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+ 170:sc= 0 (180deg=-0.175) 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= -0.33 X(o=-0.33,f=-0.33) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0512 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.845 7.628 2.072 1.00 0.00 N ATOM 2 CA ARG A 1 30.402 7.257 2.091 1.00 0.00 C ATOM 3 C ARG A 1 30.149 6.054 3.004 1.00 0.00 C ATOM 4 O ARG A 1 30.716 4.982 2.795 1.00 0.00 O ATOM 5 CB ARG A 1 29.947 6.941 0.660 1.00 0.00 C ATOM 6 CG ARG A 1 30.865 5.983 -0.089 1.00 0.00 C ATOM 7 CD ARG A 1 30.107 5.193 -1.146 1.00 0.00 C ATOM 8 NE ARG A 1 30.569 5.499 -2.500 1.00 0.00 N ATOM 9 CZ ARG A 1 30.127 6.527 -3.231 1.00 0.00 C ATOM 10 NH1 ARG A 1 29.205 7.358 -2.748 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 30.608 6.726 -4.454 1.00 0.00 N ATOM 0 H1 ARG A 1 32.013 8.330 1.323 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.111 8.033 2.992 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.419 6.781 1.888 1.00 0.00 H new ATOM 0 HA ARG A 1 29.829 8.096 2.486 1.00 0.00 H new ATOM 0 HB2 ARG A 1 28.945 6.514 0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 1 29.877 7.873 0.099 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.671 6.545 -0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 1 31.329 5.295 0.618 1.00 0.00 H new ATOM 0 HD2 ARG A 1 30.226 4.126 -0.955 1.00 0.00 H new ATOM 0 HD3 ARG A 1 29.042 5.414 -1.068 1.00 0.00 H new ATOM 0 HE ARG A 1 31.274 4.888 -2.913 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.829 7.213 -1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 1 28.875 8.139 -3.315 1.00 0.00 H new ATOM 0 HH21 ARG A 1 31.313 6.095 -4.834 1.00 0.00 H new ATOM 0 HH22 ARG A 1 30.272 7.510 -5.013 1.00 0.00 H new ATOM 27 N PRO A 2 29.291 6.215 4.034 1.00 0.00 N ATOM 28 CA PRO A 2 28.969 5.131 4.975 1.00 0.00 C ATOM 29 C PRO A 2 28.321 3.929 4.284 1.00 0.00 C ATOM 30 O PRO A 2 27.747 4.063 3.201 1.00 0.00 O ATOM 31 CB PRO A 2 27.979 5.768 5.959 1.00 0.00 C ATOM 32 CG PRO A 2 28.129 7.241 5.782 1.00 0.00 C ATOM 33 CD PRO A 2 28.574 7.460 4.363 1.00 0.00 C ATOM 0 HA PRO A 2 29.869 4.743 5.451 1.00 0.00 H new ATOM 0 HB2 PRO A 2 26.958 5.450 5.749 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.200 5.472 6.984 1.00 0.00 H new ATOM 0 HG2 PRO A 2 27.186 7.752 5.976 1.00 0.00 H new ATOM 0 HG3 PRO A 2 28.860 7.643 6.484 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.727 7.624 3.697 1.00 0.00 H new ATOM 0 HD3 PRO A 2 29.222 8.332 4.275 1.00 0.00 H new ATOM 41 N PRO A 3 28.408 2.733 4.908 1.00 0.00 N ATOM 42 CA PRO A 3 27.831 1.502 4.356 1.00 0.00 C ATOM 43 C PRO A 3 26.399 1.702 3.849 1.00 0.00 C ATOM 44 O PRO A 3 25.507 2.060 4.620 1.00 0.00 O ATOM 45 CB PRO A 3 27.828 0.535 5.540 1.00 0.00 C ATOM 46 CG PRO A 3 28.865 1.039 6.488 1.00 0.00 C ATOM 47 CD PRO A 3 29.084 2.501 6.197 1.00 0.00 C ATOM 0 HA PRO A 3 28.401 1.149 3.496 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.848 0.504 6.015 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.057 -0.480 5.215 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.540 0.899 7.519 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.795 0.482 6.369 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.663 3.128 6.983 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.146 2.737 6.135 1.00 0.00 H new ATOM 55 N PRO A 4 26.161 1.473 2.543 1.00 0.00 N ATOM 56 CA PRO A 4 24.833 1.632 1.944 1.00 0.00 C ATOM 57 C PRO A 4 23.933 0.420 2.182 1.00 0.00 C ATOM 58 O PRO A 4 24.411 -0.712 2.280 1.00 0.00 O ATOM 59 CB PRO A 4 25.146 1.787 0.458 1.00 0.00 C ATOM 60 CG PRO A 4 26.402 