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+ -161:sc= -0.136 (180deg=-0.739) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0801) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.144 -0.274 -0.415 1.00 44.40 N ATOM 2 CA VAL A 1 0.749 -0.081 -1.552 1.00 0.54 C ATOM 3 C VAL A 1 0.867 -1.355 -2.381 1.00 14.54 C ATOM 4 O VAL A 1 0.803 -1.316 -3.610 1.00 32.44 O ATOM 5 CB VAL A 1 2.154 0.353 -1.094 1.00 65.31 C ATOM 6 CG1 VAL A 1 3.034 0.666 -2.295 1.00 10.42 C ATOM 7 CG2 VAL A 1 2.065 1.551 -0.161 1.00 31.20 C ATOM 0 H1 VAL A 1 -0.462 0.651 -0.062 1.00 44.40 H new ATOM 0 H2 VAL A 1 -0.969 -0.833 -0.713 1.00 44.40 H new ATOM 0 H3 VAL A 1 0.361 -0.778 0.341 1.00 44.40 H new ATOM 0 HA VAL A 1 0.315 0.709 -2.165 1.00 0.54 H new ATOM 0 HB VAL A 1 2.609 -0.472 -0.545 1.00 65.31 H new ATOM 0 HG11 VAL A 1 4.023 0.971 -1.952 1.00 10.42 H new ATOM 0 HG12 VAL A 1 3.125 -0.222 -2.921 1.00 10.42 H new ATOM 0 HG13 VAL A 1 2.586 1.474 -2.874 1.00 10.42 H new ATOM 0 HG21 VAL A 1 3.067 1.843 0.152 1.00 31.20 H new ATOM 0 HG22 VAL A 1 1.590 2.383 -0.681 1.00 31.20 H new ATOM 0 HG23 VAL A 1 1.474 1.286 0.716 1.00 31.20 H new ATOM 17 N PHE A 2 1.038 -2.483 -1.700 1.00 42.01 N ATOM 18 CA PHE A 2 1.165 -3.770 -2.374 1.00 22.14 C ATOM 19 C PHE A 2 -0.075 -4.071 -3.210 1.00 40.02 C ATOM 20 O PHE A 2 0.026 -4.540 -4.343 1.00 44.24 O ATOM 21 CB PHE A 2 1.387 -4.886 -1.350 1.00 53.40 C ATOM 22 CG PHE A 2 2.826 -5.062 -0.957 1.00 53.51 C ATOM 23 CD1 PHE A 2 3.584 -3.976 -0.550 1.00 43.24 C ATOM 24 CD2 PHE A 2 3.420 -6.313 -0.995 1.00 11.31 C ATOM 25 CE1 PHE A 2 4.909 -4.134 -0.188 1.00 34.23 C ATOM 26 CE2 PHE A 2 4.744 -6.477 -0.633 1.00 35.30 C ATOM 27 CZ PHE A 2 5.489 -5.387 -0.230 1.00 42.41 C ATOM 0 H PHE A 2 1.092 -2.532 -0.683 1.00 42.01 H new ATOM 0 HA PHE A 2 2.027 -3.720 -3.040 1.00 22.14 H new ATOM 0 HB2 PHE A 2 0.799 -4.672 -0.458 1.00 53.40 H new ATOM 0 HB3 PHE A 2 1.013 -5.824 -1.760 1.00 53.40 H new ATOM 0 HD1 PHE A 2 3.135 -2.995 -0.515 1.00 43.24 H new ATOM 0 HD2 PHE A 2 2.842 -7.169 -1.311 1.00 11.31 H new ATOM 0 HE1 PHE A 2 5.489 -3.279 0.127 1.00 34.23 H new ATOM 0 HE2 PHE A 2 5.195 -7.458 -0.665 1.00 35.30 H new ATOM 0 HZ PHE A 2 6.524 -5.514 0.052 1.00 42.41 H new ATOM 37 N ALA A 3 -1.245 -3.798 -2.642 1.00 30.20 N ATOM 38 