USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 146 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 VAL N :NH3+ -162:sc= -0.0935 (180deg=-0.676) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -139:sc= 1.26 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.031 X(o=-0.031,f=-0.035) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.181 -0.245 0.725 1.00 32.42 N ATOM 2 CA VAL A 1 0.755 0.042 -0.355 1.00 3.45 C ATOM 3 C VAL A 1 0.852 -1.129 -1.325 1.00 74.23 C ATOM 4 O VAL A 1 0.761 -0.952 -2.540 1.00 42.33 O ATOM 5 CB VAL A 1 2.160 0.360 0.191 1.00 64.31 C ATOM 6 CG1 VAL A 1 3.094 0.763 -0.940 1.00 52.42 C ATOM 7 CG2 VAL A 1 2.087 1.451 1.248 1.00 1.10 C ATOM 0 H1 VAL A 1 -0.461 0.644 1.187 1.00 32.42 H new ATOM 0 H2 VAL A 1 -1.024 -0.715 0.338 1.00 32.42 H new ATOM 0 H3 VAL A 1 0.274 -0.869 1.422 1.00 32.42 H new ATOM 0 HA VAL A 1 0.371 0.915 -0.883 1.00 3.45 H new ATOM 0 HB VAL A 1 2.561 -0.539 0.658 1.00 64.31 H new ATOM 0 HG11 VAL A 1 4.082 0.984 -0.535 1.00 52.42 H new ATOM 0 HG12 VAL A 1 3.170 -0.054 -1.657 1.00 52.42 H new ATOM 0 HG13 VAL A 1 2.700 1.648 -1.439 1.00 52.42 H new ATOM 0 HG21 VAL A 1 3.089 1.662 1.622 1.00 1.10 H new ATOM 0 HG22 VAL A 1 1.665 2.355 0.809 1.00 1.10 H new ATOM 0 HG23 VAL A 1 1.455 1.118 2.071 1.00 1.10 H new ATOM 17 N PHE A 2 1.035 -2.328 -0.781 1.00 41.34 N ATOM 18 CA PHE A 2 1.144 -3.530 -1.599 1.00 42.14 C ATOM 19 C PHE A 2 -0.103 -3.718 -2.458 1.00 62.43 C ATOM 20 O PHE A 2 -0.015 -4.109 -3.622 1.00 22.42 O ATOM 21 CB PHE A 2 1.357 -4.758 -0.712 1.00 73.44 C ATOM 22 CG PHE A 2 2.804 -5.072 -0.460 1.00 34.24 C ATOM 23 CD1 PHE A 2 3.611 -4.177 0.223 1.00 22.44 C ATOM 24 CD2 PHE A 2 3.356 -6.262 -0.906 1.00 22.04 C ATOM 25 CE1 PHE A 2 4.943 -4.463 0.458 1.00 21.21 C ATOM 26 CE2 PHE A 2 4.687 -6.554 -0.674 1.00 1.55 C ATOM 27 CZ PHE A 2 5.482 -5.653 0.008 1.00 52.50 C ATOM 0 H PHE A 2 1.111 -2.493 0.223 1.00 41.34 H new ATOM 0 HA PHE A 2 2.004 -3.414 -2.259 1.00 42.14 H new ATOM 0 HB2 PHE A 2 0.857 -4.598 0.243 1.00 73.44 H new ATOM 0 HB3 PHE A 2 0.882 -5.621 -1.180 1.00 73.44 H new ATOM 0 HD1 PHE A 2 3.195 -3.245 0.576 1.00 22.44 H new ATOM 0 HD2 PHE A 2 2.739 -6.969 -1.441 1.00 22.04 H new ATOM 0 HE1 PHE A 2 5.561 -3.757 0.993 1.00 21.21 H new ATOM 0 HE2 PHE A 2 5.105 -7.486 -1.026 1.00 1.55 H