USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, 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 NoAdj-H: A 17 DAL H : A 17 DAL N : A 16 ASP C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 171:sc=-0.00221 (180deg=-0.123) 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= 0.448 X(o=0.45,f=-0.0045) USER MOD Single : A 21 SER OG : rot -170:sc= -0.0185 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.596 7.542 2.002 1.00 0.00 N ATOM 2 CA ARG A 1 30.181 7.100 2.152 1.00 0.00 C ATOM 3 C ARG A 1 30.075 5.870 3.057 1.00 0.00 C ATOM 4 O ARG A 1 30.705 4.846 2.790 1.00 0.00 O ATOM 5 CB ARG A 1 29.607 6.785 0.764 1.00 0.00 C ATOM 6 CG ARG A 1 30.458 5.826 -0.058 1.00 0.00 C ATOM 7 CD ARG A 1 29.717 5.352 -1.301 1.00 0.00 C ATOM 8 NE ARG A 1 30.554 4.522 -2.172 1.00 0.00 N ATOM 9 CZ ARG A 1 30.421 3.198 -2.314 1.00 0.00 C ATOM 10 NH1 ARG A 1 29.486 2.528 -1.641 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 31.229 2.539 -3.138 1.00 0.00 N ATOM 0 H1 ARG A 1 31.654 8.277 1.268 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.937 7.927 2.906 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.186 6.731 1.727 1.00 0.00 H new ATOM 0 HA ARG A 1 29.610 7.903 2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 1 28.611 6.359 0.883 1.00 0.00 H new ATOM 0 HB3 ARG A 1 29.491 7.717 0.210 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.385 6.319 -0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.734 4.967 0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 1 28.836 4.784 -1.000 1.00 0.00 H new ATOM 0 HD3 ARG A 1 29.363 6.218 -1.861 1.00 0.00 H new ATOM 0 HE ARG A 1 31.289 4.985 -2.707 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.860 3.024 -1.007 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.397 1.519 -1.760 1.00 0.00 H new ATOM 0 HH21 ARG A 1 31.947 3.042 -3.659 1.00 0.00 H new ATOM 0 HH22 ARG A 1 31.131 1.530 -3.249 1.00 0.00 H new ATOM 27 N PRO A 2 29.273 5.950 4.142 1.00 0.00 N ATOM 28 CA PRO A 2 29.094 4.827 5.075 1.00 0.00 C ATOM 29 C PRO A 2 28.463 3.607 4.397 1.00 0.00 C ATOM 30 O PRO A 2 27.953 3.705 3.279 1.00 0.00 O ATOM 31 CB PRO A 2 28.148 5.379 6.151 1.00 0.00 C ATOM 32 CG PRO A 2 28.171 6.861 5.985 1.00 0.00 C ATOM 33 CD PRO A 2 28.487 7.128 4.542 1.00 0.00 C ATOM 0 HA PRO A 2 30.049 4.483 5.471 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.139 4.986 6.024 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.479 5.091 7.149 1.00 0.00 H new ATOM 0 HG2 PRO A 2 27.209 7.296 6.258 1.00 0.00 H new ATOM 0 HG3 PRO A 2 28.921 7.312 6.635 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.581 7.229 3.944 1.00 0.00 H new ATOM 0 HD3 PRO A 2 29.054 8.051 4.419 1.00 0.00 H new ATOM 41 N PRO A 3 28.488 2.437 5.070 1.00 0.00 N ATOM 42 CA PRO A 3 27.916 1.194 4.531 1.00 0.00 C ATOM 43 C PRO A 3 26.453 1.357 4.118 1.00 0.00 C ATOM 44 O PRO A 3 25.582 1.573 4.964 1.00 0.00 O ATOM 45 CB PRO A 3 28.029 0.197 5.693 1.00 0.00 C ATOM 46 CG PRO A 3 28.356 1.011 6.900 1.00 0.00 C ATOM 47 CD PRO A 3 29.073 2.232 6.403 1.00 0.00 C ATOM 0 HA PRO A 3 28.438 0.874 3.629 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.096 -0.349 5.831 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.806 -0.543 5.499 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.450 1.285 7.441 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.982 0.447 7.591 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.907 3.091 7.053 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.150 2.075 6.351 1.00 0.00 H new ATOM 55 N PRO A 4 26.163 1.260 2.806 1.00 0.00 N ATOM 56 CA PRO A 4 24.804 1.398 2.284 