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 Set 1.1: A 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 LYS NZ :NH3+ -162:sc= 1.15 (180deg=0.911) USER MOD Single : A 8 GLN : amide:sc= -0.186 K(o=-0.19,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 22 N TRP A 3 -18.436 -1.566 9.137 1.00 13.34 N ATOM 23 CA TRP A 3 -17.057 -2.042 9.149 1.00 24.55 C ATOM 24 C TRP A 3 -16.608 -2.447 7.748 1.00 32.21 C ATOM 25 O TRP A 3 -15.427 -2.363 7.417 1.00 11.23 O ATOM 26 CB TRP A 3 -16.913 -3.226 10.105 1.00 72.30 C ATOM 27 CG TRP A 3 -17.427 -2.942 11.484 1.00 10.25 C ATOM 28 CD1 TRP A 3 -18.657 -3.261 11.982 1.00 14.10 C ATOM 29 CD2 TRP A 3 -16.724 -2.280 12.541 1.00 50.11 C ATOM 30 NE1 TRP A 3 -18.762 -2.838 13.284 1.00 71.44 N ATOM 31 CE2 TRP A 3 -17.590 -2.233 13.652 1.00 25.25 C ATOM 32 CE3 TRP A 3 -15.446 -1.725 12.658 1.00 31.32 C ATOM 33 CZ2 TRP A 3 -17.217 -1.652 14.861 1.00 25.34 C ATOM 34 CZ3 TRP A 3 -15.080 -1.146 13.859 1.00 11.43 C ATOM 35 CH2 TRP A 3 -15.962 -1.115 14.946 1.00 74.23 C ATOM 0 HA TRP A 3 -16.421 -1.226 9.493 1.00 24.55 H new ATOM 0 HB2 TRP A 3 -17.448 -4.082 9.695 1.00 72.30 H new ATOM 0 HB3 TRP A 3 -15.862 -3.507 10.168 1.00 72.30 H new ATOM 0 HD1 TRP A 3 -19.434 -3.771 11.432 1.00 14.10 H new ATOM 0 HE1 TRP A 3 -19.581 -2.955 13.881 1.00 71.44 H new ATOM 0 HE3 TRP A 3 -14.758 -1.748 11.826 1.00 31.32 H new ATOM 0 HZ2 TRP A 3 -17.894 -1.626 15.702 1.00 25.34 H new ATOM 0 HZ3 TRP A 3 -14.097 -0.710 13.960 1.00 11.43 H new ATOM 0 HH2 TRP A 3 -15.645 -0.657 15.871 1.00 74.23 H new ATOM 46 N ASP A 4 -17.560 -2.883 6.929 1.00 53.13 N ATOM 47 CA ASP A 4 -17.262 -3.298 5.564 1.00 41.42 C ATOM 48 C ASP A 4 -16.701 -2.136 4.753 1.00 1.22 C ATOM 49 O ASP A 4 -15.671 -2.269 4.090 1.00 72.41 O ATOM 50 CB ASP A 4 -18.521 -3.847 4.889 1.00 42.01 C ATOM 51 CG ASP A 4 -18.823 -5.274 5.299 1.00 14.43 C ATOM 52 OD1 ASP A 4 -18.260 -6.202 4.677 1.00 72.13 O ATOM 53 OD2 ASP A 4 -19.622 -5.466 6.239 1.00 41.23 O ATOM 0 H ASP A 4 -18.544 -2.958 7.187 1.00 53.13 H new ATOM 0 HA ASP A 4 -16.509 -4.085 5.606 1.00 41.42 H new ATOM 0 HB2 ASP A 4 -19.371 -3.212 5.141 1.00 42.01 H new ATOM 0 HB3 ASP A 4 -18.399 -3.801 3.807 1.00 42.01 H new ATOM 59 N ASP A 5 -17.383 -0.998 4.807 1.00 70.13 N ATOM 60 CA ASP A 5 -16.951 0.188 4.077 1.00 51.54 C ATOM 61 C ASP A 5 -15.809 0.888 4.805 1.00 43.31 C ATOM 62 O ASP A 5 -14.818 1.281 