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 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= 0.936 (180deg=0.784) USER MOD ----------------------------------------------------------------- ATOM 22 N TRP A 3 -21.945 2.467 6.196 1.00 21.33 N ATOM 23 CA TRP A 3 -20.646 1.911 5.837 1.00 12.33 C ATOM 24 C TRP A 3 -20.396 2.036 4.339 1.00 12.42 C ATOM 25 O TRP A 3 -19.248 2.086 3.893 1.00 74.44 O ATOM 26 CB TRP A 3 -20.564 0.444 6.262 1.00 21.13 C ATOM 27 CG TRP A 3 -20.587 0.253 7.748 1.00 73.00 C ATOM 28 CD1 TRP A 3 -21.633 -0.203 8.499 1.00 61.42 C ATOM 29 CD2 TRP A 3 -19.517 0.513 8.661 1.00 60.35 C ATOM 30 NE1 TRP A 3 -21.278 -0.240 9.826 1.00 30.41 N ATOM 31 CE2 TRP A 3 -19.984 0.193 9.952 1.00 42.02 C ATOM 32 CE3 TRP A 3 -18.209 0.982 8.517 1.00 64.24 C ATOM 33 CZ2 TRP A 3 -19.188 0.331 11.087 1.00 4.32 C ATOM 34 CZ3 TRP A 3 -17.421 1.120 9.644 1.00 23.24 C ATOM 35 CH2 TRP A 3 -17.911 0.793 10.915 1.00 31.45 C ATOM 0 HA TRP A 3 -19.877 2.478 6.361 1.00 12.33 H new ATOM 0 HB2 TRP A 3 -21.398 -0.102 5.820 1.00 21.13 H new ATOM 0 HB3 TRP A 3 -19.649 0.008 5.861 1.00 21.13 H new ATOM 0 HD1 TRP A 3 -22.597 -0.492 8.107 1.00 61.42 H new ATOM 0 HE1 TRP A 3 -21.880 -0.541 10.593 1.00 30.41 H new ATOM 0 HE3 TRP A 3 -17.820 1.233 7.541 1.00 64.24 H new ATOM 0 HZ2 TRP A 3 -19.565 0.082 12.068 1.00 4.32 H new ATOM 0 HZ3 TRP A 3 -16.410 1.486 9.543 1.00 23.24 H new ATOM 0 HH2 TRP A 3 -17.269 0.908 11.776 1.00 31.45 H new ATOM 46 N ASP A 4 -21.476 2.082 3.565 1.00 63.02 N ATOM 47 CA ASP A 4 -21.370 2.201 2.115 1.00 52.01 C ATOM 48 C ASP A 4 -20.969 3.618 1.713 1.00 62.54 C ATOM 49 O ASP A 4 -20.122 3.809 0.843 1.00 62.34 O ATOM 50 CB ASP A 4 -22.698 1.826 1.454 1.00 22.42 C ATOM 51 CG ASP A 4 -22.817 0.338 1.197 1.00 60.33 C ATOM 52 OD1 ASP A 4 -22.599 -0.447 2.143 1.00 13.31 O ATOM 53 OD2 ASP A 4 -23.129 -0.042 0.049 1.00 41.13 O ATOM 0 H ASP A 4 -22.432 2.039 3.917 1.00 63.02 H new ATOM 0 HA ASP A 4 -20.596 1.514 1.774 1.00 52.01 H new ATOM 0 HB2 ASP A 4 -23.521 2.149 2.091 1.00 22.42 H new ATOM 0 HB3 ASP A 4 -22.795 2.364 0.511 1.00 22.42 H new ATOM 59 N ASP A 5 -21.587 4.606 2.353 1.00 20.13 N ATOM 60 CA ASP A 5 -21.295 6.004 2.062 1.00 42.40 C ATOM 61 C ASP A 5 -20.007 6.444 2.748 1.00 52.43 C ATOM 62 O ASP A 5 -19.170 7.120 2.147 1.00 32.52 O ATOM 63 CB ASP A 5 -22.455 6.893 2.512 1.00 72.31 C ATOM 64 