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= -0.498 K(o=-0.5,f=-2.9!) 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 -7.880 -6.051 8.019 1.00 32.55 N ATOM 23 CA TRP A 3 -7.952 -5.754 6.593 1.00 32.31 C ATOM 24 C TRP A 3 -9.166 -4.888 6.277 1.00 20.33 C ATOM 25 O TRP A 3 -9.176 -4.152 5.289 1.00 41.24 O ATOM 26 CB TRP A 3 -8.011 -7.051 5.784 1.00 63.12 C ATOM 27 CG TRP A 3 -6.753 -7.864 5.869 1.00 22.14 C ATOM 28 CD1 TRP A 3 -6.567 -9.010 6.585 1.00 1.42 C ATOM 29 CD2 TRP A 3 -5.510 -7.586 5.218 1.00 71.13 C ATOM 30 NE1 TRP A 3 -5.280 -9.464 6.417 1.00 51.11 N ATOM 31 CE2 TRP A 3 -4.611 -8.608 5.583 1.00 31.43 C ATOM 32 CE3 TRP A 3 -5.065 -6.575 4.361 1.00 53.11 C ATOM 33 CZ2 TRP A 3 -3.299 -8.646 5.120 1.00 41.21 C ATOM 34 CZ3 TRP A 3 -3.763 -6.614 3.903 1.00 21.11 C ATOM 35 CH2 TRP A 3 -2.891 -7.643 4.282 1.00 71.24 C ATOM 0 HA TRP A 3 -7.054 -5.201 6.317 1.00 32.31 H new ATOM 0 HB2 TRP A 3 -8.848 -7.653 6.137 1.00 63.12 H new ATOM 0 HB3 TRP A 3 -8.209 -6.810 4.740 1.00 63.12 H new ATOM 0 HD1 TRP A 3 -7.319 -9.490 7.194 1.00 1.42 H new ATOM 0 HE1 TRP A 3 -4.887 -10.303 6.844 1.00 51.11 H new ATOM 0 HE3 TRP A 3 -5.728 -5.777 4.062 1.00 53.11 H new ATOM 0 HZ2 TRP A 3 -2.626 -9.439 5.412 1.00 41.21 H new ATOM 0 HZ3 TRP A 3 -3.410 -5.837 3.241 1.00 21.11 H new ATOM 0 HH2 TRP A 3 -1.878 -7.645 3.906 1.00 71.24 H new ATOM 46 N ASP A 4 -10.189 -4.978 7.120 1.00 55.44 N ATOM 47 CA ASP A 4 -11.407 -4.200 6.931 1.00 14.30 C ATOM 48 C ASP A 4 -11.185 -2.740 7.313 1.00 60.02 C ATOM 49 O ASP A 4 -11.623 -1.831 6.609 1.00 4.15 O ATOM 50 CB ASP A 4 -12.547 -4.791 7.762 1.00 54.00 C ATOM 51 CG ASP A 4 -13.391 -5.773 6.973 1.00 52.34 C ATOM 52 OD1 ASP A 4 -12.838 -6.440 6.071 1.00 74.01 O ATOM 53 OD2 ASP A 4 -14.602 -5.879 7.258 1.00 14.42 O ATOM 0 H ASP A 4 -10.198 -5.583 7.941 1.00 55.44 H new ATOM 0 HA ASP A 4 -11.677 -4.242 5.876 1.00 14.30 H new ATOM 0 HB2 ASP A 4 -12.133 -5.293 8.636 1.00 54.00 H new ATOM 0 HB3 ASP A 4 -13.181 -3.984 8.129 1.00 54.00 H new ATOM 59 N ASP A 5 -10.505 -2.524 8.435 1.00 1.32 N ATOM 60 CA ASP A 5 -10.225 -1.175 8.910 1.00 12.32 C ATOM 61 C ASP A 5 -9.054 -0.563 8.150 1.00 64.33 C ATOM 62 O ASP A 5 -9.102 0.602 7.749 1.00 52.40 O ATOM 63 CB ASP A 5 -9.922 -1.192 10.410 1.00 21.11 C ATOM 64 CG ASP A 5 -11.052 -0.609 11.235 1.00 11.32 C ATOM 65 OD1 ASP A 5 -11.513 0.506 10.908 