USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 hydrogens (0 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot -50:sc= 1.17 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -62:sc= 1.14 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.87 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0645 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N VAL A 3 -8.484 -6.155 0.768 1.00 0.00 N ATOM 27 CA VAL A 3 -7.848 -7.166 -0.069 1.00 0.00 C ATOM 28 C VAL A 3 -6.556 -7.674 0.569 1.00 0.00 C ATOM 29 O VAL A 3 -6.197 -7.270 1.674 1.00 0.00 O ATOM 30 CB VAL A 3 -7.542 -6.615 -1.475 1.00 0.00 C ATOM 31 CG1 VAL A 3 -8.828 -6.217 -2.184 1.00 0.00 C ATOM 32 CG2 VAL A 3 -6.587 -5.435 -1.392 1.00 0.00 C ATOM 0 HA VAL A 3 -8.550 -7.995 -0.160 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.061 -7.402 -2.055 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.592 -5.830 -3.175 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.476 -7.089 -2.279 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.339 -5.447 -1.606 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.383 -5.060 -2.395 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.038 -4.643 -0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.654 -5.754 -0.928 1.00 0.00 H new ATOM 42 N ARG A 4 -5.863 -8.565 -0.136 1.00 0.00 N ATOM 43 CA ARG A 4 -4.618 -9.135 0.364 1.00 0.00 C ATOM 44 C ARG A 4 -3.494 -8.102 0.358 1.00 0.00 C ATOM 45 O ARG A 4 -3.247 -7.444 -0.654 1.00 0.00 O ATOM 46 CB ARG A 4 -4.213 -10.360 -0.468 1.00 0.00 C ATOM 47 CG ARG A 4 -3.584 -10.023 -1.816 1.00 0.00 C ATOM 48 CD ARG A 4 -4.558 -9.302 -2.732 1.00 0.00 C ATOM 49 NE ARG A 4 -5.781 -10.074 -2.944 1.00 0.00 N ATOM 50 CZ ARG A 4 -6.773 -9.686 -3.743 1.00 0.00 C ATOM 51 NH1 ARG A 4 -6.692 -8.536 -4.403 1.00 0.00 N ATOM 52 NH2 ARG A 4 -7.850 -10.446 -3.879 1.00 0.00 N ATOM 0 H ARG A 4 -6.144 -8.907 -1.055 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.787 -9.448 1.394 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.509 -10.960 0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.095 -10.978 -0.636 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.703 -9.400 -1.660 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.244 -10.940 -2.297 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.811 -8.333 -2.302 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.079 -9.110 -3.692 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.880 -10.962 -2.451 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.867 -7.945 -4.299 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.455 -8.244 -5.014 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.919 -11.328 -3.372 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.610 -10.149 -4.491 1.00 0.00 H new ATOM 66 N GLN A 5 -2.819 -7.965 1.493 1.00 0.00 N ATOM 67 CA GLN A 5 -1.719 -7.016 1.621 1.00 0.00 C ATOM 68 C GLN A 5 -0.373 -7.723 1.492 1.00 0.00 C ATOM 69 O GLN A 5 -0.312 -8.946 1.367 1.00 0.00 O ATOM 70 CB GLN A 5 -1.797 -6.289 2.965 1.00 0.00 C ATOM 71 CG GLN A 5 -1.646 -7.212 4.164 1.00 0.00 C ATOM 72 CD GLN A 5 -1.722 -6.468 5.483 1.00 0.00 C ATOM 73 OE1 GLN A 5 -2.798 -6.303 6.055 1.00 0.00 O ATOM 74 NE2 GLN A 5 -0.573 -6.014 5.972 1.00 0.00 N ATOM 0 H GLN A 5 -3.014 -8.500 2.339 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.807 -6.287 0.815 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.018 -5.527 3.003 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.753 -5.771 3.034 