new ATOM 0 HZ PHE A 2 6.523 -5.878 0.189 1.00 52.50 H new ATOM 37 N ALA A 3 -1.264 -3.438 -1.875 1.00 44.32 N ATOM 38 CA ALA A 3 -2.529 -3.574 -2.586 1.00 64.53 C ATOM 39 C ALA A 3 -2.519 -2.772 -3.883 1.00 11.32 C ATOM 40 O ALA A 3 -2.857 -3.290 -4.947 1.00 43.32 O ATOM 41 CB ALA A 3 -3.683 -3.134 -1.699 1.00 13.12 C ATOM 0 H ALA A 3 -1.354 -3.115 -0.912 1.00 44.32 H new ATOM 0 HA ALA A 3 -2.663 -4.625 -2.841 1.00 64.53 H new ATOM 0 HB1 ALA A 3 -4.621 -3.241 -2.243 1.00 13.12 H new ATOM 0 HB2 ALA A 3 -3.710 -3.754 -0.803 1.00 13.12 H new ATOM 0 HB3 ALA A 3 -3.546 -2.091 -1.414 1.00 13.12 H new ATOM 47 N SER A 4 -2.131 -1.504 -3.786 1.00 30.23 N ATOM 48 CA SER A 4 -2.082 -0.628 -4.951 1.00 32.44 C ATOM 49 C SER A 4 -1.035 -1.111 -5.950 1.00 32.32 C ATOM 50 O SER A 4 -1.253 -1.076 -7.162 1.00 34.04 O ATOM 51 CB SER A 4 -1.772 0.807 -4.523 1.00 44.30 C ATOM 52 OG SER A 4 -1.853 1.696 -5.624 1.00 4.13 O ATOM 0 H SER A 4 -1.846 -1.061 -2.913 1.00 30.23 H new ATOM 0 HA SER A 4 -3.058 -0.652 -5.435 1.00 32.44 H new ATOM 0 HB2 SER A 4 -2.472 1.118 -3.748 1.00 44.30 H new ATOM 0 HB3 SER A 4 -0.774 0.852 -4.087 1.00 44.30 H new ATOM 0 HG SER A 4 -1.652 2.607 -5.324 1.00 4.13 H new ATOM 58 N LEU A 5 0.103 -1.562 -5.433 1.00 74.21 N ATOM 59 CA LEU A 5 1.185 -2.053 -6.279 1.00 3.04 C ATOM 60 C LEU A 5 0.881 -3.456 -6.793 1.00 71.15 C ATOM 61 O LEU A 5 0.066 -4.187 -6.230 1.00 62.53 O ATOM 62 CB LEU A 5 2.503 -2.057 -5.502 1.00 63.12 C ATOM 63 CG LEU A 5 3.254 -0.726 -5.447 1.00 13.15 C ATOM 64 CD1 LEU A 5 4.450 -0.826 -4.512 1.00 54.14 C ATOM 65 CD2 LEU A 5 3.697 -0.305 -6.840 1.00 52.21 C ATOM 0 H LEU A 5 0.300 -1.598 -4.433 1.00 74.21 H new ATOM 0 HA LEU A 5 1.276 -1.385 -7.135 1.00 3.04 H new ATOM 0 HB2 LEU A 5 2.299 -2.378 -4.481 1.00 63.12 H new ATOM 0 HB3 LEU A 5 3.161 -2.804 -5.946 1.00 63.12 H new ATOM 0 HG LEU A 5 2.577 0.035 -5.058 1.00 13.15 H new ATOM 0 HD11 LEU A 5 4.972 0.130 -4.486 1.00 54.14 H new ATOM 0 HD12 LEU A 5 4.107 -1.080 -3.509 1.00 54.14 H new ATOM 0 HD13 LEU A 5 5.129 -1.600 -4.871 1.00 54.14 H new ATOM 0 HD21 LEU A 5 4.230 0.644 -6.781 1.00 52.21 H new ATOM 0 HD22 LEU A 5 4.356 -1.066 -7.258 1.00 52.21 H new ATOM 0 HD23 LEU A 5 2.823 -0.191 -7.481 1.00 52.21 H new ATOM 77 N PRO A 6 1.552 -3.843 -7.889 1.00 33.44 N ATOM 78 CA PRO A 6 1.372 -5.163 -8.502 1.00 13.41 C ATOM 79 C PRO A 6 1.937 -6.285 -7.639 1.00 25.22 C ATOM 80 O PRO A 6 1.735 -7.464 -7.926 1.00 20.22 O ATOM 81 CB PRO A 6 2.151 -5.053 -9.815 1.00 2.23 C ATOM 82 CG PRO A 6 3.175 -4.001 -9.560 1.00 42.04 C ATOM 83 CD PRO A 6 2.538 -3.023 -8.612 1.00 30.40 C ATOM 0 HA PRO A 6 0.319 -5.411 -8.635 1.00 13.41 H new ATOM 0 HB2 PRO A 6 2.616 -6.002 -10.080 1.00 2.23 H new ATOM 0 HB3 PRO A 6 1.497 -4.777 -10.642 1.00 2.23 H new ATOM 0 HG2 PRO A 6 4.078 -4.432 -9.127 1.00 42.04 H new ATOM 0 HG3 PRO A 6 3.469 -3.510 -10.488 1.00 42.04 H new ATOM 0 HD2 PRO A 6 3.271 -2.585 -7.934 1.00 30.40 H new ATOM 0 HD3 PRO A 6 2.063 -2.199 -9.144 1.00 30.40 H new ATOM 91 N GLY A 7 2.648 -5.910 -6.579 1.00 73.40 N ATOM 92 CA GLY A 7 3.231 -6.898 -5.690 1.00 64.02 C ATOM 93 C GLY A 7 2.216 -7.913 -5.205 1.00 31.41 C ATOM 94 O GLY A 7 1.017 -7.766 -5.446 1.00 24.11 O ATOM 0 H GLY A 7 2.830 -4.940 -6.321 1.00 73.40 H new ATOM 0 HA2 GLY A 7 4.039 -7.416 -6.207 1.00 64.02 H new ATOM 0 HA3 GLY A 7 3.674 -6.393 -4.831 1.00 64.02 H new ATOM 98 N ILE A 8 2.695 -8.947 -4.521 1.00 43.12 N ATOM 99 CA ILE A 8 1.820 -9.991 -4.002 1.00 3.41 C ATOM 100 C ILE A 8 0.874 -9.437 -2.942 1.00 75.43 C ATOM 101 O ILE A 8 1.244 -8.560 -2.162 1.00 51.30 O ATOM 102 CB ILE A 8 2.629 -11.153 -3.395 1.00 53.24 C ATOM 103 CG1 ILE A 8 3.399 -10.678 -2.162 1.00 3.32 C ATOM 104 CG2 ILE A 8 3.581 -11.733 -4.431 1.00 10.54 C ATOM 105 CD1 ILE A 8 4.211 -11.769 -1.499 1.00 53.30 C ATOM 0 H ILE A 8 3.684 -9.084 -4.313 1.00 43.12 H new ATOM 0 HA ILE A 8 1.239 -10.365 -4.845 1.00 3.41 H new ATOM 0 HB ILE A 8 1.937 -11.937 -3.087 1.00 53.24 H new ATOM 0 HG12 ILE A 8 4.065 -9.865 -2.451 1.00 3.32 H new ATOM 0 HG13 ILE A 8 2.694 -10.270 -1.438 1.00 3.32 H new ATOM 0 HG21 ILE A 8 4.146 -12.553 -3.987 1.00 10.54 H new ATOM 0 HG22 ILE A 8 3.010 -12.104 -5.282 1.00 10.54 H new ATOM 0 HG23 ILE A 8 4.270 -10.958 -4.766 1.00 10.54 H new ATOM 0 HD11 ILE A 8 4.730 -11.360 -0.632 1.00 53.30 H new ATOM 0 HD12 ILE A 8 3.548 -12.573 -1.179 1.00 53.30 H new ATOM 0 HD13 ILE A 8 4.941 -12.161 -2.207 1.00 53.30 H new ATOM 117 N ILE A 9 -0.349 -9.958 -2.919 1.00 41.45 N ATOM 118 CA ILE A 9 -1.348 -9.518 -1.953 1.00 41.35 C ATOM 119 C ILE A 9 -1.177 -10.237 -0.620 1.00 32.22 C ATOM 120 O ILE A 9 -1.971 -10.053 