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+ 157:sc= -0.0465 (180deg=-0.361) 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= -0.0418 X(o=-0.042,f=0) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00355 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 32.317 7.460 1.455 1.00 0.00 N ATOM 2 CA ARG A 1 30.856 7.195 1.578 1.00 0.00 C ATOM 3 C ARG A 1 30.573 6.118 2.630 1.00 0.00 C ATOM 4 O ARG A 1 31.222 5.073 2.634 1.00 0.00 O ATOM 5 CB ARG A 1 30.316 6.754 0.211 1.00 0.00 C ATOM 6 CG ARG A 1 30.890 5.434 -0.286 1.00 0.00 C ATOM 7 CD ARG A 1 31.241 5.490 -1.764 1.00 0.00 C ATOM 8 NE ARG A 1 30.049 5.474 -2.615 1.00 0.00 N ATOM 9 CZ ARG A 1 29.522 6.557 -3.201 1.00 0.00 C ATOM 10 NH1 ARG A 1 30.064 7.760 -3.026 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 28.443 6.431 -3.967 1.00 0.00 N ATOM 0 H1 ARG A 1 32.518 7.870 0.520 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.612 8.127 2.196 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.842 6.569 1.562 1.00 0.00 H new ATOM 0 HA ARG A 1 30.357 8.109 1.900 1.00 0.00 H new ATOM 0 HB2 ARG A 1 29.231 6.667 0.272 1.00 0.00 H new ATOM 0 HB3 ARG A 1 30.533 7.531 -0.522 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.782 5.186 0.290 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.167 4.636 -0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 1 31.817 6.393 -1.965 1.00 0.00 H new ATOM 0 HD3 ARG A 1 31.878 4.642 -2.017 1.00 0.00 H new ATOM 0 HE ARG A 1 29.589 4.577 -2.772 1.00 0.00 H new ATOM 0 HH11 ARG A 1 30.892 7.866 -2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.652 8.576 -3.479 1.00 0.00 H new ATOM 0 HH21 ARG A 1 28.021 5.513 -4.106 1.00 0.00 H new ATOM 0 HH22 ARG A 1 28.037 7.252 -4.416 1.00 0.00 H new ATOM 27 N PRO A 2 29.597 6.351 3.536 1.00 0.00 N ATOM 28 CA PRO A 2 29.243 5.379 4.580 1.00 0.00 C ATOM 29 C PRO A 2 28.616 4.108 3.999 1.00 0.00 C ATOM 30 O PRO A 2 28.194 4.090 2.840 1.00 0.00 O ATOM 31 CB PRO A 2 28.218 6.118 5.455 1.00 0.00 C ATOM 32 CG PRO A 2 28.272 7.550 5.035 1.00 0.00 C ATOM 33 CD PRO A 2 28.766 7.564 3.616 1.00 0.00 C ATOM 0 HA PRO A 2 30.125 5.049 5.129 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.218 5.708 5.314 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.460 6.012 6.513 1.00 0.00 H new ATOM 0 HG2 PRO A 2 27.287 8.012 5.107 1.00 0.00 H new ATOM 0 HG3 PRO A 2 28.939 8.119 5.683 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.942 7.535 2.903 1.00 0.00 H new ATOM 0 HD3 PRO A 2 29.344 8.463 3.400 1.00 0.00 H new ATOM 41 N PRO A 3 28.543 3.024 4.800 1.00 0.00 N ATOM 42 CA PRO A 3 27.959 1.746 4.365 1.00 0.00 C ATOM 43 C PRO A 3 26.521 1.900 3.871 1.00 0.00 C ATOM 44 O PRO A 3 25.630 2.257 4.644 1.00 0.00 O ATOM 45 CB PRO A 3 27.989 0.873 5.628 1.00 0.00 C ATOM 46 CG PRO A 3 28.232 1.813 6.760 1.00 0.00 C ATOM 47 CD PRO A 3 29.018 2.958 6.191 1.00 0.00 C ATOM 0 HA PRO A 3 28.512 1.323 3.526 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.048 0.339 5.757 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.776 0.122 5.567 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.291 2.160 7.186 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.784 1.322 7.562 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.825 3.887 6.728 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.092 2.776 6.243 1.00 0.00 H new ATOM 55 N PRO A 4 26.274 1.632 2.572 1.00 0.00 N ATOM 56 CA PRO A 4 24.939 1.746 1.987 1.00 0.00 C ATOM 57 C PRO A 4 24.072 0.516 2.268 1.00 0.00 C ATOM 58 O PRO A 4 24.543 -0.620 2.186 1.00 0.00 O ATOM 59 CB PRO A 4 25.237 1.878 0.498 1.00 0.00 C ATOM 60 CG PRO A 