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+ 149:sc= -0.0105 (180deg=-0.219) 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= -0.0645 X(o=-0.065,f=-0.065) USER MOD Single : A 21 SER OG : rot 170:sc= -0.815 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 32.430 7.747 2.413 1.00 0.00 N ATOM 2 CA ARG A 1 30.988 7.385 2.301 1.00 0.00 C ATOM 3 C ARG A 1 30.622 6.249 3.261 1.00 0.00 C ATOM 4 O ARG A 1 31.409 5.325 3.472 1.00 0.00 O ATOM 5 CB ARG A 1 30.689 6.976 0.851 1.00 0.00 C ATOM 6 CG ARG A 1 31.372 5.688 0.417 1.00 0.00 C ATOM 7 CD ARG A 1 31.981 5.810 -0.971 1.00 0.00 C ATOM 8 NE ARG A 1 30.976 5.694 -2.030 1.00 0.00 N ATOM 9 CZ ARG A 1 30.459 6.730 -2.700 1.00 0.00 C ATOM 10 NH1 ARG A 1 30.824 7.978 -2.415 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 29.563 6.513 -3.660 1.00 0.00 N ATOM 0 H1 ARG A 1 32.776 8.082 1.491 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.545 8.500 3.121 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.976 6.911 2.705 1.00 0.00 H new ATOM 0 HA ARG A 1 30.385 8.250 2.575 1.00 0.00 H new ATOM 0 HB2 ARG A 1 29.612 6.862 0.732 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.000 7.782 0.186 1.00 0.00 H new ATOM 0 HG2 ARG A 1 32.151 5.431 1.134 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.649 4.873 0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 1 32.490 6.770 -1.059 1.00 0.00 H new ATOM 0 HD3 ARG A 1 32.736 5.036 -1.103 1.00 0.00 H new ATOM 0 HE ARG A 1 30.648 4.759 -2.273 1.00 0.00 H new ATOM 0 HH11 ARG A 1 31.506 8.154 -1.677 1.00 0.00 H new ATOM 0 HH12 ARG A 1 30.421 8.758 -2.934 1.00 0.00 H new ATOM 0 HH21 ARG A 1 29.274 5.560 -3.882 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.166 7.299 -4.174 1.00 0.00 H new ATOM 27 N PRO A 2 29.416 6.309 3.863 1.00 0.00 N ATOM 28 CA PRO A 2 28.947 5.291 4.804 1.00 0.00 C ATOM 29 C PRO A 2 28.341 4.071 4.104 1.00 0.00 C ATOM 30 O PRO A 2 27.897 4.164 2.957 1.00 0.00 O ATOM 31 CB PRO A 2 27.875 6.035 5.599 1.00 0.00 C ATOM 32 CG PRO A 2 27.311 7.029 4.639 1.00 0.00 C ATOM 33 CD PRO A 2 28.419 7.382 3.675 1.00 0.00 C ATOM 0 HA PRO A 2 29.759 4.888 5.410 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.105 5.353 5.960 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.301 6.527 6.474 1.00 0.00 H new ATOM 0 HG2 PRO A 2 26.455 6.611 4.108 1.00 0.00 H new ATOM 0 HG3 PRO A 2 26.958 7.917 5.164 1.00 0.00 H new ATOM 0 HD2 PRO A 2 28.058 7.415 2.647 1.00 0.00 H new ATOM 0 HD3 PRO A 2 28.842 8.362 3.895 1.00 0.00 H new ATOM 41 N PRO A 3 28.310 2.907 4.792 1.00 0.00 N ATOM 42 CA PRO A 3 27.749 1.673 4.233 1.00 0.00 C ATOM 43 C PRO A 3 26.358 1.889 3.633 1.00 0.00 C ATOM 44 O PRO A 3 25.438 2.323 4.331 1.00 0.00 O ATOM 45 CB PRO A 3 27.650 0.729 5.434 1.00 0.00 C ATOM 46 CG PRO A 3 28.583 1.265 6.468 1.00 0.00 C ATOM 47 CD PRO A 3 28.821 2.721 6.163 1.00 0.00 C ATOM 0 HA PRO A 3 28.368 1.289 3.422 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.629 0.690 5.814 1.00 0.00 H new ATOM 0 HB3 PRO A 3 27.924 -0.288 5.153 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.157 1.148 7.464 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.523 0.714 6.457 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.298 3.364 6.871 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.880 2.971 6.228 1.00 0.00 H new ATOM 55 N PRO A 4 26.180 1.595 2.328 1.00 0.00 N ATOM 56 CA PRO A 4 24.891 1.768 1.653 1.00 0.00 C ATOM 57 C PRO A 4 23.925 0.615 1.922 1.00 0.00 C ATOM 58 O PRO A 4 24.346 -0.522 2.152 1.00 0.00 O ATOM 59 CB PRO A 4 25.281 1.811 0.178 1.00 0.00 C ATOM 60 CG PRO A 4 26.514 0.979 0.088 