USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 142 hydrogens (12 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 NoAdj-H: A 17 DAL H2 : A 17 DAL N : A 16 ASP C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 158:sc= -0.0616 (180deg=-0.428) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.102 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.807 7.476 1.232 1.00 0.00 N ATOM 2 CA ARG A 1 30.369 7.154 1.445 1.00 0.00 C ATOM 3 C ARG A 1 30.191 6.081 2.522 1.00 0.00 C ATOM 4 O ARG A 1 30.861 5.051 2.486 1.00 0.00 O ATOM 5 CB ARG A 1 29.766 6.671 0.118 1.00 0.00 C ATOM 6 CG ARG A 1 30.335 5.349 -0.375 1.00 0.00 C ATOM 7 CD ARG A 1 30.297 5.245 -1.892 1.00 0.00 C ATOM 8 NE ARG A 1 29.017 4.724 -2.378 1.00 0.00 N ATOM 9 CZ ARG A 1 28.004 5.488 -2.803 1.00 0.00 C ATOM 10 NH1 ARG A 1 28.107 6.816 -2.810 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 26.879 4.918 -3.227 1.00 0.00 N ATOM 0 H1 ARG A 1 31.933 7.897 0.289 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.123 8.151 1.957 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.372 6.605 1.300 1.00 0.00 H new ATOM 0 HA ARG A 1 29.855 8.053 1.786 1.00 0.00 H new ATOM 0 HB2 ARG A 1 28.687 6.569 0.237 1.00 0.00 H new ATOM 0 HB3 ARG A 1 29.932 7.433 -0.644 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.364 5.245 -0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 1 29.768 4.525 0.060 1.00 0.00 H new ATOM 0 HD2 ARG A 1 30.476 6.228 -2.327 1.00 0.00 H new ATOM 0 HD3 ARG A 1 31.104 4.595 -2.230 1.00 0.00 H new ATOM 0 HE ARG A 1 28.890 3.712 -2.393 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.966 7.263 -2.489 1.00 0.00 H new ATOM 0 HH12 ARG A 1 27.327 7.386 -3.137 1.00 0.00 H new ATOM 0 HH21 ARG A 1 26.791 3.902 -3.227 1.00 0.00 H new ATOM 0 HH22 ARG A 1 26.105 5.497 -3.552 1.00 0.00 H new ATOM 27 N PRO A 2 29.277 6.297 3.494 1.00 0.00 N ATOM 28 CA PRO A 2 29.021 5.323 4.563 1.00 0.00 C ATOM 29 C PRO A 2 28.413 4.027 4.021 1.00 0.00 C ATOM 30 O PRO A 2 27.929 3.991 2.888 1.00 0.00 O ATOM 31 CB PRO A 2 28.019 6.028 5.488 1.00 0.00 C ATOM 32 CG PRO A 2 28.007 7.460 5.067 1.00 0.00 C ATOM 33 CD PRO A 2 28.424 7.490 3.623 1.00 0.00 C ATOM 0 HA PRO A 2 29.943 5.033 5.068 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.027 5.586 5.397 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.317 5.931 6.532 1.00 0.00 H new ATOM 0 HG2 PRO A 2 27.014 7.892 5.192 1.00 0.00 H new ATOM 0 HG3 PRO A 2 28.690 8.049 5.679 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.564 7.444 2.955 1.00 0.00 H new ATOM 0 HD3 PRO A 2 28.969 8.402 3.380 1.00 0.00 H new ATOM 41 N PRO A 3 28.423 2.945 4.827 1.00 0.00 N ATOM 42 CA PRO A 3 27.865 1.646 4.426 1.00 0.00 C ATOM 43 C PRO A 3 26.417 1.760 3.946 1.00 0.00 C ATOM 44 O PRO A 3 25.519 2.067 4.732 1.00 0.00 O ATOM 45 CB PRO A 3 27.935 0.798 5.703 1.00 0.00 C ATOM 46 CG PRO A 3 28.228 1.756 6.811 1.00 0.00 C ATOM 47 CD PRO A 3 28.974 2.900 6.188 1.00 0.00 C ATOM 0 HA PRO A 3 28.416 1.217 3.589 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.995 0.274 5.877 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.713 0.039 5.626 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.307 2.101 7.281 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.824 1.280 7.590 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.804 3.834 6.724 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.050 2.726 6.183 1.00 0.00 H new ATOM 55 N PRO A 4 26.170 1.519 2.643 1.00 0.00 N ATOM 56 CA PRO A 4 24.829 1.602 2.064 1.00 0.00 C ATOM 57 C PRO A 4 24.016 0.326 2.276 1.00 0.00 C ATOM 58 O PRO A 4 24.532 -0.783 2.130 1.00 