0.303 1.00 31.41 O ATOM 121 CB ILE A 9 -2.778 -9.757 -2.474 1.00 4.14 C ATOM 122 CG1 ILE A 9 -3.217 -11.193 -2.179 1.00 53.53 C ATOM 123 CG2 ILE A 9 -2.853 -9.469 -3.966 1.00 34.24 C ATOM 124 CD1 ILE A 9 -2.302 -12.239 -2.775 1.00 62.01 C ATOM 0 H ILE A 9 -0.671 -10.685 -3.558 1.00 41.45 H new ATOM 0 HA ILE A 9 -1.197 -8.448 -1.808 1.00 41.35 H new ATOM 0 HB ILE A 9 -3.456 -9.077 -1.959 1.00 4.14 H new ATOM 0 HG12 ILE A 9 -3.264 -11.335 -1.099 1.00 53.53 H new ATOM 0 HG13 ILE A 9 -4.226 -11.342 -2.564 1.00 53.53 H new ATOM 0 HG21 ILE A 9 -3.869 -9.642 -4.319 1.00 34.24 H new ATOM 0 HG22 ILE A 9 -2.577 -8.431 -4.150 1.00 34.24 H new ATOM 0 HG23 ILE A 9 -2.167 -10.127 -4.499 1.00 34.24 H new ATOM 0 HD11 ILE A 9 -2.674 -13.233 -2.526 1.00 62.01 H new ATOM 0 HD12 ILE A 9 -2.274 -12.123 -3.858 1.00 62.01 H new ATOM 0 HD13 ILE A 9 -1.297 -12.116 -2.371 1.00 62.01 H new ATOM 136 N PHE A 10 -0.135 -11.056 -0.525 1.00 2.03 N ATOM 137 CA PHE A 10 0.141 -11.803 0.697 1.00 65.12 C ATOM 138 C PHE A 10 0.243 -10.866 1.896 1.00 4.44 C ATOM 139 O PHE A 10 -0.265 -11.164 2.978 1.00 43.11 O ATOM 140 CB PHE A 10 1.438 -12.603 0.549 1.00 54.34 C ATOM 141 CG PHE A 10 1.243 -14.087 0.671 1.00 24.11 C ATOM 142 CD1 PHE A 10 0.257 -14.733 -0.058 1.00 3.55 C ATOM 143 CD2 PHE A 10 2.047 -14.837 1.514 1.00 23.03 C ATOM 144 CE1 PHE A 10 0.076 -16.098 0.054 1.00 21.10 C ATOM 145 CE2 PHE A 10 1.871 -16.203 1.630 1.00 61.14 C ATOM 146 CZ PHE A 10 0.885 -16.835 0.898 1.00 52.54 C ATOM 0 H PHE A 10 0.532 -11.219 -1.279 1.00 2.03 H new ATOM 0 HA PHE A 10 -0.686 -12.492 0.866 1.00 65.12 H new ATOM 0 HB2 PHE A 10 1.884 -12.382 -0.421 1.00 54.34 H new ATOM 0 HB3 PHE A 10 2.147 -12.274 1.308 1.00 54.34 H new ATOM 0 HD1 PHE A 10 -0.377 -14.163 -0.721 1.00 3.55 H new ATOM 0 HD2 PHE A 10 2.821 -14.348 2.088 1.00 23.03 H new ATOM 0 HE1 PHE A 10 -0.697 -16.589 -0.518 1.00 21.10 H new ATOM 0 HE2 PHE A 10 2.504 -16.775 2.292 1.00 61.14 H new ATOM 0 HZ PHE A 10 0.747 -17.903 0.985 1.00 52.54 H new ATOM 156 N THR A 11 0.905 -9.730 1.698 1.00 52.42 N ATOM 157 CA THR A 11 1.076 -8.749 2.762 1.00 52.41 C ATOM 158 C THR A 11 -0.268 -8.338 3.352 1.00 32.15 C ATOM 159 O THR A 11 -0.400 -8.174 4.566 1.00 62.45 O ATOM 160 CB THR A 11 1.806 -7.491 2.255 1.00 64.04 C ATOM 161 OG1 THR A 11 1.312 -7.125 0.961 