1.00 43.55 O ATOM 66 OD2 ASP A 5 -11.477 -1.266 12.207 1.00 44.32 O ATOM 0 H ASP A 5 -10.138 -3.266 9.031 1.00 1.32 H new ATOM 0 HA ASP A 5 -11.110 -0.563 8.732 1.00 12.32 H new ATOM 0 HB2 ASP A 5 -9.735 -2.218 10.728 1.00 21.11 H new ATOM 0 HB3 ASP A 5 -9.009 -0.628 10.600 1.00 21.11 H new ATOM 72 N ILE A 6 -8.004 -1.353 7.955 1.00 25.23 N ATOM 73 CA ILE A 6 -6.821 -0.888 7.242 1.00 44.12 C ATOM 74 C ILE A 6 -7.073 -0.820 5.740 1.00 31.14 C ATOM 75 O ILE A 6 -6.497 0.010 5.038 1.00 70.25 O ATOM 76 CB ILE A 6 -5.609 -1.801 7.507 1.00 62.41 C ATOM 77 CG1 ILE A 6 -5.277 -1.826 9.000 1.00 20.11 C ATOM 78 CG2 ILE A 6 -4.407 -1.333 6.700 1.00 61.11 C ATOM 79 CD1 ILE A 6 -4.215 -2.838 9.367 1.00 5.22 C ATOM 0 H ILE A 6 -7.948 -2.318 8.281 1.00 25.23 H new ATOM 0 HA ILE A 6 -6.602 0.112 7.616 1.00 44.12 H new ATOM 0 HB ILE A 6 -5.861 -2.814 7.193 1.00 62.41 H new ATOM 0 HG12 ILE A 6 -4.943 -0.834 9.306 1.00 20.11 H new ATOM 0 HG13 ILE A 6 -6.185 -2.045 9.562 1.00 20.11 H new ATOM 0 HG21 ILE A 6 -3.559 -1.988 6.898 1.00 61.11 H new ATOM 0 HG22 ILE A 6 -4.648 -1.363 5.637 1.00 61.11 H new ATOM 0 HG23 ILE A 6 -4.152 -0.313 6.986 1.00 61.11 H new ATOM 0 HD11 ILE A 6 -4.031 -2.799 10.441 1.00 5.22 H new ATOM 0 HD12 ILE A 6 -4.554 -3.837 9.092 1.00 5.22 H new ATOM 0 HD13 ILE A 6 -3.293 -2.608 8.833 1.00 5.22 H new ATOM 91 N GLY A 7 -7.944 -1.700 5.252 1.00 64.44 N ATOM 92 CA GLY A 7 -8.259 -1.723 3.835 1.00 13.02 C ATOM 93 C GLY A 7 -9.257 -0.649 3.447 1.00 74.31 C ATOM 94 O GLY A 7 -9.078 0.036 2.440 1.00 54.34 O ATOM 0 H GLY A 7 -8.436 -2.396 5.812 1.00 64.44 H new ATOM 0 HA2 GLY A 7 -7.343 -1.589 3.260 1.00 13.02 H new ATOM 0 HA3 GLY A 7 -8.661 -2.701 3.571 1.00 13.02 H new ATOM 98 N GLN A 8 -10.308 -0.504 4.246 1.00 71.10 N ATOM 99 CA GLN A 8 -11.338 0.493 3.978 1.00 65.11 C ATOM 100 C GLN A 8 -10.859 1.890 4.362 1.00 2.43 C ATOM 101 O GLN A 8 -11.399 2.513 5.272 1.00 70.13 O ATOM 102 CB GLN A 8 -12.619 0.152 4.743 1.00 43.14 C ATOM 103 CG GLN A 8 -13.815 0.998 4.335 1.00 65.53 C ATOM 104 CD GLN A 8 -14.379 0.599 2.987 1.00 33.12 C ATOM 105 OE1 GLN A 8 -13.682 0.641 1.972 1.00 10.03 O ATOM 106 NE2 GLN A 8 -15.648 0.207 2.969 1.00 63.24 N ATOM 0 H GLN A 8 -10.469 -1.063 5.084 1.00 71.10 H new ATOM 0 HA GLN A 8 -11.548 0.483 2.908 1.00 65.11 H new ATOM 0 HB2 GLN A 8 -12.858 -0.900 4.585 1.00 43.14 H new ATOM 0 HB3 GLN A 8 -12.440 0.281 5.810 1.00 43.14 H new ATOM 0 HG2 GLN A 8 -14.594 0.908 5.092 1.00 65.53 H new ATOM 0 HG3 GLN A 8 -13.520 2.047 4.305 1.00 65.53 H new ATOM 0 HE21 GLN A 8 -16.188 0.188 3.834 1.00 63.24 H new ATOM 0 HE22 GLN A 8 -16.082 -0.075 2.090 1.00 63.24 H new ATOM 115 N GLY A 9 -9.837 2.372 3.660 1.00 43.40 N ATOM 116 CA GLY A 9 -9.300 3.690 3.942 1.00 42.34 C ATOM 117 C GLY A 9 -7.961 3.926 3.272 1.00 30.44 C ATOM 118 O GLY A 9 -7.739 4.979 2.674 1.00 44.05 O ATOM 0 H GLY A 9 -9.372 1.873 2.902 1.00 43.40 H new ATOM 0 HA2 GLY A 9 -10.009 4.447 3.607 1.00 42.34 H new ATOM 0 HA3 GLY A 9 -9.190 3.811 5.020 1.00 42.34 H new ATOM 122 N ILE A 10 -7.070 2.947 3.373 1.00 11.42 N ATOM 123 CA ILE A 10 -5.746 3.056 2.771 1.00 14.31 C ATOM 124 C ILE A 10 -5.842 3.423 1.294 1.00 23.34 C ATOM 125 O ILE A 10 -4.950 4.068 0.744 1.00 32.24 O ATOM 126 CB ILE A 10 -4.955 1.743 2.912 1.00 11.41 C ATOM 127 CG1 ILE A 10 -3.548 1.905 2.334 1.00 42.11 C ATOM 128 CG2 ILE A 10 -5.689 0.605 2.217 1.00 74.03 C ATOM 129 CD1 ILE A 10 -2.732 2.977 3.023 1.00 30.31 C ATOM 0 H ILE A 10 -7.239 2.070 3.865 1.00 11.42 H new ATOM 0 HA ILE A 10 -5.220 3.847 3.305 1.00 14.31 H new ATOM 0 HB ILE A 10 -4.868 1.501 3.971 1.00 11.41 H new ATOM 0 HG12 ILE A 10 -3.021 0.954 2.409 1.00 42.11 H new ATOM 0 HG13 ILE A 10 -3.625 2.144 1.273 1.00 42.11 H new ATOM 0 HG21 ILE A 10 -5.117 -0.317 2.325 1.00 74.03 H new ATOM 0 HG22 ILE A 10 -6.673 0.477 2.669 1.00 74.03 H new ATOM 0 HG23 ILE A 10 -5.803 0.839 1.158 1.00 74.03 H new ATOM 0 HD11 ILE A 10 -1.746 3.037 2.562 1.00 30.31 H new ATOM 0 HD12 ILE A 10 -3.237 3.938 2.925 1.00 30.31 H new ATOM 0 HD13 ILE A 10 -2.624 2.730 4.079 1.00 30.31 H new ATOM 141 N GLY A 11 -6.932 3.007 0.656 1.00 14.22 N ATOM 142 CA GLY A 11 -7.126 3.303 -0.752 1.00 73.53 C ATOM 143 C GLY A 11 -7.272 4.788 -1.018 1.00 50.12 C ATOM 144 O GLY A 11 -6.594 5.339 -1.886 1.00 10.34 O ATOM 0 H GLY A 11 -7.684 2.471 1.089 1.00 14.22 H new ATOM 0 HA2 GLY A 11 -6.280 2.917 -1.321 1.00 73.53 H new ATOM 0 HA3 GLY A 11 -8.015 2.784 -1.110 1.00 73.53 H new ATOM 148 N ARG A 12 -8.157 5.438 -0.269 1.00 3.15 N ATOM 149 CA ARG A 12 -8.390 6.869 -0.431 1.00 2.24 C ATOM 150 C ARG A 12 -7.275 7.679 0.223 1.00 4.24 C ATOM 151 O ARG A 12 -6.922 8.760 -0.248 1.00 61.43 O ATOM 152 CB ARG A 12 -9.740 7.258 0.173 1.00 31.50 C ATOM 153 CG ARG A 12 -10.931 6.680 -0.570 1.00 15.55 C ATOM 154 CD ARG A 12 -11.327 7.550 -1.752 1.00 3.03 C ATOM 155 NE ARG A 12 -11.773 6.756 -2.894 1.00 71.10 N ATOM 156 CZ ARG A 12 -12.373 7.273 -3.960 1.00 24.02 C ATOM 157 NH1 ARG A 12 -12.596 8.578 -4.031 1.00 31.04 N ATOM 158 NH2 ARG A 12 -12.750 6.484 -4.959 1.00 64.25 N ATOM 0 H ARG A 12 -8.724 4.997 0.455 1.00 3.15 H new ATOM 0 HA ARG A 12 -8.399 7.092 -1.498 1.00 2.24 H new ATOM 0 HB2 ARG A 12 -9.773 6.924 1.210 1.00 31.50 H new ATOM 0 HB3 ARG A 12 -9.823 8.345 0.185 1.00 31.50 H new ATOM 0 HG2 ARG A 12 -10.690 5.676 -0.920 1.00 15.55 H new ATOM 0 HG3 ARG A 12 -11.776 6.585 0.112 1.00 15.55 H new ATOM 0 HD2 ARG A 12 -12.124 8.230 -1.450 1.00 3.03 H new ATOM 0 HD3 ARG A 12 -10.478 8.166 -2.049 1.00 3.03 H new ATOM 0 HE ARG A 12 -11.615 5.749 -2.871 1.00 71.10 H new ATOM 0 HH11 ARG A 12 -12.307 9.187 -3.266 1.00 31.04 H new ATOM 0 HH12 ARG A 12 -13.057 8.973 -4.851 1.00 31.04 H new ATOM 0 HH21 ARG A 12 -12.579 5.480 -4.908 1.00 64.25 H new ATOM 0 HH22 ARG A 12 -13.211 6.882 -5.777 1.00 64.25 H new ATOM 172 N VAL A 13 -6.723 7.148 1.310 1.00 10.14 N ATOM 173 CA VAL A 13 -5.648 7.821 2.027 1.00 51.25 C ATOM 174 C VAL A 13 -4.356 7.809 1.219 1.00 1.22 C ATOM 175 O VAL A 13 -3.628 8.801 1.177 1.00 75.22 O ATOM 176 CB VAL A 13 -5.390 7.163 3.396 1.00 52.14 C ATOM 177 CG1 VAL A 13 -4.244 7.859 4.116 1.00 32.44 C ATOM 178 CG2 VAL A 13 -6.653 7.183 4.243 1.00 72.25 C ATOM 0 H VAL A 13 -7.003 6.254 1.713 1.00 10.14 H new ATOM 0 HA VAL A 13 -5.967 8.852 2.181 1.00 51.25 H new ATOM 0 HB VAL A 13 -5.106 6.123 3.232 1.00 52.14 H new ATOM 0 HG11 VAL A 13 -4.076 7.381 5.081 1.00 32.44 H new ATOM 0 HG12 VAL A 13 -3.339 7.787 3.513 1.00 32.44 H new ATOM 0 HG13 VAL A 13 -4.495 8.908 4.270 1.00 32.44 H new ATOM 0 HG21 VAL A 13 -6.452 6.714 5.206 1.00 72.25 H new ATOM 0 HG22 VAL A 13 -6.969 8.214 4.400 1.00 72.25 H new ATOM 0 HG23 VAL A 13 -7.444 6.635 3.730 1.00 72.25 H new ATOM 188 N ALA A 14 -4.076 6.680 0.575 1.00 31.23 N ATOM 189 CA ALA A 14 -2.873 6.538 -0.236 1.00 64.40 C ATOM 190 C ALA A 14 -2.771 7.660 -1.264 1.00 1.13 C ATOM 191 O ALA A 14 -1.674 8.090 -1.621 1.00 2.11 O ATOM 192 CB ALA A 14 -2.857 5.184 -0.925 1.00 33.04 C ATOM 0 H ALA A 14 -4.667 5.849 0.600 1.00 31.23 H new ATOM 0 HA ALA A 14 -2.008 6.605 0.424 1.00 64.40 H new ATOM 0 HB1 ALA A 14 -1.953 5.093 -1.527 1.00 33.04 H new ATOM 0 