0.00 O ATOM 59 CB PRO A 4 25.112 1.819 0.583 1.00 0.00 C ATOM 60 CG PRO A 4 26.402 1.112 0.337 1.00 0.00 C ATOM 61 CD PRO A 4 27.209 1.225 1.609 1.00 0.00 C ATOM 0 HA PRO A 4 24.230 2.389 2.523 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.313 1.412 -0.037 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.190 2.880 0.346 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.228 0.067 0.081 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.936 1.561 -0.501 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.747 0.303 1.829 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.952 2.020 1.546 1.00 0.00 H new ATOM 69 N SER A 5 22.740 0.499 2.622 1.00 0.00 N ATOM 70 CA SER A 5 21.821 -0.628 2.812 1.00 0.00 C ATOM 71 C SER A 5 21.760 -1.520 1.569 1.00 0.00 C ATOM 72 O SER A 5 21.864 -2.744 1.672 1.00 0.00 O ATOM 73 CB SER A 5 20.416 -0.119 3.153 1.00 0.00 C ATOM 74 OG SER A 5 20.394 0.517 4.422 1.00 0.00 O ATOM 0 H SER A 5 22.316 1.413 2.778 1.00 0.00 H new ATOM 0 HA SER A 5 22.201 -1.225 3.641 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.084 0.581 2.387 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.714 -0.952 3.149 1.00 0.00 H new ATOM 0 HG SER A 5 19.487 0.834 4.614 1.00 0.00 H new ATOM 80 N ASP A 6 21.588 -0.901 0.397 1.00 0.00 N ATOM 81 CA ASP A 6 21.463 -1.640 -0.860 1.00 0.00 C ATOM 82 C ASP A 6 22.551 -2.707 -0.984 1.00 0.00 C ATOM 83 O ASP A 6 23.727 -2.439 -0.728 1.00 0.00 O ATOM 84 CB ASP A 6 21.533 -0.682 -2.051 1.00 0.00 C ATOM 85 CG ASP A 6 21.271 -1.381 -3.372 1.00 0.00 C ATOM 86 OD1 ASP A 6 21.075 -2.616 -3.361 1.00 0.00 O ATOM 87 OD2 ASP A 6 21.262 -0.695 -4.416 1.00 0.00 O1- ATOM 0 H ASP A 6 21.532 0.112 0.294 1.00 0.00 H new ATOM 0 HA ASP A 6 20.494 -2.138 -0.859 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.804 0.117 -1.915 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.517 -0.214 -2.080 1.00 0.00 H new HETATM 92 N AIB A 7 22.142 -3.918 -1.372 1.00 0.00 N HETATM 93 CA AIB A 7 23.076 -5.029 -1.493 1.00 0.00 C HETATM 94 C AIB A 7 24.191 -4.778 -2.495 1.00 0.00 C HETATM 95 O AIB A 7 25.344 -5.129 -2.238 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.839 -5.363 -0.146 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.154 -6.181 -1.934 1.00 0.00 C HETATM 0 H AIB A 7 21.176 -4.148 -1.605 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.517 -6.200 -0.310 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.409 -4.491 0.175 1.00 0.00 H new HETATM 0 HB13 AIB A 7 23.116 -5.628 0.626 1.00 0.00 H new HETATM 0 HB21 AIB A 7 22.743 -7.089 -2.062 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.391 -6.347 -1.174 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.675 -5.923 -2.879 1.00 0.00 H new ATOM 105 N ALA A 8 23.850 -4.176 -3.638 1.00 0.00 N ATOM 106 CA ALA A 8 24.835 -3.889 -4.683 1.00 0.00 C ATOM 107 C ALA A 8 25.948 -2.984 -4.161 1.00 0.00 C ATOM 108 O ALA A 8 27.127 -3.348 -4.202 1.00 0.00 O ATOM 109 CB ALA A 8 24.159 -3.256 -5.894 1.00 0.00 C ATOM 0 H ALA A 8 22.900 -3.879 -3.862 1.00 0.00 H new ATOM 0 HA ALA A 8 25.285 -4.834 -4.987 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.906 -3.049 -6.661 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.410 -3.941 -6.292 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.677 -2.325 -5.596 1.00 0.00 H new ATOM 115 N ALA A 9 25.567 -1.808 -3.661 1.00 0.00 N ATOM 116 CA ALA A 9 26.537 -0.782 -3.287 1.00 0.00 C ATOM 117 C ALA A 9 27.375 -1.221 -2.086 1.00 0.00 C ATOM 118 O ALA A 9 28.535 -0.828 -1.963 1.00 0.00 O ATOM 119 CB ALA A 9 25.837 0.535 -2.994 1.00 0.00 C ATOM 0 H ALA A 9 24.594 -1.544 -3.506 1.00 0.00 H new ATOM 0 HA ALA A 9 27.211 -0.638 -4.131 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.577 1.286 -2.717 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.298 0.866 -3.882 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.134 0.398 -2.173 1.00 0.00 H new ATOM 125 N TYR A 10 26.785 -2.035 -1.203 1.00 0.00 N ATOM 126 CA TYR A 10 27.485 -2.510 -0.011 1.00 0.00 C ATOM 127 C TYR A 10 28.729 -3.321 -0.393 1.00 0.00 C ATOM 128 O TYR A 10 29.739 -3.286 0.313 1.00 0.00 O ATOM 129 CB TYR A 10 26.556 -3.353 0.869 1.00 0.00 C ATOM 130 CG TYR A 10 27.214 -3.848 2.138 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.419 -2.995 3.217 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.637 -5.165 2.257 1.00 0.00 C ATOM 133 CE1 TYR A 10 28.024 -3.442 4.376 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.242 -5.620 3.413 1.00 0.00 C ATOM 135 CZ TYR A 10 28.435 -4.755 4.468 1.00 0.00 C ATOM 136 OH TYR A 10 29.039 -5.204 5.620 1.00 0.00 O ATOM 0 H TYR A 10 25.828 -2.376 -1.294 1.00 0.00 H new ATOM 0 HA TYR A 10 27.802 -1.636 0.557 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.679 -2.760 1.131 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.202 -4.209 0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 10 27.100 -1.966 3.148 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.491 -5.846 1.432 1.00 0.00 H new ATOM 0 HE1 TYR A 10 28.174 -2.767 5.205 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.562 -6.649 3.489 1.00 0.00 H new ATOM 0 HH TYR A 10 29.266 -6.152 5.522 1.00 0.00 H new ATOM 146 N ALA A 11 28.652 -4.038 -1.518 1.00 0.00 N ATOM 147 CA ALA A 11 29.756 -4.877 -1.976 1.00 0.00 C ATOM 148 C ALA A 11 30.930 -4.019 -2.445 1.00 0.00 C ATOM 149 O ALA A 11 32.055 -4.186 -1.972 1.00 0.00 O ATOM 150 CB ALA A 11 29.294 -5.804 -3.092 1.00 0.00 C ATOM 0 H ALA A 11 27.834 -4.052 -2.127 1.00 0.00 H new ATOM 0 HA ALA A 11 30.092 -5.486 -1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.130 -6.422 -3.421 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.492 -6.444 -2.725 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.929 -5.211 -3.930 1.00 0.00 H new ATOM 156 N GLN A 12 30.655 -3.087 -3.364 1.00 0.00 N ATOM 157 CA GLN A 12 31.688 -2.186 -3.881 1.00 0.00 C ATOM 158 C GLN A 12 32.294 -1.368 -2.740 1.00 0.00 C ATOM 159 O GLN A 12 33.499 -1.113 -2.720 1.00 0.00 O ATOM 160 CB GLN A 12 31.105 -1.252 -4.946 1.00 0.00 C ATOM 161 CG GLN A 12 32.141 -0.721 -5.927 1.00 0.00 C ATOM 162 CD GLN A 12 32.669 0.648 -5.535 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.003 1.663 -5.737 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.873 0.684 -4.970 1.00 0.00 N ATOM 0 H GLN A 12 29.728 -2.938 -3.763 1.00 0.00 H new ATOM 0 HA GLN A 12 32.472 -2.788 -4.340 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.332 -1.785 -5.500 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.620 -0.410 -4.452 1.00 0.00 H new ATOM 0 HG2 GLN A 12 32.972 -1.423 -5.987 1.00 0.00 H new ATOM 0 HG3 GLN A 12 31.699 -0.665 -6.922 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.392 -0.181 -4.820 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.277 1.577 -4.686 1.00 0.00 H new ATOM 173 N TRP A 13 31.446 -0.980 -1.784 1.00 0.00 N ATOM 174 CA TRP A 13 31.881 -0.213 -0.618 1.00 0.00 C ATOM 175 C TRP A 13 33.002 -0.954 0.112 1.00 0.00 C ATOM 176 O TRP A 13 34.035 -0.367 0.433 1.00 0.00 O ATOM 177 CB TRP A 13 30.690 0.017 0.318 1.00 0.00 C ATOM 178 CG TRP A 13 31.017 0.794 1.558 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.199 2.141 1.663 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.186 