4.191 1.00 4.10 O ATOM 63 CB ASP A 5 -18.123 1.153 3.894 1.00 42.15 C ATOM 64 CG ASP A 5 -18.594 1.227 2.455 1.00 43.31 C ATOM 65 OD1 ASP A 5 -18.142 2.136 1.728 1.00 1.44 O ATOM 66 OD2 ASP A 5 -19.413 0.374 2.055 1.00 15.22 O ATOM 0 H ASP A 5 -18.238 -0.871 5.349 1.00 70.13 H new ATOM 0 HA ASP A 5 -16.593 -0.128 3.097 1.00 51.54 H new ATOM 0 HB2 ASP A 5 -18.951 0.838 4.528 1.00 42.15 H new ATOM 0 HB3 ASP A 5 -17.826 2.147 4.228 1.00 42.15 H new ATOM 72 N ILE A 6 -15.953 1.041 6.118 1.00 12.44 N ATOM 73 CA ILE A 6 -14.935 1.692 6.928 1.00 62.15 C ATOM 74 C ILE A 6 -13.612 0.934 6.861 1.00 62.03 C ATOM 75 O ILE A 6 -12.540 1.523 7.005 1.00 2.43 O ATOM 76 CB ILE A 6 -15.373 1.806 8.400 1.00 52.33 C ATOM 77 CG1 ILE A 6 -16.727 2.510 8.497 1.00 72.31 C ATOM 78 CG2 ILE A 6 -14.323 2.553 9.209 1.00 24.44 C ATOM 79 CD1 ILE A 6 -17.347 2.441 9.876 1.00 0.22 C ATOM 0 H ILE A 6 -16.767 0.721 6.642 1.00 12.44 H new ATOM 0 HA ILE A 6 -14.800 2.693 6.519 1.00 62.15 H new ATOM 0 HB ILE A 6 -15.475 0.802 8.813 1.00 52.33 H new ATOM 0 HG12 ILE A 6 -16.605 3.556 8.214 1.00 72.31 H new ATOM 0 HG13 ILE A 6 -17.412 2.063 7.777 1.00 72.31 H new ATOM 0 HG21 ILE A 6 -14.647 2.625 10.247 1.00 24.44 H new ATOM 0 HG22 ILE A 6 -13.376 2.015 9.161 1.00 24.44 H new ATOM 0 HG23 ILE A 6 -14.192 3.554 8.799 1.00 24.44 H new ATOM 0 HD11 ILE A 6 -18.305 2.961 9.871 1.00 0.22 H new ATOM 0 HD12 ILE A 6 -17.501 1.398 10.154 1.00 0.22 H new ATOM 0 HD13 ILE A 6 -16.682 2.914 10.598 1.00 0.22 H new ATOM 91 N GLY A 7 -13.695 -0.373 6.642 1.00 70.00 N ATOM 92 CA GLY A 7 -12.498 -1.191 6.558 1.00 31.33 C ATOM 93 C GLY A 7 -11.870 -1.155 5.180 1.00 1.24 C ATOM 94 O GLY A 7 -10.645 -1.162 5.049 1.00 14.23 O ATOM 0 H GLY A 7 -14.571 -0.882 6.521 1.00 70.00 H new ATOM 0 HA2 GLY A 7 -11.772 -0.845 7.294 1.00 31.33 H new ATOM 0 HA3 GLY A 7 -12.746 -2.221 6.814 1.00 31.33 H new ATOM 98 N GLN A 8 -12.706 -1.121 4.148 1.00 32.41 N ATOM 99 CA GLN A 8 -12.225 -1.088 2.773 1.00 64.42 C ATOM 100 C GLN A 8 -11.695 0.297 2.414 1.00 73.52 C ATOM 101 O GLN A 8 -10.843 0.441 1.539 1.00 15.02 O ATOM 102 CB GLN A 8 -13.342 -1.483 1.808 1.00 0.54 C ATOM 103 CG GLN A 8 -12.857 -1.756 0.394 1.00 21.15 C ATOM 104 CD GLN A 8 -12.251 -3.135 0.239 1.00 14.44 C ATOM 105 OE1 GLN A 8 -11.707 -3.698 1.190 1.00 4.01 O ATOM 106 NE2 GLN A 8 -12.340 -3.692 -0.964 1.00 24.33 N ATOM 0 H GLN A 8 -13.722 -1.116 