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+ 147:sc= 0.0153 (180deg=-0.166) 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= 0.229 X(o=0.23,f=-0.019) USER MOD Single : A 21 SER OG : rot 160:sc= -0.124 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 32.598 7.669 1.988 1.00 0.00 N ATOM 2 CA ARG A 1 31.138 7.378 2.049 1.00 0.00 C ATOM 3 C ARG A 1 30.834 6.247 3.034 1.00 0.00 C ATOM 4 O ARG A 1 31.623 5.314 3.179 1.00 0.00 O ATOM 5 CB ARG A 1 30.648 7.008 0.641 1.00 0.00 C ATOM 6 CG ARG A 1 31.342 5.795 0.040 1.00 0.00 C ATOM 7 CD ARG A 1 30.777 5.463 -1.333 1.00 0.00 C ATOM 8 NE ARG A 1 31.522 4.392 -1.996 1.00 0.00 N ATOM 9 CZ ARG A 1 31.107 3.123 -2.087 1.00 0.00 C ATOM 10 NH1 ARG A 1 29.951 2.742 -1.547 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 31.854 2.229 -2.726 1.00 0.00 N ATOM 0 H1 ARG A 1 32.852 7.969 1.025 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.829 8.428 2.660 1.00 0.00 H new ATOM 0 H3 ARG A 1 33.133 6.813 2.236 1.00 0.00 H new ATOM 0 HA ARG A 1 30.615 8.266 2.404 1.00 0.00 H new ATOM 0 HB2 ARG A 1 29.576 6.817 0.680 1.00 0.00 H new ATOM 0 HB3 ARG A 1 30.796 7.862 -0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 1 32.412 5.988 -0.041 1.00 0.00 H new ATOM 0 HG3 ARG A 1 31.222 4.938 0.703 1.00 0.00 H new ATOM 0 HD2 ARG A 1 29.733 5.167 -1.232 1.00 0.00 H new ATOM 0 HD3 ARG A 1 30.796 6.356 -1.957 1.00 0.00 H new ATOM 0 HE ARG A 1 32.420 4.629 -2.418 1.00 0.00 H new ATOM 0 HH11 ARG A 1 29.369 3.421 -1.056 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.647 1.771 -1.624 1.00 0.00 H new ATOM 0 HH21 ARG A 1 32.740 2.511 -3.145 1.00 0.00 H new ATOM 0 HH22 ARG A 1 31.541 1.261 -2.798 1.00 0.00 H new ATOM 27 N PRO A 2 29.681 6.324 3.733 1.00 0.00 N ATOM 28 CA PRO A 2 29.277 5.310 4.713 1.00 0.00 C ATOM 29 C PRO A 2 28.630 4.080 4.066 1.00 0.00 C ATOM 30 O PRO A 2 28.239 4.120 2.898 1.00 0.00 O ATOM 31 CB PRO A 2 28.255 6.057 5.571 1.00 0.00 C ATOM 32 CG PRO A 2 27.632 7.045 4.644 1.00 0.00 C ATOM 33 CD PRO A 2 28.688 7.412 3.629 1.00 0.00 C ATOM 0 HA PRO A 2 30.129 4.915 5.266 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.510 5.376 5.982 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.734 6.553 6.415 1.00 0.00 H new ATOM 0 HG2 PRO A 2 26.756 6.618 4.155 1.00 0.00 H new ATOM 0 HG3 PRO A 2 27.295 7.927 5.188 1.00 0.00 H new ATOM 0 HD2 PRO A 2 28.270 7.476 2.624 1.00 0.00 H new ATOM 0 HD3 PRO A 2 29.134 8.381 3.851 1.00 0.00 H new ATOM 41 N PRO A 3 28.505 2.970 4.826 1.00 0.00 N ATOM 42 CA PRO A 3 27.896 1.732 4.324 1.00 0.00 C ATOM 43 C PRO A 3 26.495 1.965 3.754 1.00 0.00 C ATOM 44 O PRO A 3 25.594 2.406 4.472 1.00 0.00 O ATOM 45 CB PRO A 3 27.806 0.824 5.554 1.00 0.00 C ATOM 46 CG PRO A 3 28.724 1.404 6.578 1.00 0.00 C ATOM 47 CD PRO A 3 28.948 2.850 6.227 1.00 0.00 C ATOM 0 HA PRO A 3 28.485 1.308 3.511 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.784 0.780 5.930 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.098 -0.196 5.305 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.290 1.315 7.574 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.670 0.863 6.593 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.376 3.509 6.881 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.997 3.126 6.335 1.00 0.00 H new ATOM 55 N PRO A 4 26.287 1.676 2.453 1.00 0.00 N ATOM 56 CA PRO A 4 24.989 1.862 1.802 1.00 0.00 C ATOM 57 C PRO A 4 24.021 0.707 2.077 1.00 0.00 C ATOM 58 O PRO A 4 24.435 -0.449 2.185 1.00 0.00 O ATOM 59 CB PRO A 4 25.360 1.926 0.324 1.00 0.00 C ATOM 60 CG PRO A 4 26.566 1.058 0.195 1.00 0.00 C ATOM 61 CD PRO