4 26.506 1.120 0.298 1.00 0.00 C ATOM 61 CD PRO A 4 27.294 1.250 1.580 1.00 0.00 C ATOM 0 HA PRO A 4 24.370 2.580 2.399 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.429 1.464 -0.106 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.350 2.923 0.208 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.301 0.073 0.074 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.068 1.522 -0.545 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.783 0.313 1.847 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.075 2.005 1.496 1.00 0.00 H new ATOM 69 N SER A 5 22.805 0.760 2.612 1.00 0.00 N ATOM 70 CA SER A 5 21.856 -0.313 2.925 1.00 0.00 C ATOM 71 C SER A 5 21.764 -1.346 1.797 1.00 0.00 C ATOM 72 O SER A 5 21.912 -2.545 2.038 1.00 0.00 O ATOM 73 CB SER A 5 20.467 0.269 3.209 1.00 0.00 C ATOM 74 OG SER A 5 19.529 -0.754 3.497 1.00 0.00 O ATOM 0 H SER A 5 22.410 1.698 2.681 1.00 0.00 H new ATOM 0 HA SER A 5 22.227 -0.822 3.814 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.525 0.960 4.050 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.128 0.844 2.347 1.00 0.00 H new ATOM 0 HG SER A 5 18.653 -0.353 3.676 1.00 0.00 H new ATOM 80 N ASP A 6 21.516 -0.874 0.571 1.00 0.00 N ATOM 81 CA ASP A 6 21.302 -1.761 -0.579 1.00 0.00 C ATOM 82 C ASP A 6 22.414 -2.807 -0.697 1.00 0.00 C ATOM 83 O ASP A 6 23.547 -2.571 -0.278 1.00 0.00 O ATOM 84 CB ASP A 6 21.220 -0.946 -1.877 1.00 0.00 C ATOM 85 CG ASP A 6 19.941 -0.132 -1.983 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.041 -0.327 -1.141 1.00 0.00 O ATOM 87 OD2 ASP A 6 19.842 0.697 -2.911 1.00 0.00 O1- ATOM 0 H ASP A 6 21.458 0.120 0.348 1.00 0.00 H new ATOM 0 HA ASP A 6 20.358 -2.282 -0.418 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.077 -0.275 -1.934 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.287 -1.622 -2.730 1.00 0.00 H new HETATM 92 N AIB A 7 22.078 -3.962 -1.270 1.00 0.00 N HETATM 93 CA AIB A 7 23.017 -5.073 -1.322 1.00 0.00 C HETATM 94 C AIB A 7 24.129 -4.870 -2.339 1.00 0.00 C HETATM 95 O AIB A 7 25.281 -5.220 -2.078 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.786 -5.391 0.029 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.068 -6.230 -1.685 1.00 0.00 C HETATM 0 H AIB A 7 21.172 -4.149 -1.699 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.458 -6.235 -0.125 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.364 -4.518 0.333 1.00 0.00 H new HETATM 0 HB13 AIB A 7 23.065 -5.638 0.808 1.00 0.00 H new HETATM 0 HB21 AIB A 7 22.637 -7.156 -1.763 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.309 -6.334 -0.910 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.586 -6.019 -2.640 1.00 0.00 H new ATOM 105 N ALA A 8 23.783 -4.314 -3.503 1.00 0.00 N ATOM 106 CA ALA A 8 24.742 -4.145 -4.596 1.00 0.00 C ATOM 107 C ALA A 8 25.906 -3.236 -4.200 1.00 0.00 C ATOM 108 O ALA A 8 27.068 -3.648 -4.252 1.00 0.00 O ATOM 109 CB ALA A 8 24.043 -3.603 -5.836 1.00 0.00 C ATOM 0 H ALA A 8 22.845 -3.973 -3.712 1.00 0.00 H new ATOM 0 HA ALA A 8 25.157 -5.127 -4.821 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.769 -3.483 -6.640 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.266 -4.300 -6.150 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.592 -2.637 -5.607 1.00 0.00 H new ATOM 115 N ALA A 9 25.594 -1.996 -3.812 1.00 0.00 N ATOM 116 CA ALA A 9 26.628 -1.008 -3.505 1.00 0.00 C ATOM 117 C ALA A 9 27.422 -1.388 -2.255 1.00 0.00 C ATOM 118 O ALA A 9 28.600 -1.043 -2.144 1.00 0.00 O ATOM 119 CB ALA A 9 26.023 0.380 -3.355 1.00 0.00 C ATOM 0 H ALA A 9 24.639 -1.655 -3.704 1.00 0.00 H new ATOM 0 HA ALA A 9 27.323 -0.994 -4.344 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.811 1.098 -3.127 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.531 0.665 -4.285 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.293 0.373 -2.546 1.00 0.00 H new ATOM 125 N TYR A 10 26.786 -2.103 -1.317 1.00 0.00 N ATOM 126 CA TYR A 10 27.462 -2.508 -0.083 1.00 0.00 C ATOM 127 C TYR A 10 28.688 -3.377 -0.394 1.00 0.00 C ATOM 128 O TYR A 10 29.680 -3.341 0.334 1.00 0.00 O ATOM 129 CB TYR A 10 26.507 -3.261 0.849 1.00 0.00 C ATOM 130 CG TYR A 10 27.077 -3.511 2.228 1.00 0.00 C ATOM 131 CD1 TYR A 10 26.992 -2.541 3.221 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.703 -4.712 2.537 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.516 -2.762 4.481 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.227 -4.941 3.794 1.00 0.00 C ATOM 135 CZ TYR A 10 28.131 -3.963 4.762 1.00 0.00 C ATOM 136 OH TYR A 10 28.656 -4.186 6.016 1.00 0.00 O ATOM 0 H TYR A 10 25.816 -2.409 -1.390 1.00 0.00 H new ATOM 0 HA TYR A 10 27.794 -1.602 0.424 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.582 -2.692 0.945 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.247 -4.217 0.394 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.509 -1.600 3.004 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.781 -5.480 1.781 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.444 -1.998 5.241 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.709 -5.881 4.018 1.00 0.00 H new ATOM 0 HH TYR A 10 29.053 -5.081 6.050 1.00 0.00 H new ATOM 146 N ALA A 11 28.612 -4.146 -1.488 1.00 0.00 N ATOM 147 CA ALA A 11 29.718 -5.002 -1.908 1.00 0.00 C ATOM 148 C ALA A 11 30.907 -4.164 -2.374 1.00 0.00 C ATOM 149 O ALA A 11 32.024 -4.334 -1.881 1.00 0.00 O ATOM 150 CB ALA A 11 29.270 -5.951 -3.010 1.00 0.00 C ATOM 0 H ALA A 11 27.794 -4.190 -2.095 1.00 0.00 H new ATOM 0 HA ALA A 11 30.035 -5.594 -1.049 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.107 -6.581 -3.310 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.458 -6.578 -2.642 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.924 -5.375 -3.868 1.00 0.00 H new ATOM 156 N GLN A 12 30.656 -3.246 -3.315 1.00 0.00 N ATOM 157 CA GLN A 12 31.708 -2.368 -3.829 1.00 0.00 C ATOM 158 C GLN A 12 32.300 -1.530 -2.696 1.00 0.00 C ATOM 159 O GLN A 12 33.506 -1.283 -2.660 1.00 0.00 O ATOM 160 CB GLN A 12 31.159 -1.453 -4.930 1.00 0.00 C ATOM 161 CG GLN A 12 32.212 -1.001 -5.932 1.00 0.00 C ATOM 162 CD GLN A 12 32.887 0.298 -5.529 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.300 1.375 -5.640 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.128 0.206 -5.059 1.00 0.00 N ATOM 0 H GLN A 12 29.738 -3.094 -3.733 1.00 0.00 H new ATOM 0 HA GLN A 12 32.495 -2.990 -4.256 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.365 -1.976 -5.462 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.708 -0.574 -4.469 1.00 0.00 H new ATOM 0 HG2 GLN A 12 32.967 -1.781 -6.036 1.00 0.00 H new ATOM 0 HG3 GLN A 12 31.747 -0.876 -6.910 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.578 -0.706 -4.983 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.629 1.048 -4.774 1.00 0.00 H new ATOM 173 N TRP A 13 31.439 -1.120 -1.759 1.00 0.00 N ATOM 174 CA TRP A 13 31.860 -0.334 -0.601 1.00 0.00 C ATOM 175 C TRP A 13 32.972 -1.063 0.151 1.00 0.00 C ATOM 176 O TRP A 13 34.006 -0.474 0.465 1.00 0.00 O ATOM 177 CB TRP A 13 30.660 -0.091 0.320 1.00 0.00 C ATOM 178 CG TRP A 13 30.979 0.684 1.562 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.178 2.029 1.667 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.124 0.151 2.883 