USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=5 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+ -117:sc= 0.11 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HE2:sc= 0.271 K(o=0.27,f=-0.95) USER MOD Single : A 6 HIS : no HD1:sc= -0.232 K(o=-0.23,f=-1.1) 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+ -158:sc= -0.2 (180deg=-0.678) USER MOD Single : A 20 GLN : amide:sc= -1.02 X(o=-1,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.329 0.000 0.000 1.00 2.00 N ATOM 2 CA SER A 1 2.094 0.002 -1.242 1.00 34.22 C ATOM 3 C SER A 1 1.643 -1.131 -2.159 1.00 33.11 C ATOM 4 O SER A 1 0.890 -2.014 -1.748 1.00 63.15 O ATOM 5 CB SER A 1 3.589 -0.131 -0.945 1.00 74.13 C ATOM 6 OG SER A 1 3.949 -1.486 -0.738 1.00 11.23 O ATOM 0 H1 SER A 1 0.785 0.883 0.074 1.00 2.00 H new ATOM 0 H2 SER A 1 0.677 -0.810 0.005 1.00 2.00 H new ATOM 0 H3 SER A 1 1.979 -0.075 0.808 1.00 2.00 H new ATOM 0 HA SER A 1 1.915 0.950 -1.749 1.00 34.22 H new ATOM 0 HB2 SER A 1 4.166 0.279 -1.774 1.00 74.13 H new ATOM 0 HB3 SER A 1 3.841 0.455 -0.061 1.00 74.13 H new ATOM 0 HG SER A 1 4.909 -1.545 -0.552 1.00 11.23 H new ATOM 12 N MET A 2 2.109 -1.098 -3.403 1.00 52.30 N ATOM 13 CA MET A 2 1.755 -2.122 -4.379 1.00 30.01 C ATOM 14 C MET A 2 2.233 -3.497 -3.922 1.00 10.41 C ATOM 15 O MET A 2 3.434 -3.736 -3.794 1.00 61.33 O ATOM 16 CB MET A 2 2.359 -1.787 -5.744 1.00 2.22 C ATOM 17 CG MET A 2 1.705 -2.529 -6.897 1.00 75.53 C ATOM 18 SD MET A 2 0.089 -1.856 -7.329 1.00 52.23 S ATOM 19 CE MET A 2 -0.279 -2.785 -8.816 1.00 1.21 C ATOM 0 H MET A 2 2.732 -0.373 -3.759 1.00 52.30 H new ATOM 0 HA MET A 2 0.669 -2.145 -4.466 1.00 30.01 H new ATOM 0 HB2 MET A 2 2.272 -0.714 -5.917 1.00 2.22 H new ATOM 0 HB3 MET A 2 3.423 -2.022 -5.729 1.00 2.22 H new ATOM 0 HG2 MET A 2 2.357 -2.485 -7.769 1.00 75.53 H new ATOM 0 HG3 MET A 2 1.597 -3.581 -6.632 1.00 75.53 H new ATOM 0 HE1 MET A 2 -1.251 -2.480 -9.204 1.00 1.21 H new ATOM 0 HE2 MET A 2 0.488 -2.591 -9.566 1.00 1.21 H new ATOM 0 HE3 MET A 2 -0.299 -3.850 -8.584 1.00 1.21 H new ATOM 29 N HIS A 3 1.286 -4.396 -3.677 1.00 33.35 N ATOM 30 CA HIS A 3 1.611 -5.747 -3.234 1.00 30.52 C ATOM 31 C HIS A 3 1.903 -6.654 -4.426 1.00 23.14 C ATOM 32 O HIS A 3 1.526 -6.367 -5.562 1.00 24.10 O ATOM 33 CB HIS A 3 0.462 -6.326 -2.407 1.00 62.54 C ATOM 34 CG HIS A 3 0.580 -6.047 -0.941 1.00 35.24 C ATOM 35 ND1 HIS A 3 