1.00 0.00 C ATOM 57 C PRO A 4 24.000 0.103 2.388 1.00 0.00 C ATOM 58 O PRO A 4 24.511 -0.984 2.107 1.00 0.00 O ATOM 59 CB PRO A 4 25.038 1.770 0.824 1.00 0.00 C ATOM 60 CG PRO A 4 26.326 1.107 0.466 1.00 0.00 C ATOM 61 CD PRO A 4 27.154 1.063 1.729 1.00 0.00 C ATOM 0 HA PRO A 4 24.220 2.130 2.842 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.223 1.420 0.191 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.100 2.851 0.696 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.151 0.102 0.082 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.843 1.662 -0.317 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.674 0.111 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.914 1.844 1.737 1.00 0.00 H new ATOM 69 N SER A 5 22.736 0.230 2.795 1.00 0.00 N ATOM 70 CA SER A 5 21.839 -0.919 2.934 1.00 0.00 C ATOM 71 C SER A 5 21.762 -1.736 1.639 1.00 0.00 C ATOM 72 O SER A 5 21.977 -2.949 1.653 1.00 0.00 O ATOM 73 CB SER A 5 20.435 -0.455 3.337 1.00 0.00 C ATOM 74 OG SER A 5 20.433 0.101 4.642 1.00 0.00 O ATOM 0 H SER A 5 22.308 1.124 3.036 1.00 0.00 H new ATOM 0 HA SER A 5 22.248 -1.560 3.716 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.075 0.286 2.623 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.745 -1.298 3.297 1.00 0.00 H new ATOM 0 HG SER A 5 19.526 0.390 4.873 1.00 0.00 H new ATOM 80 N ASP A 6 21.455 -1.064 0.527 1.00 0.00 N ATOM 81 CA ASP A 6 21.374 -1.722 -0.779 1.00 0.00 C ATOM 82 C ASP A 6 22.581 -2.630 -1.015 1.00 0.00 C ATOM 83 O ASP A 6 23.734 -2.262 -0.782 1.00 0.00 O ATOM 84 CB ASP A 6 21.270 -0.682 -1.898 1.00 0.00 C ATOM 85 CG ASP A 6 21.012 -1.313 -3.253 1.00 0.00 C ATOM 86 OD1 ASP A 6 20.962 -2.559 -3.329 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.862 -0.560 -4.238 1.00 0.00 O1- ATOM 0 H ASP A 6 21.258 -0.063 0.505 1.00 0.00 H new ATOM 0 HA ASP A 6 20.476 -2.340 -0.787 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.466 0.017 -1.667 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.193 -0.104 -1.940 1.00 0.00 H new HETATM 92 N AIB A 7 22.278 -3.846 -1.478 1.00 0.00 N HETATM 93 CA AIB A 7 23.303 -4.848 -1.740 1.00 0.00 C HETATM 94 C AIB A 7 24.325 -4.415 -2.779 1.00 0.00 C HETATM 95 O AIB A 7 25.517 -4.690 -2.629 1.00 0.00 O HETATM 96 CB1 AIB A 7 24.024 -5.172 -0.378 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.611 -6.092 -2.326 1.00 0.00 C HETATM 0 H AIB A 7 21.327 -4.156 -1.678 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.798 -5.921 -0.545 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.478 -4.264 0.019 1.00 0.00 H new HETATM 0 HB13 AIB A 7 23.296 -5.556 0.337 1.00 0.00 H new HETATM 0 HB21 AIB A 7 23.357 -6.860 -2.532 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.884 -6.475 -1.610 1.00 0.00 H new HETATM 0 HB23 AIB A 7 22.102 -5.823 -3.251 1.00 0.00 H new ATOM 105 N ALA A 8 23.860 -3.739 -3.838 1.00 0.00 N ATOM 106 CA ALA A 8 24.709 -3.288 -4.942 1.00 0.00 C ATOM 107 C ALA A 8 25.840 -2.390 -4.444 1.00 0.00 C ATOM 108 O ALA A 8 27.019 -2.675 -4.677 1.00 0.00 O ATOM 109 CB ALA A 8 23.877 -2.565 -5.992 1.00 0.00 C ATOM 0 H ALA A 8 22.877 -3.489 -3.951 1.00 0.00 H new ATOM 0 HA ALA A 8 25.160 -4.169 -5.398 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.524 -2.236 -6.806 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.117 -3.241 -6.383 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.394 -1.699 -5.540 1.00 0.00 H new ATOM 115 N ALA A 9 25.477 -1.310 -3.751 1.00 0.00 N ATOM 116 CA ALA A 9 26.459 -0.339 -3.275 1.00 0.00 C ATOM 117 C ALA A 9 27.300 -0.913 -2.133 1.00 0.00 C ATOM 118 O ALA A 9 28.454 -0.509 -1.989 1.00 0.00 