 1.00 1.00 N ATOM 136 CA LEU A 9 -24.810 4.085 -12.717 1.00 1.00 C ATOM 137 C LEU A 9 -23.746 3.850 -13.801 1.00 1.00 C ATOM 138 O LEU A 9 -22.646 4.377 -13.696 1.00 1.00 O ATOM 139 CB LEU A 9 -24.138 4.495 -11.376 1.00 1.00 C ATOM 140 CG LEU A 9 -24.174 6.026 -11.126 1.00 1.00 C ATOM 141 CD1 LEU A 9 -23.565 6.802 -12.302 1.00 1.00 C ATOM 142 CD2 LEU A 9 -25.613 6.504 -10.871 1.00 1.00 C ATOM 0 H LEU A 9 -25.227 2.035 -12.954 1.00 1.00 H new ATOM 0 HA LEU A 9 -25.463 4.892 -13.049 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -24.640 3.986 -10.553 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -23.102 4.156 -11.376 1.00 1.00 H new ATOM 0 HG LEU A 9 -23.573 6.224 -10.239 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -23.607 7.871 -12.093 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -22.527 6.499 -12.439 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -24.128 6.588 -13.210 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -25.614 7.580 -10.698 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -26.232 6.275 -11.739 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -26.015 5.996 -9.995 1.00 1.00 H new ATOM 154 N LEU A 10 -24.086 3.039 -14.818 1.00 1.00 N ATOM 155 CA LEU A 10 -23.155 2.700 -15.925 1.00 1.00 C ATOM 156 C LEU A 10 -21.693 2.846 -15.515 1.00 1.00 C ATOM 157 O LEU A 10 -21.173 3.956 -15.396 1.00 1.00 O ATOM 158 CB LEU A 10 -23.409 3.571 -17.172 1.00 1.00 C ATOM 159 CG LEU A 10 -23.587 5.062 -16.787 1.00 1.00 C ATOM 160 CD1 LEU A 10 -23.034 5.962 -17.905 1.00 1.00 C ATOM 161 CD2 LEU A 10 -25.078 5.380 -16.588 1.00 1.00 C ATOM 0 H LEU A 10 -25.003 2.600 -14.902 1.00 1.00 H new ATOM 0 HA LEU A 10 -23.351 1.655 -16.166 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -22.575 3.469 -17.866 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -24.300 3.218 -17.690 1.00 1.00 H new ATOM 0 HG LEU A 10 -23.044 5.248 -15.860 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -23.163 7.008 -17.627 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -21.974 5.753 -18.050 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -23.573 5.764 -18.832 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -25.193 6.430 -16.318 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -25.619 5.182 -17.513 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -25.480 4.754 -15.792 1.00 1.00 H new ATOM 173 N GLN A 11 -21.026 1.722 -15.310 1.00 1.00 N ATOM 174 CA GLN A 11 -19.623 1.758 -14.908 1.00 1.00 C ATOM 175 C GLN A 11 -19.534 2.348 -13.502 1.00 1.00 C ATOM 176 O GLN A 11 -20.385 3.135 -13.096 1.00 1.00 O ATOM 177 CB GLN A 11 -18.790 2.582 -15.944 1.00 1.00 C ATOM 178 CG GLN A 11 -18.158 3.836 -15.317 1.00 1.00 C ATOM 179 CD GLN A 11 -17.377 4.612 -16.374 1.00 1.00 C ATOM 180 OE1 GLN A 11 -16.803 4.016 -17.285 1.00 1.00 O ATOM 181 NE2 GLN A 11 -17.318 5.914 -16.304 1.00 1.00 N ATOM 0 H GLN A 11 -21.421 0.787 -15.412 1.00 1.00 H new ATOM 0 HA GLN A 11 -19.204 0.752 -14.889 1.00 1.00 H new ATOM 0 HB2 GLN A 11 -18.005 1.951 -16.360 1.00 1.00 H new ATOM 0 HB3 GLN A 11 -19.434 2.877 -16.772 1.00 1.00 H new ATOM 0 HG2 GLN A 11 -18.935 4.470 -14.889 1.00 1.00 H new ATOM 0 HG3 GLN A 11 -17.495 3.550 -14.501 1.00 1.00 H new ATOM 0 HE21 GLN A 11 -17.794 6.406 -15.548 1.00 1.00 H new ATOM 0 HE22 GLN A 11 -16.796 6.439 -17.005 1.00 1.00 H new ATOM 190 N SER A 12 -18.504 1.957 -12.773 1.00 1.00 N ATOM 191 CA SER A 12 -18.318 2.449 -11.403 1.00 1.00 C ATOM 192 C SER A 12 -19.514 2.040 -10.527 1.00 1.00 C ATOM 193 O SER A 12 -20.565 2.680 -10.565 1.00 1.00 O ATOM 194 CB SER A 12 -18.188 3.978 -11.417 1.00 1.00 C ATOM 195 OG SER A 12 -19.481 4.567 -11.440 1.00 1.00 O ATOM 0 H SER A 12 -17.786 