0.915 -4.809 -0.435 1.00 24.34 N ATOM 36 CD2 HIS A 3 0.402 -6.854 0.131 1.00 33.53 C ATOM 37 CE1 HIS A 3 0.941 -4.867 0.885 1.00 72.51 C ATOM 38 NE2 HIS A 3 0.632 -6.098 1.254 1.00 42.33 N ATOM 0 H HIS A 3 0.287 -4.214 -3.778 1.00 33.35 H new ATOM 0 HA HIS A 3 2.505 -5.694 -2.613 1.00 30.52 H new ATOM 0 HB2 HIS A 3 -0.480 -5.916 -2.772 1.00 62.54 H new ATOM 0 HB3 HIS A 3 0.422 -7.404 -2.561 1.00 62.54 H new ATOM 0 HD1 HIS A 3 1.112 -3.978 -0.993 1.00 24.34 H new ATOM 0 HD2 HIS A 3 0.130 -7.899 0.107 1.00 33.53 H new ATOM 0 HE1 HIS A 3 1.175 -4.048 1.549 1.00 72.51 H new ATOM 46 N PRO A 4 2.592 -7.775 -4.163 1.00 13.25 N ATOM 47 CA PRO A 4 2.950 -8.746 -5.201 1.00 0.24 C ATOM 48 C PRO A 4 1.736 -9.500 -5.733 1.00 42.41 C ATOM 49 O PRO A 4 1.526 -10.667 -5.407 1.00 22.11 O ATOM 50 CB PRO A 4 3.900 -9.704 -4.477 1.00 73.14 C ATOM 51 CG PRO A 4 3.520 -9.601 -3.041 1.00 0.15 C ATOM 52 CD PRO A 4 3.073 -8.181 -2.831 1.00 51.43 C ATOM 0 HA PRO A 4 3.391 -8.266 -6.075 1.00 0.24 H new ATOM 0 HB2 PRO A 4 3.789 -10.724 -4.844 1.00 73.14 H new ATOM 0 HB3 PRO A 4 4.941 -9.421 -4.632 1.00 73.14 H new ATOM 0 HG2 PRO A 4 2.721 -10.301 -2.798 1.00 0.15 H new ATOM 0 HG3 PRO A 4 4.364 -9.844 -2.396 1.00 0.15 H new ATOM 0 HD2 PRO A 4 2.284 -8.114 -2.081 1.00 51.43 H new ATOM 0 HD3 PRO A 4 3.892 -7.548 -2.489 1.00 51.43 H new ATOM 60 N GLY A 5 0.939 -8.824 -6.555 1.00 42.24 N ATOM 61 CA GLY A 5 -0.244 -9.446 -7.120 1.00 62.40 C ATOM 62 C GLY A 5 0.005 -10.017 -8.502 1.00 52.43 C ATOM 63 O GLY A 5 -0.605 -11.014 -8.890 1.00 13.24 O ATOM 0 H GLY A 5 1.092 -7.857 -6.840 1.00 42.24 H new ATOM 0 HA2 GLY A 5 -0.584 -10.242 -6.457 1.00 62.40 H new ATOM 0 HA3 GLY A 5 -1.047 -8.711 -7.173 1.00 62.40 H new ATOM 67 N HIS A 6 0.902 -9.382 -9.250 1.00 23.21 N ATOM 68 CA HIS A 6 1.229 -9.832 -10.598 1.00 44.04 C ATOM 69 C HIS A 6 2.077 -11.100 -10.557 1.00 73.14 C ATOM 70 O HIS A 6 1.936 -11.981 -11.407 1.00 32.23 O ATOM 71 CB HIS A 6 1.972 -8.733 -11.359 1.00 73.13 C ATOM 72 CG HIS A 6 2.269 -9.087 -12.784 1.00 23.22 C ATOM 73 ND1 HIS A 6 1.598 -10.077 -13.469 1.00 72.43 N ATOM 74 CD2 HIS A 6 3.172 -8.575 -13.653 1.00 73.43 C ATOM 75 CE1 HIS A 6 2.075 -10.161 -14.698 1.00 44.31 C ATOM 76 NE2 HIS A 6 3.031 -9.260 -14.836 1.00 3.44 N ATOM 0 H HIS A 6 1.415 -8.555 -8.945 1.00 23.21 H new ATOM 0 HA HIS A 6 0.296 -10.056 -11.116 1.00 44.04 H new ATOM 0 HB2 HIS