CA ALA A 3 -2.505 -4.038 -3.335 1.00 1.23 C ATOM 39 C ALA A 3 -2.585 -3.229 -4.625 1.00 3.33 C ATOM 40 O ALA A 3 -3.005 -3.738 -5.663 1.00 64.55 O ATOM 41 CB ALA A 3 -3.679 -3.703 -2.426 1.00 63.31 C ATOM 0 H ALA A 3 -1.347 -3.411 -1.704 1.00 30.20 H new ATOM 0 HA ALA A 3 -2.552 -5.095 -3.597 1.00 1.23 H new ATOM 0 HB1 ALA A 3 -4.614 -3.887 -2.956 1.00 63.31 H new ATOM 0 HB2 ALA A 3 -3.639 -4.328 -1.534 1.00 63.31 H new ATOM 0 HB3 ALA A 3 -3.627 -2.654 -2.136 1.00 63.31 H new ATOM 47 N SER A 4 -2.180 -1.965 -4.551 1.00 44.22 N ATOM 48 CA SER A 4 -2.210 -1.084 -5.713 1.00 3.34 C ATOM 49 C SER A 4 -1.258 -1.581 -6.796 1.00 41.34 C ATOM 50 O SER A 4 -1.596 -1.587 -7.981 1.00 1.11 O ATOM 51 CB SER A 4 -1.837 0.343 -5.306 1.00 53.52 C ATOM 52 OG SER A 4 -2.690 0.820 -4.280 1.00 3.35 O ATOM 0 H SER A 4 -1.827 -1.528 -3.699 1.00 44.22 H new ATOM 0 HA SER A 4 -3.223 -1.087 -6.115 1.00 3.34 H new ATOM 0 HB2 SER A 4 -0.802 0.368 -4.964 1.00 53.52 H new ATOM 0 HB3 SER A 4 -1.902 1.001 -6.173 1.00 53.52 H new ATOM 0 HG SER A 4 -2.430 1.733 -4.037 1.00 3.35 H new ATOM 58 N LEU A 5 -0.066 -1.997 -6.383 1.00 12.24 N ATOM 59 CA LEU A 5 0.937 -2.496 -7.317 1.00 33.40 C ATOM 60 C LEU A 5 0.569 -3.889 -7.817 1.00 75.54 C ATOM 61 O LEU A 5 -0.229 -4.603 -7.210 1.00 34.43 O ATOM 62 CB LEU A 5 2.313 -2.529 -6.650 1.00 13.13 C ATOM 63 CG LEU A 5 3.175 -1.279 -6.828 1.00 12.30 C ATOM 64 CD1 LEU A 5 2.419 -0.040 -6.374 1.00 53.32 C ATOM 65 CD2 LEU A 5 4.482 -1.418 -6.061 1.00 70.55 C ATOM 0 H LEU A 5 0.230 -1.999 -5.407 1.00 12.24 H new ATOM 0 HA LEU A 5 0.970 -1.820 -8.171 1.00 33.40 H new ATOM 0 HB2 LEU A 5 2.173 -2.701 -5.583 1.00 13.13 H new ATOM 0 HB3 LEU A 5 2.864 -3.385 -7.041 1.00 13.13 H new ATOM 0 HG LEU A 5 3.408 -1.170 -7.887 1.00 12.30 H new ATOM 0 HD11 LEU A 5 3.048 0.840 -6.508 1.00 53.32 H new ATOM 0 HD12 LEU A 5 1.511 0.070 -6.967 1.00 53.32 H new ATOM 0 HD13 LEU A 5 2.155 -0.140 -5.321 1.00 53.32 H new ATOM 0 HD21 LEU A 5 5.083 -0.519 -6.199 1.00 70.55 H new ATOM 0 HD22 LEU A 5 4.269 -1.552 -5.000 1.00 70.55 H new ATOM 0 HD23 LEU A 5 5.032 -2.282 -6.433 1.00 70.55 H new ATOM 77 N PRO A 6 1.164 -4.288 -8.951 1.00 45.11 N ATOM 78 CA PRO A 6 0.917 -5.600 -9.557 1.00 12.41 C ATOM 79 C PRO A 6 1.505 -6.739 -8.732 1.00 34.41 C ATOM 80 O PRO A 