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.427 -7.972 4.134 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.691 -7.733 4.099 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.296 -6.174 5.463 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.560 -5.506 6.856 1.00 0.00 H new ATOM 83 N TRP A 6 0.702 -6.943 1.520 1.00 0.00 N ATOM 84 CA TRP A 6 2.049 -7.489 1.408 1.00 0.00 C ATOM 85 C TRP A 6 3.089 -6.408 1.717 1.00 0.00 C ATOM 86 O TRP A 6 2.798 -5.450 2.433 1.00 0.00 O ATOM 87 CB TRP A 6 2.259 -8.083 0.009 1.00 0.00 C ATOM 88 CG TRP A 6 2.341 -7.053 -1.075 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.374 -6.156 -1.420 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.442 -6.816 -1.960 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.803 -5.377 -2.466 1.00 0.00 N ATOM 92 CE2 TRP A 6 3.070 -5.763 -2.815 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.708 -7.392 -2.114 1.00 0.00 C ATOM 94 CZ2 TRP A 6 3.915 -5.273 -3.808 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.546 -6.903 -3.099 1.00 0.00 C ATOM 96 CH2 TRP A 6 5.147 -5.854 -3.935 1.00 0.00 C ATOM 0 H TRP A 6 0.666 -5.928 1.620 1.00 0.00 H new ATOM 0 HA TRP A 6 2.174 -8.289 2.138 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.176 -8.673 0.008 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.440 -8.767 -0.213 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.410 -6.071 -0.940 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.266 -4.632 -2.911 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.025 -8.203 -1.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.609 -4.464 -4.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.526 -7.338 -3.226 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.825 -5.496 -4.696 1.00 0.00 H new ATOM 107 N SER A 7 4.299 -6.558 1.181 1.00 0.00 N ATOM 108 CA SER A 7 5.364 -5.591 1.419 1.00 0.00 C ATOM 109 C SER A 7 5.413 -4.533 0.319 1.00 0.00 C ATOM 110 O SER A 7 6.450 -3.907 0.095 1.00 0.00 O ATOM 111 CB SER A 7 6.713 -6.307 1.509 1.00 0.00 C ATOM 112 OG SER A 7 7.766 -5.385 1.738 1.00 0.00 O ATOM 0 H SER A 7 4.564 -7.339 0.581 1.00 0.00 H new ATOM 0 HA SER A 7 5.154 -5.089 2.363 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.686 -7.040 2.315 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.900 -6.855 0.585 1.00 0.00 H new ATOM 0 HG SER A 7 7.707 -4.653 1.089 1.00 0.00 H new ATOM 118 N GLY A 8 4.289 -4.332 -0.362 1.00 0.00 N ATOM 119 CA GLY A 8 4.236 -3.346 -1.425 1.00 0.00 C ATOM 120 C GLY A 8 4.319 -1.926 -0.903 1.00 0.00 C ATOM 121 O GLY A 8 4.887 -1.051 -1.554 1.00 0.00 O ATOM 0 H GLY A 8 3.416 -4.833 -0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.056 -3.522 -2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.310 -3.470 -1.986 1.00 0.00 H new ATOM 125 N TYR A 9 3.754 -1.697 0.275 1.00 0.00 N ATOM 126 CA TYR A 9 3.763 -0.371 0.881 1.00 0.00 C ATOM 127 C TYR A 9 5.188 0.136 1.070 1.00 0.00 C ATOM 128 O TYR A 9 6.020 -0.527 1.689 1.00 0.00 O ATOM 129 CB TYR A 9 3.032 -0.395 2.225 1.00 0.00 C ATOM 130 CG TYR A 9 3.100 0.916 2.978 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.620 2.090 2.412 1.00 0.00 C ATOM 132 CD2 TYR A 9 3.648 0.979 4.252 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.683 3.289 3.096 1.00 0.00 C ATOM 134 CE2 TYR A 9 3.716 2.174 4.942 1.00 0.00 C ATOM 135 CZ TYR A 9 3.232 3.326 4.361 1.00 0.00 C ATOM 136 OH TYR A 9 3.297 4.518 5.044 1.00 0.00 O ATOM 0 H TYR A 9 3.284 -2.412 0.830 1.00 0.00 H new ATOM 0 HA TYR A 9 