USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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 8 GLN : amide:sc= -0.229 K(o=-0.23,f=-1.5) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= 0.0454 (180deg=0.0246) USER MOD ----------------------------------------------------------------- ATOM 22 N TRP A 3 -21.806 -1.515 6.178 1.00 31.21 N ATOM 23 CA TRP A 3 -21.123 -0.940 5.025 1.00 41.21 C ATOM 24 C TRP A 3 -21.236 0.582 5.030 1.00 11.12 C ATOM 25 O TRP A 3 -20.358 1.278 4.522 1.00 31.43 O ATOM 26 CB TRP A 3 -21.705 -1.502 3.729 1.00 3.44 C ATOM 27 CG TRP A 3 -21.723 -3.000 3.688 1.00 1.35 C ATOM 28 CD1 TRP A 3 -22.776 -3.816 3.993 1.00 44.31 C ATOM 29 CD2 TRP A 3 -20.640 -3.861 3.320 1.00 42.33 C ATOM 30 NE1 TRP A 3 -22.411 -5.132 3.839 1.00 4.10 N ATOM 31 CE2 TRP A 3 -21.106 -5.186 3.426 1.00 4.52 C ATOM 32 CE3 TRP A 3 -19.321 -3.641 2.912 1.00 14.50 C ATOM 33 CZ2 TRP A 3 -20.299 -6.285 3.138 1.00 13.00 C ATOM 34 CZ3 TRP A 3 -18.522 -4.732 2.627 1.00 0.21 C ATOM 35 CH2 TRP A 3 -19.012 -6.041 2.741 1.00 34.00 C ATOM 0 HA TRP A 3 -20.068 -1.209 5.087 1.00 41.21 H new ATOM 0 HB2 TRP A 3 -22.722 -1.130 3.604 1.00 3.44 H new ATOM 0 HB3 TRP A 3 -21.123 -1.129 2.886 1.00 3.44 H new ATOM 0 HD1 TRP A 3 -23.751 -3.477 4.309 1.00 44.31 H new ATOM 0 HE1 TRP A 3 -23.014 -5.938 4.005 1.00 4.10 H new ATOM 0 HE3 TRP A 3 -18.934 -2.637 2.821 1.00 14.50 H new ATOM 0 HZ2 TRP A 3 -20.676 -7.293 3.225 1.00 13.00 H new ATOM 0 HZ3 TRP A 3 -17.502 -4.574 2.311 1.00 0.21 H new ATOM 0 HH2 TRP A 3 -18.362 -6.872 2.511 1.00 34.00 H new ATOM 46 N ASP A 4 -22.319 1.089 5.606 1.00 43.43 N ATOM 47 CA ASP A 4 -22.545 2.526 5.678 1.00 33.24 C ATOM 48 C ASP A 4 -21.445 3.210 6.485 1.00 25.30 C ATOM 49 O ASP A 4 -20.865 4.203 6.045 1.00 13.42 O ATOM 50 CB ASP A 4 -23.910 2.820 6.302 1.00 52.51 C ATOM 51 CG ASP A 4 -24.390 4.228 6.007 1.00 71.12 C ATOM 52 OD1 ASP A 4 -24.563 4.559 4.816 1.00 34.34 O ATOM 53 OD2 ASP A 4 -24.594 4.997 6.969 1.00 63.30 O ATOM 0 H ASP A 4 -23.055 0.525 6.030 1.00 43.43 H new ATOM 0 HA ASP A 4 -22.526 2.922 4.663 1.00 33.24 H new ATOM 0 HB2 ASP A 4 -24.640 2.104 5.925 1.00 52.51 H new ATOM 0 HB3 ASP A 4 -23.851 2.678 7.381 1.00 52.51 H new ATOM 59 N ASP A 5 -21.167 2.674 7.667 1.00 35.14 N ATOM 60 CA ASP A 5 -20.137 3.230 8.537 1.00 63.22 C ATOM 61 C ASP A 5 -18.745 2.816 8.066 1.00 35.21 C ATOM 62 O ASP A 5 -17.830 3.638 8.002 