USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 182 hydrogens (4 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 14 SEP H2 : A 14 SEP N : A 13 MET C :(H bumps) USER MOD Single : A 1 LYS N :NH3+ -175:sc= -2.59! (180deg=-2.63!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -168:sc= -0.0202 (180deg=-0.244) USER MOD Single : A 8 GLN : amide:sc=-0.00516 X(o=-0.0052,f=-0.1) 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 24 GLN : amide:sc= -0.391 X(o=-0.39,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.631 -0.438 0.276 1.00 72.24 N ATOM 2 CA LYS A 1 2.319 -0.392 -1.009 1.00 74.22 C ATOM 3 C LYS A 1 3.173 0.866 -1.124 1.00 42.01 C ATOM 4 O LYS A 1 4.206 0.868 -1.796 1.00 54.50 O ATOM 5 CB LYS A 1 1.306 -0.440 -2.155 1.00 54.03 C ATOM 6 CG LYS A 1 -0.137 -0.526 -1.689 1.00 32.24 C ATOM 7 CD LYS A 1 -0.657 0.826 -1.231 1.00 0.32 C ATOM 8 CE LYS A 1 -2.054 1.097 -1.767 1.00 52.13 C ATOM 9 NZ LYS A 1 -2.476 2.505 -1.530 1.00 12.41 N ATOM 0 H1 LYS A 1 1.124 -1.342 0.366 1.00 72.24 H new ATOM 0 H2 LYS A 1 2.326 -0.353 1.045 1.00 72.24 H new ATOM 0 H3 LYS A 1 0.952 0.347 0.334 1.00 72.24 H new ATOM 0 HA LYS A 1 2.973 -1.261 -1.074 1.00 74.22 H new ATOM 0 HB2 LYS A 1 1.427 0.450 -2.773 1.00 54.03 H new ATOM 0 HB3 LYS A 1 1.526 -1.300 -2.788 1.00 54.03 H new ATOM 0 HG2 LYS A 1 -0.761 -0.901 -2.501 1.00 32.24 H new ATOM 0 HG3 LYS A 1 -0.214 -1.242 -0.871 1.00 32.24 H new ATOM 0 HD2 LYS A 1 -0.671 0.862 -0.142 1.00 0.32 H new ATOM 0 HD3 LYS A 1 0.021 1.611 -1.567 1.00 0.32 H new ATOM 0 HE2 LYS A 1 -2.080 0.885 -2.836 1.00 52.13 H new ATOM 0 HE3 LYS A 1 -2.763 0.420 -1.291 1.00 52.13 H new ATOM 0 HZ1 LYS A 1 -3.433 2.649 -1.910 1.00 12.41 H new ATOM 0 HZ2 LYS A 1 -2.476 2.700 -0.508 1.00 12.41 H new ATOM 0 HZ3 LYS A 1 -1.814 3.151 -2.006 1.00 12.41 H new ATOM 23 N LEU A 2 2.738 1.933 -0.464 1.00 10.51 N ATOM 24 CA LEU A 2 3.464 3.198 -0.491 1.00 3.33 C ATOM 25 C LEU A 2 4.938 2.987 -0.157 1.00 53.33 C ATOM 26 O LEU A 2 5.293 2.721 0.990 1.00 61.31 O ATOM 27 CB LEU A 2 2.843 4.187 0.497 1.00 14.02 C ATOM 28 CG LEU A 2 1.584 4.912 0.019 1.00 42.11 C ATOM 29 CD1 LEU A 2 0.620 3.934 -0.633 1.00 35.42 C ATOM 30 CD2 LEU A 2 0.912 5.635 1.177 1.00 23.23 C ATOM 0 H LEU A 2 1.886 1.948 0.097 1.00 10.51 H new ATOM 0 HA LEU A 2 3.393 3.607 -1.499 1.00 3.33 H new ATOM 0 HB2 LEU A 2 2.603 3.650 1.415 1.00 14.02 H new ATOM 0 HB3 LEU A 2 3.594 4.935 0.752 1.00 14.02 H new ATOM 0 HG LEU A 2 1.876 5.653 -0.725 1.00 42.11 H new ATOM 0 HD11 LEU A 2 -0.270 4.468 -0.967 1.00 35.42 H new ATOM 0 HD12 LEU A 2 1.103 3.463 -1.489 1.00 35.42 H new ATOM 0 HD13 LEU A 2 0.334 3.169 0.089 