1.00 0.00 C ATOM 61 CD PRO A 4 27.239 1.140 1.403 1.00 0.00 C ATOM 0 HA PRO A 4 24.362 2.656 2.000 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.487 1.412 -0.453 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.468 2.833 -0.153 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.264 -0.067 -0.091 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.141 1.304 -0.743 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.684 0.201 1.733 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.047 1.868 1.329 1.00 0.00 H new ATOM 69 N SER A 5 22.626 0.917 1.892 1.00 0.00 N ATOM 70 CA SER A 5 21.587 -0.092 2.110 1.00 0.00 C ATOM 71 C SER A 5 21.575 -1.136 0.992 1.00 0.00 C ATOM 72 O SER A 5 21.603 -2.339 1.259 1.00 0.00 O ATOM 73 CB SER A 5 20.211 0.573 2.218 1.00 0.00 C ATOM 74 OG SER A 5 20.117 1.377 3.384 1.00 0.00 O ATOM 0 H SER A 5 22.267 1.856 1.718 1.00 0.00 H new ATOM 0 HA SER A 5 21.814 -0.602 3.046 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.031 1.186 1.335 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.435 -0.192 2.238 1.00 0.00 H new ATOM 0 HG SER A 5 19.229 1.790 3.426 1.00 0.00 H new ATOM 80 N ASP A 6 21.526 -0.669 -0.260 1.00 0.00 N ATOM 81 CA ASP A 6 21.459 -1.563 -1.417 1.00 0.00 C ATOM 82 C ASP A 6 22.520 -2.661 -1.333 1.00 0.00 C ATOM 83 O ASP A 6 23.662 -2.407 -0.944 1.00 0.00 O ATOM 84 CB ASP A 6 21.629 -0.768 -2.715 1.00 0.00 C ATOM 85 CG ASP A 6 20.430 0.109 -3.018 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.400 -0.031 -2.324 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.518 0.936 -3.949 1.00 0.00 O1- ATOM 0 H ASP A 6 21.532 0.323 -0.496 1.00 0.00 H new ATOM 0 HA ASP A 6 20.478 -2.038 -1.415 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.521 -0.146 -2.643 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.788 -1.459 -3.543 1.00 0.00 H new HETATM 92 N AIB A 7 22.125 -3.884 -1.698 1.00 0.00 N HETATM 93 CA AIB A 7 23.027 -5.026 -1.625 1.00 0.00 C HETATM 94 C AIB A 7 24.224 -4.908 -2.555 1.00 0.00 C HETATM 95 O AIB A 7 25.339 -5.279 -2.179 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.671 -5.281 -0.205 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.080 -6.177 -2.015 1.00 0.00 C HETATM 0 H AIB A 7 21.191 -4.103 -2.045 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.326 -6.151 -0.253 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.250 -4.407 0.094 1.00 0.00 H new HETATM 0 HB13 AIB A 7 22.882 -5.461 0.525 1.00 0.00 H new HETATM 0 HB21 AIB A 7 22.628 -7.119 -2.004 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.257 -6.228 -1.303 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.684 -6.000 -3.015 1.00 0.00 H new ATOM 105 N ALA A 8 23.997 -4.398 -3.769 1.00 0.00 N ATOM 106 CA ALA A 8 25.066 -4.245 -4.756 1.00 0.00 C ATOM 107 C ALA A 8 26.180 -3.341 -4.227 1.00 0.00 C ATOM 108 O ALA A 8 27.344 -3.744 -4.172 1.00 0.00 O ATOM 109 CB ALA A 8 24.510 -3.696 -6.063 1.00 0.00 C ATOM 0 H ALA A 8 23.081 -4.084 -4.091 1.00 0.00 H new ATOM 0 HA ALA A 8 25.493 -5.230 -4.945 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.319 -3.588 -6.786 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.761 -4.383 -6.457 1.00 0.00 H new ATOM 0 HB3 ALA A 8 24.052 -2.723 -5.884 1.00 0.00 H new ATOM 115 N ALA A 9 25.812 -2.122 -3.826 1.00 0.00 N ATOM 116 CA ALA A 9 26.793 -1.105 -3.462 1.00 0.00 C ATOM 117 C ALA A 9 27.552 -1.497 -2.193 1.00 0.00 C ATOM 118 O ALA A 9 28.718 -1.139 -2.029 1.00 0.00 O ATOM 119 CB ALA A 9 26.122 0.246 -3.278 1.00 0.00 C ATOM 0 H ALA A 9 24.842 -1.818 -3.746 1.00 0.00 H new ATOM 0 HA ALA A 9 27.512 -1.030 -4.278 