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+ 169:sc= 0 (180deg=-0.159) 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= -0.131 X(o=-0.13,f=-0.13) USER MOD Single : A 21 SER OG : rot -170:sc= -0.0606 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.536 7.557 2.323 1.00 0.00 N ATOM 2 CA ARG A 1 30.109 7.143 2.423 1.00 0.00 C ATOM 3 C ARG A 1 29.954 5.873 3.262 1.00 0.00 C ATOM 4 O ARG A 1 30.529 4.836 2.935 1.00 0.00 O ATOM 5 CB ARG A 1 29.553 6.909 1.011 1.00 0.00 C ATOM 6 CG ARG A 1 30.429 6.024 0.133 1.00 0.00 C ATOM 7 CD ARG A 1 29.595 5.191 -0.829 1.00 0.00 C ATOM 8 NE ARG A 1 30.176 5.156 -2.172 1.00 0.00 N ATOM 9 CZ ARG A 1 30.046 6.135 -3.072 1.00 0.00 C ATOM 10 NH1 ARG A 1 29.355 7.235 -2.782 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 30.610 6.013 -4.270 1.00 0.00 N ATOM 0 H1 ARG A 1 31.632 8.302 1.604 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.857 7.920 3.243 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.117 6.738 2.052 1.00 0.00 H new ATOM 0 HA ARG A 1 29.551 7.938 2.918 1.00 0.00 H new ATOM 0 HB2 ARG A 1 28.565 6.456 1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 1 29.422 7.873 0.520 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.125 6.645 -0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 1 31.027 5.365 0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 1 29.507 4.174 -0.446 1.00 0.00 H new ATOM 0 HD3 ARG A 1 28.586 5.600 -0.881 1.00 0.00 H new ATOM 0 HE ARG A 1 30.715 4.332 -2.438 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.919 7.336 -1.866 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.262 7.977 -3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 1 31.141 5.173 -4.501 1.00 0.00 H new ATOM 0 HH22 ARG A 1 30.512 6.759 -4.958 1.00 0.00 H new ATOM 27 N PRO A 2 29.171 5.935 4.361 1.00 0.00 N ATOM 28 CA PRO A 2 28.949 4.777 5.239 1.00 0.00 C ATOM 29 C PRO A 2 28.275 3.613 4.508 1.00 0.00 C ATOM 30 O PRO A 2 27.639 3.809 3.470 1.00 0.00 O ATOM 31 CB PRO A 2 28.025 5.313 6.341 1.00 0.00 C ATOM 32 CG PRO A 2 28.123 6.800 6.260 1.00 0.00 C ATOM 33 CD PRO A 2 28.450 7.130 4.830 1.00 0.00 C ATOM 0 HA PRO A 2 29.891 4.379 5.616 1.00 0.00 H new ATOM 0 HB2 PRO A 2 26.999 4.979 6.189 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.335 4.953 7.322 1.00 0.00 H new ATOM 0 HG2 PRO A 2 27.185 7.267 6.561 1.00 0.00 H new ATOM 0 HG3 PRO A 2 28.896 7.175 6.931 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.549 7.312 4.243 1.00 0.00 H new ATOM 0 HD3 PRO A 2 29.066 8.026 4.755 1.00 0.00 H new ATOM 41 N PRO A 3 28.412 2.383 5.046 1.00 0.00 N ATOM 42 CA PRO A 3 27.820 1.180 4.449 1.00 0.00 C ATOM 43 C PRO A 3 26.365 1.387 4.022 1.00 0.00 C ATOM 44 O PRO A 3 25.497 1.646 4.859 1.00 0.00 O ATOM 45 CB PRO A 3 27.891 0.145 5.570 1.00 0.00 C ATOM 46 CG PRO A 3 28.982 0.598 6.481 1.00 0.00 C ATOM 47 CD PRO A 3 29.163 2.079 6.276 1.00 0.00 C ATOM 0 HA PRO A 3 28.348 0.888 3.541 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.941 0.080 6.101 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.102 -0.847 5.172 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.727 0.384 7.519 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.908 0.066 6.263 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.779 2.646 7.124 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.217 2.338 6.170 1.00 0.00 H new ATOM 55 N PRO A 4 26.079 1.280 2.709 1.00 0.00 N ATOM 56 CA PRO A 4 24.725 1.460 2.177 1.00 0.00 C ATOM 57 C PRO A 4 23.855 0.214 2.347 1.00 0.00 C ATOM 58 O PRO A 4 24.352 -0.914 2.308 1.00 0.00 O ATOM 59 CB PRO A 4 24.973 1.744 0.699 1.00 