A 6 1.376 -7.820 -11.337 1.00 73.13 H new ATOM 0 HB3 HIS A 6 2.908 -8.515 -10.845 1.00 73.13 H new ATOM 0 HD2 HIS A 6 3.872 -7.777 -13.454 1.00 73.43 H new ATOM 0 HE1 HIS A 6 1.740 -10.849 -15.460 1.00 44.31 H new ATOM 0 HE2 HIS A 6 3.576 -9.099 -15.683 1.00 3.44 H new ATOM 84 N LEU A 7 2.957 -11.186 -9.566 1.00 50.12 N ATOM 85 CA LEU A 7 3.828 -12.346 -9.415 1.00 21.22 C ATOM 86 C LEU A 7 3.112 -13.472 -8.675 1.00 42.22 C ATOM 87 O LEU A 7 3.587 -14.607 -8.641 1.00 32.32 O ATOM 88 CB LEU A 7 5.103 -11.957 -8.664 1.00 32.00 C ATOM 89 CG LEU A 7 4.904 -11.340 -7.279 1.00 41.53 C ATOM 90 CD1 LEU A 7 5.528 -12.220 -6.208 1.00 0.13 C ATOM 91 CD2 LEU A 7 5.494 -9.938 -7.231 1.00 4.32 C ATOM 0 H LEU A 7 3.086 -10.466 -8.855 1.00 50.12 H new ATOM 0 HA LEU A 7 4.094 -12.702 -10.410 1.00 21.22 H new ATOM 0 HB2 LEU A 7 5.724 -12.847 -8.558 1.00 32.00 H new ATOM 0 HB3 LEU A 7 5.661 -11.250 -9.278 1.00 32.00 H new ATOM 0 HG LEU A 7 3.834 -11.270 -7.084 1.00 41.53 H new ATOM 0 HD11 LEU A 7 5.376 -11.765 -5.229 1.00 0.13 H new ATOM 0 HD12 LEU A 7 5.059 -13.204 -6.227 1.00 0.13 H new ATOM 0 HD13 LEU A 7 6.596 -12.323 -6.399 1.00 0.13 H new ATOM 0 HD21 LEU A 7 5.344 -9.514 -6.238 1.00 4.32 H new ATOM 0 HD22 LEU A 7 6.561 -9.985 -7.448 1.00 4.32 H new ATOM 0 HD23 LEU A 7 5.000 -9.310 -7.973 1.00 4.32 H new ATOM 103 N LYS A 8 1.966 -13.150 -8.086 1.00 12.03 N ATOM 104 CA LYS A 8 1.181 -14.134 -7.349 1.00 50.23 C ATOM 105 C LYS A 8 1.203 -15.486 -8.055 1.00 11.10 C ATOM 106 O LYS A 8 1.157 -16.534 -7.412 1.00 12.53 O ATOM 107 CB LYS A 8 -0.263 -13.651 -7.193 1.00 60.43 C ATOM 108 CG LYS A 8 -1.095 -13.804 -8.455 1.00 30.33 C ATOM 109 CD LYS A 8 -1.828 -15.135 -8.482 1.00 24.34 C ATOM 110 CE LYS A 8 -3.157 -15.025 -9.213 1.00 23.31 C ATOM 111 NZ LYS A 8 -2.973 -14.948 -10.689 1.00 31.44 N ATOM 0 H LYS A 8 1.559 -12.215 -8.104 1.00 12.03 H new ATOM 0 HA LYS A 8 1.627 -14.252 -6.361 1.00 50.23 H new ATOM 0 HB2 LYS A 8 -0.738 -14.207 -6.385 1.00 60.43 H new ATOM 0 HB3 LYS A 8 -0.256 -12.602 -6.897 1.00 60.43 H new ATOM 0 HG2 LYS A 8 -1.816 -12.989 -8.517 1.00 30.33 H new ATOM 0 HG3 LYS A 8 -0.449 -13.726 -9.329 1.00 30.33 H new ATOM 0 HD2 LYS A 8 -1.205 -15.885 -8.969 1.00 24.34 H new ATOM 0 HD3 LYS A 8 -2.000 -15.477 -7.462 1.00 24.34 H new ATOM 0 HE2 LYS A 8 -3.778 -15.887 -8.969 1.00 23.31 H new ATOM 0 HE3 LYS A 8 -3.690 -14.139 -8.867 1.00 