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+ 145:sc=7.51e-05 (180deg=-0.0938) 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= -0.181 X(o=-0.18,f=-0.18) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0641 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.942 8.053 2.058 1.00 0.00 N ATOM 2 CA ARG A 1 30.555 7.514 2.002 1.00 0.00 C ATOM 3 C ARG A 1 30.365 6.364 2.993 1.00 0.00 C ATOM 4 O ARG A 1 31.229 5.495 3.119 1.00 0.00 O ATOM 5 CB ARG A 1 30.260 7.038 0.573 1.00 0.00 C ATOM 6 CG ARG A 1 31.280 6.049 0.028 1.00 0.00 C ATOM 7 CD ARG A 1 30.817 5.440 -1.287 1.00 0.00 C ATOM 8 NE ARG A 1 31.940 5.031 -2.130 1.00 0.00 N ATOM 9 CZ ARG A 1 32.663 5.871 -2.878 1.00 0.00 C ATOM 10 NH1 ARG A 1 32.389 7.174 -2.889 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 33.663 5.406 -3.618 1.00 0.00 N ATOM 0 H1 ARG A 1 32.239 8.346 1.105 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.970 8.873 2.697 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.587 7.317 2.410 1.00 0.00 H new ATOM 0 HA ARG A 1 29.859 8.306 2.280 1.00 0.00 H new ATOM 0 HB2 ARG A 1 29.273 6.576 0.551 1.00 0.00 H new ATOM 0 HB3 ARG A 1 30.221 7.905 -0.087 1.00 0.00 H new ATOM 0 HG2 ARG A 1 32.235 6.553 -0.119 1.00 0.00 H new ATOM 0 HG3 ARG A 1 31.447 5.257 0.758 1.00 0.00 H new ATOM 0 HD2 ARG A 1 30.184 4.576 -1.083 1.00 0.00 H new ATOM 0 HD3 ARG A 1 30.205 6.164 -1.825 1.00 0.00 H new ATOM 0 HE ARG A 1 32.187 4.042 -2.148 1.00 0.00 H new ATOM 0 HH11 ARG A 1 31.622 7.539 -2.324 1.00 0.00 H new ATOM 0 HH12 ARG A 1 32.946 7.807 -3.463 1.00 0.00 H new ATOM 0 HH21 ARG A 1 33.879 4.409 -3.615 1.00 0.00 H new ATOM 0 HH22 ARG A 1 34.215 6.046 -4.189 1.00 0.00 H new ATOM 27 N PRO A 2 29.226 6.348 3.714 1.00 0.00 N ATOM 28 CA PRO A 2 28.923 5.306 4.696 1.00 0.00 C ATOM 29 C PRO A 2 28.285 4.068 4.061 1.00 0.00 C ATOM 30 O PRO A 2 27.770 4.133 2.942 1.00 0.00 O ATOM 31 CB PRO A 2 27.927 6.004 5.621 1.00 0.00 C ATOM 32 CG PRO A 2 27.192 6.954 4.735 1.00 0.00 C ATOM 33 CD PRO A 2 28.146 7.352 3.634 1.00 0.00 C ATOM 0 HA PRO A 2 29.817 4.932 5.195 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.248 5.288 6.085 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.437 6.529 6.429 1.00 0.00 H new ATOM 0 HG2 PRO A 2 26.299 6.485 4.322 1.00 0.00 H new ATOM 0 HG3 PRO A 2 26.862 7.829 5.296 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.659 7.337 2.659 1.00 0.00 H new ATOM 0 HD3 PRO A 2 28.528 8.362 3.783 1.00 0.00 H new ATOM 41 N PRO A 3 28.307 2.923 4.776 1.00 0.00 N ATOM 42 CA PRO A 3 27.723 1.670 4.283 1.00 0.00 C ATOM 43 C PRO A 3 26.303 1.868 3.742 1.00 0.00 C ATOM 44 O PRO A 3 25.399 2.256 4.484 1.00 0.00 O ATOM 45 CB PRO A 3 27.690 0.767 5.518 1.00 0.00 C ATOM 46 CG PRO A 3 28.702 1.321 6.462 1.00 0.00 C ATOM 47 CD PRO A 3 28.904 2.773 6.116 1.00 0.00 C ATOM 0 HA PRO A 3 28.300 1.258 3.455 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.698 0.761 5.970 1.00 0.00 H new ATOM 0 HB3 PRO A 3 27.927 -0.264 5.254 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.361 1.217 7.492 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.641 0.774 6.380 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.418 3.425 6.842 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.962 3.036 6.110 1.00 0.00 H new ATOM 55 N PRO A 4 26.090 1.610 2.436 1.00 0.00 N ATOM 56 CA PRO A 4 24.777 1.769 1.805 1.00 0.00 C ATOM 57 C PRO A 4 23.851 0.577 2.057 1.00 0.00 C ATOM 58 O PRO A 4 24.307 -0.561 2.175 1.00 0.00 O ATOM 59 CB PRO A 4 25.126 1.883 0.324 1.00 0.00 C ATOM 60 CG PRO A 4 26.368 1.072 0.162 1.00 0.00 C ATOM 61 CD PRO A 4 27.145 