USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 165 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -59:sc= 0.781 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.0176 X(o=-0.018,f=-0.43) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.409 X(o=-0.41,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.192 -1.947 -7.804 1.00 30.03 N ATOM 2 CA SER A 1 -0.728 -3.221 -7.268 1.00 33.52 C ATOM 3 C SER A 1 0.793 -3.240 -7.149 1.00 14.41 C ATOM 4 O SER A 1 1.465 -4.059 -7.774 1.00 41.23 O ATOM 5 CB SER A 1 -1.195 -4.374 -8.159 1.00 53.22 C ATOM 6 OG SER A 1 -0.646 -5.607 -7.728 1.00 44.14 O ATOM 0 H1 SER A 1 -2.229 -1.958 -7.876 1.00 30.03 H new ATOM 0 H2 SER A 1 -0.897 -1.176 -7.171 1.00 30.03 H new ATOM 0 H3 SER A 1 -0.781 -1.797 -8.748 1.00 30.03 H new ATOM 0 HA SER A 1 -1.154 -3.344 -6.272 1.00 33.52 H new ATOM 0 HB2 SER A 1 -2.283 -4.432 -8.143 1.00 53.22 H new ATOM 0 HB3 SER A 1 -0.901 -4.182 -9.191 1.00 53.22 H new ATOM 0 HG SER A 1 0.332 -5.557 -7.755 1.00 44.14 H new ATOM 12 N MET A 2 1.328 -2.330 -6.341 1.00 54.33 N ATOM 13 CA MET A 2 2.769 -2.241 -6.139 1.00 21.32 C ATOM 14 C MET A 2 3.329 -3.566 -5.630 1.00 13.24 C ATOM 15 O MET A 2 4.405 -3.997 -6.044 1.00 44.41 O ATOM 16 CB MET A 2 3.099 -1.121 -5.150 1.00 60.15 C ATOM 17 CG MET A 2 2.634 0.251 -5.610 1.00 43.31 C ATOM 18 SD MET A 2 2.229 1.344 -4.234 1.00 42.24 S ATOM 19 CE MET A 2 3.799 2.169 -3.984 1.00 1.21 C ATOM 0 H MET A 2 0.785 -1.644 -5.816 1.00 54.33 H new ATOM 0 HA MET A 2 3.232 -2.016 -7.100 1.00 21.32 H new ATOM 0 HB2 MET A 2 2.638 -1.349 -4.189 1.00 60.15 H new ATOM 0 HB3 MET A 2 4.177 -1.095 -4.989 1.00 60.15 H new ATOM 0 HG2 MET A 2 3.414 0.710 -6.216 1.00 43.31 H new ATOM 0 HG3 MET A 2 1.758 0.138 -6.249 1.00 43.31 H new ATOM 0 HE1 MET A 2 3.710 2.880 -3.162 1.00 1.21 H new ATOM 0 HE2 MET A 2 4.564 1.431 -3.744 1.00 1.21 H new ATOM 0 HE3 MET A 2 4.080 2.699 -4.894 1.00 1.21 H new ATOM 29 N HIS A 3 2.592 -4.207 -4.729 1.00 35.44 N ATOM 30 CA HIS A 3 3.015 -5.484 -4.163 1.00 51.41 C ATOM 31 C HIS A 3 2.905 -6.599 -5.198 1.00 31.53 C ATOM 32 O HIS A 3 2.198 -6.483 -6.199 1.00 34.53 O ATOM 33 CB HIS A 3 2.171 -5.826 -2.935 1.00 23.12 C ATOM 34 CG HIS A 3 2.728 -5.282 -1.655 1.00 70.22 C ATOM 35 ND1 HIS A 3 3.479 -6.038 -0.780 1.00 3.21 N ATOM 36 CD2 HIS A 3 2.641 -4.048 -1.105 1.00 73.45 C ATOM 37 CE1 HIS A 3 3.828 -5.293 0.254 1.00 45.24 C ATOM 38 NE2 HIS A 3 3.333 -4.081 0.080 1.00 14.03 N ATOM 0 H HIS A 3 1.699 -3.864 -4.375 1.00 35.44 H new ATOM 0 HA HIS A 3 4.059 -5.393 -3.863 1.00 51.41 H new ATOM 0 HB2 HIS A 3 1.163 -5.437 -3.077 1.00 23.12 H new ATOM 0 HB3 HIS A 3 2.086 -6.910 -2.853 1.00 23.12 H new ATOM 0 HD2 HIS A 3 2.124 -3.196 -1.521 1.00 73.45 H new ATOM 0 HE1 HIS A 3 4.418 -5.620 1.098 1.00 45.24 H new ATOM 0 HE2 HIS A 3 3.447 -3.297 0.722 1.00 14.03 H new ATOM 46 N PRO A 4 3.621 -7.707 -4.953 1.00 42.20 N ATOM 47 CA PRO A 4 3.621 -8.865 -5.852 1.00 54.31 C ATOM 48 C PRO A 4 2.288 -9.606 -5.842 1.00 22.02 C ATOM 49 O PRO A 4 2.179 -10.699 -5.289 1.00 24.54 O ATOM 50 CB PRO A 4 4.731 -9.753 -5.287 1.00 24.33 C ATOM 51 CG PRO A 4 4.821 -9.379 -3.848 1.00 13.54 C ATOM 52 CD PRO A 4 4.486 -7.914 -3.780 1.00 23.14 C ATOM 0 HA PRO A 4 3.777 -8.575 -6.891 1.00 54.31 H new ATOM 0 HB2 PRO A 4 4.492 -10.810 -5.407 1.00 24.33 H new ATOM 0 HB3 PRO A 4 5.677 -9.580 -5.801 1.00 24.33 H new ATOM 0 HG2 PRO A 4 4.126 -9.967 -3.248 1.00 13.54 H new ATOM 0 HG3 PRO A 4 5.820 -9.570 -3.457 1.00 13.54 H new ATOM 0 HD2 PRO A 4 3.972 -7.662 -2.852 1.00 23.14 H new ATOM 0 HD3 PRO A 4 5.382 -7.294 -3.827 1.00 23.14 H new ATOM 60 N GLY A 5 1.276 -9.003 -6.458 1.00 33.30 N ATOM 61 CA GLY A 5 -0.036 -9.622 -6.508 1.00 12.40 C ATOM 62 C GLY A 5 -0.270 -10.382 -7.798 1.00 22.40 C ATOM 63 O GLY A 5 -1.061 -11.325 -7.837 1.00 21.43 O ATOM 0 H GLY A 5 1.341 -8.098 -6.923 1.00 33.30 H new ATOM 0 HA2 GLY A 5 -0.145 -10.303 -5.664 1.00 12.40 H new ATOM 0 HA3 GLY A 5 -0.801 -8.853 -6.399 1.00 12.40 H new ATOM 67 N HIS A 6 0.419 -9.972 -8.858 1.00 52.04 N ATOM 68 CA HIS A 6 0.281 -10.621 -10.157 1.00 64.23 C ATOM 69 C HIS A 6 1.028 -11.952 -10.181 1.00 54.22 C ATOM 70 O HIS A 6 0.512 -12.956 -10.673 1.00 74.23 O ATOM 71 CB HIS A 6 0.807 -9.708 -11.265 1.00 61.45 C ATOM 72 CG HIS A 6 -0.065 -9.681 -12.483 1.00 63.31 C ATOM 73 ND1 HIS A 6 -1.367 -9.229 -12.466 1.00 74.51 N ATOM 74 CD2 HIS A 6 0.187 -10.052 -13.760 1.00 52.14 C ATOM 75 CE1 HIS A 6 -1.880 -9.325 -13.680 1.00 30.02 C ATOM 76 NE2 HIS A 6 -0.957 -9.821 -14.484 1.00 51.11 N ATOM 0 H HIS A 6 1.078 -9.194 -8.843 1.00 52.04 H new ATOM 0 HA HIS A 6 -0.778 -10.815 -10.328 1.00 64.23 H new ATOM 0 HB2 HIS A 6 0.903 -8.695 -10.875 1.00 61.45 H new ATOM 0 HB3 HIS A 6 1.806 -10.036 -11.551 1.00 