1.00 35.42 H new ATOM 0 HD21 LEU A 2 0.018 6.145 0.818 1.00 23.23 H new ATOM 0 HD22 LEU A 2 0.634 4.913 1.945 1.00 23.23 H new ATOM 0 HD23 LEU A 2 1.602 6.366 1.599 1.00 23.23 H new ATOM 42 N GLY A 3 5.792 3.111 -1.169 1.00 31.11 N ATOM 43 CA GLY A 3 7.217 2.933 -0.962 1.00 62.42 C ATOM 44 C GLY A 3 7.766 1.734 -1.710 1.00 31.52 C ATOM 45 O GLY A 3 8.958 1.673 -2.012 1.00 11.32 O ATOM 0 H GLY A 3 5.522 3.331 -2.128 1.00 31.11 H new ATOM 0 HA2 GLY A 3 7.743 3.831 -1.285 1.00 62.42 H new ATOM 0 HA3 GLY A 3 7.414 2.814 0.103 1.00 62.42 H new ATOM 49 N PHE A 4 6.895 0.775 -2.008 1.00 21.00 N ATOM 50 CA PHE A 4 7.300 -0.430 -2.722 1.00 73.25 C ATOM 51 C PHE A 4 7.249 -0.210 -4.232 1.00 23.44 C ATOM 52 O PHE A 4 8.175 -0.579 -4.955 1.00 53.13 O ATOM 53 CB PHE A 4 6.398 -1.604 -2.336 1.00 60.53 C ATOM 54 CG PHE A 4 5.527 -2.087 -3.461 1.00 40.40 C ATOM 55 CD1 PHE A 4 6.013 -2.988 -4.394 1.00 22.21 C ATOM 56 CD2 PHE A 4 4.222 -1.638 -3.586 1.00 1.44 C ATOM 57 CE1 PHE A 4 5.214 -3.434 -5.430 1.00 22.21 C ATOM 58 CE2 PHE A 4 3.418 -2.080 -4.619 1.00 64.31 C ATOM 59 CZ PHE A 4 3.915 -2.979 -5.543 1.00 43.31 C ATOM 0 H PHE A 4 5.905 0.809 -1.766 1.00 21.00 H new ATOM 0 HA PHE A 4 8.327 -0.662 -2.440 1.00 73.25 H new ATOM 0 HB2 PHE A 4 7.019 -2.429 -1.988 1.00 60.53 H new ATOM 0 HB3 PHE A 4 5.766 -1.306 -1.500 1.00 60.53 H new ATOM 0 HD1 PHE A 4 7.028 -3.346 -4.311 1.00 22.21 H new ATOM 0 HD2 PHE A 4 3.829 -0.934 -2.867 1.00 1.44 H new ATOM 0 HE1 PHE A 4 5.605 -4.137 -6.150 1.00 22.21 H new ATOM 0 HE2 PHE A 4 2.402 -1.723 -4.704 1.00 64.31 H new ATOM 0 HZ PHE A 4 3.289 -3.325 -6.352 1.00 43.31 H new ATOM 69 N PHE A 5 6.161 0.392 -4.700 1.00 3.23 N ATOM 70 CA PHE A 5 5.988 0.660 -6.123 1.00 1.24 C ATOM 71 C PHE A 5 6.730 1.929 -6.531 1.00 45.14 C ATOM 72 O PHE A 5 7.130 2.084 -7.686 1.00 14.53 O ATOM 73 CB PHE A 5 4.502 0.794 -6.461 1.00 31.11 C ATOM 74 CG PHE A 5 3.820 1.917 -5.733 1.00 1.01 C ATOM 75 CD1 PHE A 5 3.801 3.196 -6.266 1.00 62.55 C ATOM 76 CD2 PHE A 5 3.199 1.694 -4.515 1.00 13.23 C ATOM 77 CE1 PHE A 5 3.174 4.231 -5.599 1.00 44.24 C ATOM 78 CE2 PHE A 5 2.570 2.726 -3.843 1.00 70.23 C ATOM 79 CZ PHE A 5 2.559 3.996 -4.386 1.00 11.04 C ATOM 0 H PHE A 5 5.386 0.704 -4.115 1.00 3.23 H new ATOM 0 HA PHE A 5 6.406 -0.179 -6.679 1.00 1.24 H new ATOM 0 HB2 PHE A 5 4.394 0.949 -7.534 1.00 31.11 H new ATOM 0 HB3 PHE A 5 3.998 -0.142 -6.222 1.00 31.11 H new ATOM 0 HD1 PHE A 5 4.282 3.386 -7.214 1.00 62.55 H new ATOM 0 HD2 PHE A 5 3.206 0.703 -4.085 1.00 13.23 H new ATOM 0 HE1 PHE A 5 3.165 5.223 -6.026 1.00 44.24 H new ATOM 0 HE2 PHE A 5 2.088 2.539 -2.895 1.00 70.23 H new ATOM 0 