O ATOM 119 CB ALA A 9 25.772 0.946 -2.834 1.00 0.00 C ATOM 0 H ALA A 9 24.512 -1.087 -3.508 1.00 0.00 H new ATOM 0 HA ALA A 9 27.129 -0.110 -4.104 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.520 1.657 -2.483 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.230 1.376 -3.676 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.073 0.726 -2.027 1.00 0.00 H new ATOM 125 N TYR A 10 26.747 -1.837 -1.337 1.00 0.00 N ATOM 126 CA TYR A 10 27.509 -2.414 -0.230 1.00 0.00 C ATOM 127 C TYR A 10 28.711 -3.212 -0.748 1.00 0.00 C ATOM 128 O TYR A 10 29.772 -3.235 -0.122 1.00 0.00 O ATOM 129 CB TYR A 10 26.615 -3.311 0.637 1.00 0.00 C ATOM 130 CG TYR A 10 27.211 -3.624 1.993 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.240 -2.668 3.000 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.748 -4.877 2.262 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.788 -2.951 4.237 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.298 -5.166 3.497 1.00 0.00 C ATOM 135 CZ TYR A 10 28.314 -4.201 4.480 1.00 0.00 C ATOM 136 OH TYR A 10 28.861 -4.487 5.710 1.00 0.00 O ATOM 0 H TYR A 10 25.796 -2.193 -1.437 1.00 0.00 H new ATOM 0 HA TYR A 10 27.879 -1.592 0.383 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.650 -2.823 0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.427 -4.245 0.107 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.828 -1.687 2.814 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.736 -5.637 1.495 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.804 -2.196 5.009 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.713 -6.144 3.690 1.00 0.00 H new ATOM 0 HH TYR A 10 29.186 -5.412 5.717 1.00 0.00 H new ATOM 146 N ALA A 11 28.533 -3.857 -1.903 1.00 0.00 N ATOM 147 CA ALA A 11 29.625 -4.643 -2.474 1.00 0.00 C ATOM 148 C ALA A 11 30.774 -3.736 -2.907 1.00 0.00 C ATOM 149 O ALA A 11 31.918 -3.936 -2.496 1.00 0.00 O ATOM 150 CB ALA A 11 29.129 -5.472 -3.649 1.00 0.00 C ATOM 0 H ALA A 11 27.670 -3.852 -2.447 1.00 0.00 H new ATOM 0 HA ALA A 11 29.995 -5.321 -1.705 1.00 0.00 H new ATOM 0 HB1 ALA A 11 29.956 -6.050 -4.061 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.345 -6.150 -3.311 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.730 -4.811 -4.418 1.00 0.00 H new ATOM 156 N GLN A 12 30.455 -2.726 -3.724 1.00 0.00 N ATOM 157 CA GLN A 12 31.460 -1.773 -4.195 1.00 0.00 C ATOM 158 C GLN A 12 32.090 -1.042 -3.009 1.00 0.00 C ATOM 159 O GLN A 12 33.283 -0.735 -3.021 1.00 0.00 O ATOM 160 CB GLN A 12 30.835 -0.770 -5.170 1.00 0.00 C ATOM 161 CG GLN A 12 31.809 -0.222 -6.205 1.00 0.00 C ATOM 162 CD GLN A 12 32.322 1.162 -5.854 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.701 2.170 -6.190 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.462 1.217 -5.173 1.00 0.00 N ATOM 0 H GLN A 12 29.512 -2.550 -4.070 1.00 0.00 H new ATOM 0 HA GLN A 12 32.240 -2.323 -4.722 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.004 -1.251 -5.687 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.419 0.062 -4.602 1.00 0.00 H new ATOM 0 HG2 GLN A 12 32.654 -0.904 -6.300 1.00 0.00 H new ATOM 0 HG3 GLN A 12 31.317 -0.187 -7.177 1.00 0.00 H new ATOM 0 HE21 GLN A 12 33.944 0.356 -4.915 1.00 0.00 H new ATOM 0 HE22 GLN A 12 33.855 2.120 -4.908 1.00 0.00 H new ATOM 173 N TRP A 13 31.278 -0.788 -1.977 1.00 0.00 N ATOM 174 CA TRP A 13 31.742 -0.118 -0.764 1.00 0.00 C ATOM 175 C TRP A 13 32.914 -0.891 -0.155 1.00 0.00 C ATOM 176 O TRP A 13 33.948 -0.306 0.169 1.00 0.00 O ATOM 177 CB TRP A 13 30.592 -0.015 0.242 1.00 0.00 C ATOM 178 CG TRP A 13 30.956 0.670 1.524 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.101 