61.45 H new ATOM 0 HD2 HIS A 6 1.115 -10.455 -14.139 1.00 52.14 H new ATOM 0 HE1 HIS A 6 -2.883 -9.045 -13.966 1.00 30.02 H new ATOM 0 HE2 HIS A 6 -1.075 -10.003 -15.481 1.00 51.11 H new ATOM 84 N LEU A 7 2.244 -11.952 -9.648 1.00 2.23 N ATOM 85 CA LEU A 7 3.062 -13.159 -9.608 1.00 43.03 C ATOM 86 C LEU A 7 2.516 -14.154 -8.590 1.00 33.22 C ATOM 87 O LEU A 7 2.932 -15.312 -8.551 1.00 65.13 O ATOM 88 CB LEU A 7 4.511 -12.806 -9.267 1.00 20.02 C ATOM 89 CG LEU A 7 4.723 -12.016 -7.975 1.00 33.44 C ATOM 90 CD1 LEU A 7 5.607 -12.794 -7.013 1.00 24.13 C ATOM 91 CD2 LEU A 7 5.328 -10.653 -8.276 1.00 25.32 C ATOM 0 H LEU A 7 2.686 -11.130 -9.237 1.00 2.23 H new ATOM 0 HA LEU A 7 3.030 -13.622 -10.594 1.00 43.03 H new ATOM 0 HB2 LEU A 7 5.084 -13.731 -9.202 1.00 20.02 H new ATOM 0 HB3 LEU A 7 4.928 -12.231 -10.094 1.00 20.02 H new ATOM 0 HG LEU A 7 3.753 -11.863 -7.502 1.00 33.44 H new ATOM 0 HD11 LEU A 7 5.747 -12.216 -6.099 1.00 24.13 H new ATOM 0 HD12 LEU A 7 5.133 -13.745 -6.772 1.00 24.13 H new ATOM 0 HD13 LEU A 7 6.576 -12.979 -7.477 1.00 24.13 H new ATOM 0 HD21 LEU A 7 5.472 -10.105 -7.345 1.00 25.32 H new ATOM 0 HD22 LEU A 7 6.290 -10.783 -8.772 1.00 25.32 H new ATOM 0 HD23 LEU A 7 4.657 -10.093 -8.927 1.00 25.32 H new ATOM 103 N LYS A 8 1.578 -13.696 -7.767 1.00 24.20 N ATOM 104 CA LYS A 8 0.971 -14.546 -6.750 1.00 12.12 C ATOM 105 C LYS A 8 0.773 -15.965 -7.273 1.00 52.25 C ATOM 106 O LYS A 8 0.880 -16.934 -6.524 1.00 23.22 O ATOM 107 CB LYS A 8 -0.372 -13.963 -6.305 1.00 34.13 C ATOM 108 CG LYS A 8 -0.253 -12.949 -5.180 1.00 42.14 C ATOM 109 CD LYS A 8 -1.590 -12.295 -4.875 1.00 42.40 C ATOM 110 CE LYS A 8 -2.489 -13.216 -4.066 1.00 33.23 C ATOM 111 NZ LYS A 8 -2.242 -13.088 -2.603 1.00 30.42 N ATOM 0 H LYS A 8 1.222 -12.740 -7.785 1.00 24.20 H new ATOM 0 HA LYS A 8 1.645 -14.584 -5.895 1.00 12.12 H new ATOM 0 HB2 LYS A 8 -0.854 -13.489 -7.160 1.00 34.13 H new ATOM 0 HB3 LYS A 8 -1.022 -14.776 -5.983 1.00 34.13 H new ATOM 0 HG2 LYS A 8 0.125 -13.441 -4.284 1.00 42.14 H new ATOM 0 HG3 LYS A 8 0.473 -12.184 -5.454 1.00 42.14 H new ATOM 0 HD2 LYS A 8 -1.426 -11.369 -4.324 1.00 42.40 H new ATOM 0 HD3 LYS A 8 -2.087 -12.027 -5.808 1.00 42.40 H new ATOM 0 HE2 LYS A 8 -3.532 -12.984 -4.280 1.00 33.23 H new ATOM 0 HE3 LYS A 8 -2.322 -14.248 -4.373 1.00 33.23 H new ATOM 0 HZ1 LYS A 8 -2.874 -13.732 -2.086 1.00 30.42 