CG ASP A 5 -22.866 7.892 1.446 1.00 52.34 C ATOM 65 OD1 ASP A 5 -23.906 7.669 0.792 1.00 55.11 O ATOM 66 OD2 ASP A 5 -22.146 8.896 1.268 1.00 51.12 O ATOM 0 H ASP A 5 -22.292 4.464 3.076 1.00 20.13 H new ATOM 0 HA ASP A 5 -21.165 6.106 0.985 1.00 42.40 H new ATOM 0 HB2 ASP A 5 -23.310 6.268 2.769 1.00 72.31 H new ATOM 0 HB3 ASP A 5 -22.169 7.429 3.417 1.00 72.31 H new ATOM 72 N ILE A 6 -19.851 6.056 4.011 1.00 70.42 N ATOM 73 CA ILE A 6 -18.665 6.411 4.779 1.00 3.10 C ATOM 74 C ILE A 6 -17.463 5.573 4.353 1.00 32.11 C ATOM 75 O ILE A 6 -16.408 6.106 4.015 1.00 54.14 O ATOM 76 CB ILE A 6 -18.896 6.227 6.290 1.00 31.23 C ATOM 77 CG1 ILE A 6 -20.045 7.120 6.764 1.00 50.13 C ATOM 78 CG2 ILE A 6 -17.622 6.538 7.062 1.00 72.02 C ATOM 79 CD1 ILE A 6 -20.451 6.871 8.200 1.00 32.31 C ATOM 0 H ILE A 6 -20.532 5.496 4.523 1.00 70.42 H new ATOM 0 HA ILE A 6 -18.462 7.463 4.577 1.00 3.10 H new ATOM 0 HB ILE A 6 -19.167 5.188 6.478 1.00 31.23 H new ATOM 0 HG12 ILE A 6 -19.752 8.164 6.654 1.00 50.13 H new ATOM 0 HG13 ILE A 6 -20.908 6.961 6.118 1.00 50.13 H new ATOM 0 HG21 ILE A 6 -17.801 6.403 8.129 1.00 72.02 H new ATOM 0 HG22 ILE A 6 -16.828 5.865 6.740 1.00 72.02 H new ATOM 0 HG23 ILE A 6 -17.324 7.569 6.871 1.00 72.02 H new ATOM 0 HD11 ILE A 6 -21.270 7.539 8.468 1.00 32.31 H new ATOM 0 HD12 ILE A 6 -20.775 5.836 8.312 1.00 32.31 H new ATOM 0 HD13 ILE A 6 -19.601 7.058 8.856 1.00 32.31 H new ATOM 91 N GLY A 7 -17.635 4.253 4.372 1.00 2.04 N ATOM 92 CA GLY A 7 -16.559 3.362 3.985 1.00 64.11 C ATOM 93 C GLY A 7 -15.987 3.697 2.620 1.00 71.40 C ATOM 94 O GLY A 7 -14.818 3.434 2.349 1.00 4.42 O ATOM 0 H GLY A 7 -18.499 3.787 4.648 1.00 2.04 H new ATOM 0 HA2 GLY A 7 -15.765 3.412 4.730 1.00 64.11 H new ATOM 0 HA3 GLY A 7 -16.926 2.336 3.979 1.00 64.11 H new ATOM 98 N GLN A 8 -16.817 4.283 1.762 1.00 4.23 N ATOM 99 CA GLN A 8 -16.389 4.653 0.419 1.00 65.52 C ATOM 100 C GLN A 8 -15.227 5.644 0.471 1.00 11.22 C ATOM 101 O GLN A 8 -14.415 5.710 -0.449 1.00 33.33 O ATOM 102 CB GLN A 8 -17.554 5.259 -0.363 1.00 31.25 C ATOM 103 CG GLN A 8 -17.946 4.453 -1.592 1.00 11.53 C ATOM 104 CD GLN A 8 -17.326 4.993 -2.865 1.00 20.40 C ATOM 105 OE1 GLN A 8 -17.976 5.700 -3.637 1.00 42.03 O ATOM 106 NE2 GLN A 8 -16.059 4.663 -3.093 1.00 70.40 N ATOM 0 H GLN A 8 -17.788 4.511 1.974 1.00 4.23 H new ATOM 0 HA GLN A 8 -16.051 3.749 -0.088 1.00 65.52 