USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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 1 LYS N :NH3+ 172:sc= -0.477 (180deg=-0.714) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 156:sc= -0.128 (180deg=-0.784) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -4.09 K(o=-4.1,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.342 0.004 -0.207 1.00 74.42 N ATOM 2 CA LYS A 1 2.106 -0.012 -1.449 1.00 10.42 C ATOM 3 C LYS A 1 3.023 -1.229 -1.508 1.00 43.21 C ATOM 4 O LYS A 1 3.751 -1.424 -2.483 1.00 12.22 O ATOM 5 CB LYS A 1 2.932 1.270 -1.579 1.00 24.14 C ATOM 6 CG LYS A 1 3.636 1.673 -0.294 1.00 61.43 C ATOM 7 CD LYS A 1 5.016 2.246 -0.571 1.00 11.05 C ATOM 8 CE LYS A 1 5.023 3.763 -0.455 1.00 34.43 C ATOM 9 NZ LYS A 1 6.318 4.273 0.073 1.00 21.25 N ATOM 0 H1 LYS A 1 0.829 0.905 -0.127 1.00 74.42 H new ATOM 0 H2 LYS A 1 0.662 -0.783 -0.207 1.00 74.42 H new ATOM 0 H3 LYS A 1 1.990 -0.098 0.600 1.00 74.42 H new ATOM 0 HA LYS A 1 1.402 -0.070 -2.279 1.00 10.42 H new ATOM 0 HB2 LYS A 1 3.676 1.135 -2.364 1.00 24.14 H new ATOM 0 HB3 LYS A 1 2.278 2.083 -1.896 1.00 24.14 H new ATOM 0 HG2 LYS A 1 3.034 2.411 0.236 1.00 61.43 H new ATOM 0 HG3 LYS A 1 3.726 0.806 0.360 1.00 61.43 H new ATOM 0 HD2 LYS A 1 5.734 1.823 0.131 1.00 11.05 H new ATOM 0 HD3 LYS A 1 5.338 1.955 -1.571 1.00 11.05 H new ATOM 0 HE2 LYS A 1 4.831 4.203 -1.434 1.00 34.43 H new ATOM 0 HE3 LYS A 1 4.213 4.081 0.201 1.00 34.43 H new ATOM 0 HZ1 LYS A 1 6.282 5.310 0.137 1.00 21.25 H new ATOM 0 HZ2 LYS A 1 6.489 3.873 1.018 1.00 21.25 H new ATOM 0 HZ3 LYS A 1 7.088 3.992 -0.566 1.00 21.25 H new ATOM 23 N LEU A 2 2.983 -2.046 -0.461 1.00 41.43 N ATOM 24 CA LEU A 2 3.810 -3.246 -0.395 1.00 51.31 C ATOM 25 C LEU A 2 3.516 -4.175 -1.569 1.00 2.23 C ATOM 26 O LEU A 2 4.333 -5.025 -1.920 1.00 33.43 O ATOM 27 CB LEU A 2 3.571 -3.981 0.925 1.00 60.33 C ATOM 28 CG LEU A 2 4.784 -4.691 1.527 1.00 43.13 C ATOM 29 CD1 LEU A 2 5.191 -5.876 0.665 1.00 21.55 C ATOM 30 CD2 LEU A 2 5.946 -3.720 1.684 1.00 32.44 C ATOM 0 H LEU A 2 2.387 -1.899 0.354 1.00 41.43 H new ATOM 0 HA LEU A 2 4.855 -2.941 -0.450 1.00 51.31 H new ATOM 0 HB2 LEU A 2 3.196 -3.263 1.655 1.00 60.33 H new ATOM 0 HB3 LEU A 2 2.784 -4.718 0.770 1.00 60.33 H new ATOM 0 HG LEU A 2 4.510 -5.063 2.514 1.00 43.13 H new ATOM 0 HD11 LEU A 2 6.056 -6.369 1.109 1.00 21.55 H new ATOM 0 HD12 LEU A 2 4.363 -6.582 0.603 1.00 21.55 H new ATOM 0 HD13 LEU A 2 5.446 -5.527 -0.336 1.00 21.55 H new ATOM 0 HD21 LEU A 2 6.801 -4.242 2.114 1.00 32.44 H new ATOM 0 HD22 LEU A 2 6.219 -3.319 0.708 1.00 32.44 H new ATOM 0 HD23 LEU A 2 5.651 -2.903 2.343 1.00 32.44 H new ATOM 