HZ PHE A 5 2.070 4.804 -3.862 1.00 11.04 H new ATOM 89 N LYS A 6 6.912 2.835 -5.576 1.00 73.14 N ATOM 90 CA LYS A 6 7.606 4.091 -5.834 1.00 62.21 C ATOM 91 C LYS A 6 9.077 3.843 -6.156 1.00 15.32 C ATOM 92 O LYS A 6 9.658 4.520 -7.004 1.00 4.12 O ATOM 93 CB LYS A 6 7.487 5.021 -4.625 1.00 23.35 C ATOM 94 CG LYS A 6 6.081 5.547 -4.398 1.00 53.20 C ATOM 95 CD LYS A 6 5.573 6.319 -5.604 1.00 44.44 C ATOM 96 CE LYS A 6 6.495 7.478 -5.952 1.00 51.41 C ATOM 97 NZ LYS A 6 6.752 8.355 -4.776 1.00 22.42 N ATOM 0 H LYS A 6 6.588 2.722 -4.615 1.00 73.14 H new ATOM 0 HA LYS A 6 7.138 4.566 -6.697 1.00 62.21 H new ATOM 0 HB2 LYS A 6 7.814 4.487 -3.733 1.00 23.35 H new ATOM 0 HB3 LYS A 6 8.164 5.865 -4.758 1.00 23.35 H new ATOM 0 HG2 LYS A 6 5.409 4.714 -4.189 1.00 53.20 H new ATOM 0 HG3 LYS A 6 6.071 6.193 -3.520 1.00 53.20 H new ATOM 0 HD2 LYS A 6 5.492 5.648 -6.459 1.00 44.44 H new ATOM 0 HD3 LYS A 6 4.572 6.698 -5.400 1.00 44.44 H new ATOM 0 HE2 LYS A 6 7.441 7.089 -6.329 1.00 51.41 H new ATOM 0 HE3 LYS A 6 6.051 8.067 -6.754 1.00 51.41 H new ATOM 0 HZ1 LYS A 6 7.210 9.234 -5.092 1.00 22.42 H new ATOM 0 HZ2 LYS A 6 5.851 8.583 -4.309 1.00 22.42 H new ATOM 0 HZ3 LYS A 6 7.375 7.862 -4.105 1.00 22.42 H new ATOM 111 N ARG A 7 9.671 2.869 -5.475 1.00 12.14 N ATOM 112 CA ARG A 7 11.073 2.533 -5.689 1.00 21.43 C ATOM 113 C ARG A 7 11.232 1.603 -6.888 1.00 21.41 C ATOM 114 O ARG A 7 12.236 1.657 -7.598 1.00 32.00 O ATOM 115 CB ARG A 7 11.658 1.874 -4.438 1.00 3.20 C ATOM 116 CG ARG A 7 12.572 2.789 -3.639 1.00 64.12 C ATOM 117 CD ARG A 7 11.832 4.020 -3.142 1.00 13.24 C ATOM 118 NE ARG A 7 11.966 4.193 -1.698 1.00 10.43 N ATOM 119 CZ ARG A 7 11.168 4.969 -0.973 1.00 55.42 C ATOM 120 NH1 ARG A 7 10.183 5.640 -1.555 1.00 73.21 N ATOM 121 NH2 ARG A 7 11.353 5.076 0.336 1.00 21.54 N ATOM 0 H ARG A 7 9.203 2.299 -4.770 1.00 12.14 H new ATOM 0 HA ARG A 7 11.615 3.456 -5.893 1.00 21.43 H new ATOM 0 HB2 ARG A 7 10.841 1.541 -3.798 1.00 3.20 H new ATOM 0 HB3 ARG A 7 12.215 0.985 -4.733 1.00 3.20 H new ATOM 0 HG2 ARG A 7 12.983 2.243 -2.790 1.00 64.12 H new ATOM 0 HG3 ARG A 7 13.414 3.095 -4.259 1.00 64.12 H new ATOM 0 HD2 ARG A 7 12.217 4.904 -3.650 1.00 13.24 H new ATOM 0 HD3 ARG A 7 10.776 3.938 -3.401 1.00 13.24 H new ATOM 0 HE ARG A 7 12.714 3.690 -1.220 1.00 10.43 H new ATOM 0 HH11 ARG A 7 10.037 5.561 -2.561 1.00 73.21 H new ATOM 0 HH12 ARG A 7 9.572 6.235 -0.996 1.00 73.21 H new ATOM 0 HH21 ARG A 7 12.109 4.562 0.788 1.00 21.54 H new ATOM 0 HH22 ARG A 7 10.739 5.672 0.891 1.00 21.54 H new ATOM 135 N GLN A 8 10.236 0.751 -7.106 1.00 34.43 N ATOM 136 CA GLN A 8 10.266 -0.192 -8.218 1.00 3.21 