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.871 0.990 -3.007 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.637 0.541 -4.209 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.376 0.177 -2.486 1.00 0.00 H new ATOM 125 N TYR A 10 26.883 -2.238 -1.302 1.00 0.00 N ATOM 126 CA TYR A 10 27.492 -2.673 -0.044 1.00 0.00 C ATOM 127 C TYR A 10 28.741 -3.526 -0.302 1.00 0.00 C ATOM 128 O TYR A 10 29.689 -3.497 0.484 1.00 0.00 O ATOM 129 CB TYR A 10 26.474 -3.455 0.797 1.00 0.00 C ATOM 130 CG TYR A 10 27.005 -3.921 2.134 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.149 -3.034 3.192 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.367 -5.247 2.337 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.636 -3.454 4.415 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.854 -5.675 3.558 1.00 0.00 C ATOM 135 CZ TYR A 10 27.986 -4.774 4.592 1.00 0.00 C ATOM 136 OH TYR A 10 28.472 -5.196 5.809 1.00 0.00 O ATOM 0 H TYR A 10 25.920 -2.548 -1.431 1.00 0.00 H new ATOM 0 HA TYR A 10 27.798 -1.786 0.510 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.599 -2.827 0.965 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.140 -4.323 0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.876 -1.998 3.057 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.266 -5.955 1.528 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.742 -2.751 5.228 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.129 -6.710 3.701 1.00 0.00 H new ATOM 0 HH TYR A 10 28.670 -6.155 5.767 1.00 0.00 H new ATOM 146 N ALA A 11 28.736 -4.273 -1.411 1.00 0.00 N ATOM 147 CA ALA A 11 29.856 -5.145 -1.762 1.00 0.00 C ATOM 148 C ALA A 11 31.067 -4.323 -2.194 1.00 0.00 C ATOM 149 O ALA A 11 32.160 -4.483 -1.647 1.00 0.00 O ATOM 150 CB ALA A 11 29.450 -6.119 -2.860 1.00 0.00 C ATOM 0 H ALA A 11 27.966 -4.289 -2.080 1.00 0.00 H new ATOM 0 HA ALA A 11 30.133 -5.719 -0.877 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.296 -6.760 -3.109 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.619 -6.733 -2.513 1.00 0.00 H new ATOM 0 HB3 ALA A 11 29.144 -5.562 -3.746 1.00 0.00 H new ATOM 156 N GLN A 12 30.862 -3.430 -3.168 1.00 0.00 N ATOM 157 CA GLN A 12 31.936 -2.567 -3.661 1.00 0.00 C ATOM 158 C GLN A 12 32.475 -1.691 -2.530 1.00 0.00 C ATOM 159 O GLN A 12 33.674 -1.416 -2.465 1.00 0.00 O ATOM 160 CB GLN A 12 31.438 -1.691 -4.814 1.00 0.00 C ATOM 161 CG GLN A 12 32.528 -1.299 -5.799 1.00 0.00 C ATOM 162 CD GLN A 12 32.983 -2.462 -6.663 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.220 -2.976 -7.482 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.231 -2.884 -6.484 1.00 0.00 N ATOM 0 H GLN A 12 29.963 -3.287 -3.629 1.00 0.00 H new ATOM 0 HA GLN A 12 32.742 -3.201 -4.030 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.651 -2.223 -5.349 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.989 -0.786 -4.404 1.00 0.00 H new ATOM 0 HG2 GLN A 12 32.162 -0.497 -6.440 1.00 0.00 H new ATOM 0 HG3 GLN A 12 33.383 -0.903 -5.250 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.829 -2.429 -5.794 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.590 -3.663 -7.036 1.00 0.00 H new ATOM 173 N TRP A 13 31.578 -1.277 -1.628 1.00 0.00 N ATOM 174 CA TRP A 13 31.948 -0.455 -0.479 1.00 0.00 C ATOM 175 C TRP A 13 33.027 -1.162 0.343 1.00 0.00 C ATOM 176 O TRP A 13 34.036 -0.557 0.702 1.00 0.00 O ATOM 177 CB TRP A 13 30.706 -0.179 0.377 1.00 0.00 C ATOM 178 CG TRP A 13 30.959 0.665 1.591 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.055 2.026 1.648 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.132 0.193 2.929 