1.00 55.11 O ATOM 63 CB ASP A 5 -20.356 2.779 9.980 1.00 14.43 C ATOM 64 CG ASP A 5 -21.227 3.740 10.763 1.00 64.33 C ATOM 65 OD1 ASP A 5 -21.772 4.681 10.148 1.00 35.22 O ATOM 66 OD2 ASP A 5 -21.362 3.556 11.990 1.00 10.14 O ATOM 0 H ASP A 5 -21.641 1.854 8.046 1.00 35.14 H new ATOM 0 HA ASP A 5 -20.208 4.317 8.492 1.00 63.22 H new ATOM 0 HB2 ASP A 5 -20.817 1.791 9.982 1.00 14.43 H new ATOM 0 HB3 ASP A 5 -19.391 2.681 10.477 1.00 14.43 H new ATOM 72 N ILE A 6 -18.594 1.536 7.742 1.00 25.31 N ATOM 73 CA ILE A 6 -17.316 1.013 7.278 1.00 4.03 C ATOM 74 C ILE A 6 -16.872 1.702 5.991 1.00 42.34 C ATOM 75 O ILE A 6 -15.681 1.819 5.716 1.00 40.31 O ATOM 76 CB ILE A 6 -17.382 -0.506 7.036 1.00 34.34 C ATOM 77 CG1 ILE A 6 -17.882 -1.221 8.293 1.00 12.21 C ATOM 78 CG2 ILE A 6 -16.018 -1.037 6.623 1.00 63.02 C ATOM 79 CD1 ILE A 6 -18.215 -2.679 8.065 1.00 74.15 C ATOM 0 H ILE A 6 -19.341 0.843 7.792 1.00 25.31 H new ATOM 0 HA ILE A 6 -16.590 1.216 8.065 1.00 4.03 H new ATOM 0 HB ILE A 6 -18.084 -0.701 6.226 1.00 34.34 H new ATOM 0 HG12 ILE A 6 -17.121 -1.147 9.070 1.00 12.21 H new ATOM 0 HG13 ILE A 6 -18.769 -0.708 8.665 1.00 12.21 H new ATOM 0 HG21 ILE A 6 -16.082 -2.112 6.456 1.00 63.02 H new ATOM 0 HG22 ILE A 6 -15.699 -0.545 5.704 1.00 63.02 H new ATOM 0 HG23 ILE A 6 -15.294 -0.835 7.413 1.00 63.02 H new ATOM 0 HD11 ILE A 6 -18.563 -3.123 8.998 1.00 74.15 H new ATOM 0 HD12 ILE A 6 -18.998 -2.760 7.311 1.00 74.15 H new ATOM 0 HD13 ILE A 6 -17.325 -3.206 7.722 1.00 74.15 H new ATOM 91 N GLY A 7 -17.844 2.158 5.206 1.00 63.35 N ATOM 92 CA GLY A 7 -17.535 2.832 3.958 1.00 71.24 C ATOM 93 C GLY A 7 -17.122 4.274 4.164 1.00 41.15 C ATOM 94 O GLY A 7 -16.311 4.809 3.407 1.00 15.20 O ATOM 0 H GLY A 7 -18.839 2.073 5.412 1.00 63.35 H new ATOM 0 HA2 GLY A 7 -16.733 2.297 3.449 1.00 71.24 H new ATOM 0 HA3 GLY A 7 -18.407 2.797 3.305 1.00 71.24 H new ATOM 98 N GLN A 8 -17.678 4.908 5.191 1.00 73.34 N ATOM 99 CA GLN A 8 -17.363 6.299 5.495 1.00 43.12 C ATOM 100 C GLN A 8 -15.896 6.453 5.879 1.00 41.41 C ATOM 101 O GLN A 8 -15.231 7.400 5.462 1.00 61.22 O ATOM 102 CB GLN A 8 -18.257 6.813 6.625 1.00 53.40 C ATOM 103 CG GLN A 8 -17.913 8.222 7.079 1.00 3.11 C ATOM 104 CD GLN A 8 -17.977 9.229 5.948 1.00 62.35 C ATOM 105 OE1 GLN A 8 -18.649 9.007 4.940 1.00 64.31 O ATOM 106 NE2 GLN A 8 -17.278 10.347 6.111 1.00 40.14 N ATOM 0 H GLN A 8 -18.350 4.480 5.828 