4.239 1.00 32.41 H new ATOM 0 HA GLN A 8 -11.409 -1.805 2.685 1.00 64.42 H new ATOM 0 HB2 GLN A 8 -13.842 -2.373 2.190 1.00 0.54 H new ATOM 0 HB3 GLN A 8 -14.085 -0.686 1.781 1.00 0.54 H new ATOM 0 HG2 GLN A 8 -13.692 -1.651 -0.299 1.00 21.15 H new ATOM 0 HG3 GLN A 8 -12.117 -1.005 0.117 1.00 21.15 H new ATOM 0 HE21 GLN A 8 -12.799 -3.191 -1.725 1.00 24.33 H new ATOM 0 HE22 GLN A 8 -11.949 -4.620 -1.126 1.00 24.33 H new ATOM 115 N GLY A 9 -12.208 1.317 3.098 1.00 25.32 N ATOM 116 CA GLY A 9 -11.776 2.678 2.836 1.00 13.42 C ATOM 117 C GLY A 9 -10.283 2.859 3.034 1.00 32.35 C ATOM 118 O GLY A 9 -9.673 3.739 2.424 1.00 73.40 O ATOM 0 H GLY A 9 -12.914 1.225 3.828 1.00 25.32 H new ATOM 0 HA2 GLY A 9 -12.040 2.950 1.814 1.00 13.42 H new ATOM 0 HA3 GLY A 9 -12.313 3.360 3.496 1.00 13.42 H new ATOM 122 N ILE A 10 -9.695 2.030 3.889 1.00 34.24 N ATOM 123 CA ILE A 10 -8.267 2.103 4.165 1.00 22.11 C ATOM 124 C ILE A 10 -7.455 2.076 2.873 1.00 53.03 C ATOM 125 O ILE A 10 -6.364 2.639 2.801 1.00 2.23 O ATOM 126 CB ILE A 10 -7.807 0.947 5.072 1.00 70.33 C ATOM 127 CG1 ILE A 10 -6.367 1.176 5.536 1.00 4.52 C ATOM 128 CG2 ILE A 10 -7.931 -0.381 4.341 1.00 1.33 C ATOM 129 CD1 ILE A 10 -6.024 0.454 6.820 1.00 4.24 C ATOM 0 H ILE A 10 -10.187 1.299 4.403 1.00 34.24 H new ATOM 0 HA ILE A 10 -8.094 3.048 4.681 1.00 22.11 H new ATOM 0 HB ILE A 10 -8.450 0.916 5.951 1.00 70.33 H new ATOM 0 HG12 ILE A 10 -5.685 0.849 4.751 1.00 4.52 H new ATOM 0 HG13 ILE A 10 -6.204 2.245 5.675 1.00 4.52 H new ATOM 0 HG21 ILE A 10 -7.602 -1.188 4.995 1.00 1.33 H new ATOM 0 HG22 ILE A 10 -8.971 -0.544 4.057 1.00 1.33 H new ATOM 0 HG23 ILE A 10 -7.309 -0.363 3.446 1.00 1.33 H new ATOM 0 HD11 ILE A 10 -4.988 0.662 7.089 1.00 4.24 H new ATOM 0 HD12 ILE A 10 -6.682 0.798 7.618 1.00 4.24 H new ATOM 0 HD13 ILE A 10 -6.154 -0.619 6.680 1.00 4.24 H new ATOM 141 N GLY A 11 -7.997 1.414 1.855 1.00 2.42 N ATOM 142 CA GLY A 11 -7.311 1.324 0.580 1.00 25.20 C ATOM 143 C GLY A 11 -7.139 2.677 -0.082 1.00 30.43 C ATOM 144 O GLY A 11 -6.033 3.046 -0.479 1.00 32.31 O ATOM 0 H GLY A 11 -8.899 0.939 1.891 1.00 2.42 H new ATOM 0 HA2 GLY A 11 -6.332 0.869 0.729 1.00 25.20 H new ATOM 0 HA3 GLY A 11 -7.871 0.666 -0.085 1.00 25.20 H new ATOM 148 N ARG A 12 -8.236 3.418 -0.205 1.00 71.02 N ATOM 149 CA ARG A 12 -8.204 4.736 -0.826 1.00 43.21 C ATOM 150 C ARG A 12 -7.634 5.776 0.135 1.00 34.14 C