H new ATOM 0 HZ2 LYS A 8 -1.253 -13.333 -2.395 1.00 30.42 H new ATOM 0 HZ3 LYS A 8 -2.426 -12.109 -2.304 1.00 30.42 H new ATOM 125 N GLY A 9 0.484 -16.079 -8.566 1.00 50.14 N ATOM 126 CA GLY A 9 0.277 -17.383 -9.168 1.00 61.20 C ATOM 127 C GLY A 9 1.517 -18.253 -9.107 1.00 30.11 C ATOM 128 O GLY A 9 2.030 -18.540 -8.025 1.00 14.41 O ATOM 0 H GLY A 9 0.390 -15.291 -9.207 1.00 50.14 H new ATOM 0 HA2 GLY A 9 -0.543 -17.889 -8.659 1.00 61.20 H new ATOM 0 HA3 GLY A 9 -0.023 -17.256 -10.208 1.00 61.20 H new ATOM 132 N ARG A 10 1.999 -18.676 -10.271 1.00 3.21 N ATOM 133 CA ARG A 10 3.185 -19.521 -10.345 1.00 1.20 C ATOM 134 C ARG A 10 4.457 -18.680 -10.281 1.00 52.12 C ATOM 135 O ARG A 10 5.479 -19.122 -9.758 1.00 34.34 O ATOM 136 CB ARG A 10 3.170 -20.345 -11.633 1.00 62.35 C ATOM 137 CG ARG A 10 3.981 -21.628 -11.545 1.00 51.12 C ATOM 138 CD ARG A 10 5.438 -21.393 -11.913 1.00 55.42 C ATOM 139 NE ARG A 10 6.096 -22.619 -12.354 1.00 74.44 N ATOM 140 CZ ARG A 10 5.898 -23.172 -13.546 1.00 54.01 C ATOM 141 NH1 ARG A 10 5.065 -22.610 -14.411 1.00 51.41 N ATOM 142 NH2 ARG A 10 6.533 -24.289 -13.875 1.00 25.34 N ATOM 0 H ARG A 10 1.587 -18.448 -11.176 1.00 3.21 H new ATOM 0 HA ARG A 10 3.173 -20.196 -9.489 1.00 1.20 H new ATOM 0 HB2 ARG A 10 2.139 -20.594 -11.883 1.00 62.35 H new ATOM 0 HB3 ARG A 10 3.558 -19.735 -12.449 1.00 62.35 H new ATOM 0 HG2 ARG A 10 3.920 -22.029 -10.533 1.00 51.12 H new ATOM 0 HG3 ARG A 10 3.553 -22.377 -12.211 1.00 51.12 H new ATOM 0 HD2 ARG A 10 5.496 -20.646 -12.704 1.00 55.42 H new ATOM 0 HD3 ARG A 10 5.968 -20.987 -11.052 1.00 55.42 H new ATOM 0 HE ARG A 10 6.743 -23.076 -11.712 1.00 74.44 H new ATOM 0 HH11 ARG A 10 4.574 -21.751 -14.162 1.00 51.41 H new ATOM 0 HH12 ARG A 10 4.915 -23.037 -15.325 1.00 51.41 H new ATOM 0 HH21 ARG A 10 7.175 -24.725 -13.213 1.00 25.34 H new ATOM 0 HH22 ARG A 10 6.380 -24.712 -14.790 1.00 25.34 H new ATOM 156 N GLU A 11 4.385 -17.466 -10.818 1.00 40.04 N ATOM 157 CA GLU A 11 5.531 -16.565 -10.823 1.00 42.43 C ATOM 158 C GLU A 11 6.054 -16.342 -9.407 1.00 42.21 C ATOM 159 O GLU A 11 7.207 -15.954 -9.214 1.00 31.21 O ATOM 160 CB GLU A 11 5.151 -15.224 -11.455 1.00 42.22 C ATOM 161 CG GLU A 11 5.507 -15.123 -12.929 1.00 4.32 C ATOM 162 CD GLU A 11 5.100 -16.355 -13.713 1.00 41.33 C ATOM 163 OE1 GLU A 11 3.917 -16.746 -13.633 1.00 51.53 O ATOM 164 OE2 GLU A 11 