1.00 20.44 O ATOM 162 CG2 THR A 11 3.307 -7.730 2.181 1.00 50.25 C ATOM 0 H THR A 11 1.332 -9.467 0.810 1.00 52.42 H new ATOM 0 HA THR A 11 1.680 -9.224 3.535 1.00 52.41 H new ATOM 0 HB THR A 11 1.617 -6.680 2.958 1.00 64.04 H new ATOM 0 HG1 THR A 11 2.060 -6.846 0.392 1.00 20.44 H new ATOM 0 HG21 THR A 11 3.802 -6.828 1.820 1.00 50.25 H new ATOM 0 HG22 THR A 11 3.685 -7.980 3.172 1.00 50.25 H new ATOM 0 HG23 THR A 11 3.511 -8.554 1.497 1.00 50.25 H new ATOM 170 N ARG A 12 -1.264 -8.174 2.488 1.00 41.13 N ATOM 171 CA ARG A 12 -2.598 -7.782 2.925 1.00 54.15 C ATOM 172 C ARG A 12 -3.217 -8.857 3.813 1.00 12.24 C ATOM 173 O ARG A 12 -3.721 -8.565 4.898 1.00 23.22 O ATOM 174 CB ARG A 12 -3.499 -7.525 1.715 1.00 11.41 C ATOM 175 CG ARG A 12 -3.560 -6.063 1.301 1.00 31.40 C ATOM 176 CD ARG A 12 -4.590 -5.837 0.206 1.00 75.33 C ATOM 177 NE ARG A 12 -5.893 -6.397 0.556 1.00 53.51 N ATOM 178 CZ ARG A 12 -6.737 -5.820 1.405 1.00 45.41 C ATOM 179 NH1 ARG A 12 -6.415 -4.672 1.987 1.00 72.51 N ATOM 180 NH2 ARG A 12 -7.904 -6.390 1.673 1.00 72.12 N ATOM 0 H ARG A 12 -1.172 -8.307 1.481 1.00 41.13 H new ATOM 0 HA ARG A 12 -2.508 -6.863 3.505 1.00 54.15 H new ATOM 0 HB2 ARG A 12 -3.141 -8.118 0.873 1.00 11.41 H new ATOM 0 HB3 ARG A 12 -4.507 -7.872 1.943 1.00 11.41 H new ATOM 0 HG2 ARG A 12 -3.807 -5.449 2.167 1.00 31.40 H new ATOM 0 HG3 ARG A 12 -2.579 -5.741 0.951 1.00 31.40 H new ATOM 0 HD2 ARG A 12 -4.693 -4.768 0.020 1.00 75.33 H new ATOM 0 HD3 ARG A 12 -4.238 -6.289 -0.721 1.00 75.33 H new ATOM 0 HE ARG A 12 -6.170 -7.279 0.125 1.00 53.51 H new ATOM 0 HH11 ARG A 12 -5.518 -4.231 1.783 1.00 72.51 H new ATOM 0 HH12 ARG A 12 -7.064 -4.231 2.638 1.00 72.51 H new ATOM 0 HH21 ARG A 12 -8.155 -7.273 1.227 1.00 72.12 H new ATOM 0 HH22 ARG A 12 -8.551 -5.946 2.325 1.00 72.12 H new ATOM 194 N SER A 13 -3.176 -10.100 3.346 1.00 61.24 N ATOM 195 CA SER A 13 -3.736 -11.218 4.096 1.00 72.13 C ATOM 196 C SER A 13 -3.002 -11.406 5.420 1.00 14.11 C ATOM 197 O SER A 13 -3.619 -11.680 6.449 1.00 1.23 O ATOM 198 CB SER A 13 -3.659 -12.504 3.270 1.00 3.20 C ATOM 199 OG SER A 13 -3.928 -13.641 4.071 1.00 23.30 O ATOM 0 H SER A 13 -2.761 -10.359 2.451 1.00 61.24 H new ATOM 0 HA SER A 13 -4.781 -10.993 4.309 1.00 72.13 H new ATOM 0 HB2 SER A 13 -4.374 -12.456 2.449 1.00 3.20 H new ATOM 0 