1.308 -13.094 1.00 1.00 H new ATOM 0 HA SER A 12 -17.410 2.011 -10.990 1.00 1.00 H new ATOM 0 HB2 SER A 12 -17.640 4.314 -10.537 1.00 1.00 H new ATOM 0 HB3 SER A 12 -17.617 4.296 -12.289 1.00 1.00 H new ATOM 0 HG SER A 12 -20.153 3.875 -11.615 1.00 1.00 H new ATOM 201 N ASP A 13 -19.358 0.966 -9.746 1.00 1.00 N ATOM 202 CA ASP A 13 -20.444 0.499 -8.886 1.00 1.00 C ATOM 203 C ASP A 13 -20.692 1.485 -7.745 1.00 1.00 C ATOM 204 O ASP A 13 -19.758 2.098 -7.231 1.00 1.00 O ATOM 205 CB ASP A 13 -20.103 -0.880 -8.312 1.00 1.00 C ATOM 206 CG ASP A 13 -18.824 -0.801 -7.484 1.00 1.00 C ATOM 207 OD1 ASP A 13 -18.217 0.258 -7.463 1.00 1.00 O ATOM 208 OD2 ASP A 13 -18.470 -1.802 -6.882 1.00 1.00 O ATOM 0 H ASP A 13 -18.503 0.413 -9.693 1.00 1.00 H new ATOM 0 HA ASP A 13 -21.350 0.426 -9.487 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -20.925 -1.238 -7.692 1.00 1.00 H new ATOM 0 HB3 ASP A 13 -19.978 -1.599 -9.122 1.00 1.00 H new ATOM 213 N TYR A 14 -21.959 1.641 -7.366 1.00 1.00 N ATOM 214 CA TYR A 14 -22.324 2.558 -6.303 1.00 1.00 C ATOM 215 C TYR A 14 -21.659 2.193 -4.987 1.00 1.00 C ATOM 216 O TYR A 14 -21.679 2.990 -4.048 1.00 1.00 O ATOM 217 CB TYR A 14 -23.849 2.568 -6.131 1.00 1.00 C ATOM 218 CG TYR A 14 -24.247 3.656 -5.167 1.00 1.00 C ATOM 219 CD1 TYR A 14 -24.616 4.915 -5.652 1.00 1.00 C ATOM 220 CD2 TYR A 14 -24.241 3.407 -3.792 1.00 1.00 C ATOM 221 CE1 TYR A 14 -24.977 5.929 -4.755 1.00 1.00 C ATOM 222 CE2 TYR A 14 -24.601 4.418 -2.895 1.00 1.00 C ATOM 223 CZ TYR A 14 -24.969 5.680 -3.377 1.00 1.00 C ATOM 224 OH TYR A 14 -25.323 6.679 -2.492 1.00 1.00 O ATOM 0 H TYR A 14 -22.745 1.142 -7.782 1.00 1.00 H new ATOM 0 HA TYR A 14 -21.975 3.551 -6.585 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -24.332 2.729 -7.095 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -24.189 1.600 -5.762 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -24.623 5.105 -6.715 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -23.958 2.433 -3.421 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -25.261 6.902 -5.126 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -24.595 4.226 -1.832 1.00 1.00 H new ATOM 0 HH TYR A 14 -25.265 6.339 -1.575 1.00 1.00 H new ATOM 234 N MET A 15 -21.069 0.994 -4.936 1.00 1.00 N ATOM 235 CA MET A 15 -20.379 0.487 -3.734 1.00 1.00 C ATOM 236 C MET A 15 -20.638 1.369 -2.511 1.00 1.00 C ATOM 237 O MET A 15 -19.809 2.197 -2.136 1.00 1.00 O ATOM 238 CB MET A 15 -18.875 0.389 -4.017 1.00 1.00 C ATOM 239 CG MET A 15 -18.107 -0.121 -2.784 1.00 1.00 C ATOM 240 SD MET A 15 -18.773 -1.719 -2.242 1.00 1.00 S ATOM 241 CE MET A 15 -19.160 -1.263 -0.529 1.00 1.00 C ATOM 0 H MET A 15 -21.054 0.345 -5.723 1.00 1.00 H new ATOM 0 HA MET A 15 -20.776 -0.502 -3.503 1.00 1.00 H new ATOM 0 HB2 MET A 15 -18.704 -0.283 -4.858 1.00 1.00 H new ATOM 0 HB3 MET A 15 -18.493 1.368 -4.307 1.00 1.00 H new ATOM 0 HG2 MET A 15 -17.049 -0.223 -3.023 1.00 1.00 H new ATOM 0 HG3 MET A 15 -18.182 0.605 -1.975 1.00 1.00 H new ATOM 0 HE1 MET A 15 -19.192 -2.161 0.088 1.00 1.00 H new ATOM 0 HE2 MET A 15 -18.392 -0.589 -0.149 1.00 1.00 H new ATOM 0 HE3 MET A 15 -20.129 -0.765 -0.495 1.00 1.00 H new ATOM 251 N ASN A 16 -21.826 1.201 -1.928 1.00 1.00 N ATOM 252 CA ASN A 16 -22.247 1.994 -0.757 1.00 1.00 C ATOM 253 C ASN A 16 -21.047 2.395 0.101 1.00 1.00 C ATOM 254 O ASN A 16 -20.072 1.656 0.185 1.00 1.00 O ATOM 255 CB ASN A 16 -23.247 1.209 0.111 1.00 1.00 C ATOM 256 CG ASN A 16 -23.713 2.076 1.277 1.00 1.00 C ATOM 257 OD1 ASN A 16 -23.607 3.375 1.195 1.00 1.00 O flip ATOM 258 ND2 ASN A 16 -24.180 1.559 2.291 1.00 1.00 N flip ATOM 0 H ASN A 16 -22.520 0.523 -2.244 1.00 1.00 H new ATOM 0 HA ASN A 16 -22.729 2.894 -1.137 