1.008 0.254 1.00 0.00 C ATOM 61 CD PRO A 4 27.197 1.128 1.530 1.00 0.00 C ATOM 0 HA PRO A 4 24.285 2.471 2.373 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.335 1.401 -0.160 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.281 2.835 0.189 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.179 -0.036 0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.967 1.399 -0.592 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.707 0.197 1.776 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.962 1.901 1.457 1.00 0.00 H new ATOM 69 N SER A 5 22.627 0.669 2.277 1.00 0.00 N ATOM 70 CA SER A 5 21.644 -0.401 2.463 1.00 0.00 C ATOM 71 C SER A 5 21.596 -1.341 1.255 1.00 0.00 C ATOM 72 O SER A 5 21.619 -2.562 1.411 1.00 0.00 O ATOM 73 CB SER A 5 20.252 0.191 2.717 1.00 0.00 C ATOM 74 OG SER A 5 20.205 0.885 3.952 1.00 0.00 O ATOM 0 H SER A 5 22.223 1.604 2.228 1.00 0.00 H new ATOM 0 HA SER A 5 21.954 -0.983 3.331 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.990 0.870 1.906 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.510 -0.607 2.717 1.00 0.00 H new ATOM 0 HG SER A 5 19.307 1.253 4.086 1.00 0.00 H new ATOM 80 N ASP A 6 21.526 -0.762 0.053 1.00 0.00 N ATOM 81 CA ASP A 6 21.416 -1.548 -1.179 1.00 0.00 C ATOM 82 C ASP A 6 22.489 -2.635 -1.239 1.00 0.00 C ATOM 83 O ASP A 6 23.647 -2.398 -0.890 1.00 0.00 O ATOM 84 CB ASP A 6 21.522 -0.637 -2.404 1.00 0.00 C ATOM 85 CG ASP A 6 20.295 0.236 -2.582 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.293 0.004 -1.873 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.335 1.153 -3.431 1.00 0.00 O1- ATOM 0 H ASP A 6 21.544 0.247 -0.093 1.00 0.00 H new ATOM 0 HA ASP A 6 20.440 -2.033 -1.180 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.404 -0.004 -2.308 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.663 -1.247 -3.296 1.00 0.00 H new HETATM 92 N AIB A 7 22.086 -3.830 -1.681 1.00 0.00 N HETATM 93 CA AIB A 7 23.003 -4.959 -1.751 1.00 0.00 C HETATM 94 C AIB A 7 24.163 -4.737 -2.709 1.00 0.00 C HETATM 95 O AIB A 7 25.296 -5.112 -2.406 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.696 -5.314 -0.371 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.075 -6.094 -2.221 1.00 0.00 C HETATM 0 H AIB A 7 21.137 -4.035 -1.993 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.363 -6.165 -0.507 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.269 -4.456 -0.020 1.00 0.00 H new HETATM 0 HB13 AIB A 7 22.933 -5.566 0.365 1.00 0.00 H new HETATM 0 HB21 AIB A 7 22.648 -7.016 -2.316 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.277 -6.236 -1.493 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.643 -5.834 -3.187 1.00 0.00 H new ATOM 105 N ALA A 8 23.880 -4.129 -3.866 1.00 0.00 N ATOM 106 CA ALA A 8 24.910 -3.866 -4.874 1.00 0.00 C ATOM 107 C ALA A 8 26.021 -2.980 -4.311 1.00 0.00 C ATOM 108 O ALA A 8 27.198 -3.349 -4.346 1.00 0.00 O ATOM 109 CB ALA A 8 24.291 -3.226 -6.109 1.00 0.00 C ATOM 0 H ALA A 8 22.947 -3.810 -4.127 1.00 0.00 H new ATOM 0 HA ALA A 8 25.355 -4.819 -5.159 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.069 -3.036 -6.849 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.544 -3.898 -6.531 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.817 -2.285 -5.832 1.00 0.00 H new ATOM 115 N ALA A 9 25.639 -1.816 -3.783 1.00 0.00 N ATOM 116 CA ALA A 9 26.611 -0.805 -3.373 1.00 0.00 C ATOM 117 C ALA A 9 27.413 -1.269 -2.156 1.00 0.00 C ATOM 118 O ALA A 9 28.573 -0.889 -1.996 1.00 0.00 O ATOM 119 CB ALA A 9 25.914 0.515 -3.077 1.00 0.00 C ATOM 0 H ALA A 9 24.666 -1.552 -3.630 1.00 0.00 H new ATOM 0 HA ALA A 9 27.307 -0.656 -4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.653 1.256 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.398 0.863 -3.972 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.191 0.373 -2.274 1.00 0.00 H new ATOM 125 N TYR A 10 26.792 -2.096 -1.307 1.00 0.00 N ATOM 126 CA TYR A 10 27.453 -2.611 -0.107 1.00 0.00 C ATOM 127 C TYR A 10 28.705 -3.418 -0.471 1.00 0.00 C ATOM 128 O TYR A 10 29.693 -3.406 0.265 1.00 0.00 O ATOM 129 CB TYR A 10 26.479 -3.473 0.707 1.00 0.00 C ATOM 130 CG TYR A 10 27.070 -4.038 1.982 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.241 -3.239 3.105 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.460 -5.370 2.060 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.783 -3.750 4.269 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.003 -5.887 3.221 1.00 0.00 C ATOM 135 CZ TYR A 10 28.162 -5.073 4.322 1.00 0.00 C ATOM 136 OH TYR A 10 28.702 -5.585 5.479 1.00 0.00 O ATOM 0 H TYR A 10 25.833 -2.422 -1.430 1.00 0.00 H new ATOM 0 HA TYR A 10 27.764 -1.762 0.501 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.604 -2.874 0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.132 -4.297 0.084 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.945 -2.201 3.068 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.337 -6.011 1.200 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.909 -3.115 5.133 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.301 -6.924 3.265 1.00 0.00 H new ATOM 0 HH TYR A 10 28.914 -6.533 5.349 1.00 0.00 H new ATOM 146 N ALA A 11 28.658 -4.108 -1.616 1.00 0.00 N ATOM 147 CA ALA A 11 29.774 -4.936 -2.068 1.00 0.00 C ATOM 148 C ALA A 11 30.950 -4.067 -2.507 1.00 0.00 C ATOM 149 O ALA A 11 32.070 -4.237 -2.023 1.00 0.00 O ATOM 150 CB ALA A 11 29.333 -5.851 -3.202 1.00 0.00 C ATOM 0 H ALA A 11 27.856 -4.107 -2.246 1.00 0.00 H new ATOM 0 HA ALA A 11 30.101 -5.554 -1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.176 -6.461 -3.527 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.529 -6.500 -2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.978 -5.249 -4.038 1.00 0.00 H new ATOM 156 N GLN A 12 30.682 -3.123 -3.416 1.00 0.00 N ATOM 157 CA GLN A 12 31.717 -2.212 -3.906 1.00 0.00 C ATOM 158 C GLN A 12 32.298 -1.395 -2.753 1.00 0.00 C ATOM 159 O GLN A 12 33.494 -1.099 -2.734 1.00 0.00 O ATOM 160 CB GLN A 12 31.150 -1.277 -4.979 1.00 0.00 C ATOM 161 CG GLN A 12 32.187 -0.799 -5.984 1.00 0.00 C ATOM 162 CD GLN A 12 32.792 -1.935 -6.790 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.087 -2.645 -7.509 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.104 -2.115 -6.675 1.00 0.00 N ATOM 0 H GLN A 12 29.760 -2.972 -3.825 1.00 0.00 H new ATOM 0 HA GLN A 12 32.513 -2.809 -4.351 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.351 -1.792 -5.512 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.702 -0.410 -4.493 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.725 -0.083 -6.664 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.981 -0.271 -5.456 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.651 -1.504 -6.068 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.563 -2.864 -7.193 1.00 0.00 H new ATOM 173 N TRP A 13 31.442 -1.054 -1.783 1.00 0.00 N ATOM 174 CA TRP A 13 31.862 -0.293 -0.610 1.00 0.00 C ATOM 175 C TRP A 13 32.994 -1.026 0.110 1.00 0.00 C ATOM 176 O TRP A 13 34.009 -0.423 0.456 1.00 0.00 O ATOM 177 CB TRP A 13 30.668 -0.082 0.330 1.00 0.00 C ATOM 178 CG TRP A 13 30.998 0.681 1.577 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.111 2.034 1.712 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.250 0.127 