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 X(o=0,f=0) 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 -17.760 -0.878 3.905 1.00 43.05 N ATOM 23 CA TRP A 3 -16.469 -0.958 4.581 1.00 65.01 C ATOM 24 C TRP A 3 -15.497 -1.828 3.794 1.00 63.22 C ATOM 25 O TRP A 3 -14.283 -1.626 3.850 1.00 72.32 O ATOM 26 CB TRP A 3 -16.643 -1.517 5.994 1.00 10.34 C ATOM 27 CG TRP A 3 -17.663 -0.776 6.805 1.00 22.44 C ATOM 28 CD1 TRP A 3 -18.973 -1.115 6.985 1.00 40.00 C ATOM 29 CD2 TRP A 3 -17.458 0.435 7.540 1.00 51.45 C ATOM 30 NE1 TRP A 3 -19.594 -0.191 7.790 1.00 45.23 N ATOM 31 CE2 TRP A 3 -18.684 0.770 8.146 1.00 23.53 C ATOM 32 CE3 TRP A 3 -16.354 1.268 7.752 1.00 1.34 C ATOM 33 CZ2 TRP A 3 -18.837 1.901 8.943 1.00 60.32 C ATOM 34 CZ3 TRP A 3 -16.508 2.390 8.543 1.00 62.43 C ATOM 35 CH2 TRP A 3 -17.741 2.698 9.132 1.00 3.41 C ATOM 0 HA TRP A 3 -16.057 0.049 4.645 1.00 65.01 H new ATOM 0 HB2 TRP A 3 -16.933 -2.566 5.929 1.00 10.34 H new ATOM 0 HB3 TRP A 3 -15.684 -1.483 6.511 1.00 10.34 H new ATOM 0 HD1 TRP A 3 -19.452 -1.983 6.557 1.00 40.00 H new ATOM 0 HE1 TRP A 3 -20.573 -0.216 8.076 1.00 45.23 H new ATOM 0 HE3 TRP A 3 -15.398 1.038 7.305 1.00 1.34 H new ATOM 0 HZ2 TRP A 3 -19.787 2.141 9.396 1.00 60.32 H new ATOM 0 HZ3 TRP A 3 -15.663 3.041 8.710 1.00 62.43 H new ATOM 0 HH2 TRP A 3 -17.828 3.581 9.747 1.00 3.41 H new ATOM 46 N ASP A 4 -16.035 -2.795 3.060 1.00 20.35 N ATOM 47 CA ASP A 4 -15.214 -3.696 2.259 1.00 62.25 C ATOM 48 C ASP A 4 -14.442 -2.924 1.193 1.00 33.33 C ATOM 49 O ASP A 4 -13.232 -3.093 1.045 1.00 64.11 O ATOM 50 CB ASP A 4 -16.085 -4.766 1.601 1.00 50.34 C ATOM 51 CG ASP A 4 -15.620 -6.173 1.925 1.00 45.12 C ATOM 52 OD1 ASP A 4 -15.098 -6.851 1.015 1.00 2.12 O ATOM 53 OD2 ASP A 4 -15.775 -6.595 3.090 1.00 51.32 O ATOM 0 H ASP A 4 -17.037 -2.976 3.003 1.00 20.35 H new ATOM 0 HA ASP A 4 -14.497 -4.180 2.922 1.00 62.25 H new ATOM 0 HB2 ASP A 4 -17.117 -4.643 1.930 1.00 50.34 H new ATOM 0 HB3 ASP A 4 -16.076 -4.623 0.520 1.00 50.34 H new ATOM 59 N ASP A 5 -15.150 -2.078 0.453 1.00 40.13 N ATOM 60 CA ASP A 5 -14.532 -1.280 -0.599 1.00 1.24 C ATOM 61 C ASP A 5 -13.796 -0.082 -0.010 1.00 4.44 C ATOM 62 O ASP A 5 -12.666 0.214 -0.399 1.00 64.34 O ATOM 63 CB ASP A 5 -15.590 -0.806 -1.596 1.00 51.30 C ATOM 64 CG ASP A 5 -15.259 -1.195 -3.023 1.00 10.12 C ATOM 65 OD1 ASP A 5 -16.080 -1.894 -3.654 1.00 52.22 O ATOM 66 OD2 ASP A 5 -14.179 -0.803 -3.510 1.00 24.30 O ATOM 0 H ASP A 5 -16.153 -1.927 0.562 1.00 40.13 H new ATOM 0 HA ASP A 5 -13.808 -1.907 -1.120 1.00 1.24 H new ATOM 0 HB2 ASP A 5 -16.557 -1.228 -1.323 1.00 51.30 H new ATOM 0 HB3 ASP A 5 -15.686 0.278 -1.531 1.00 51.30 H new ATOM 72 N ILE A 6 -14.442 0.602 0.927 1.00 11.13 N ATOM 73 CA ILE A 6 -13.848 1.769 1.568 1.00 11.01 C ATOM 74 C ILE A 6 -12.566 1.396 2.305 1.00 62.32 C ATOM 75 O ILE A 6 -11.663 2.220 2.456 1.00 74.02 O ATOM 76 CB ILE A 6 -14.825 2.424 2.562 1.00 12.21 C ATOM 77 CG1 ILE A 6 -16.146 2.754 1.866 1.00 31.52 C ATOM 78 CG2 ILE A 6 -14.208 3.677 3.164 1.00 25.41 C ATOM 79 CD1 ILE A 6 -17.245 3.168 2.821 1.00 44.33 C ATOM 0 H ILE A 6 -15.377 0.369 1.260 1.00 11.13 H new ATOM 0 HA ILE A 6 -13.617 2.481 0.776 1.00 11.01 H new ATOM 0 HB ILE A 6 -15.027 1.720 3.369 1.00 12.21 H new ATOM 0 HG12 ILE A 6 -15.978 3.557 1.148 1.00 31.52 H new ATOM 0 HG13 ILE A 6 -16.477 1.883 1.300 1.00 31.52 H new ATOM 0 HG21 ILE A 6 -14.911 4.128 3.864 1.00 25.41 H new ATOM 0 HG22 ILE A 6 -13.290 3.414 3.690 1.00 25.41 H new ATOM 0 HG23 ILE A 6 -13.980 4.388 2.370 1.00 25.41 H new ATOM 0 HD11 ILE A 6 -18.153 3.387 2.258 1.00 44.33 H new ATOM 0 HD12 ILE A 6 -17.440 2.358 3.524 1.00 44.33 H new ATOM 0 HD13 ILE A 6 -16.935 4.057 3.369 1.00 44.33 H new ATOM 91 N GLY A 7 -12.491 0.150 2.760 1.00 21.23 N ATOM 92 CA GLY A 7 -11.314 -0.312 3.474 1.00 2.04 C ATOM 93 C GLY A 7 -10.175 -0.672 2.541 1.00 73.50 C ATOM 94 O GLY A 7 -9.006 -0.496 2.882 1.00 72.44 O ATOM 0 H GLY A 7 -13.225 -0.549 2.647 1.00 21.23 H new ATOM 0 HA2 GLY A 7 -10.983 0.464 4.164 1.00 2.04 H new ATOM 0 HA3 GLY A 7 -11.576 -1.182 4.076 1.00 2.04 H new ATOM 98 N GLN A 8 -10.517 -1.181 1.362 1.00 14.13 N ATOM 99 CA GLN A 8 -9.512 -1.570 0.379 1.00 34.13 C ATOM 100 C GLN A 8 -8.804 -0.345 -0.190 1.00 41.22 C ATOM 101 O GLN A 8 -7.656 -0.428 -0.627 1.00 32.30 O ATOM 102 CB GLN A 8 -10.159 -2.371 -0.752 1.00 34.21 C ATOM 103 CG GLN A 8 -9.454 -3.685 -1.049 1.00 34.01 C ATOM 104 CD GLN A 8 -10.265 -4.892 -0.620 1.00 64.22 C ATOM 105 OE1 GLN A 8 -10.135 -5.374 0.506 1.00 12.23 O ATOM 106 NE2 GLN A 8 -11.108 -5.389 -1.518 1.00 44.33 N ATOM 0 H GLN A 8 -11.481 -1.334 1.064 1.00 14.13 H new ATOM 0 HA GLN A 8 -8.772 -2.194 0.880 1.00 34.13 H new ATOM 0 HB2 GLN A 8 -11.198 -2.576 -0.492 1.00 34.21 H new ATOM 0 HB3 GLN A 8 -10.171 -1.762 -1.656 1.00 34.21 H new ATOM 0 HG2 GLN A 8 -9.250 -3.750 -2.118 1.00 34.01 H new ATOM 0 HG3 GLN A 8 -8.491 -3.699 -0.539 1.00 34.01 H new ATOM 0 HE21 GLN A 8 -11.184 -4.958 -2.439 1.00 44.33 H new ATOM 0 HE22 GLN A 8 -11.679 -6.201 -1.286 1.00 44.33 H new ATOM 115 N GLY A 9 -9.495 0.789 -0.179 1.00 61.32 N ATOM 116 CA GLY A 9 -8.915 2.016 -0.697 1.00 0.22 C ATOM 117 C GLY A 9 -8.095 2.753 0.342 1.00 70.01 C ATOM 118 O GLY A 9 -6.915 3.030 0.127 1.00 42.35 O ATOM 0 H GLY A 9 -10.446 0.882 0.179 1.00 61.32 H new ATOM 0 HA2 GLY A 9 -8.284 1.782 -1.554 1.00 0.22 H new ATOM 0 HA3 GLY A 9 -9.712 2.668 -1.056 1.00 0.22 H new ATOM 122 N ILE A 10 -8.722 3.073 1.470 1.00 43.41 N ATOM 123 CA ILE A 10 -8.040 3.783 2.545 1.00 12.03 C ATOM 124 C ILE A 10 -6.743 3.082 2.933 1.00 21.50 C ATOM 125 O ILE A 10 -5.789 3.720 3.376 1.00 41.33 O ATOM 126 CB ILE A 10 -8.935 3.908 3.793 1.00 1.33 C ATOM 127 CG1 ILE A 10 -8.286 4.835 4.822 1.00 61.31 C ATOM 128 CG2 ILE A 10 -9.196 2.536 4.396 1.00 34.22 C ATOM 129 CD1 ILE A 10 -9.282 5.510 5.739 1.00 52.13 C ATOM 0 H ILE A 10 -9.699 2.852 1.662 1.00 43.41 H new ATOM 0 HA ILE A 10 -7.812 4.780 2.168 1.00 12.03 H new ATOM 0 HB ILE A 10 -9.891 4.340 3.496 1.00 1.33 H new ATOM 0 HG12 ILE A 10 -7.582 4.261 5.424 1.00 61.31 H new ATOM 0 HG13 ILE A 10 -7.710 5.599 4.299 1.00 61.31 H new ATOM 0 HG21 ILE A 10 -9.830 2.640 5.277 1.00 34.22 H new ATOM 0 HG22 ILE A 10 -9.697 1.905 3.662 1.00 34.22 H new ATOM 0 HG23 ILE A 10 -8.249 2.078 4.682 1.00 34.22 H new ATOM 0 HD11 ILE A 10 -8.752 6.152 6.442 1.00 52.13 H new ATOM 0 HD12 ILE A 10 -9.972 6.112 5.147 1.00 52.13 H new ATOM 0 HD13 ILE A 10 -9.841 4.753 6.289 1.00 52.13 H new ATOM 141 N GLY A 11 -6.714 1.765 2.760 1.00 14.30 N ATOM 142 CA GLY A 11 -5.528 0.997 3.095 1.00 21.24 C ATOM 143 C GLY A 11 -4.337 1.368 2.234 1.00 20.32 C ATOM 144 O GLY A 11 -3.254 1.648 2.749 1.00 14.34 O ATOM 0 H GLY A 11 -7.491 1.215 2.394 1.00 14.30 H new ATOM 0 HA2 GLY A 