H new ATOM 0 HB2 GLN A 8 -18.418 5.344 0.296 1.00 31.25 H new ATOM 0 HB3 GLN A 8 -17.287 6.270 -0.671 1.00 31.25 H new ATOM 0 HG2 GLN A 8 -17.640 3.416 -1.455 1.00 11.53 H new ATOM 0 HG3 GLN A 8 -19.031 4.454 -1.692 1.00 11.53 H new ATOM 0 HE21 GLN A 8 -15.557 4.075 -2.427 1.00 70.40 H new ATOM 0 HE22 GLN A 8 -15.588 4.998 -3.934 1.00 70.40 H new ATOM 115 N GLY A 9 -15.160 6.410 1.556 1.00 4.44 N ATOM 116 CA GLY A 9 -14.097 7.386 1.707 1.00 54.43 C ATOM 117 C GLY A 9 -12.888 6.819 2.424 1.00 44.50 C ATOM 118 O GLY A 9 -11.800 6.741 1.853 1.00 45.11 O ATOM 0 H GLY A 9 -15.822 6.372 2.331 1.00 4.44 H new ATOM 0 HA2 GLY A 9 -13.796 7.746 0.723 1.00 54.43 H new ATOM 0 HA3 GLY A 9 -14.474 8.246 2.260 1.00 54.43 H new ATOM 122 N ILE A 10 -13.077 6.424 3.678 1.00 70.30 N ATOM 123 CA ILE A 10 -11.992 5.861 4.474 1.00 10.24 C ATOM 124 C ILE A 10 -11.309 4.713 3.739 1.00 10.21 C ATOM 125 O ILE A 10 -10.122 4.457 3.931 1.00 41.34 O ATOM 126 CB ILE A 10 -12.498 5.356 5.837 1.00 51.44 C ATOM 127 CG1 ILE A 10 -11.318 4.970 6.732 1.00 51.32 C ATOM 128 CG2 ILE A 10 -13.434 4.172 5.649 1.00 21.23 C ATOM 129 CD1 ILE A 10 -11.719 4.648 8.155 1.00 41.54 C ATOM 0 H ILE A 10 -13.971 6.483 4.165 1.00 70.30 H new ATOM 0 HA ILE A 10 -11.272 6.663 4.638 1.00 10.24 H new ATOM 0 HB ILE A 10 -13.052 6.160 6.322 1.00 51.44 H new ATOM 0 HG12 ILE A 10 -10.813 4.106 6.301 1.00 51.32 H new ATOM 0 HG13 ILE A 10 -10.597 5.788 6.742 1.00 51.32 H new ATOM 0 HG21 ILE A 10 -13.783 3.826 6.622 1.00 21.23 H new ATOM 0 HG22 ILE A 10 -14.288 4.476 5.044 1.00 21.23 H new ATOM 0 HG23 ILE A 10 -12.902 3.364 5.146 1.00 21.23 H new ATOM 0 HD11 ILE A 10 -10.833 4.383 8.732 1.00 41.54 H new ATOM 0 HD12 ILE A 10 -12.197 5.518 8.604 1.00 41.54 H new ATOM 0 HD13 ILE A 10 -12.416 3.810 8.156 1.00 41.54 H new ATOM 141 N GLY A 11 -12.070 4.023 2.894 1.00 64.50 N ATOM 142 CA GLY A 11 -11.521 2.910 2.141 1.00 24.01 C ATOM 143 C GLY A 11 -10.428 3.340 1.182 1.00 61.22 C ATOM 144 O GLY A 11 -9.332 2.779 1.187 1.00 31.22 O ATOM 0 H GLY A 11 -13.056 4.215 2.718 1.00 64.50 H new ATOM 0 HA2 GLY A 11 -11.121 2.169 2.833 1.00 24.01 H new ATOM 0 HA3 GLY A 11 -12.321 2.425 1.581 1.00 24.01 H new ATOM 148 N ARG A 12 -10.726 4.340 0.359 1.00 33.54 N ATOM 149 CA ARG A 12 -9.763 4.845 -0.612 1.00 55.25 C ATOM 150 C ARG A 12 -8.727 5.740 0.064 1.00 73.33 C ATOM 151 O ARG A 12 -7.568 