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -24.103 0.903 -0.491 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -22.780 0.299 0.487 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -24.263 0.544 2.354 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -24.485 2.145 3.068 1.00 1.00 H new ATOM 265 N MET A 17 -21.133 3.590 0.690 1.00 1.00 N ATOM 266 CA MET A 17 -20.054 4.155 1.526 1.00 1.00 C ATOM 267 C MET A 17 -19.105 4.963 0.651 1.00 1.00 C ATOM 268 O MET A 17 -18.950 6.169 0.836 1.00 1.00 O ATOM 269 CB MET A 17 -19.247 3.072 2.288 1.00 1.00 C ATOM 270 CG MET A 17 -20.180 2.082 3.049 1.00 1.00 C ATOM 271 SD MET A 17 -19.836 0.374 2.532 1.00 1.00 S ATOM 272 CE MET A 17 -21.275 -0.419 3.303 1.00 1.00 C ATOM 0 H MET A 17 -21.948 4.198 0.605 1.00 1.00 H new ATOM 0 HA MET A 17 -20.530 4.789 2.274 1.00 1.00 H new ATOM 0 HB2 MET A 17 -18.627 2.518 1.583 1.00 1.00 H new ATOM 0 HB3 MET A 17 -18.572 3.553 2.996 1.00 1.00 H new ATOM 0 HG2 MET A 17 -20.029 2.182 4.124 1.00 1.00 H new ATOM 0 HG3 MET A 17 -21.223 2.327 2.849 1.00 1.00 H new ATOM 0 HE1 MET A 17 -21.107 -1.494 3.368 1.00 1.00 H new ATOM 0 HE2 MET A 17 -21.421 -0.014 4.304 1.00 1.00 H new ATOM 0 HE3 MET A 17 -22.163 -0.226 2.701 1.00 1.00 H new ATOM 282 N THR A 18 -18.486 4.299 -0.317 1.00 1.00 N ATOM 283 CA THR A 18 -17.569 4.976 -1.232 1.00 1.00 C ATOM 284 C THR A 18 -17.064 3.993 -2.300 1.00 1.00 C ATOM 285 O THR A 18 -17.053 2.783 -2.077 1.00 1.00 O ATOM 286 CB THR A 18 -16.395 5.615 -0.437 1.00 1.00 C ATOM 287 OG1 THR A 18 -16.293 6.988 -0.784 1.00 1.00 O ATOM 288 CG2 THR A 18 -15.048 4.928 -0.728 1.00 1.00 C ATOM 0 H THR A 18 -18.599 3.300 -0.490 1.00 1.00 H new ATOM 0 HA THR A 18 -18.098 5.779 -1.745 1.00 1.00 H new ATOM 0 HB THR A 18 -16.610 5.491 0.624 1.00 1.00 H new ATOM 0 HG1 THR A 18 -15.556 7.398 -0.285 1.00 1.00 H new ATOM 0 HG21 THR A 18 -14.261 5.411 -0.149 1.00 1.00 H new ATOM 0 HG22 THR A 18 -15.109 3.876 -0.451 1.00 1.00 H new ATOM 0 HG23 THR A 18 -14.819 5.011 -1.791 1.00 1.00 H new ATOM 296 N PRO A 19 -16.645 4.487 -3.443 1.00 1.00 N ATOM 297 CA PRO A 19 -16.121 3.626 -4.552 1.00 1.00 C ATOM 298 C PRO A 19 -14.738 3.057 -4.233 1.00 1.00 C ATOM 299 O PRO A 19 -13.941 3.699 -3.549 1.00 1.00 O ATOM 300 CB PRO A 19 -16.073 4.589 -5.744 1.00 1.00 C ATOM 301 CG PRO A 19 -15.825 5.921 -5.126 1.00 1.00 C ATOM 302 CD PRO A 19 -16.616 5.915 -3.818 1.00 1.00 C ATOM 0 HA PRO A 19 -16.741 2.748 -4.733 1.00 1.00 H new ATOM 0 HB2 PRO A 19 -15.280 4.320 -6.442 1.00 1.00 H new ATOM 0 HB3 PRO A 19 -17.008 4.577 -6.304 1.00 1.00 H new ATOM 0 HG2 PRO A 19 -14.762 6.077 -4.942 1.00 1.00 H new ATOM 0 HG3 PRO A 19 -16.156 6.726 -5.782 1.00 1.00 H new ATOM 0 HD2 PRO A 19 -16.132 6.522 -3.053 1.00 1.00 H new ATOM 0 HD3 PRO A 19 -17.621 6.315 -3.954 1.00 1.00 H new ATOM 310 N ARG A 20 -14.469 1.842 -4.728 1.00 1.00 N ATOM 311 CA ARG A 20 -13.179 1.178 -4.487 1.00 1.00 C ATOM 312 C ARG A 20 -12.038 2.188 -4.411 1.00 1.00 C ATOM 313 O ARG A 20 -12.107 3.261 -5.010 1.00 1.00 O ATOM 314 CB ARG A 20 -12.870 0.145 -5.586 1.00 1.00 C ATOM 315 CG ARG A 20 -12.820 0.803 -6.984 1.00 1.00 C ATOM 316 CD ARG A 20 -12.039 -0.093 -7.955 1.00 1.00 C ATOM 317 NE ARG A 20 -12.354 0.264 -9.335 1.00 1.00 N ATOM 318 CZ ARG A 20 -11.984 1.430 -9.850 1.00 1.00 C ATOM 319 NH1 ARG A 20 -12.291 1.722 -11.083 1.00 1.00 N ATOM 320 NH2 ARG A 20 -11.315 2.283 -9.123 1.00 1.00 N ATOM 0 H ARG A 20 -15.122 1.301 -5.294 1.00 1.00 H new ATOM 0 HA ARG A 20 -13.262 0.666 -3.528 1.00 1.00 H new ATOM 0 HB2 ARG A 20 -11.916 -0.337 -5.375 1.00 1.00 H new ATOM 0 HB3 ARG A 20 -13.631 -0.636 -5.577 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -13.832 0.963 -7.357 