USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 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+ -146:sc= -0.0656 (180deg=-0.593) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0313 USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.000264 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.626 K(o=-0.63,f=-1.3) USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00708) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.783 0.251 -0.678 1.00 74.11 N ATOM 2 CA VAL A 1 1.802 0.208 -1.720 1.00 12.21 C ATOM 3 C VAL A 1 1.770 -1.121 -2.466 1.00 14.10 C ATOM 4 O VAL A 1 1.868 -1.159 -3.693 1.00 32.03 O ATOM 5 CB VAL A 1 3.211 0.423 -1.136 1.00 32.53 C ATOM 6 CG1 VAL A 1 4.248 0.470 -2.247 1.00 62.01 C ATOM 7 CG2 VAL A 1 3.253 1.693 -0.301 1.00 3.51 C ATOM 0 H1 VAL A 1 0.421 1.222 -0.587 1.00 74.11 H new ATOM 0 H2 VAL A 1 0.002 -0.388 -0.930 1.00 74.11 H new ATOM 0 H3 VAL A 1 1.199 -0.050 0.227 1.00 74.11 H new ATOM 0 HA VAL A 1 1.578 1.017 -2.416 1.00 12.21 H new ATOM 0 HB VAL A 1 3.449 -0.419 -0.486 1.00 32.53 H new ATOM 0 HG11 VAL A 1 5.237 0.623 -1.815 1.00 62.01 H new ATOM 0 HG12 VAL A 1 4.234 -0.470 -2.798 1.00 62.01 H new ATOM 0 HG13 VAL A 1 4.018 1.292 -2.925 1.00 62.01 H new ATOM 0 HG21 VAL A 1 4.256 1.829 0.104 1.00 3.51 H new ATOM 0 HG22 VAL A 1 2.995 2.548 -0.926 1.00 3.51 H new ATOM 0 HG23 VAL A 1 2.539 1.613 0.518 1.00 3.51 H new ATOM 17 N PHE A 2 1.631 -2.210 -1.717 1.00 71.15 N ATOM 18 CA PHE A 2 1.586 -3.543 -2.308 1.00 1.22 C ATOM 19 C PHE A 2 0.375 -3.691 -3.224 1.00 32.31 C ATOM 20 O PHE A 2 0.476 -4.242 -4.320 1.00 31.13 O ATOM 21 CB PHE A 2 1.544 -4.608 -1.211 1.00 33.53 C ATOM 22 CG PHE A 2 2.885 -5.213 -0.910 1.00 64.01 C ATOM 23 CD1 PHE A 2 3.943 -4.416 -0.503 1.00 65.43 C ATOM 24 CD2 PHE A 2 3.089 -6.578 -1.035 1.00 14.11 C ATOM 25 CE1 PHE A 2 5.179 -4.970 -0.225 1.00 44.54 C ATOM 26 CE2 PHE A 2 4.322 -7.137 -0.758 1.00 40.31 C ATOM 27 CZ PHE A 2 5.369 -6.331 -0.354 1.00 60.41 C ATOM 0 H PHE A 2 1.548 -2.196 -0.701 1.00 71.15 H new ATOM 0 HA PHE A 2 2.488 -3.680 -2.904 1.00 1.22 H new ATOM 0 HB2 PHE A 2 1.142 -4.164 -0.300 1.00 33.53 H new ATOM 0 HB3 PHE A 2 0.856 -5.399 -1.510 1.00 33.53 H new ATOM 0 HD1 PHE A 2 3.801 -3.350 -0.402 1.00 65.43 H new ATOM 0 HD2 PHE A 2 2.275 -7.212 -1.353 1.00 14.11 H new ATOM 0 HE1 