1.210 1.447 1.00 0.00 C ATOM 0 HA PRO A 4 24.230 2.625 2.200 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.320 1.502 -0.303 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.291 2.921 0.035 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.126 0.027 -0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.955 1.427 -0.685 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.629 0.275 1.729 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.929 1.963 1.366 1.00 0.00 H new ATOM 69 N SER A 5 22.546 0.853 2.143 1.00 0.00 N ATOM 70 CA SER A 5 21.541 -0.191 2.370 1.00 0.00 C ATOM 71 C SER A 5 21.555 -1.240 1.255 1.00 0.00 C ATOM 72 O SER A 5 21.648 -2.438 1.525 1.00 0.00 O ATOM 73 CB SER A 5 20.143 0.428 2.486 1.00 0.00 C ATOM 74 OG SER A 5 20.034 1.243 3.640 1.00 0.00 O ATOM 0 H SER A 5 22.160 1.793 2.059 1.00 0.00 H new ATOM 0 HA SER A 5 21.793 -0.690 3.306 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.932 1.023 1.597 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.395 -0.364 2.525 1.00 0.00 H new ATOM 0 HG SER A 5 19.133 1.625 3.687 1.00 0.00 H new ATOM 80 N ASP A 6 21.459 -0.777 0.004 1.00 0.00 N ATOM 81 CA ASP A 6 21.387 -1.672 -1.157 1.00 0.00 C ATOM 82 C ASP A 6 22.463 -2.758 -1.095 1.00 0.00 C ATOM 83 O ASP A 6 23.544 -2.541 -0.548 1.00 0.00 O ATOM 84 CB ASP A 6 21.528 -0.873 -2.462 1.00 0.00 C ATOM 85 CG ASP A 6 20.305 -0.028 -2.774 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.268 -0.209 -2.104 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.385 0.814 -3.692 1.00 0.00 O1- ATOM 0 H ASP A 6 21.429 0.215 -0.231 1.00 0.00 H new ATOM 0 HA ASP A 6 20.411 -2.157 -1.137 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.402 -0.226 -2.393 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.707 -1.563 -3.287 1.00 0.00 H new HETATM 92 N AIB A 7 22.154 -3.927 -1.658 1.00 0.00 N HETATM 93 CA AIB A 7 23.072 -5.054 -1.598 1.00 0.00 C HETATM 94 C AIB A 7 24.260 -4.908 -2.535 1.00 0.00 C HETATM 95 O AIB A 7 25.384 -5.263 -2.175 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.699 -5.236 -0.159 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.200 -6.258 -2.001 1.00 0.00 C HETATM 0 H AIB A 7 21.283 -4.113 -2.155 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.377 -6.089 -0.163 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.250 -4.336 0.114 1.00 0.00 H new HETATM 0 HB13 AIB A 7 22.903 -5.409 0.565 1.00 0.00 H new HETATM 0 HB21 AIB A 7 22.804 -7.165 -1.987 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.374 -6.361 -1.297 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.804 -6.101 -3.004 1.00 0.00 H new ATOM 105 N ALA A 8 24.013 -4.390 -3.742 1.00 0.00 N ATOM 106 CA ALA A 8 25.067 -4.223 -4.745 1.00 0.00 C ATOM 107 C ALA A 8 26.171 -3.288 -4.253 1.00 0.00 C ATOM 108 O ALA A 8 27.345 -3.661 -4.233 1.00 0.00 O ATOM 109 CB ALA A 8 24.480 -3.704 -6.052 1.00 0.00 C ATOM 0 H ALA A 8 23.091 -4.079 -4.048 1.00 0.00 H new ATOM 0 HA ALA A 8 25.514 -5.202 -4.919 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.276 -3.585 -6.787 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.743 -4.414 -6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 8 24.000 -2.741 -5.878 1.00 0.00 H new ATOM 115 N ALA A 9 25.788 -2.070 -3.860 1.00 0.00 N ATOM 116 CA ALA A 9 26.759 -1.049 -3.478 1.00 0.00 C ATOM 117 C ALA A 9 27.501 -1.426 -2.193 1.00 0.00 C ATOM 118 O ALA A 9 28.660 -1.052 -2.015 1.00 0.00 O ATOM 119 CB ALA A 9 26.078 0.305 -3.328 1.00 0.00 C ATOM 0 H ALA A 9 24.815 -1.771 -3.799 1.00 0.00 H new ATOM 0 HA ALA A 9 27.499 -0.982 -4.275 