A 4 27.347 1.205 1.479 1.00 0.00 C ATOM 0 HA PRO A 4 24.464 2.746 2.165 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.545 1.566 -0.304 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.574 2.949 0.014 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.279 0.019 0.033 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.169 1.359 -0.661 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.796 0.262 1.792 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.158 1.927 1.381 1.00 0.00 H new ATOM 69 N SER A 5 22.732 1.035 2.200 1.00 0.00 N ATOM 70 CA SER A 5 21.690 0.035 2.465 1.00 0.00 C ATOM 71 C SER A 5 21.647 -1.046 1.382 1.00 0.00 C ATOM 72 O SER A 5 21.681 -2.239 1.689 1.00 0.00 O ATOM 73 CB SER A 5 20.320 0.711 2.582 1.00 0.00 C ATOM 74 OG SER A 5 20.259 1.557 3.718 1.00 0.00 O ATOM 0 H SER A 5 22.382 1.990 2.120 1.00 0.00 H new ATOM 0 HA SER A 5 21.937 -0.449 3.410 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.121 1.292 1.682 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.542 -0.049 2.649 1.00 0.00 H new ATOM 0 HG SER A 5 19.375 1.976 3.767 1.00 0.00 H new ATOM 80 N ASP A 6 21.570 -0.620 0.117 1.00 0.00 N ATOM 81 CA ASP A 6 21.406 -1.545 -1.011 1.00 0.00 C ATOM 82 C ASP A 6 22.449 -2.665 -0.973 1.00 0.00 C ATOM 83 O ASP A 6 23.559 -2.478 -0.472 1.00 0.00 O ATOM 84 CB ASP A 6 21.506 -0.789 -2.345 1.00 0.00 C ATOM 85 CG ASP A 6 20.303 0.094 -2.619 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.301 -0.016 -1.881 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.361 0.899 -3.572 1.00 0.00 O1- ATOM 0 H ASP A 6 21.619 0.362 -0.153 1.00 0.00 H new ATOM 0 HA ASP A 6 20.417 -1.995 -0.925 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.407 -0.175 -2.342 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.614 -1.509 -3.157 1.00 0.00 H new HETATM 92 N AIB A 7 22.078 -3.832 -1.503 1.00 0.00 N HETATM 93 CA AIB A 7 22.960 -4.989 -1.462 1.00 0.00 C HETATM 94 C AIB A 7 24.131 -4.880 -2.426 1.00 0.00 C HETATM 95 O AIB A 7 25.257 -5.240 -2.076 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.607 -5.211 -0.051 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.032 -6.156 -1.845 1.00 0.00 C HETATM 0 H AIB A 7 21.181 -3.996 -1.960 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.254 -6.088 -0.081 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.195 -4.335 0.221 1.00 0.00 H new HETATM 0 HB13 AIB A 7 22.822 -5.365 0.689 1.00 0.00 H new HETATM 0 HB21 AIB A 7 22.599 -7.087 -1.845 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.219 -6.227 -1.122 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.620 -5.982 -2.839 1.00 0.00 H new ATOM 105 N ALA A 8 23.866 -4.389 -3.640 1.00 0.00 N ATOM 106 CA ALA A 8 24.907 -4.247 -4.661 1.00 0.00 C ATOM 107 C ALA A 8 26.022 -3.308 -4.201 1.00 0.00 C ATOM 108 O ALA A 8 27.194 -3.692 -4.177 1.00 0.00 O ATOM 109 CB ALA A 8 24.301 -3.751 -5.970 1.00 0.00 C ATOM 0 H ALA A 8 22.940 -4.083 -3.939 1.00 0.00 H new ATOM 0 HA ALA A 8 25.349 -5.230 -4.824 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.086 -3.650 -6.719 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.555 -4.465 -6.319 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.828 -2.783 -5.808 1.00 0.00 H new ATOM 115 N ALA A 9 25.652 -2.081 -3.831 1.00 0.00 N ATOM 116 CA ALA A 9 26.637 -1.058 -3.479 1.00 0.00 C ATOM 117 C ALA A 9 27.417 -1.443 -2.221 1.00 0.00 C ATOM 118 O ALA A 9 28.579 -1.068 -2.073 1.00 0.00 O ATOM 119 CB ALA A 9 25.967 0.296 -3.299 1.00 0.00 C ATOM 0 H ALA A 9 24.682 -1.773 -3.768 1.00 0.00 H new ATOM 0 HA ALA A 9 27.347 -0.986 -4.303 