ATOM 151 O ARG A 12 -6.977 6.730 -0.284 1.00 34.40 O ATOM 152 CB ARG A 12 -9.607 5.151 -1.269 1.00 14.03 C ATOM 153 CG ARG A 12 -10.308 4.109 -2.122 1.00 2.42 C ATOM 154 CD ARG A 12 -9.707 4.033 -3.517 1.00 21.23 C ATOM 155 NE ARG A 12 -9.573 2.655 -3.984 1.00 73.34 N ATOM 156 CZ ARG A 12 -8.929 2.313 -5.093 1.00 3.23 C ATOM 157 NH1 ARG A 12 -8.362 3.246 -5.847 1.00 65.25 N ATOM 158 NH2 ARG A 12 -8.851 1.039 -5.451 1.00 43.11 N ATOM 0 H ARG A 12 -9.159 3.127 0.118 1.00 71.02 H new ATOM 0 HA ARG A 12 -7.557 4.681 -1.701 1.00 43.21 H new ATOM 0 HB2 ARG A 12 -10.213 5.353 -0.386 1.00 14.03 H new ATOM 0 HB3 ARG A 12 -9.541 6.083 -1.830 1.00 14.03 H new ATOM 0 HG2 ARG A 12 -10.235 3.134 -1.640 1.00 2.42 H new ATOM 0 HG3 ARG A 12 -11.368 4.350 -2.194 1.00 2.42 H new ATOM 0 HD2 ARG A 12 -10.334 4.591 -4.212 1.00 21.23 H new ATOM 0 HD3 ARG A 12 -8.728 4.512 -3.516 1.00 21.23 H new ATOM 0 HE ARG A 12 -9.998 1.914 -3.426 1.00 73.34 H new ATOM 0 HH11 ARG A 12 -8.421 4.227 -5.575 1.00 65.25 H new ATOM 0 HH12 ARG A 12 -7.867 2.982 -6.699 1.00 65.25 H new ATOM 0 HH21 ARG A 12 -9.286 0.319 -4.874 1.00 43.11 H new ATOM 0 HH22 ARG A 12 -8.356 0.778 -6.304 1.00 43.11 H new ATOM 172 N VAL A 13 -7.891 5.587 1.426 1.00 41.34 N ATOM 173 CA VAL A 13 -7.405 6.505 2.446 1.00 24.01 C ATOM 174 C VAL A 13 -5.890 6.411 2.594 1.00 60.32 C ATOM 175 O VAL A 13 -5.209 7.423 2.763 1.00 43.24 O ATOM 176 CB VAL A 13 -8.060 6.229 3.812 1.00 21.45 C ATOM 177 CG1 VAL A 13 -7.518 7.178 4.868 1.00 72.55 C ATOM 178 CG2 VAL A 13 -9.574 6.344 3.708 1.00 52.52 C ATOM 0 H VAL A 13 -8.434 4.804 1.789 1.00 41.34 H new ATOM 0 HA VAL A 13 -7.675 7.509 2.119 1.00 24.01 H new ATOM 0 HB VAL A 13 -7.814 5.211 4.114 1.00 21.45 H new ATOM 0 HG11 VAL A 13 -7.994 6.966 5.826 1.00 72.55 H new ATOM 0 HG12 VAL A 13 -6.440 7.043 4.960 1.00 72.55 H new ATOM 0 HG13 VAL A 13 -7.731 8.207 4.577 1.00 72.55 H new ATOM 0 HG21 VAL A 13 -10.022 6.146 4.682 1.00 52.52 H new ATOM 0 HG22 VAL A 13 -9.841 7.350 3.384 1.00 52.52 H new ATOM 0 HG23 VAL A 13 -9.945 5.619 2.984 1.00 52.52 H new ATOM 188 N ALA A 14 -5.370 5.191 2.530 1.00 11.21 N ATOM 189 CA ALA A 14 -3.936 4.964 2.655 1.00 5.55 C ATOM 190 C ALA A 14 -3.156 5.819 1.661 1.00 12.13 C ATOM 191 O ALA A 14 -2.033 6.243 1.938 1.00 34.43 O ATOM 192 CB ALA A 14 -3.614 3.490 2.450 1.00 31.33 C ATOM 0 H ALA A 14 -5.921 4.344 2.392 1.00 11.21 H new ATOM 0 