5.965 -16.928 -14.408 1.00 5.11 O ATOM 0 H GLU A 11 3.546 -17.084 -11.255 1.00 40.04 H new ATOM 0 HA GLU A 11 6.321 -17.027 -11.415 1.00 42.43 H new ATOM 0 HB2 GLU A 11 4.079 -15.067 -11.337 1.00 42.22 H new ATOM 0 HB3 GLU A 11 5.652 -14.422 -10.913 1.00 42.22 H new ATOM 0 HG2 GLU A 11 5.020 -14.247 -13.357 1.00 4.32 H new ATOM 0 HG3 GLU A 11 6.582 -14.971 -13.030 1.00 4.32 H new ATOM 171 N ILE A 12 5.199 -16.589 -8.421 1.00 74.12 N ATOM 172 CA ILE A 12 5.574 -16.416 -7.023 1.00 71.34 C ATOM 173 C ILE A 12 6.888 -17.125 -6.715 1.00 64.24 C ATOM 174 O ILE A 12 7.603 -16.754 -5.785 1.00 60.03 O ATOM 175 CB ILE A 12 4.482 -16.950 -6.077 1.00 40.42 C ATOM 176 CG1 ILE A 12 4.794 -16.559 -4.631 1.00 64.11 C ATOM 177 CG2 ILE A 12 4.359 -18.460 -6.209 1.00 32.32 C ATOM 178 CD1 ILE A 12 3.613 -16.705 -3.697 1.00 44.03 C ATOM 0 H ILE A 12 4.241 -16.910 -8.564 1.00 74.12 H new ATOM 0 HA ILE A 12 5.694 -15.345 -6.859 1.00 71.34 H new ATOM 0 HB ILE A 12 3.528 -16.502 -6.357 1.00 40.42 H new ATOM 0 HG12 ILE A 12 5.615 -17.176 -4.265 1.00 64.11 H new ATOM 0 HG13 ILE A 12 5.139 -15.525 -4.609 1.00 64.11 H new ATOM 0 HG21 ILE A 12 3.583 -18.822 -5.534 1.00 32.32 H new ATOM 0 HG22 ILE A 12 4.095 -18.715 -7.235 1.00 32.32 H new ATOM 0 HG23 ILE A 12 5.310 -18.926 -5.952 1.00 32.32 H new ATOM 0 HD11 ILE A 12 3.907 -16.410 -2.690 1.00 44.03 H new ATOM 0 HD12 ILE A 12 2.798 -16.067 -4.038 1.00 44.03 H new ATOM 0 HD13 ILE A 12 3.282 -17.743 -3.689 1.00 44.03 H new ATOM 190 N GLY A 13 7.202 -18.148 -7.505 1.00 62.00 N ATOM 191 CA GLY A 13 8.431 -18.892 -7.302 1.00 24.11 C ATOM 192 C GLY A 13 9.652 -17.994 -7.257 1.00 70.32 C ATOM 193 O GLY A 13 10.606 -18.268 -6.530 1.00 32.54 O ATOM 0 H GLY A 13 6.627 -18.474 -8.282 1.00 62.00 H new ATOM 0 HA2 GLY A 13 8.362 -19.454 -6.370 1.00 24.11 H new ATOM 0 HA3 GLY A 13 8.548 -19.620 -8.105 1.00 24.11 H new ATOM 197 N MET A 14 9.623 -16.920 -8.038 1.00 50.45 N ATOM 198 CA MET A 14 10.736 -15.979 -8.085 1.00 44.11 C ATOM 199 C MET A 14 10.692 -15.025 -6.896 1.00 1.13 C ATOM 200 O MET A 14 11.711 -14.451 -6.511 1.00 13.42 O ATOM 201 CB MET A 14 10.707 -15.185 -9.392 1.00 55.33 C ATOM 202 CG MET A 14 11.992 -14.421 -9.669 1.00 35.21 C ATOM 203 SD MET A 14 11.808 -13.209 -10.991 1.00 1.43 S ATOM 204 CE MET A 14 12.343 -11.716 -10.158 1.00 21.14 C ATOM 0 H MET A 14 8.841 -16.679 -8.647 1.00 50.45 