2.011 1.729 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.211 0.040 2.781 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.436 2.251 3.043 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.508 1.055 3.707 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.215 -1.289 3.211 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.808 0.782 5.039 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.512 -1.560 4.533 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.805 -0.528 5.436 1.00 0.00 C ATOM 0 H TRP A 13 30.290 -1.040 -1.961 1.00 0.00 H new ATOM 0 HA TRP A 13 32.081 0.887 -1.016 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.765 0.523 -0.222 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.232 -1.018 0.469 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.972 2.771 0.973 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.603 3.169 3.455 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.990 -2.090 2.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 32.035 1.576 5.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.519 -2.584 4.877 1.00 0.00 H new ATOM 0 HH2 TRP A 13 32.032 -0.771 6.463 1.00 0.00 H new ATOM 197 N LEU A 14 32.745 -2.211 -0.029 1.00 0.00 N ATOM 198 CA LEU A 14 33.789 -3.078 0.516 1.00 0.00 C ATOM 199 C LEU A 14 35.037 -3.032 -0.366 1.00 0.00 C ATOM 200 O LEU A 14 36.161 -2.960 0.134 1.00 0.00 O ATOM 201 CB LEU A 14 33.294 -4.526 0.609 1.00 0.00 C ATOM 202 CG LEU A 14 32.175 -4.792 1.618 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.600 -6.183 1.407 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.687 -4.640 3.044 1.00 0.00 C ATOM 0 H LEU A 14 31.892 -2.701 -0.298 1.00 0.00 H new ATOM 0 HA LEU A 14 34.037 -2.717 1.514 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.947 -4.834 -0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.142 -5.163 0.861 1.00 0.00 H new ATOM 0 HG LEU A 14 31.386 -4.057 1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.805 -6.361 2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.196 -6.261 0.397 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.386 -6.926 1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.875 -4.834 3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.494 -5.351 3.219 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.059 -3.626 3.191 1.00 0.00 H new ATOM 216 N ALA A 15 34.820 -3.076 -1.683 1.00 0.00 N ATOM 217 CA ALA A 15 35.911 -3.043 -2.659 1.00 0.00 C ATOM 218 C ALA A 15 36.717 -1.745 -2.570 1.00 0.00 C ATOM 219 O ALA A 15 37.925 -1.743 -2.808 1.00 0.00 O ATOM 220 CB ALA A 15 35.357 -3.225 -4.067 1.00 0.00 C ATOM 0 H ALA A 15 33.891 -3.135 -2.100 1.00 0.00 H new ATOM 0 HA ALA A 15 36.588 -3.865 -2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.176 -3.199 -4.786 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.844 -4.185 -4.135 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.654 -2.422 -4.288 1.00 0.00 H new ATOM 226 N ASP A 16 36.043 -0.644 -2.230 1.00 0.00 N ATOM 227 CA ASP A 16 36.701 0.659 -2.115 1.00 0.00 C ATOM 228 C ASP A 16 37.450 0.809 -0.781 1.00 0.00 C ATOM 229 O ASP A 16 38.151 1.802 -0.574 1.00 0.00 O ATOM 230 CB ASP A 16 35.677 1.792 -2.265 1.00 0.00 C ATOM 231 CG ASP A 16 36.147 2.883 -3.211 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.277 3.387 -3.026 1.00 0.00 O ATOM 233 OD2 ASP A 16 35.386 3.236 -4.134 1.00 0.00 O1- ATOM 0 H ASP A 16 35.043 -0.629 -2.030 1.00 0.00 H new ATOM 0 HA ASP A 16 37.434 0.722 -2.920 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.736 1.380 -2.630 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.476 