23.31 H new ATOM 0 HZ1 LYS A 8 -3.902 -14.874 -11.151 1.00 31.44 H new ATOM 0 HZ2 LYS A 8 -2.401 -14.112 -10.924 1.00 31.44 H new ATOM 0 HZ3 LYS A 8 -2.487 -15.805 -11.023 1.00 31.44 H new ATOM 125 N GLY A 9 1.275 -15.455 -9.382 1.00 41.23 N ATOM 126 CA GLY A 9 1.303 -16.684 -10.153 1.00 24.33 C ATOM 127 C GLY A 9 2.533 -17.522 -9.863 1.00 0.11 C ATOM 128 O GLY A 9 2.749 -17.948 -8.728 1.00 74.12 O ATOM 0 H GLY A 9 1.314 -14.600 -9.937 1.00 41.23 H new ATOM 0 HA2 GLY A 9 0.409 -17.268 -9.933 1.00 24.33 H new ATOM 0 HA3 GLY A 9 1.273 -16.443 -11.216 1.00 24.33 H new ATOM 132 N ARG A 10 3.341 -17.760 -10.891 1.00 73.11 N ATOM 133 CA ARG A 10 4.554 -18.555 -10.742 1.00 13.03 C ATOM 134 C ARG A 10 5.706 -17.697 -10.228 1.00 1.01 C ATOM 135 O ARG A 10 6.557 -18.170 -9.475 1.00 72.34 O ATOM 136 CB ARG A 10 4.937 -19.196 -12.077 1.00 13.21 C ATOM 137 CG ARG A 10 6.153 -20.103 -11.990 1.00 71.33 C ATOM 138 CD ARG A 10 5.757 -21.537 -11.674 1.00 12.13 C ATOM 139 NE ARG A 10 6.864 -22.468 -11.875 1.00 52.15 N ATOM 140 CZ ARG A 10 7.834 -22.660 -10.988 1.00 53.24 C ATOM 141 NH1 ARG A 10 7.833 -21.989 -9.845 1.00 32.13 N ATOM 142 NH2 ARG A 10 8.807 -23.525 -11.244 1.00 41.54 N ATOM 0 H ARG A 10 3.177 -17.414 -11.836 1.00 73.11 H new ATOM 0 HA ARG A 10 4.356 -19.341 -10.014 1.00 13.03 H new ATOM 0 HB2 ARG A 10 4.090 -19.772 -12.450 1.00 13.21 H new ATOM 0 HB3 ARG A 10 5.133 -18.409 -12.805 1.00 13.21 H new ATOM 0 HG2 ARG A 10 6.698 -20.074 -12.934 1.00 71.33 H new ATOM 0 HG3 ARG A 10 6.830 -19.733 -11.220 1.00 71.33 H new ATOM 0 HD2 ARG A 10 5.414 -21.599 -10.641 1.00 12.13 H new ATOM 0 HD3 ARG A 10 4.918 -21.829 -12.306 1.00 12.13 H new ATOM 0 HE ARG A 10 6.894 -23.000 -12.745 1.00 52.15 H new ATOM 0 HH11 ARG A 10 7.086 -21.324 -9.645 1.00 32.13 H new ATOM 0 HH12 ARG A 10 8.579 -22.138 -9.165 1.00 32.13 H new ATOM 0 HH21 ARG A 10 8.811 -24.043 -12.123 1.00 41.54 H new ATOM 0 HH22 ARG A 10 9.551 -23.672 -10.562 1.00 41.54 H new ATOM 156 N GLU A 11 5.726 -16.433 -10.641 1.00 23.42 N ATOM 157 CA GLU A 11 6.775 -15.511 -10.223 1.00 2.31 C ATOM 158 C GLU A 11 6.870 -15.447 -8.701 1.00 74.32 C ATOM 159 O GLU A 11 7.901 -15.064 -8.148 1.00 51.23 O ATOM 160 CB GLU A 11 6.510 -14.113 -10.787 1.00 64.31 C ATOM 161 CG GLU A 11 7.230 -13.839 -12.097 1.00 21.21 C ATOM 162 CD GLU A 11 7.053 -14.958 -13.105 1.00 53.12 C ATOM 163 OE1 GLU A 11 5.910 -15.167 -13.564 1.00 11.43 O ATOM 164 OE2 GLU A 11 8.056 -15.624 -13.435 1.00 74.34 O ATOM 0 H GLU A 11 5.029 -16.025 -11.264 1.00 23.42 H new ATOM 0 HA GLU A 11 7.723 -15.880 -10.614 1.00 2.31 H new ATOM 0 HB2 GLU A 11 5.438 -13.989 -10.938 1.00 64.31 H new ATOM 0 HB3 GLU A 11 6.816 -13.369 -10.051 1.00 64.31 H new ATOM 0 HG2 GLU A 11 6.857 -12.908 -12.524 1.00 21.21 H new ATOM 0 HG3 GLU A 11 8.293 -13.697 -11.900 1.00 21.21 H new ATOM 171 N ILE A 12 5.786 -15.825 -8.031 1.00 24.31 N ATOM 172 CA ILE A 12 5.747 -15.812 -6.574 1.00 11.11 C ATOM 173 C ILE A 12 6.967 -16.511 -5.984 1.00 43.25 C ATOM 174 O ILE A 12 7.374 -16.228 -4.859 1.00 2.25 O ATOM 175 CB ILE A 12 4.472 -16.491 -6.039 1.00 62.11 C ATOM 176 CG1 ILE A 12 4.339 -16.260 -4.532 1.00 72.05 C ATOM 177 CG2 ILE A 12 4.494 -17.980 -6.352 1.00 50.33 C ATOM 178 CD1 ILE A 12 2.985 -16.646 -3.980 1.00 32.25 C ATOM 0 H ILE A 12 4.924 -16.144 -8.474 1.00 24.31 H new ATOM 0 HA ILE A 12 5.748 -14.766 -6.268 1.00 11.11 H new ATOM 0 HB ILE A 12 3.607 -16.048 -6.533 1.00 62.11 H new ATOM 0 HG12 ILE A 12 5.110 -16.832 -4.015 1.00 72.05 H new ATOM 0 HG13 ILE A 12 4.524 -15.208 -4.316 1.00 72.05 H new ATOM 0 HG21 ILE A 12 3.587 -18.446 -5.968 1.00 50.33 H new ATOM 0 HG22 ILE A 12 4.547 -18.124 -7.431 1.00 50.33 H new ATOM 0 HG23 ILE A 12 5.364 -18.438 -5.882 1.00 50.33 H new ATOM 0 HD11 ILE A 12 2.962 -16.456 -2.907 1.00 32.25 H new ATOM 0 HD12 ILE A 12 2.211 -16.056 -4.470 1.00 32.25 H new ATOM 0 HD13 ILE A 12 2.805 -17.705 -4.165 1.00 32.25 H new ATOM 190 N GLY A 13 7.549 -17.425 -6.755 1.00 72.21 N ATOM 191 CA GLY A 13 8.718 -18.149 -6.293 1.00 64.52 C ATOM 192 C GLY A 13 9.818 -17.226 -5.809 1.00 5.20 C ATOM 193 O GLY A 13 10.544 -17.552 -4.870 1.00 35.42 O ATOM 0 H GLY A 13 7.231 -17.677 -7.691 1.00 72.21 H new ATOM 0 HA2 GLY A 13 8.429 -18.820 -5.484 1.00 64.52 H new ATOM 0 HA3 GLY A 13 9.100 -18.771 -7.103 1.00 64.52 H new ATOM 197 N MET A 14 9.944 -16.070 -6.452 1.00 43.24 N ATOM 198 CA MET A 14 10.965 -15.096 -6.082 1.00 32.34 C ATOM 199 C MET A 14 10.526 -14.285 -4.867 1.00 1.22 C ATOM 200 O MET A 14 11.356 -13.726 -4.150 1.00 0.41 O ATOM 201 CB MET A 14 11.258 -14.161 -7.256 1.00 1.52 C ATOM 202 CG MET A 14 12.246 -14.735 -8.259 1.00 15.13 C ATOM 203 SD MET A 14 13.962 -14.451 -7.784 1.00 72.03 S ATOM 204 CE MET A 14 14.789 -15.733 -8.723 1.00 31.14 C ATOM 0 H MET