1.00 73.34 H new ATOM 0 HA GLN A 8 -17.549 6.891 4.599 1.00 43.12 H new ATOM 0 HB2 GLN A 8 -19.295 6.790 6.295 1.00 53.40 H new ATOM 0 HB3 GLN A 8 -18.178 6.136 7.476 1.00 53.40 H new ATOM 0 HG2 GLN A 8 -18.601 8.524 7.869 1.00 3.11 H new ATOM 0 HG3 GLN A 8 -16.912 8.227 7.509 1.00 3.11 H new ATOM 0 HE21 GLN A 8 -16.735 10.489 6.963 1.00 40.14 H new ATOM 0 HE22 GLN A 8 -17.284 11.063 5.385 1.00 40.14 H new ATOM 115 N GLY A 9 -15.397 5.514 6.678 1.00 4.33 N ATOM 116 CA GLY A 9 -14.011 5.566 7.105 1.00 72.11 C ATOM 117 C GLY A 9 -13.056 5.064 6.039 1.00 33.10 C ATOM 118 O GLY A 9 -12.289 5.840 5.471 1.00 24.52 O ATOM 0 H GLY A 9 -15.927 4.720 7.036 1.00 4.33 H new ATOM 0 HA2 GLY A 9 -13.753 6.592 7.366 1.00 72.11 H new ATOM 0 HA3 GLY A 9 -13.890 4.968 8.008 1.00 72.11 H new ATOM 122 N ILE A 10 -13.102 3.763 5.771 1.00 5.24 N ATOM 123 CA ILE A 10 -12.234 3.161 4.767 1.00 64.34 C ATOM 124 C ILE A 10 -12.331 3.904 3.438 1.00 33.13 C ATOM 125 O ILE A 10 -11.376 3.944 2.665 1.00 21.34 O ATOM 126 CB ILE A 10 -12.581 1.679 4.540 1.00 13.42 C ATOM 127 CG1 ILE A 10 -12.471 0.901 5.852 1.00 52.21 C ATOM 128 CG2 ILE A 10 -11.667 1.076 3.483 1.00 43.42 C ATOM 129 CD1 ILE A 10 -11.092 0.952 6.472 1.00 11.32 C ATOM 0 H ILE A 10 -13.730 3.107 6.235 1.00 5.24 H new ATOM 0 HA ILE A 10 -11.215 3.234 5.147 1.00 64.34 H new ATOM 0 HB ILE A 10 -13.609 1.613 4.184 1.00 13.42 H new ATOM 0 HG12 ILE A 10 -13.195 1.299 6.563 1.00 52.21 H new ATOM 0 HG13 ILE A 10 -12.741 -0.140 5.672 1.00 52.21 H new ATOM 0 HG21 ILE A 10 -11.925 0.028 3.334 1.00 43.42 H new ATOM 0 HG22 ILE A 10 -11.790 1.617 2.545 1.00 43.42 H new ATOM 0 HG23 ILE A 10 -10.631 1.151 3.812 1.00 43.42 H new ATOM 0 HD11 ILE A 10 -11.088 0.379 7.399 1.00 11.32 H new ATOM 0 HD12 ILE A 10 -10.366 0.526 5.780 1.00 11.32 H new ATOM 0 HD13 ILE A 10 -10.827 1.988 6.685 1.00 11.32 H new ATOM 141 N GLY A 11 -13.496 4.493 3.179 1.00 0.54 N ATOM 142 CA GLY A 11 -13.698 5.227 1.944 1.00 52.20 C ATOM 143 C GLY A 11 -12.789 6.434 1.833 1.00 1.22 C ATOM 144 O GLY A 11 -12.094 6.606 0.831 1.00 41.12 O ATOM 0 H GLY A 11 -14.303 4.474 3.803 1.00 0.54 H new ATOM 0 HA2 GLY A 11 -13.521 4.564 1.097 1.00 52.20 H new ATOM 0 HA3 GLY A 11 -14.737 5.551 1.883 1.00 52.20 H new ATOM 148 N ARG A 12 -12.793 7.274 2.864 1.00 31.33 N ATOM 149 CA ARG A 12 -11.965 8.474 2.876 1.00 52.31 C ATOM 150 C ARG A 12 -10.513 8.128 3.192 1.00 13.30 