42 N GLY A 3 2.344 -4.004 -2.173 1.00 43.04 N ATOM 43 CA GLY A 3 1.964 -4.833 -3.302 1.00 45.35 C ATOM 44 C GLY A 3 2.912 -4.684 -4.476 1.00 5.12 C ATOM 45 O GLY A 3 2.918 -5.511 -5.388 1.00 14.20 O ATOM 0 H GLY A 3 1.651 -3.307 -1.901 1.00 43.04 H new ATOM 0 HA2 GLY A 3 1.938 -5.877 -2.990 1.00 45.35 H new ATOM 0 HA3 GLY A 3 0.955 -4.570 -3.618 1.00 45.35 H new ATOM 49 N PHE A 4 3.716 -3.626 -4.454 1.00 43.15 N ATOM 50 CA PHE A 4 4.671 -3.370 -5.526 1.00 44.43 C ATOM 51 C PHE A 4 5.939 -4.198 -5.335 1.00 75.02 C ATOM 52 O PHE A 4 6.544 -4.660 -6.303 1.00 12.41 O ATOM 53 CB PHE A 4 5.024 -1.882 -5.579 1.00 4.34 C ATOM 54 CG PHE A 4 6.491 -1.620 -5.766 1.00 45.11 C ATOM 55 CD1 PHE A 4 7.110 -1.900 -6.974 1.00 11.30 C ATOM 56 CD2 PHE A 4 7.252 -1.095 -4.734 1.00 43.51 C ATOM 57 CE1 PHE A 4 8.460 -1.660 -7.150 1.00 13.40 C ATOM 58 CE2 PHE A 4 8.602 -0.852 -4.904 1.00 42.13 C ATOM 59 CZ PHE A 4 9.207 -1.136 -6.113 1.00 51.03 C ATOM 0 H PHE A 4 3.725 -2.933 -3.706 1.00 43.15 H new ATOM 0 HA PHE A 4 4.207 -3.660 -6.469 1.00 44.43 H new ATOM 0 HB2 PHE A 4 4.473 -1.415 -6.395 1.00 4.34 H new ATOM 0 HB3 PHE A 4 4.693 -1.405 -4.657 1.00 4.34 H new ATOM 0 HD1 PHE A 4 6.531 -2.311 -7.788 1.00 11.30 H new ATOM 0 HD2 PHE A 4 6.785 -0.873 -3.786 1.00 43.51 H new ATOM 0 HE1 PHE A 4 8.930 -1.882 -8.097 1.00 13.40 H new ATOM 0 HE2 PHE A 4 9.183 -0.440 -4.092 1.00 42.13 H new ATOM 0 HZ PHE A 4 10.262 -0.949 -6.247 1.00 51.03 H new ATOM 69 N PHE A 5 6.334 -4.382 -4.080 1.00 44.20 N ATOM 70 CA PHE A 5 7.530 -5.153 -3.761 1.00 2.14 C ATOM 71 C PHE A 5 7.357 -6.615 -4.160 1.00 31.52 C ATOM 72 O PHE A 5 8.163 -7.166 -4.910 1.00 70.30 O ATOM 73 CB PHE A 5 7.842 -5.054 -2.266 1.00 64.10 C ATOM 74 CG PHE A 5 8.110 -3.651 -1.801 1.00 33.10 C ATOM 75 CD1 PHE A 5 7.071 -2.745 -1.657 1.00 64.13 C ATOM 76 CD2 PHE A 5 9.400 -3.238 -1.508 1.00 35.20 C ATOM 77 CE1 PHE A 5 7.314 -1.453 -1.229 1.00 72.42 C ATOM 78 CE2 PHE A 5 9.648 -1.948 -1.079 1.00 71.11 C ATOM 79 CZ PHE A 5 8.604 -1.054 -0.941 1.00 20.22 C ATOM 0 H PHE A 5 5.844 -4.008 -3.267 1.00 44.20 H new ATOM 0 HA PHE A 5 8.363 -4.736 -4.328 1.00 2.14 H new ATOM 0 HB2 PHE A 5 7.004 -5.462 -1.700 1.00 64.10 H new ATOM 0 HB3 PHE A 5 8.710 -5.674 -2.042 1.00 64.10 H new ATOM 0 HD1 PHE A 5 6.060 -3.052 -1.882 1.00 64.13 H new ATOM 0 HD2 PHE A 5 10.220 -3.932 -1.616 1.00 35.20 H new ATOM 0 HE1 PHE A 5 6.496 -0.757 -1.120 1.00 72.42 H new ATOM 0 HE2 PHE A 5 10.658 -1.639 -0.852 1.00 71.11 H new ATOM 0 HZ PHE A 5 8.797 -0.045 -0.608 1.00 20.22 H new ATOM 89 N LYS A 6 6.299 -7.240 -3.652 1.00 44.34 N ATOM 90 CA LYS A 6 6.018 -8.638 -3.955 1.00 14.11 C ATOM 91 C LYS A 