A 14 9.352 -15.784 -7.232 1.00 43.24 H new ATOM 0 HA MET A 14 11.874 -15.639 -5.825 1.00 32.34 H new ATOM 0 HB2 MET A 14 10.324 -13.932 -7.769 1.00 1.52 H new ATOM 0 HB3 MET A 14 11.650 -13.219 -6.871 1.00 1.52 H new ATOM 0 HG2 MET A 14 12.074 -15.807 -8.360 1.00 15.13 H new ATOM 0 HG3 MET A 14 12.065 -14.289 -9.237 1.00 15.13 H new ATOM 0 HE1 MET A 14 15.862 -15.687 -8.535 1.00 31.14 H new ATOM 0 HE2 MET A 14 14.409 -16.709 -8.420 1.00 31.14 H new ATOM 0 HE3 MET A 14 14.601 -15.584 -9.786 1.00 31.14 H new ATOM 214 N TRP A 15 9.219 -14.225 -4.642 1.00 54.42 N ATOM 215 CA TRP A 15 8.671 -13.481 -3.514 1.00 15.42 C ATOM 216 C TRP A 15 9.377 -13.860 -2.217 1.00 43.40 C ATOM 217 O TRP A 15 10.016 -13.022 -1.579 1.00 52.14 O ATOM 218 CB TRP A 15 7.169 -13.741 -3.386 1.00 32.24 C ATOM 219 CG TRP A 15 6.491 -12.838 -2.400 1.00 41.24 C ATOM 220 CD1 TRP A 15 6.891 -11.587 -2.026 1.00 54.41 C ATOM 221 CD2 TRP A 15 5.296 -13.117 -1.663 1.00 1.12 C ATOM 222 NE1 TRP A 15 6.016 -11.071 -1.100 1.00 71.13 N ATOM 223 CE2 TRP A 15 5.029 -11.990 -0.861 1.00 54.11 C ATOM 224 CE3 TRP A 15 4.425 -14.208 -1.603 1.00 40.10 C ATOM 225 CZ2 TRP A 15 3.928 -11.926 -0.011 1.00 31.11 C ATOM 226 CZ3 TRP A 15 3.333 -14.143 -0.758 1.00 62.14 C ATOM 227 CH2 TRP A 15 3.092 -13.009 0.028 1.00 53.42 C ATOM 0 H TRP A 15 8.519 -14.683 -5.226 1.00 54.42 H new ATOM 0 HA TRP A 15 8.834 -12.419 -3.698 1.00 15.42 H new ATOM 0 HB2 TRP A 15 6.702 -13.616 -4.363 1.00 32.24 H new ATOM 0 HB3 TRP A 15 7.011 -14.777 -3.087 1.00 32.24 H new ATOM 0 HD1 TRP A 15 7.766 -11.078 -2.402 1.00 54.41 H new ATOM 0 HE1 TRP A 15 6.090 -10.153 -0.662 1.00 71.13 H new ATOM 0 HE3 TRP A 15 4.602 -15.086 -2.206 1.00 40.10 H new ATOM 0 HZ2 TRP A 15 3.740 -11.053 0.596 1.00 31.11 H new ATOM 0 HZ3 TRP A 15 2.654 -14.981 -0.703 1.00 62.14 H new ATOM 0 HH2 TRP A 15 2.229 -12.989 0.678 1.00 53.42 H new ATOM 238 N TYR A 16 9.259 -15.126 -1.832 1.00 45.54 N ATOM 239 CA TYR A 16 9.886 -15.614 -0.610 1.00 32.32 C ATOM 240 C TYR A 16 11.369 -15.257 -0.577 1.00 73.31 C ATOM 241 O TYR A 16 11.853 -14.656 0.381 1.00 30.44 O ATOM 242 CB TYR A 16 9.712 -17.129 -0.493 1.00 71.53 C ATOM 243 CG TYR A 16 9.382 -17.595 0.907 1.00 65.30 C ATOM 244 CD1 TYR A 16 8.226 -17.168 1.548 1.00 3.22 C ATOM 245 CD2 TYR A 16 10.228 -18.462 1.589 1.00 15.20 C ATOM 246 CE1 TYR A 16 7.921 -17.590 2.828 1.00 64.02 C ATOM 247 