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+ 132:sc= 0.0286 (180deg=-0.00443) 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= -0.194 X(o=-0.19,f=-0.19) USER MOD Single : A 21 SER OG : rot -90:sc= -0.868 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.714 7.657 2.135 1.00 0.00 N ATOM 2 CA ARG A 1 30.327 7.176 2.392 1.00 0.00 C ATOM 3 C ARG A 1 30.320 5.958 3.317 1.00 0.00 C ATOM 4 O ARG A 1 31.248 5.149 3.292 1.00 0.00 O ATOM 5 CB ARG A 1 29.671 6.821 1.051 1.00 0.00 C ATOM 6 CG ARG A 1 30.225 5.559 0.406 1.00 0.00 C ATOM 7 CD ARG A 1 30.555 5.777 -1.061 1.00 0.00 C ATOM 8 NE ARG A 1 31.999 5.782 -1.299 1.00 0.00 N ATOM 9 CZ ARG A 1 32.687 4.760 -1.820 1.00 0.00 C ATOM 10 NH1 ARG A 1 32.077 3.622 -2.150 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 33.997 4.878 -2.004 1.00 0.00 N ATOM 0 H1 ARG A 1 31.846 7.807 1.114 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.870 8.553 2.640 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.396 6.947 2.471 1.00 0.00 H new ATOM 0 HA ARG A 1 29.767 7.968 2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 1 28.599 6.698 1.204 1.00 0.00 H new ATOM 0 HB3 ARG A 1 29.801 7.656 0.362 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.122 5.242 0.938 1.00 0.00 H new ATOM 0 HG3 ARG A 1 29.497 4.753 0.500 1.00 0.00 H new ATOM 0 HD2 ARG A 1 30.091 4.992 -1.658 1.00 0.00 H new ATOM 0 HD3 ARG A 1 30.129 6.724 -1.392 1.00 0.00 H new ATOM 0 HE ARG A 1 32.517 6.624 -1.050 1.00 0.00 H new ATOM 0 HH11 ARG A 1 31.072 3.522 -2.006 1.00 0.00 H new ATOM 0 HH12 ARG A 1 32.615 2.851 -2.546 1.00 0.00 H new ATOM 0 HH21 ARG A 1 34.472 5.744 -1.748 1.00 0.00 H new ATOM 0 HH22 ARG A 1 34.528 4.103 -2.401 1.00 0.00 H new ATOM 27 N PRO A 2 29.264 5.808 4.141 1.00 0.00 N ATOM 28 CA PRO A 2 29.134 4.682 5.062 1.00 0.00 C ATOM 29 C PRO A 2 28.470 3.471 4.404 1.00 0.00 C ATOM 30 O PRO A 2 28.018 3.548 3.259 1.00 0.00 O ATOM 31 CB PRO A 2 28.241 5.253 6.163 1.00 0.00 C ATOM 32 CG PRO A 2 27.385 6.277 5.487 1.00 0.00 C ATOM 33 CD PRO A 2 28.111 6.722 4.236 1.00 0.00 C ATOM 0 HA PRO A 2 30.098 4.316 5.415 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.633 4.472 6.620 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.836 5.701 6.959 1.00 0.00 H new ATOM 0 HG2 PRO A 2 26.411 5.857 5.236 1.00 0.00 H new ATOM 0 HG3 PRO A 2 27.206 7.125 6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.471 6.648 3.357 1.00 0.00 H new ATOM 0 HD3 PRO A 2 28.432 7.761 4.310 1.00 0.00 H new ATOM 41 N PRO A 3 28.400 2.334 5.123 1.00 0.00 N ATOM 42 CA PRO A 3 27.785 1.102 4.610 1.00 0.00 C ATOM 43 C PRO A 3 26.342 1.316 4.147 1.00 0.00 C ATOM 44 O PRO A 3 25.455 1.576 4.964 1.00 0.00 O ATOM 45 CB PRO A 3 27.819 0.140 5.806 1.00 0.00 C ATOM 46 CG PRO A 3 28.128 0.984 6.997 1.00 0.00 C ATOM 47 CD PRO A 3 28.913 2.157 6.489 1.00 0.00 C ATOM 0 HA PRO A 3 28.317 0.729 3.735 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.863 -0.370 5.925 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.576 -0.631 5.666 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.212 1.312 7.489 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.702 0.422 7.734 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.751 3.046 7.099 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.985 1.958 6.495 1.00 0.00 H new ATOM 55 N PRO A 4 26.090 1.214 2.827 1.00 0.00 N ATOM 56 CA PRO A 4 24.753 1.401 2.260 1.00 0.00 C ATOM 57 C PRO A 4 23.896 0.139 2.350 1.00 0.00 C ATOM 58 O PRO A 4 24.376 -0.970 2.106 1.00 0.00 O ATOM 59 CB PRO A 4 25.049 1.746 0.806 1.00 0.00 C ATOM 60 CG PRO A 4 26.308 