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+ 141:sc= -0.0206 (180deg=-0.24) 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= -0.227 X(o=-0.23,f=-0.23) USER MOD Single : A 21 SER OG : rot -100:sc= -0.0956 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 32.297 7.424 1.215 1.00 0.00 N ATOM 2 CA ARG A 1 30.828 7.202 1.327 1.00 0.00 C ATOM 3 C ARG A 1 30.498 6.206 2.442 1.00 0.00 C ATOM 4 O ARG A 1 31.148 5.167 2.555 1.00 0.00 O ATOM 5 CB ARG A 1 30.304 6.674 -0.016 1.00 0.00 C ATOM 6 CG ARG A 1 30.780 5.270 -0.356 1.00 0.00 C ATOM 7 CD ARG A 1 31.031 5.101 -1.846 1.00 0.00 C ATOM 8 NE ARG A 1 30.120 4.127 -2.452 1.00 0.00 N ATOM 9 CZ ARG A 1 30.431 2.847 -2.686 1.00 0.00 C ATOM 10 NH1 ARG A 1 31.631 2.367 -2.365 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 29.532 2.040 -3.243 1.00 0.00 N ATOM 0 H1 ARG A 1 32.561 7.499 0.212 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.554 8.304 1.707 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.803 6.625 1.648 1.00 0.00 H new ATOM 0 HA ARG A 1 30.348 8.148 1.575 1.00 0.00 H new ATOM 0 HB2 ARG A 1 29.214 6.683 0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 1 30.615 7.354 -0.809 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.697 5.055 0.193 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.035 4.545 -0.029 1.00 0.00 H new ATOM 0 HD2 ARG A 1 30.915 6.064 -2.344 1.00 0.00 H new ATOM 0 HD3 ARG A 1 32.061 4.781 -2.006 1.00 0.00 H new ATOM 0 HE ARG A 1 29.187 4.446 -2.713 1.00 0.00 H new ATOM 0 HH11 ARG A 1 32.326 2.977 -1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 1 31.855 1.389 -2.549 1.00 0.00 H new ATOM 0 HH21 ARG A 1 28.609 2.398 -3.490 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.765 1.064 -3.423 1.00 0.00 H new ATOM 27 N PRO A 2 29.480 6.499 3.282 1.00 0.00 N ATOM 28 CA PRO A 2 29.079 5.602 4.375 1.00 0.00 C ATOM 29 C PRO A 2 28.481 4.293 3.855 1.00 0.00 C ATOM 30 O PRO A 2 28.064 4.212 2.697 1.00 0.00 O ATOM 31 CB PRO A 2 28.010 6.395 5.144 1.00 0.00 C ATOM 32 CG PRO A 2 28.081 7.792 4.624 1.00 0.00 C ATOM 33 CD PRO A 2 28.643 7.708 3.233 1.00 0.00 C ATOM 0 HA PRO A 2 29.934 5.317 4.988 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.019 5.969 4.985 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.201 6.368 6.217 1.00 0.00 H new ATOM 0 HG2 PRO A 2 27.093 8.252 4.615 1.00 0.00 H new ATOM 0 HG3 PRO A 2 28.714 8.410 5.260 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.855 7.622 2.485 1.00 0.00 H new ATOM 0 HD3 PRO A 2 29.228 8.593 2.981 1.00 0.00 H new ATOM 41 N PRO A 3 28.425 3.247 4.706 1.00 0.00 N ATOM 42 CA PRO A 3 27.867 1.941 4.329 1.00 0.00 C ATOM 43 C PRO A 3 26.441 2.053 3.788 1.00 0.00 C ATOM 44 O PRO A 3 25.522 2.421 4.521 1.00 0.00 O ATOM 45 CB PRO A 3 27.875 1.139 5.639 1.00 0.00 C ATOM 46 CG PRO A 3 28.104 2.141 6.722 1.00 0.00 C ATOM 47 CD PRO A 3 28.894 3.254 6.100 1.00 0.00 C ATOM 0 HA PRO A 3 28.445 1.476 3.531 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.930 0.615 5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.661 0.384 5.631 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.158 2.509 7.118 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.647 1.696 7.556 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.700 4.209 6.587 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.967 3.075 6.167 1.00 0.00 H new ATOM 55 N PRO A 4 26.239 1.741 2.493 1.00 0.00 N ATOM 56 CA PRO A 4 24.920 1.815 1.864 1.00 0.00 C ATOM 57 C PRO A 4 24.061 0.583 2.158 1.00 0.00 C ATOM 58 O PRO A 4 24.548 -0.548 2.128 1.00 0.00 O ATOM 59 CB PRO A 4 25.261 1.905 0.379 1.00 0.00 C ATOM 