C ATOM 137 C GLN A 8 9.911 0.502 -9.529 1.00 33.31 C ATOM 138 O GLN A 8 10.286 0.042 -10.608 1.00 4.14 O ATOM 139 CB GLN A 8 9.299 -1.349 -7.961 1.00 2.34 C ATOM 140 CG GLN A 8 9.844 -2.703 -8.385 1.00 52.14 C ATOM 141 CD GLN A 8 8.903 -3.445 -9.314 1.00 33.35 C ATOM 142 OE1 GLN A 8 8.456 -2.905 -10.325 1.00 55.45 O ATOM 143 NE2 GLN A 8 8.597 -4.692 -8.973 1.00 54.24 N ATOM 0 H GLN A 8 9.398 0.694 -6.527 1.00 34.43 H new ATOM 0 HA GLN A 8 11.279 -0.587 -8.299 1.00 3.21 H new ATOM 0 HB2 GLN A 8 9.057 -1.380 -6.899 1.00 2.34 H new ATOM 0 HB3 GLN A 8 8.368 -1.158 -8.494 1.00 2.34 H new ATOM 0 HG2 GLN A 8 10.805 -2.565 -8.881 1.00 52.14 H new ATOM 0 HG3 GLN A 8 10.028 -3.310 -7.499 1.00 52.14 H new ATOM 0 HE21 GLN A 8 8.991 -5.100 -8.125 1.00 54.24 H new ATOM 0 HE22 GLN A 8 7.968 -5.241 -9.559 1.00 54.24 H new ATOM 152 N TYR A 9 9.184 1.609 -9.428 1.00 44.33 N ATOM 153 CA TYR A 9 8.776 2.365 -10.606 1.00 75.25 C ATOM 154 C TYR A 9 9.882 3.314 -11.056 1.00 61.01 C ATOM 155 O TYR A 9 10.062 3.556 -12.250 1.00 2.54 O ATOM 156 CB TYR A 9 7.499 3.154 -10.314 1.00 54.40 C ATOM 157 CG TYR A 9 6.240 2.319 -10.385 1.00 24.11 C ATOM 158 CD1 TYR A 9 6.290 0.938 -10.238 1.00 43.22 C ATOM 159 CD2 TYR A 9 5.001 2.911 -10.598 1.00 23.42 C ATOM 160 CE1 TYR A 9 5.143 0.171 -10.303 1.00 43.11 C ATOM 161 CE2 TYR A 9 3.849 2.152 -10.663 1.00 32.54 C ATOM 162 CZ TYR A 9 3.925 0.782 -10.515 1.00 41.22 C ATOM 163 OH TYR A 9 2.780 0.022 -10.579 1.00 61.31 O ATOM 0 H TYR A 9 8.865 2.003 -8.543 1.00 44.33 H new ATOM 0 HA TYR A 9 8.582 1.656 -11.411 1.00 75.25 H new ATOM 0 HB2 TYR A 9 7.575 3.597 -9.321 1.00 54.40 H new ATOM 0 HB3 TYR A 9 7.420 3.976 -11.025 1.00 54.40 H new ATOM 0 HD1 TYR A 9 7.242 0.456 -10.070 1.00 43.22 H new ATOM 0 HD2 TYR A 9 4.938 3.983 -10.715 1.00 23.42 H new ATOM 0 HE1 TYR A 9 5.200 -0.901 -10.188 1.00 43.11 H new ATOM 0 HE2 TYR A 9 2.894 2.628 -10.829 1.00 32.54 H new ATOM 0 HH TYR A 9 2.008 0.606 -10.732 1.00 61.31 H new ATOM 173 N LYS A 10 10.622 3.849 -10.091 1.00 22.43 N ATOM 174 CA LYS A 10 11.713 4.770 -10.384 1.00 4.21 C ATOM 175 C LYS A 10 12.942 4.017 -10.883 1.00 25.02 C ATOM 176 O LYS A 10 13.795 4.584 -11.567 1.00 13.45 O ATOM 177 CB LYS A 10 12.071 5.583 -9.137 1.00 62.53 C ATOM 178 CG LYS A 10 13.055 6.708 -9.407 1.00 14.35 C ATOM 179 CD LYS A 10 12.663 7.979 -8.670 1.00 64.50 C ATOM 180 CE LYS A 10 13.519 9.159 -9.102 1.00 3.31 C ATOM 181 NZ LYS A 10 14.271 9.747 -7.959 1.00 23.23 N ATOM 0 H LYS A 10 10.486 3.660 -9.098 1.00 22.43 H new ATOM 0 HA LYS A 10 11.381 5.449 -11.170 1.00 4.21 H new ATOM 0 HB2 LYS A 10 11.159 6.003 -8.713 1.00 62.53 H new ATOM 0 HB3 