5.785 -0.345 1.00 33.23 O ATOM 152 CB ARG A 12 -10.479 5.620 -1.718 1.00 4.42 C ATOM 153 CG ARG A 12 -11.636 4.859 -2.344 1.00 52.20 C ATOM 154 CD ARG A 12 -11.619 4.969 -3.861 1.00 41.21 C ATOM 155 NE ARG A 12 -12.178 6.236 -4.325 1.00 41.14 N ATOM 156 CZ ARG A 12 -12.234 6.588 -5.605 1.00 61.32 C ATOM 157 NH1 ARG A 12 -11.770 5.773 -6.542 1.00 32.01 N ATOM 158 NH2 ARG A 12 -12.758 7.760 -5.949 1.00 55.43 N ATOM 0 H ARG A 12 -11.628 4.817 0.345 1.00 33.54 H new ATOM 0 HA ARG A 12 -9.248 3.991 -1.052 1.00 55.25 H new ATOM 0 HB2 ARG A 12 -10.852 6.559 -1.309 1.00 4.42 H new ATOM 0 HB3 ARG A 12 -9.759 5.875 -2.496 1.00 4.42 H new ATOM 0 HG2 ARG A 12 -11.582 3.810 -2.054 1.00 52.20 H new ATOM 0 HG3 ARG A 12 -12.579 5.248 -1.960 1.00 52.20 H new ATOM 0 HD2 ARG A 12 -10.594 4.872 -4.220 1.00 41.21 H new ATOM 0 HD3 ARG A 12 -12.187 4.144 -4.291 1.00 41.21 H new ATOM 0 HE ARG A 12 -12.545 6.885 -3.629 1.00 41.14 H new ATOM 0 HH11 ARG A 12 -11.368 4.872 -6.281 1.00 32.01 H new ATOM 0 HH12 ARG A 12 -11.815 6.047 -7.524 1.00 32.01 H new ATOM 0 HH21 ARG A 12 -13.117 8.389 -5.231 1.00 55.43 H new ATOM 0 HH22 ARG A 12 -12.801 8.031 -6.931 1.00 55.43 H new ATOM 172 N VAL A 13 -9.157 6.451 1.102 1.00 4.11 N ATOM 173 CA VAL A 13 -8.269 7.347 1.835 1.00 44.53 C ATOM 174 C VAL A 13 -7.227 6.559 2.624 1.00 20.13 C ATOM 175 O VAL A 13 -6.061 6.947 2.689 1.00 62.11 O ATOM 176 CB VAL A 13 -9.056 8.250 2.803 1.00 5.54 C ATOM 177 CG1 VAL A 13 -8.110 9.152 3.581 1.00 4.51 C ATOM 178 CG2 VAL A 13 -10.086 9.073 2.044 1.00 13.23 C ATOM 0 H VAL A 13 -10.114 6.424 1.454 1.00 4.11 H new ATOM 0 HA VAL A 13 -7.767 7.972 1.096 1.00 44.53 H new ATOM 0 HB VAL A 13 -9.584 7.616 3.516 1.00 5.54 H new ATOM 0 HG11 VAL A 13 -8.684 9.783 4.260 1.00 4.51 H new ATOM 0 HG12 VAL A 13 -7.414 8.540 4.155 1.00 4.51 H new ATOM 0 HG13 VAL A 13 -7.553 9.780 2.886 1.00 4.51 H new ATOM 0 HG21 VAL A 13 -10.633 9.705 2.743 1.00 13.23 H new ATOM 0 HG22 VAL A 13 -9.581 9.698 1.308 1.00 13.23 H new ATOM 0 HG23 VAL A 13 -10.783 8.406 1.537 1.00 13.23 H new ATOM 188 N ALA A 14 -7.658 5.455 3.223 1.00 61.44 N ATOM 189 CA ALA A 14 -6.763 4.614 4.007 1.00 51.40 C ATOM 190 C ALA A 14 -5.525 4.231 3.202 1.00 10.32 C ATOM 191 O ALA A 14 -4.436 4.075 3.757 1.00 1.43 O ATOM 192 CB ALA A 14 -7.492 3.365 4.482 1.00 23.31 C ATOM 0 H ALA A 14 -8.621 5.122 3.181 1.00 61.44 H new