2.871 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.423 2.354 3.011 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.512 1.200 3.742 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.279 -1.174 3.374 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.801 1.008 5.091 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.566 -1.364 4.712 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.823 -0.277 5.558 1.00 0.00 C ATOM 0 H TRP A 13 30.451 -1.296 -1.791 1.00 0.00 H new ATOM 0 HA TRP A 13 32.230 0.683 -0.927 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.883 0.448 -0.210 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.262 -1.055 0.609 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.975 2.749 0.914 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.565 3.297 3.372 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.081 -2.017 2.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 32.001 1.844 5.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.593 -2.367 5.112 1.00 0.00 H new ATOM 0 HH2 TRP A 13 32.043 -0.458 6.600 1.00 0.00 H new ATOM 197 N LEU A 14 32.820 -2.340 0.304 1.00 0.00 N ATOM 198 CA LEU A 14 33.836 -3.170 0.954 1.00 0.00 C ATOM 199 C LEU A 14 35.125 -3.178 0.133 1.00 0.00 C ATOM 200 O LEU A 14 36.224 -3.090 0.683 1.00 0.00 O ATOM 201 CB LEU A 14 33.337 -4.611 1.112 1.00 0.00 C ATOM 202 CG LEU A 14 32.183 -4.820 2.095 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.630 -6.230 1.962 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.639 -4.564 3.525 1.00 0.00 C ATOM 0 H LEU A 14 31.983 -2.849 0.019 1.00 0.00 H new ATOM 0 HA LEU A 14 34.033 -2.746 1.939 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.024 -4.975 0.133 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.175 -5.231 1.430 1.00 0.00 H new ATOM 0 HG LEU A 14 31.394 -4.108 1.855 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.809 -6.367 2.666 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.266 -6.384 0.946 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.418 -6.952 2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.803 -4.718 4.207 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.445 -5.252 3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.996 -3.538 3.615 1.00 0.00 H new ATOM 216 N ALA A 15 34.973 -3.292 -1.190 1.00 0.00 N ATOM 217 CA ALA A 15 36.107 -3.323 -2.113 1.00 0.00 C ATOM 218 C ALA A 15 36.978 -2.067 -2.004 1.00 0.00 C ATOM 219 O ALA A 15 38.191 -2.132 -2.209 1.00 0.00 O ATOM 220 CB ALA A 15 35.611 -3.499 -3.543 1.00 0.00 C ATOM 0 H ALA A 15 34.064 -3.365 -1.648 1.00 0.00 H new ATOM 0 HA ALA A 15 36.731 -4.173 -1.836 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.462 -3.521 -4.223 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.058 -4.435 -3.624 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.957 -2.667 -3.806 1.00 0.00 H new ATOM 226 N ASP A 16 36.358 -0.928 -1.683 1.00 0.00 N ATOM 227 CA ASP A 16 37.086 0.335 -1.554 1.00 0.00 C ATOM 228 C ASP A 16 37.587 0.567 -0.119 1.00 0.00 C ATOM 229 O ASP A 16 37.908 1.697 0.253 1.00 0.00 O ATOM 230 CB ASP A 16 36.191 1.500 -1.990 1.00 0.00 C ATOM 231 CG ASP A 16 36.930 2.509 -2.851 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.726 3.297 -2.294 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.712 2.512 -4.080 1.00 0.00 O1- ATOM 0 H ASP A 16 35.356 -0.856 -1.508 1.00 0.00 H new ATOM 0 HA ASP A 16 37.960 0.279 -2.203 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.337 1.110 -2.544 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.796 2.001 -1.106 1.00 0.00 H new HETATM 238 N DAL A 