LYS A 10 12.493 4.915 -8.386 1.00 62.53 H new ATOM 0 HG2 LYS A 10 14.054 6.401 -9.099 1.00 14.35 H new ATOM 0 HG3 LYS A 10 13.099 6.906 -10.478 1.00 14.35 H new ATOM 0 HD2 LYS A 10 11.613 8.201 -8.859 1.00 64.50 H new ATOM 0 HD3 LYS A 10 12.768 7.825 -7.596 1.00 64.50 H new ATOM 0 HE2 LYS A 10 14.221 8.836 -9.871 1.00 3.31 H new ATOM 0 HE3 LYS A 10 12.884 9.923 -9.551 1.00 3.31 H new ATOM 0 HZ1 LYS A 10 14.842 10.549 -8.295 1.00 23.23 H new ATOM 0 HZ2 LYS A 10 13.601 10.078 -7.236 1.00 23.23 H new ATOM 0 HZ3 LYS A 10 14.896 9.025 -7.547 1.00 23.23 H new ATOM 195 N ASP A 11 13.027 2.737 -10.538 1.00 34.13 N ATOM 196 CA ASP A 11 14.150 1.905 -10.953 1.00 3.31 C ATOM 197 C ASP A 11 13.974 1.433 -12.393 1.00 3.42 C ATOM 198 O ASP A 11 14.938 1.364 -13.155 1.00 75.25 O ATOM 199 CB ASP A 11 14.292 0.700 -10.022 1.00 11.22 C ATOM 200 CG ASP A 11 15.669 0.071 -10.095 1.00 22.12 C ATOM 201 OD1 ASP A 11 16.572 0.531 -9.364 1.00 53.01 O ATOM 202 OD2 ASP A 11 15.844 -0.882 -10.882 1.00 25.30 O ATOM 0 H ASP A 11 12.331 2.253 -9.971 1.00 34.13 H new ATOM 0 HA ASP A 11 15.057 2.507 -10.895 1.00 3.31 H new ATOM 0 HB2 ASP A 11 14.092 1.011 -8.997 1.00 11.22 H new ATOM 0 HB3 ASP A 11 13.541 -0.046 -10.281 1.00 11.22 H new ATOM 207 N MET A 12 12.738 1.110 -12.757 1.00 71.50 N ATOM 208 CA MET A 12 12.436 0.644 -14.106 1.00 1.22 C ATOM 209 C MET A 12 12.529 1.789 -15.109 1.00 40.04 C ATOM 210 O MET A 12 12.899 1.585 -16.265 1.00 60.32 O ATOM 211 CB MET A 12 11.039 0.021 -14.153 1.00 5.32 C ATOM 212 CG MET A 12 10.989 -1.303 -14.898 1.00 4.22 C ATOM 213 SD MET A 12 9.307 -1.910 -15.122 1.00 34.41 S ATOM 214 CE MET A 12 8.988 -1.410 -16.812 1.00 64.41 C ATOM 0 H MET A 12 11.929 1.162 -12.138 1.00 71.50 H new ATOM 0 HA MET A 12 13.172 -0.113 -14.376 1.00 1.22 H new ATOM 0 HB2 MET A 12 10.684 -0.131 -13.134 1.00 5.32 H new ATOM 0 HB3 MET A 12 10.353 0.722 -14.628 1.00 5.32 H new ATOM 0 HG2 MET A 12 11.461 -1.185 -15.873 1.00 4.22 H new ATOM 0 HG3 MET A 12 11.569 -2.046 -14.351 1.00 4.22 H new ATOM 0 HE1 MET A 12 7.982 -1.716 -17.098 1.00 64.41 H new ATOM 0 HE2 MET A 12 9.074 -0.326 -16.893 1.00 64.41 H new ATOM 0 HE3 MET A 12 9.713 -1.883 -17.474 1.00 64.41 H new ATOM 224 N MET A 13 12.190 2.993 -14.660 1.00 5.10 N ATOM 225 CA MET A 13 12.237 4.170 -15.520 1.00 1.14 C ATOM 226 C MET A 13 13.673 4.651 -15.705 1.00 54.32 C ATOM 227 O MET A 13 13.937 5.555 -16.499 1.00 33.35 O ATOM 228 CB MET A 13 11.383 5.293 -14.929 1.00 54.41 C ATOM 229 CG MET A 13 12.077 6.065 -13.819 1.00 14.24 C ATOM 230 SD MET A 13 12.648 7.689 -14.354 1.00 4.31 S ATOM 231 CE MET A 13 11.907 8.738 -13.105 1.00 71.23 C ATOM 