1.012 0.490 1.00 0.00 C ATOM 61 CD PRO A 4 27.122 0.978 1.762 1.00 0.00 C ATOM 0 HA PRO A 4 24.181 2.162 2.792 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.235 1.435 0.152 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.173 2.821 0.672 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.090 0.002 0.143 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.857 1.512 -0.308 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.626 0.021 1.893 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.893 1.748 1.769 1.00 0.00 H new ATOM 69 N SER A 5 22.622 0.322 2.702 1.00 0.00 N ATOM 70 CA SER A 5 21.665 -0.786 2.785 1.00 0.00 C ATOM 71 C SER A 5 21.609 -1.586 1.480 1.00 0.00 C ATOM 72 O SER A 5 21.602 -2.818 1.503 1.00 0.00 O ATOM 73 CB SER A 5 20.269 -0.257 3.131 1.00 0.00 C ATOM 74 OG SER A 5 20.237 0.296 4.437 1.00 0.00 O ATOM 0 H SER A 5 22.226 1.233 2.936 1.00 0.00 H new ATOM 0 HA SER A 5 22.006 -1.455 3.575 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.975 0.501 2.405 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.543 -1.066 3.058 1.00 0.00 H new ATOM 0 HG SER A 5 19.335 0.627 4.630 1.00 0.00 H new ATOM 80 N ASP A 6 21.569 -0.878 0.346 1.00 0.00 N ATOM 81 CA ASP A 6 21.400 -1.519 -0.959 1.00 0.00 C ATOM 82 C ASP A 6 22.472 -2.584 -1.191 1.00 0.00 C ATOM 83 O ASP A 6 23.655 -2.351 -0.934 1.00 0.00 O ATOM 84 CB ASP A 6 21.446 -0.477 -2.079 1.00 0.00 C ATOM 85 CG ASP A 6 20.196 0.381 -2.121 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.220 0.046 -1.415 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.193 1.388 -2.861 1.00 0.00 O1- ATOM 0 H ASP A 6 21.651 0.138 0.307 1.00 0.00 H new ATOM 0 HA ASP A 6 20.425 -2.005 -0.968 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.318 0.162 -1.941 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.569 -0.982 -3.037 1.00 0.00 H new HETATM 92 N AIB A 7 22.043 -3.753 -1.673 1.00 0.00 N HETATM 93 CA AIB A 7 22.958 -4.864 -1.891 1.00 0.00 C HETATM 94 C AIB A 7 24.066 -4.550 -2.883 1.00 0.00 C HETATM 95 O AIB A 7 25.219 -4.930 -2.668 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.712 -5.294 -0.573 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.035 -5.977 -2.421 1.00 0.00 C HETATM 0 H AIB A 7 21.072 -3.949 -1.917 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.381 -6.126 -0.792 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.291 -4.452 -0.194 1.00 0.00 H new HETATM 0 HB13 AIB A 7 22.985 -5.601 0.178 1.00 0.00 H new HETATM 0 HB21 AIB A 7 22.623 -6.872 -2.622 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.273 -6.203 -1.675 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.555 -5.644 -3.341 1.00 0.00 H new ATOM 105 N ALA A 8 23.720 -3.859 -3.975 1.00 0.00 N ATOM 106 CA ALA A 8 24.698 -3.488 -4.999 1.00 0.00 C ATOM 107 C ALA A 8 25.808 -2.614 -4.414 1.00 0.00 C ATOM 108 O ALA A 8 26.990 -2.952 -4.507 1.00 0.00 O ATOM 109 CB ALA A 8 24.014 -2.772 -6.155 1.00 0.00 C ATOM 0 H ALA A 8 22.769 -3.546 -4.171 1.00 0.00 H new ATOM 0 HA ALA A 8 25.153 -4.405 -5.374 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.756 -2.504 -6.907 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.268 -3.430 -6.600 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.527 -1.869 -5.787 1.00 0.00 H new ATOM 115 N ALA A 9 25.414 -1.496 -3.803 1.00 0.00 N ATOM 116 CA ALA A 9 26.373 -0.490 -3.355 1.00 0.00 C ATOM 117 C ALA A 9 27.238 -1.014 -2.209 1.00 0.00 C ATOM 118 O ALA A 9 28.392 -0.614 -2.068 1.00 0.00 O ATOM 119 CB ALA A 9 25.655 0.783 -2.935 1.00 0.00 C ATOM 0 H ALA A 9 24.440 -1.266 -3.608 1.00 0.00 H new