USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 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= -0.0461 K(o=-0.046,f=-1.2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N TRP A 3 -18.525 -2.062 7.190 1.00 52.32 N ATOM 23 CA TRP A 3 -17.150 -2.221 7.649 1.00 64.12 C ATOM 24 C TRP A 3 -16.261 -2.755 6.530 1.00 50.22 C ATOM 25 O TRP A 3 -15.052 -2.531 6.526 1.00 5.02 O ATOM 26 CB TRP A 3 -17.097 -3.162 8.853 1.00 11.33 C ATOM 27 CG TRP A 3 -17.767 -2.605 10.073 1.00 24.25 C ATOM 28 CD1 TRP A 3 -18.979 -2.975 10.582 1.00 14.30 C ATOM 29 CD2 TRP A 3 -17.264 -1.576 10.931 1.00 55.03 C ATOM 30 NE1 TRP A 3 -19.260 -2.239 11.709 1.00 2.34 N ATOM 31 CE2 TRP A 3 -18.222 -1.374 11.944 1.00 54.50 C ATOM 32 CE3 TRP A 3 -16.097 -0.809 10.947 1.00 63.30 C ATOM 33 CZ2 TRP A 3 -18.049 -0.438 12.957 1.00 65.34 C ATOM 34 CZ3 TRP A 3 -15.925 0.122 11.953 1.00 23.14 C ATOM 35 CH2 TRP A 3 -16.896 0.303 12.947 1.00 33.20 C ATOM 0 HA TRP A 3 -16.778 -1.241 7.947 1.00 64.12 H new ATOM 0 HB2 TRP A 3 -17.570 -4.107 8.587 1.00 11.33 H new ATOM 0 HB3 TRP A 3 -16.055 -3.382 9.088 1.00 11.33 H new ATOM 0 HD1 TRP A 3 -19.622 -3.734 10.161 1.00 14.30 H new ATOM 0 HE1 TRP A 3 -20.103 -2.323 12.277 1.00 2.34 H new ATOM 0 HE3 TRP A 3 -15.342 -0.941 10.186 1.00 63.30 H new ATOM 0 HZ2 TRP A 3 -18.796 -0.300 13.724 1.00 65.34 H new ATOM 0 HZ3 TRP A 3 -15.026 0.721 11.974 1.00 23.14 H new ATOM 0 HH2 TRP A 3 -16.733 1.040 13.719 1.00 33.20 H new ATOM 46 N ASP A 4 -16.870 -3.463 5.585 1.00 64.11 N ATOM 47 CA ASP A 4 -16.135 -4.028 4.460 1.00 41.40 C ATOM 48 C ASP A 4 -15.767 -2.945 3.452 1.00 64.41 C ATOM 49 O ASP A 4 -14.644 -2.908 2.947 1.00 65.40 O ATOM 50 CB ASP A 4 -16.962 -5.118 3.777 1.00 12.10 C ATOM 51 CG ASP A 4 -16.139 -5.956 2.817 1.00 65.22 C ATOM 52 OD1 ASP A 4 -15.778 -5.437 1.739 1.00 21.12 O ATOM 53 OD2 ASP A 4 -15.855 -7.127 3.144 1.00 34.15 O ATOM 0 H ASP A 4 -17.871 -3.659 5.576 1.00 64.11 H new ATOM 0 HA ASP A 4 -15.215 -4.469 4.845 1.00 41.40 H new ATOM 0 HB2 ASP A 4 -17.400 -5.766 4.536 1.00 12.10 H new ATOM 0 HB3 ASP A 4 -17.788 -4.657 3.236 1.00 12.10 H new ATOM 59 N ASP A 5 -16.719 -2.066 3.162 1.00 65.24 N ATOM 60 CA ASP A 5 -16.494 -0.980 2.213 1.00 71.10 C ATOM 61 C ASP A 5 -15.720 0.160 2.866 1.00 15.11 C ATOM 62 O ASP A 5 -14.793 0.710 2.273 1.00 60.30 O ATOM 63 CB ASP A 5 -17.830 -0.464 1.673 1.00 32.03 