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.718 1.042 -3.038 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.476 0.585 -4.228 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.226 0.232 -2.502 1.00 0.00 H new ATOM 125 N TYR A 10 26.777 -2.200 -1.321 1.00 0.00 N ATOM 126 CA TYR A 10 27.417 -2.620 -0.074 1.00 0.00 C ATOM 127 C TYR A 10 28.676 -3.448 -0.360 1.00 0.00 C ATOM 128 O TYR A 10 29.649 -3.389 0.395 1.00 0.00 O ATOM 129 CB TYR A 10 26.438 -3.423 0.792 1.00 0.00 C ATOM 130 CG TYR A 10 26.932 -3.682 2.199 1.00 0.00 C ATOM 131 CD1 TYR A 10 26.764 -2.735 3.201 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.565 -4.876 2.523 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.213 -2.970 4.486 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.017 -5.117 3.807 1.00 0.00 C ATOM 135 CZ TYR A 10 27.838 -4.161 4.784 1.00 0.00 C ATOM 136 OH TYR A 10 28.288 -4.398 6.063 1.00 0.00 O ATOM 0 H TYR A 10 25.819 -2.532 -1.435 1.00 0.00 H new ATOM 0 HA TYR A 10 27.711 -1.724 0.473 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.490 -2.887 0.843 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.238 -4.378 0.306 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.275 -1.800 2.972 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.706 -5.627 1.760 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.075 -2.223 5.254 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.508 -6.049 4.044 1.00 0.00 H new ATOM 0 HH TYR A 10 28.704 -5.284 6.104 1.00 0.00 H new ATOM 146 N ALA A 11 28.652 -4.211 -1.459 1.00 0.00 N ATOM 147 CA ALA A 11 29.780 -5.056 -1.840 1.00 0.00 C ATOM 148 C ALA A 11 30.969 -4.205 -2.279 1.00 0.00 C ATOM 149 O ALA A 11 32.068 -4.344 -1.744 1.00 0.00 O ATOM 150 CB ALA A 11 29.374 -6.019 -2.949 1.00 0.00 C ATOM 0 H ALA A 11 27.859 -4.258 -2.099 1.00 0.00 H new ATOM 0 HA ALA A 11 30.080 -5.638 -0.969 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.227 -6.641 -3.221 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.559 -6.653 -2.600 1.00 0.00 H new ATOM 0 HB3 ALA A 11 29.046 -5.453 -3.821 1.00 0.00 H new ATOM 156 N GLN A 12 30.734 -3.309 -3.245 1.00 0.00 N ATOM 157 CA GLN A 12 31.785 -2.419 -3.739 1.00 0.00 C ATOM 158 C GLN A 12 32.330 -1.560 -2.599 1.00 0.00 C ATOM 159 O GLN A 12 33.528 -1.283 -2.538 1.00 0.00 O ATOM 160 CB GLN A 12 31.253 -1.524 -4.862 1.00 0.00 C ATOM 161 CG GLN A 12 32.325 -1.072 -5.845 1.00 0.00 C ATOM 162 CD GLN A 12 32.972 0.242 -5.443 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.379 1.309 -5.595 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.195 0.170 -4.927 1.00 0.00 N ATOM 0 H GLN A 12 29.828 -3.183 -3.697 1.00 0.00 H new ATOM 0 HA GLN A 12 32.593 -3.032 -4.138 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.477 -2.062 -5.406 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.782 -0.645 -4.422 1.00 0.00 H new ATOM 0 HG2 GLN A 12 33.092 -1.843 -5.919 1.00 0.00 H new ATOM 0 HG3 GLN A 12 31.883 -0.966 -6.836 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.650 -0.736 -4.819 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.678 1.021 -4.639 1.00 0.00 H new ATOM 173 N TRP A 13 31.438 -1.160 -1.685 1.00 0.00 N ATOM 174 CA TRP A 13 31.817 -0.356 -0.527 1.00 0.00 C ATOM 175 C TRP A 13 32.934 -1.051 0.252 1.00 0.00 C ATOM 176 O TRP A 13 33.932 -0.426 0.609 1.00 0.00 O ATOM 177 CB TRP A 13 30.594 -0.130 0.367 1.00 0.00 C ATOM 178 CG TRP A 13 30.869 0.698 1.584 1.00 0.00 C ATOM 179 CD1 TRP A 13 30.951 2.058 1.654 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.089 0.212 2.908 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.210 