0 H MET A 13 11.880 3.179 -13.706 1.00 5.10 H new ATOM 0 HA MET A 13 11.837 3.893 -16.495 1.00 1.14 H new ATOM 0 HB2 MET A 13 11.107 5.985 -15.724 1.00 54.41 H new ATOM 0 HB3 MET A 13 10.457 4.868 -14.541 1.00 54.41 H new ATOM 0 HG2 MET A 13 11.391 6.184 -12.980 1.00 14.24 H new ATOM 0 HG3 MET A 13 12.927 5.487 -13.456 1.00 14.24 H new ATOM 0 HE1 MET A 13 12.170 9.778 -13.300 1.00 71.23 H new ATOM 0 HE2 MET A 13 10.823 8.627 -13.133 1.00 71.23 H new ATOM 0 HE3 MET A 13 12.276 8.449 -12.121 1.00 71.23 H new HETATM 241 N SEP A 14 14.596 4.042 -14.968 1.00 42.43 N HETATM 242 CA SEP A 14 16.004 4.412 -15.049 1.00 4.00 C HETATM 243 CB SEP A 14 16.637 4.401 -13.656 1.00 40.10 C HETATM 244 OG SEP A 14 17.555 5.470 -13.504 1.00 51.14 O HETATM 245 C SEP A 14 16.763 3.463 -15.972 1.00 1.11 C HETATM 246 O SEP A 14 17.682 3.873 -16.680 1.00 24.41 O HETATM 0 HB3 SEP A 14 15.857 4.477 -12.898 1.00 40.10 H new HETATM 0 HB2 SEP A 14 17.149 3.452 -13.493 1.00 40.10 H new HETATM 0 HA SEP A 14 16.066 5.419 -15.461 1.00 4.00 H new HETATM 0 H SEP A 14 14.177 3.823 -14.064 1.00 42.43 H new ATOM 251 N GLU A 15 16.370 2.193 -15.957 1.00 41.23 N ATOM 252 CA GLU A 15 17.013 1.186 -16.792 1.00 65.41 C ATOM 253 C GLU A 15 16.182 0.901 -18.040 1.00 3.31 C ATOM 254 O GLU A 15 16.724 0.653 -19.116 1.00 54.14 O ATOM 255 CB GLU A 15 17.223 -0.107 -16.000 1.00 50.22 C ATOM 256 CG GLU A 15 15.980 -0.579 -15.265 1.00 54.43 C ATOM 257 CD GLU A 15 15.624 -2.018 -15.585 1.00 11.42 C ATOM 258 OE1 GLU A 15 16.552 -2.827 -15.790 1.00 61.24 O ATOM 259 OE2 GLU A 15 14.416 -2.334 -15.629 1.00 5.12 O ATOM 0 H GLU A 15 15.610 1.838 -15.376 1.00 41.23 H new ATOM 0 HA GLU A 15 17.982 1.575 -17.103 1.00 65.41 H new ATOM 0 HB2 GLU A 15 17.552 -0.891 -16.682 1.00 50.22 H new ATOM 0 HB3 GLU A 15 18.026 0.045 -15.278 1.00 50.22 H new ATOM 0 HG2 GLU A 15 16.137 -0.478 -14.191 1.00 54.43 H new ATOM 0 HG3 GLU A 15 15.141 0.066 -15.527 1.00 54.43 H new ATOM 266 N GLY A 16 14.862 0.939 -17.886 1.00 1.21 N ATOM 267 CA GLY A 16 13.977 0.683 -19.007 1.00 52.30 C ATOM 268 C GLY A 16 14.076 -0.743 -19.511 1.00 3.05 C ATOM 269 O GLY A 16 13.567 -1.067 -20.582 1.00 61.34 O ATOM 0 H GLY A 16 14.390 1.142 -17.005 1.00 1.21 H new ATOM 0 HA2 GLY A 16 12.949 0.889 -18.709 1.00 52.30 H new ATOM 0 HA3 GLY A 16 14.217 1.369 -19.819 1.00 52.30 H new ATOM 273 N GLY A 17 14.736 -1.598 -18.735 1.00 63.22 N ATOM 274 CA GLY A 17 14.891 -2.987 -19.126 1.00 73.14 C ATOM 275 C GLY A 17 16.343 -3.416 -19.181 1.00 25.13 C ATOM 276 O GLY A 17 16.782 -4.295 -18.438 1.00 13.31 O ATOM 0 H GLY A 17 15.166 -1.353 -17.843 1.00 63.22 H new ATOM 0 HA2 GLY A 17 