USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 Set 1.1: A 16 GLN : amide:sc= -3.95! C(o=-3.4!,f=-5.9!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -144:sc= 0.553 (180deg=-0.0154) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.246 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -132:sc= -0.19 (180deg=-0.847) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP A 3 11.026 -6.308 -4.780 1.00 0.00 N ATOM 32 CA ASP A 3 12.132 -6.634 -5.727 1.00 0.00 C ATOM 33 C ASP A 3 13.355 -5.761 -5.415 1.00 0.00 C ATOM 34 O ASP A 3 13.652 -4.828 -6.135 1.00 0.00 O ATOM 35 CB ASP A 3 11.666 -6.343 -7.153 1.00 0.00 C ATOM 36 CG ASP A 3 12.537 -7.117 -8.144 1.00 0.00 C ATOM 37 OD1 ASP A 3 12.358 -8.320 -8.246 1.00 0.00 O ATOM 38 OD2 ASP A 3 13.368 -6.494 -8.783 1.00 0.00 O ATOM 0 HA ASP A 3 12.400 -7.686 -5.625 1.00 0.00 H new ATOM 0 HB2 ASP A 3 10.621 -6.629 -7.271 1.00 0.00 H new ATOM 0 HB3 ASP A 3 11.728 -5.274 -7.356 1.00 0.00 H new ATOM 43 N GLY A 4 14.067 -6.034 -4.348 1.00 0.00 N ATOM 44 CA GLY A 4 15.252 -5.187 -4.023 1.00 0.00 C ATOM 45 C GLY A 4 14.756 -3.822 -3.557 1.00 0.00 C ATOM 46 O GLY A 4 14.162 -3.703 -2.505 1.00 0.00 O ATOM 0 H GLY A 4 13.881 -6.797 -3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.853 -5.658 -3.245 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.892 -5.079 -4.898 1.00 0.00 H new ATOM 50 N ILE A 5 14.985 -2.797 -4.340 1.00 0.00 N ATOM 51 CA ILE A 5 14.516 -1.429 -3.958 1.00 0.00 C ATOM 52 C ILE A 5 13.156 -1.526 -3.262 1.00 0.00 C ATOM 53 O ILE A 5 12.824 -0.720 -2.416 1.00 0.00 O ATOM 54 CB ILE A 5 14.403 -0.565 -5.219 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.482 0.633 -4.958 1.00 0.00 C ATOM 56 CG2 ILE A 5 13.834 -1.408 -6.357 1.00 0.00 C ATOM 57 CD1 ILE A 5 13.282 1.419 -6.255 1.00 0.00 C ATOM 0 H ILE A 5 15.479 -2.849 -5.231 1.00 0.00 H new ATOM 0 HA ILE A 5 15.230 -0.973 -3.272 1.00 0.00 H new ATOM 0 HB ILE A 5 15.392 -0.197 -5.491 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.520 0.289 -4.577 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.915 1.278 -4.193 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.752 -0.797 -7.256 1.00 0.00 H new ATOM 0 HG22 ILE A 5 14.496 -2.252 -6.551 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.847 -1.777 -6.078 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.627 2.270 -6.067 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.246 1.776 -6.617 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.830 0.772 -7.007 1.00 0.00 H new ATOM 69 N PHE A 6 12.369 -2.505 -3.607 1.00 0.00 N ATOM 70 CA PHE A 6 11.041 -2.647 -2.955 1.00 0.00 C ATOM 71 C PHE A 6 11.056 -3.843 -2.000 1.00 0.00 C ATOM 72 O PHE A 6 10.504 -4.885 -2.292 1.00 0.00 O ATOM 73 CB PHE A 6 9.973 -2.863 -4.022 1.00 0.00 C ATOM 74 CG PHE A 6 9.218 -1.577 -4.222 1.00 0.00 C ATOM 75 CD1 PHE A 6 9.764 -0.565 -5.017 1.00 0.00 C ATOM 76 CD2 PHE A 6 7.973 -1.396 -3.611 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.063 0.632 -5.205 1.00 0.00 C ATOM 78 CE2 PHE A 6 7.271 -0.200 -3.797 1.00 0.00 C ATOM 79 CZ PHE A 6 7.816 0.815 -4.595 1.00 0.00 C ATOM 0 H PHE A 6 12.588 -3.211 -4.310 1.00 0.00 H new ATOM 0 HA PHE A 6 10.819 -1.741 -2.392 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.434 -3.179 -4.958 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.291 -3.657 -3.718 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.726 -0.707 -5.486 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.554 -2.179 -2.996 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.484 1.414 -5.820 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.309 -0.059 -3.326 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.274 1.738 -4.739 1.00 0.00 H new ATOM 89 N THR A 7 11.671 -3.702 -0.856 1.00 0.00 N ATOM 90 CA THR A 7 11.703 -4.828 0.114 1.00 0.00 C ATOM 91 C THR A 7 12.403 -4.366 1.391 1.00 0.00 C ATOM 92 O THR A 7 12.214 -3.252 1.836 1.00 0.00 O ATOM 93 CB THR A 7 12.436 -6.029 -0.494 1.00 0.00 C ATOM 94 OG1 THR A 7 12.366 -7.127 0.405 1.00 0.00 O ATOM 95 CG2 THR A 7 13.901 -5.679 -0.754 1.00 0.00 C ATOM 0 H THR A 7 12.152 -2.855 -0.554 1.00 0.00 H new ATOM 0 HA THR A 7 10.685 -5.136 0.351 1.00 0.00 H new ATOM 0 HB THR A 7 11.962 -6.293 -1.439 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.833 -7.897 0.018 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.410 -6.541 -1.186 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.957 -4.840 -1.447 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.382 -5.407 0.185 1.00 0.00 H new ATOM 103 N ASP A 8 13.198 -5.202 1.996 1.00 0.00 N ATOM 104 CA ASP A 8 13.879 -4.779 3.248 1.00 0.00 C ATOM 105 C ASP A 8 15.320 -4.367 2.949 1.00 0.00 C ATOM 106 O ASP A 8 15.710 -3.242 3.192 1.00 0.00 O ATOM 107 CB ASP A 8 13.874 -5.935 4.246 1.00 0.00 C ATOM 108 CG ASP A 8 14.711 -5.557 5.469 1.00 0.00 C ATOM 109 OD1 ASP A 8 15.910 -5.783 5.435 1.00 0.00 O ATOM 110 OD2 ASP A 8 14.140 -5.048 6.419 1.00 0.00 O ATOM 0 H ASP A 8 13.404 -6.150 1.681 1.00 0.00 H new ATOM 0 HA ASP A 8 13.348 -3.927 3.672 1.00 0.00 H new ATOM 0 HB2 ASP A 8 12.852 -6.164 4.548 1.00 0.00 H new ATOM 0 HB3 ASP A 8 14.278 -6.834 3.780 1.00 0.00 H new ATOM 115 N SER A 9 16.115 -5.270 2.437 1.00 0.00 N ATOM 116 CA SER A 9 17.538 -4.932 2.134 1.00 0.00 C ATOM 117 C SER A 9 17.635 -3.509 1.575 1.00 0.00 C ATOM 118 O SER A 9 18.229 -2.640 2.175 1.00 0.00 O ATOM 119 CB SER A 9 18.094 -5.908 1.104 1.00 0.00 C ATOM 120 OG SER A 9 17.044 -6.346 0.252 1.00 0.00 O ATOM 0 H SER A 9 15.841 -6.227 2.215 1.00 0.00 H new ATOM 0 HA SER A 9 18.115 -5.000 3.056 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.877 -5.427 0.517 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.550 -6.762 1.605 1.00 0.00 H new ATOM 0 HG SER A 9 17.401 -6.972 -0.412 1.00 0.00 H new ATOM 126 N TYR A 10 17.062 -3.263 0.429 1.00 0.00 N ATOM 127 CA TYR A 10 17.129 -1.897 -0.161 1.00 0.00 C ATOM 128 C TYR A 10 16.899 -0.852 0.934 1.00 0.00 C ATOM 129 O TYR A 10 17.639 0.100 1.064 1.00 0.00 O ATOM 130 CB TYR A 10 16.074 -1.785 -1.276 1.00 0.00 C ATOM 131 CG TYR A 10 14.989 -0.781 -0.928 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.904 -1.172 -0.135 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.071 0.536 -1.401 1.00 0.00 C ATOM 134 CE1 TYR A 10 12.902 -0.249 0.187 1.00 0.00 C ATOM 135 CE2 TYR A 10 14.069 1.458 -1.078 1.00 0.00 C ATOM 136 CZ TYR A 10 12.984 1.066 -0.285 1.00 0.00 C ATOM 137 OH TYR A 10 11.996 1.975 0.032 1.00 0.00 O ATOM 0 H TYR A 10 16.550 -3.950 -0.125 1.00 0.00 H new ATOM 0 HA TYR A 10 18.113 -1.716 -0.593 1.00 0.00 H new ATOM 0 HB2 TYR A 10 16.559 -1.488 -2.206 1.00 0.00 H new ATOM 0 HB3 TYR A 10 15.623 -2.762 -1.449 1.00 0.00 H new ATOM 0 HD1 TYR A 10 13.840 -2.187 0.229 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.907 0.839 -2.014 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.066 -0.552 0.800 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.133 2.473 -1.441 1.00 0.00 H new ATOM 0 HH TYR A 10 12.206 2.842 -0.374 1.00 0.00 H new ATOM 147 N SER A 11 15.882 -1.023 1.724 1.00 0.00 N ATOM 148 CA SER A 11 15.622 -0.039 2.802 1.00 0.00 C ATOM 149 C SER A 11 16.889 0.111 3.642 1.00 0.00 C ATOM 150 O SER A 11 17.439 1.188 3.761 1.00 0.00 O ATOM 151 CB SER A 11 14.464 -0.535 3.657 1.00 0.00 C ATOM 152 OG SER A 11 14.327 0.298 4.801 1.00 0.00 O ATOM 0 H SER A 11 15.222 -1.799 1.670 1.00 0.00 H new ATOM 0 HA SER A 11 15.356 0.932 2.383 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.541 -0.529 3.077 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.640 -1.566 3.964 1.00 0.00 H new ATOM 0 HG SER A 11 13.580 -0.021 5.350 1.00 0.00 H new ATOM 158 N ARG A 12 17.378 -0.962 4.200 1.00 0.00 N ATOM 159 CA ARG A 12 18.632 -0.868 4.996 1.00 0.00 C ATOM 160 C ARG A 12 19.761 -0.469 4.046 1.00 0.00 C ATOM 161 O ARG A 12 20.764 0.091 4.442 1.00 0.00 O ATOM 162 CB ARG A 12 18.938 -2.228 5.643 1.00 0.00 C ATOM 163 CG ARG A 12 19.522 -3.198 4.610 1.00 0.00 C ATOM 164 CD ARG A 12 20.133 -4.400 5.332 1.00 0.00 C ATOM 165 NE ARG A 12 19.125 -4.987 6.259 1.00 0.00 N ATOM 166 CZ ARG A 12 19.227 -6.234 6.628 1.00 0.00 C ATOM 167 NH1 ARG A 12 20.269 -6.631 7.305 1.00 0.00 N ATOM 168 NH2 ARG A 12 18.286 -7.085 6.320 1.00 0.00 N ATOM 0 H ARG A 12 16.966 -1.893 4.140 1.00 0.00 H new ATOM 0 HA ARG A 12 18.529 -0.127 5.789 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.642 -2.096 6.464 1.00 0.00 H new ATOM 0 HB3 ARG A 12 18.027 -2.647 6.069 1.00 0.00 H new ATOM 0 HG2 ARG A 12 18.742 -3.529 3.924 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.281 -2.695 4.011 1.00 0.00 H new ATOM 0 HD2 ARG A 12 20.455 -5.148 4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 12 21.019 -4.092 5.888 1.00 0.00 H new ATOM 0 