2.446 2.946 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.300 1.329 3.735 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.128 -1.064 3.471 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.545 1.206 5.101 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.373 -1.186 4.826 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.578 -0.057 5.627 1.00 0.00 C ATOM 0 H TRP A 13 30.444 -1.384 -1.730 1.00 0.00 H new ATOM 0 HA TRP A 13 32.187 0.612 -0.865 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.813 0.354 -0.220 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.203 -1.098 0.680 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.830 2.730 0.817 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.318 3.408 3.266 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.970 -1.940 2.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.703 2.075 5.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.407 -2.168 5.274 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.766 -0.185 6.683 1.00 0.00 H new ATOM 197 N LEU A 14 32.767 -2.359 0.483 1.00 0.00 N ATOM 198 CA LEU A 14 33.770 -3.157 1.190 1.00 0.00 C ATOM 199 C LEU A 14 35.077 -3.188 0.398 1.00 0.00 C ATOM 200 O LEU A 14 36.163 -3.053 0.966 1.00 0.00 O ATOM 201 CB LEU A 14 33.270 -4.592 1.396 1.00 0.00 C ATOM 202 CG LEU A 14 32.098 -4.757 2.365 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.546 -6.171 2.287 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.532 -4.436 3.790 1.00 0.00 C ATOM 0 H LEU A 14 31.944 -2.886 0.189 1.00 0.00 H new ATOM 0 HA LEU A 14 33.945 -2.696 2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.976 -4.996 0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.102 -5.198 1.755 1.00 0.00 H new ATOM 0 HG LEU A 14 31.312 -4.058 2.079 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.712 -6.275 2.982 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.200 -6.371 1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.329 -6.882 2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.685 -4.559 4.465 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.334 -5.112 4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.888 -3.407 3.839 1.00 0.00 H new ATOM 216 N ALA A 15 34.954 -3.372 -0.921 1.00 0.00 N ATOM 217 CA ALA A 15 36.110 -3.426 -1.817 1.00 0.00 C ATOM 218 C ALA A 15 36.910 -2.121 -1.795 1.00 0.00 C ATOM 219 O ALA A 15 38.125 -2.133 -1.996 1.00 0.00 O ATOM 220 CB ALA A 15 35.657 -3.743 -3.237 1.00 0.00 C ATOM 0 H ALA A 15 34.057 -3.487 -1.393 1.00 0.00 H new ATOM 0 HA ALA A 15 36.767 -4.219 -1.461 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.525 -3.781 -3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.149 -4.707 -3.250 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.973 -2.968 -3.582 1.00 0.00 H new ATOM 226 N ASP A 16 36.224 -1.002 -1.550 1.00 0.00 N ATOM 227 CA ASP A 16 36.876 0.307 -1.503 1.00 0.00 C ATOM 228 C ASP A 16 37.455 0.612 -0.112 1.00 0.00 C ATOM 229 O ASP A 16 37.862 1.744 0.157 1.00 0.00 O ATOM 230 CB ASP A 16 35.883 1.400 -1.905 1.00 0.00 C ATOM 231 CG ASP A 16 36.488 2.416 -2.855 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.193 3.330 -2.379 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.254 2.297 -4.075 1.00 0.00 O1- ATOM 0 H ASP A 16 35.218 -0.977 -1.381 1.00 0.00 H new ATOM 0 HA ASP A 16 37.706 0.286 -2.209 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.014 0.941 -2.375 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.528 1.911 -1.010 1.00 0.00 H new HETATM 238 N DAL A 17 37.495 -0.396 0.766 1.00 