60 CG PRO A 4 26.538 1.146 0.240 1.00 0.00 C ATOM 61 CD PRO A 4 27.305 1.352 1.523 1.00 0.00 C ATOM 0 HA PRO A 4 24.328 2.652 2.233 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.473 1.471 -0.236 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.379 2.941 0.061 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.343 0.087 0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.111 1.505 -0.615 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.822 0.444 1.834 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.061 2.130 1.421 1.00 0.00 H new ATOM 69 N SER A 5 22.781 0.820 2.452 1.00 0.00 N ATOM 70 CA SER A 5 21.835 -0.257 2.765 1.00 0.00 C ATOM 71 C SER A 5 21.789 -1.315 1.658 1.00 0.00 C ATOM 72 O SER A 5 21.981 -2.504 1.923 1.00 0.00 O ATOM 73 CB SER A 5 20.434 0.317 2.993 1.00 0.00 C ATOM 74 OG SER A 5 20.391 1.124 4.160 1.00 0.00 O ATOM 0 H SER A 5 22.372 1.754 2.480 1.00 0.00 H new ATOM 0 HA SER A 5 22.183 -0.742 3.677 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.136 0.909 2.128 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.715 -0.497 3.085 1.00 0.00 H new ATOM 0 HG SER A 5 19.485 1.478 4.280 1.00 0.00 H new ATOM 80 N ASP A 6 21.527 -0.875 0.423 1.00 0.00 N ATOM 81 CA ASP A 6 21.361 -1.787 -0.717 1.00 0.00 C ATOM 82 C ASP A 6 22.470 -2.845 -0.751 1.00 0.00 C ATOM 83 O ASP A 6 23.575 -2.613 -0.261 1.00 0.00 O ATOM 84 CB ASP A 6 21.352 -1.006 -2.038 1.00 0.00 C ATOM 85 CG ASP A 6 20.088 -0.185 -2.228 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.143 -0.358 -1.432 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.044 0.629 -3.173 1.00 0.00 O1- ATOM 0 H ASP A 6 21.425 0.112 0.185 1.00 0.00 H new ATOM 0 HA ASP A 6 20.404 -2.294 -0.594 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.218 -0.344 -2.069 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.454 -1.705 -2.868 1.00 0.00 H new HETATM 92 N AIB A 7 22.163 -4.005 -1.330 1.00 0.00 N HETATM 93 CA AIB A 7 23.106 -5.112 -1.326 1.00 0.00 C HETATM 94 C AIB A 7 24.247 -4.933 -2.315 1.00 0.00 C HETATM 95 O AIB A 7 25.387 -5.292 -2.018 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.844 -5.354 0.045 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.179 -6.291 -1.678 1.00 0.00 C HETATM 0 H AIB A 7 21.279 -4.197 -1.801 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.525 -6.199 -0.053 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.409 -4.462 0.316 1.00 0.00 H new HETATM 0 HB13 AIB A 7 23.109 -5.568 0.821 1.00 0.00 H new HETATM 0 HB21 AIB A 7 22.760 -7.213 -1.712 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.401 -6.381 -0.920 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.720 -6.115 -2.651 1.00 0.00 H new ATOM 105 N ALA A 8 23.938 -4.387 -3.494 1.00 0.00 N ATOM 106 CA ALA A 8 24.933 -4.228 -4.557 1.00 0.00 C ATOM 107 C ALA A 8 26.078 -3.306 -4.136 1.00 0.00 C ATOM 108 O ALA A 8 27.245 -3.708 -4.155 1.00 0.00 O ATOM 109 CB ALA A 8 24.272 -3.708 -5.826 1.00 0.00 C ATOM 0 H ALA A 8 23.007 -4.048 -3.736 1.00 0.00 H new ATOM 0 HA ALA A 8 25.362 -5.211 -4.754 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.023 -3.595 -6.607 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.510 -4.414 -6.155 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.809 -2.742 -5.625 1.00 0.00 H new ATOM 115 N ALA A 9 25.743 -2.069 -3.759 1.00 0.00 N ATOM 116 CA ALA A 9 26.760 -1.072 -3.425 1.00 0.00 C ATOM 117 C ALA A 9 27.519 -1.439 -2.149 1.00 0.00 C ATOM 118 O ALA A 9 28.692 -1.094 -2.009 1.00 0.00 O ATOM 119 CB ALA A 9 26.137 0.311 -3.297 1.00 0.00 C ATOM 0 H ALA A 9 24.782 -1.737 -3.678 1.00 0.00 H new ATOM 0 HA