PHE A 2 5.995 -4.338 0.093 1.00 44.54 H new ATOM 0 HE2 PHE A 2 4.467 -8.203 -0.857 1.00 40.31 H new ATOM 0 HZ PHE A 2 6.334 -6.765 -0.140 1.00 60.41 H new ATOM 37 N ALA A 3 -0.770 -3.196 -2.766 1.00 33.33 N ATOM 38 CA ALA A 3 -2.001 -3.272 -3.543 1.00 62.23 C ATOM 39 C ALA A 3 -1.873 -2.497 -4.850 1.00 51.41 C ATOM 40 O ALA A 3 -2.285 -2.972 -5.908 1.00 72.10 O ATOM 41 CB ALA A 3 -3.173 -2.747 -2.728 1.00 74.32 C ATOM 0 H ALA A 3 -0.871 -2.738 -1.860 1.00 33.33 H new ATOM 0 HA ALA A 3 -2.183 -4.318 -3.788 1.00 62.23 H new ATOM 0 HB1 ALA A 3 -4.086 -2.810 -3.321 1.00 74.32 H new ATOM 0 HB2 ALA A 3 -3.285 -3.346 -1.824 1.00 74.32 H new ATOM 0 HB3 ALA A 3 -2.989 -1.708 -2.454 1.00 74.32 H new ATOM 47 N SER A 4 -1.300 -1.300 -4.769 1.00 53.10 N ATOM 48 CA SER A 4 -1.123 -0.456 -5.945 1.00 63.21 C ATOM 49 C SER A 4 -0.177 -1.112 -6.946 1.00 63.23 C ATOM 50 O SER A 4 -0.463 -1.171 -8.143 1.00 14.12 O ATOM 51 CB SER A 4 -0.581 0.915 -5.538 1.00 12.52 C ATOM 52 OG SER A 4 -1.028 1.276 -4.242 1.00 62.11 O ATOM 0 H SER A 4 -0.951 -0.893 -3.901 1.00 53.10 H new ATOM 0 HA SER A 4 -2.096 -0.328 -6.420 1.00 63.21 H new ATOM 0 HB2 SER A 4 0.509 0.900 -5.559 1.00 12.52 H new ATOM 0 HB3 SER A 4 -0.903 1.666 -6.260 1.00 12.52 H new ATOM 0 HG SER A 4 -0.667 2.155 -4.004 1.00 62.11 H new ATOM 58 N LEU A 5 0.952 -1.604 -6.449 1.00 24.43 N ATOM 59 CA LEU A 5 1.943 -2.257 -7.298 1.00 75.03 C ATOM 60 C LEU A 5 1.462 -3.638 -7.733 1.00 11.14 C ATOM 61 O LEU A 5 0.696 -4.303 -7.035 1.00 72.34 O ATOM 62 CB LEU A 5 3.277 -2.378 -6.560 1.00 12.30 C ATOM 63 CG LEU A 5 4.461 -1.644 -7.190 1.00 2.12 C ATOM 64 CD1 LEU A 5 4.951 -0.535 -6.272 1.00 5.02 C ATOM 65 CD2 LEU A 5 5.588 -2.618 -7.501 1.00 71.21 C ATOM 0 H LEU A 5 1.205 -1.563 -5.462 1.00 24.43 H new ATOM 0 HA LEU A 5 2.083 -1.644 -8.188 1.00 75.03 H new ATOM 0 HB2 LEU A 5 3.143 -2.005 -5.545 1.00 12.30 H new ATOM 0 HB3 LEU A 5 3.531 -3.435 -6.481 1.00 12.30 H new ATOM 0 HG LEU A 5 4.129 -1.193 -8.125 1.00 2.12 H new ATOM 0 HD11 LEU A 5 5.794 -0.024 -6.737 1.00 5.02 H new ATOM 0 HD12 LEU A 5 4.144 0.178 -6.100 1.00 5.02 H new ATOM 0 HD13 LEU A 5 5.266 -0.963 -5.320 1.00 5.02 H new ATOM 0 HD21 LEU A 5 6.422 -2.078 -7.949 1.00 71.21 H new ATOM 0 HD22 LEU A 5 5.919 -3.098 -6.580 1.00 71.21 H new ATOM 0 HD23 LEU A 5 5.231 -3.377 -8.197 1.00 71.21 