C ATOM 64 CG ASP A 5 -18.333 -1.280 0.498 1.00 0.42 C ATOM 65 OD1 ASP A 5 -17.806 -1.102 -0.619 1.00 22.24 O ATOM 66 OD2 ASP A 5 -19.253 -2.102 0.698 1.00 35.22 O ATOM 0 H ASP A 5 -17.654 -2.083 3.570 1.00 65.24 H new ATOM 0 HA ASP A 5 -15.901 -1.369 1.385 1.00 71.10 H new ATOM 0 HB2 ASP A 5 -18.573 -0.484 2.470 1.00 32.03 H new ATOM 0 HB3 ASP A 5 -17.718 0.576 1.368 1.00 32.03 H new ATOM 72 N ILE A 6 -16.111 0.510 4.088 1.00 5.14 N ATOM 73 CA ILE A 6 -15.453 1.586 4.818 1.00 31.11 C ATOM 74 C ILE A 6 -14.099 1.135 5.357 1.00 21.30 C ATOM 75 O ILE A 6 -13.175 1.937 5.491 1.00 61.23 O ATOM 76 CB ILE A 6 -16.319 2.082 5.991 1.00 2.50 C ATOM 77 CG1 ILE A 6 -17.656 2.615 5.474 1.00 23.25 C ATOM 78 CG2 ILE A 6 -15.583 3.155 6.777 1.00 11.34 C ATOM 79 CD1 ILE A 6 -18.637 2.954 6.575 1.00 3.14 C ATOM 0 H ILE A 6 -16.878 0.065 4.591 1.00 5.14 H new ATOM 0 HA ILE A 6 -15.308 2.404 4.112 1.00 31.11 H new ATOM 0 HB ILE A 6 -16.516 1.243 6.658 1.00 2.50 H new ATOM 0 HG12 ILE A 6 -17.475 3.506 4.873 1.00 23.25 H new ATOM 0 HG13 ILE A 6 -18.104 1.871 4.815 1.00 23.25 H new ATOM 0 HG21 ILE A 6 -16.209 3.495 7.602 1.00 11.34 H new ATOM 0 HG22 ILE A 6 -14.654 2.744 7.171 1.00 11.34 H new ATOM 0 HG23 ILE A 6 -15.358 3.996 6.122 1.00 11.34 H new ATOM 0 HD11 ILE A 6 -19.563 3.326 6.136 1.00 3.14 H new ATOM 0 HD12 ILE A 6 -18.848 2.060 7.163 1.00 3.14 H new ATOM 0 HD13 ILE A 6 -18.208 3.720 7.221 1.00 3.14 H new ATOM 91 N GLY A 7 -13.987 -0.154 5.662 1.00 23.24 N ATOM 92 CA GLY A 7 -12.742 -0.690 6.180 1.00 25.23 C ATOM 93 C GLY A 7 -11.722 -0.945 5.088 1.00 64.23 C ATOM 94 O GLY A 7 -10.549 -0.602 5.234 1.00 54.34 O ATOM 0 H GLY A 7 -14.737 -0.837 5.559 1.00 23.24 H new ATOM 0 HA2 GLY A 7 -12.325 0.007 6.907 1.00 25.23 H new ATOM 0 HA3 GLY A 7 -12.943 -1.621 6.710 1.00 25.23 H new ATOM 98 N GLN A 8 -12.169 -1.550 3.993 1.00 31.21 N ATOM 99 CA GLN A 8 -11.285 -1.855 2.874 1.00 21.22 C ATOM 100 C GLN A 8 -10.990 -0.602 2.056 1.00 54.21 C ATOM 101 O GLN A 8 -11.373 -0.503 0.891 1.00 61.15 O ATOM 102 CB GLN A 8 -11.911 -2.925 1.979 1.00 33.13 C ATOM 103 CG GLN A 8 -10.944 -3.508 0.962 1.00 23.15 C ATOM 104 CD GLN A 8 -10.191 -4.712 1.495 1.00 25.25 C ATOM 105 OE1 GLN A 8 -10.258 -5.024 2.683 1.00 34.34 O ATOM 106 NE2 GLN A 8 -9.467 -5.396 0.614 1.00 21.43 N ATOM 0 H GLN A 8 -13.138 -1.839 3.856 1.00 31.21 H new ATOM 0 HA GLN A 8 -10.346 -2.233 3.279 1.00 21.22 H new ATOM 0 HB2 GLN A 8 -12.297 -3.730 2.604 1.00 33.13 H new ATOM 0 HB3 GLN A 8 -12.763 -2.494 1.453 1.00 33.13 H new ATOM 0 HG2 GLN A 8 -11.495 -3.796 0.066 1.00 23.15 H new ATOM 0 HG3 GLN A 8 -10.230 -2.740 0.664 1.00 23.15 H new ATOM 0 HE21 GLN A 8 -9.440 -5.102 -0.362 1.00 21.43 H new ATOM 0 HE22 GLN A 8 -8.939 -6.215 0.914 1.00 21.43 H new ATOM 115 N GLY A 9 -10.308 0.356 2.676 1.00 53.14 N ATOM 116 CA GLY A 9 -9.973 1.592 1.992 1.00 13.33 C ATOM 117 C GLY A 9 -8.867 2.361 2.687 1.00 50.31 C ATOM 118 O GLY A 9 -7.895 2.770 2.054 1.00 25.33 O ATOM 0 H GLY A 9 -9.981 0.298 3.640 1.00 53.14 H new ATOM 0 HA2 GLY A 9 -9.667 1.366 0.970 1.00 13.33 H new ATOM 0 HA3 GLY A 9 -10.862 2.220 1.927 1.00 13.33 H new ATOM 122 N ILE A 10 -9.016 2.555 3.993 1.00 62.14 N ATOM 123 CA ILE A 10 -8.020 3.280 4.774 1.00 55.31 C ATOM 124 C ILE A 10 -6.632 2.677 4.590 1.00 45.01 C ATOM 125 O ILE A 10 -5.622 3.370 4.711 1.00 2.14 O ATOM 126 CB ILE A 10 -8.373 3.280 6.273 1.00 53.51 C ATOM 127 CG1 ILE A 10 -9.752 3.904 6.496 1.00 50.33 C ATOM 128 CG2 ILE A 10 -7.312 4.028 7.066 1.00 71.41 C ATOM 129 CD1 ILE A 10 -10.321 3.635 7.872 1.00 20.32 C ATOM 0 H ILE A 10 -9.815 2.221 4.532 1.00 62.14 H new ATOM 0 HA ILE A 10 -8.018 4.307 4.409 1.00 55.31 H new ATOM 0 HB ILE A 10 -8.402 2.249 6.624 1.00 53.51 H new ATOM 0 HG12 ILE A 10 -9.683 4.981 6.344 1.00 50.33 H new ATOM 0 HG13 ILE A 10 -10.442 3.519 5.745 1.00 50.33 H new ATOM 0 HG21 ILE A 10 -7.575 4.020 8.124 1.00 71.41 H new ATOM 0 HG22 ILE A 10 -6.346 3.543 6.929 1.00 71.41 H new ATOM 0 HG23 ILE A 10 -7.254 5.058 6.715 1.00 71.41 H new ATOM 0 HD11 ILE A 10 -11.300 4.107 7.960 1.00 20.32 H new ATOM 0 HD12 ILE A 10 -10.422 2.560 8.020 1.00 20.32 H new ATOM 0 HD13 ILE A 10 -9.652 4.044 8.629 1.00 20.32 H new ATOM 141 N GLY A 11 -6.589 1.382 4.293 1.00 73.45 N ATOM 142 CA GLY A 11 -5.319 0.707 4.095 1.00 11.20 C ATOM 143 C GLY A 11 -4.560 1.245 2.899 1.00 44.34 C ATOM 144 O GLY A 11 -3.384 1.597 3.010 1.00 54.25 O ATOM 0 H GLY A 11 -7.411 0.788 4.186 1.00 73.45 H new ATOM 0 HA2 GLY A 11 -4.708 0.819 4.990 1.00 11.20 H new ATOM 0 HA3 GLY A 11 -5.495 -0.360 3.960 1.00 11.20 H new ATOM 148 N ARG A 12 -5.228 1.306 1.753 1.00 12.31 N ATOM 149 CA ARG A 12 -4.606 1.802 0.531 1.00 41.11 C ATOM 150 C ARG A 12 -4.526 3.326 0.540 1.00 14.52 C ATOM 151 O ARG A 12 -3.591 3.911 -0.005 1.00 35.40 O ATOM 152 CB ARG A 12 -5.392 1.329 -0.695 1.00 55.24 C ATOM 153 CG ARG A 12 -5.553 -0.181 -0.769 1.00 73.20 C ATOM 154 CD ARG A 12 -4.293 -0.849 -1.295 1.00 12.51 C ATOM 155 NE ARG A 12 -3.622 -1.640 -0.265 1.00 24.42 N ATOM 156 CZ ARG A 12 -2.626 -2.481 -0.518 1.00 72.31 C ATOM 157 NH1 ARG A 12 -2.190 -2.643 -1.759 1.00 2.24 N ATOM 158 NH2 ARG A 12 -2.066 -3.164 0.472 1.00 73.42 N ATOM 0 H ARG A 12 -6.200 1.018 1.644 1.00 12.31 H new ATOM 0 HA ARG A 12 -3.593 1.403 0.482 1.00 41.11 H new ATOM 0 HB2 ARG A 12 -6.379 1.791 -0.684 1.00 55.24 H new ATOM 0 HB3 ARG A 12 -4.887 1.677 -1.596 1.00 55.24 H new ATOM 0 HG2 ARG A 12 -5.788 -0.572 0.221 1.00 73.20 H new ATOM 0 HG3 ARG A 12 -6.394 -0.427 -1.417 1.00 73.20 H new ATOM 0 HD2 ARG A 12 -4.548 -1.492 -2.137 1.00 12.51 H new ATOM 0 HD3 ARG A 12 -3.609 -0.088 -1.671 1.00 12.51 H new ATOM 0 HE ARG A 12 -3.936 -1.541 0.700 1.00 24.42 H new ATOM 0 HH11 ARG A 12 -2.620 -2.121 -2.523 1.00 2.24 H new ATOM 0 HH12 ARG A 12 -1.425 -3.290 -1.950 1.00 2.24 H new ATOM 0 HH21 ARG A 12 -2.401 -3.043 1.428 1.00 73.42 H new ATOM 0 HH22 ARG A 12 -1.301 -3.810 0.277 1.00 73.42 H new ATOM 172 N VAL A 13 -5.514 3.961 1.165 1.00 23.13 N ATOM 173 CA VAL A 13 -5.556 5.415 1.246 1.00 54.14 C ATOM 174 C VAL A 13 -4.450 5.946 2.153 1.00 13.33 C ATOM 175 O VAL A 13 -3.817 6.957 1.850 1.00 24.20 O ATOM 176 CB VAL A 13 -6.917 5.910 1.770 1.00 34.51 C ATOM 177 CG1 VAL A 13 -6.929 7.427 1.876 1.00 34.00 C ATOM 178 CG2 VAL A 13 -8.042 5.420 0.871 1.00 4.03 C ATOM 0 H VAL A 13 -6.295 3.490 1.622 1.00 23.13 H new ATOM 0 HA VAL A 13 -5.406 5.793 0.235 1.00 54.14 H new ATOM 0 HB VAL A 13 -7.075 5.500 2.768 1.00 34.51 H new ATOM 0 HG11 VAL A 13 -7.899 7.758 2.248 1.00 34.00 H new ATOM 0 HG12 VAL A 13 -6.147 7.750 2.563 1.00 34.00 H new ATOM 0 HG13 VAL A 13 -6.750 7.862 0.893 1.00 34.00 H new ATOM 0 HG21 VAL A 13 -8.997 5.778 1.255 1.00 4.03 H new ATOM 0 HG22 VAL A 13 -7.892 5.800 -0.140 1.00 4.03 H new ATOM 0 HG23 VAL A 13 -8.044 4.330 0.852 1.00 4.03 H new ATOM 188 N ALA A 14 -4.226 5.259 3.268 1.00 3.12 N ATOM 189 CA ALA A 14 -3.196 5.660 4.218 1.00 63.01 C ATOM 190 C ALA A 14 -1.846 5.821 3.528 1.00 41.54 C ATOM 191 O ALA A 14 -1.031 6.656 3.923 1.00 53.43 O ATOM 192 CB ALA A 14 -3.096 4.646 5.348 1.00 1.32 C ATOM 0 H ALA A 14 -4.744 4.422 3.536 1.00 3.12 H new ATOM 0 HA ALA A 14 -3.479 