CE2 TYR A 16 9.930 -18.890 2.868 1.00 31.41 C ATOM 248 CZ TYR A 16 8.776 -18.452 3.483 1.00 0.33 C ATOM 249 OH TYR A 16 8.477 -18.875 4.758 1.00 72.21 O ATOM 0 H TYR A 16 8.735 -15.832 -2.349 1.00 45.54 H new ATOM 0 HA TYR A 16 9.397 -15.132 0.236 1.00 32.32 H new ATOM 0 HB2 TYR A 16 8.919 -17.448 -1.169 1.00 71.53 H new ATOM 0 HB3 TYR A 16 10.629 -17.618 -0.823 1.00 71.53 H new ATOM 0 HD1 TYR A 16 7.554 -16.494 1.037 1.00 3.22 H new ATOM 0 HD2 TYR A 16 11.133 -18.807 1.111 1.00 15.20 H new ATOM 0 HE1 TYR A 16 7.019 -17.247 3.313 1.00 64.02 H new ATOM 0 HE2 TYR A 16 10.597 -19.564 3.384 1.00 31.41 H new ATOM 0 HH TYR A 16 9.180 -19.479 5.076 1.00 72.21 H new ATOM 259 N ALA A 17 12.084 -15.632 -1.633 1.00 2.14 N ATOM 260 CA ALA A 17 13.511 -15.350 -1.727 1.00 40.35 C ATOM 261 C ALA A 17 13.793 -13.867 -1.512 1.00 11.43 C ATOM 262 O ALA A 17 14.836 -13.494 -0.975 1.00 44.21 O ATOM 263 CB ALA A 17 14.050 -15.800 -3.077 1.00 74.33 C ATOM 0 H ALA A 17 11.699 -16.131 -2.435 1.00 2.14 H new ATOM 0 HA ALA A 17 14.019 -15.908 -0.940 1.00 40.35 H new ATOM 0 HB1 ALA A 17 15.117 -15.583 -3.133 1.00 74.33 H new ATOM 0 HB2 ALA A 17 13.891 -16.872 -3.193 1.00 74.33 H new ATOM 0 HB3 ALA A 17 13.529 -15.267 -3.873 1.00 74.33 H new ATOM 269 N LYS A 18 12.857 -13.024 -1.934 1.00 15.32 N ATOM 270 CA LYS A 18 13.003 -11.581 -1.787 1.00 0.53 C ATOM 271 C LYS A 18 14.225 -11.077 -2.549 1.00 32.24 C ATOM 272 O LYS A 18 15.030 -10.312 -2.017 1.00 33.45 O ATOM 273 CB LYS A 18 13.122 -11.207 -0.307 1.00 70.43 C ATOM 274 CG LYS A 18 12.632 -9.805 0.007 1.00 3.55 C ATOM 275 CD LYS A 18 12.587 -9.553 1.505 1.00 0.43 C ATOM 276 CE LYS A 18 11.467 -10.339 2.169 1.00 21.12 C ATOM 277 NZ LYS A 18 11.014 -9.698 3.435 1.00 61.33 N ATOM 0 H LYS A 18 11.988 -13.316 -2.381 1.00 15.32 H new ATOM 0 HA LYS A 18 12.115 -11.107 -2.205 1.00 0.53 H new ATOM 0 HB2 LYS A 18 12.554 -11.923 0.287 1.00 70.43 H new ATOM 0 HB3 LYS A 18 14.164 -11.295 -0.001 1.00 70.43 H new ATOM 0 HG2 LYS A 18 13.288 -9.075 -0.466 1.00 3.55 H new ATOM 0 HG3 LYS A 18 11.638 -9.662 -0.417 1.00 3.55 H new ATOM 0 HD2 LYS A 18 13.542 -9.831 1.951 1.00 0.43 H new ATOM 0 HD3 LYS A 18 12.446 -8.488 1.692 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.625 -10.422 1.482 1.00 21.12 H new ATOM 0 HE3 LYS A 18 11.809 -11.353 2.377 1.00 21.12 H new ATOM 0 HZ1 LYS A 18 10.250 -10.264 3.857 1.00 61.33 