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.438 2.365 2.973 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.412 1.230 3.738 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.037 -1.134 3.422 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.614 1.060 5.106 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.239 -1.302 4.778 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.525 -0.209 5.608 1.00 0.00 C ATOM 0 H TRP A 13 30.440 -1.323 -1.783 1.00 0.00 H new ATOM 0 HA TRP A 13 32.246 0.628 -0.939 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.891 0.442 -0.239 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.236 -1.054 0.606 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.137 2.727 0.844 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.621 3.308 3.317 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.816 -1.981 2.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.833 1.901 5.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.176 -2.292 5.206 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.678 -0.372 6.665 1.00 0.00 H new ATOM 197 N LEU A 14 32.758 -2.359 0.409 1.00 0.00 N ATOM 198 CA LEU A 14 33.749 -3.188 1.098 1.00 0.00 C ATOM 199 C LEU A 14 35.048 -3.248 0.294 1.00 0.00 C ATOM 200 O LEU A 14 36.141 -3.181 0.857 1.00 0.00 O ATOM 201 CB LEU A 14 33.213 -4.611 1.300 1.00 0.00 C ATOM 202 CG LEU A 14 32.046 -4.754 2.281 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.458 -6.154 2.205 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.499 -4.442 3.701 1.00 0.00 C ATOM 0 H LEU A 14 31.905 -2.855 0.150 1.00 0.00 H new ATOM 0 HA LEU A 14 33.948 -2.737 2.070 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.898 -5.001 0.332 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.032 -5.241 1.646 1.00 0.00 H new ATOM 0 HG LEU A 14 31.272 -4.038 2.003 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.630 -6.239 2.908 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.097 -6.342 1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.226 -6.885 2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.656 -4.549 4.384 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.290 -5.133 3.991 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.875 -3.420 3.747 1.00 0.00 H new ATOM 216 N ALA A 15 34.909 -3.379 -1.029 1.00 0.00 N ATOM 217 CA ALA A 15 36.057 -3.454 -1.934 1.00 0.00 C ATOM 218 C ALA A 15 36.933 -2.202 -1.852 1.00 0.00 C ATOM 219 O ALA A 15 38.151 -2.282 -2.022 1.00 0.00 O ATOM 220 CB ALA A 15 35.580 -3.674 -3.365 1.00 0.00 C ATOM 0 H ALA A 15 34.005 -3.436 -1.498 1.00 0.00 H new ATOM 0 HA ALA A 15 36.669 -4.300 -1.623 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.441 -3.728 -4.031 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.018 -4.606 -3.422 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.940 -2.845 -3.667 1.00 0.00 H new ATOM 226 N ASP A 16 36.310 -1.049 -1.592 1.00 0.00 N ATOM 227 CA ASP A 16 37.040 0.216 -1.490 1.00 0.00 C ATOM 228 C ASP A 16 37.506 0.496 -0.052 1.00 0.00 C ATOM 229 O ASP A 16 37.805 1.640 0.294 1.00 0.00 O ATOM 230 CB ASP A 16 36.157 1.366 -1.986 1.00 0.00 C ATOM 231 CG ASP A 16 36.907 2.324 -2.892 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.663 3.171 -2.368 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.740 2.227 -4.126 1.00 0.00 O1- ATOM 0 H ASP A 16 35.304 -0.966 -1.449 1.00 0.00 H new ATOM 0 HA ASP A 16 37.930 0.137 -2.115 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.301 0.957 -2.523 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.764 1.913 -1.129 1.00 0.00 H new HETATM 238 N DAL A 17 