6.626 4.636 1.00 63.01 H new ATOM 0 HB1 ALA A 14 -2.323 4.958 6.050 1.00 1.32 H new ATOM 0 HB2 ALA A 14 -4.053 4.583 5.866 1.00 1.32 H new ATOM 0 HB3 ALA A 14 -2.841 3.669 4.938 1.00 1.32 H new ATOM 198 N TYR A 15 -1.613 5.016 2.497 1.00 24.44 N ATOM 199 CA TYR A 15 -0.358 5.069 1.753 1.00 75.44 C ATOM 200 C TYR A 15 -0.296 6.316 0.877 1.00 14.45 C ATOM 201 O TYR A 15 0.783 6.840 0.601 1.00 33.14 O ATOM 202 CB TYR A 15 -0.201 3.816 0.891 1.00 2.11 C ATOM 203 CG TYR A 15 1.078 3.793 0.085 1.00 71.10 C ATOM 204 CD1 TYR A 15 1.159 4.439 -1.142 1.00 3.44 C ATOM 205 CD2 TYR A 15 2.204 3.128 0.550 1.00 52.32 C ATOM 206 CE1 TYR A 15 2.326 4.422 -1.883 1.00 14.34 C ATOM 207 CE2 TYR A 15 3.375 3.103 -0.183 1.00 44.10 C ATOM 208 CZ TYR A 15 3.430 3.752 -1.399 1.00 32.21 C ATOM 209 OH TYR A 15 4.594 3.733 -2.133 1.00 24.13 O ATOM 0 H TYR A 15 -2.276 4.319 2.157 1.00 24.44 H new ATOM 0 HA TYR A 15 0.461 5.113 2.471 1.00 75.44 H new ATOM 0 HB2 TYR A 15 -0.231 2.936 1.534 1.00 2.11 H new ATOM 0 HB3 TYR A 15 -1.050 3.744 0.212 1.00 2.11 H new ATOM 0 HD1 TYR A 15 0.296 4.964 -1.524 1.00 3.44 H new ATOM 0 HD2 TYR A 15 2.164 2.621 1.503 1.00 52.32 H new ATOM 0 HE1 TYR A 15 2.373 4.930 -2.835 1.00 14.34 H new ATOM 0 HE2 TYR A 15 4.241 2.579 0.193 1.00 44.10 H new ATOM 0 HH TYR A 15 5.276 3.220 -1.652 1.00 24.13 H new ATOM 219 N TRP A 16 -1.461 6.783 0.443 1.00 25.52 N ATOM 220 CA TRP A 16 -1.541 7.970 -0.403 1.00 51.55 C ATOM 221 C TRP A 16 -1.388 9.241 0.425 1.00 44.41 C ATOM 222 O TRP A 16 -0.662 10.159 0.042 1.00 41.50 O ATOM 223 CB TRP A 16 -2.871 7.996 -1.157 1.00 45.53 C ATOM 224 CG TRP A 16 -2.835 7.237 -2.451 1.00 60.45 C ATOM 225 CD1 TRP A 16 -3.197 5.934 -2.645 1.00 23.05 C ATOM 226 CD2 TRP A 16 -2.413 7.735 -3.724 1.00 50.52 C ATOM 227 NE1 TRP A 16 -3.025 5.592 -3.966 1.00 62.42 N ATOM 228 CE2 TRP A 16 -2.546 6.680 -4.648 1.00 42.22 C ATOM 229 CE3 TRP A 16 -1.937 8.969 -4.176 1.00 72.04 C ATOM 230 CZ2 TRP A 16 -2.218 6.824 -5.993 1.00 24.33 C ATOM 231 CZ3 TRP A 16 -1.613 9.110 -5.510 1.00 23.32 C ATOM 232 CH2 TRP A 16 -1.756 8.044 -6.408 1.00 51.11 C ATOM 0 H TRP A 16 -2.363 6.359 0.662 1.00 25.52 H new ATOM 0 HA TRP A 16 -0.724 7.927 -1.123 1.00 51.55 H new ATOM 0 HB2 TRP A 16 -3.650 7.577 -0.520 1.00 45.53 H new ATOM 0 HB3 TRP A 16 -3.146 9.031 -1.359 1.00 45.53 H new ATOM 0 HD1 TRP A 16 -3.564 5.271 -1.875 1.00 23.05 