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.817 1.054 -3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.620 0.589 -4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.309 0.242 -2.558 1.00 0.00 H new ATOM 125 N TYR A 10 26.833 -2.172 -1.306 1.00 0.00 N ATOM 126 CA TYR A 10 27.433 -2.582 -0.034 1.00 0.00 C ATOM 127 C TYR A 10 28.694 -3.424 -0.267 1.00 0.00 C ATOM 128 O TYR A 10 29.658 -3.330 0.495 1.00 0.00 O ATOM 129 CB TYR A 10 26.413 -3.367 0.806 1.00 0.00 C ATOM 130 CG TYR A 10 26.818 -3.576 2.250 1.00 0.00 C ATOM 131 CD1 TYR A 10 26.682 -2.557 3.184 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.326 -4.795 2.681 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.043 -2.747 4.505 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.690 -4.992 3.998 1.00 0.00 C ATOM 135 CZ TYR A 10 27.546 -3.965 4.908 1.00 0.00 C ATOM 136 OH TYR A 10 27.907 -4.157 6.222 1.00 0.00 O ATOM 0 H TYR A 10 25.878 -2.503 -1.446 1.00 0.00 H new ATOM 0 HA TYR A 10 27.722 -1.684 0.512 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.459 -2.840 0.782 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.252 -4.340 0.342 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.288 -1.601 2.873 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.438 -5.603 1.973 1.00 0.00 H new ATOM 0 HE1 TYR A 10 26.931 -1.944 5.218 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.086 -5.946 4.315 1.00 0.00 H new ATOM 0 HH TYR A 10 28.241 -5.071 6.339 1.00 0.00 H new ATOM 146 N ALA A 11 28.683 -4.235 -1.332 1.00 0.00 N ATOM 147 CA ALA A 11 29.815 -5.103 -1.655 1.00 0.00 C ATOM 148 C ALA A 11 31.010 -4.282 -2.130 1.00 0.00 C ATOM 149 O ALA A 11 32.111 -4.406 -1.588 1.00 0.00 O ATOM 150 CB ALA A 11 29.417 -6.125 -2.713 1.00 0.00 C ATOM 0 H ALA A 11 27.901 -4.306 -1.983 1.00 0.00 H new ATOM 0 HA ALA A 11 30.106 -5.635 -0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.271 -6.763 -2.942 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.597 -6.737 -2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 11 29.098 -5.607 -3.618 1.00 0.00 H new ATOM 156 N GLN A 12 30.784 -3.430 -3.136 1.00 0.00 N ATOM 157 CA GLN A 12 31.841 -2.572 -3.672 1.00 0.00 C ATOM 158 C GLN A 12 32.387 -1.657 -2.577 1.00 0.00 C ATOM 159 O GLN A 12 33.585 -1.371 -2.537 1.00 0.00 O ATOM 160 CB GLN A 12 31.317 -1.736 -4.844 1.00 0.00 C ATOM 161 CG GLN A 12 32.390 -1.356 -5.851 1.00 0.00 C ATOM 162 CD GLN A 12 32.958 -2.558 -6.585 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.233 -3.280 -7.271 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.262 -2.780 -6.445 1.00 0.00 N ATOM 0 H GLN A 12 29.879 -3.318 -3.593 1.00 0.00 H new ATOM 0 HA GLN A 12 32.648 -3.209 -4.035 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.533 -2.294 -5.355 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.859 -0.827 -4.454 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.971 -0.658 -6.576 1.00 0.00 H new ATOM 0 HG3 GLN A 12 33.197 -0.835 -5.336 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.826 -2.157 -5.867 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.698 -3.573 -6.916 1.00 0.00 H new ATOM 173 N TRP A 13 31.497 -1.220 -1.679 1.00 0.00 N ATOM 174 CA TRP A 13 31.879 -0.359 -0.563 1.00 0.00 C ATOM 175 C TRP A 13 32.988 -1.024 0.256 1.00 0.00 C ATOM 176 O TRP A 13 33.977 -0.381 0.610 1.00 0.00 O ATOM 177 CB TRP A 13 30.653 -0.068 0.312 1.00 0.00 C ATOM 178 CG TRP A 13 30.938 0.803 1.498 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.016 2.166 1.522 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.174 0.363 2.836 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.290 