37.570 -0.550 0.782 1.00 0.00 N HETATM 239 CA DAL A 17 38.001 -0.402 2.172 1.00 0.00 C HETATM 240 CB DAL A 17 38.506 -1.734 2.710 1.00 0.00 C HETATM 241 C DAL A 17 36.878 0.138 3.065 1.00 0.00 C HETATM 242 O DAL A 17 37.131 0.554 4.198 1.00 0.00 O HETATM 0 HB3 DAL A 17 37.706 -2.473 2.661 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.350 -2.073 2.109 1.00 0.00 H new HETATM 0 HB1 DAL A 17 38.824 -1.611 3.745 1.00 0.00 H new HETATM 0 HA DAL A 17 38.812 0.326 2.189 1.00 0.00 H new HETATM 0 H DAL A 17 37.636 -1.458 0.321 1.00 0.00 H new ATOM 248 N GLY A 18 35.643 0.127 2.553 1.00 0.00 N ATOM 249 CA GLY A 18 34.503 0.613 3.314 1.00 0.00 C ATOM 250 C GLY A 18 34.643 2.067 3.724 1.00 0.00 C ATOM 251 O GLY A 18 34.462 2.967 2.903 1.00 0.00 O ATOM 0 H GLY A 18 35.415 -0.213 1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.598 0.494 2.718 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.380 -0.001 4.206 1.00 0.00 H new ATOM 255 N TRP A 19 34.968 2.296 4.997 1.00 0.00 N ATOM 256 CA TRP A 19 35.138 3.652 5.522 1.00 0.00 C ATOM 257 C TRP A 19 36.353 4.343 4.899 1.00 0.00 C ATOM 258 O TRP A 19 36.392 5.571 4.806 1.00 0.00 O ATOM 259 CB TRP A 19 35.269 3.620 7.046 1.00 0.00 C ATOM 260 CG TRP A 19 33.978 3.322 7.746 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.649 2.171 8.405 1.00 0.00 C ATOM 262 CD2 TRP A 19 32.839 4.184 7.851 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.377 2.269 8.916 1.00 0.00 N ATOM 264 CE2 TRP A 19 31.859 3.494 8.590 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.552 5.474 7.393 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.617 4.050 8.883 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.318 6.025 7.684 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.364 5.313 8.423 1.00 0.00 C ATOM 0 H TRP A 19 35.119 1.558 5.685 1.00 0.00 H new ATOM 0 HA TRP A 19 34.252 4.227 5.255 1.00 0.00 H new ATOM 0 HB2 TRP A 19 36.007 2.868 7.325 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.648 4.582 7.391 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.294 1.311 8.509 1.00 0.00 H new ATOM 0 HE1 TRP A 19 31.896 1.546 9.452 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.281 6.030 6.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 29.880 3.504 9.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.085 7.021 7.336 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.409 5.771 8.634 1.00 0.00 H new ATOM 279 N ALA A 20 37.336 3.549 4.462 1.00 0.00 N ATOM 280 CA ALA A 20 38.541 4.089 3.835 1.00 0.00 C ATOM 281 C ALA A 20 38.379 4.171 2.313 1.00 0.00 C ATOM 282 O ALA A 20 39.305 3.854 1.561 1.00 0.00 O ATOM 283 CB ALA A 20 39.749 3.235 4.201 1.00 0.00 C ATOM 0 H ALA A 20 37.318 2.532 4.532 1.00 0.00 H new ATOM 0 HA ALA A 20 38.700 5.101 4.209 1.00 0.00 H new ATOM 0 HB1 ALA A 20 40.641 3.646 3.729 1.00 0.00 H new ATOM 0 HB2 ALA A 20 39.879 3.233 5.283 1.00 0.00 H new ATOM 0 HB3 ALA A 20 39.592 2.214 3.853 1.00 0.00 H new ATOM 289 N SER A 21 37.195 4.599 1.864 1.00 0.00 N ATOM 290 CA SER A 21 36.906 4.723 0.438 1.00 0.00 C ATOM 291 C SER A 21 37.031 6.176 -0.021 1.00 0.00 C ATOM 292 O SER A 21 36.383 7.052 0.593 1.00 0.00 O ATOM 293 CB SER A 21 35.500 4.191 0.136 1.00 0.00 C ATOM 294 OG SER A 21 35.156 4.394 -1.225 1.00 0.00 O ATOM 295 OXT SER A 21 37.779 6.424 -0.990 1.00 0.00 O1- ATOM 0 H SER A 21 36.421 4.865 2.473 1.00 0.00 H new ATOM 0 HA SER A 21 37.636 4.129 -0.111 1.00 0.00 H new ATOM 0 HB2 SER A 21 35.452 3.128 0.371 1.00 0.00 H new ATOM 0 HB3 SER A 21 34.774 4.692 0.776 1.00 0.00 H new ATOM 0 HG SER A 21 34.256 4.044 -1.390 1.00 0.00 H new TER 301 SER A 21