H new ATOM 0 HE1 TRP A 16 -3.222 4.677 -4.372 1.00 62.42 H new ATOM 0 HE3 TRP A 16 -1.825 9.798 -3.493 1.00 72.04 H new ATOM 0 HZ2 TRP A 16 -2.324 6.002 -6.685 1.00 24.33 H new ATOM 0 HZ3 TRP A 16 -1.243 10.059 -5.868 1.00 23.32 H new ATOM 0 HH2 TRP A 16 -1.497 8.187 -7.447 1.00 51.11 H new ATOM 243 N VAL A 17 -2.073 9.287 1.563 1.00 23.14 N ATOM 244 CA VAL A 17 -2.011 10.446 2.446 1.00 34.41 C ATOM 245 C VAL A 17 -0.628 10.589 3.069 1.00 20.21 C ATOM 246 O VAL A 17 -0.146 11.698 3.288 1.00 74.31 O ATOM 247 CB VAL A 17 -3.061 10.350 3.570 1.00 32.21 C ATOM 248 CG1 VAL A 17 -2.823 9.111 4.420 1.00 32.43 C ATOM 249 CG2 VAL A 17 -3.039 11.608 4.427 1.00 50.43 C ATOM 0 H VAL A 17 -2.677 8.535 1.895 1.00 23.14 H new ATOM 0 HA VAL A 17 -2.222 11.323 1.834 1.00 34.41 H new ATOM 0 HB VAL A 17 -4.048 10.264 3.116 1.00 32.21 H new ATOM 0 HG11 VAL A 17 -3.574 9.061 5.208 1.00 32.43 H new ATOM 0 HG12 VAL A 17 -2.893 8.221 3.794 1.00 32.43 H new ATOM 0 HG13 VAL A 17 -1.830 9.162 4.868 1.00 32.43 H new ATOM 0 HG21 VAL A 17 -3.786 11.524 5.216 1.00 50.43 H new ATOM 0 HG22 VAL A 17 -2.052 11.727 4.874 1.00 50.43 H new ATOM 0 HG23 VAL A 17 -3.263 12.475 3.806 1.00 50.43 H new ATOM 259 N GLY A 18 0.009 9.455 3.352 1.00 21.44 N ATOM 260 CA GLY A 18 1.332 9.476 3.947 1.00 42.31 C ATOM 261 C GLY A 18 2.384 10.024 3.002 1.00 60.43 C ATOM 262 O GLY A 18 3.245 10.805 3.406 1.00 72.30 O ATOM 0 H GLY A 18 -0.368 8.523 3.179 1.00 21.44 H new ATOM 0 HA2 GLY A 18 1.310 10.082 4.853 1.00 42.31 H new ATOM 0 HA3 GLY A 18 1.608 8.465 4.247 1.00 42.31 H new ATOM 266 N LYS A 19 2.316 9.611 1.742 1.00 23.45 N ATOM 267 CA LYS A 19 3.270 10.064 0.735 1.00 12.24 C ATOM 268 C LYS A 19 3.006 11.514 0.350 1.00 31.10 C ATOM 269 O LYS A 19 3.933 12.262 0.039 1.00 45.20 O ATOM 270 CB LYS A 19 3.193 9.173 -0.508 1.00 72.33 C ATOM 271 CG LYS A 19 1.847 9.224 -1.209 1.00 53.43 C ATOM 272 CD LYS A 19 1.865 8.437 -2.509 1.00 50.50 C ATOM 273 CE LYS A 19 2.375 9.281 -3.665 1.00 43.24 C ATOM 274 NZ LYS A 19 2.572 8.472 -4.900 1.00 55.13 N ATOM 0 H LYS A 19 1.610 8.963 1.392 1.00 23.45 H new ATOM 0 HA LYS A 19 4.271 9.996 1.162 1.00 12.24 H new ATOM 0 HB2 LYS A 19 3.971 9.474 -1.210 1.00 72.33 H new ATOM 0 HB3 LYS A 19 3.405 8.143 -0.221 1.00 72.33 H new ATOM 0 HG2 LYS A 19 1.077 8.822 -0.550 1.00 53.43 H new ATOM 0 HG3 LYS A 19 1.582 10.261 -1.414 1.00 53.43 H