6 5.923 -8.860 -5.461 1.00 34.31 C ATOM 92 O LYS A 6 5.947 -9.997 -5.933 1.00 22.23 O ATOM 93 CB LYS A 6 4.715 -9.074 -3.281 1.00 32.30 C ATOM 94 CG LYS A 6 4.615 -8.659 -1.824 1.00 10.45 C ATOM 95 CD LYS A 6 5.954 -8.783 -1.115 1.00 55.13 C ATOM 96 CE LYS A 6 5.775 -9.079 0.366 1.00 0.40 C ATOM 97 NZ LYS A 6 7.012 -8.789 1.143 1.00 42.25 N ATOM 0 H LYS A 6 5.622 -6.800 -3.029 1.00 44.34 H new ATOM 0 HA LYS A 6 6.840 -9.241 -3.568 1.00 14.11 H new ATOM 0 HB2 LYS A 6 3.873 -8.651 -3.829 1.00 32.30 H new ATOM 0 HB3 LYS A 6 4.626 -10.158 -3.348 1.00 32.30 H new ATOM 0 HG2 LYS A 6 4.263 -7.629 -1.761 1.00 10.45 H new ATOM 0 HG3 LYS A 6 3.876 -9.280 -1.318 1.00 10.45 H new ATOM 0 HD2 LYS A 6 6.540 -9.577 -1.578 1.00 55.13 H new ATOM 0 HD3 LYS A 6 6.518 -7.858 -1.237 1.00 55.13 H new ATOM 0 HE2 LYS A 6 4.951 -8.483 0.759 1.00 0.40 H new ATOM 0 HE3 LYS A 6 5.501 -10.126 0.497 1.00 0.40 H new ATOM 0 HZ1 LYS A 6 6.763 -8.605 2.136 1.00 42.25 H new ATOM 0 HZ2 LYS A 6 7.653 -9.606 1.092 1.00 42.25 H new ATOM 0 HZ3 LYS A 6 7.484 -7.953 0.744 1.00 42.25 H new ATOM 111 N ARG A 7 5.815 -7.768 -6.210 1.00 45.12 N ATOM 112 CA ARG A 7 5.717 -7.844 -7.663 1.00 22.42 C ATOM 113 C ARG A 7 7.085 -8.107 -8.287 1.00 54.31 C ATOM 114 O ARG A 7 7.239 -9.010 -9.108 1.00 71.14 O ATOM 115 CB ARG A 7 5.128 -6.549 -8.224 1.00 63.04 C ATOM 116 CG ARG A 7 4.725 -6.647 -9.686 1.00 73.15 C ATOM 117 CD ARG A 7 3.763 -7.801 -9.923 1.00 30.23 C ATOM 118 NE ARG A 7 2.593 -7.390 -10.694 1.00 43.32 N ATOM 119 CZ ARG A 7 1.598 -6.667 -10.192 1.00 22.45 C ATOM 120 NH1 ARG A 7 1.631 -6.279 -8.924 1.00 42.54 N ATOM 121 NH2 ARG A 7 0.567 -6.332 -10.957 1.00 24.30 N ATOM 0 H ARG A 7 5.793 -6.820 -5.835 1.00 45.12 H new ATOM 0 HA ARG A 7 5.057 -8.674 -7.915 1.00 22.42 H new ATOM 0 HB2 ARG A 7 4.255 -6.271 -7.633 1.00 63.04 H new ATOM 0 HB3 ARG A 7 5.859 -5.748 -8.110 1.00 63.04 H new ATOM 0 HG2 ARG A 7 4.259 -5.713 -9.999 1.00 73.15 H new ATOM 0 HG3 ARG A 7 5.615 -6.781 -10.301 1.00 73.15 H new ATOM 0 HD2 ARG A 7 4.281 -8.602 -10.450 1.00 30.23 H new ATOM 0 HD3 ARG A 7 3.441 -8.207 -8.964 1.00 30.23 H new ATOM 0 HE ARG A 7 2.537 -7.674 -11.672 1.00 43.32 H new ATOM 0 HH11 ARG A 7 2.421 -6.536 -8.333 1.00 42.54 H new ATOM 0 HH12 ARG A 7 0.866 -5.724 -8.540 1.00 42.54 H new ATOM 0 HH21 ARG A 7 0.538 -6.630 -11.932 1.00 24.30 H new ATOM 0 HH22 ARG A 7 -0.196 -5.777 -10.570 1.00 24.30 H new ATOM 135 N GLN A 8 8.073 -7.310 -7.892 1.00 35.33 N ATOM 136 CA GLN A 8 9.426 -7.456 -8.414 1.00 21.12 C ATOM 137 C GLN A 8 10.260 -8.367 -7.518 1.00 52.33 C ATOM 138 O GLN A 8 11.278 -8.912 -7.946 1.00 14.20 O ATOM 139 CB GLN A 8 10.098 -6.088 -8.537 1.00 2.54 C ATOM 140 CG GLN A 8 11.068 -5.989 -9.703 1.00 3.42 C ATOM 141 CD GLN A 8 11.832 -4.679 -9.717 1.00 60.11 C ATOM 142 OE1 GLN A 8 11.648 -3.830 -8.845 1.00 32.15 O ATOM 143 NE2 GLN A 8 12.696 -4.508 -10.711 1.00 21.21 N ATOM 0 H GLN A 8 7.962 -6.557 -7.213 1.00 35.33 H new ATOM 0 HA GLN A 8 9.360 -7.911 -9.402 1.00 21.12 H new ATOM 0 HB2 GLN A 8 9.329 -5.324 -8.649 1.00 2.54 H new ATOM 0 HB3 GLN A 8 10.632 -5.870 -7.612 1.00 2.54 H new ATOM 0 HG2 GLN A 8 11.775 -6.817 -9.654 1.00 3.42 H new ATOM 0 HG3 GLN A 8 10.518 -6.095 -10.638 1.00 3.42 H new ATOM 0 HE21 GLN A 8 12.817 -5.238 -11.413 1.00 21.21 H new ATOM 0 HE22 GLN A 8 13.238 -3.646 -10.773 1.00 21.21 H new ATOM 152 N TYR A 9 9.822 -8.527 -6.274 1.00 40.55 N ATOM 153 CA TYR A 9 10.530 -9.369 -5.318 1.00 14.05 C ATOM 154 C TYR A 9 10.207 -10.842 -5.546 1.00 70.51 C ATOM 155 O TYR A 9 11.097 -11.693 -5.547 1.00 43.22 O ATOM 156 CB TYR A 9 10.163 -8.971 -3.887 1.00 35.01 C ATOM 157 CG TYR A 9 10.952 -7.792 -3.365 1.00 2.01 C ATOM 158 CD1 TYR A 9 10.698 -6.504 -3.820 1.00 30.13 C ATOM 159 CD2 TYR A 9 11.952 -7.966 -2.416 1.00 20.12 C ATOM 160 CE1 TYR A 9 11.418 -5.424 -3.346 1.00 74.20 C ATOM 161 CE2 TYR A 9 12.676 -6.892 -1.935 1.00 53.23 C ATOM 162 CZ TYR A 9 12.405 -5.623 -2.404 1.00 21.12 C ATOM 163 OH TYR A 9 13.123 -4.550 -1.928 1.00 42.24 O ATOM 0 H TYR A 9 8.980 -8.085 -5.905 1.00 40.55 H new ATOM 0 HA TYR A 9 11.600 -9.223 -5.466 1.00 14.05 H new ATOM 0 HB2 TYR A 9 9.100 -8.733 -3.846 1.00 35.01 H new ATOM 0 HB3 TYR A 9 10.324 -9.825 -3.229 1.00 35.01 H new ATOM 0 HD1 TYR A 9 9.925 -6.344 -4.557 1.00 30.13 H new ATOM 0 HD2 TYR A 9 12.167 -8.958 -2.048 1.00 20.12 H new ATOM 0 HE1 TYR A 9 11.209 -4.429 -3.711 1.00 74.20 H new ATOM 0 HE2 TYR A 9 13.449 -7.045 -1.197 1.00 53.23 H new ATOM 0 HH TYR A 9 13.779 -4.861 -1.270 1.00 42.24 H new ATOM 173 N LYS A 10 8.926 -11.138 -5.740 1.00 41.44 N ATOM 174 CA LYS A 10 8.483 -12.507 -5.972 1.00 74.14 C ATOM 175 C LYS A 10 9.071 -13.057 -7.268 1.00 32.42 C ATOM 176 O LYS A 10 9.377 -14.246 -7.366 1.00 10.21 O ATOM 177 CB LYS A 10 6.954 -12.568 -6.028 1.00 5.34 C ATOM 178 CG LYS A 10 6.408 -13.971 -6.225 1.00 62.10 C ATOM 179 CD LYS A 10 6.283 -14.318 -7.699 1.00 33.51 C ATOM 180 CE LYS A 10 4.858 -14.708 -8.060 1.00 54.15 C ATOM 181 NZ LYS A 10 4.631 -14.677 -9.532 1.00 35.41 N ATOM 0 H LYS A 10 8.176 -10.447 -5.741 1.00 41.44 H new ATOM 0 HA LYS A 10 8.835 -13.121 -5.143 1.00 74.14 H new ATOM 0 HB2 LYS A 10 6.548 -12.156 -5.104 1.00 5.34 H new ATOM 0 HB3 LYS A 10 6.603 -11.933 -6.842 1.00 5.34 H new ATOM 0 HG2 LYS A 10 7.065 -14.690 -5.735 1.00 62.10 H new ATOM 0 HG3 