0.260 2.874 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.474 2.478 2.968 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.471 1.339 3.730 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.123 -1.027 3.409 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.693 1.168 5.094 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.343 -1.197 4.762 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.626 -0.104 5.592 1.00 0.00 C ATOM 0 H TRP A 13 30.447 -1.187 -1.797 1.00 0.00 H new ATOM 0 HA TRP A 13 32.265 0.753 -0.945 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.909 0.544 -0.231 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.279 -0.950 0.608 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.136 2.840 0.842 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.651 3.422 3.312 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.906 -1.875 2.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.910 2.009 5.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.296 -2.189 5.187 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.795 -0.269 6.646 1.00 0.00 H new ATOM 197 N LEU A 14 32.794 -2.254 0.346 1.00 0.00 N ATOM 198 CA LEU A 14 33.794 -3.092 1.013 1.00 0.00 C ATOM 199 C LEU A 14 35.081 -3.148 0.191 1.00 0.00 C ATOM 200 O LEU A 14 36.182 -3.065 0.736 1.00 0.00 O ATOM 201 CB LEU A 14 33.260 -4.515 1.210 1.00 0.00 C ATOM 202 CG LEU A 14 32.114 -4.668 2.213 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.535 -6.072 2.133 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.592 -4.370 3.627 1.00 0.00 C ATOM 0 H LEU A 14 31.941 -2.748 0.083 1.00 0.00 H new ATOM 0 HA LEU A 14 34.006 -2.649 1.986 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.924 -4.893 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.085 -5.150 1.531 1.00 0.00 H new ATOM 0 HG LEU A 14 31.334 -3.950 1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.720 -6.171 2.850 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.157 -6.253 1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.313 -6.800 2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.762 -4.485 4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.389 -5.063 3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.968 -3.348 3.676 1.00 0.00 H new ATOM 216 N ALA A 15 34.923 -3.293 -1.129 1.00 0.00 N ATOM 217 CA ALA A 15 36.058 -3.367 -2.051 1.00 0.00 C ATOM 218 C ALA A 15 36.931 -2.110 -1.985 1.00 0.00 C ATOM 219 O ALA A 15 38.144 -2.181 -2.193 1.00 0.00 O ATOM 220 CB ALA A 15 35.562 -3.592 -3.475 1.00 0.00 C ATOM 0 H ALA A 15 34.013 -3.362 -1.584 1.00 0.00 H new ATOM 0 HA ALA A 15 36.677 -4.211 -1.746 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.414 -3.646 -4.153 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.002 -4.526 -3.522 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.915 -2.766 -3.770 1.00 0.00 H new ATOM 226 N ASP A 16 36.311 -0.964 -1.695 1.00 0.00 N ATOM 227 CA ASP A 16 37.036 0.303 -1.603 1.00 0.00 C ATOM 228 C ASP A 16 37.576 0.556 -0.187 1.00 0.00 C ATOM 229 O ASP A 16 37.935 1.687 0.150 1.00 0.00 O ATOM 230 CB ASP A 16 36.123 1.457 -2.031 1.00 0.00 C ATOM 231 CG ASP A 16 36.828 2.448 -2.937 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.562 3.314 -2.416 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.646 2.358 -4.170 1.00 0.00 O1- ATOM 0 H ASP A 16 35.309 -0.888 -1.520 1.00 0.00 H new ATOM 0 HA ASP A 16 37.893 0.243 -2.274 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.251 1.055 -2.547 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.758 1.976 -1.144 1.00 0.00 H new HETATM 238 N DAL