3.244 0.310 0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.987 -0.653 2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.458 -1.183 2.846 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.191 2.065 1.421 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.028 0.078 4.712 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.304 4.193 2.642 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.146 2.205 5.932 1.00 0.00 H new ATOM 0 HH TYR A 9 3.710 4.371 5.920 1.00 0.00 H new ATOM 146 N ASP A 10 5.460 1.321 0.531 1.00 0.00 N ATOM 147 CA ASP A 10 6.779 1.930 0.642 1.00 0.00 C ATOM 148 C ASP A 10 6.709 3.210 1.472 1.00 0.00 C ATOM 149 O ASP A 10 6.401 4.281 0.948 1.00 0.00 O ATOM 150 CB ASP A 10 7.337 2.236 -0.749 1.00 0.00 C ATOM 151 CG ASP A 10 8.766 2.739 -0.701 1.00 0.00 C ATOM 152 OD1 ASP A 10 9.688 1.899 -0.632 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.962 3.970 -0.734 1.00 0.00 O ATOM 0 H ASP A 10 4.782 1.879 0.012 1.00 0.00 H new ATOM 0 HA ASP A 10 7.444 1.227 1.143 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.292 1.336 -1.362 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.708 2.983 -1.234 1.00 0.00 H new ATOM 158 N PRO A 11 6.990 3.118 2.786 1.00 0.00 N ATOM 159 CA PRO A 11 6.948 4.275 3.687 1.00 0.00 C ATOM 160 C PRO A 11 7.986 5.341 3.337 1.00 0.00 C ATOM 161 O PRO A 11 7.918 6.465 3.832 1.00 0.00 O ATOM 162 CB PRO A 11 7.243 3.676 5.065 1.00 0.00 C ATOM 163 CG PRO A 11 7.922 2.379 4.797 1.00 0.00 C ATOM 164 CD PRO A 11 7.370 1.880 3.494 1.00 0.00 C ATOM 0 HA PRO A 11 5.989 4.789 3.627 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.879 4.338 5.653 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.325 3.528 5.634 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.002 2.510 4.738 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.731 1.666 5.599 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.112 1.310 2.936 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.512 1.225 3.646 1.00 0.00 H new ATOM 172 N ARG A 12 8.944 4.984 2.485 1.00 0.00 N ATOM 173 CA ARG A 12 9.986 5.925 2.084 1.00 0.00 C ATOM 174 C ARG A 12 9.376 7.137 1.390 1.00 0.00 C ATOM 175 O ARG A 12 9.875 8.255 1.514 1.00 0.00 O ATOM 176 CB ARG A 12 10.993 5.250 1.150 1.00 0.00 C ATOM 177 CG ARG A 12 11.418 3.864 1.602 1.00 0.00 C ATOM 178 CD ARG A 12 12.497 3.290 0.699 1.00 0.00 C ATOM 179 NE ARG A 12 12.691 1.862 0.922 1.00 0.00 N ATOM 180 CZ ARG A 12 13.804 1.203 0.603 1.00 0.00 C ATOM 181 NH1 ARG A 12 14.825 1.841 0.045 1.00 0.00 N ATOM 182 NH2 ARG A 12 13.895 -0.097 0.845 1.00 0.00 N ATOM 0 H ARG A 12 9.020 4.059 2.062 1.00 0.00 H new ATOM 0 HA ARG A 12 10.505 6.255 2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.558 5.179 0.153 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.877 5.882 1.068 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.787 3.912 2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.553 3.200 1.605 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.227 3.461 -0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.435 3.816 0.876 1.00 0.00 H new ATOM 0 HE ARG A 12 11.928 1.336 1.348 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.760 2.842 -0.142 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.674 1.331 -0.197 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.113 -0.592 1.275 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.747 -0.603 0.601 1.00 0.00 H new ATOM 196 N THR A 13 8.290 6.904 0.658 1.00 0.00 N ATOM 197 CA THR A 13 