H new ATOM 0 HA MET A 14 11.663 -16.550 -8.036 1.00 44.11 H new ATOM 0 HB2 MET A 14 10.516 -15.869 -10.219 1.00 55.33 H new ATOM 0 HB3 MET A 14 9.875 -14.481 -9.361 1.00 55.33 H new ATOM 0 HG2 MET A 14 12.312 -13.914 -8.759 1.00 35.21 H new ATOM 0 HG3 MET A 14 12.779 -15.126 -9.935 1.00 35.21 H new ATOM 0 HE1 MET A 14 12.286 -10.874 -10.848 1.00 21.14 H new ATOM 0 HE2 MET A 14 11.698 -11.527 -9.300 1.00 21.14 H new ATOM 0 HE3 MET A 14 13.372 -11.838 -9.818 1.00 21.14 H new ATOM 214 N TRP A 15 9.507 -14.861 -6.319 1.00 3.23 N ATOM 215 CA TRP A 15 9.331 -13.975 -5.173 1.00 24.50 C ATOM 216 C TRP A 15 10.358 -14.279 -4.088 1.00 21.45 C ATOM 217 O TRP A 15 11.183 -13.432 -3.746 1.00 24.11 O ATOM 218 CB TRP A 15 7.917 -14.114 -4.608 1.00 31.23 C ATOM 219 CG TRP A 15 7.559 -13.035 -3.631 1.00 61.01 C ATOM 220 CD1 TRP A 15 8.070 -11.770 -3.584 1.00 44.53 C ATOM 221 CD2 TRP A 15 6.614 -13.128 -2.560 1.00 12.22 C ATOM 222 NE1 TRP A 15 7.500 -11.070 -2.548 1.00 52.04 N ATOM 223 CE2 TRP A 15 6.602 -11.881 -1.905 1.00 43.42 C ATOM 224 CE3 TRP A 15 5.774 -14.142 -2.091 1.00 64.03 C ATOM 225 CZ2 TRP A 15 5.785 -11.624 -0.807 1.00 43.14 C ATOM 226 CZ3 TRP A 15 4.964 -13.886 -1.001 1.00 43.24 C ATOM 227 CH2 TRP A 15 4.974 -12.635 -0.370 1.00 33.12 C ATOM 0 H TRP A 15 8.654 -15.329 -6.625 1.00 3.23 H new ATOM 0 HA TRP A 15 9.480 -12.950 -5.511 1.00 24.50 H new ATOM 0 HB2 TRP A 15 7.202 -14.101 -5.431 1.00 31.23 H new ATOM 0 HB3 TRP A 15 7.823 -15.083 -4.119 1.00 31.23 H new ATOM 0 HD1 TRP A 15 8.813 -11.377 -4.262 1.00 44.53 H new ATOM 0 HE1 TRP A 15 7.711 -10.104 -2.298 1.00 52.04 H new ATOM 0 HE3 TRP A 15 5.758 -15.109 -2.572 1.00 64.03 H new ATOM 0 HZ2 TRP A 15 5.791 -10.661 -0.318 1.00 43.14 H new ATOM 0 HZ3 TRP A 15 4.312 -14.663 -0.629 1.00 43.24 H new ATOM 0 HH2 TRP A 15 4.328 -12.466 0.479 1.00 33.12 H new ATOM 238 N TYR A 16 10.302 -15.492 -3.549 1.00 72.42 N ATOM 239 CA TYR A 16 11.226 -15.907 -2.500 1.00 41.24 C ATOM 240 C TYR A 16 12.672 -15.652 -2.916 1.00 73.24 C ATOM 241 O TYR A 16 13.453 -15.073 -2.163 1.00 24.33 O ATOM 242 CB TYR A 16 11.031 -17.389 -2.175 1.00 54.44 C ATOM 243 CG TYR A 16 11.182 -17.711 -0.706 1.00 60.41 C ATOM 244 CD1 TYR A 16 10.228 -17.303 0.217 1.00 34.23 C ATOM 245 CD2 TYR A 16 12.280 -18.426 -0.241 1.00 55.14 C ATOM 246 CE1 TYR A 16 10.363 -17.595 1.561 1.00 75.33 C ATOM 247 CE2 TYR A 