H new ATOM 0 HZ2 LYS A 18 11.811 -9.642 4.100 1.00 61.33 H new ATOM 0 HZ3 LYS A 18 10.664 -8.740 3.233 1.00 61.33 H new ATOM 291 N LYS A 19 14.357 -11.510 -3.798 1.00 11.21 N ATOM 292 CA LYS A 19 15.479 -11.101 -4.635 1.00 33.40 C ATOM 293 C LYS A 19 15.037 -10.075 -5.673 1.00 64.04 C ATOM 294 O LYS A 19 13.844 -9.829 -5.847 1.00 2.22 O ATOM 295 CB LYS A 19 16.090 -12.318 -5.333 1.00 64.20 C ATOM 296 CG LYS A 19 17.582 -12.186 -5.590 1.00 75.22 C ATOM 297 CD LYS A 19 18.204 -13.522 -5.959 1.00 62.21 C ATOM 298 CE LYS A 19 19.636 -13.355 -6.445 1.00 11.33 C ATOM 299 NZ LYS A 19 19.723 -12.426 -7.605 1.00 52.05 N ATOM 0 H LYS A 19 13.701 -12.144 -4.253 1.00 11.21 H new ATOM 0 HA LYS A 19 16.231 -10.642 -3.994 1.00 33.40 H new ATOM 0 HB2 LYS A 19 15.912 -13.204 -4.723 1.00 64.20 H new ATOM 0 HB3 LYS A 19 15.579 -12.477 -6.283 1.00 64.20 H new ATOM 0 HG2 LYS A 19 17.752 -11.470 -6.394 1.00 75.22 H new ATOM 0 HG3 LYS A 19 18.072 -11.789 -4.701 1.00 75.22 H new ATOM 0 HD2 LYS A 19 18.187 -14.184 -5.093 1.00 62.21 H new ATOM 0 HD3 LYS A 19 17.608 -14.000 -6.737 1.00 62.21 H new ATOM 0 HE2 LYS A 19 20.254 -12.978 -5.630 1.00 11.33 H new ATOM 0 HE3 LYS A 19 20.039 -14.327 -6.727 1.00 11.33 H new ATOM 0 HZ1 LYS A 19 20.599 -12.612 -8.134 1.00 52.05 H new ATOM 0 HZ2 LYS A 19 18.904 -12.572 -8.229 1.00 52.05 H new ATOM 0 HZ3 LYS A 19 19.727 -11.444 -7.263 1.00 52.05 H new ATOM 313 N GLN A 20 16.007 -9.481 -6.361 1.00 63.34 N ATOM 314 CA GLN A 20 15.717 -8.482 -7.383 1.00 61.31 C ATOM 315 C GLN A 20 14.731 -9.026 -8.412 1.00 24.30 C ATOM 316 O GLN A 20 14.966 -10.072 -9.020 1.00 12.52 O ATOM 317 CB GLN A 20 17.007 -8.043 -8.078 1.00 22.02 C ATOM 318 CG GLN A 20 16.786 -7.024 -9.184 1.00 71.22 C ATOM 319 CD GLN A 20 16.506 -7.671 -10.526 1.00 61.52 C ATOM 320 OE1 GLN A 20 15.441 -7.476 -11.113 1.00 22.14 O ATOM 321 NE2 GLN A 20 17.463 -8.448 -11.020 1.00 45.45 N ATOM 0 H GLN A 20 17.000 -9.674 -6.229 1.00 63.34 H new ATOM 0 HA GLN A 20 15.265 -7.619 -6.894 1.00 61.31 H new ATOM 0 HB2 GLN A 20 17.684 -7.620 -7.336 1.00 22.02 H new ATOM 0 HB3 GLN A 20 17.501 -8.920 -8.497 1.00 22.02 H new ATOM 0 HG2 GLN A 20 15.951 -6.377 -8.915 1.00 71.22 H new ATOM 0 HG3 GLN A 20 17.667 -6.388 -9.268 1.00 71.22 H new ATOM 0 HE21 GLN A 20 18.330 -8.582 -10.500 1.00 45.45 H new ATOM 0 HE22 GLN A 20 17.331 -8.911 -11.919 1.00 45.45 H new TER 330 GLN A 20