7.607 7.974 -0.059 1.00 0.00 C ATOM 198 C THR A 13 6.092 7.845 0.055 1.00 0.00 C ATOM 199 O THR A 13 5.347 8.439 -0.724 1.00 0.00 O ATOM 200 CB THR A 13 8.002 7.987 -1.544 1.00 0.00 C ATOM 201 OG1 THR A 13 7.246 8.981 -2.248 1.00 0.00 O ATOM 202 CG2 THR A 13 7.770 6.621 -2.175 1.00 0.00 C ATOM 0 H THR A 13 7.865 5.984 0.546 1.00 0.00 H new ATOM 0 HA THR A 13 7.917 8.911 0.403 1.00 0.00 H new ATOM 0 HB THR A 13 9.063 8.227 -1.613 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.292 8.764 -2.196 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.056 6.653 -3.226 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.372 5.874 -1.657 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.716 6.357 -2.094 1.00 0.00 H new ATOM 210 N GLY A 14 5.650 7.069 1.034 1.00 0.00 N ATOM 211 CA GLY A 14 4.227 6.868 1.247 1.00 0.00 C ATOM 212 C GLY A 14 3.486 6.487 -0.022 1.00 0.00 C ATOM 213 O GLY A 14 2.678 7.261 -0.532 1.00 0.00 O ATOM 0 H GLY A 14 6.253 6.572 1.689 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.084 6.087 1.993 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.793 7.781 1.654 1.00 0.00 H new ATOM 217 N THR A 15 3.763 5.291 -0.531 1.00 0.00 N ATOM 218 CA THR A 15 3.113 4.812 -1.745 1.00 0.00 C ATOM 219 C THR A 15 3.077 3.288 -1.788 1.00 0.00 C ATOM 220 O THR A 15 3.722 2.617 -0.985 1.00 0.00 O ATOM 221 CB THR A 15 3.824 5.329 -3.009 1.00 0.00 C ATOM 222 OG1 THR A 15 5.204 4.943 -2.990 1.00 0.00 O ATOM 223 CG2 THR A 15 3.717 6.843 -3.112 1.00 0.00 C ATOM 0 H THR A 15 4.431 4.637 -0.123 1.00 0.00 H new ATOM 0 HA THR A 15 2.094 5.198 -1.726 1.00 0.00 H new ATOM 0 HB THR A 15 3.336 4.887 -3.878 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.648 5.275 -3.798 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.227 7.183 -4.013 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.667 7.131 -3.159 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.180 7.301 -2.238 1.00 0.00 H new ATOM 231 N TRP A 16 2.314 2.750 -2.734 1.00 0.00 N ATOM 232 CA TRP A 16 2.188 1.307 -2.892 1.00 0.00 C ATOM 233 C TRP A 16 2.625 0.874 -4.289 1.00 0.00 C ATOM 234 O TRP A 16 2.566 1.656 -5.238 1.00 0.00 O ATOM 235 CB TRP A 16 0.746 0.872 -2.629 1.00 0.00 C ATOM 236 CG TRP A 16 0.423 0.737 -1.174 1.00 0.00 C ATOM 237 CD1 TRP A 16 0.400 1.733 -0.241 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.075 -0.469 -0.480 1.00 0.00 C ATOM 239 NE1 TRP A 16 0.060 1.224 0.988 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.145 -0.126 0.867 1.00 0.00 C ATOM 241 CE3 TRP A 16 -0.073 -1.803 -0.869 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.504 -1.070 1.827 1.00 0.00 C ATOM 243 CZ3 TRP A 16 -0.430 -2.738 0.083 1.00 0.00 C ATOM 244 CH2 TRP A 16 -0.643 -2.368 1.417 1.00 0.00 C ATOM 0 H TRP A 16 1.772 3.295 -3.405 1.00 0.00 H new ATOM 0 HA TRP A 16 2.841 0.824 -2.165 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.068 1.597 -3.079 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.566 -0.082 -3.124 1.00 0.00 H new ATOM 0 HD1 TRP A 16 0.618 2.772 -0.441 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.026 1.762 1.850 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.089 -2.098 -1.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.667 -0.788 2.