ATOM 0 HA ALA A 14 -6.438 5.185 4.877 1.00 51.40 H new ATOM 0 HB1 ALA A 14 -6.811 2.746 5.066 1.00 23.31 H new ATOM 0 HB2 ALA A 14 -8.342 3.653 5.101 1.00 23.31 H new ATOM 0 HB3 ALA A 14 -7.846 2.800 3.620 1.00 23.31 H new ATOM 198 N TYR A 15 -5.699 4.078 1.895 1.00 62.21 N ATOM 199 CA TYR A 15 -4.597 3.711 1.014 1.00 53.50 C ATOM 200 C TYR A 15 -3.631 4.879 0.833 1.00 14.33 C ATOM 201 O TYR A 15 -2.430 4.682 0.649 1.00 72.13 O ATOM 202 CB TYR A 15 -5.131 3.260 -0.346 1.00 61.15 C ATOM 203 CG TYR A 15 -4.045 2.888 -1.331 1.00 50.34 C ATOM 204 CD1 TYR A 15 -3.149 1.863 -1.052 1.00 35.14 C ATOM 205 CD2 TYR A 15 -3.914 3.562 -2.539 1.00 71.03 C ATOM 206 CE1 TYR A 15 -2.156 1.520 -1.948 1.00 42.10 C ATOM 207 CE2 TYR A 15 -2.924 3.226 -3.442 1.00 62.03 C ATOM 208 CZ TYR A 15 -2.048 2.202 -3.141 1.00 44.22 C ATOM 209 OH TYR A 15 -1.059 1.862 -4.037 1.00 62.40 O ATOM 0 H TYR A 15 -6.594 4.203 1.421 1.00 62.21 H new ATOM 0 HA TYR A 15 -4.056 2.885 1.476 1.00 53.50 H new ATOM 0 HB2 TYR A 15 -5.789 2.403 -0.202 1.00 61.15 H new ATOM 0 HB3 TYR A 15 -5.738 4.059 -0.772 1.00 61.15 H new ATOM 0 HD1 TYR A 15 -3.231 1.326 -0.119 1.00 35.14 H new ATOM 0 HD2 TYR A 15 -4.598 4.363 -2.776 1.00 71.03 H new ATOM 0 HE1 TYR A 15 -1.467 0.721 -1.715 1.00 42.10 H new ATOM 0 HE2 TYR A 15 -2.836 3.760 -4.376 1.00 62.03 H new ATOM 0 HH TYR A 15 -1.122 2.438 -4.827 1.00 62.40 H new ATOM 219 N TRP A 16 -4.166 6.094 0.888 1.00 22.45 N ATOM 220 CA TRP A 16 -3.352 7.294 0.730 1.00 33.42 C ATOM 221 C TRP A 16 -2.555 7.581 1.997 1.00 71.42 C ATOM 222 O TRP A 16 -1.365 7.894 1.935 1.00 52.23 O ATOM 223 CB TRP A 16 -4.238 8.493 0.388 1.00 72.23 C ATOM 224 CG TRP A 16 -4.541 8.610 -1.075 1.00 42.10 C ATOM 225 CD1 TRP A 16 -5.638 8.125 -1.727 1.00 12.25 C ATOM 226 CD2 TRP A 16 -3.733 9.253 -2.068 1.00 10.03 C ATOM 227 NE1 TRP A 16 -5.562 8.426 -3.065 1.00 64.41 N ATOM 228 CE2 TRP A 16 -4.403 9.118 -3.300 1.00 14.00 C ATOM 229 CE3 TRP A 16 -2.510 9.929 -2.037 1.00 15.24 C ATOM 230 CZ2 TRP A 16 -3.890 9.635 -4.487 1.00 0.10 C ATOM 231 CZ3 TRP A 16 -2.002 10.441 -3.216 1.00 53.34 C ATOM 232 CH2 TRP A 16 -2.691 10.292 -4.426 1.00 44.22 C ATOM 0 H TRP A 16 -5.158 6.274 1.041 1.00 22.45 H new ATOM 0 HA TRP A 16 -2.651 7.123 -0.087 1.00 33.42 H new ATOM 0 HB2 TRP A 16 -5.174 8.413 0.940 1.00 72.23 H new ATOM 0 HB3 TRP A 16 -3.747 9.406 0.724 1.00 72.23 H new