LYS A 10 5.432 -14.053 -5.747 1.00 62.10 H new ATOM 0 HD2 LYS A 10 6.592 -13.464 -8.302 1.00 33.51 H new ATOM 0 HD3 LYS A 10 6.958 -15.139 -7.939 1.00 33.51 H new ATOM 0 HE2 LYS A 10 4.648 -15.708 -7.681 1.00 54.15 H new ATOM 0 HE3 LYS A 10 4.160 -14.029 -7.570 1.00 54.15 H new ATOM 0 HZ1 LYS A 10 3.648 -14.949 -9.738 1.00 35.41 H new ATOM 0 HZ2 LYS A 10 4.807 -13.717 -9.890 1.00 35.41 H new ATOM 0 HZ3 LYS A 10 5.279 -15.344 -9.997 1.00 35.41 H new ATOM 195 N ASP A 11 9.227 -12.186 -8.258 1.00 43.11 N ATOM 196 CA ASP A 11 9.782 -12.584 -9.547 1.00 34.42 C ATOM 197 C ASP A 11 11.262 -12.931 -9.418 1.00 35.31 C ATOM 198 O ASP A 11 11.735 -13.903 -10.007 1.00 52.40 O ATOM 199 CB ASP A 11 9.595 -11.467 -10.574 1.00 14.20 C ATOM 200 CG ASP A 11 8.176 -11.400 -11.105 1.00 63.24 C ATOM 201 OD1 ASP A 11 7.269 -11.950 -10.446 1.00 12.51 O ATOM 202 OD2 ASP A 11 7.974 -10.798 -12.180 1.00 75.02 O ATOM 0 H ASP A 11 8.977 -11.199 -8.193 1.00 43.11 H new ATOM 0 HA ASP A 11 9.248 -13.471 -9.886 1.00 34.42 H new ATOM 0 HB2 ASP A 11 9.855 -10.511 -10.119 1.00 14.20 H new ATOM 0 HB3 ASP A 11 10.284 -11.622 -11.405 1.00 14.20 H new ATOM 207 N MET A 12 11.987 -12.130 -8.644 1.00 73.05 N ATOM 208 CA MET A 12 13.413 -12.353 -8.439 1.00 1.14 C ATOM 209 C MET A 12 13.650 -13.568 -7.547 1.00 45.05 C ATOM 210 O MET A 12 14.585 -14.338 -7.768 1.00 74.04 O ATOM 211 CB MET A 12 14.060 -11.115 -7.815 1.00 51.52 C ATOM 212 CG MET A 12 15.288 -10.627 -8.566 1.00 62.13 C ATOM 213 SD MET A 12 15.073 -8.973 -9.251 1.00 73.11 S ATOM 214 CE MET A 12 14.790 -9.356 -10.978 1.00 3.21 C ATOM 0 H MET A 12 11.611 -11.321 -8.149 1.00 73.05 H new ATOM 0 HA MET A 12 13.869 -12.542 -9.411 1.00 1.14 H new ATOM 0 HB2 MET A 12 13.325 -10.311 -7.776 1.00 51.52 H new ATOM 0 HB3 MET A 12 14.340 -11.341 -6.786 1.00 51.52 H new ATOM 0 HG2 MET A 12 16.145 -10.628 -7.893 1.00 62.13 H new ATOM 0 HG3 MET A 12 15.516 -11.323 -9.373 1.00 62.13 H new ATOM 0 HE1 MET A 12 14.639 -8.432 -11.536 1.00 3.21 H new ATOM 0 HE2 MET A 12 15.654 -9.885 -11.380 1.00 3.21 H new ATOM 0 HE3 MET A 12 13.904 -9.985 -11.071 1.00 3.21 H new ATOM 224 N MET A 13 12.799 -13.733 -6.540 1.00 42.13 N ATOM 225 CA MET A 13 12.917 -14.855 -5.617 1.00 31.42 C ATOM 226 C MET A 13 12.717 -16.181 -6.344 1.00 63.23 C ATOM 227 O MET A 13 13.276 -17.206 -5.952 1.00 11.52 O ATOM 228 CB MET A 13 11.895 -14.722 -4.486 1.00 24.13 C ATOM 229 CG MET A 13 11.989 -15.830 -3.449 1.00 10.32 C ATOM 230 SD MET A 13 10.505 -15.958 -2.433 1.00 54.51 S ATOM 231 CE MET A 13 10.412 -17.730 -2.191 1.00 54.30 C ATOM 0 H MET A 13 12.021 -13.104 -6.343 1.00 42.13 H new ATOM 0 HA MET A 13 13.921 -14.841 -5.194 1.00 31.42 H new ATOM 0 HB2 MET A 13 12.035 -13.760 -3.992 1.00 24.13 H new ATOM 0 HB3 MET A 13 10.892 -14.719 -4.912 1.00 24.13 H new ATOM 0 HG2 MET A 13 12.162 -16.781 -3.953 1.00 10.32 H new ATOM 0 HG3 MET A 13 12.850 -15.649 -2.806 1.00 10.32 H new ATOM 0 HE1 MET A 13 9.542 -17.968 -1.579 1.00 54.30 H new ATOM 0 HE2 MET A 13 10.322 -18.225 -3.158 1.00 54.30 H new ATOM 0 HE3 MET A 13 11.315 -18.077 -1.689 1.00 54.30 H new ATOM 241 N SER A 14 11.918 -16.154 -7.406 1.00 35.34 N ATOM 242 CA SER A 14 11.641 -17.355 -8.185 1.00 63.22 C ATOM 243 C SER A 14 12.601 -17.469 -9.366 1.00 54.00 C ATOM 244 O SER A 14 12.697 -18.518 -10.002 1.00 15.10 O ATOM 245 CB SER A 14 10.196 -17.342 -8.687 1.00 41.21 C ATOM 246 OG SER A 14 9.507 -18.514 -8.289 1.00 61.41 O ATOM 0 H SER A 14 11.451 -15.313 -7.747 1.00 35.34 H new ATOM 0 HA SER A 14 11.784 -18.220 -7.537 1.00 63.22 H new ATOM 0 HB2 SER A 14 9.681 -16.464 -8.298 1.00 41.21 H new ATOM 0 HB3 SER A 14 10.186 -17.262 -9.774 1.00 41.21 H new ATOM 0 HG SER A 14 8.585 -18.480 -8.621 1.00 61.41 H new ATOM 252 N GLU A 15 13.309 -16.381 -9.652 1.00 55.33 N ATOM 253 CA GLU A 15 14.260 -16.358 -10.757 1.00 51.11 C ATOM 254 C GLU A 15 15.217 -17.543 -10.675 1.00 62.53 C ATOM 255 O GLU A 15 15.658 -18.071 -11.696 1.00 34.24 O ATOM 256 CB GLU A 15 15.051 -15.048 -10.751 1.00 61.21 C ATOM 257 CG GLU A 15 15.088 -14.354 -12.102 1.00 5.51 C ATOM 258 CD GLU A 15 16.449 -13.763 -12.417 1.00 2.03 C ATOM 259 OE1 GLU A 15 17.446 -14.515 -12.374 1.00 13.42 O ATOM 260 OE2 GLU A 15 16.518 -12.550 -12.705 1.00 71.15 O ATOM 0 H GLU A 15 13.242 -15.505 -9.134 1.00 55.33 H new ATOM 0 HA GLU A 15 13.698 -16.430 -11.688 1.00 51.11 H new ATOM 0 HB2 GLU A 15 14.613 -14.372 -10.017 1.00 61.21 H new ATOM 0 HB3 GLU A 15 16.072 -15.251 -10.428 1.00 61.21 H new ATOM 0 HG2 GLU A 15 14.817 -15.067 -12.880 1.00 5.51 H new ATOM 0 HG3 GLU A 15 14.339 -13.562 -12.120 1.00 5.51 H new ATOM 267 N GLY A 16 15.535 -17.957 -9.452 1.00 44.41 N ATOM 268 CA GLY A 16 16.439 -19.076 -9.259 1.00 13.23 C ATOM 269 C GLY A 16 17.846 -18.632 -8.913 1.00 43.13 C ATOM 270 O GLY A 16 18.809 -19.362 -9.145 1.00 2.25 O ATOM 0 H GLY A 16 15.183 -17.537 -8.592 1.00 44.41 H new ATOM 0 HA2 GLY A 16 16.057 -19.715 -8.463 1.00 13.23 H new ATOM 0 HA3 GLY A 16 16.465 -19.679 -10.167 1.00 13.23 H new ATOM 274 N GLY A 17 17.967 -17.429 -8.359 1.00 32.43 N ATOM 275 CA GLY A 17 19.271 -16.909 -7.992 1.00 31.25 C ATOM 276 C GLY A 17 19.643 -15.668 -8.779 1.00 32.51 C ATOM 277 O GLY A 17 20.606 -15.659 -9.546 1.00 74.51 O ATOM 0 H GLY A 17 17.185 -16.806 -8.158 1.00 32.43 H new ATOM 0 HA2 GLY A 17 19.279 -16.676 -6.927 1.00 31.25 H new ATOM 0 HA3 GLY A 17 20.025 -17.679 -8.156 1.00 31.25 H new ATOM 281 N PRO A 18 18.867 -14.590 -8.593 1.00 75.45 N ATOM 282 CA PRO A 18 19.099 -13.319 -9.285 1.00 4.12 C ATOM 283 C PRO A 18 20.361 -12.616 -8.796 1.00 2.11 C ATOM 284 O PRO A 18 20.698 -12.644 -7.612 1.00 35.41 O ATOM 285 CB PRO A 18 17.858 -12.493 -8.937 1.00 23.34 C ATOM 286 CG PRO A 18 17.374 -13.063 -7.648 1.00 53.11 C ATOM 287 CD PRO A 18 17.702 -14.530 -7.694 1.00 40.42 C ATOM 0 HA PRO A 18 19.248 -13.459 -10.356 1.00 4.12 H new ATOM 0 HB2 PRO A 18 18.102 -11.435 -8.836 1.00 23.34 H new ATOM 0 HB3 PRO A 18 17.099 -12.572 -9.715 1.00 23.34 H new ATOM 0 HG2 PRO A 18 17.861 -12.581 -6.801 1.00 53.11 H new ATOM 0 HG3 PRO A 18 16.302 -12.906 -7.530 1.00 53.11 H new ATOM 0 HD2 PRO A 18 17.938 -14.920 -6.704 1.00 40.42 H new ATOM 0 HD3 PRO A 18 16.867 -15.117 -8.078 1.00 40.42 H new ATOM 295 N PRO A 19 21.077 -11.969 -9.727 1.00 45.41 N ATOM 296 CA PRO A 19 22.313 -11.245 -9.414 1.00 2.13 C ATOM 297 C PRO A 19 22.055 -9.984 -8.595 1.00 61.44 C ATOM 298 O PRO A 19 20.934 -9.479 -8.553 1.00 23.04 O ATOM 299 CB PRO A 19 22.871 -10.883 -10.792 1.00 43.42 C ATOM 300 CG PRO A 19 21.680 -10.849 -11.686 1.00 62.14 C ATOM 301 CD PRO A 19 20.736 -11.893 -11.157 1.00 51.05 C ATOM 0 HA PRO A 19 22.993 -11.843 -8.808 1.00 2.13 H new ATOM 0 HB2 PRO A 19 23.379 -9.919 -10.773 1.00 43.42 H new ATOM 0 HB3 PRO A 19 23.599 -11.620 -11.130 1.00 43.42 H new ATOM 0 HG2 PRO A 19 21.215 -9.863 -11.680 1.00 62.14 H new ATOM 0 HG3 PRO A 19 21.960 -11.063 -12.718 1.00 62.14 H new ATOM 0 HD2 PRO A 19 19.695 -11.606 -11.307 1.00 51.05 H new ATOM 0 HD3 PRO A 19 20.878 -12.852 -11.655 1.00 51.05 H new ATOM 309 N GLY A 20 23.101 -9.481 -7.947 1.00 11.41 N ATOM 310 CA GLY A 20 22.966 -8.283 -7.139 1.00 0.21 C ATOM 311 C GLY A 20 23.102 -8.565 -5.656 1.00 25.41 C ATOM 312 O GLY A 20 23.109 -7.644 -4.840 1.00 34.43 O ATOM 0 H GLY A 20 24.039 -9.881 -7.967 1.00 11.41 H new ATOM 0 HA2 GLY A 20 23.724 -7.559 -7.439 1.00 0.21 H new ATOM 0 HA3 GLY A 20 21.995 -7.826 -7.331 1.00 0.21 H new ATOM 316 N ALA A 21 23.211 -9.843 -5.306 1.00 54.11 N ATOM 317 CA ALA A 21 23.348 -10.244 -3.911 1.00 73.15 C ATOM 318 C ALA A 21 22.069 -9.960 -3.130 1.00 43.12 C ATOM 319 O ALA A 21 22.104 -9.771 -1.915 1.00 14.51 O ATOM 320 CB ALA A 21 24.529 -9.531 -3.271 1.00 25.20 C ATOM 0 H ALA A 21 23.207 -10.618 -5.969 1.00 54.11 H new ATOM 0 HA ALA A 21 23.528 -11.319 -3.883 1.00 73.15 H new ATOM 0 HB1 ALA A 21 24.620 -9.840 -2.230 1.00 25.20 H new ATOM 0 HB2 ALA A 21 25.443 -9.788 -3.806 1.00 25.20 H new ATOM 0 HB3 ALA A 21 24.372 -8.453 -3.318 1.00 