14.355 -3.622 -18.421 1.00 73.14 H new ATOM 0 HA3 GLY A 17 14.433 -3.139 -20.103 1.00 73.14 H new ATOM 280 N PRO A 18 17.117 -2.789 -20.079 1.00 54.34 N ATOM 281 CA PRO A 18 18.540 -3.095 -20.250 1.00 50.02 C ATOM 282 C PRO A 18 19.378 -2.635 -19.062 1.00 64.53 C ATOM 283 O PRO A 18 18.894 -1.959 -18.155 1.00 4.03 O ATOM 284 CB PRO A 18 18.922 -2.313 -21.509 1.00 45.22 C ATOM 285 CG PRO A 18 17.942 -1.193 -21.572 1.00 1.11 C ATOM 286 CD PRO A 18 16.661 -1.731 -20.998 1.00 30.45 C ATOM 0 HA PRO A 18 18.720 -4.167 -20.327 1.00 50.02 H new ATOM 0 HB2 PRO A 18 19.945 -1.941 -21.449 1.00 45.22 H new ATOM 0 HB3 PRO A 18 18.863 -2.941 -22.398 1.00 45.22 H new ATOM 0 HG2 PRO A 18 18.294 -0.334 -21.002 1.00 1.11 H new ATOM 0 HG3 PRO A 18 17.799 -0.857 -22.599 1.00 1.11 H new ATOM 0 HD2 PRO A 18 16.100 -0.958 -20.474 1.00 30.45 H new ATOM 0 HD3 PRO A 18 16.008 -2.128 -21.775 1.00 30.45 H new ATOM 294 N PRO A 19 20.666 -3.010 -19.066 1.00 45.31 N ATOM 295 CA PRO A 19 21.600 -2.646 -17.996 1.00 13.22 C ATOM 296 C PRO A 19 21.931 -1.157 -17.996 1.00 74.35 C ATOM 297 O PRO A 19 23.077 -0.766 -18.212 1.00 71.41 O ATOM 298 CB PRO A 19 22.848 -3.471 -18.318 1.00 31.24 C ATOM 299 CG PRO A 19 22.775 -3.712 -19.786 1.00 35.21 C ATOM 300 CD PRO A 19 21.311 -3.817 -20.116 1.00 1.42 C ATOM 0 HA PRO A 19 21.184 -2.844 -17.008 1.00 13.22 H new ATOM 0 HB2 PRO A 19 23.758 -2.934 -18.050 1.00 31.24 H new ATOM 0 HB3 PRO A 19 22.856 -4.409 -17.763 1.00 31.24 H new ATOM 0 HG2 PRO A 19 23.242 -2.897 -20.339 1.00 35.21 H new ATOM 0 HG3 PRO A 19 23.303 -4.626 -20.058 1.00 35.21 H new ATOM 0 HD2 PRO A 19 21.095 -3.429 -21.111 1.00 1.42 H new ATOM 0 HD3 PRO A 19 20.968 -4.851 -20.096 1.00 1.42 H new ATOM 308 N GLY A 20 20.918 -0.330 -17.753 1.00 61.32 N ATOM 309 CA GLY A 20 21.123 1.106 -17.730 1.00 53.21 C ATOM 310 C GLY A 20 21.383 1.677 -19.110 1.00 53.01 C ATOM 311 O GLY A 20 22.197 2.586 -19.270 1.00 22.51 O ATOM 0 H GLY A 20 19.960 -0.629 -17.572 1.00 61.32 H new ATOM 0 HA2 GLY A 20 20.245 1.588 -17.300 1.00 53.21 H new ATOM 0 HA3 GLY A 20 21.966 1.339 -17.079 1.00 53.21 H new ATOM 315 N ALA A 21 20.690 1.142 -20.110 1.00 51.01 N ATOM 316 CA ALA A 21 20.850 1.604 -21.483 1.00 52.23 C ATOM 317 C ALA A 21 19.840 2.697 -21.816 1.00 11.33 C ATOM 318 O ALA A 21 20.212 3.843 -22.067 1.00 25.20 O ATOM 319 CB ALA A 21 20.708 0.439 -22.452 1.00 11.50 C ATOM 0 H ALA A 21 20.012 0.388 -19.995 1.00 51.01 H new ATOM 0 HA ALA A 21 21.850 2.027 -21.584 1.00 52.23 H new ATOM 0 HB1 ALA A 21 20.830 0.799 -23.474 1.00 11.50 H new ATOM 0 HB2 ALA A 21 21.472 -0.308 -22.237 1.00 11.50 H new ATOM 0 HB3 ALA A 21 19.721 -0.009 -22.340 1.00 11.50 H new ATOM 325 N GLU A 22 18.561 2.335 -21.816 1.00 31.12 N ATOM 326 CA GLU A 22 17.498 3.286 -22.119 1.00 41.13 C ATOM 327 C GLU A 22 16.630 3.542 -20.891 1.00 1.44 C ATOM 328 O GLU A 22 15.861 2.686 -20.453 1.00 42.20 O ATOM 329 CB GLU A 22 16.633 2.768 -23.270 1.00 34.34 C ATOM 330 CG GLU A 22 16.809 3.546 -24.563 1.00 31.04 C ATOM 331 CD GLU A 22 15.783 3.170 -25.614 1.00 51.42 C ATOM 332 OE1 GLU A 22 15.721 1.980 -25.985 1.00 61.21 O ATOM 333 OE2 GLU A 22 15.041 4.068 -26.066 1.00 4.22 O ATOM 0 H GLU A 22 18.236 1.390 -21.610 1.00 31.12 H new ATOM 0 HA GLU A 22 17.961 4.227 -22.417 1.00 41.13 H new ATOM 0 HB2 GLU A 22 16.874 1.720 -23.451 1.00 34.34 H new ATOM 0 HB3 GLU A 22 15.585 2.808 -22.972 1.00 34.34 H new ATOM 0 HG2 GLU A 22 16.735 4.613 -24.354 1.00 31.04 H new ATOM 0 HG3 GLU A 22 17.809 3.367 -24.957 1.00 31.04 H new ATOM 340 N PRO A 23 16.756 4.750 -20.320 1.00 34.55 N ATOM 341 CA PRO A 23 15.991 5.147 -19.134 1.00 1.53 C ATOM 342 C PRO A 23 14.509 5.336 -19.436 1.00 55.22 C ATOM 343 O PRO A 23 14.127 6.247 -20.170 1.00 43.33 O ATOM 344 CB PRO A 23 16.629 6.480 -18.731 1.00 74.34 C ATOM 345 CG PRO A 23 17.212 7.017 -19.993 1.00 31.33 C ATOM 346 CD PRO A 23 17.653 5.819 -20.788 1.00 11.02 C ATOM 0 HA PRO A 23 16.027 4.388 -18.353 1.00 1.53 H new ATOM 0 HB2 PRO A 23 15.889 7.163 -18.314 1.00 74.34 H new ATOM 0 HB3 PRO A 23 17.396 6.338 -17.970 1.00 74.34 H new ATOM 0 HG2 PRO A 23 16.476 7.602 -20.545 1.00 31.33 H new ATOM 0 HG3 PRO A 23 18.053 7.678 -19.784 1.00 31.33 H new ATOM 0 HD2 PRO A 23 17.551 5.988 -21.860 1.00 11.02 H new ATOM 0 HD3 PRO A 23 18.699 5.576 -20.602 1.00 11.02 H new ATOM 354 N GLN A 24 13.678 4.470 -18.865 1.00 71.34 N ATOM 355 CA GLN A 24 12.237 4.542 -19.075 1.00 52.11 C ATOM 356 C GLN A 24 11.605 5.585 -18.159 1.00 20.12 C ATOM 357 O GLN A 24 11.817 6.786 -18.329 1.00 55.11 O ATOM 358 CB GLN A 24 11.595 3.175 -18.830 1.00 42.25 C ATOM 359 CG GLN A 24 11.384 2.366 -20.100 1.00 41.31 C ATOM 360 CD GLN A 24 10.505 3.080 -21.108 1.00 12.44 C ATOM 361 OE1 GLN A 24 10.996 3.666 -22.073 1.00 3.23 O ATOM 362 NE2 GLN A 24 9.196 3.035 -20.888 1.00 51.35 N ATOM 0 H GLN A 24 13.978 3.711 -18.254 1.00 71.34 H new ATOM 0 HA GLN A 24 12.061 4.838 -20.109 1.00 52.11 H new ATOM 0 HB2 GLN A 24 12.224 2.605 -18.146 1.00 42.25 H new ATOM 0 HB3 GLN A 24 10.634 3.317 -18.336 1.00 42.25 H new ATOM 0 HG2 GLN A 24 12.351 2.152 -20.555 1.00 41.31 H new ATOM 0 HG3 GLN A 24 10.932 1.407 -19.845 1.00 41.31 H new ATOM 0 HE21 GLN A 24 8.832 2.538 -20.075 1.00 51.35 H new ATOM 0 HE22 GLN A 24 8.554 3.498 -21.532 1.00 51.35 H new TER 371 GLN A 24