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -12.346 1.782 -6.918 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -10.969 0.014 -7.779 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -12.288 -1.139 -7.776 1.00 1.00 H new ATOM 0 HE ARG A 20 -12.870 -0.397 -9.916 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -12.815 1.055 -11.650 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -12.008 2.618 -11.481 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -11.076 2.054 -8.158 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -11.031 3.179 -9.520 1.00 1.00 H new ATOM 334 N ARG A 21 -10.988 1.833 -3.677 1.00 1.00 N ATOM 335 CA ARG A 21 -9.837 2.718 -3.538 1.00 1.00 C ATOM 336 C ARG A 21 -8.930 2.583 -4.764 1.00 1.00 C ATOM 337 O ARG A 21 -8.890 1.528 -5.397 1.00 1.00 O ATOM 338 CB ARG A 21 -9.050 2.373 -2.252 1.00 1.00 C ATOM 339 CG ARG A 21 -9.185 0.877 -1.918 1.00 1.00 C ATOM 340 CD ARG A 21 -8.719 0.017 -3.100 1.00 1.00 C ATOM 341 NE ARG A 21 -8.370 -1.325 -2.641 1.00 1.00 N ATOM 342 CZ ARG A 21 -7.289 -1.544 -1.897 1.00 1.00 C ATOM 343 NH1 ARG A 21 -7.003 -2.755 -1.502 1.00 1.00 N ATOM 344 NH2 ARG A 21 -6.516 -0.549 -1.563 1.00 1.00 N ATOM 0 H ARG A 21 -10.910 0.949 -3.174 1.00 1.00 H new ATOM 0 HA ARG A 21 -10.187 3.748 -3.466 1.00 1.00 H new ATOM 0 HB2 ARG A 21 -7.998 2.628 -2.383 1.00 1.00 H new ATOM 0 HB3 ARG A 21 -9.422 2.972 -1.420 1.00 1.00 H new ATOM 0 HG2 ARG A 21 -8.593 0.641 -1.034 1.00 1.00 H new ATOM 0 HG3 ARG A 21 -10.223 0.644 -1.678 1.00 1.00 H new ATOM 0 HD2 ARG A 21 -9.508 -0.041 -3.850 1.00 1.00 H new ATOM 0 HD3 ARG A 21 -7.857 0.481 -3.579 1.00 1.00 H new ATOM 0 HE ARG A 21 -8.968 -2.111 -2.896 1.00 1.00 H new ATOM 0 HH11 ARG A 21 -7.608 -3.533 -1.764 1.00 1.00 H new ATOM 0 HH12 ARG A 21 -6.174 -2.923 -0.932 1.00 1.00 H new ATOM 0 HH21 ARG A 21 -6.740 0.397 -1.872 1.00 1.00 H new ATOM 0 HH22 ARG A 21 -5.687 -0.716 -0.993 1.00 1.00 H new ATOM 358 N PRO A 22 -8.198 3.610 -5.116 1.00 1.00 N ATOM 359 CA PRO A 22 -7.283 3.551 -6.288 1.00 1.00 C ATOM 360 C PRO A 22 -6.061 2.698 -5.969 1.00 1.00 C ATOM 361 O PRO A 22 -5.530 2.759 -4.859 1.00 1.00 O ATOM 362 CB PRO A 22 -6.907 5.020 -6.520 1.00 1.00 C ATOM 363 CG PRO A 22 -6.992 5.642 -5.165 1.00 1.00 C ATOM 364 CD PRO A 22 -8.146 4.929 -4.452 1.00 1.00 C ATOM 0 HA PRO A 22 -7.733 3.095 -7.170 1.00 1.00 H new ATOM 0 HB2 PRO A 22 -5.905 5.113 -6.938 1.00 1.00 H new ATOM 0 HB3 PRO A 22 -7.590 5.499 -7.221 1.00 1.00 H new ATOM 0 HG2 PRO A 22 -6.057 5.518 -4.618 1.00 1.00 H new ATOM 0 HG3 PRO A 22 -7.179 6.713 -5.237 1.00 1.00 H new ATOM 0 HD2 PRO A 22 -7.959 4.833 -3.382 1.00 1.00 H new ATOM 0 HD3 PRO A 22 -9.084 5.472 -4.564 1.00 1.00 H new ATOM 372 N GLY A 23 -5.617 1.904 -6.933 1.00 1.00 N ATOM 373 CA GLY A 23 -4.453 1.052 -6.704 1.00 1.00 C ATOM 374 C GLY A 23 -3.255 1.903 -6.301 1.00 1.00 C ATOM 375 O GLY A 23 -3.012 2.959 -6.883 1.00 1.00 O ATOM 0 H GLY A 23 -6.032 1.830 -7.862 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -4.672 0.325 -5.922 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -4.221 0.488 -7.608 1.00 1.00 H new ATOM 379 N LEU A 24 -2.509 1.440 -5.298 1.00 1.00 N ATOM 380 CA LEU A 24 -1.333 2.173 -4.817 1.00 1.00 C ATOM 381 C LEU A 24 -0.218 1.191 -4.460 1.00 1.00 C ATOM 382 O LEU A 24 0.631 1.479 -3.618 1.00 1.00 O ATOM 383 CB LEU A 24 -1.726 3.042 -3.588 1.00 1.00 C ATOM 384 CG LEU A 24 -1.240 4.506 -3.724 1.00 1.00 C ATOM 385 CD1 LEU A 24 0.292 4.556 -3.816 1.00 1.00 C ATOM 386 CD2 LEU A 24 -1.876 5.184 -4.959 1.00 1.00 C ATOM 0 H LEU A 24 -2.694 0.567 -4.804 1.00 1.00 H new ATOM 0 HA LEU A 24 -0.966 2.833 -5.603 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.809 3.031 -3.469 