ALA A 9 27.481 -1.057 -4.243 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.911 1.037 -3.048 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.669 0.588 -4.242 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.384 0.299 -2.509 1.00 0.00 H new ATOM 125 N TYR A 10 26.855 -2.143 -1.223 1.00 0.00 N ATOM 126 CA TYR A 10 27.492 -2.529 0.039 1.00 0.00 C ATOM 127 C TYR A 10 28.723 -3.406 -0.217 1.00 0.00 C ATOM 128 O TYR A 10 29.703 -3.339 0.527 1.00 0.00 O ATOM 129 CB TYR A 10 26.505 -3.260 0.954 1.00 0.00 C ATOM 130 CG TYR A 10 26.972 -3.360 2.389 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.089 -2.225 3.182 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.300 -4.588 2.952 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.518 -2.309 4.492 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.730 -4.681 4.262 1.00 0.00 C ATOM 135 CZ TYR A 10 27.837 -3.538 5.028 1.00 0.00 C ATOM 136 OH TYR A 10 28.267 -3.627 6.332 1.00 0.00 O ATOM 0 H TYR A 10 25.888 -2.453 -1.323 1.00 0.00 H new ATOM 0 HA TYR A 10 27.813 -1.616 0.540 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.546 -2.742 0.928 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.336 -4.264 0.565 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.840 -1.260 2.766 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.217 -5.485 2.355 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.603 -1.416 5.093 1.00 0.00 H new ATOM 0 HE2 TYR A 10 27.981 -5.643 4.684 1.00 0.00 H new ATOM 0 HH TYR A 10 28.449 -4.564 6.553 1.00 0.00 H new ATOM 146 N ALA A 11 28.668 -4.219 -1.277 1.00 0.00 N ATOM 147 CA ALA A 11 29.775 -5.106 -1.630 1.00 0.00 C ATOM 148 C ALA A 11 30.985 -4.302 -2.101 1.00 0.00 C ATOM 149 O ALA A 11 32.082 -4.444 -1.556 1.00 0.00 O ATOM 150 CB ALA A 11 29.342 -6.098 -2.701 1.00 0.00 C ATOM 0 H ALA A 11 27.866 -4.279 -1.905 1.00 0.00 H new ATOM 0 HA ALA A 11 30.063 -5.663 -0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.178 -6.751 -2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.513 -6.698 -2.327 1.00 0.00 H new ATOM 0 HB3 ALA A 11 29.025 -5.556 -3.592 1.00 0.00 H new ATOM 156 N GLN A 12 30.774 -3.442 -3.104 1.00 0.00 N ATOM 157 CA GLN A 12 31.845 -2.596 -3.632 1.00 0.00 C ATOM 158 C GLN A 12 32.414 -1.710 -2.526 1.00 0.00 C ATOM 159 O GLN A 12 33.615 -1.439 -2.490 1.00 0.00 O ATOM 160 CB GLN A 12 31.328 -1.731 -4.786 1.00 0.00 C ATOM 161 CG GLN A 12 32.409 -1.322 -5.776 1.00 0.00 C ATOM 162 CD GLN A 12 33.051 -2.510 -6.468 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.410 -3.202 -7.260 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.326 -2.753 -6.175 1.00 0.00 N ATOM 0 H GLN A 12 29.873 -3.315 -3.564 1.00 0.00 H new ATOM 0 HA GLN A 12 32.638 -3.241 -4.010 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.549 -2.278 -5.317 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.865 -0.834 -4.376 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.977 -0.660 -6.526 1.00 0.00 H new ATOM 0 HG3 GLN A 12 33.178 -0.753 -5.253 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.820 -2.155 -5.513 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.809 -3.538 -6.612 1.00 0.00 H new ATOM 173 N TRP A 13 31.537 -1.281 -1.614 1.00 0.00 N ATOM 174 CA TRP A 13 31.929 -0.447 -0.481 1.00 0.00 C ATOM 175 C TRP A 13 33.014 -1.147 0.336 1.00 0.00 C ATOM 176 O TRP A 13 34.048 -0.555 0.642 1.00 0.00 O ATOM 177 CB TRP A 13 30.705 -0.159 0.391 1.00 0.00 C ATOM 178 CG TRP A 13 30.987 0.693 1.589 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.185 2.042 1.613 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.091 0.246 