C ATOM 151 O ARG A 12 -9.587 8.777 2.703 1.00 35.22 O ATOM 152 CB ARG A 12 -12.498 9.476 3.902 1.00 70.04 C ATOM 153 CG ARG A 12 -13.935 9.898 3.652 1.00 60.02 C ATOM 154 CD ARG A 12 -14.046 10.809 2.440 1.00 53.40 C ATOM 155 NE ARG A 12 -15.435 11.032 2.049 1.00 13.34 N ATOM 156 CZ ARG A 12 -16.258 11.851 2.695 1.00 21.14 C ATOM 157 NH1 ARG A 12 -15.835 12.518 3.758 1.00 53.12 N ATOM 158 NH2 ARG A 12 -17.508 12.000 2.276 1.00 74.43 N ATOM 0 H ARG A 12 -13.361 7.145 3.702 1.00 31.33 H new ATOM 0 HA ARG A 12 -12.005 8.924 1.884 1.00 52.31 H new ATOM 0 HB2 ARG A 12 -12.425 9.037 4.897 1.00 70.04 H new ATOM 0 HB3 ARG A 12 -11.862 10.361 3.897 1.00 70.04 H new ATOM 0 HG2 ARG A 12 -14.554 9.014 3.501 1.00 60.02 H new ATOM 0 HG3 ARG A 12 -14.322 10.412 4.532 1.00 60.02 H new ATOM 0 HD2 ARG A 12 -13.574 11.766 2.661 1.00 53.40 H new ATOM 0 HD3 ARG A 12 -13.500 10.370 1.605 1.00 53.40 H new ATOM 0 HE ARG A 12 -15.793 10.532 1.235 1.00 13.34 H new ATOM 0 HH11 ARG A 12 -14.875 12.404 4.083 1.00 53.12 H new ATOM 0 HH12 ARG A 12 -16.469 13.146 4.252 1.00 53.12 H new ATOM 0 HH21 ARG A 12 -17.837 11.486 1.459 1.00 74.43 H new ATOM 0 HH22 ARG A 12 -18.140 12.629 2.771 1.00 74.43 H new ATOM 172 N VAL A 13 -10.319 7.100 4.014 1.00 70.30 N ATOM 173 CA VAL A 13 -8.981 6.668 4.395 1.00 14.40 C ATOM 174 C VAL A 13 -8.248 6.043 3.214 1.00 53.42 C ATOM 175 O VAL A 13 -7.051 6.259 3.027 1.00 31.44 O ATOM 176 CB VAL A 13 -9.027 5.653 5.553 1.00 21.54 C ATOM 177 CG1 VAL A 13 -7.623 5.191 5.914 1.00 31.13 C ATOM 178 CG2 VAL A 13 -9.726 6.257 6.761 1.00 40.31 C ATOM 0 H VAL A 13 -11.073 6.552 4.428 1.00 70.30 H new ATOM 0 HA VAL A 13 -8.443 7.557 4.723 1.00 14.40 H new ATOM 0 HB VAL A 13 -9.597 4.782 5.229 1.00 21.54 H new ATOM 0 HG11 VAL A 13 -7.675 4.475 6.734 1.00 31.13 H new ATOM 0 HG12 VAL A 13 -7.162 4.718 5.047 1.00 31.13 H new ATOM 0 HG13 VAL A 13 -7.025 6.049 6.220 1.00 31.13 H new ATOM 0 HG21 VAL A 13 -9.750 5.527 7.570 1.00 40.31 H new ATOM 0 HG22 VAL A 13 -9.184 7.144 7.089 1.00 40.31 H new ATOM 0 HG23 VAL A 13 -10.745 6.533 6.491 1.00 40.31 H new ATOM 188 N ALA A 14 -8.975 5.264 2.419 1.00 20.13 N ATOM 189 CA ALA A 14 -8.396 4.608 1.254 1.00 4.33 C ATOM 190 C ALA A 14 -7.693 5.614 0.350 1.00 73.43 C ATOM 191 O ALA A 14 -6.699 5.292 -0.301 1.00 53.24 O ATOM 192 CB ALA A 14 -9.471 3.859 0.479 1.00 63.33 C ATOM 0 H ALA A 14 -9.967 5.072 2.561 1.00 20.13 