ATOM 0 HA ALA A 9 27.030 -0.263 -4.194 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.386 1.521 -2.604 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.095 1.181 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 9 24.969 0.561 -2.118 1.00 0.00 H new ATOM 125 N TYR A 10 26.675 -1.914 -1.394 1.00 0.00 N ATOM 126 CA TYR A 10 27.404 -2.489 -0.262 1.00 0.00 C ATOM 127 C TYR A 10 28.646 -3.251 -0.734 1.00 0.00 C ATOM 128 O TYR A 10 29.664 -3.274 -0.039 1.00 0.00 O ATOM 129 CB TYR A 10 26.491 -3.413 0.553 1.00 0.00 C ATOM 130 CG TYR A 10 27.169 -4.021 1.763 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.387 -3.269 2.910 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.589 -5.344 1.759 1.00 0.00 C ATOM 133 CE1 TYR A 10 28.001 -3.818 4.018 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.204 -5.902 2.862 1.00 0.00 C ATOM 135 CZ TYR A 10 28.408 -5.135 3.989 1.00 0.00 C ATOM 136 OH TYR A 10 29.020 -5.687 5.090 1.00 0.00 O ATOM 0 H TYR A 10 25.720 -2.258 -1.498 1.00 0.00 H new ATOM 0 HA TYR A 10 27.732 -1.668 0.376 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.617 -2.850 0.881 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.130 -4.214 -0.092 1.00 0.00 H new ATOM 0 HD1 TYR A 10 27.071 -2.237 2.936 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.432 -5.948 0.877 1.00 0.00 H new ATOM 0 HE1 TYR A 10 28.162 -3.219 4.902 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.523 -6.933 2.842 1.00 0.00 H new ATOM 0 HH TYR A 10 29.243 -6.623 4.905 1.00 0.00 H new ATOM 146 N ALA A 11 28.561 -3.865 -1.919 1.00 0.00 N ATOM 147 CA ALA A 11 29.667 -4.652 -2.460 1.00 0.00 C ATOM 148 C ALA A 11 30.819 -3.746 -2.887 1.00 0.00 C ATOM 149 O ALA A 11 31.960 -3.941 -2.464 1.00 0.00 O ATOM 150 CB ALA A 11 29.194 -5.503 -3.630 1.00 0.00 C ATOM 0 H ALA A 11 27.737 -3.830 -2.519 1.00 0.00 H new ATOM 0 HA ALA A 11 30.029 -5.315 -1.675 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.031 -6.082 -4.020 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.409 -6.181 -3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.803 -4.856 -4.415 1.00 0.00 H new ATOM 156 N GLN A 12 30.510 -2.744 -3.716 1.00 0.00 N ATOM 157 CA GLN A 12 31.518 -1.795 -4.185 1.00 0.00 C ATOM 158 C GLN A 12 32.138 -1.047 -3.006 1.00 0.00 C ATOM 159 O GLN A 12 33.337 -0.771 -3.000 1.00 0.00 O ATOM 160 CB GLN A 12 30.903 -0.801 -5.175 1.00 0.00 C ATOM 161 CG GLN A 12 31.902 -0.237 -6.175 1.00 0.00 C ATOM 162 CD GLN A 12 32.461 -1.296 -7.107 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.725 -1.914 -7.876 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.771 -1.514 -7.043 1.00 0.00 N ATOM 0 H GLN A 12 29.571 -2.571 -4.074 1.00 0.00 H new ATOM 0 HA GLN A 12 32.302 -2.355 -4.695 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.097 -1.294 -5.719 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.455 0.022 -4.619 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.419 0.542 -6.765 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.723 0.235 -5.635 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.346 -0.980 -6.391 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.201 -2.216 -7.646 1.00 0.00 H new ATOM 173 N TRP A 13 31.309 -0.741 -2.002 1.00 0.00 N ATOM 174 CA TRP A 13 31.766 -0.046 -0.800 1.00 0.00 C ATOM 175 C TRP A 13 32.905 -0.824 -0.141 1.00 0.00 C ATOM 176 O TRP A 13 33.929 -0.245 0.220 1.00 0.00 O ATOM 177 CB TRP A 13 30.594 0.128 0.172 1.00 0.00 C ATOM 178 CG TRP A 13 30.950 0.797 1.464 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.133 2.133 1.682 