6 1.149 -7.902 -8.919 1.00 72.04 O ATOM 81 CB PRO A 6 1.621 -5.503 -10.913 1.00 14.33 C ATOM 82 CG PRO A 6 2.683 -4.477 -10.716 1.00 20.13 C ATOM 83 CD PRO A 6 2.126 -3.489 -9.729 1.00 4.34 C ATOM 0 HA PRO A 6 -0.148 -5.822 -9.629 1.00 12.41 H new ATOM 0 HB2 PRO A 6 2.047 -6.462 -11.207 1.00 14.33 H new ATOM 0 HB3 PRO A 6 0.926 -5.208 -11.699 1.00 14.33 H new ATOM 0 HG2 PRO A 6 3.599 -4.931 -10.339 1.00 20.13 H new ATOM 0 HG3 PRO A 6 2.934 -3.989 -11.658 1.00 20.13 H new ATOM 0 HD2 PRO A 6 2.907 -3.071 -9.094 1.00 4.34 H new ATOM 0 HD3 PRO A 6 1.640 -2.651 -10.230 1.00 4.34 H new ATOM 91 N GLY A 7 2.407 -6.398 -7.817 1.00 12.32 N ATOM 92 CA GLY A 7 3.029 -7.404 -6.977 1.00 31.25 C ATOM 93 C GLY A 7 2.016 -8.196 -6.174 1.00 70.51 C ATOM 94 O GLY A 7 0.809 -8.025 -6.344 1.00 55.31 O ATOM 0 H GLY A 7 2.718 -5.442 -7.643 1.00 12.32 H new ATOM 0 HA2 GLY A 7 3.607 -8.086 -7.600 1.00 31.25 H new ATOM 0 HA3 GLY A 7 3.730 -6.921 -6.296 1.00 31.25 H new ATOM 98 N ILE A 8 2.507 -9.067 -5.299 1.00 63.41 N ATOM 99 CA ILE A 8 1.636 -9.889 -4.469 1.00 31.25 C ATOM 100 C ILE A 8 0.912 -9.043 -3.427 1.00 32.43 C ATOM 101 O ILE A 8 1.132 -7.836 -3.331 1.00 53.54 O ATOM 102 CB ILE A 8 2.425 -11.001 -3.752 1.00 44.23 C ATOM 103 CG1 ILE A 8 3.095 -10.450 -2.492 1.00 12.14 C ATOM 104 CG2 ILE A 8 3.462 -11.602 -4.689 1.00 61.25 C ATOM 105 CD1 ILE A 8 3.959 -9.235 -2.748 1.00 55.20 C ATOM 0 H ILE A 8 3.504 -9.221 -5.147 1.00 63.41 H new ATOM 0 HA ILE A 8 0.905 -10.346 -5.136 1.00 31.25 H new ATOM 0 HB ILE A 8 1.730 -11.787 -3.457 1.00 44.23 H new ATOM 0 HG12 ILE A 8 2.325 -10.192 -1.765 1.00 12.14 H new ATOM 0 HG13 ILE A 8 3.707 -11.233 -2.044 1.00 12.14 H new ATOM 0 HG21 ILE A 8 4.012 -12.386 -4.168 1.00 61.25 H new ATOM 0 HG22 ILE A 8 2.963 -12.026 -5.560 1.00 61.25 H new ATOM 0 HG23 ILE A 8 4.156 -10.825 -5.010 1.00 61.25 H new ATOM 0 HD11 ILE A 8 4.402 -8.899 -1.810 1.00 55.20 H new ATOM 0 HD12 ILE A 8 4.751 -9.493 -3.451 1.00 55.20 H new ATOM 0 HD13 ILE A 8 3.348 -8.436 -3.167 1.00 55.20 H new ATOM 117 N ILE A 9 0.049 -9.686 -2.647 1.00 2.03 N ATOM 118 CA ILE A 9 -0.705 -8.993 -1.609 1.00 70.25 C ATOM 119 C ILE A 9 -0.850 -9.860 -0.363 1.00 45.21 C ATOM 120 O ILE A 9 -1.770 -9.673 0.433 1.00 73.24 O ATOM 121 CB ILE A 9 -2.106 -8.590 -2.106 1.00 71.42 