H new ATOM 0 HA ALA A 14 -7.652 3.892 1.604 1.00 4.33 H new ATOM 0 HB1 ALA A 14 -9.023 3.374 -0.388 1.00 63.33 H new ATOM 0 HB2 ALA A 14 -9.925 3.105 1.122 1.00 63.33 H new ATOM 0 HB3 ALA A 14 -10.236 4.561 0.147 1.00 63.33 H new ATOM 198 N TYR A 15 -8.217 6.835 0.312 1.00 53.24 N ATOM 199 CA TYR A 15 -7.642 7.888 -0.516 1.00 22.32 C ATOM 200 C TYR A 15 -6.333 8.396 0.082 1.00 0.14 C ATOM 201 O TYR A 15 -5.444 8.850 -0.639 1.00 63.31 O ATOM 202 CB TYR A 15 -8.631 9.045 -0.666 1.00 73.12 C ATOM 203 CG TYR A 15 -8.044 10.257 -1.350 1.00 65.00 C ATOM 204 CD1 TYR A 15 -7.717 10.228 -2.701 1.00 25.43 C ATOM 205 CD2 TYR A 15 -7.815 11.434 -0.649 1.00 13.13 C ATOM 206 CE1 TYR A 15 -7.179 11.333 -3.331 1.00 5.35 C ATOM 207 CE2 TYR A 15 -7.279 12.546 -1.271 1.00 33.21 C ATOM 208 CZ TYR A 15 -6.963 12.490 -2.613 1.00 0.00 C ATOM 209 OH TYR A 15 -6.429 13.594 -3.235 1.00 25.54 O ATOM 0 H TYR A 15 -9.039 7.119 0.845 1.00 53.24 H new ATOM 0 HA TYR A 15 -7.433 7.469 -1.500 1.00 22.32 H new ATOM 0 HB2 TYR A 15 -9.496 8.701 -1.233 1.00 73.12 H new ATOM 0 HB3 TYR A 15 -8.992 9.334 0.321 1.00 73.12 H new ATOM 0 HD1 TYR A 15 -7.887 9.325 -3.268 1.00 25.43 H new ATOM 0 HD2 TYR A 15 -8.060 11.481 0.402 1.00 13.13 H new ATOM 0 HE1 TYR A 15 -6.929 11.291 -4.381 1.00 5.35 H new ATOM 0 HE2 TYR A 15 -7.109 13.453 -0.710 1.00 33.21 H new ATOM 0 HH TYR A 15 -6.343 14.324 -2.587 1.00 25.54 H new ATOM 219 N TRP A 16 -6.224 8.318 1.402 1.00 44.20 N ATOM 220 CA TRP A 16 -5.024 8.769 2.098 1.00 1.44 C ATOM 221 C TRP A 16 -3.909 7.735 1.986 1.00 55.14 C ATOM 222 O TRP A 16 -2.755 8.076 1.724 1.00 74.42 O ATOM 223 CB TRP A 16 -5.336 9.045 3.570 1.00 13.32 C ATOM 224 CG TRP A 16 -5.852 10.430 3.818 1.00 23.02 C ATOM 225 CD1 TRP A 16 -7.160 10.809 3.925 1.00 71.21 C ATOM 226 CD2 TRP A 16 -5.072 11.618 3.988 1.00 72.33 C ATOM 227 NE1 TRP A 16 -7.239 12.163 4.152 1.00 33.32 N ATOM 228 CE2 TRP A 16 -5.972 12.681 4.194 1.00 51.35 C ATOM 229 CE3 TRP A 16 -3.700 11.885 3.987 1.00 34.34 C ATOM 230 CZ2 TRP A 16 -5.542 13.990 4.397 1.00 34.43 C ATOM 231 CZ3 TRP A 16 -3.277 13.185 4.187 1.00 3.14 C ATOM 232 CH2 TRP A 16 -4.194 14.225 4.391 1.00 73.10 C ATOM 0 H TRP A 16 -6.952 7.947 2.013 1.00 44.20 H new ATOM 0 HA TRP A 16 -4.686 9.692 1.627 1.00 1.44 H new ATOM 0 HB2 TRP A 16 -6.073 8.322 3.919 1.00 13.32 H new ATOM 0 HB3 TRP A 16 -4.433 8.890 4.161 1.00 13.32 H new ATOM 0 HD1 TRP