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.547 -3.772 -0.206 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.923 -3.123 2.137 1.00 0.00 H new ATOM 255 N ARG A 17 3.063 -0.376 -4.408 1.00 0.00 N ATOM 256 CA ARG A 17 3.517 -0.907 -5.689 1.00 0.00 C ATOM 257 C ARG A 17 2.395 -1.643 -6.414 1.00 0.00 C ATOM 258 O ARG A 17 1.932 -1.207 -7.468 1.00 0.00 O ATOM 259 CB ARG A 17 4.704 -1.850 -5.479 1.00 0.00 C ATOM 260 CG ARG A 17 5.826 -1.246 -4.653 1.00 0.00 C ATOM 261 CD ARG A 17 6.992 -2.211 -4.505 1.00 0.00 C ATOM 262 NE ARG A 17 7.555 -2.590 -5.800 1.00 0.00 N ATOM 263 CZ ARG A 17 8.533 -3.479 -5.951 1.00 0.00 C ATOM 264 NH1 ARG A 17 9.061 -4.081 -4.892 1.00 0.00 N ATOM 265 NH2 ARG A 17 8.989 -3.765 -7.162 1.00 0.00 N ATOM 0 H ARG A 17 3.113 -1.039 -3.634 1.00 0.00 H new ATOM 0 HA ARG A 17 3.828 -0.065 -6.308 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.353 -2.758 -4.989 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.099 -2.145 -6.451 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.172 -0.326 -5.125 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.448 -0.976 -3.667 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.768 -1.751 -3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.658 -3.105 -3.979 1.00 0.00 H new ATOM 0 HE ARG A 17 7.176 -2.147 -6.637 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.717 -3.863 -3.957 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.811 -4.762 -5.013 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.590 -3.303 -7.979 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.739 -4.447 -7.277 1.00 0.00 H new ATOM 279 N SER A 18 1.962 -2.759 -5.839 1.00 0.00 N ATOM 280 CA SER A 18 0.899 -3.565 -6.430 1.00 0.00 C ATOM 281 C SER A 18 -0.380 -2.751 -6.600 1.00 0.00 C ATOM 282 O SER A 18 -0.405 -1.549 -6.335 1.00 0.00 O ATOM 283 CB SER A 18 0.621 -4.794 -5.563 1.00 0.00 C ATOM 284 OG SER A 18 -0.386 -5.608 -6.142 1.00 0.00 O ATOM 0 H SER A 18 2.331 -3.127 -4.962 1.00 0.00 H new ATOM 0 HA SER A 18 1.233 -3.889 -7.416 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.537 -5.373 -5.442 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.310 -4.478 -4.567 1.00 0.00 H new ATOM 0 HG SER A 18 -0.545 -6.388 -5.570 1.00 0.00 H new ATOM 290 N SER A 19 -1.441 -3.417 -7.045 1.00 0.00 N ATOM 291 CA SER A 19 -2.726 -2.761 -7.251 1.00 0.00 C ATOM 292 C SER A 19 -3.500 -2.625 -5.940 1.00 0.00 C ATOM 293 O SER A 19 -4.605 -2.084 -5.918 1.00 0.00 O ATOM 294 CB SER A 19 -3.562 -3.543 -8.267 1.00 0.00 C ATOM 295 OG SER A 19 -2.900 -3.621 -9.518 1.00 0.00 O ATOM 0 H SER A 19 -1.435 -4.412 -7.270 1.00 0.00 H new ATOM 0 HA SER A 19 -2.530 -1.760 -7.636 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.753 -4.548 -7.890 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.531 -3.060 -8.394 1.00 0.00 H new ATOM 0 HG SER A 19 -3.453 -4.127 -10.150 1.00 0.00 H new ATOM 301 N ILE A 20 -2.919 -3.117 -4.847 1.00 0.00 N ATOM 302 CA ILE A 20 -3.566 -3.041 -3.543 1.00 0.00 C ATOM 303 C ILE A 20 -3.786 -1.588 -3.140 1.00 0.00 C ATOM 304 O ILE A 20 -3.138 -0.686 -3.673 1.00 0.00 O ATOM 305 CB ILE A 20 -2.728 -3.751 -2.457 1.00 0.00 C ATOM 306 CG1 ILE A 20 -2.364 -5.167 -2.905 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.485 -3.791 -1.138 1.00 0.00 C ATOM 308 CD1 ILE A 20 -3.566 -6.024 -3.242 1.00 0.00 C ATOM 0 H ILE A 20 -2.005 -3.570 -4.840 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.528 -3.546 -3.626 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.808 -3.186 -2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.715 -5.107 -3.778 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.792 -5.653 -2.115 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.878 -4.295 -0.386 