HB3 SER A 13 -2.668 -12.595 2.825 1.00 3.20 H new ATOM 0 HG SER A 13 -3.874 -14.450 3.520 1.00 23.30 H new ATOM 205 N GLN A 14 -1.682 -11.256 5.384 1.00 32.32 N ATOM 206 CA GLN A 14 -0.864 -11.410 6.581 1.00 23.01 C ATOM 207 C GLN A 14 -1.264 -10.396 7.648 1.00 65.11 C ATOM 208 O GLN A 14 -1.316 -10.716 8.836 1.00 61.34 O ATOM 209 CB GLN A 14 0.618 -11.248 6.236 1.00 54.51 C ATOM 210 CG GLN A 14 1.553 -11.651 7.364 1.00 61.50 C ATOM 211 CD GLN A 14 1.576 -13.150 7.595 1.00 44.44 C ATOM 212 OE1 GLN A 14 0.857 -13.669 8.448 1.00 72.31 O ATOM 213 NE2 GLN A 14 2.406 -13.853 6.833 1.00 72.32 N ATOM 0 H GLN A 14 -1.157 -11.028 4.540 1.00 32.32 H new ATOM 0 HA GLN A 14 -1.030 -12.412 6.978 1.00 23.01 H new ATOM 0 HB2 GLN A 14 0.845 -11.848 5.355 1.00 54.51 H new ATOM 0 HB3 GLN A 14 0.809 -10.208 5.971 1.00 54.51 H new ATOM 0 HG2 GLN A 14 2.562 -11.307 7.135 1.00 61.50 H new ATOM 0 HG3 GLN A 14 1.246 -11.150 8.282 1.00 61.50 H new ATOM 0 HE21 GLN A 14 2.984 -13.381 6.138 1.00 72.32 H new ATOM 0 HE22 GLN A 14 2.465 -14.865 6.943 1.00 72.32 H new ATOM 222 N LYS A 15 -1.545 -9.171 7.217 1.00 63.10 N ATOM 223 CA LYS A 15 -1.941 -8.109 8.134 1.00 20.11 C ATOM 224 C LYS A 15 -3.202 -8.494 8.900 1.00 33.44 C ATOM 225 O LYS A 15 -3.319 -8.225 10.095 1.00 33.24 O ATOM 226 CB LYS A 15 -2.176 -6.806 7.367 1.00 42.11 C ATOM 227 CG LYS A 15 -2.553 -5.635 8.258 1.00 73.12 C ATOM 228 CD LYS A 15 -3.344 -4.586 7.495 1.00 42.35 C ATOM 229 CE LYS A 15 -2.445 -3.763 6.584 1.00 24.42 C ATOM 230 NZ LYS A 15 -3.209 -2.723 5.842 1.00 10.12 N ATOM 0 H LYS A 15 -1.506 -8.889 6.238 1.00 63.10 H new ATOM 0 HA LYS A 15 -1.133 -7.961 8.850 1.00 20.11 H new ATOM 0 HB2 LYS A 15 -1.273 -6.553 6.812 1.00 42.11 H new ATOM 0 HB3 LYS A 15 -2.967 -6.963 6.634 1.00 42.11 H new ATOM 0 HG2 LYS A 15 -3.142 -5.994 9.102 1.00 73.12 H new ATOM 0 HG3 LYS A 15 -1.650 -5.184 8.669 1.00 73.12 H new ATOM 0 HD2 LYS A 15 -4.118 -5.073 6.901 1.00 42.35 H new ATOM 0 HD3 LYS A 15 -3.851 -3.927 8.200 1.00 42.35 H new ATOM 0 HE2 LYS A 15 -1.665 -3.286 7.178 1.00 24.42 H new ATOM 0 HE3 LYS A 15 -1.946 -4.423 5.874 1.00 24.42 H new ATOM 0 HZ1 LYS A 15 -2.561 -2.184 5.233 1.00 10.12 H new ATOM 0 HZ2 LYS A 15 -3.937 -3.179 5.255 1.00 10.12 H new ATOM 0 HZ3 LYS A 15 -3.664 -2.078 6.519 1.00 10.12 H new ATOM 244 N GLU A 