HE ARG A 12 18.355 -4.414 6.605 1.00 0.00 H new ATOM 0 HH11 ARG A 12 21.004 -5.966 7.546 1.00 0.00 H new ATOM 0 HH12 ARG A 12 20.349 -7.606 7.593 1.00 0.00 H new ATOM 0 HH21 ARG A 12 17.471 -6.775 5.791 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.366 -8.060 6.609 1.00 0.00 H new ATOM 182 N TYR A 13 19.582 -0.752 2.784 1.00 0.00 N ATOM 183 CA TYR A 13 20.606 -0.398 1.767 1.00 0.00 C ATOM 184 C TYR A 13 20.302 1.016 1.249 1.00 0.00 C ATOM 185 O TYR A 13 20.947 1.516 0.349 1.00 0.00 O ATOM 186 CB TYR A 13 20.541 -1.446 0.635 1.00 0.00 C ATOM 187 CG TYR A 13 20.675 -0.805 -0.729 1.00 0.00 C ATOM 188 CD1 TYR A 13 19.607 -0.082 -1.276 1.00 0.00 C ATOM 189 CD2 TYR A 13 21.867 -0.939 -1.445 1.00 0.00 C ATOM 190 CE1 TYR A 13 19.734 0.506 -2.539 1.00 0.00 C ATOM 191 CE2 TYR A 13 21.996 -0.352 -2.708 1.00 0.00 C ATOM 192 CZ TYR A 13 20.929 0.371 -3.256 1.00 0.00 C ATOM 193 OH TYR A 13 21.055 0.951 -4.502 1.00 0.00 O ATOM 0 H TYR A 13 18.756 -1.221 2.412 1.00 0.00 H new ATOM 0 HA TYR A 13 21.613 -0.402 2.185 1.00 0.00 H new ATOM 0 HB2 TYR A 13 21.336 -2.180 0.772 1.00 0.00 H new ATOM 0 HB3 TYR A 13 19.596 -1.986 0.692 1.00 0.00 H new ATOM 0 HD1 TYR A 13 18.685 0.021 -0.723 1.00 0.00 H new ATOM 0 HD2 TYR A 13 22.690 -1.497 -1.023 1.00 0.00 H new ATOM 0 HE1 TYR A 13 18.911 1.064 -2.961 1.00 0.00 H new ATOM 0 HE2 TYR A 13 22.918 -0.456 -3.260 1.00 0.00 H new ATOM 0 HH TYR A 13 21.947 0.763 -4.862 1.00 0.00 H new ATOM 203 N ARG A 14 19.323 1.659 1.828 1.00 0.00 N ATOM 204 CA ARG A 14 18.962 3.040 1.399 1.00 0.00 C ATOM 205 C ARG A 14 19.445 4.028 2.463 1.00 0.00 C ATOM 206 O ARG A 14 20.412 4.737 2.271 1.00 0.00 O ATOM 207 CB ARG A 14 17.440 3.150 1.247 1.00 0.00 C ATOM 208 CG ARG A 14 16.998 2.395 -0.007 1.00 0.00 C ATOM 209 CD ARG A 14 16.386 3.379 -1.007 1.00 0.00 C ATOM 210 NE ARG A 14 17.436 4.326 -1.477 1.00 0.00 N ATOM 211 CZ ARG A 14 17.100 5.513 -1.905 1.00 0.00 C ATOM 212 NH1 ARG A 14 16.256 6.238 -1.223 1.00 0.00 N ATOM 213 NH2 ARG A 14 17.606 5.974 -3.016 1.00 0.00 N ATOM 0 H ARG A 14 18.754 1.283 2.586 1.00 0.00 H new ATOM 0 HA ARG A 14 19.432 3.266 0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 14 16.945 2.738 2.126 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.145 4.197 1.177 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.850 1.886 -0.457 1.00 0.00 H new ATOM 0 HG3 ARG A 14 16.270 1.627 0.256 1.00 0.00 H new ATOM 0 HD2 ARG A 14 15.963 2.838 -1.854 1.00 0.00 H new ATOM 0 HD3 ARG A 14 15.569 3.928 -0.540 1.00 0.00 H new ATOM 0 HE ARG A 14 18.417 4.047 -1.464 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.859 5.877 -0.355 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.994 7.165 -1.557 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.264 5.407 -3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.343 6.901 -3.350 1.00 0.00 H new ATOM 227 N LYS A 15 18.782 4.071 3.588 1.00 0.00 N ATOM 228 CA