16 12.422 -18.724 1.100 1.00 10.21 C ATOM 248 CZ TYR A 16 11.461 -18.306 1.997 1.00 2.11 C ATOM 249 OH TYR A 16 11.598 -18.600 3.334 1.00 25.23 O ATOM 0 H TYR A 16 9.626 -16.206 -3.821 1.00 72.42 H new ATOM 0 HA TYR A 16 11.013 -15.316 -1.609 1.00 41.24 H new ATOM 0 HB2 TYR A 16 10.039 -17.698 -2.506 1.00 54.44 H new ATOM 0 HB3 TYR A 16 11.753 -17.975 -2.743 1.00 54.44 H new ATOM 0 HD1 TYR A 16 9.366 -16.748 -0.121 1.00 34.23 H new ATOM 0 HD2 TYR A 16 13.035 -18.754 -0.940 1.00 55.14 H new ATOM 0 HE1 TYR A 16 9.613 -17.268 2.266 1.00 75.33 H new ATOM 0 HE2 TYR A 16 13.281 -19.281 1.444 1.00 10.21 H new ATOM 0 HH TYR A 16 12.425 -19.107 3.474 1.00 25.23 H new ATOM 259 N ALA A 17 13.019 -16.089 -4.122 1.00 60.25 N ATOM 260 CA ALA A 17 14.369 -15.907 -4.641 1.00 71.14 C ATOM 261 C ALA A 17 14.806 -14.450 -4.536 1.00 54.22 C ATOM 262 O ALA A 17 15.991 -14.155 -4.384 1.00 23.40 O ATOM 263 CB ALA A 17 14.448 -16.381 -6.085 1.00 54.32 C ATOM 0 H ALA A 17 12.384 -16.572 -4.758 1.00 60.25 H new ATOM 0 HA ALA A 17 15.048 -16.507 -4.035 1.00 71.14 H new ATOM 0 HB1 ALA A 17 15.462 -16.239 -6.460 1.00 54.32 H new ATOM 0 HB2 ALA A 17 14.187 -17.438 -6.136 1.00 54.32 H new ATOM 0 HB3 ALA A 17 13.752 -15.806 -6.695 1.00 54.32 H new ATOM 269 N LYS A 18 13.840 -13.540 -4.619 1.00 24.41 N ATOM 270 CA LYS A 18 14.124 -12.113 -4.533 1.00 2.25 C ATOM 271 C LYS A 18 14.646 -11.745 -3.147 1.00 44.35 C ATOM 272 O LYS A 18 14.245 -12.335 -2.144 1.00 42.11 O ATOM 273 CB LYS A 18 12.865 -11.302 -4.847 1.00 0.33 C ATOM 274 CG LYS A 18 13.139 -9.831 -5.111 1.00 70.43 C ATOM 275 CD LYS A 18 11.915 -9.129 -5.675 1.00 2.33 C ATOM 276 CE LYS A 18 12.000 -7.622 -5.484 1.00 64.12 C ATOM 277 NZ LYS A 18 12.852 -6.979 -6.523 1.00 54.12 N ATOM 0 H LYS A 18 12.854 -13.766 -4.746 1.00 24.41 H new ATOM 0 HA LYS A 18 14.894 -11.876 -5.267 1.00 2.25 H new ATOM 0 HB2 LYS A 18 12.373 -11.733 -5.719 1.00 0.33 H new ATOM 0 HB3 LYS A 18 12.169 -11.389 -4.013 1.00 0.33 H new ATOM 0 HG2 LYS A 18 13.444 -9.345 -4.184 1.00 70.43 H new ATOM 0 HG3 LYS A 18 13.970 -9.734 -5.810 1.00 70.43 H new ATOM 0 HD2 LYS A 18 11.820 -9.358 -6.737 1.00 2.33 H new ATOM 0 HD3 LYS A 18 11.018 -9.509 -5.185 1.00 2.33 H new ATOM 0 HE2 LYS A 18 10.998 -7.194 -5.520 1.00 64.12 H new ATOM 0 HE3 LYS A 18 12.405 -7.403 -4.496 1.00 64.12 H new ATOM 0 HZ1 LYS A 18 12.885 -5.953 -6.359 