HB2 ALA A 14 -2.875 4.394 -0.175 1.00 33.04 H new ATOM 0 HB3 ALA A 14 -3.732 5.093 -1.569 1.00 33.04 H new ATOM 198 N TYR A 15 -3.919 8.128 -1.739 1.00 34.44 N ATOM 199 CA TYR A 15 -3.959 9.197 -2.730 1.00 53.31 C ATOM 200 C TYR A 15 -3.602 10.538 -2.098 1.00 12.42 C ATOM 201 O TYR A 15 -3.065 11.425 -2.763 1.00 52.10 O ATOM 202 CB TYR A 15 -5.347 9.276 -3.371 1.00 1.11 C ATOM 203 CG TYR A 15 -5.489 10.403 -4.369 1.00 1.14 C ATOM 204 CD1 TYR A 15 -5.025 10.267 -5.671 1.00 10.31 C ATOM 205 CD2 TYR A 15 -6.088 11.604 -4.008 1.00 13.01 C ATOM 206 CE1 TYR A 15 -5.153 11.295 -6.586 1.00 34.30 C ATOM 207 CE2 TYR A 15 -6.221 12.635 -4.917 1.00 31.01 C ATOM 208 CZ TYR A 15 -5.751 12.476 -6.203 1.00 5.21 C ATOM 209 OH TYR A 15 -5.882 13.503 -7.112 1.00 71.30 O ATOM 0 H TYR A 15 -4.836 7.784 -1.454 1.00 34.44 H new ATOM 0 HA TYR A 15 -3.222 8.971 -3.501 1.00 53.31 H new ATOM 0 HB2 TYR A 15 -5.562 8.331 -3.870 1.00 1.11 H new ATOM 0 HB3 TYR A 15 -6.094 9.400 -2.587 1.00 1.11 H new ATOM 0 HD1 TYR A 15 -4.556 9.342 -5.974 1.00 10.31 H new ATOM 0 HD2 TYR A 15 -6.455 11.733 -3.001 1.00 13.01 H new ATOM 0 HE1 TYR A 15 -4.787 11.173 -7.595 1.00 34.30 H new ATOM 0 HE2 TYR A 15 -6.691 13.561 -4.622 1.00 31.01 H new ATOM 0 HH TYR A 15 -6.326 14.264 -6.684 1.00 71.30 H new ATOM 219 N TRP A 16 -3.902 10.679 -0.813 1.00 14.21 N ATOM 220 CA TRP A 16 -3.612 11.911 -0.089 1.00 3.13 C ATOM 221 C TRP A 16 -2.137 11.984 0.292 1.00 33.53 C ATOM 222 O TRP A 16 -1.497 13.024 0.136 1.00 51.02 O ATOM 223 CB TRP A 16 -4.481 12.007 1.165 1.00 63.30 C ATOM 224 CG TRP A 16 -5.823 12.628 0.912 1.00 51.35 C ATOM 225 CD1 TRP A 16 -6.994 11.972 0.659 1.00 61.35 C ATOM 226 CD2 TRP A 16 -6.128 14.027 0.886 1.00 11.21 C ATOM 227 NE1 TRP A 16 -8.010 12.878 0.478 1.00 74.34 N ATOM 228 CE2 TRP A 16 -7.506 14.146 0.612 1.00 14.53 C ATOM 229 CE3 TRP A 16 -5.376 15.188 1.068 1.00 64.53 C ATOM 230 CZ2 TRP A 16 -8.141 15.382 0.516 1.00 73.22 C ATOM 231 CZ3 TRP A 16 -6.007 16.414 0.972 1.00 13.22 C ATOM 232 CH2 TRP A 16 -7.378 16.503 0.699 1.00 10.21 C ATOM 0 H TRP A 16 -4.347 9.954 -0.250 1.00 14.21 H new ATOM 0 HA TRP A 16 -3.841 12.751 -0.745 1.00 3.13 H new ATOM 0 HB2 TRP A 16 -4.623 11.008 1.577 1.00 63.30 H new ATOM 0 HB3 TRP A 16 -3.954 12.592 1.919 1.00 63.30 H new ATOM 0 HD1 TRP A 16 -7.105 10.899 0.609 1.00 61.35 H new ATOM 0 HE1 TRP A 16 -8.982 12.645 