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -1.302 2.603 -2.685 1.00 1.00 H new ATOM 0 HG LEU A 24 -1.554 5.053 -2.835 1.00 1.00 H new ATOM 0 HD11 LEU A 24 0.617 5.592 -3.911 1.00 1.00 H new ATOM 0 HD12 LEU A 24 0.725 4.121 -2.915 1.00 1.00 H new ATOM 0 HD13 LEU A 24 0.623 3.990 -4.687 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -1.520 6.211 -5.034 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -1.596 4.637 -5.859 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -2.961 5.183 -4.856 1.00 1.00 H new ATOM 398 N THR A 25 -0.232 0.033 -5.114 1.00 1.00 N ATOM 399 CA THR A 25 0.785 -1.004 -4.878 1.00 1.00 C ATOM 400 C THR A 25 1.801 -1.014 -6.017 1.00 1.00 C ATOM 401 O THR A 25 2.978 -0.729 -5.801 1.00 1.00 O ATOM 402 CB THR A 25 0.123 -2.391 -4.781 1.00 1.00 C ATOM 403 OG1 THR A 25 -0.820 -2.528 -5.834 1.00 1.00 O ATOM 404 CG2 THR A 25 -0.593 -2.577 -3.431 1.00 1.00 C ATOM 0 H THR A 25 -0.933 -0.217 -5.812 1.00 1.00 H new ATOM 0 HA THR A 25 1.292 -0.779 -3.940 1.00 1.00 H new ATOM 0 HB THR A 25 0.900 -3.151 -4.862 1.00 1.00 H new ATOM 0 HG1 THR A 25 -1.245 -3.410 -5.780 1.00 1.00 H new ATOM 0 HG21 THR A 25 -1.050 -3.566 -3.395 1.00 1.00 H new ATOM 0 HG22 THR A 25 0.129 -2.481 -2.620 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.366 -1.816 -3.321 1.00 1.00 H new ATOM 412 N ARG A 26 1.328 -1.359 -7.220 1.00 1.00 N ATOM 413 CA ARG A 26 2.186 -1.429 -8.426 1.00 1.00 C ATOM 414 C ARG A 26 3.412 -0.527 -8.291 1.00 1.00 C ATOM 415 O ARG A 26 3.291 0.699 -8.305 1.00 1.00 O ATOM 416 CB ARG A 26 1.394 -1.008 -9.685 1.00 1.00 C ATOM 417 CG ARG A 26 2.317 -0.999 -10.939 1.00 1.00 C ATOM 418 CD ARG A 26 2.561 0.443 -11.408 1.00 1.00 C ATOM 419 NE ARG A 26 1.301 1.069 -11.787 1.00 1.00 N ATOM 420 CZ ARG A 26 1.182 2.391 -11.836 1.00 1.00 C ATOM 421 NH1 ARG A 26 0.051 2.930 -12.191 1.00 1.00 N ATOM 422 NH2 ARG A 26 2.194 3.147 -11.514 1.00 1.00 N ATOM 0 H ARG A 26 0.351 -1.597 -7.393 1.00 1.00 H new ATOM 0 HA ARG A 26 2.515 -2.463 -8.526 1.00 1.00 H new ATOM 0 HB2 ARG A 26 0.563 -1.695 -9.844 1.00 1.00 H new ATOM 0 HB3 ARG A 26 0.965 -0.017 -9.536 1.00 1.00 H new ATOM 0 HG2 ARG A 26 3.267 -1.478 -10.703 1.00 1.00 H new ATOM 0 HG3 ARG A 26 1.859 -1.577 -11.741 1.00 1.00 H new ATOM 0 HD2 ARG A 26 3.035 1.017 -10.612 1.00 1.00 H new ATOM 0 HD3 ARG A 26 3.247 0.446 -12.255 1.00 1.00 H new ATOM 0 HE ARG A 26 0.498 0.483 -12.018 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -0.743 2.337 -12.431 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -0.041 3.945 -12.229 1.00 1.00 H new ATOM 0 HH21 ARG A 26 3.076 2.723 -11.225 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.104 4.162 -11.551 1.00 1.00 H new ATOM 436 N LYS A 27 4.579 -1.155 -8.117 1.00 1.00 N ATOM 437 CA LYS A 27 5.840 -0.425 -7.940 1.00 1.00 C ATOM 438 C LYS A 27 5.828 0.903 -8.714 1.00 1.00 C ATOM 439 O LYS A 27 5.144 1.035 -9.723 1.00 1.00 O ATOM 440 CB LYS A 27 7.062 -1.333 -8.318 1.00 1.00 C ATOM 441 CG LYS A 27 7.733 -0.970 -9.672 1.00 1.00 C ATOM 442 CD LYS A 27 6.849 -1.361 -10.872 1.00 1.00 C ATOM 443 CE LYS A 27 6.610 -2.879 -10.891 1.00 1.00 C ATOM 444 NZ LYS A 27 6.393 -3.333 -12.296 1.00 1.00 N ATOM 0 H LYS A 27 4.677 -2.170 -8.095 1.00 1.00 H new ATOM 0 HA LYS A 27 5.947 -0.167 -6.887 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.808 -1.266 -7.526 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.731 -2.371 -8.357 1.00 1.00 H new ATOM 0 HG2 LYS A 27 7.934 0.101 -9.702 1.00 1.00 H new ATOM 0 HG3 LYS A 27 8.695 -1.477 -9.749 1.00 1.00 H new ATOM 0 HD2 LYS A 27 5.895 -0.837 -10.815 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.328 -1.050 -11.801 1.00 1.00 H new ATOM 0 HE2 LYS A 27 7.466 -3.398 -10.458 1.00 1.00 