A 17 37.636 -0.493 0.640 1.00 0.00 N HETATM 239 CA DAL A 17 38.136 -0.370 2.010 1.00 0.00 C HETATM 240 CB DAL A 17 38.726 -1.694 2.477 1.00 0.00 C HETATM 241 C DAL A 17 37.044 0.092 2.979 1.00 0.00 C HETATM 242 O DAL A 17 37.345 0.504 4.101 1.00 0.00 O HETATM 0 HB3 DAL A 17 37.957 -2.466 2.447 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.550 -1.977 1.822 1.00 0.00 H new HETATM 0 HB1 DAL A 17 39.094 -1.588 3.497 1.00 0.00 H new HETATM 0 HA DAL A 17 38.916 0.392 2.006 1.00 0.00 H new HETATM 0 H DAL A 17 37.715 -1.382 0.146 1.00 0.00 H new ATOM 248 N GLY A 18 35.780 0.018 2.545 1.00 0.00 N ATOM 249 CA GLY A 18 34.669 0.429 3.387 1.00 0.00 C ATOM 250 C GLY A 18 34.769 1.879 3.826 1.00 0.00 C ATOM 251 O GLY A 18 34.538 2.790 3.029 1.00 0.00 O ATOM 0 H GLY A 18 35.510 -0.321 1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.735 0.282 2.845 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.631 -0.211 4.268 1.00 0.00 H new ATOM 255 N TRP A 19 35.119 2.090 5.096 1.00 0.00 N ATOM 256 CA TRP A 19 35.256 3.439 5.646 1.00 0.00 C ATOM 257 C TRP A 19 36.416 4.191 4.990 1.00 0.00 C ATOM 258 O TRP A 19 36.377 5.417 4.872 1.00 0.00 O ATOM 259 CB TRP A 19 35.457 3.373 7.161 1.00 0.00 C ATOM 260 CG TRP A 19 34.206 3.013 7.901 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.975 1.879 8.623 1.00 0.00 C ATOM 262 CD2 TRP A 19 33.007 3.793 7.981 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.706 1.906 9.151 1.00 0.00 N ATOM 264 CE2 TRP A 19 32.092 3.072 8.771 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.621 5.032 7.463 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.814 3.551 9.053 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.353 5.506 7.743 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.463 4.767 8.532 1.00 0.00 C ATOM 0 H TRP A 19 35.313 1.343 5.763 1.00 0.00 H new ATOM 0 HA TRP A 19 34.338 3.986 5.432 1.00 0.00 H new ATOM 0 HB2 TRP A 19 36.231 2.640 7.388 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.818 4.338 7.517 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.685 1.077 8.760 1.00 0.00 H new ATOM 0 HE1 TRP A 19 32.289 1.178 9.731 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.301 5.609 6.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 30.125 2.983 9.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.044 6.462 7.347 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.479 5.165 8.734 1.00 0.00 H new ATOM 279 N ALA A 20 37.438 3.451 4.552 1.00 0.00 N ATOM 280 CA ALA A 20 38.596 4.051 3.896 1.00 0.00 C ATOM 281 C ALA A 20 38.397 4.111 2.377 1.00 0.00 C ATOM 282 O ALA A 20 39.318 3.824 1.607 1.00 0.00 O ATOM 283 CB ALA A 20 39.857 3.268 4.243 1.00 0.00 C ATOM 0 H ALA A 20 37.484 2.436 4.641 1.00 0.00 H new ATOM 0 HA ALA A 20 38.707 5.073 4.258 1.00 0.00 H new ATOM 0 HB1 ALA A 20 40.715 3.723 3.749 1.00 0.00 H new ATOM 0 HB2 ALA A 20 40.009 3.283 5.322 1.00 0.00 H new ATOM 0 HB3 ALA A 20 39.749 2.237 3.906 1.00 0.00 H new ATOM 289 N SER A 21 37.187 4.486 1.951 1.00 0.00 N ATOM 290 CA SER A 21 36.863 4.586 0.529 1.00 0.00 C ATOM 291 C SER A 21 36.986 6.027 0.041 1.00 0.00 C ATOM 292 O SER A 21 36.377 6.922 0.667 1.00 0.00 O ATOM 293 CB SER A 21 35.448 4.055 0.267 1.00 0.00 C ATOM 294 OG SER A 21 35.046 4.299 -1.070 1.00 0.00 O ATOM 295 OXT SER A 21 37.692 6.249 -0.966 1.00 0.00 O1- ATOM 0 H SER A 21 36.416 4.725 2.574 1.00 0.00 H new ATOM 0 HA SER A 21 37.577 3.977 -0.026 1.00 0.00 H new ATOM 0 HB2 SER A 21 35.416 2.984 0.469 1.00 0.00 H new ATOM 0 HB3 SER A 21 34.746 4.530 0.953 1.00 0.00 H new ATOM 0 HG SER A 21 34.141 3.949 -1.209 1.00 0.00 H new TER 301 SER A 21