1.00 54.12 H new ATOM 0 HZ2 LYS A 18 13.815 -7.369 -6.472 1.00 54.12 H new ATOM 0 HZ3 LYS A 18 12.452 -7.166 -7.465 1.00 54.12 H new ATOM 291 N LYS A 19 15.542 -10.765 -3.099 1.00 44.22 N ATOM 292 CA LYS A 19 16.118 -10.315 -1.837 1.00 60.32 C ATOM 293 C LYS A 19 16.052 -8.796 -1.720 1.00 2.12 C ATOM 294 O LYS A 19 15.944 -8.092 -2.723 1.00 53.42 O ATOM 295 CB LYS A 19 17.570 -10.784 -1.719 1.00 60.15 C ATOM 296 CG LYS A 19 17.712 -12.192 -1.168 1.00 73.20 C ATOM 297 CD LYS A 19 19.101 -12.753 -1.420 1.00 43.25 C ATOM 298 CE LYS A 19 20.082 -12.319 -0.341 1.00 73.15 C ATOM 299 NZ LYS A 19 20.085 -13.257 0.815 1.00 73.52 N ATOM 0 H LYS A 19 15.885 -10.267 -3.920 1.00 44.22 H new ATOM 0 HA LYS A 19 15.535 -10.750 -1.025 1.00 60.32 H new ATOM 0 HB2 LYS A 19 18.039 -10.739 -2.702 1.00 60.15 H new ATOM 0 HB3 LYS A 19 18.115 -10.094 -1.074 1.00 60.15 H new ATOM 0 HG2 LYS A 19 17.510 -12.186 -0.097 1.00 73.20 H new ATOM 0 HG3 LYS A 19 16.968 -12.841 -1.629 1.00 73.20 H new ATOM 0 HD2 LYS A 19 19.054 -13.841 -1.454 1.00 43.25 H new ATOM 0 HD3 LYS A 19 19.458 -12.419 -2.394 1.00 43.25 H new ATOM 0 HE2 LYS A 19 21.085 -12.261 -0.764 1.00 73.15 H new ATOM 0 HE3 LYS A 19 19.823 -11.318 0.004 1.00 73.15 H new ATOM 0 HZ1 LYS A 19 20.766 -12.927 1.528 1.00 73.52 H new ATOM 0 HZ2 LYS A 19 19.134 -13.294 1.235 1.00 73.52 H new ATOM 0 HZ3 LYS A 19 20.357 -14.207 0.491 1.00 73.52 H new ATOM 313 N GLN A 20 16.120 -8.298 -0.489 1.00 61.42 N ATOM 314 CA GLN A 20 16.069 -6.862 -0.242 1.00 71.25 C ATOM 315 C GLN A 20 17.357 -6.185 -0.700 1.00 75.01 C ATOM 316 O GLN A 20 18.337 -6.852 -1.034 1.00 35.01 O ATOM 317 CB GLN A 20 15.834 -6.587 1.244 1.00 43.22 C ATOM 318 CG GLN A 20 14.382 -6.733 1.668 1.00 53.43 C ATOM 319 CD GLN A 20 13.854 -8.139 1.467 1.00 33.42 C ATOM 320 OE1 GLN A 20 13.144 -8.417 0.500 1.00 40.42 O ATOM 321 NE2 GLN A 20 14.198 -9.037 2.383 1.00 60.41 N ATOM 0 H GLN A 20 16.210 -8.868 0.352 1.00 61.42 H new ATOM 0 HA GLN A 20 15.239 -6.449 -0.816 1.00 71.25 H new ATOM 0 HB2 GLN A 20 16.446 -7.270 1.833 1.00 43.22 H new ATOM 0 HB3 GLN A 20 16.172 -5.577 1.476 1.00 43.22 H new ATOM 0 HG2 GLN A 20 14.285 -6.459 2.719 1.00 53.43 H new ATOM 0 HG3 GLN A 20 13.769 -6.034 1.099 1.00 53.43 H new ATOM 0 HE21 GLN A 20 14.788 -8.764 3.169 1.00 60.41 H new ATOM 0 HE22 GLN A 20 13.872 -10.000 2.301 1.00 60.41 H new TER 330 GLN A 20