0.276 1.00 74.34 H new ATOM 0 HE3 TRP A 16 -4.319 15.130 1.280 1.00 64.53 H new ATOM 0 HZ2 TRP A 16 -9.198 15.453 0.305 1.00 73.22 H new ATOM 0 HZ3 TRP A 16 -5.433 17.319 1.110 1.00 13.22 H new ATOM 0 HH2 TRP A 16 -7.842 17.476 0.632 1.00 10.21 H new ATOM 243 N VAL A 17 -1.604 10.875 0.792 1.00 53.40 N ATOM 244 CA VAL A 17 -0.204 10.813 1.193 1.00 45.32 C ATOM 245 C VAL A 17 0.721 10.927 -0.014 1.00 10.34 C ATOM 246 O VAL A 17 1.801 11.510 0.069 1.00 54.32 O ATOM 247 CB VAL A 17 0.107 9.506 1.946 1.00 21.20 C ATOM 248 CG1 VAL A 17 -0.169 8.302 1.058 1.00 40.24 C ATOM 249 CG2 VAL A 17 1.549 9.502 2.431 1.00 20.03 C ATOM 0 H VAL A 17 -2.121 10.006 0.929 1.00 53.40 H new ATOM 0 HA VAL A 17 -0.029 11.657 1.860 1.00 45.32 H new ATOM 0 HB VAL A 17 -0.545 9.443 2.817 1.00 21.20 H new ATOM 0 HG11 VAL A 17 0.056 7.387 1.606 1.00 40.24 H new ATOM 0 HG12 VAL A 17 -1.218 8.300 0.764 1.00 40.24 H new ATOM 0 HG13 VAL A 17 0.457 8.355 0.168 1.00 40.24 H new ATOM 0 HG21 VAL A 17 1.752 8.571 2.961 1.00 20.03 H new ATOM 0 HG22 VAL A 17 2.220 9.587 1.577 1.00 20.03 H new ATOM 0 HG23 VAL A 17 1.709 10.345 3.103 1.00 20.03 H new ATOM 259 N GLY A 18 0.287 10.363 -1.138 1.00 4.53 N ATOM 260 CA GLY A 18 1.087 10.410 -2.348 1.00 51.35 C ATOM 261 C GLY A 18 1.212 11.814 -2.906 1.00 41.10 C ATOM 262 O GLY A 18 2.291 12.229 -3.329 1.00 24.04 O ATOM 0 H GLY A 18 -0.604 9.875 -1.232 1.00 4.53 H new ATOM 0 HA2 GLY A 18 2.081 10.016 -2.138 1.00 51.35 H new ATOM 0 HA3 GLY A 18 0.640 9.761 -3.101 1.00 51.35 H new ATOM 266 N LYS A 19 0.104 12.549 -2.908 1.00 73.10 N ATOM 267 CA LYS A 19 0.093 13.914 -3.418 1.00 5.14 C ATOM 268 C LYS A 19 0.804 14.861 -2.456 1.00 2.44 C ATOM 269 O LYS A 19 1.431 15.833 -2.878 1.00 34.25 O ATOM 270 CB LYS A 19 -1.347 14.385 -3.641 1.00 23.25 C ATOM 271 CG LYS A 19 -2.170 14.446 -2.366 1.00 0.45 C ATOM 272 CD LYS A 19 -3.543 15.049 -2.618 1.00 22.11 C ATOM 273 CE LYS A 19 -3.690 16.403 -1.940 1.00 74.35 C ATOM 274 NZ LYS A 19 -4.786 17.211 -2.543 1.00 15.20 N ATOM 0 H LYS A 19 -0.798 12.221 -2.562 1.00 73.10 H new ATOM 0 HA LYS A 19 0.625 13.924 -4.369 1.00 5.14 H new ATOM 0 HB2 LYS A 19 -1.330 15.373 -4.101 1.00 23.25 H new ATOM 0 HB3 LYS A 19 -1.835 13.713 -4.347 1.00 23.25 H new ATOM 0 HG2 LYS A 19 -2.282 13.442 -1.955 1.00 0.45 H new ATOM 0 HG3 LYS A 19 -1.642 15.039 -1.619 1.00 0.45 H new ATOM 0 HD2 LYS A 19 -3.702 15.159 -3.691 1.00 22.11 H new ATOM 0 HD3 LYS A 19 -4.313 14.371 -2.249 1.00 22.11 H new ATOM 0 HE2 LYS A 19 -3.889 16.257 -0.878 1.00 74.35 H new ATOM 0 HE3 LYS A 19 -2.751 16.951 -2.017 1.00 74.35 H new ATOM 0 HZ1 LYS A 19 -4.853 18.126 -2.053 1.00 15.20 H new ATOM 0 HZ2 LYS A 19 -4.585 17.372 -3.551 1.00 15.20 H new ATOM 0 HZ3 LYS A 19 -5.687 16.700 -2.447 1.00 15.20 H new ATOM 288 N ALA A 20 0.706 14.567 -1.164 1.00 32.11 N ATOM 289 CA ALA A 20 1.344 15.392 -0.144 1.00 11.00 C ATOM 290 C ALA A 20 2.860 15.240 -0.187 1.00 74.25 C ATOM 291 O ALA A 20 3.596 16.167 0.158 1.00 2.22 O ATOM 292 CB ALA A 20 0.813 15.028 1.235 1.00 42.04 C ATOM 0 H ALA A 20 0.192 13.765 -0.799 1.00 32.11 H new ATOM 0 HA ALA A 20 1.104 16.435 -0.350 1.00 11.00 H new ATOM 0 HB1 ALA A 20 1.297 15.651 1.987 1.00 42.04 H new ATOM 0 HB2 ALA A 20 -0.264 15.193 1.265 1.00 42.04 H new ATOM 0 HB3 ALA A 20 1.025 13.979 1.441 1.00 42.04 H new ATOM 298 N LEU A 21 3.321 14.069 -0.609 1.00 42.45 N ATOM 299 CA LEU A 21 4.753 13.795 -0.695 1.00 24.13 C ATOM 300 C LEU A 21 5.385 14.570 -1.846 1.00 63.21 C ATOM 301 O LEU A 21 6.572 14.894 -1.813 1.00 42.41 O ATOM 302 CB LEU A 21 4.995 12.298 -0.880 1.00 4.21 C ATOM 303 CG LEU A 21 6.001 11.659 0.078 1.00 14.41 C ATOM 304 CD1 LEU A 21 5.359 10.507 0.836 1.00 3.33 C ATOM 305 CD2 LEU A 21 7.231 11.181 -0.680 1.00 70.32 C ATOM 0 H LEU A 21 2.725 13.293 -0.897 1.00 42.45 H new ATOM 0 HA LEU A 21 5.218 14.119 0.236 1.00 24.13 H new ATOM 0 HB2 LEU A 21 4.042 11.780 -0.773 1.00 4.21 H new ATOM 0 HB3 LEU A 21 5.337 12.129 -1.901 1.00 4.21 H new ATOM 0 HG LEU A 21 6.314 12.413 0.800 1.00 14.41 H new ATOM 0 HD11 LEU A 21 6.090 10.065 1.513 1.00 3.33 H new ATOM 0 HD12 LEU A 21 4.510 10.878 1.411 1.00 3.33 H new ATOM 0 HD13 LEU A 21 5.016 9.752 0.128 1.00 3.33 H new ATOM 0 HD21 LEU A 21 7.936 10.729 0.018 1.00 70.32 H new ATOM 0 HD22 LEU A 21 6.935 10.443 -1.425 1.00 70.32 H new ATOM 0 HD23 LEU A 21 7.705 12.028 -1.176 1.00 70.32 H new ATOM 317 N GLY A 22 4.584 14.869 -2.863 1.00 30.44 N ATOM 318 CA GLY A 22 5.083 15.607 -4.010 1.00 63.13 C ATOM 319 C GLY A 22 4.708 14.955 -5.326 1.00 25.33 C ATOM 320 O GLY A 22 3.578 15.093 -5.795 1.00 41.11 O ATOM 0 H GLY A 22 3.598 14.614 -2.914 1.00 30.44 H new ATOM 0 HA2 GLY A 22 4.687 16.622 -3.985 1.00 63.13 H new ATOM 0 HA3 GLY A 22 6.168 15.686 -3.943 1.00 63.13 H new