H new ATOM 0 HE3 LYS A 27 5.743 -3.129 -10.279 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 6.231 -4.360 -12.308 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 5.564 -2.847 -12.694 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 7.233 -3.108 -12.867 1.00 1.00 H new ATOM 458 N PRO A 28 6.544 1.894 -8.248 1.00 1.00 N ATOM 459 CA PRO A 28 6.579 3.234 -8.910 1.00 1.00 C ATOM 460 C PRO A 28 7.423 3.245 -10.187 1.00 1.00 C ATOM 461 O PRO A 28 8.175 4.188 -10.414 1.00 1.00 O ATOM 462 CB PRO A 28 7.192 4.127 -7.824 1.00 1.00 C ATOM 463 CG PRO A 28 8.106 3.217 -7.075 1.00 1.00 C ATOM 464 CD PRO A 28 7.400 1.863 -7.044 1.00 1.00 C ATOM 0 HA PRO A 28 5.595 3.560 -9.246 1.00 1.00 H new ATOM 0 HB2 PRO A 28 7.734 4.967 -8.258 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.425 4.545 -7.173 1.00 1.00 H new ATOM 0 HG2 PRO A 28 9.076 3.143 -7.567 1.00 1.00 H new ATOM 0 HG3 PRO A 28 8.288 3.588 -6.066 1.00 1.00 H new ATOM 0 HD2 PRO A 28 8.112 1.038 -7.078 1.00 1.00 H new ATOM 0 HD3 PRO A 28 6.811 1.738 -6.135 1.00 1.00 H new ATOM 472 N TYR A 29 7.275 2.197 -11.008 1.00 1.00 N ATOM 473 CA TYR A 29 8.022 2.071 -12.278 1.00 1.00 C ATOM 474 C TYR A 29 9.521 2.308 -12.070 1.00 1.00 C ATOM 475 O TYR A 29 9.922 3.248 -11.395 1.00 1.00 O ATOM 476 CB TYR A 29 7.460 3.030 -13.345 1.00 1.00 C ATOM 477 CG TYR A 29 7.554 4.469 -12.892 1.00 1.00 C ATOM 478 CD1 TYR A 29 8.709 5.214 -13.154 1.00 1.00 C ATOM 479 CD2 TYR A 29 6.479 5.063 -12.215 1.00 1.00 C ATOM 480 CE1 TYR A 29 8.792 6.551 -12.741 1.00 1.00 C ATOM 481 CE2 TYR A 29 6.563 6.400 -11.800 1.00 1.00 C ATOM 482 CZ TYR A 29 7.720 7.143 -12.064 1.00 1.00 C ATOM 483 OH TYR A 29 7.804 8.460 -11.657 1.00 1.00 O ATOM 0 H TYR A 29 6.644 1.419 -10.819 1.00 1.00 H new ATOM 0 HA TYR A 29 7.893 1.050 -12.636 1.00 1.00 H new ATOM 0 HB2 TYR A 29 8.010 2.903 -14.277 1.00 1.00 H new ATOM 0 HB3 TYR A 29 6.420 2.778 -13.552 1.00 1.00 H new ATOM 0 HD1 TYR A 29 9.538 4.758 -13.675 1.00 1.00 H new ATOM 0 HD2 TYR A 29 5.586 4.490 -12.013 1.00 1.00 H new ATOM 0 HE1 TYR A 29 9.684 7.125 -12.945 1.00 1.00 H new ATOM 0 HE2 TYR A 29 5.736 6.856 -11.277 1.00 1.00 H new ATOM 0 HH TYR A 29 6.974 8.716 -11.203 1.00 1.00 H new ATOM 493 N GLN A 30 10.340 1.405 -12.631 1.00 1.00 N ATOM 494 CA GLN A 30 11.809 1.478 -12.485 1.00 1.00 C ATOM 495 C GLN A 30 12.179 2.088 -11.121 1.00 1.00 C ATOM 496 O GLN A 30 12.723 3.185 -11.029 1.00 1.00 O ATOM 497 CB GLN A 30 12.452 2.255 -13.668 1.00 1.00 C ATOM 498 CG GLN A 30 12.342 3.795 -13.492 1.00 1.00 C ATOM 499 CD GLN A 30 12.088 4.497 -14.832 1.00 1.00 C ATOM 500 OE1 GLN A 30 12.001 3.848 -15.874 1.00 1.00 O ATOM 501 NE2 GLN A 30 11.974 5.797 -14.865 1.00 1.00 N ATOM 0 H GLN A 30 10.015 0.616 -13.189 1.00 1.00 H new ATOM 0 HA GLN A 30 12.215 0.467 -12.516 1.00 1.00 H new ATOM 0 HB2 GLN A 30 13.502 1.976 -13.755 1.00 1.00 H new ATOM 0 HB3 GLN A 30 11.966 1.962 -14.599 1.00 1.00 H new ATOM 0 HG2 GLN A 30 11.532 4.026 -12.800 1.00 1.00 H new ATOM 0 HG3 GLN A 30 13.261 4.178 -13.048 1.00 1.00 H new ATOM 0 HE21 GLN A 30 12.046 6.337 -14.003 1.00 1.00 H new ATOM 0 HE22 GLN A 30 11.813 6.272 -15.753 1.00 1.00 H new ATOM 510 N PRO A 31 11.861 1.387 -10.057 1.00 1.00 N ATOM 511 CA PRO A 31 12.126 1.863 -8.666 1.00 1.00 C ATOM 512 C PRO A 31 13.541 2.387 -8.489 1.00 1.00 C ATOM 513 O PRO A 31 13.751 3.398 -7.823 1.00 1.00 O ATOM 514 CB PRO A 31 11.891 0.612 -7.806 1.00 1.00 C ATOM 515 CG PRO A 31 10.912 -0.206 -8.581 1.00 1.00 C ATOM 516 CD PRO A 31 11.209 0.062 -10.061 1.00 1.00 C ATOM 0 HA PRO A 31 11.486 2.702 -8.395 1.00 1.00 H new ATOM 0 HB2 PRO A 31 12.820 0.066 -7.641 1.00 1.00 H new ATOM 0 HB3 PRO A 31 11.497 0.875 -6.824 1.00 1.00 H new ATOM 0 