2.944 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.406 2.460 2.903 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.354 1.376 3.738 1.00 0.00 C ATOM 183 CE3 TRP A 13 30.986 -1.002 3.561 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.515 1.296 5.119 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.147 -1.084 4.931 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.408 0.060 5.698 1.00 0.00 C ATOM 0 H TRP A 13 30.542 -1.502 -1.642 1.00 0.00 H new ATOM 0 HA TRP A 13 32.331 0.497 -0.850 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.947 0.332 -0.219 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.281 -1.106 0.725 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.170 2.686 0.746 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.581 3.422 3.192 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.782 -1.888 2.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.717 2.176 5.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.071 -2.045 5.419 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.527 -0.036 6.767 1.00 0.00 H new ATOM 197 N LEU A 14 32.773 -2.422 0.663 1.00 0.00 N ATOM 198 CA LEU A 14 33.733 -3.223 1.423 1.00 0.00 C ATOM 199 C LEU A 14 35.052 -3.341 0.659 1.00 0.00 C ATOM 200 O LEU A 14 36.132 -3.216 1.239 1.00 0.00 O ATOM 201 CB LEU A 14 33.174 -4.627 1.684 1.00 0.00 C ATOM 202 CG LEU A 14 31.975 -4.703 2.633 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.369 -6.098 2.603 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.386 -4.332 4.051 1.00 0.00 C ATOM 0 H LEU A 14 31.919 -2.920 0.411 1.00 0.00 H new ATOM 0 HA LEU A 14 33.910 -2.723 2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.885 -5.065 0.729 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.974 -5.246 2.090 1.00 0.00 H new ATOM 0 HG LEU A 14 31.224 -3.988 2.298 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.517 -6.139 3.282 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.038 -6.329 1.591 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.117 -6.827 2.915 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.519 -4.393 4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.155 -5.022 4.399 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.779 -3.315 4.062 1.00 0.00 H new ATOM 216 N ALA A 15 34.945 -3.586 -0.650 1.00 0.00 N ATOM 217 CA ALA A 15 36.113 -3.729 -1.520 1.00 0.00 C ATOM 218 C ALA A 15 36.949 -2.446 -1.573 1.00 0.00 C ATOM 219 O ALA A 15 38.162 -2.502 -1.776 1.00 0.00 O ATOM 220 CB ALA A 15 35.671 -4.131 -2.922 1.00 0.00 C ATOM 0 H ALA A 15 34.052 -3.690 -1.133 1.00 0.00 H new ATOM 0 HA ALA A 15 36.745 -4.511 -1.100 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.546 -4.235 -3.563 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.138 -5.081 -2.877 1.00 0.00 H new ATOM 0 HB3 ALA A 15 35.012 -3.364 -3.329 1.00 0.00 H new ATOM 226 N ASP A 16 36.296 -1.295 -1.392 1.00 0.00 N ATOM 227 CA ASP A 16 36.985 -0.004 -1.425 1.00 0.00 C ATOM 228 C ASP A 16 37.489 0.416 -0.036 1.00 0.00 C ATOM 229 O ASP A 16 37.816 1.585 0.179 1.00 0.00 O ATOM 230 CB ASP A 16 36.051 1.071 -1.991 1.00 0.00 C ATOM 231 CG ASP A 16 36.729 1.938 -3.033 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.454 2.879 -2.646 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.535 1.676 -4.240 1.00 0.00 O1- ATOM 0 H ASP A 16 35.292 -1.232 -1.221 1.00 0.00 H new ATOM 0 HA ASP A 16 37.856 -0.112 -2.071 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.177 0.592 -2.434 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.691 1.701 -1.177 1.00 0.00 H new HETATM 238 N DAL A 17 37.556 -0.535 