H new ATOM 77 N PRO A 6 1.923 -4.082 -8.911 1.00 41.44 N ATOM 78 CA PRO A 6 1.556 -5.389 -9.464 1.00 53.41 C ATOM 79 C PRO A 6 2.169 -6.543 -8.679 1.00 34.13 C ATOM 80 O PRO A 6 3.018 -7.272 -9.189 1.00 73.43 O ATOM 81 CB PRO A 6 2.125 -5.346 -10.884 1.00 61.13 C ATOM 82 CG PRO A 6 3.248 -4.370 -10.813 1.00 25.31 C ATOM 83 CD PRO A 6 2.839 -3.342 -9.795 1.00 44.54 C ATOM 0 HA PRO A 6 0.480 -5.560 -9.427 1.00 53.41 H new ATOM 0 HB2 PRO A 6 2.474 -6.329 -11.200 1.00 61.13 H new ATOM 0 HB3 PRO A 6 1.370 -5.029 -11.604 1.00 61.13 H new ATOM 0 HG2 PRO A 6 4.175 -4.862 -10.520 1.00 25.31 H new ATOM 0 HG3 PRO A 6 3.426 -3.908 -11.784 1.00 25.31 H new ATOM 0 HD2 PRO A 6 3.698 -2.954 -9.249 1.00 44.54 H new ATOM 0 HD3 PRO A 6 2.346 -2.489 -10.261 1.00 44.54 H new ATOM 91 N GLY A 7 1.732 -6.704 -7.433 1.00 53.31 N ATOM 92 CA GLY A 7 2.248 -7.772 -6.598 1.00 4.13 C ATOM 93 C GLY A 7 1.146 -8.601 -5.969 1.00 1.11 C ATOM 94 O GLY A 7 0.106 -8.833 -6.586 1.00 62.00 O ATOM 0 H GLY A 7 1.030 -6.113 -6.988 1.00 53.31 H new ATOM 0 HA2 GLY A 7 2.889 -8.420 -7.197 1.00 4.13 H new ATOM 0 HA3 GLY A 7 2.871 -7.345 -5.812 1.00 4.13 H new ATOM 98 N ILE A 8 1.374 -9.049 -4.739 1.00 73.40 N ATOM 99 CA ILE A 8 0.392 -9.858 -4.027 1.00 55.23 C ATOM 100 C ILE A 8 -0.345 -9.031 -2.979 1.00 53.12 C ATOM 101 O ILE A 8 -0.123 -7.826 -2.856 1.00 52.01 O ATOM 102 CB ILE A 8 1.050 -11.068 -3.340 1.00 24.22 C ATOM 103 CG1 ILE A 8 2.126 -10.601 -2.357 1.00 12.02 C ATOM 104 CG2 ILE A 8 1.646 -12.007 -4.378 1.00 21.51 C ATOM 105 CD1 ILE A 8 2.816 -11.735 -1.632 1.00 62.34 C ATOM 0 H ILE A 8 2.230 -8.866 -4.215 1.00 73.40 H new ATOM 0 HA ILE A 8 -0.320 -10.216 -4.771 1.00 55.23 H new ATOM 0 HB ILE A 8 0.286 -11.611 -2.783 1.00 24.22 H new ATOM 0 HG12 ILE A 8 2.872 -10.019 -2.898 1.00 12.02 H new ATOM 0 HG13 ILE A 8 1.672 -9.935 -1.624 1.00 12.02 H new ATOM 0 HG21 ILE A 8 2.108 -12.858 -3.877 1.00 21.51 H new ATOM 0 HG22 ILE A 8 0.858 -12.361 -5.043 1.00 21.51 H new ATOM 0 HG23 ILE A 8 2.400 -11.476 -4.959 1.00 21.51 H new ATOM 0 HD11 ILE A 8 3.566 -11.330 -0.952 1.00 62.34 H new ATOM 0 HD12 ILE A 8 2.081 -12.304 -1.063 1.00 62.34 H new ATOM 0 HD13 ILE A 8 3.300 -12.390 -2.357 1.00 62.34 H new ATOM 117 N ILE A 9 -1.221 -9.686 -2.225 1.00 73.42 N ATOM 118 CA ILE A 9 -1.989 -9.012 -1.185 1.00 64.33 C ATOM 