C ATOM 122 CG1 ILE A 9 -2.898 -9.830 -2.526 1.00 72.22 C ATOM 123 CG2 ILE A 9 -1.996 -7.609 -3.263 1.00 41.41 C ATOM 124 CD1 ILE A 9 -3.863 -10.318 -1.468 1.00 41.01 C ATOM 0 H ILE A 9 -0.145 -10.685 -2.714 1.00 2.03 H new ATOM 0 HA ILE A 9 -0.144 -8.093 -1.359 1.00 70.25 H new ATOM 0 HB ILE A 9 -2.638 -8.101 -1.290 1.00 71.42 H new ATOM 0 HG12 ILE A 9 -3.453 -9.605 -3.437 1.00 72.22 H new ATOM 0 HG13 ILE A 9 -2.200 -10.632 -2.768 1.00 72.22 H new ATOM 0 HG21 ILE A 9 -2.994 -7.334 -3.603 1.00 41.41 H new ATOM 0 HG22 ILE A 9 -1.466 -6.715 -2.933 1.00 41.41 H new ATOM 0 HG23 ILE A 9 -1.449 -8.074 -4.083 1.00 41.41 H new ATOM 0 HD11 ILE A 9 -4.390 -11.199 -1.834 1.00 41.01 H new ATOM 0 HD12 ILE A 9 -3.312 -10.575 -0.563 1.00 41.01 H new ATOM 0 HD13 ILE A 9 -4.584 -9.532 -1.243 1.00 41.01 H new ATOM 136 N PHE A 10 0.068 -10.807 -0.198 1.00 74.35 N ATOM 137 CA PHE A 10 0.043 -11.703 0.952 1.00 23.01 C ATOM 138 C PHE A 10 0.037 -10.912 2.257 1.00 74.10 C ATOM 139 O PHE A 10 -0.763 -11.179 3.155 1.00 52.23 O ATOM 140 CB PHE A 10 1.250 -12.643 0.919 1.00 70.33 C ATOM 141 CG PHE A 10 1.176 -13.750 1.931 1.00 34.22 C ATOM 142 CD1 PHE A 10 1.439 -13.502 3.269 1.00 64.33 C ATOM 143 CD2 PHE A 10 0.841 -15.038 1.546 1.00 63.33 C ATOM 144 CE1 PHE A 10 1.372 -14.519 4.202 1.00 24.31 C ATOM 145 CE2 PHE A 10 0.772 -16.059 2.475 1.00 63.42 C ATOM 146 CZ PHE A 10 1.037 -15.799 3.805 1.00 22.10 C ATOM 0 H PHE A 10 0.838 -10.973 -0.846 1.00 74.35 H new ATOM 0 HA PHE A 10 -0.871 -12.294 0.901 1.00 23.01 H new ATOM 0 HB2 PHE A 10 1.335 -13.077 -0.077 1.00 70.33 H new ATOM 0 HB3 PHE A 10 2.157 -12.063 1.092 1.00 70.33 H new ATOM 0 HD1 PHE A 10 1.699 -12.503 3.586 1.00 64.33 H new ATOM 0 HD2 PHE A 10 0.631 -15.247 0.507 1.00 63.33 H new ATOM 0 HE1 PHE A 10 1.581 -14.313 5.241 1.00 24.31 H new ATOM 0 HE2 PHE A 10 0.511 -17.059 2.161 1.00 63.42 H new ATOM 0 HZ PHE A 10 0.982 -16.595 4.533 1.00 22.10 H new ATOM 156 N THR A 11 0.935 -9.937 2.356 1.00 52.13 N ATOM 157 CA THR A 11 1.035 -9.108 3.550 1.00 13.21 C ATOM 158 C THR A 11 -0.299 -8.444 3.872 1.00 53.24 C ATOM 159 O THR A 11 -0.691 -8.347 5.035 1.00 45.51 O ATOM 160 CB THR A 11 2.112 -8.019 3.389 1.00 11.54 C ATOM 161 OG1 THR A 11 2.114 -7.159 4.535 1.00 64.31 O ATOM 162 CG2 THR A 11 1.867 -7.196 2.133 