2.598 2.798 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.393 1.508 3.622 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.224 -0.891 3.443 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.656 1.434 4.988 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.486 -0.967 4.796 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.700 0.191 5.556 1.00 0.00 C ATOM 0 H TRP A 13 30.504 -1.452 -1.707 1.00 0.00 H new ATOM 0 HA TRP A 13 32.260 0.586 -0.950 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.889 0.410 -0.301 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.237 -1.013 0.661 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.882 2.810 0.665 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.399 3.571 3.085 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.060 -1.788 2.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.819 2.325 5.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.527 -1.933 5.276 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.904 0.100 6.613 1.00 0.00 H new ATOM 197 N LEU A 14 32.826 -2.325 0.527 1.00 0.00 N ATOM 198 CA LEU A 14 33.824 -3.094 1.275 1.00 0.00 C ATOM 199 C LEU A 14 35.133 -3.176 0.490 1.00 0.00 C ATOM 200 O LEU A 14 36.217 -3.028 1.057 1.00 0.00 O ATOM 201 CB LEU A 14 33.321 -4.516 1.547 1.00 0.00 C ATOM 202 CG LEU A 14 32.139 -4.639 2.510 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.597 -6.059 2.491 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.554 -4.250 3.923 1.00 0.00 C ATOM 0 H LEU A 14 32.011 -2.866 0.238 1.00 0.00 H new ATOM 0 HA LEU A 14 33.995 -2.583 2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.037 -4.967 0.596 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.149 -5.103 1.944 1.00 0.00 H new ATOM 0 HG LEU A 14 31.354 -3.957 2.184 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.756 -6.137 3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.265 -6.308 1.483 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.381 -6.752 2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.699 -4.344 4.592 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.354 -4.908 4.261 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.906 -3.219 3.928 1.00 0.00 H new ATOM 216 N ALA A 15 35.014 -3.425 -0.818 1.00 0.00 N ATOM 217 CA ALA A 15 36.173 -3.541 -1.704 1.00 0.00 C ATOM 218 C ALA A 15 37.043 -2.282 -1.684 1.00 0.00 C ATOM 219 O ALA A 15 38.261 -2.364 -1.853 1.00 0.00 O ATOM 220 CB ALA A 15 35.717 -3.843 -3.125 1.00 0.00 C ATOM 0 H ALA A 15 34.118 -3.551 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 15 36.785 -4.364 -1.336 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.587 -3.927 -3.776 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.162 -4.781 -3.137 1.00 0.00 H new ATOM 0 HB3 ALA A 15 35.075 -3.037 -3.480 1.00 0.00 H new ATOM 226 N ASP A 16 36.415 -1.120 -1.480 1.00 0.00 N ATOM 227 CA ASP A 16 37.141 0.150 -1.444 1.00 0.00 C ATOM 228 C ASP A 16 37.645 0.484 -0.031 1.00 0.00 C ATOM 229 O ASP A 16 38.025 1.626 0.240 1.00 0.00 O ATOM 230 CB ASP A 16 36.245 1.278 -1.965 1.00 0.00 C ATOM 231 CG ASP A 16 36.948 2.149 -2.988 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.627 3.115 -2.581 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.820 1.864 -4.198 1.00 0.00 O1- ATOM 0 H ASP A 16 35.409 -1.034 -1.338 1.00 0.00 H new ATOM 0 HA ASP A 16 38.015 0.050 -2.088 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.348 0.849 -2.412 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.920 1.896 -1.128 1.00 0.00 H new HETATM 238 N DAL A 17 37.653 -0.509 0.864 1.00 0.00 N HETATM 239 CA DAL A 17 38.116 -0.309 2.236 1.00 0.00 C HETATM 240 CB DAL A 17 38.623 -1.620 2.819 1.00 0.00 C HETATM 241 C DAL A 17 37.018 0.276 3.131 1.00 0.00 C HETATM 242 O DAL A 17 37.312 0.843 4.185 1.00 0.00 O HETATM 0 HB3 DAL A 17 37.817 -2.354 2.819 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.451 -1.991 2.215 1.00 0.00 H new HETATM 0 HB1 DAL A 17 38.965 -1.456 3.841 1.00 0.00 H new HETATM 0 HA DAL A 17 38.934 0.411 2.203 1.00 0.00 H new HETATM 0 H DAL A 17 37.702 -1.435 0.439 1.00 0.00 H new ATOM 248 N GLY A 18 35.757 0.131 2.708 1.00 0.00 N ATOM 249 CA GLY A 18 34.636 0.646 3.480 1.00 0.00 C ATOM 250 C GLY A 18 34.722 2.143 3.720 1.00 0.00 C ATOM 251 O GLY A 18 34.434 2.936 2.824 1.00 0.00 O ATOM 0 H GLY A 18 35.495 -0.337 1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.707 0.420 2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.595 0.131 4.440 1.00 0.00 H new ATOM 255 N TRP A 19 35.123 2.526 4.933 1.00 0.00 N ATOM 256 CA TRP A 19 35.254 3.937 5.295 1.00 0.00 C ATOM 257 C TRP A 19 36.438 4.583 4.577 1.00 0.00 C ATOM 258 O TRP A 19 36.392 5.767 4.234 1.00 0.00 O ATOM 259 CB TRP A 19 35.408 4.085 6.811 1.00 0.00 C ATOM 260 CG TRP A 19 34.136 3.819 7.556 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.847 2.728 8.323 1.00 0.00 C ATOM 262 CD2 TRP A 19 32.976 4.657 7.596 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.579 2.837 8.840 1.00 0.00 N ATOM 264 CE2 TRP A 19 32.023 4.014 8.408 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.652 5.891 7.025 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.769 4.563 8.662 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.407 6.435 7.279 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.479 5.771 8.091 1.00 0.00 C ATOM 0 H TRP A 19 35.363 1.877 5.682 1.00 0.00 H new ATOM 0 HA TRP A 19 34.346 4.451 4.980 1.00 0.00 H new ATOM 0 HB2 TRP A 19 36.178 3.398 7.161 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.752 5.094 7.039 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.517 1.900 8.498 1.00 0.00 H new ATOM 0 HE1 TRP A 19 32.125 2.154 9.446 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.361 6.410 6.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 30.051 4.053 9.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.145 7.388 6.844 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.514 6.222 8.270 1.00 0.00 H new ATOM 279 N ALA A 20 37.493 3.797 4.340 1.00 0.00 N ATOM 280 CA ALA A 20 38.683 4.288 3.647 1.00 0.00 C ATOM 281 C ALA A 20 38.374 4.656 2.191 1.00 0.00 C ATOM 282 O ALA A 20 39.160 5.352 1.546 1.00 0.00 O ATOM 283 CB ALA A 20 39.795 3.249 3.705 1.00 0.00 C ATOM 0 H ALA A 20 37.545 2.817 4.619 1.00 0.00 H new ATOM 0 HA ALA A 20 39.015 5.193 4.156 1.00 0.00 H new ATOM 0 HB1 ALA A 20 40.675 3.628 3.185 1.00 0.00 H new ATOM 0 HB2 ALA A 20 40.048 3.045 4.745 1.00 0.00 H new ATOM 0 HB3 ALA A 20 39.459 2.329 3.226 1.00 0.00 H new ATOM 289 N SER A 21 37.227 4.183 1.680 1.00 0.00 N ATOM 290 CA SER A 21 36.815 4.464 0.301 1.00 0.00 C ATOM 291 C SER A 21 36.883 5.960 -0.007 1.00 0.00 C ATOM 292 O SER A 21 36.301 6.754 0.764 1.00 0.00 O ATOM 293 CB SER A 21 35.393 3.948 0.050 1.00 0.00 C ATOM 294 OG SER A 21 35.006 4.156 -1.298 1.00 0.00 O ATOM 295 OXT SER A 21 37.521 6.324 -1.017 1.00 0.00 O1- ATOM 0 H SER A 21 36.570 3.604 2.203 1.00 0.00 H new ATOM 0 HA SER A 21 37.508 3.945 -0.361 1.00 0.00 H new ATOM 0 HB2 SER A 21 35.341 2.885 0.287 1.00 0.00 H new ATOM 0 HB3 SER A 21 34.695 4.457 0.715 1.00 0.00 H new ATOM 0 HG SER A 21 34.096 3.817 -1.433 1.00 0.00 H new TER 301 SER A 21