LYS A 15 19.211 5.002 4.670 1.00 0.00 C ATOM 229 C LYS A 15 20.734 4.937 4.810 1.00 0.00 C ATOM 230 O LYS A 15 21.427 5.922 4.648 1.00 0.00 O ATOM 231 CB LYS A 15 18.566 4.590 5.999 1.00 0.00 C ATOM 232 CG LYS A 15 17.139 4.080 5.764 1.00 0.00 C ATOM 233 CD LYS A 15 16.415 4.994 4.773 1.00 0.00 C ATOM 234 CE LYS A 15 14.943 5.114 5.172 1.00 0.00 C ATOM 235 NZ LYS A 15 14.481 6.514 4.953 1.00 0.00 N ATOM 0 H LYS A 15 17.963 3.502 3.804 1.00 0.00 H new ATOM 0 HA LYS A 15 18.900 6.016 4.418 1.00 0.00 H new ATOM 0 HB2 LYS A 15 19.163 3.812 6.475 1.00 0.00 H new ATOM 0 HB3 LYS A 15 18.548 5.440 6.681 1.00 0.00 H new ATOM 0 HG2 LYS A 15 17.167 3.061 5.378 1.00 0.00 H new ATOM 0 HG3 LYS A 15 16.595 4.049 6.708 1.00 0.00 H new ATOM 0 HD2 LYS A 15 16.882 5.979 4.763 1.00 0.00 H new ATOM 0 HD3 LYS A 15 16.498 4.592 3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 15 14.338 4.424 4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.815 4.837 6.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.480 6.596 5.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.051 7.162 5.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.589 6.762 3.949 1.00 0.00 H new ATOM 249 N GLN A 16 21.257 3.779 5.109 1.00 0.00 N ATOM 250 CA GLN A 16 22.736 3.640 5.262 1.00 0.00 C ATOM 251 C GLN A 16 23.444 4.390 4.132 1.00 0.00 C ATOM 252 O GLN A 16 24.487 4.982 4.327 1.00 0.00 O ATOM 253 CB GLN A 16 23.127 2.158 5.206 1.00 0.00 C ATOM 254 CG GLN A 16 22.910 1.620 3.790 1.00 0.00 C ATOM 255 CD GLN A 16 23.395 0.171 3.715 1.00 0.00 C ATOM 256 OE1 GLN A 16 23.926 -0.252 2.707 1.00 0.00 O ATOM 257 NE2 GLN A 16 23.236 -0.612 4.747 1.00 0.00 N ATOM 0 H GLN A 16 20.724 2.921 5.254 1.00 0.00 H new ATOM 0 HA GLN A 16 23.035 4.059 6.223 1.00 0.00 H new ATOM 0 HB2 GLN A 16 24.171 2.036 5.496 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.530 1.587 5.918 1.00 0.00 H new ATOM 0 HG2 GLN A 16 21.854 1.675 3.526 1.00 0.00 H new ATOM 0 HG3 GLN A 16 23.451 2.234 3.070 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.790 -0.257 5.593 1.00 0.00 H new ATOM 0 HE22 GLN A 16 23.557 -1.579 4.708 1.00 0.00 H new ATOM 266 N MET A 17 22.890 4.360 2.950 1.00 0.00 N ATOM 267 CA MET A 17 23.533 5.063 1.800 1.00 0.00 C ATOM 268 C MET A 17 24.075 6.421 2.249 1.00 0.00 C ATOM 269 O MET A 17 25.271 6.631 2.307 1.00 0.00 O ATOM 270 CB MET A 17 22.507 5.273 0.683 1.00 0.00 C ATOM 271 CG MET A 17 23.175 5.982 -0.496 1.00 0.00 C ATOM 272 SD MET A 17 22.564 5.277 -2.048 1.00 0.00 S ATOM 273 CE MET A 17 23.378 3.667 -1.903 1.00 0.00 C ATOM 0 H MET A 17 22.018 3.878 2.730 1.00 0.00 H new ATOM 0 HA MET A 17 24.356 4.451 1.431 1.00 0.00 H new ATOM 0 HB2 MET A 17 22.102 4.313 0.362 1.00 0.00 H new ATOM 0 HB3 MET A 17 21.669 5.866 1.051 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.961 7.050 -0.460 1.00 0.00 H new ATOM 0 HG3 MET A 17 24.258 5.871 -0.435 1.00 0.00 H new ATOM 0 HE1 MET A 17 