16 -4.142 -9.127 8.205 1.00 71.02 N ATOM 245 CA GLU A 16 -5.394 -9.549 8.822 1.00 61.53 C ATOM 246 C GLU A 16 -6.164 -8.350 9.366 1.00 54.13 C ATOM 247 O GLU A 16 -6.829 -8.441 10.397 1.00 53.02 O ATOM 248 CB GLU A 16 -5.121 -10.548 9.949 1.00 75.15 C ATOM 249 CG GLU A 16 -4.300 -11.749 9.512 1.00 70.42 C ATOM 250 CD GLU A 16 -5.130 -12.792 8.789 1.00 33.30 C ATOM 251 OE1 GLU A 16 -6.197 -12.431 8.250 1.00 53.32 O ATOM 252 OE2 GLU A 16 -4.714 -13.969 8.763 1.00 61.12 O ATOM 0 H GLU A 16 -4.060 -9.359 7.215 1.00 71.02 H new ATOM 0 HA GLU A 16 -6.002 -10.032 8.057 1.00 61.53 H new ATOM 0 HB2 GLU A 16 -4.599 -10.037 10.758 1.00 75.15 H new ATOM 0 HB3 GLU A 16 -6.072 -10.896 10.353 1.00 75.15 H new ATOM 0 HG2 GLU A 16 -3.494 -11.415 8.859 1.00 70.42 H new ATOM 0 HG3 GLU A 16 -3.834 -12.203 10.386 1.00 70.42 H new ATOM 259 N GLY A 17 -6.069 -7.225 8.664 1.00 42.42 N ATOM 260 CA GLY A 17 -6.760 -6.023 9.091 1.00 15.43 C ATOM 261 C GLY A 17 -6.100 -5.369 10.289 1.00 53.41 C ATOM 262 O GLY A 17 -4.909 -5.565 10.535 1.00 54.10 O ATOM 0 H GLY A 17 -5.525 -7.125 7.807 1.00 42.42 H new ATOM 0 HA2 GLY A 17 -6.791 -5.313 8.265 1.00 15.43 H new ATOM 0 HA3 GLY A 17 -7.792 -6.270 9.339 1.00 15.43 H new ATOM 266 N LEU A 18 -6.873 -4.588 11.035 1.00 14.34 N ATOM 267 CA LEU A 18 -6.356 -3.901 12.214 1.00 52.53 C ATOM 268 C LEU A 18 -6.742 -4.642 13.490 1.00 54.24 C ATOM 269 O LEU A 18 -7.892 -5.048 13.660 1.00 64.21 O ATOM 270 CB LEU A 18 -6.884 -2.466 12.264 1.00 0.32 C ATOM 271 CG LEU A 18 -5.977 -1.440 12.945 1.00 24.30 C ATOM 272 CD1 LEU A 18 -6.441 -0.026 12.633 1.00 62.22 C ATOM 273 CD2 LEU A 18 -5.943 -1.673 14.449 1.00 51.15 C ATOM 0 H LEU A 18 -7.860 -4.414 10.845 1.00 14.34 H new ATOM 0 HA LEU A 18 -5.268 -3.880 12.144 1.00 52.53 H new ATOM 0 HB2 LEU A 18 -7.072 -2.134 11.243 1.00 0.32 H new ATOM 0 HB3 LEU A 18 -7.844 -2.471 12.780 1.00 0.32 H new ATOM 0 HG LEU A 18 -4.966 -1.562 12.556 1.00 24.30 H new ATOM 0 HD11 LEU A 18 -5.783 0.690 13.126 1.00 62.22 H new ATOM 0 HD12 LEU A 18 -6.412 0.137 11.556 1.00 62.22 H new ATOM 0 HD13 LEU A 18 -7.461 0.110 12.993 1.00 62.22 H new ATOM 0 HD21 LEU A 18 -5.293 -0.934 14.917 1.00 51.15 H new ATOM 0 HD22 LEU A 18 -6.950 -1.579 14.855 1.00 51.15 H new ATOM 0 HD23 LEU A 18 -5.561 -2.673 14.654 1.00 51.15 H new TER 285 LEU A 18