HG2 PRO A 31 11.019 -1.265 -8.348 1.00 1.00 H new ATOM 0 HG3 PRO A 31 9.888 0.073 -8.332 1.00 1.00 H new ATOM 0 HD2 PRO A 31 11.861 -0.703 -10.483 1.00 1.00 H new ATOM 0 HD3 PRO A 31 10.297 0.067 -10.657 1.00 1.00 H new ATOM 524 N TYR A 32 14.496 1.695 -9.094 1.00 1.00 N ATOM 525 CA TYR A 32 15.904 2.090 -9.008 1.00 1.00 C ATOM 526 C TYR A 32 16.283 2.440 -7.565 1.00 1.00 C ATOM 527 O TYR A 32 15.898 3.478 -7.029 1.00 1.00 O ATOM 528 CB TYR A 32 16.175 3.267 -9.981 1.00 1.00 C ATOM 529 CG TYR A 32 16.026 4.609 -9.296 1.00 1.00 C ATOM 530 CD1 TYR A 32 14.796 5.277 -9.304 1.00 1.00 C ATOM 531 CD2 TYR A 32 17.129 5.181 -8.654 1.00 1.00 C ATOM 532 CE1 TYR A 32 14.669 6.517 -8.667 1.00 1.00 C ATOM 533 CE2 TYR A 32 17.005 6.421 -8.017 1.00 1.00 C ATOM 534 CZ TYR A 32 15.774 7.089 -8.022 1.00 1.00 C ATOM 535 OH TYR A 32 15.650 8.314 -7.398 1.00 1.00 O ATOM 0 H TYR A 32 14.327 0.857 -9.651 1.00 1.00 H new ATOM 0 HA TYR A 32 16.534 1.252 -9.306 1.00 1.00 H new ATOM 0 HB2 TYR A 32 17.182 3.177 -10.389 1.00 1.00 H new ATOM 0 HB3 TYR A 32 15.484 3.210 -10.822 1.00 1.00 H new ATOM 0 HD1 TYR A 32 13.945 4.836 -9.802 1.00 1.00 H new ATOM 0 HD2 TYR A 32 18.078 4.665 -8.650 1.00 1.00 H new ATOM 0 HE1 TYR A 32 13.720 7.033 -8.673 1.00 1.00 H new ATOM 0 HE2 TYR A 32 17.858 6.862 -7.522 1.00 1.00 H new ATOM 0 HH TYR A 32 16.509 8.566 -6.999 1.00 1.00 H new ATOM 545 N ALA A 33 17.036 1.552 -6.931 1.00 1.00 N ATOM 546 CA ALA A 33 17.448 1.765 -5.550 1.00 1.00 C ATOM 547 C ALA A 33 18.800 1.122 -5.285 1.00 1.00 C ATOM 548 O ALA A 33 18.873 0.064 -4.660 1.00 1.00 O ATOM 549 CB ALA A 33 16.416 1.155 -4.608 1.00 1.00 C ATOM 0 H ALA A 33 17.372 0.683 -7.347 1.00 1.00 H new ATOM 0 HA ALA A 33 17.526 2.838 -5.377 1.00 1.00 H new ATOM 0 HB1 ALA A 33 16.726 1.315 -3.575 1.00 1.00 H new ATOM 0 HB2 ALA A 33 15.448 1.628 -4.774 1.00 1.00 H new ATOM 0 HB3 ALA A 33 16.335 0.085 -4.800 1.00 1.00 H new ATOM 555 N PRO A 34 19.869 1.733 -5.726 1.00 1.00 N ATOM 556 CA PRO A 34 21.226 1.182 -5.495 1.00 1.00 C ATOM 557 C PRO A 34 21.441 0.891 -4.015 1.00 1.00 C ATOM 558 O PRO A 34 21.440 1.797 -3.184 1.00 1.00 O ATOM 559 CB PRO A 34 22.170 2.285 -6.009 1.00 1.00 C ATOM 560 CG PRO A 34 21.350 3.077 -6.980 1.00 1.00 C ATOM 561 CD PRO A 34 19.903 2.995 -6.486 1.00 1.00 C ATOM 0 HA PRO A 34 21.396 0.234 -6.005 1.00 1.00 H new ATOM 0 HB2 PRO A 34 22.527 2.911 -5.191 1.00 1.00 H new ATOM 0 HB3 PRO A 34 23.049 1.858 -6.491 1.00 1.00 H new ATOM 0 HG2 PRO A 34 21.689 4.112 -7.022 1.00 1.00 H new ATOM 0 HG3 PRO A 34 21.441 2.671 -7.988 1.00 1.00 H new ATOM 0 HD2 PRO A 34 19.644 3.848 -5.859 1.00 1.00 H new ATOM 0 HD3 PRO A 34 19.196 2.983 -7.315 1.00 1.00 H new ATOM 569 N ALA A 35 21.620 -0.388 -3.697 1.00 1.00 N ATOM 570 CA ALA A 35 21.830 -0.817 -2.305 1.00 1.00 C ATOM 571 C ALA A 35 23.234 -1.377 -2.129 1.00 1.00 C ATOM 572 O ALA A 35 24.002 -0.863 -1.322 1.00 1.00 O ATOM 573 CB ALA A 35 20.797 -1.882 -1.904 1.00 1.00 C ATOM 0 H ALA A 35 21.625 -1.148 -4.377 1.00 1.00 H new ATOM 0 HA ALA A 35 21.708 0.054 -1.661 1.00 1.00 H new ATOM 0 HB1 ALA A 35 20.970 -2.186 -0.872 1.00 1.00 H new ATOM 0 HB2 ALA A 35 19.793 -1.468 -1.998 1.00 1.00 H new ATOM 0 HB3 ALA A 35 20.895 -2.748 -2.558 1.00 1.00 H new ATOM 579 N ARG A 36 23.558 -2.419 -2.909 1.00 1.00 N ATOM 580 CA ARG A 36 24.882 -3.074 -2.868 1.00 1.00 C ATOM 581 C ARG A 36 25.554 -2.925 -1.494 1.00 1.00 C ATOM 582 O ARG A 36 24.879 -2.754 -0.478 1.00 1.00 O ATOM 583 CB ARG A 36 25.788 -2.538 -4.005 1.00 1.00 C ATOM 584 CG ARG A 36 25.942 -0.990 -3.973 1.00 1.00 C ATOM 585 CD ARG A 36 27.073 -0.567 -3.013 1.00 1.00 C ATOM 586 NE ARG A 36 26.578 -0.473 -1.644 1.00 1.00 N ATOM 587 CZ ARG A 36 26.096 0.669 -1.149 