ATOM 0 HD1 TRP A 16 -6.447 7.584 -1.259 1.00 12.25 H new ATOM 0 HE1 TRP A 16 -6.256 8.175 -3.769 1.00 64.41 H new ATOM 0 HE3 TRP A 16 -1.972 10.049 -1.108 1.00 15.24 H new ATOM 0 HZ2 TRP A 16 -4.419 9.522 -5.422 1.00 0.10 H new ATOM 0 HZ3 TRP A 16 -1.058 10.965 -3.204 1.00 53.34 H new ATOM 0 HH2 TRP A 16 -2.267 10.704 -5.330 1.00 44.22 H new ATOM 243 N VAL A 17 -3.215 7.473 3.145 1.00 34.23 N ATOM 244 CA VAL A 17 -2.567 7.719 4.427 1.00 42.14 C ATOM 245 C VAL A 17 -1.518 6.654 4.726 1.00 52.22 C ATOM 246 O VAL A 17 -0.481 6.939 5.323 1.00 52.25 O ATOM 247 CB VAL A 17 -3.590 7.753 5.577 1.00 25.44 C ATOM 248 CG1 VAL A 17 -4.321 6.422 5.681 1.00 21.34 C ATOM 249 CG2 VAL A 17 -2.905 8.097 6.891 1.00 0.43 C ATOM 0 H VAL A 17 -4.200 7.216 3.213 1.00 34.23 H new ATOM 0 HA VAL A 17 -2.082 8.692 4.354 1.00 42.14 H new ATOM 0 HB VAL A 17 -4.325 8.529 5.363 1.00 25.44 H new ATOM 0 HG11 VAL A 17 -5.040 6.465 6.499 1.00 21.34 H new ATOM 0 HG12 VAL A 17 -4.846 6.221 4.747 1.00 21.34 H new ATOM 0 HG13 VAL A 17 -3.602 5.626 5.871 1.00 21.34 H new ATOM 0 HG21 VAL A 17 -3.644 8.116 7.692 1.00 0.43 H new ATOM 0 HG22 VAL A 17 -2.147 7.346 7.114 1.00 0.43 H new ATOM 0 HG23 VAL A 17 -2.432 9.076 6.810 1.00 0.43 H new ATOM 259 N GLY A 18 -1.794 5.422 4.305 1.00 55.11 N ATOM 260 CA GLY A 18 -0.866 4.333 4.536 1.00 53.30 C ATOM 261 C GLY A 18 0.438 4.512 3.784 1.00 15.12 C ATOM 262 O GLY A 18 1.517 4.285 4.331 1.00 13.00 O ATOM 0 H GLY A 18 -2.645 5.161 3.808 1.00 55.11 H new ATOM 0 HA2 GLY A 18 -0.659 4.257 5.603 1.00 53.30 H new ATOM 0 HA3 GLY A 18 -1.330 3.394 4.234 1.00 53.30 H new ATOM 266 N LYS A 19 0.340 4.920 2.523 1.00 24.42 N ATOM 267 CA LYS A 19 1.518 5.130 1.692 1.00 65.12 C ATOM 268 C LYS A 19 2.267 6.391 2.117 1.00 55.51 C ATOM 269 O LYS A 19 3.492 6.457 2.022 1.00 41.10 O ATOM 270 CB LYS A 19 1.118 5.234 0.219 1.00 1.03 C ATOM 271 CG LYS A 19 0.196 6.405 -0.078 1.00 51.10 C ATOM 272 CD LYS A 19 -0.043 6.559 -1.571 1.00 34.52 C ATOM 273 CE LYS A 19 -1.172 5.661 -2.052 1.00 62.24 C ATOM 274 NZ LYS A 19 -1.655 6.054 -3.405 1.00 30.23 N ATOM 0 H LYS A 19 -0.545 5.112 2.054 1.00 24.42 H new ATOM 0 HA LYS A 19 2.180 4.274 1.822 1.00 65.12 H new ATOM 0 HB2 LYS A 19 2.018 5.328 -0.388 1.00 1.03 H new ATOM 0 HB3 LYS A 19 0.626 4.309 -0.082 1.00 1.03 H new ATOM 0 HG2 LYS A 19 -0.757 6.258 0.431 1.00 51.10 H new ATOM 0 HG3 LYS A 