25.20 H new ATOM 326 N GLU A 22 20.943 -9.931 -3.837 1.00 25.14 N ATOM 327 CA GLU A 22 19.654 -9.668 -3.208 1.00 24.13 C ATOM 328 C GLU A 22 18.692 -10.831 -3.433 1.00 51.41 C ATOM 329 O GLU A 22 17.808 -10.781 -4.288 1.00 54.52 O ATOM 330 CB GLU A 22 19.048 -8.376 -3.758 1.00 11.53 C ATOM 331 CG GLU A 22 19.221 -7.181 -2.835 1.00 23.03 C ATOM 332 CD GLU A 22 17.904 -6.677 -2.280 1.00 15.45 C ATOM 333 OE1 GLU A 22 17.006 -6.352 -3.086 1.00 22.35 O ATOM 334 OE2 GLU A 22 17.769 -6.606 -1.040 1.00 44.21 O ATOM 0 H GLU A 22 20.898 -10.086 -4.844 1.00 25.14 H new ATOM 0 HA GLU A 22 19.817 -9.556 -2.136 1.00 24.13 H new ATOM 0 HB2 GLU A 22 19.507 -8.150 -4.721 1.00 11.53 H new ATOM 0 HB3 GLU A 22 17.985 -8.532 -3.941 1.00 11.53 H new ATOM 0 HG2 GLU A 22 19.877 -7.456 -2.009 1.00 23.03 H new ATOM 0 HG3 GLU A 22 19.714 -6.375 -3.379 1.00 23.03 H new ATOM 341 N PRO A 23 18.867 -11.904 -2.648 1.00 62.01 N ATOM 342 CA PRO A 23 18.024 -13.100 -2.742 1.00 45.25 C ATOM 343 C PRO A 23 16.604 -12.848 -2.248 1.00 70.43 C ATOM 344 O PRO A 23 16.284 -13.116 -1.091 1.00 20.44 O ATOM 345 CB PRO A 23 18.736 -14.107 -1.836 1.00 34.43 C ATOM 346 CG PRO A 23 19.491 -13.272 -0.861 1.00 25.11 C ATOM 347 CD PRO A 23 19.901 -12.033 -1.608 1.00 2.24 C ATOM 0 HA PRO A 23 17.910 -13.439 -3.772 1.00 45.25 H new ATOM 0 HB2 PRO A 23 18.023 -14.758 -1.331 1.00 34.43 H new ATOM 0 HB3 PRO A 23 19.405 -14.750 -2.408 1.00 34.43 H new ATOM 0 HG2 PRO A 23 18.872 -13.022 0.000 1.00 25.11 H new ATOM 0 HG3 PRO A 23 20.363 -13.806 -0.482 1.00 25.11 H new ATOM 0 HD2 PRO A 23 19.926 -11.160 -0.956 1.00 2.24 H new ATOM 0 HD3 PRO A 23 20.896 -12.136 -2.041 1.00 2.24 H new ATOM 355 N GLN A 24 15.757 -12.333 -3.133 1.00 50.13 N ATOM 356 CA GLN A 24 14.370 -12.046 -2.785 1.00 44.55 C ATOM 357 C GLN A 24 13.735 -13.227 -2.060 1.00 61.11 C ATOM 358 O GLN A 24 12.989 -13.049 -1.097 1.00 34.42 O ATOM 359 CB GLN A 24 13.566 -11.711 -4.043 1.00 32.23 C ATOM 360 CG GLN A 24 13.701 -10.263 -4.484 1.00 53.30 C ATOM 361 CD GLN A 24 15.110 -9.730 -4.316 1.00 30.13 C ATOM 362 OE1 GLN A 24 15.605 -9.594 -3.196 1.00 51.24 O ATOM 363 NE2 GLN A 24 15.765 -9.426 -5.430 1.00 1.32 N ATOM 0 H GLN A 24 16.006 -12.106 -4.096 1.00 50.13 H new ATOM 0 HA GLN A 24 14.360 -11.186 -2.116 1.00 44.55 H new ATOM 0 HB2 GLN A 24 13.891 -12.361 -4.855 1.00 32.23 H new ATOM 0 HB3 GLN A 24 12.514 -11.930 -3.861 1.00 32.23 H new ATOM 0 HG2 GLN A 24 13.407 -10.177 -5.530 1.00 53.30 H new ATOM 0 HG3 GLN A 24 13.012 -9.646 -3.907 1.00 53.30 H new ATOM 0 HE21 GLN A 24 15.316 -9.555 -6.337 1.00 1.32 H new ATOM 0 HE22 GLN A 24 16.717 -9.064 -5.379 1.00 1.32 H new TER 372 GLN A 24