0.00 C ATOM 60 CG PRO A 4 26.241 1.025 0.384 1.00 0.00 C ATOM 61 CD PRO A 4 27.083 1.066 1.634 1.00 0.00 C ATOM 0 HA PRO A 4 24.182 2.249 2.697 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.149 1.383 0.083 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.067 2.814 0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.039 -0.004 0.087 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.760 1.501 -0.448 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.636 0.138 1.778 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.816 1.872 1.600 1.00 0.00 H new ATOM 69 N SER A 5 22.553 0.430 2.536 1.00 0.00 N ATOM 70 CA SER A 5 21.596 -0.669 2.685 1.00 0.00 C ATOM 71 C SER A 5 21.547 -1.549 1.434 1.00 0.00 C ATOM 72 O SER A 5 21.808 -2.752 1.502 1.00 0.00 O ATOM 73 CB SER A 5 20.198 -0.120 2.989 1.00 0.00 C ATOM 74 OG SER A 5 20.158 0.508 4.262 1.00 0.00 O ATOM 0 H SER A 5 22.135 1.359 2.590 1.00 0.00 H new ATOM 0 HA SER A 5 21.932 -1.286 3.518 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.910 0.595 2.219 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.471 -0.932 2.958 1.00 0.00 H new ATOM 0 HG SER A 5 19.255 0.851 4.430 1.00 0.00 H new ATOM 80 N ASP A 6 21.206 -0.942 0.292 1.00 0.00 N ATOM 81 CA ASP A 6 21.142 -1.662 -0.980 1.00 0.00 C ATOM 82 C ASP A 6 22.301 -2.649 -1.120 1.00 0.00 C ATOM 83 O ASP A 6 23.446 -2.324 -0.800 1.00 0.00 O ATOM 84 CB ASP A 6 21.147 -0.676 -2.151 1.00 0.00 C ATOM 85 CG ASP A 6 20.981 -1.368 -3.489 1.00 0.00 C ATOM 86 OD1 ASP A 6 20.866 -2.612 -3.506 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.966 -0.667 -4.524 1.00 0.00 O1- ATOM 0 H ASP A 6 20.970 0.048 0.225 1.00 0.00 H new ATOM 0 HA ASP A 6 20.211 -2.229 -0.995 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.343 0.047 -2.017 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.083 -0.117 -2.148 1.00 0.00 H new HETATM 92 N AIB A 7 21.986 -3.855 -1.598 1.00 0.00 N HETATM 93 CA AIB A 7 22.994 -4.895 -1.754 1.00 0.00 C HETATM 94 C AIB A 7 24.072 -4.542 -2.767 1.00 0.00 C HETATM 95 O AIB A 7 25.246 -4.845 -2.550 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.705 -5.189 -0.382 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.230 -6.131 -2.264 1.00 0.00 C HETATM 0 H AIB A 7 21.046 -4.130 -1.881 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.454 -5.969 -0.520 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.188 -4.281 -0.021 1.00 0.00 H new HETATM 0 HB13 AIB A 7 22.966 -5.521 0.347 1.00 0.00 H new HETATM 0 HB21 AIB A 7 22.927 -6.957 -2.405 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.472 -6.417 -1.535 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.750 -5.896 -3.214 1.00 0.00 H new ATOM 105 N ALA A 8 23.674 -3.907 -3.873 1.00 0.00 N ATOM 106 CA ALA A 8 24.615 -3.546 -4.936 1.00 0.00 C ATOM 107 C ALA A 8 25.740 -2.661 -4.403 1.00 0.00 C ATOM 108 O ALA A 8 26.920 -2.990 -4.544 1.00 0.00 O ATOM 109 CB ALA A 8 23.886 -2.852 -6.079 1.00 0.00 C ATOM 0 H ALA A 8 22.709 -3.633 -4.055 1.00 0.00 H new ATOM 0 HA ALA A 8 25.063 -4.465 -5.314 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.600 -2.591 -6.860 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.129 -3.522 -6.488 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.406 -1.946 -5.708 1.00 0.00 H new ATOM 115 N ALA A 9 25.366 -1.541 -3.780 1.00 0.00 N ATOM 116 CA ALA A 9 26.338 -0.538 -3.354 1.00 0.00 C ATOM 117 C ALA A 9 27.208 -1.056 -2.207 1.00 0.00 C ATOM 118 O ALA A 9 28.360 -0.648 -2.067 1.00 0.00 O ATOM 119 CB ALA A 9 25.634 0.747 -2.950 1.00 0.00 C ATOM 0 H ALA A 9 24.397 -1.308 -3.561 1.00 0.00 H new ATOM 0 