0.902 1.00 0.00 N HETATM 239 CA DAL A 17 38.025 -0.247 2.258 1.00 0.00 C HETATM 240 CB DAL A 17 38.584 -1.511 2.898 1.00 0.00 C HETATM 241 C DAL A 17 36.918 0.347 3.137 1.00 0.00 C HETATM 242 O DAL A 17 37.203 0.905 4.198 1.00 0.00 O HETATM 0 HB3 DAL A 17 37.804 -2.271 2.943 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.418 -1.882 2.303 1.00 0.00 H new HETATM 0 HB1 DAL A 17 38.930 -1.286 3.907 1.00 0.00 H new HETATM 0 HA DAL A 17 38.815 0.500 2.180 1.00 0.00 H new HETATM 0 H DAL A 17 37.634 -1.480 0.525 1.00 0.00 H new ATOM 248 N GLY A 18 35.663 0.219 2.696 1.00 0.00 N ATOM 249 CA GLY A 18 34.537 0.742 3.456 1.00 0.00 C ATOM 250 C GLY A 18 34.631 2.238 3.702 1.00 0.00 C ATOM 251 O GLY A 18 34.389 3.037 2.795 1.00 0.00 O ATOM 0 H GLY A 18 35.408 -0.240 1.822 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.612 0.525 2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.480 0.225 4.414 1.00 0.00 H new ATOM 255 N TRP A 19 34.984 2.617 4.933 1.00 0.00 N ATOM 256 CA TRP A 19 35.112 4.028 5.304 1.00 0.00 C ATOM 257 C TRP A 19 36.248 4.708 4.538 1.00 0.00 C ATOM 258 O TRP A 19 36.194 5.913 4.284 1.00 0.00 O ATOM 259 CB TRP A 19 35.334 4.163 6.812 1.00 0.00 C ATOM 260 CG TRP A 19 34.096 3.899 7.612 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.880 2.861 8.473 1.00 0.00 C ATOM 262 CD2 TRP A 19 32.896 4.682 7.618 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.621 2.953 9.016 1.00 0.00 N ATOM 264 CE2 TRP A 19 31.998 4.063 8.507 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.495 5.849 6.960 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.725 4.571 8.753 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.232 6.352 7.205 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.360 5.714 8.095 1.00 0.00 C ATOM 0 H TRP A 19 35.187 1.965 5.691 1.00 0.00 H new ATOM 0 HA TRP A 19 34.182 4.529 5.035 1.00 0.00 H new ATOM 0 HB2 TRP A 19 36.115 3.469 7.122 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.695 5.168 7.032 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.594 2.082 8.695 1.00 0.00 H new ATOM 0 HE1 TRP A 19 32.216 2.302 9.688 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.161 6.348 6.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 30.050 4.080 9.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 30.912 7.252 6.702 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.379 6.132 8.266 1.00 0.00 H new ATOM 279 N ALA A 20 37.268 3.932 4.161 1.00 0.00 N ATOM 280 CA ALA A 20 38.404 4.464 3.413 1.00 0.00 C ATOM 281 C ALA A 20 38.182 4.321 1.902 1.00 0.00 C ATOM 282 O ALA A 20 39.103 3.974 1.159 1.00 0.00 O ATOM 283 CB ALA A 20 39.687 3.759 3.836 1.00 0.00 C ATOM 0 H ALA A 20 37.328 2.934 4.363 1.00 0.00 H new ATOM 0 HA ALA A 20 38.497 5.526 3.639 1.00 0.00 H new ATOM 0 HB1 ALA A 20 40.527 4.164 3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 20 39.855 3.917 4.901 1.00 0.00 H new ATOM 0 HB3 ALA A 20 39.598 2.691 3.638 1.00 0.00 H new ATOM 289 N SER A 21 36.951 4.594 1.455 1.00 0.00 N ATOM 290 CA SER A 21 36.605 4.497 0.039 1.00 0.00 C ATOM 291 C SER A 21 36.710 5.860 -0.646 1.00 0.00 C ATOM 292 O SER A 21 36.079 6.821 -0.156 1.00 0.00 O ATOM 293 CB SER A 21 35.190 3.928 -0.126 1.00 0.00 C ATOM 294 OG SER A 21 34.788 3.935 -1.486 1.00 0.00 O ATOM 295 OXT SER A 21 37.423 5.952 -1.667 1.00 0.00 O1- ATOM 0 H SER A 21 36.180 4.884 2.057 1.00 0.00 H new ATOM 0 HA SER A 21 37.315 3.821 -0.437 1.00 0.00 H new ATOM 0 HB2 SER A 21 35.158 2.909 0.260 1.00 0.00 H new ATOM 0 HB3 SER A 21 34.488 4.515 0.466 1.00 0.00 H new ATOM 0 HG SER A 21 34.205 4.705 -1.651 1.00 0.00 H new TER 301 SER A 21