119 C ILE A 9 -1.735 -9.642 0.180 1.00 0.44 C ATOM 120 O ILE A 9 -2.541 -9.501 1.100 1.00 11.22 O ATOM 121 CB ILE A 9 -3.499 -9.053 -1.484 1.00 42.22 C ATOM 122 CG1 ILE A 9 -3.875 -10.381 -2.143 1.00 61.44 C ATOM 123 CG2 ILE A 9 -3.894 -7.883 -2.373 1.00 73.44 C ATOM 124 CD1 ILE A 9 -3.550 -11.591 -1.295 1.00 4.53 C ATOM 0 H ILE A 9 -1.417 -10.683 -2.315 1.00 73.42 H new ATOM 0 HA ILE A 9 -1.658 -7.973 -1.171 1.00 64.33 H new ATOM 0 HB ILE A 9 -4.043 -8.970 -0.543 1.00 42.22 H new ATOM 0 HG12 ILE A 9 -4.942 -10.378 -2.363 1.00 61.44 H new ATOM 0 HG13 ILE A 9 -3.353 -10.465 -3.096 1.00 61.44 H new ATOM 0 HG21 ILE A 9 -4.964 -7.925 -2.576 1.00 73.44 H new ATOM 0 HG22 ILE A 9 -3.657 -6.946 -1.868 1.00 73.44 H new ATOM 0 HG23 ILE A 9 -3.344 -7.938 -3.313 1.00 73.44 H new ATOM 0 HD11 ILE A 9 -3.844 -12.497 -1.826 1.00 4.53 H new ATOM 0 HD12 ILE A 9 -2.479 -11.619 -1.096 1.00 4.53 H new ATOM 0 HD13 ILE A 9 -4.093 -11.531 -0.352 1.00 4.53 H new ATOM 136 N PHE A 10 -0.608 -10.335 0.306 1.00 34.31 N ATOM 137 CA PHE A 10 -0.247 -10.986 1.560 1.00 32.01 C ATOM 138 C PHE A 10 -0.245 -9.985 2.711 1.00 4.34 C ATOM 139 O PHE A 10 -0.844 -10.225 3.760 1.00 2.53 O ATOM 140 CB PHE A 10 1.128 -11.645 1.439 1.00 23.24 C ATOM 141 CG PHE A 10 1.064 -13.119 1.155 1.00 41.44 C ATOM 142 CD1 PHE A 10 0.197 -13.615 0.195 1.00 41.14 C ATOM 143 CD2 PHE A 10 1.870 -14.007 1.847 1.00 24.24 C ATOM 144 CE1 PHE A 10 0.136 -14.970 -0.070 1.00 73.13 C ATOM 145 CE2 PHE A 10 1.814 -15.363 1.587 1.00 72.35 C ATOM 146 CZ PHE A 10 0.945 -15.845 0.628 1.00 75.55 C ATOM 0 H PHE A 10 0.071 -10.460 -0.445 1.00 34.31 H new ATOM 0 HA PHE A 10 -0.992 -11.753 1.771 1.00 32.01 H new ATOM 0 HB2 PHE A 10 1.689 -11.154 0.644 1.00 23.24 H new ATOM 0 HB3 PHE A 10 1.681 -11.485 2.364 1.00 23.24 H new ATOM 0 HD1 PHE A 10 -0.439 -12.935 -0.353 1.00 41.14 H new ATOM 0 HD2 PHE A 10 2.550 -13.635 2.599 1.00 24.24 H new ATOM 0 HE1 PHE A 10 -0.543 -15.344 -0.822 1.00 73.13 H new ATOM 0 HE2 PHE A 10 2.449 -16.045 2.133 1.00 72.35 H new ATOM 0 HZ PHE A 10 0.898 -16.905 0.424 1.00 75.55 H new ATOM 156 N THR A 11 0.435 -8.860 2.508 1.00 21.24 N ATOM 157 CA THR A 11 0.518 -7.823 3.529 1.00 42.35 C ATOM 158 C THR A 11 -0.870 -7.352 3.949 1.00 65.32 C ATOM 159 O THR A 11 -1.123 -7.113 5.129 1.00 1.35 O ATOM 160 CB THR A 11 1.330 -6.611 