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.279 2.426 2.943 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.333 1.319 3.748 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.139 -1.074 3.512 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.538 1.214 5.120 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.342 -1.180 4.874 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.540 -0.042 5.665 1.00 0.00 C ATOM 0 H TRP A 13 30.584 -1.502 -1.676 1.00 0.00 H new ATOM 0 HA TRP A 13 32.351 0.496 -0.827 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.956 0.314 -0.242 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.281 -1.131 0.695 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.968 2.690 0.800 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.388 3.391 3.255 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.988 -1.957 2.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.690 2.091 5.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.348 -2.156 5.336 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.698 -0.157 6.727 1.00 0.00 H new ATOM 197 N LEU A 14 32.816 -2.458 0.606 1.00 0.00 N ATOM 198 CA LEU A 14 33.783 -3.265 1.355 1.00 0.00 C ATOM 199 C LEU A 14 35.109 -3.337 0.599 1.00 0.00 C ATOM 200 O LEU A 14 36.180 -3.169 1.186 1.00 0.00 O ATOM 201 CB LEU A 14 33.251 -4.687 1.570 1.00 0.00 C ATOM 202 CG LEU A 14 32.049 -4.817 2.507 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.477 -6.223 2.435 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.443 -4.482 3.940 1.00 0.00 C ATOM 0 H LEU A 14 31.984 -2.969 0.311 1.00 0.00 H new ATOM 0 HA LEU A 14 33.939 -2.791 2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.977 -5.102 0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.061 -5.302 1.963 1.00 0.00 H new ATOM 0 HG LEU A 14 31.286 -4.108 2.186 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.622 -6.303 3.106 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.158 -6.434 1.414 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.240 -6.942 2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.573 -4.581 4.589 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.223 -5.167 4.272 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.815 -3.458 3.985 1.00 0.00 H new ATOM 216 N ALA A 15 35.018 -3.587 -0.711 1.00 0.00 N ATOM 217 CA ALA A 15 36.195 -3.684 -1.574 1.00 0.00 C ATOM 218 C ALA A 15 36.994 -2.379 -1.591 1.00 0.00 C ATOM 219 O ALA A 15 38.205 -2.390 -1.821 1.00 0.00 O ATOM 220 CB ALA A 15 35.774 -4.064 -2.989 1.00 0.00 C ATOM 0 H ALA A 15 34.133 -3.727 -1.198 1.00 0.00 H new ATOM 0 HA ALA A 15 36.843 -4.461 -1.169 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.657 -4.134 -3.625 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.263 -5.027 -2.970 1.00 0.00 H new ATOM 0 HB3 ALA A 15 35.101 -3.303 -3.385 1.00 0.00 H new ATOM 226 N ASP A 16 36.311 -1.257 -1.346 1.00 0.00 N ATOM 227 CA ASP A 16 36.956 0.056 -1.334 1.00 0.00 C ATOM 228 C ASP A 16 37.448 0.440 0.071 1.00 0.00 C ATOM 229 O ASP A 16 37.708 1.615 0.340 1.00 0.00 O ATOM 230 CB ASP A 16 35.978 1.114 -1.854 1.00 0.00 C ATOM 231 CG ASP A 16 36.023 1.253 -3.364 1.00 0.00 C ATOM 232 OD1 ASP A 16 35.416 0.409 -4.057 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.665 2.206 -3.853 1.00 0.00 O1- ATOM 0 H ASP A 16 35.310 -1.234 -1.153 1.00 0.00 H new ATOM 0 HA ASP A 16 37.829 0.007 -1.985 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.966 0.851 -1.546 1.00 0.00 H new ATOM 0 HB3 ASP A 16 36.211 2.076 -1.397 1.00 0.00 H new HETATM 238 N DAL A 17 37.577 -0.549 0.963 1.00 0.00 N