HA ALA A 14 -3.634 5.255 3.661 1.00 5.55 H new ATOM 0 HB1 ALA A 14 -2.539 3.336 2.546 1.00 31.33 H new ATOM 0 HB2 ALA A 14 -4.135 2.896 3.201 1.00 31.33 H new ATOM 0 HB3 ALA A 14 -3.937 3.182 1.456 1.00 31.33 H new ATOM 198 N TYR A 15 -3.758 6.069 0.502 1.00 45.33 N ATOM 199 CA TYR A 15 -3.117 6.871 -0.533 1.00 21.13 C ATOM 200 C TYR A 15 -3.107 8.347 -0.149 1.00 33.44 C ATOM 201 O TYR A 15 -2.217 9.097 -0.550 1.00 52.54 O ATOM 202 CB TYR A 15 -3.840 6.684 -1.869 1.00 61.23 C ATOM 203 CG TYR A 15 -3.258 7.514 -2.992 1.00 62.10 C ATOM 204 CD1 TYR A 15 -1.940 7.344 -3.398 1.00 34.31 C ATOM 205 CD2 TYR A 15 -4.027 8.468 -3.647 1.00 21.41 C ATOM 206 CE1 TYR A 15 -1.404 8.100 -4.422 1.00 10.53 C ATOM 207 CE2 TYR A 15 -3.500 9.228 -4.674 1.00 0.52 C ATOM 208 CZ TYR A 15 -2.188 9.040 -5.058 1.00 40.21 C ATOM 209 OH TYR A 15 -1.659 9.794 -6.080 1.00 72.31 O ATOM 0 H TYR A 15 -4.688 5.728 0.257 1.00 45.33 H new ATOM 0 HA TYR A 15 -2.085 6.534 -0.634 1.00 21.13 H new ATOM 0 HB2 TYR A 15 -3.803 5.631 -2.149 1.00 61.23 H new ATOM 0 HB3 TYR A 15 -4.891 6.943 -1.743 1.00 61.23 H new ATOM 0 HD1 TYR A 15 -1.324 6.607 -2.904 1.00 34.31 H new ATOM 0 HD2 TYR A 15 -5.054 8.618 -3.349 1.00 21.41 H new ATOM 0 HE1 TYR A 15 -0.377 7.956 -4.723 1.00 10.53 H new ATOM 0 HE2 TYR A 15 -4.112 9.965 -5.173 1.00 0.52 H new ATOM 0 HH TYR A 15 -2.342 10.408 -6.421 1.00 72.31 H new ATOM 219 N TRP A 16 -4.102 8.757 0.629 1.00 30.05 N ATOM 220 CA TRP A 16 -4.207 10.144 1.068 1.00 3.13 C ATOM 221 C TRP A 16 -3.250 10.424 2.219 1.00 72.23 C ATOM 222 O TRP A 16 -2.566 11.448 2.237 1.00 34.03 O ATOM 223 CB TRP A 16 -5.643 10.458 1.494 1.00 1.52 C ATOM 224 CG TRP A 16 -6.531 10.844 0.350 1.00 44.11 C ATOM 225 CD1 TRP A 16 -7.370 10.024 -0.351 1.00 52.13 C ATOM 226 CD2 TRP A 16 -6.666 12.147 -0.228 1.00 23.42 C ATOM 227 NE1 TRP A 16 -8.018 10.740 -1.327 1.00 25.55 N ATOM 228 CE2 TRP A 16 -7.605 12.045 -1.273 1.00 61.13 C ATOM 229 CE3 TRP A 16 -6.087 13.392 0.038 1.00 0.34 C ATOM 230 CZ2 TRP A 16 -7.975 13.139 -2.052 1.00 51.32 C ATOM 231 CZ3 TRP A 16 -6.454 14.476 -0.736 1.00 15.35 C ATOM 232 CH2 TRP A 16 -7.392 14.344 -1.770 1.00 33.02 C ATOM 0 H TRP A 16 -4.847 8.149 0.969 1.00 30.05 H new ATOM 0 HA TRP A 16 -3.935 10.786 0.230 1.00 3.13 H new ATOM 0 HB2 TRP A 16 -6.065 9.586 1.994 1.00 1.52 H new ATOM 0 HB3 TRP A 16 -5.629 11.268 2.223 1.00 1.52 H new ATOM 0 HD1 TRP A 16 -7.504 8.969 -0.165 1.00 52.13 H new ATOM 0 HE1 TRP A 16 -8.698 10.361 -1.986 1.00 25.55 H new ATOM 0 HE3 TRP A 16 -5.366 13.504 0.834 1.00 0.34 H new ATOM 0 HZ2 TRP A 16 -8.696 13.039 -2.850 1.00 51.32 H new ATOM 0 HZ3 TRP A 16 -6.011 15.441 -0.541 1.00 15.35 H new ATOM 0 HH2 TRP A 16 -7.660 15.211 -2.356 1.00 33.02 H new ATOM 243 N VAL A 17 -3.203 9.509 3.181 1.00 52.55 N ATOM 244 CA VAL A 17 -2.327 9.656 4.337 1.00 61.44 C ATOM 245 C VAL A 17 -0.860 9.561 3.931 1.00 54.05 C ATOM 246 O VAL A 17 -0.003 10.235 4.500 1.00 51.25 O ATOM 247 CB VAL A 17 -2.623 8.587 5.407 1.00 61.41 C ATOM 248 CG1 VAL A 17 -2.407 7.192 4.843 1.00 41.22 C ATOM 249 CG2 VAL A 17 -1.758 8.814 6.638 1.00 50.44 C ATOM 0 H VAL A 17 -3.763 8.656 3.183 1.00 52.55 H new ATOM 0 HA VAL A 17 -2.522 10.643 4.757 1.00 61.44 H new ATOM 0 HB VAL A 17 -3.668 8.674 5.704 1.00 61.41 H new ATOM 0 HG11 VAL A 17 -2.621 6.451 5.613 1.00 41.22 H new ATOM 0 HG12 VAL A 17 -3.073 7.036 3.994 1.00 41.22 H new ATOM 0 HG13 VAL A 17 -1.372 7.088 4.517 1.00 41.22 H new ATOM 0 HG21 VAL A 17 -1.979 8.051 7.384 1.00 50.44 H new ATOM 0 HG22 VAL A 17 -0.706 8.755 6.359 1.00 50.44 H new ATOM 0 HG23 VAL A 17 -1.968 9.799 7.054 1.00 50.44 H new ATOM 259 N GLY A 18 -0.580 8.717 2.942 1.00 63.40 N ATOM 260 CA GLY A 18 0.784 8.549 2.476 1.00 50.12 C ATOM 261 C GLY A 18 1.341 9.809 1.841 1.00 34.03 C ATOM 262 O GLY A 18 2.482 10.191 2.099 1.00 64.11 O ATOM 0 H GLY A 18 -1.273 8.147 2.456 1.00 63.40 H new ATOM 0 HA2 GLY A 18 1.417 8.258 3.314 1.00 50.12 H new ATOM 0 HA3 GLY A 18 0.819 7.735 1.752 1.00 50.12 H new ATOM 266 N LYS A 19 0.532 10.454 1.008 1.00 64.51 N ATOM 267 CA LYS A 19 0.948 11.677 0.333 1.00 22.03 C ATOM 268 C LYS A 19 0.996 12.850 1.310 1.00 53.54 C ATOM 269 O LYS A 19 1.822 13.750 1.173 1.00 63.33 O ATOM 270 CB LYS A 19 -0.006 12.000 -0.818 1.00 35.25 C ATOM 271 CG LYS A 19 -1.440 12.226 -0.375 1.00 32.51 C ATOM 272 CD LYS A 19 -2.311 12.708 -1.523 1.00 4.21 C ATOM 273 CE LYS A 19 -2.403 11.668 -2.627 1.00 4.51 C ATOM 274 NZ LYS A 19 -3.134 12.184 -3.818 1.00 65.24 N ATOM 0 H LYS A 19 -0.416 10.150 0.784 1.00 64.51 H new ATOM 0 HA LYS A 19 1.949 11.517 -0.067 1.00 22.03 H new ATOM 0 HB2 LYS A 19 0.350 12.891 -1.335 1.00 35.25 H new ATOM 0 HB3 LYS A 19 0.018 11.183 -1.539 1.00 35.25 H new ATOM 0 HG2 LYS A 19 -1.848 11.298 0.027 1.00 32.51 H new ATOM 0 HG3 LYS A 19 -1.461 12.959 