HA ALA A 9 26.993 -0.328 -4.200 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.373 1.483 -2.635 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.072 1.137 -3.799 1.00 0.00 H new ATOM 0 HB3 ALA A 9 24.951 0.544 -2.125 1.00 0.00 H new ATOM 125 N TYR A 10 26.652 -1.960 -1.394 1.00 0.00 N ATOM 126 CA TYR A 10 27.373 -2.522 -0.250 1.00 0.00 C ATOM 127 C TYR A 10 28.624 -3.281 -0.709 1.00 0.00 C ATOM 128 O TYR A 10 29.637 -3.299 -0.008 1.00 0.00 O ATOM 129 CB TYR A 10 26.449 -3.450 0.554 1.00 0.00 C ATOM 130 CG TYR A 10 27.097 -4.064 1.777 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.290 -3.316 2.931 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.521 -5.388 1.776 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.884 -3.868 4.049 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.117 -5.946 2.891 1.00 0.00 C ATOM 135 CZ TYR A 10 28.296 -5.183 4.023 1.00 0.00 C ATOM 136 OH TYR A 10 28.889 -5.737 5.137 1.00 0.00 O ATOM 0 H TYR A 10 25.704 -2.318 -1.508 1.00 0.00 H new ATOM 0 HA TYR A 10 27.692 -1.700 0.391 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.570 -2.887 0.867 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.099 -4.250 -0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.970 -2.285 2.955 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.382 -5.990 0.890 1.00 0.00 H new ATOM 0 HE1 TYR A 10 28.025 -3.272 4.939 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.441 -6.976 2.874 1.00 0.00 H new ATOM 0 HH TYR A 10 29.119 -6.672 4.954 1.00 0.00 H new ATOM 146 N ALA A 11 28.548 -3.896 -1.894 1.00 0.00 N ATOM 147 CA ALA A 11 29.663 -4.668 -2.440 1.00 0.00 C ATOM 148 C ALA A 11 30.798 -3.745 -2.878 1.00 0.00 C ATOM 149 O ALA A 11 31.946 -3.932 -2.473 1.00 0.00 O ATOM 150 CB ALA A 11 29.193 -5.527 -3.606 1.00 0.00 C ATOM 0 H ALA A 11 27.723 -3.872 -2.493 1.00 0.00 H new ATOM 0 HA ALA A 11 30.042 -5.324 -1.656 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.035 -6.096 -4.002 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.420 -6.214 -3.263 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.788 -4.887 -4.389 1.00 0.00 H new ATOM 156 N GLN A 12 30.465 -2.740 -3.695 1.00 0.00 N ATOM 157 CA GLN A 12 31.457 -1.775 -4.171 1.00 0.00 C ATOM 158 C GLN A 12 32.078 -1.025 -2.993 1.00 0.00 C ATOM 159 O GLN A 12 33.264 -0.695 -3.012 1.00 0.00 O ATOM 160 CB GLN A 12 30.820 -0.785 -5.150 1.00 0.00 C ATOM 161 CG GLN A 12 31.796 -0.225 -6.174 1.00 0.00 C ATOM 162 CD GLN A 12 32.265 -1.272 -7.169 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.468 -1.827 -7.926 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.566 -1.549 -7.173 1.00 0.00 N ATOM 0 H GLN A 12 29.519 -2.575 -4.039 1.00 0.00 H new ATOM 0 HA GLN A 12 32.243 -2.321 -4.693 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.002 -1.280 -5.673 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.385 0.040 -4.587 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.321 0.595 -6.712 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.660 0.192 -5.657 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.192 -1.066 -6.529 1.00 0.00 H new ATOM 0 HE22 GLN A 12 33.937 -2.244 -7.820 1.00 0.00 H new ATOM 173 N TRP A 13 31.265 -0.777 -1.959 1.00 0.00 N ATOM 174 CA TRP A 13 31.727 -0.090 -0.755 1.00 0.00 C ATOM 175 C TRP A 13 32.907 -0.847 -0.142 1.00 0.00 C ATOM 176 O TRP A 13 33.912 -0.243 0.232 1.00 0.00 O ATOM 177 CB TRP A 13 30.575 0.032 0.251 1.00 0.00 C ATOM 178 CG TRP A 13 30.952 0.706 1.536 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.053 2.047 1.766 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.271 