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.155 0.152 2.725 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.438 2.354 3.004 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.457 1.154 3.663 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.110 -1.178 3.148 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.712 0.867 5.003 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.365 -1.463 4.476 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.662 -0.444 5.390 1.00 0.00 C ATOM 0 H TRP A 13 30.314 -0.966 -2.001 1.00 0.00 H new ATOM 0 HA TRP A 13 32.142 0.939 -1.075 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.814 0.709 -0.320 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.171 -0.853 0.390 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.050 2.902 0.928 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.621 3.265 3.426 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.880 -1.969 2.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.941 1.651 5.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.335 -2.488 4.815 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.856 -0.699 6.422 1.00 0.00 H new ATOM 197 N LEU A 14 32.729 -2.146 -0.013 1.00 0.00 N ATOM 198 CA LEU A 14 33.754 -3.010 0.574 1.00 0.00 C ATOM 199 C LEU A 14 35.019 -2.986 -0.283 1.00 0.00 C ATOM 200 O LEU A 14 36.128 -2.841 0.231 1.00 0.00 O ATOM 201 CB LEU A 14 33.251 -4.454 0.684 1.00 0.00 C ATOM 202 CG LEU A 14 32.119 -4.699 1.684 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.568 -6.106 1.512 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.603 -4.492 3.112 1.00 0.00 C ATOM 0 H LEU A 14 31.886 -2.637 -0.309 1.00 0.00 H new ATOM 0 HA LEU A 14 33.979 -2.634 1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.914 -4.776 -0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.093 -5.091 0.956 1.00 0.00 H new ATOM 0 HG LEU A 14 31.324 -3.980 1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.763 -6.271 2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.183 -6.225 0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.363 -6.832 1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.781 -4.672 3.805 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.415 -5.187 3.325 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.960 -3.469 3.230 1.00 0.00 H new ATOM 216 N ALA A 15 34.831 -3.130 -1.599 1.00 0.00 N ATOM 217 CA ALA A 15 35.938 -3.127 -2.554 1.00 0.00 C ATOM 218 C ALA A 15 36.724 -1.816 -2.499 1.00 0.00 C ATOM 219 O ALA A 15 37.942 -1.807 -2.683 1.00 0.00 O ATOM 220 CB ALA A 15 35.413 -3.370 -3.964 1.00 0.00 C ATOM 0 H ALA A 15 33.913 -3.251 -2.027 1.00 0.00 H new ATOM 0 HA ALA A 15 36.619 -3.933 -2.281 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.245 -3.366 -4.668 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.909 -4.336 -4.003 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.708 -2.582 -4.231 1.00 0.00 H new ATOM 226 N ASP A 16 36.017 -0.713 -2.242 1.00 0.00 N ATOM 227 CA ASP A 16 36.642 0.608 -2.159 1.00 0.00 C ATOM 228 C ASP A 16 37.406 0.803 -0.841 1.00 0.00 C ATOM 229 O ASP A 16 38.109 1.802 -0.675 1.00 0.00 O ATOM 230 CB ASP A 16 35.580 1.703 -2.308 1.00 0.00 C ATOM 231 CG ASP A 16 35.297 2.049 -3.758 1.00 0.00 C ATOM 232 OD1 ASP A 16 36.142 2.725 -4.383 1.00 0.00 O ATOM 233 OD2 ASP A 16 34.229 1.650 -4.266 1.00 0.00 O1- ATOM 0 H ASP A 16 35.009 -0.709 -2.088 1.00 0.00 H new ATOM 0 HA ASP A 16 37.362 0.679 -2.974 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.657 1.376 -1.830 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.911 2.599 -1.783 1.00 