23.879 3.427 -2.841 1.00 0.00 H new ATOM 0 HE2 MET A 17 24.112 3.701 -1.098 1.00 0.00 H new ATOM 0 HE3 MET A 17 22.634 2.901 -1.683 1.00 0.00 H new ATOM 283 N ALA A 18 23.208 7.346 2.556 1.00 0.00 N ATOM 284 CA ALA A 18 23.675 8.693 2.990 1.00 0.00 C ATOM 285 C ALA A 18 24.863 8.552 3.939 1.00 0.00 C ATOM 286 O ALA A 18 25.918 9.109 3.714 1.00 0.00 O ATOM 287 CB ALA A 18 22.535 9.421 3.703 1.00 0.00 C ATOM 0 H ALA A 18 22.195 7.227 2.525 1.00 0.00 H new ATOM 0 HA ALA A 18 23.984 9.265 2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 18 22.875 10.406 4.021 1.00 0.00 H new ATOM 0 HB2 ALA A 18 21.691 9.531 3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 18 22.225 8.845 4.575 1.00 0.00 H new ATOM 293 N VAL A 19 24.694 7.817 4.999 1.00 0.00 N ATOM 294 CA VAL A 19 25.814 7.637 5.973 1.00 0.00 C ATOM 295 C VAL A 19 27.139 7.442 5.216 1.00 0.00 C ATOM 296 O VAL A 19 28.102 8.146 5.448 1.00 0.00 O ATOM 297 CB VAL A 19 25.530 6.412 6.861 1.00 0.00 C ATOM 298 CG1 VAL A 19 26.839 5.856 7.433 1.00 0.00 C ATOM 299 CG2 VAL A 19 24.618 6.823 8.021 1.00 0.00 C ATOM 0 H VAL A 19 23.830 7.331 5.238 1.00 0.00 H new ATOM 0 HA VAL A 19 25.894 8.525 6.600 1.00 0.00 H new ATOM 0 HB VAL A 19 25.046 5.645 6.256 1.00 0.00 H new ATOM 0 HG11 VAL A 19 26.624 4.990 8.059 1.00 0.00 H new ATOM 0 HG12 VAL A 19 27.496 5.559 6.616 1.00 0.00 H new ATOM 0 HG13 VAL A 19 27.329 6.624 8.032 1.00 0.00 H new ATOM 0 HG21 VAL A 19 24.416 5.956 8.650 1.00 0.00 H new ATOM 0 HG22 VAL A 19 25.109 7.595 8.614 1.00 0.00 H new ATOM 0 HG23 VAL A 19 23.679 7.211 7.626 1.00 0.00 H new ATOM 309 N LYS A 20 27.203 6.488 4.322 1.00 0.00 N ATOM 310 CA LYS A 20 28.470 6.252 3.570 1.00 0.00 C ATOM 311 C LYS A 20 28.590 7.250 2.415 1.00 0.00 C ATOM 312 O LYS A 20 29.457 7.133 1.573 1.00 0.00 O ATOM 313 CB LYS A 20 28.470 4.827 3.010 1.00 0.00 C ATOM 314 CG LYS A 20 27.999 3.851 4.090 1.00 0.00 C ATOM 315 CD LYS A 20 27.429 2.595 3.430 1.00 0.00 C ATOM 316 CE LYS A 20 26.068 2.918 2.809 1.00 0.00 C ATOM 317 NZ LYS A 20 25.758 1.923 1.743 1.00 0.00 N ATOM 0 H LYS A 20 26.433 5.864 4.081 1.00 0.00 H new ATOM 0 HA LYS A 20 29.315 6.384 4.246 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.815 4.767 2.141 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.471 4.558 2.674 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.830 3.586 4.743 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.240 4.322 4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.113 2.232 2.663 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.325 1.799 4.167 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.293 2.899 3.575 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.077 3.924 2.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.254 2.394 0.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.643 1.512 1.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.160 1.168 2.136 1.00 0.00 H new