1.00 30.51 C ATOM 0 H THR A 11 1.604 -9.702 1.623 1.00 52.13 H new ATOM 0 HA THR A 11 1.316 -9.768 4.370 1.00 13.21 H new ATOM 0 HB THR A 11 3.082 -8.509 3.300 1.00 11.54 H new ATOM 0 HG1 THR A 11 2.802 -6.470 4.426 1.00 64.31 H new ATOM 0 HG21 THR A 11 2.640 -6.433 2.041 1.00 30.51 H new ATOM 0 HG22 THR A 11 1.894 -7.848 1.260 1.00 30.51 H new ATOM 0 HG23 THR A 11 0.890 -6.716 2.197 1.00 30.51 H new ATOM 170 N ARG A 12 -0.994 -7.989 2.834 1.00 61.01 N ATOM 171 CA ARG A 12 -2.285 -7.334 3.007 1.00 44.52 C ATOM 172 C ARG A 12 -3.280 -8.265 3.692 1.00 0.03 C ATOM 173 O ARG A 12 -3.930 -7.886 4.667 1.00 72.35 O ATOM 174 CB ARG A 12 -2.838 -6.885 1.653 1.00 73.31 C ATOM 175 CG ARG A 12 -1.911 -5.950 0.895 1.00 65.01 C ATOM 176 CD ARG A 12 -2.063 -4.512 1.365 1.00 31.14 C ATOM 177 NE ARG A 12 -1.134 -4.188 2.444 1.00 1.25 N ATOM 178 CZ ARG A 12 -1.221 -3.087 3.183 1.00 24.10 C ATOM 179 NH1 ARG A 12 -2.190 -2.210 2.960 1.00 4.03 N ATOM 180 NH2 ARG A 12 -0.337 -2.862 4.147 1.00 31.32 N ATOM 0 H ARG A 12 -0.685 -8.062 1.865 1.00 61.01 H new ATOM 0 HA ARG A 12 -2.138 -6.459 3.640 1.00 44.52 H new ATOM 0 HB2 ARG A 12 -3.033 -7.765 1.040 1.00 73.31 H new ATOM 0 HB3 ARG A 12 -3.795 -6.387 1.808 1.00 73.31 H new ATOM 0 HG2 ARG A 12 -0.878 -6.271 1.031 1.00 65.01 H new ATOM 0 HG3 ARG A 12 -2.125 -6.010 -0.172 1.00 65.01 H new ATOM 0 HD2 ARG A 12 -1.894 -3.837 0.526 1.00 31.14 H new ATOM 0 HD3 ARG A 12 -3.085 -4.348 1.705 1.00 31.14 H new ATOM 0 HE ARG A 12 -0.377 -4.843 2.641 1.00 1.25 H new ATOM 0 HH11 ARG A 12 -2.871 -2.380 2.220 1.00 4.03 H new ATOM 0 HH12 ARG A 12 -2.255 -1.366 3.529 1.00 4.03 H new ATOM 0 HH21 ARG A 12 0.410 -3.534 4.321 1.00 31.32 H new ATOM 0 HH22 ARG A 12 -0.405 -2.017 4.714 1.00 31.32 H new ATOM 194 N SER A 13 -3.394 -9.485 3.176 1.00 4.51 N ATOM 195 CA SER A 13 -4.313 -10.469 3.735 1.00 3.24 C ATOM 196 C SER A 13 -3.958 -10.780 5.186 1.00 21.42 C ATOM 197 O SER A 13 -4.839 -10.930 6.033 1.00 64.24 O ATOM 198 CB SER A 13 -4.285 -11.753 2.905 1.00 74.23 C ATOM 199 OG SER A 13 -4.672 -12.872 3.683 1.00 31.42 O ATOM 0 H SER A 13 -2.861 -9.815 2.371 1.00 4.51 H new ATOM 0 HA SER A 13 -5.318 -10.049 3.707 1.00 3.24 H new ATOM 0 HB2 SER A 13 -4.954 -11.652 2.050 1.00 74.23 H new ATOM 0 HB3 SER A 13 -3.282 -11.911 2.508 1.00 