3.033 1.00 62.22 C ATOM 161 OG1 THR A 11 1.308 -5.571 4.017 1.00 63.04 O ATOM 162 CG2 THR A 11 0.771 -6.086 1.719 1.00 13.34 C ATOM 0 H THR A 11 0.936 -8.644 1.646 1.00 21.24 H new ATOM 0 HA THR A 11 1.024 -8.264 4.388 1.00 42.35 H new ATOM 0 HB THR A 11 2.358 -6.933 2.869 1.00 62.22 H new ATOM 0 HG1 THR A 11 1.827 -4.805 3.695 1.00 63.04 H new ATOM 0 HG21 THR A 11 1.360 -5.231 1.389 1.00 13.34 H new ATOM 0 HG22 THR A 11 0.817 -6.871 0.964 1.00 13.34 H new ATOM 0 HG23 THR A 11 -0.265 -5.779 1.861 1.00 13.34 H new ATOM 170 N ARG A 12 -1.765 -7.223 2.976 1.00 53.24 N ATOM 171 CA ARG A 12 -3.128 -6.780 3.245 1.00 20.43 C ATOM 172 C ARG A 12 -3.808 -7.699 4.256 1.00 22.32 C ATOM 173 O ARG A 12 -4.469 -7.236 5.185 1.00 53.51 O ATOM 174 CB ARG A 12 -3.940 -6.741 1.949 1.00 0.44 C ATOM 175 CG ARG A 12 -3.302 -5.898 0.857 1.00 54.01 C ATOM 176 CD ARG A 12 -3.206 -4.436 1.266 1.00 64.54 C ATOM 177 NE ARG A 12 -4.521 -3.842 1.489 1.00 61.32 N ATOM 178 CZ ARG A 12 -4.703 -2.584 1.873 1.00 12.11 C ATOM 179 NH1 ARG A 12 -3.660 -1.791 2.075 1.00 22.23 N ATOM 180 NH2 ARG A 12 -5.931 -2.116 2.055 1.00 14.24 N ATOM 0 H ARG A 12 -1.571 -7.419 1.994 1.00 53.24 H new ATOM 0 HA ARG A 12 -3.081 -5.776 3.666 1.00 20.43 H new ATOM 0 HB2 ARG A 12 -4.071 -7.759 1.581 1.00 0.44 H new ATOM 0 HB3 ARG A 12 -4.934 -6.350 2.165 1.00 0.44 H new ATOM 0 HG2 ARG A 12 -2.306 -6.281 0.635 1.00 54.01 H new ATOM 0 HG3 ARG A 12 -3.887 -5.983 -0.059 1.00 54.01 H new ATOM 0 HD2 ARG A 12 -2.612 -4.353 2.176 1.00 64.54 H new ATOM 0 HD3 ARG A 12 -2.682 -3.876 0.491 1.00 64.54 H new ATOM 0 HE ARG A 12 -5.345 -4.425 1.342 1.00 61.32 H new ATOM 0 HH11 ARG A 12 -2.714 -2.147 1.935 1.00 22.23 H new ATOM 0 HH12 ARG A 12 -3.803 -0.825 2.370 1.00 22.23 H new ATOM 0 HH21 ARG A 12 -6.736 -2.723 1.900 1.00 14.24 H new ATOM 0 HH22 ARG A 12 -6.070 -1.150 2.350 1.00 14.24 H new ATOM 194 N SER A 13 -3.640 -9.004 4.068 1.00 74.40 N ATOM 195 CA SER A 13 -4.241 -9.989 4.960 1.00 12.34 C ATOM 196 C SER A 13 -3.804 -9.752 6.403 1.00 75.10 C ATOM 197 O SER A 13 -4.605 -9.864 7.331 1.00 54.33 O ATOM 198 CB SER A 13 -3.858 -11.404 4.525 1.00 23.31 C ATOM 199 OG SER A 13 -4.205 -12.355 5.517 1.00 3.44 O ATOM 0 H SER A 13 -3.093 -9.404 3.306 1.00 74.40 H new ATOM 0 HA SER A 13 -5.324 -9.881 4.904 1.00 12.34 H new ATOM 0 HB2 SER A 13 -4.362 -11.649 3.590 1.00 23.31 H new ATOM 0 HB3 SER A 13 -2.786 -11.451 4.331 1.00 23.31 H new ATOM 0 HG SER A 13 -3.951 -13.252 5.214 1.00 3.44 H new ATOM 205 N GLN A 14 -2.529 -9.425 6.582 1.00 22.13 N ATOM 206 CA GLN A 14 -1.985 -9.173 7.911 1.00 22.45 C ATOM 207 C GLN A 14 -2.732 -8.036 8.599 1.00 14.13 C ATOM 208 O GLN A 14 -3.089 -8.133 9.774 1.00 70.44 O ATOM 209 CB GLN A 14 -0.495 -8.839 7.821 1.00 61.11 C ATOM 210 CG GLN A 14 0.253 -9.036 9.129 1.00 5.24 C ATOM 211 CD GLN A 14 0.038 -7.894 10.103 1.00 54.44 C ATOM 212 OE1 GLN A 14 -0.004 -6.727 9.710 1.00 64.44 O ATOM 213 NE2 GLN A 14 -0.102 -8.223 11.381 1.00 22.43 N ATOM 0 H GLN A 14 -1.853 -9.328 5.824 1.00 22.13 H new ATOM 0 HA GLN A 14 -2.112 -10.078 8.505 1.00 22.45 H new ATOM 0 HB2 GLN A 14 -0.037 -9.462 7.053 1.00 61.11 H new ATOM 0 HB3 GLN A 14 -0.382 -7.803 7.500 1.00 61.11 H new ATOM 0 HG2 GLN A 14 -0.071 -9.968 9.591 1.00 5.24 H new ATOM 0 HG3 GLN A 14 1.318 -9.136 8.922 1.00 5.24 H new ATOM 0 HE21 GLN A 14 -0.061 -9.202 11.663 1.00 22.43 H new ATOM 0 HE22 GLN A 14 -0.251 -7.497 12.081 1.00 22.43 H new ATOM 222 N LYS A 15 -2.967 -6.957 7.860 1.00 4.45 N ATOM 223 CA LYS A 15 -3.673 -5.800 8.398 1.00 43.43 C ATOM 224 C LYS A 15 -5.061 -6.191 8.894 1.00 23.52 C ATOM 225 O LYS A 15 -5.486 -5.771 9.969 1.00 11.15 O ATOM 226 CB LYS A 15 -3.790 -4.708 7.332 1.00 51.22 C ATOM 227 CG LYS A 15 -2.590 -3.778 7.279 1.00 53.12 C ATOM 228 CD LYS A 15 -1.413 -4.427 6.570 1.00 0.43 C ATOM 229 CE LYS A 15 -0.240 -3.467 6.445 1.00 1.53 C ATOM 230 NZ LYS A 15 0.415 -3.218 7.759 1.00 5.41 N ATOM 0 H LYS A 15 -2.679 -6.860 6.886 1.00 4.45 H new ATOM 0 HA LYS A 15 -3.100 -5.416 9.242 1.00 43.43 H new ATOM 0 HB2 LYS A 15 -3.919 -5.177 6.356 1.00 51.22 H new ATOM 0 HB3 LYS A 15 -4.687 -4.119 7.524 1.00 51.22 H new ATOM 0 HG2 LYS A 15 -2.864 -2.858 6.763 1.00 53.12 H new ATOM 0 HG3 LYS A 15 -2.298 -3.501 8.292 1.00 53.12 H new ATOM 0 HD2 LYS A 15 -1.101 -5.315 7.119 1.00 0.43 H new ATOM 0 HD3 LYS A 15 -1.721 -4.758 5.578 1.00 0.43 H new ATOM 0 HE2 LYS A 15 0.491 -3.875 5.747 1.00 1.53 H new ATOM 0 HE3 LYS A 15 -0.587 -2.522 6.027 1.00 1.53 H new ATOM 0 HZ1 LYS A 15 1.240 -2.599 7.624 1.00 5.41 H new ATOM 0 HZ2 LYS A 15 -0.261 -2.758 8.402 1.00 5.41 H new ATOM 0 HZ3 LYS A 15 0.724 -4.122 8.170 1.00 5.41 H new ATOM 244 N