0.431 1.00 32.51 H new ATOM 0 HD2 LYS A 19 -3.310 12.936 -1.152 1.00 4.21 H new ATOM 0 HD3 LYS A 19 -1.902 13.634 -1.927 1.00 4.21 H new ATOM 0 HE2 LYS A 19 -1.399 11.362 -2.922 1.00 4.51 H new ATOM 0 HE3 LYS A 19 -2.908 10.780 -2.248 1.00 4.51 H new ATOM 0 HZ1 LYS A 19 -3.442 11.386 -4.409 1.00 65.24 H new ATOM 0 HZ2 LYS A 19 -3.966 12.726 -3.507 1.00 65.24 H new ATOM 0 HZ3 LYS A 19 -2.505 12.801 -4.370 1.00 65.24 H new ATOM 288 N ALA A 20 0.105 12.827 2.296 1.00 5.31 N ATOM 289 CA ALA A 20 0.049 13.885 3.297 1.00 72.52 C ATOM 290 C ALA A 20 1.284 13.861 4.191 1.00 23.42 C ATOM 291 O ALA A 20 1.714 14.897 4.700 1.00 13.53 O ATOM 292 CB ALA A 20 -1.215 13.751 4.135 1.00 43.32 C ATOM 0 H ALA A 20 -0.587 12.088 2.423 1.00 5.31 H new ATOM 0 HA ALA A 20 0.028 14.843 2.777 1.00 72.52 H new ATOM 0 HB1 ALA A 20 -1.245 14.547 4.879 1.00 43.32 H new ATOM 0 HB2 ALA A 20 -2.090 13.825 3.489 1.00 43.32 H new ATOM 0 HB3 ALA A 20 -1.217 12.784 4.638 1.00 43.32 H new ATOM 298 N LEU A 21 1.849 12.674 4.378 1.00 44.25 N ATOM 299 CA LEU A 21 3.038 12.517 5.212 1.00 34.20 C ATOM 300 C LEU A 21 4.298 12.894 4.443 1.00 24.02 C ATOM 301 O LEU A 21 5.291 13.320 5.029 1.00 42.45 O ATOM 302 CB LEU A 21 3.144 11.074 5.713 1.00 63.03 C ATOM 303 CG LEU A 21 3.091 10.885 7.229 1.00 52.35 C ATOM 304 CD1 LEU A 21 1.930 9.982 7.614 1.00 4.11 C ATOM 305 CD2 LEU A 21 4.406 10.314 7.740 1.00 73.11 C ATOM 0 H LEU A 21 1.505 11.807 3.965 1.00 44.25 H new ATOM 0 HA LEU A 21 2.944 13.187 6.066 1.00 34.20 H new ATOM 0 HB2 LEU A 21 2.336 10.495 5.266 1.00 63.03 H new ATOM 0 HB3 LEU A 21 4.079 10.651 5.347 1.00 63.03 H new ATOM 0 HG LEU A 21 2.935 11.859 7.693 1.00 52.35 H new ATOM 0 HD11 LEU A 21 1.908 9.859 8.697 1.00 4.11 H new ATOM 0 HD12 LEU A 21 0.994 10.431 7.281 1.00 4.11 H new ATOM 0 HD13 LEU A 21 2.054 9.008 7.141 1.00 4.11 H new ATOM 0 HD21 LEU A 21 4.351 10.186 8.821 1.00 73.11 H new ATOM 0 HD22 LEU A 21 4.591 9.349 7.269 1.00 73.11 H new ATOM 0 HD23 LEU A 21 5.219 10.998 7.497 1.00 73.11 H new ATOM 317 N GLY A 22 4.250 12.740 3.123 1.00 15.13 N ATOM 318 CA GLY A 22 5.392 13.070 2.292 1.00 55.32 C ATOM 319 C GLY A 22 5.174 12.712 0.835 1.00 55.41 C ATOM 320 O GLY A 22 4.334 11.873 0.515 1.00 3.03 O ATOM 0 H GLY A 22 3.438 12.392 2.614 1.00 15.13 H new ATOM 0 HA2 GLY A 22 5.600 14.137 2.373 1.00 55.32 H new ATOM 0 HA3 GLY A 22 6.272 12.545 2.664 1.00 55.32 H new