0.062 2.771 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.418 2.274 3.070 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.557 1.070 3.709 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.341 -1.272 3.173 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.909 0.785 5.025 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.691 -1.558 4.480 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.971 -0.533 5.392 1.00 0.00 C ATOM 0 H TRP A 13 30.281 -1.044 -1.936 1.00 0.00 H new ATOM 0 HA TRP A 13 32.062 0.913 -1.018 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.760 0.588 -0.212 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.195 -0.965 0.474 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.872 2.817 1.030 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.562 3.190 3.494 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.126 -2.068 2.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 32.125 1.574 5.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.749 -2.587 4.802 1.00 0.00 H new ATOM 0 HH2 TRP A 13 32.242 -0.787 6.406 1.00 0.00 H new ATOM 197 N LEU A 14 32.783 -2.178 -0.070 1.00 0.00 N ATOM 198 CA LEU A 14 33.846 -3.028 0.467 1.00 0.00 C ATOM 199 C LEU A 14 35.089 -2.959 -0.421 1.00 0.00 C ATOM 200 O LEU A 14 36.214 -2.882 0.073 1.00 0.00 O ATOM 201 CB LEU A 14 33.378 -4.486 0.554 1.00 0.00 C ATOM 202 CG LEU A 14 32.282 -4.780 1.579 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.751 -6.192 1.383 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.811 -4.604 2.995 1.00 0.00 C ATOM 0 H LEU A 14 31.955 -2.688 -0.378 1.00 0.00 H new ATOM 0 HA LEU A 14 34.091 -2.664 1.465 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.019 -4.790 -0.429 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.241 -5.110 0.786 1.00 0.00 H new ATOM 0 HG LEU A 14 31.466 -4.073 1.429 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.971 -6.393 2.117 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.338 -6.289 0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.563 -6.907 1.512 1.00 0.00 H new ATOM 0 HD21 LEU A 14 32.016 -4.818 3.710 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.642 -5.290 3.161 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.154 -3.578 3.130 1.00 0.00 H new ATOM 216 N ALA A 15 34.866 -3.000 -1.739 1.00 0.00 N ATOM 217 CA ALA A 15 35.950 -2.951 -2.721 1.00 0.00 C ATOM 218 C ALA A 15 36.791 -1.678 -2.593 1.00 0.00 C ATOM 219 O ALA A 15 37.993 -1.696 -2.860 1.00 0.00 O ATOM 220 CB ALA A 15 35.382 -3.066 -4.130 1.00 0.00 C ATOM 0 H ALA A 15 33.935 -3.068 -2.151 1.00 0.00 H new ATOM 0 HA ALA A 15 36.610 -3.796 -2.522 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.196 -3.029 -4.854 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.849 -4.011 -4.231 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.694 -2.240 -4.314 1.00 0.00 H new ATOM 226 N ASP A 16 36.156 -0.577 -2.183 1.00 0.00 N ATOM 227 CA ASP A 16 36.857 0.701 -2.024 1.00 0.00 C ATOM 228 C ASP A 16 37.533 0.821 -0.650 1.00 0.00 C ATOM 229 O ASP A 16 38.141 1.849 -0.348 1.00 0.00 O ATOM 230 CB ASP A 16 35.890 1.872 -2.234 1.00 0.00 C ATOM 231 CG ASP A 16 36.276 2.732 -3.421 1.00 0.00 C ATOM 232 OD1 ASP A 16 36.013 2.314 -4.568 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.842 3.824 -3.205 1.00 0.00 O1- ATOM 0 H ASP A 16 35.162 -0.544 -1.956 1.00 0.00 H new ATOM 0 HA ASP A 16 37.639 0.736 -2.783 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.882 1.485 -2.381 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.867 2.487 -1.335 1.00 0.00 H new HETATM 238 N DAL A 17 