HETATM 239 CA DAL A 17 38.038 -0.301 2.329 1.00 0.00 C HETATM 240 CB DAL A 17 38.563 -1.589 2.949 1.00 0.00 C HETATM 241 C DAL A 17 36.930 0.294 3.203 1.00 0.00 C HETATM 242 O DAL A 17 37.213 0.902 4.237 1.00 0.00 O HETATM 0 HB3 DAL A 17 37.767 -2.333 2.971 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.395 -1.966 2.355 1.00 0.00 H new HETATM 0 HB1 DAL A 17 38.903 -1.391 3.966 1.00 0.00 H new HETATM 0 HA DAL A 17 38.846 0.429 2.278 1.00 0.00 H new HETATM 0 H DAL A 17 37.638 -1.487 0.566 1.00 0.00 H new ATOM 248 N GLY A 18 35.671 0.113 2.785 1.00 0.00 N ATOM 249 CA GLY A 18 34.542 0.632 3.538 1.00 0.00 C ATOM 250 C GLY A 18 34.600 2.137 3.732 1.00 0.00 C ATOM 251 O GLY A 18 34.328 2.898 2.801 1.00 0.00 O ATOM 0 H GLY A 18 35.418 -0.387 1.933 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.618 0.373 3.021 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.509 0.146 4.513 1.00 0.00 H new ATOM 255 N TRP A 19 34.958 2.565 4.944 1.00 0.00 N ATOM 256 CA TRP A 19 35.056 3.989 5.263 1.00 0.00 C ATOM 257 C TRP A 19 36.201 4.653 4.496 1.00 0.00 C ATOM 258 O TRP A 19 36.128 5.838 4.168 1.00 0.00 O ATOM 259 CB TRP A 19 35.242 4.185 6.769 1.00 0.00 C ATOM 260 CG TRP A 19 33.987 3.935 7.549 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.715 2.859 8.343 1.00 0.00 C ATOM 262 CD2 TRP A 19 32.831 4.775 7.600 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.459 2.981 8.887 1.00 0.00 N ATOM 264 CE2 TRP A 19 31.896 4.150 8.446 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.494 5.999 7.013 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.649 4.707 8.720 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.258 6.550 7.285 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.348 5.904 8.132 1.00 0.00 C ATOM 0 H TRP A 19 35.185 1.944 5.721 1.00 0.00 H new ATOM 0 HA TRP A 19 34.125 4.466 4.956 1.00 0.00 H new ATOM 0 HB2 TRP A 19 36.024 3.514 7.124 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.585 5.202 6.958 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.388 2.033 8.518 1.00 0.00 H new ATOM 0 HE1 TRP A 19 32.018 2.311 9.516 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.189 6.504 6.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 29.946 4.211 9.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 30.988 7.495 6.837 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.389 6.361 8.324 1.00 0.00 H new ATOM 279 N ALA A 20 37.250 3.878 4.199 1.00 0.00 N ATOM 280 CA ALA A 20 38.400 4.390 3.455 1.00 0.00 C ATOM 281 C ALA A 20 38.021 4.760 2.016 1.00 0.00 C ATOM 282 O ALA A 20 38.754 5.492 1.348 1.00 0.00 O ATOM 283 CB ALA A 20 39.532 3.370 3.457 1.00 0.00 C ATOM 0 H ALA A 20 37.324 2.896 4.463 1.00 0.00 H new ATOM 0 HA ALA A 20 38.739 5.298 3.955 1.00 0.00 H new ATOM 0 HB1 ALA A 20 40.380 3.767 2.899 1.00 0.00 H new ATOM 0 HB2 ALA A 20 39.836 3.166 4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 20 39.190 2.446 2.990 1.00 0.00 H new ATOM 289 N SER A 21 36.871 4.257 1.545 1.00 0.00 N ATOM 290 CA SER A 21 36.401 4.543 0.188 1.00 0.00 C ATOM 291 C SER A 21 36.194 6.045 -0.012 1.00 0.00 C ATOM 292 O SER A 21 35.431 6.650 0.773 1.00 0.00 O ATOM 293 CB SER A 21 35.096 3.794 -0.106 1.00 0.00 C ATOM 294 OG SER A 21 34.773 3.855 -1.486 1.00 0.00 O ATOM 295 OXT SER A 21 36.798 6.602 -0.952 1.00 0.00 O1- ATOM 0 H SER A 21 36.252 3.652 2.085 1.00 0.00 H new ATOM 0 HA SER A 21 37.167 4.200 -0.507 1.00 0.00 H new ATOM 0 HB2 SER A 21 35.193 2.753 0.202 1.00 0.00 H new ATOM 0 HB3 SER A 21 34.285 4.226 0.480 1.00 0.00 H new ATOM 0 HG SER A 21 34.033 3.242 -1.676 1.00 0.00 H new TER 301 SER A 21