new ATOM 0 HD2 LYS A 19 2.497 7.557 -2.394 1.00 50.50 H new ATOM 0 HD3 LYS A 19 0.860 8.080 -2.733 1.00 50.50 H new ATOM 0 HE2 LYS A 19 1.667 10.085 -3.867 1.00 43.24 H new ATOM 0 HE3 LYS A 19 3.318 9.749 -3.384 1.00 43.24 H new ATOM 0 HZ1 LYS A 19 2.920 9.085 -5.665 1.00 55.13 H new ATOM 0 HZ2 LYS A 19 3.266 7.720 -4.715 1.00 55.13 H new ATOM 0 HZ3 LYS A 19 1.667 8.045 -5.184 1.00 55.13 H new ATOM 288 N ALA A 20 1.737 11.909 0.375 1.00 51.41 N ATOM 289 CA ALA A 20 1.352 13.271 0.033 1.00 2.31 C ATOM 290 C ALA A 20 1.832 14.260 1.091 1.00 22.33 C ATOM 291 O ALA A 20 2.071 15.431 0.797 1.00 32.41 O ATOM 292 CB ALA A 20 -0.156 13.368 -0.137 1.00 20.33 C ATOM 0 H ALA A 20 0.957 11.303 0.629 1.00 51.41 H new ATOM 0 HA ALA A 20 1.830 13.530 -0.912 1.00 2.31 H new ATOM 0 HB1 ALA A 20 -0.428 14.392 -0.392 1.00 20.33 H new ATOM 0 HB2 ALA A 20 -0.476 12.698 -0.935 1.00 20.33 H new ATOM 0 HB3 ALA A 20 -0.646 13.084 0.794 1.00 20.33 H new ATOM 298 N LEU A 21 1.969 13.781 2.322 1.00 3.34 N ATOM 299 CA LEU A 21 2.419 14.622 3.424 1.00 74.21 C ATOM 300 C LEU A 21 3.939 14.746 3.430 1.00 62.20 C ATOM 301 O LEU A 21 4.490 15.739 3.904 1.00 34.14 O ATOM 302 CB LEU A 21 1.938 14.049 4.759 1.00 40.33 C ATOM 303 CG LEU A 21 1.038 14.959 5.595 1.00 52.02 C ATOM 304 CD1 LEU A 21 -0.386 14.941 5.060 1.00 52.54 C ATOM 305 CD2 LEU A 21 1.065 14.538 7.057 1.00 63.44 C ATOM 0 H LEU A 21 1.775 12.814 2.582 1.00 3.34 H new ATOM 0 HA LEU A 21 1.992 15.616 3.287 1.00 74.21 H new ATOM 0 HB2 LEU A 21 1.400 13.122 4.561 1.00 40.33 H new ATOM 0 HB3 LEU A 21 2.812 13.789 5.356 1.00 40.33 H new ATOM 0 HG LEU A 21 1.418 15.978 5.523 1.00 52.02 H new ATOM 0 HD11 LEU A 21 -1.011 15.595 5.668 1.00 52.54 H new ATOM 0 HD12 LEU A 21 -0.391 15.291 4.028 1.00 52.54 H new ATOM 0 HD13 LEU A 21 -0.777 13.924 5.100 1.00 52.54 H new ATOM 0 HD21 LEU A 21 0.419 15.197 7.637 1.00 63.44 H new ATOM 0 HD22 LEU A 21 0.711 13.511 7.147 1.00 63.44 H new ATOM 0 HD23 LEU A 21 2.085 14.604 7.436 1.00 63.44 H new ATOM 317 N GLY A 22 4.612 13.730 2.898 1.00 1.51 N ATOM 318 CA GLY A 22 6.063 13.746 2.850 1.00 32.30 C ATOM 319 C GLY A 22 6.690 13.483 4.204 1.00 71.32 C ATOM 320 O GLY A 22 7.222 14.396 4.836 1.00 35.13 O ATOM 0 H GLY A 22 4.179 12.897 2.500 1.00 1.51 H new ATOM 0 HA2 GLY A 22 6.408 12.994 2.141 1.00 32.30 H new ATOM 0 HA3 GLY A 22 6.401 14.713 2.478 1.00 32.30 H new