17 37.656 -0.500 0.685 1.00 0.00 N HETATM 239 CA DAL A 17 38.120 -0.393 2.068 1.00 0.00 C HETATM 240 CB DAL A 17 38.674 -1.729 2.544 1.00 0.00 C HETATM 241 C DAL A 17 37.008 0.082 3.010 1.00 0.00 C HETATM 242 O DAL A 17 37.276 0.440 4.158 1.00 0.00 O HETATM 0 HB3 DAL A 17 37.893 -2.487 2.489 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.511 -2.023 1.910 1.00 0.00 H new HETATM 0 HB1 DAL A 17 39.016 -1.635 3.575 1.00 0.00 H new HETATM 0 HA DAL A 17 38.913 0.355 2.089 1.00 0.00 H new HETATM 0 H DAL A 17 37.733 -1.388 0.188 1.00 0.00 H new ATOM 248 N GLY A 18 35.762 0.079 2.521 1.00 0.00 N ATOM 249 CA GLY A 18 34.633 0.508 3.330 1.00 0.00 C ATOM 250 C GLY A 18 34.759 1.946 3.800 1.00 0.00 C ATOM 251 O GLY A 18 34.621 2.877 3.005 1.00 0.00 O ATOM 0 H GLY A 18 35.519 -0.215 1.575 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.715 0.398 2.752 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.544 -0.146 4.197 1.00 0.00 H new ATOM 255 N TRP A 19 35.021 2.125 5.096 1.00 0.00 N ATOM 256 CA TRP A 19 35.168 3.460 5.677 1.00 0.00 C ATOM 257 C TRP A 19 36.382 4.188 5.096 1.00 0.00 C ATOM 258 O TRP A 19 36.380 5.415 4.986 1.00 0.00 O ATOM 259 CB TRP A 19 35.286 3.365 7.199 1.00 0.00 C ATOM 260 CG TRP A 19 33.989 3.026 7.868 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.674 1.861 8.506 1.00 0.00 C ATOM 262 CD2 TRP A 19 32.828 3.859 7.957 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.389 1.920 8.988 1.00 0.00 N ATOM 264 CE2 TRP A 19 31.849 3.137 8.665 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.523 5.147 7.509 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.588 3.662 8.934 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.271 5.666 7.776 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.317 4.925 8.483 1.00 0.00 C ATOM 0 H TRP A 19 35.136 1.362 5.763 1.00 0.00 H new ATOM 0 HA TRP A 19 34.278 4.036 5.425 1.00 0.00 H new ATOM 0 HB2 TRP A 19 36.028 2.608 7.454 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.652 4.315 7.589 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.338 1.016 8.616 1.00 0.00 H new ATOM 0 HE1 TRP A 19 31.914 1.178 9.503 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.253 5.726 6.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 29.850 3.093 9.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.024 6.660 7.434 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.347 5.359 8.676 1.00 0.00 H new ATOM 279 N ALA A 20 37.410 3.426 4.714 1.00 0.00 N ATOM 280 CA ALA A 20 38.621 3.999 4.132 1.00 0.00 C ATOM 281 C ALA A 20 38.511 4.078 2.604 1.00 0.00 C ATOM 282 O ALA A 20 39.459 3.754 1.885 1.00 0.00 O ATOM 283 CB ALA A 20 39.837 3.176 4.541 1.00 0.00 C ATOM 0 H ALA A 20 37.425 2.410 4.798 1.00 0.00 H new ATOM 0 HA ALA A 20 38.740 5.014 4.511 1.00 0.00 H new ATOM 0 HB1 ALA A 20 40.735 3.611 4.102 1.00 0.00 H new ATOM 0 HB2 ALA A 20 39.927 3.176 5.627 1.00 0.00 H new ATOM 0 HB3 ALA A 20 39.719 2.152 4.186 1.00 0.00 H new ATOM 289 N SER A 21 37.344 4.511 2.115 1.00 0.00 N ATOM 290 CA SER A 21 37.104 4.634 0.679 1.00 0.00 C ATOM 291 C SER A 21 37.312 6.074 0.210 1.00 0.00 C ATOM 292 O SER A 21 36.715 6.989 0.816 1.00 0.00 O ATOM 293 CB SER A 21 35.684 4.165 0.335 1.00 0.00 C ATOM 294 OG SER A 21 35.360 4.450 -1.016 1.00 0.00 O ATOM 295 OXT SER A 21 38.072 6.272 -0.762 1.00 0.00 O1- ATOM 0 H SER A 21 36.551 4.782 2.697 1.00 0.00 H new ATOM 0 HA SER A 21 37.822 3.999 0.160 1.00 0.00 H new ATOM 0 HB2 SER A 21 35.600 3.093 0.513 1.00 0.00 H new ATOM 0 HB3 SER A 21 34.967 4.655 0.994 1.00 0.00 H new ATOM 0 HG SER A 21 34.451 4.139 -1.207 1.00 0.00 H new TER 301 SER A 21