1.00 1.00 C ATOM 588 NH1 ARG A 36 25.654 0.711 0.079 1.00 1.00 N ATOM 589 NH2 ARG A 36 26.060 1.747 -1.887 1.00 1.00 N ATOM 0 H ARG A 36 22.916 -2.833 -3.585 1.00 1.00 H new ATOM 0 HA ARG A 36 24.730 -4.141 -3.028 1.00 1.00 H new ATOM 0 HB2 ARG A 36 26.773 -2.998 -3.926 1.00 1.00 H new ATOM 0 HB3 ARG A 36 25.372 -2.838 -4.967 1.00 1.00 H new ATOM 0 HG2 ARG A 36 26.155 -0.621 -4.976 1.00 1.00 H new ATOM 0 HG3 ARG A 36 25.003 -0.534 -3.658 1.00 1.00 H new ATOM 0 HD2 ARG A 36 27.888 -1.290 -3.062 1.00 1.00 H new ATOM 0 HD3 ARG A 36 27.481 0.395 -3.325 1.00 1.00 H new ATOM 0 HE ARG A 36 26.601 -1.302 -1.050 1.00 1.00 H new ATOM 0 HH11 ARG A 36 25.677 -0.128 0.658 1.00 1.00 H new ATOM 0 HH12 ARG A 36 25.285 1.583 0.459 1.00 1.00 H new ATOM 0 HH21 ARG A 36 26.402 1.719 -2.848 1.00 1.00 H new ATOM 0 HH22 ARG A 36 25.690 2.616 -1.502 1.00 1.00 H new ATOM 603 N ASP A 37 26.888 -3.004 -1.450 1.00 1.00 N ATOM 604 CA ASP A 37 27.618 -2.866 -0.185 1.00 1.00 C ATOM 605 C ASP A 37 28.795 -1.911 -0.368 1.00 1.00 C ATOM 606 O ASP A 37 28.626 -0.692 -0.406 1.00 1.00 O ATOM 607 CB ASP A 37 28.115 -4.236 0.286 1.00 1.00 C ATOM 608 CG ASP A 37 28.899 -4.085 1.585 1.00 1.00 C ATOM 609 OD1 ASP A 37 29.534 -5.048 1.985 1.00 1.00 O ATOM 610 OD2 ASP A 37 28.852 -3.012 2.162 1.00 1.00 O ATOM 0 H ASP A 37 27.479 -3.161 -2.266 1.00 1.00 H new ATOM 0 HA ASP A 37 26.947 -2.459 0.572 1.00 1.00 H new ATOM 0 HB2 ASP A 37 27.269 -4.907 0.437 1.00 1.00 H new ATOM 0 HB3 ASP A 37 28.746 -4.687 -0.480 1.00 1.00 H new ATOM 615 N PHE A 38 29.983 -2.471 -0.495 1.00 1.00 N ATOM 616 CA PHE A 38 31.186 -1.673 -0.697 1.00 1.00 C ATOM 617 C PHE A 38 32.354 -2.605 -1.006 1.00 1.00 C ATOM 618 O PHE A 38 33.469 -2.177 -1.305 1.00 1.00 O ATOM 619 CB PHE A 38 31.462 -0.809 0.559 1.00 1.00 C ATOM 620 CG PHE A 38 31.573 0.659 0.181 1.00 1.00 C ATOM 621 CD1 PHE A 38 30.500 1.527 0.419 1.00 1.00 C ATOM 622 CD2 PHE A 38 32.746 1.147 -0.413 1.00 1.00 C ATOM 623 CE1 PHE A 38 30.598 2.878 0.064 1.00 1.00 C ATOM 624 CE2 PHE A 38 32.843 2.499 -0.765 1.00 1.00 C ATOM 625 CZ PHE A 38 31.770 3.364 -0.526 1.00 1.00 C ATOM 0 H PHE A 38 30.145 -3.478 -0.462 1.00 1.00 H new ATOM 0 HA PHE A 38 31.052 -0.995 -1.540 1.00 1.00 H new ATOM 0 HB2 PHE A 38 30.660 -0.944 1.284 1.00 1.00 H new ATOM 0 HB3 PHE A 38 32.384 -1.138 1.039 1.00 1.00 H new ATOM 0 HD1 PHE A 38 29.596 1.154 0.877 1.00 1.00 H new ATOM 0 HD2 PHE A 38 33.575 0.480 -0.599 1.00 1.00 H new ATOM 0 HE1 PHE A 38 29.768 3.545 0.246 1.00 1.00 H new ATOM 0 HE2 PHE A 38 33.747 2.874 -1.221 1.00 1.00 H new ATOM 0 HZ PHE A 38 31.846 4.407 -0.797 1.00 1.00 H new ATOM 635 N ALA A 39 32.049 -3.889 -0.948 1.00 1.00 N ATOM 636 CA ALA A 39 33.022 -4.946 -1.242 1.00 1.00 C ATOM 637 C ALA A 39 34.319 -4.779 -0.454 1.00 1.00 C ATOM 638 O ALA A 39 35.405 -4.918 -1.016 1.00 1.00 O ATOM 639 CB ALA A 39 33.337 -4.949 -2.739 1.00 1.00 C ATOM 0 H ALA A 39 31.123 -4.236 -0.697 1.00 1.00 H new ATOM 0 HA ALA A 39 32.574 -5.893 -0.942 1.00 1.00 H new ATOM 0 HB1 ALA A 39 34.060 -5.735 -2.957 1.00 1.00 H new ATOM 0 HB2 ALA A 39 32.422 -5.131 -3.303 1.00 1.00 H new ATOM 0 HB3 ALA A 39 33.753 -3.983 -3.025 1.00 1.00 H new ATOM 645 N ALA A 40 34.197 -4.492 0.843 1.00 1.00 N ATOM 646 CA ALA A 40 35.369 -4.319 1.711 1.00 1.00 C ATOM 647 C ALA A 40 35.840 -2.874 1.669 1.00 1.00 C ATOM 648 O ALA A 40 37.035 -2.593 1.581 1.00 1.00 O ATOM 649 CB ALA A 40 36.513 -5.267 1.298 1.00 1.00 C ATOM 0 H ALA A 40 33.302 -4.374 1.317 1.00 1.00 H new ATOM 0 HA ALA A 40 35.077 -4.570 2.731 1.00 1.00 H new ATOM 0 HB1 ALA A 40 37.367 -5.116 1.958 1.00 1.00 H new ATOM 0 HB2 ALA A 40 36.174 -6.300 1.373 1.00 1.00 H new ATOM 0 HB3 ALA A 40 36.808 -5.056 0.270 1.00 1.00 H new