74.23 H new ATOM 0 HG SER A 13 -4.647 -13.680 3.129 1.00 31.42 H new ATOM 205 N GLN A 14 -2.662 -10.876 5.464 1.00 22.33 N ATOM 206 CA GLN A 14 -2.190 -11.171 6.812 1.00 1.22 C ATOM 207 C GLN A 14 -2.633 -10.090 7.792 1.00 15.05 C ATOM 208 O GLN A 14 -3.062 -10.386 8.908 1.00 72.30 O ATOM 209 CB GLN A 14 -0.665 -11.294 6.826 1.00 53.00 C ATOM 210 CG GLN A 14 -0.125 -12.026 8.044 1.00 51.01 C ATOM 211 CD GLN A 14 1.386 -12.146 8.030 1.00 1.41 C ATOM 212 OE1 GLN A 14 2.008 -12.183 6.968 1.00 52.11 O ATOM 213 NE2 GLN A 14 1.986 -12.206 9.213 1.00 22.31 N ATOM 0 H GLN A 14 -1.920 -10.754 4.774 1.00 22.33 H new ATOM 0 HA GLN A 14 -2.627 -12.120 7.123 1.00 1.22 H new ATOM 0 HB2 GLN A 14 -0.343 -11.817 5.926 1.00 53.00 H new ATOM 0 HB3 GLN A 14 -0.228 -10.296 6.789 1.00 53.00 H new ATOM 0 HG2 GLN A 14 -0.436 -11.500 8.947 1.00 51.01 H new ATOM 0 HG3 GLN A 14 -0.564 -13.022 8.089 1.00 51.01 H new ATOM 0 HE21 GLN A 14 1.431 -12.172 10.068 1.00 22.31 H new ATOM 0 HE22 GLN A 14 3.001 -12.286 9.266 1.00 22.31 H new ATOM 222 N LYS A 15 -2.527 -8.835 7.369 1.00 13.14 N ATOM 223 CA LYS A 15 -2.918 -7.708 8.209 1.00 70.43 C ATOM 224 C LYS A 15 -4.404 -7.771 8.546 1.00 32.12 C ATOM 225 O LYS A 15 -4.806 -7.483 9.673 1.00 31.30 O ATOM 226 CB LYS A 15 -2.599 -6.387 7.505 1.00 32.24 C ATOM 227 CG LYS A 15 -2.744 -5.170 8.403 1.00 65.23 C ATOM 228 CD LYS A 15 -2.964 -3.903 7.593 1.00 33.51 C ATOM 229 CE LYS A 15 -2.610 -2.661 8.395 1.00 11.41 C ATOM 230 NZ LYS A 15 -1.137 -2.491 8.534 1.00 31.53 N ATOM 0 H LYS A 15 -2.173 -8.572 6.449 1.00 13.14 H new ATOM 0 HA LYS A 15 -2.350 -7.764 9.138 1.00 70.43 H new ATOM 0 HB2 LYS A 15 -1.579 -6.426 7.122 1.00 32.24 H new ATOM 0 HB3 LYS A 15 -3.259 -6.274 6.645 1.00 32.24 H new ATOM 0 HG2 LYS A 15 -3.582 -5.317 9.085 1.00 65.23 H new ATOM 0 HG3 LYS A 15 -1.850 -5.060 9.016 1.00 65.23 H new ATOM 0 HD2 LYS A 15 -2.357 -3.938 6.688 1.00 33.51 H new ATOM 0 HD3 LYS A 15 -4.006 -3.848 7.276 1.00 33.51 H new ATOM 0 HE2 LYS A 15 -3.033 -1.782 7.908 1.00 11.41 H new ATOM 0 HE3 LYS A 15 -3.063 -2.726 9.384 1.00 11.41 H new ATOM 0 HZ1 LYS A 15 -0.930 -1.535 8.888 1.00 31.53 H new ATOM 0 HZ2 LYS A 15 -0.768 -3.196 9.204 1.00 31.53 H new ATOM 0 HZ3 LYS A 15 -0.683 -2.623 7.608 1.00 31.53 H new ATOM 244 N GLU A 16 -5.214 -8.150 