A 16 -8.007 10.144 3.843 1.00 71.21 H new ATOM 0 HE1 TRP A 16 -8.101 12.695 4.270 1.00 33.32 H new ATOM 0 HE3 TRP A 16 -2.985 11.091 3.833 1.00 34.34 H new ATOM 0 HZ2 TRP A 16 -6.248 14.792 4.554 1.00 34.43 H new ATOM 0 HZ3 TRP A 16 -2.219 13.404 4.186 1.00 3.14 H new ATOM 0 HH2 TRP A 16 -3.830 15.230 4.546 1.00 73.10 H new ATOM 243 N VAL A 17 -4.259 6.469 2.188 1.00 23.55 N ATOM 244 CA VAL A 17 -3.288 5.385 2.109 1.00 74.24 C ATOM 245 C VAL A 17 -2.781 5.203 0.683 1.00 11.22 C ATOM 246 O VAL A 17 -1.617 4.870 0.463 1.00 13.35 O ATOM 247 CB VAL A 17 -3.889 4.054 2.602 1.00 63.05 C ATOM 248 CG1 VAL A 17 -5.086 3.661 1.750 1.00 31.32 C ATOM 249 CG2 VAL A 17 -2.835 2.958 2.593 1.00 3.31 C ATOM 0 H VAL A 17 -5.209 6.169 2.408 1.00 23.55 H new ATOM 0 HA VAL A 17 -2.455 5.660 2.756 1.00 74.24 H new ATOM 0 HB VAL A 17 -4.232 4.188 3.628 1.00 63.05 H new ATOM 0 HG11 VAL A 17 -5.497 2.719 2.113 1.00 31.32 H new ATOM 0 HG12 VAL A 17 -5.848 4.438 1.813 1.00 31.32 H new ATOM 0 HG13 VAL A 17 -4.772 3.544 0.713 1.00 31.32 H new ATOM 0 HG21 VAL A 17 -3.277 2.025 2.944 1.00 3.31 H new ATOM 0 HG22 VAL A 17 -2.460 2.823 1.579 1.00 3.31 H new ATOM 0 HG23 VAL A 17 -2.012 3.239 3.250 1.00 3.31 H new ATOM 259 N GLY A 18 -3.665 5.425 -0.286 1.00 34.43 N ATOM 260 CA GLY A 18 -3.290 5.283 -1.680 1.00 42.40 C ATOM 261 C GLY A 18 -2.291 6.333 -2.123 1.00 33.30 C ATOM 262 O GLY A 18 -1.333 6.030 -2.835 1.00 61.24 O ATOM 0 H GLY A 18 -4.634 5.701 -0.129 1.00 34.43 H new ATOM 0 HA2 GLY A 18 -2.865 4.292 -1.839 1.00 42.40 H new ATOM 0 HA3 GLY A 18 -4.183 5.351 -2.302 1.00 42.40 H new ATOM 266 N LYS A 19 -2.516 7.574 -1.703 1.00 31.15 N ATOM 267 CA LYS A 19 -1.630 8.676 -2.060 1.00 30.34 C ATOM 268 C LYS A 19 -0.310 8.580 -1.302 1.00 65.02 C ATOM 269 O LYS A 19 0.741 8.962 -1.815 1.00 3.31 O ATOM 270 CB LYS A 19 -2.306 10.017 -1.764 1.00 41.20 C ATOM 271 CG LYS A 19 -2.608 10.234 -0.291 1.00 64.32 C ATOM 272 CD LYS A 19 -3.146 11.630 -0.033 1.00 22.34 C ATOM 273 CE LYS A 19 -2.053 12.681 -0.157 1.00 72.12 C ATOM 274 NZ LYS A 19 -2.320 13.864 0.710 1.00 14.23 N ATOM 0 H LYS A 19 -3.305 7.842 -1.115 1.00 31.15 H new ATOM 0 HA LYS A 19 -1.420 8.610 -3.128 1.00 30.34 H new ATOM 0 HB2 LYS A 19 -1.664 10.824 -2.117 1.00 41.20 H new ATOM 0 HB3 LYS A 19 -3.236 10.078 -2.330 1.00 41.20 H new ATOM 0 HG2 LYS A 19 -3.335 9.495 0.045 1.00 64.32 H new ATOM 0 HG3 LYS A 19 -1.702 