0.00 N HETATM 239 CA DAL A 17 38.027 -0.221 2.117 1.00 0.00 C HETATM 240 CB DAL A 17 38.671 -1.514 2.599 1.00 0.00 C HETATM 241 C DAL A 17 36.946 0.232 3.104 1.00 0.00 C HETATM 242 O DAL A 17 37.263 0.743 4.179 1.00 0.00 O HETATM 0 HB3 DAL A 17 37.926 -2.310 2.609 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.485 -1.787 1.928 1.00 0.00 H new HETATM 0 HB1 DAL A 17 39.064 -1.372 3.606 1.00 0.00 H new HETATM 0 HA DAL A 17 38.781 0.565 2.074 1.00 0.00 H new HETATM 0 H DAL A 17 37.589 -1.295 0.293 1.00 0.00 H new ATOM 248 N GLY A 18 35.675 0.040 2.734 1.00 0.00 N ATOM 249 CA GLY A 18 34.570 0.431 3.597 1.00 0.00 C ATOM 250 C GLY A 18 34.591 1.908 3.951 1.00 0.00 C ATOM 251 O GLY A 18 34.263 2.753 3.116 1.00 0.00 O ATOM 0 H GLY A 18 35.394 -0.381 1.849 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.628 0.194 3.102 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.605 -0.158 4.514 1.00 0.00 H new ATOM 255 N TRP A 19 34.979 2.217 5.191 1.00 0.00 N ATOM 256 CA TRP A 19 35.045 3.605 5.655 1.00 0.00 C ATOM 257 C TRP A 19 36.137 4.389 4.927 1.00 0.00 C ATOM 258 O TRP A 19 36.037 5.608 4.779 1.00 0.00 O ATOM 259 CB TRP A 19 35.274 3.659 7.168 1.00 0.00 C ATOM 260 CG TRP A 19 34.003 3.554 7.954 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.625 2.529 8.772 1.00 0.00 C ATOM 262 CD2 TRP A 19 32.936 4.510 7.987 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.389 2.790 9.313 1.00 0.00 N ATOM 264 CE2 TRP A 19 31.947 4.001 8.846 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.725 5.748 7.373 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.762 4.687 9.107 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.551 6.428 7.634 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.583 5.896 8.493 1.00 0.00 C ATOM 0 H TRP A 19 35.252 1.526 5.890 1.00 0.00 H new ATOM 0 HA TRP A 19 34.087 4.072 5.427 1.00 0.00 H new ATOM 0 HB2 TRP A 19 35.943 2.849 7.458 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.776 4.593 7.421 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.211 1.643 8.966 1.00 0.00 H new ATOM 0 HE1 TRP A 19 31.883 2.182 9.957 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.466 6.165 6.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 30.013 4.279 9.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.377 7.386 7.167 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.675 6.452 8.675 1.00 0.00 H new ATOM 279 N ALA A 20 37.172 3.685 4.458 1.00 0.00 N ATOM 280 CA ALA A 20 38.267 4.320 3.729 1.00 0.00 C ATOM 281 C ALA A 20 37.985 4.327 2.223 1.00 0.00 C ATOM 282 O ALA A 20 38.885 4.101 1.411 1.00 0.00 O ATOM 283 CB ALA A 20 39.579 3.607 4.028 1.00 0.00 C ATOM 0 H ALA A 20 37.272 2.676 4.572 1.00 0.00 H new ATOM 0 HA ALA A 20 38.350 5.355 4.060 1.00 0.00 H new ATOM 0 HB1 ALA A 20 40.388 4.089 3.479 1.00 0.00 H new ATOM 0 HB2 ALA A 20 39.785 3.658 5.097 1.00 0.00 H new ATOM 0 HB3 ALA A 20 39.504 2.564 3.722 1.00 0.00 H new ATOM 289 N SER A 21 36.726 4.590 1.858 1.00 0.00 N ATOM 290 CA SER A 21 36.317 4.625 0.456 1.00 0.00 C ATOM 291 C SER A 21 36.274 6.059 -0.066 1.00 0.00 C ATOM 292 O SER A 21 35.574 6.895 0.546 1.00 0.00 O ATOM 293 CB SER A 21 34.947 3.959 0.288 1.00 0.00 C ATOM 294 OG SER A 21 34.480 4.076 -1.045 1.00 0.00 O ATOM 295 OXT SER A 21 36.942 6.335 -1.085 1.00 0.00 O1- ATOM 0 H SER A 21 35.973 4.782 2.519 1.00 0.00 H new ATOM 0 HA SER A 21 37.054 4.073 -0.127 1.00 0.00 H new ATOM 0 HB2 SER A 21 35.016 2.906 0.561 1.00 0.00 H new ATOM 0 HB3 SER A 21 34.230 4.419 0.969 1.00 0.00 H new ATOM 0 HG SER A 21 33.794 3.397 -1.212 1.00 0.00 H new TER 301 SER A 21