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.699 -2.774 -0.810 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.421 -4.333 -1.272 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.232 -7.014 -3.552 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.206 -6.115 -2.364 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.127 -5.561 -4.053 1.00 0.00 H new ATOM 320 N ALA A 21 -4.702 -1.363 -2.202 1.00 0.00 N ATOM 321 CA ALA A 21 -5.003 -0.012 -1.733 1.00 0.00 C ATOM 322 C ALA A 21 -3.724 0.775 -1.463 1.00 0.00 C ATOM 323 O ALA A 21 -2.876 0.350 -0.677 1.00 0.00 O ATOM 324 CB ALA A 21 -5.866 -0.064 -0.483 1.00 0.00 C ATOM 0 H ALA A 21 -5.249 -2.097 -1.752 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.555 0.502 -2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.081 0.950 -0.147 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.801 -0.578 -0.707 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.336 -0.602 0.303 1.00 0.00 H new ATOM 330 N TYR A 22 -3.593 1.920 -2.120 1.00 0.00 N ATOM 331 CA TYR A 22 -2.412 2.760 -1.958 1.00 0.00 C ATOM 332 C TYR A 22 -2.710 3.970 -1.081 1.00 0.00 C ATOM 333 O TYR A 22 -3.859 4.216 -0.714 1.00 0.00 O ATOM 334 CB TYR A 22 -1.896 3.221 -3.324 1.00 0.00 C ATOM 335 CG TYR A 22 -2.871 4.098 -4.079 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.975 3.550 -4.722 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.686 5.472 -4.150 1.00 0.00 C ATOM 338 CE1 TYR A 22 -4.865 4.348 -5.415 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.573 6.277 -4.841 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.660 5.710 -5.471 1.00 0.00 C ATOM 341 OH TYR A 22 -5.545 6.507 -6.158 1.00 0.00 O ATOM 0 H TYR A 22 -4.288 2.289 -2.769 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.644 2.163 -1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.963 3.767 -3.185 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.665 2.345 -3.930 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.140 2.483 -4.679 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.835 5.920 -3.658 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.717 3.907 -5.910 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.415 7.344 -4.887 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.257 7.442 -6.099 1.00 0.00 H new ATOM 351 N GLY A 23 -1.665 4.721 -0.751 1.00 0.00 N ATOM 352 CA GLY A 23 -1.831 5.897 0.082 1.00 0.00 C ATOM 353 C GLY A 23 -2.269 5.554 1.491 1.00 0.00 C ATOM 354 O GLY A 23 -3.221 6.134 2.012 1.00 0.00 O ATOM 0 H GLY A 23 -0.706 4.536 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.890 6.446 0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.568 6.559 -0.373 1.00 0.00 H new ATOM 358 N GLY A 24 -1.572 4.606 2.111 1.00 0.00 N ATOM 359 CA GLY A 24 -1.908 4.201 3.464 1.00 0.00 C ATOM 360 C GLY A 24 -2.372 2.760 3.540 1.00 0.00 C ATOM 361 O GLY A 24 -1.646 1.892 4.024 1.00 0.00 O ATOM 0 H GLY A 24 -0.780 4.111 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.037 4.333 4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.692 4.853 3.851 1.00 0.00 H new ATOM 365 N GLY A 25 -3.584 2.505 3.059 1.00 0.00 N ATOM 366 CA GLY A 25 -4.122 1.157 3.083 1.00 0.00 C ATOM 367 C GLY A 25 -5.082 0.936 4.236 1.00 0.00 C ATOM 368 O GLY A 25 -4.622 0.526 5.322 1.00 0.00 O ATOM 369 OXT GLY A 25 -6.295 1.175 4.053 1.00 0.00 O ATOM 0 H GLY A 25 -4.203 3.207 2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.636 0.958 2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.302 0.443 3.155 1.00 0.00 H new