37.425 -0.225 0.176 1.00 0.00 N HETATM 239 CA DAL A 17 38.028 -0.218 1.507 1.00 0.00 C HETATM 240 CB DAL A 17 38.704 -1.555 1.781 1.00 0.00 C HETATM 241 C DAL A 17 36.997 0.090 2.600 1.00 0.00 C HETATM 242 O DAL A 17 37.331 0.092 3.787 1.00 0.00 O HETATM 0 HB3 DAL A 17 37.965 -2.354 1.727 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.481 -1.729 1.037 1.00 0.00 H new HETATM 0 HB1 DAL A 17 39.150 -1.540 2.775 1.00 0.00 H new HETATM 0 HA DAL A 17 38.774 0.576 1.528 1.00 0.00 H new HETATM 0 H DAL A 17 37.499 -1.054 -0.413 1.00 0.00 H new ATOM 248 N GLY A 18 35.747 0.351 2.197 1.00 0.00 N ATOM 249 CA GLY A 18 34.695 0.656 3.151 1.00 0.00 C ATOM 250 C GLY A 18 34.984 1.907 3.961 1.00 0.00 C ATOM 251 O GLY A 18 34.930 3.018 3.432 1.00 0.00 O ATOM 0 H GLY A 18 35.449 0.355 1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.752 0.783 2.618 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.568 -0.189 3.828 1.00 0.00 H new ATOM 255 N TRP A 19 35.297 1.725 5.245 1.00 0.00 N ATOM 256 CA TRP A 19 35.605 2.848 6.129 1.00 0.00 C ATOM 257 C TRP A 19 36.962 3.464 5.786 1.00 0.00 C ATOM 258 O TRP A 19 37.158 4.670 5.945 1.00 0.00 O ATOM 259 CB TRP A 19 35.586 2.396 7.592 1.00 0.00 C ATOM 260 CG TRP A 19 34.215 2.045 8.085 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.775 0.814 8.478 1.00 0.00 C ATOM 262 CD2 TRP A 19 33.102 2.936 8.235 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.458 0.885 8.863 1.00 0.00 N ATOM 264 CE2 TRP A 19 32.023 2.176 8.723 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.914 4.302 8.004 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.775 2.737 8.985 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.676 4.858 8.264 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.621 4.076 8.750 1.00 0.00 C ATOM 0 H TRP A 19 35.344 0.811 5.695 1.00 0.00 H new ATOM 0 HA TRP A 19 34.839 3.610 5.983 1.00 0.00 H new ATOM 0 HB2 TRP A 19 36.239 1.530 7.706 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.997 3.190 8.216 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.374 -0.084 8.485 1.00 0.00 H new ATOM 0 HE1 TRP A 19 31.896 0.103 9.199 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.722 4.912 7.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 29.959 2.137 9.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.520 5.912 8.090 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.665 4.540 8.944 1.00 0.00 H new ATOM 279 N ALA A 20 37.892 2.631 5.306 1.00 0.00 N ATOM 280 CA ALA A 20 39.224 3.097 4.930 1.00 0.00 C ATOM 281 C ALA A 20 39.283 3.454 3.441 1.00 0.00 C ATOM 282 O ALA A 20 40.253 3.130 2.752 1.00 0.00 O ATOM 283 CB ALA A 20 40.265 2.038 5.269 1.00 0.00 C ATOM 0 H ALA A 20 37.743 1.631 5.170 1.00 0.00 H new ATOM 0 HA ALA A 20 39.444 4.001 5.499 1.00 0.00 H new ATOM 0 HB1 ALA A 20 41.254 2.396 4.984 1.00 0.00 H new ATOM 0 HB2 ALA A 20 40.246 1.839 6.340 1.00 0.00 H new ATOM 0 HB3 ALA A 20 40.041 1.120 4.725 1.00 0.00 H new ATOM 289 N SER A 21 38.236 4.125 2.949 1.00 0.00 N ATOM 290 CA SER A 21 38.168 4.524 1.546 1.00 0.00 C ATOM 291 C SER A 21 38.538 5.999 1.381 1.00 0.00 C ATOM 292 O SER A 21 37.926 6.846 2.068 1.00 0.00 O ATOM 293 CB SER A 21 36.764 4.267 0.992 1.00 0.00 C ATOM 294 OG SER A 21 36.675 4.640 -0.373 1.00 0.00 O ATOM 295 OXT SER A 21 39.438 6.292 0.568 1.00 0.00 O1- ATOM 0 H SER A 21 37.426 4.401 3.504 1.00 0.00 H new ATOM 0 HA SER A 21 38.886 3.926 0.985 1.00 0.00 H new ATOM 0 HB2 SER A 21 36.515 3.211 1.100 1.00 0.00 H new ATOM 0 HB3 SER A 21 36.032 4.828 1.573 1.00 0.00 H new ATOM 0 HG SER A 21 35.738 4.616 -0.658 1.00 0.00 H new TER 301 SER A 21