0.00 H new HETATM 238 N DAL A 17 37.268 -0.147 0.092 1.00 0.00 N HETATM 239 CA DAL A 17 37.948 -0.063 1.384 1.00 0.00 C HETATM 240 CB DAL A 17 38.782 -1.315 1.617 1.00 0.00 C HETATM 241 C DAL A 17 36.960 0.140 2.541 1.00 0.00 C HETATM 242 O DAL A 17 37.354 0.097 3.710 1.00 0.00 O HETATM 0 HB3 DAL A 17 38.133 -2.191 1.610 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.526 -1.409 0.826 1.00 0.00 H new HETATM 0 HB1 DAL A 17 39.285 -1.243 2.582 1.00 0.00 H new HETATM 0 HA DAL A 17 38.602 0.809 1.357 1.00 0.00 H new ATOM 248 N GLY A 18 35.680 0.359 2.218 1.00 0.00 N ATOM 249 CA GLY A 18 34.672 0.563 3.242 1.00 0.00 C ATOM 250 C GLY A 18 34.898 1.838 4.033 1.00 0.00 C ATOM 251 O GLY A 18 34.755 2.939 3.497 1.00 0.00 O ATOM 0 H GLY A 18 35.328 0.398 1.261 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.687 0.598 2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.673 -0.288 3.923 1.00 0.00 H new ATOM 255 N TRP A 19 35.257 1.690 5.309 1.00 0.00 N ATOM 256 CA TRP A 19 35.511 2.841 6.175 1.00 0.00 C ATOM 257 C TRP A 19 36.828 3.529 5.808 1.00 0.00 C ATOM 258 O TRP A 19 36.950 4.749 5.929 1.00 0.00 O ATOM 259 CB TRP A 19 35.534 2.409 7.643 1.00 0.00 C ATOM 260 CG TRP A 19 34.180 2.047 8.174 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.765 0.817 8.593 1.00 0.00 C ATOM 262 CD2 TRP A 19 33.059 2.925 8.334 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.456 0.875 9.008 1.00 0.00 N ATOM 264 CE2 TRP A 19 32.001 2.160 8.859 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.849 4.286 8.088 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.753 2.710 9.141 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.610 4.829 8.369 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.577 4.043 8.890 1.00 0.00 C ATOM 0 H TRP A 19 35.378 0.786 5.765 1.00 0.00 H new ATOM 0 HA TRP A 19 34.701 3.556 6.028 1.00 0.00 H new ATOM 0 HB2 TRP A 19 36.201 1.554 7.753 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.950 3.216 8.246 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.376 -0.073 8.598 1.00 0.00 H new ATOM 0 HE1 TRP A 19 31.912 0.091 9.368 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.641 4.901 7.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 29.953 2.106 9.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.436 5.879 8.183 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.620 4.498 9.099 1.00 0.00 H new ATOM 279 N ALA A 20 37.806 2.742 5.349 1.00 0.00 N ATOM 280 CA ALA A 20 39.106 3.278 4.956 1.00 0.00 C ATOM 281 C ALA A 20 39.160 3.541 3.447 1.00 0.00 C ATOM 282 O ALA A 20 40.168 3.258 2.793 1.00 0.00 O ATOM 283 CB ALA A 20 40.215 2.322 5.373 1.00 0.00 C ATOM 0 H ALA A 20 37.719 1.731 5.242 1.00 0.00 H new ATOM 0 HA ALA A 20 39.252 4.230 5.466 1.00 0.00 H new ATOM 0 HB1 ALA A 20 41.180 2.732 5.075 1.00 0.00 H new ATOM 0 HB2 ALA A 20 40.195 2.191 6.455 1.00 0.00 H new ATOM 0 HB3 ALA A 20 40.065 1.357 4.888 1.00 0.00 H new ATOM 289 N SER A 21 38.071 4.085 2.898 1.00 0.00 N ATOM 290 CA SER A 21 37.994 4.386 1.472 1.00 0.00 C ATOM 291 C SER A 21 38.323 5.854 1.206 1.00 0.00 C ATOM 292 O SER A 21 37.675 6.731 1.819 1.00 0.00 O ATOM 293 CB SER A 21 36.599 4.051 0.931 1.00 0.00 C ATOM 294 OG SER A 21 36.509 4.321 -0.457 1.00 0.00 O ATOM 295 OXT SER A 21 39.231 6.116 0.389 1.00 0.00 O1- ATOM 0 H SER A 21 37.230 4.325 3.423 1.00 0.00 H new ATOM 0 HA SER A 21 38.731 3.771 0.955 1.00 0.00 H new ATOM 0 HB2 SER A 21 36.378 3.000 1.115 1.00 0.00 H new ATOM 0 HB3 SER A 21 35.849 4.633 1.467 1.00 0.00 H new ATOM 0 HG SER A 21 36.208 5.244 -0.592 1.00 0.00 H new TER 301 SER A 21