19 0.631 7.322 0.319 1.00 51.10 H new ATOM 0 HD2 LYS A 19 -0.282 7.598 -1.797 1.00 34.52 H new ATOM 0 HD3 LYS A 19 0.871 6.318 -2.113 1.00 34.52 H new ATOM 0 HE2 LYS A 19 -0.829 4.627 -2.075 1.00 62.24 H new ATOM 0 HE3 LYS A 19 -1.999 5.706 -1.344 1.00 62.24 H new ATOM 0 HZ1 LYS A 19 -2.218 5.280 -3.811 1.00 30.23 H new ATOM 0 HZ2 LYS A 19 -2.244 6.908 -3.329 1.00 30.23 H new ATOM 0 HZ3 LYS A 19 -0.840 6.249 -4.021 1.00 30.23 H new ATOM 288 N ALA A 20 1.523 7.385 2.587 1.00 74.50 N ATOM 289 CA ALA A 20 2.115 8.639 3.030 1.00 62.43 C ATOM 290 C ALA A 20 2.860 8.460 4.350 1.00 21.33 C ATOM 291 O ALA A 20 3.869 9.122 4.601 1.00 33.24 O ATOM 292 CB ALA A 20 1.043 9.711 3.170 1.00 51.14 C ATOM 0 H ALA A 20 0.507 7.346 2.671 1.00 74.50 H new ATOM 0 HA ALA A 20 2.835 8.956 2.276 1.00 62.43 H new ATOM 0 HB1 ALA A 20 1.501 10.643 3.502 1.00 51.14 H new ATOM 0 HB2 ALA A 20 0.558 9.868 2.207 1.00 51.14 H new ATOM 0 HB3 ALA A 20 0.301 9.391 3.902 1.00 51.14 H new ATOM 298 N LEU A 21 2.358 7.562 5.189 1.00 64.32 N ATOM 299 CA LEU A 21 2.976 7.296 6.483 1.00 0.51 C ATOM 300 C LEU A 21 4.352 6.663 6.309 1.00 44.44 C ATOM 301 O LEU A 21 5.272 6.933 7.081 1.00 12.32 O ATOM 302 CB LEU A 21 2.082 6.375 7.317 1.00 74.23 C ATOM 303 CG LEU A 21 1.739 6.869 8.723 1.00 74.12 C ATOM 304 CD1 LEU A 21 3.003 7.041 9.551 1.00 72.32 C ATOM 305 CD2 LEU A 21 0.961 8.175 8.657 1.00 34.22 C ATOM 0 H LEU A 21 1.525 7.006 4.997 1.00 64.32 H new ATOM 0 HA LEU A 21 3.096 8.246 7.003 1.00 0.51 H new ATOM 0 HB2 LEU A 21 1.151 6.214 6.773 1.00 74.23 H new ATOM 0 HB3 LEU A 21 2.573 5.406 7.403 1.00 74.23 H new ATOM 0 HG LEU A 21 1.111 6.121 9.206 1.00 74.12 H new ATOM 0 HD11 LEU A 21 2.740 7.393 10.548 1.00 72.32 H new ATOM 0 HD12 LEU A 21 3.520 6.085 9.629 1.00 72.32 H new ATOM 0 HD13 LEU A 21 3.657 7.769 9.070 1.00 72.32 H new ATOM 0 HD21 LEU A 21 0.726 8.510 9.667 1.00 34.22 H new ATOM 0 HD22 LEU A 21 1.563 8.932 8.154 1.00 34.22 H new ATOM 0 HD23 LEU A 21 0.036 8.020 8.102 1.00 34.22 H new ATOM 317 N GLY A 22 4.487 5.821 5.289 1.00 12.02 N ATOM 318 CA GLY A 22 5.756 5.165 5.031 1.00 65.41 C ATOM 319 C GLY A 22 5.597 3.684 4.755 1.00 2.11 C ATOM 320 O GLY A 22 6.124 2.849 5.488 1.00 63.34 O ATOM 0 H GLY A 22 3.740 5.581 4.637 1.00 12.02 H new ATOM 0 HA2 GLY A 22 6.240 5.640 4.178 1.00 65.41 H new ATOM 0 HA3 GLY A 22 6.414 5.303 5.889 1.00 65.41 H new