10.078 0.294 1.00 64.32 H new ATOM 0 HD2 LYS A 19 -3.945 11.850 -0.741 1.00 22.34 H new ATOM 0 HD3 LYS A 19 -3.583 11.674 0.965 1.00 22.34 H new ATOM 0 HE2 LYS A 19 -1.093 12.241 0.114 1.00 72.12 H new ATOM 0 HE3 LYS A 19 -1.974 13.002 -1.196 1.00 72.12 H new ATOM 0 HZ1 LYS A 19 -1.463 14.451 0.770 1.00 14.23 H new ATOM 0 HZ2 LYS A 19 -3.096 14.425 0.303 1.00 14.23 H new ATOM 0 HZ3 LYS A 19 -2.587 13.543 1.662 1.00 14.23 H new ATOM 288 N ALA A 20 -0.372 8.068 -0.077 1.00 62.42 N ATOM 289 CA ALA A 20 0.818 7.919 0.750 1.00 40.24 C ATOM 290 C ALA A 20 1.770 6.883 0.162 1.00 52.04 C ATOM 291 O ALA A 20 2.983 6.960 0.353 1.00 63.04 O ATOM 292 CB ALA A 20 0.429 7.536 2.170 1.00 45.24 C ATOM 0 H ALA A 20 -1.235 7.749 0.364 1.00 62.42 H new ATOM 0 HA ALA A 20 1.336 8.878 0.773 1.00 40.24 H new ATOM 0 HB1 ALA A 20 1.328 7.428 2.777 1.00 45.24 H new ATOM 0 HB2 ALA A 20 -0.205 8.314 2.596 1.00 45.24 H new ATOM 0 HB3 ALA A 20 -0.115 6.592 2.156 1.00 45.24 H new ATOM 298 N LEU A 21 1.211 5.912 -0.553 1.00 44.45 N ATOM 299 CA LEU A 21 2.011 4.859 -1.169 1.00 34.44 C ATOM 300 C LEU A 21 2.724 5.373 -2.415 1.00 63.44 C ATOM 301 O LEU A 21 3.775 4.861 -2.797 1.00 22.15 O ATOM 302 CB LEU A 21 1.124 3.664 -1.531 1.00 63.32 C ATOM 303 CG LEU A 21 1.165 2.481 -0.565 1.00 45.30 C ATOM 304 CD1 LEU A 21 -0.234 1.936 -0.329 1.00 32.12 C ATOM 305 CD2 LEU A 21 2.082 1.390 -1.100 1.00 74.25 C ATOM 0 H LEU A 21 0.208 5.832 -0.720 1.00 44.45 H new ATOM 0 HA LEU A 21 2.764 4.541 -0.448 1.00 34.44 H new ATOM 0 HB2 LEU A 21 0.093 4.011 -1.605 1.00 63.32 H new ATOM 0 HB3 LEU A 21 1.413 3.309 -2.520 1.00 63.32 H new ATOM 0 HG LEU A 21 1.562 2.828 0.389 1.00 45.30 H new ATOM 0 HD11 LEU A 21 -0.185 1.094 0.361 1.00 32.12 H new ATOM 0 HD12 LEU A 21 -0.862 2.718 0.097 1.00 32.12 H new ATOM 0 HD13 LEU A 21 -0.660 1.604 -1.276 1.00 32.12 H new ATOM 0 HD21 LEU A 21 2.100 0.554 -0.400 1.00 74.25 H new ATOM 0 HD22 LEU A 21 1.713 1.046 -2.066 1.00 74.25 H new ATOM 0 HD23 LEU A 21 3.090 1.787 -1.217 1.00 74.25 H new ATOM 317 N GLY A 22 2.145 6.392 -3.042 1.00 22.11 N ATOM 318 CA GLY A 22 2.740 6.962 -4.238 1.00 32.51 C ATOM 319 C GLY A 22 3.445 8.276 -3.964 1.00 44.20 C ATOM 320 O GLY A 22 3.546 8.707 -2.817 1.00 63.34 O ATOM 0 H GLY A 22 1.275 6.833 -2.744 1.00 22.11 H new ATOM 0 HA2 GLY A 22 3.452 6.252 -4.660 1.00 32.51 H new ATOM 0 HA3 GLY A 22 1.964 7.119 -4.987 1.00 32.51 H new