2.227 -1.286 1.00 0.00 H new HETATM 238 N DAL A 17 37.305 -0.171 0.116 1.00 0.00 N HETATM 239 CA DAL A 17 37.974 -0.130 1.417 1.00 0.00 C HETATM 240 CB DAL A 17 38.756 -1.417 1.641 1.00 0.00 C HETATM 241 C DAL A 17 36.984 0.097 2.569 1.00 0.00 C HETATM 242 O DAL A 17 37.378 0.084 3.736 1.00 0.00 O HETATM 0 HB3 DAL A 17 38.074 -2.267 1.616 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.504 -1.529 0.857 1.00 0.00 H new HETATM 0 HB1 DAL A 17 39.251 -1.378 2.611 1.00 0.00 H new HETATM 0 HA DAL A 17 38.660 0.717 1.407 1.00 0.00 H new ATOM 248 N GLY A 18 35.703 0.308 2.240 1.00 0.00 N ATOM 249 CA GLY A 18 34.694 0.534 3.259 1.00 0.00 C ATOM 250 C GLY A 18 34.901 1.837 4.009 1.00 0.00 C ATOM 251 O GLY A 18 34.766 2.916 3.430 1.00 0.00 O ATOM 0 H GLY A 18 35.352 0.325 1.282 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.708 0.540 2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.707 -0.294 3.967 1.00 0.00 H new ATOM 255 N TRP A 19 35.235 1.738 5.297 1.00 0.00 N ATOM 256 CA TRP A 19 35.467 2.921 6.125 1.00 0.00 C ATOM 257 C TRP A 19 36.773 3.612 5.735 1.00 0.00 C ATOM 258 O TRP A 19 36.867 4.840 5.772 1.00 0.00 O ATOM 259 CB TRP A 19 35.496 2.543 7.608 1.00 0.00 C ATOM 260 CG TRP A 19 34.143 2.211 8.162 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.729 1.002 8.641 1.00 0.00 C ATOM 262 CD2 TRP A 19 33.026 3.099 8.291 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.425 1.083 9.064 1.00 0.00 N ATOM 264 CE2 TRP A 19 31.971 2.361 8.860 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.816 4.446 7.984 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.727 2.924 9.126 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.579 5.004 8.249 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.549 4.245 8.816 1.00 0.00 C ATOM 0 H TRP A 19 35.351 0.852 5.788 1.00 0.00 H new ATOM 0 HA TRP A 19 34.644 3.616 5.955 1.00 0.00 H new ATOM 0 HB2 TRP A 19 36.157 1.687 7.745 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.922 3.369 8.178 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.338 0.111 8.682 1.00 0.00 H new ATOM 0 HE1 TRP A 19 31.883 0.318 9.465 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.605 5.040 7.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 29.930 2.339 9.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.405 6.044 8.014 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.595 4.711 9.013 1.00 0.00 H new ATOM 279 N ALA A 20 37.777 2.817 5.350 1.00 0.00 N ATOM 280 CA ALA A 20 39.072 3.354 4.940 1.00 0.00 C ATOM 281 C ALA A 20 39.122 3.565 3.424 1.00 0.00 C ATOM 282 O ALA A 20 40.121 3.250 2.774 1.00 0.00 O ATOM 283 CB ALA A 20 40.192 2.423 5.389 1.00 0.00 C ATOM 0 H ALA A 20 37.714 1.800 5.315 1.00 0.00 H new ATOM 0 HA ALA A 20 39.209 4.324 5.418 1.00 0.00 H new ATOM 0 HB1 ALA A 20 41.153 2.833 5.078 1.00 0.00 H new ATOM 0 HB2 ALA A 20 40.173 2.328 6.475 1.00 0.00 H new ATOM 0 HB3 ALA A 20 40.053 1.441 4.936 1.00 0.00 H new ATOM 289 N SER A 21 38.035 4.103 2.865 1.00 0.00 N ATOM 290 CA SER A 21 37.951 4.359 1.429 1.00 0.00 C ATOM 291 C SER A 21 38.334 5.803 1.108 1.00 0.00 C ATOM 292 O SER A 21 37.747 6.724 1.718 1.00 0.00 O ATOM 293 CB SER A 21 36.535 4.058 0.918 1.00 0.00 C ATOM 294 OG SER A 21 36.395 4.424 -0.446 1.00 0.00 O ATOM 295 OXT SER A 21 39.220 5.999 0.251 1.00 0.00 O1- ATOM 0 H SER A 21 37.201 4.369 3.388 1.00 0.00 H new ATOM 0 HA SER A 21 38.657 3.700 0.924 1.00 0.00 H new ATOM 0 HB2 SER A 21 36.321 2.996 1.036 1.00 0.00 H new ATOM 0 HB3 SER A 21 35.805 4.600 1.520 1.00 0.00 H new ATOM 0 HG SER A 21 35.451 4.372 -0.703 1.00 0.00 H new TER 301 SER A 21