7.563 1.00 74.41 N ATOM 245 CA GLU A 16 -6.656 -8.251 7.758 1.00 70.13 C ATOM 246 C GLU A 16 -6.982 -9.118 8.971 1.00 41.15 C ATOM 247 O GLU A 16 -6.734 -10.323 8.971 1.00 44.22 O ATOM 248 CB GLU A 16 -7.323 -8.831 6.509 1.00 64.25 C ATOM 249 CG GLU A 16 -8.742 -8.335 6.290 1.00 31.41 C ATOM 250 CD GLU A 16 -9.536 -9.231 5.359 1.00 32.13 C ATOM 251 OE1 GLU A 16 -9.439 -9.044 4.129 1.00 53.54 O ATOM 252 OE2 GLU A 16 -10.255 -10.120 5.862 1.00 23.25 O ATOM 0 H GLU A 16 -4.897 -8.392 6.624 1.00 74.41 H new ATOM 0 HA GLU A 16 -7.044 -7.248 7.935 1.00 70.13 H new ATOM 0 HB2 GLU A 16 -6.721 -8.580 5.636 1.00 64.25 H new ATOM 0 HB3 GLU A 16 -7.335 -9.918 6.586 1.00 64.25 H new ATOM 0 HG2 GLU A 16 -9.253 -8.272 7.251 1.00 31.41 H new ATOM 0 HG3 GLU A 16 -8.711 -7.326 5.878 1.00 31.41 H new ATOM 259 N GLY A 17 -7.540 -8.494 10.004 1.00 63.21 N ATOM 260 CA GLY A 17 -7.890 -9.223 11.209 1.00 1.31 C ATOM 261 C GLY A 17 -7.899 -8.338 12.440 1.00 45.33 C ATOM 262 O GLY A 17 -8.670 -8.566 13.372 1.00 10.05 O ATOM 0 H GLY A 17 -7.756 -7.497 10.028 1.00 63.21 H new ATOM 0 HA2 GLY A 17 -8.874 -9.675 11.083 1.00 1.31 H new ATOM 0 HA3 GLY A 17 -7.181 -10.038 11.356 1.00 1.31 H new ATOM 266 N LEU A 18 -7.038 -7.326 12.445 1.00 50.24 N ATOM 267 CA LEU A 18 -6.948 -6.403 13.571 1.00 21.53 C ATOM 268 C LEU A 18 -7.690 -5.105 13.272 1.00 3.45 C ATOM 269 O LEU A 18 -7.387 -4.059 13.847 1.00 51.24 O ATOM 270 CB LEU A 18 -5.483 -6.105 13.895 1.00 11.43 C ATOM 271 CG LEU A 18 -4.729 -7.193 14.659 1.00 20.53 C ATOM 272 CD1 LEU A 18 -4.356 -8.338 13.729 1.00 15.43 C ATOM 273 CD2 LEU A 18 -3.487 -6.617 15.322 1.00 3.34 C ATOM 0 H LEU A 18 -6.392 -7.124 11.682 1.00 50.24 H new ATOM 0 HA LEU A 18 -7.416 -6.875 14.435 1.00 21.53 H new ATOM 0 HB2 LEU A 18 -4.957 -5.915 12.960 1.00 11.43 H new ATOM 0 HB3 LEU A 18 -5.441 -5.185 14.477 1.00 11.43 H new ATOM 0 HG LEU A 18 -5.384 -7.583 15.438 1.00 20.53 H new ATOM 0 HD11 LEU A 18 -3.820 -9.103 14.291 1.00 15.43 H new ATOM 0 HD12 LEU A 18 -5.261 -8.769 13.302 1.00 15.43 H new ATOM 0 HD13 LEU A 18 -3.719 -7.963 12.928 1.00 15.43 H new ATOM 0 HD21 LEU A 18 -2.963 -7.406 15.861 1.00 3.34 H new ATOM 0 HD22 LEU A 18 -2.829 -6.199 14.560 1.00 3.34 H new ATOM 0 HD23 LEU A 18 -3.778 -5.832 16.020 1.00 3.34 H new TER 285 LEU A 18