GLU A 16 -5.760 -7.000 8.104 1.00 15.03 N ATOM 245 CA GLU A 16 -7.100 -7.448 8.466 1.00 71.34 C ATOM 246 C GLU A 16 -7.041 -8.529 9.541 1.00 4.04 C ATOM 247 O GLU A 16 -6.752 -9.690 9.255 1.00 24.01 O ATOM 248 CB GLU A 16 -7.834 -7.980 7.233 1.00 63.52 C ATOM 249 CG GLU A 16 -8.504 -6.895 6.407 1.00 1.15 C ATOM 250 CD GLU A 16 -9.513 -7.451 5.422 1.00 14.30 C ATOM 251 OE1 GLU A 16 -10.685 -7.633 5.814 1.00 72.43 O ATOM 252 OE2 GLU A 16 -9.132 -7.703 4.260 1.00 33.11 O ATOM 0 H GLU A 16 -5.422 -7.358 7.211 1.00 15.03 H new ATOM 0 HA GLU A 16 -7.646 -6.593 8.865 1.00 71.34 H new ATOM 0 HB2 GLU A 16 -7.126 -8.519 6.603 1.00 63.52 H new ATOM 0 HB3 GLU A 16 -8.588 -8.700 7.552 1.00 63.52 H new ATOM 0 HG2 GLU A 16 -9.003 -6.192 7.074 1.00 1.15 H new ATOM 0 HG3 GLU A 16 -7.743 -6.335 5.864 1.00 1.15 H new ATOM 259 N GLY A 17 -7.316 -8.137 10.782 1.00 61.02 N ATOM 260 CA GLY A 17 -7.288 -9.083 11.882 1.00 3.22 C ATOM 261 C GLY A 17 -6.037 -8.951 12.728 1.00 64.11 C ATOM 262 O GLY A 17 -5.491 -7.857 12.877 1.00 14.32 O ATOM 0 H GLY A 17 -7.558 -7.181 11.045 1.00 61.02 H new ATOM 0 HA2 GLY A 17 -8.166 -8.931 12.510 1.00 3.22 H new ATOM 0 HA3 GLY A 17 -7.351 -10.097 11.487 1.00 3.22 H new ATOM 266 N LEU A 18 -5.581 -10.068 13.284 1.00 4.24 N ATOM 267 CA LEU A 18 -4.386 -10.073 14.122 1.00 51.32 C ATOM 268 C LEU A 18 -3.186 -9.519 13.361 1.00 4.33 C ATOM 269 O LEU A 18 -2.396 -8.747 13.905 1.00 63.11 O ATOM 270 CB LEU A 18 -4.086 -11.492 14.608 1.00 42.23 C ATOM 271 CG LEU A 18 -3.364 -12.403 13.614 1.00 12.21 C ATOM 272 CD1 LEU A 18 -2.972 -13.713 14.279 1.00 60.21 C ATOM 273 CD2 LEU A 18 -4.238 -12.662 12.396 1.00 54.43 C ATOM 0 H LEU A 18 -6.020 -10.982 13.170 1.00 4.24 H new ATOM 0 HA LEU A 18 -4.573 -9.433 14.984 1.00 51.32 H new ATOM 0 HB2 LEU A 18 -3.482 -11.425 15.513 1.00 42.23 H new ATOM 0 HB3 LEU A 18 -5.027 -11.966 14.887 1.00 42.23 H new ATOM 0 HG LEU A 18 -2.455 -11.900 13.284 1.00 12.21 H new ATOM 0 HD11 LEU A 18 -2.459 -14.349 13.557 1.00 60.21 H new ATOM 0 HD12 LEU A 18 -2.308 -13.510 15.119 1.00 60.21 H new ATOM 0 HD13 LEU A 18 -3.867 -14.221 14.638 1.00 60.21 H new ATOM 0 HD21 LEU A 18 -3.708 -13.312 11.700 1.00 54.43 H new ATOM 0 HD22 LEU A 18 -5.164 -13.144 12.709 1.00 54.43 H new ATOM 0 HD23 LEU A 18 -4.468 -11.716 11.906 1.00 54.43 H new TER 285 LEU A 18