11 -5.279 1.158 4.144 1.00 21.24 H new ATOM 0 HA3 GLY A 11 -5.741 -0.065 2.977 1.00 21.24 H new ATOM 148 N ARG A 12 -4.535 1.365 0.920 1.00 4.01 N ATOM 149 CA ARG A 12 -3.467 1.699 -0.014 1.00 23.04 C ATOM 150 C ARG A 12 -3.248 3.208 -0.071 1.00 41.35 C ATOM 151 O ARG A 12 -2.127 3.678 -0.272 1.00 2.45 O ATOM 152 CB ARG A 12 -3.796 1.169 -1.410 1.00 63.21 C ATOM 153 CG ARG A 12 -3.825 -0.348 -1.494 1.00 22.11 C ATOM 154 CD ARG A 12 -2.421 -0.934 -1.475 1.00 13.03 C ATOM 155 NE ARG A 12 -2.054 -1.430 -0.153 1.00 60.10 N ATOM 156 CZ ARG A 12 -0.986 -2.186 0.079 1.00 2.11 C ATOM 157 NH1 ARG A 12 -0.184 -2.529 -0.921 1.00 33.21 N ATOM 158 NH2 ARG A 12 -0.717 -2.599 1.311 1.00 21.03 N ATOM 0 H ARG A 12 -5.425 1.135 0.478 1.00 4.01 H new ATOM 0 HA ARG A 12 -2.550 1.228 0.339 1.00 23.04 H new ATOM 0 HB2 ARG A 12 -4.765 1.560 -1.719 1.00 63.21 H new ATOM 0 HB3 ARG A 12 -3.059 1.550 -2.117 1.00 63.21 H new ATOM 0 HG2 ARG A 12 -4.399 -0.749 -0.659 1.00 22.11 H new ATOM 0 HG3 ARG A 12 -4.336 -0.653 -2.407 1.00 22.11 H new ATOM 0 HD2 ARG A 12 -2.358 -1.747 -2.198 1.00 13.03 H new ATOM 0 HD3 ARG A 12 -1.706 -0.173 -1.788 1.00 13.03 H new ATOM 0 HE ARG A 12 -2.650 -1.183 0.637 1.00 60.10 H new ATOM 0 HH11 ARG A 12 -0.387 -2.212 -1.869 1.00 33.21 H new ATOM 0 HH12 ARG A 12 0.635 -3.109 -0.742 1.00 33.21 H new ATOM 0 HH21 ARG A 12 -1.331 -2.336 2.082 1.00 21.03 H new ATOM 0 HH22 ARG A 12 0.103 -3.179 1.487 1.00 21.03 H new ATOM 172 N VAL A 13 -4.326 3.965 0.108 1.00 52.22 N ATOM 173 CA VAL A 13 -4.252 5.422 0.078 1.00 43.41 C ATOM 174 C VAL A 13 -3.516 5.960 1.300 1.00 75.43 C ATOM 175 O VAL A 13 -2.729 6.900 1.200 1.00 52.34 O ATOM 176 CB VAL A 13 -5.655 6.054 0.017 1.00 52.05 C ATOM 177 CG1 VAL A 13 -5.557 7.573 0.018 1.00 1.14 C ATOM 178 CG2 VAL A 13 -6.407 5.561 -1.209 1.00 63.51 C ATOM 0 H VAL A 13 -5.261 3.594 0.275 1.00 52.22 H new ATOM 0 HA VAL A 13 -3.701 5.693 -0.823 1.00 43.41 H new ATOM 0 HB VAL A 13 -6.211 5.749 0.903 1.00 52.05 H new ATOM 0 HG11 VAL A 13 -6.558 8.002 -0.026 1.00 1.14 H new ATOM 0 HG12 VAL A 13 -5.059 7.905 0.929 1.00 1.14 H new ATOM 0 HG13 VAL A 13 -4.984 7.901 -0.849 1.00 1.14 H new ATOM 0 HG21 VAL A 13 -7.396 6.017 -1.237 1.00 63.51 H new ATOM 0 HG22 VAL A 13 -5.856 5.835 -2.109 1.00 63.51 H new ATOM 0 HG23 VAL A 13 -6.509 4.477 -1.162 1.00 63.51 H new ATOM 188 N ALA A 14 -3.780 5.358 2.456 1.00 44.02 N ATOM 189 CA ALA A 14 -3.142 5.773 3.698 1.00 53.13 C ATOM 190 C ALA A 14 -1.623 5.792 3.556 1.00 73.41 C ATOM 191 O ALA A 14 -0.942 6.606 4.179 1.00 43.12 O ATOM 192 CB ALA A 14 -3.556 4.854 4.837 1.00 64.14 C ATOM 0 H ALA A 14 -4.432 4.580 2.557 1.00 44.02 H new ATOM 0 HA ALA A 14 -3.472 6.787 3.926 1.00 53.13 H new ATOM 0 HB1 ALA A 14 -3.072 5.176 5.759 1.00 64.14 H new ATOM 0 HB2 ALA A 14 -4.638 4.895 4.962 1.00 64.14 H new ATOM 0 HB3 ALA A 14 -3.255 3.832 4.607 1.00 64.14 H new ATOM 198 N TYR A 15 -1.100 4.889 2.734 1.00 43.13 N ATOM 199 CA TYR A 15 0.339 4.800 2.513 1.00 33.43 C ATOM 200 C TYR A 15 0.831 5.962 1.653 1.00 73.21 C ATOM 201 O TYR A 15 1.978 6.394 1.772 1.00 72.11 O ATOM 202 CB TYR A 15 0.692 3.471 1.844 1.00 34.15 C ATOM 203 CG TYR A 15 2.170 3.298 1.585 1.00 3.13 C ATOM 204 CD1 TYR A 15 3.048 2.997 2.621 1.00 14.22 C ATOM 205 CD2 TYR A 15 2.692 3.432 0.305 1.00 2.22 C ATOM 206 CE1 TYR A 15 4.399 2.839 2.389 1.00 25.11 C ATOM 207 CE2 TYR A 15 4.043 3.274 0.062 1.00 52.24 C ATOM 208 CZ TYR A 15 4.893 2.977 1.109 1.00 24.21 C ATOM 209 OH TYR A 15 6.239 2.820 0.873 1.00 2.32 O ATOM 0 H TYR A 15 -1.650 4.209 2.210 1.00 43.13 H new ATOM 0 HA TYR A 15 0.834 4.854 3.483 1.00 33.43 H new ATOM 0 HB2 TYR A 15 0.344 2.653 2.474 1.00 34.15 H new ATOM 0 HB3 TYR A 15 0.155 3.396 0.899 1.00 34.15 H new ATOM 0 HD1 TYR A 15 2.666 2.885 3.625 1.00 14.22 H new ATOM 0 HD2 TYR A 15 2.030 3.664 -0.516 1.00 2.22 H new ATOM 0 HE1 TYR A 15 5.066 2.608 3.206 1.00 25.11 H new ATOM 0 HE2 TYR A 15 4.432 3.382 -0.940 1.00 52.24 H new ATOM 0 HH TYR A 15 6.421 2.949 -0.081 1.00 2.32 H new ATOM 219 N TRP A 16 -0.045 6.462 0.789 1.00 72.15 N ATOM 220 CA TRP A 16 0.299 7.574 -0.090 1.00 73.33 C ATOM 221 C TRP A 16 0.248 8.899 0.663 1.00 4.11 C ATOM 222 O TRP A 16 1.141 9.735 0.527 1.00 63.03 O ATOM 223 CB TRP A 16 -0.651 7.616 -1.287 1.00 2.35 C ATOM 224 CG TRP A 16 -0.206 6.754 -2.431 1.00 71.45 C ATOM 225 CD1 TRP A 16 -0.581 5.464 -2.678 1.00 64.21 C ATOM 226 CD2 TRP A 16 0.698 7.121 -3.478 1.00 71.12 C ATOM 227 NE1 TRP A 16 0.037 5.007 -3.817 1.00 42.12 N ATOM 228 CE2 TRP A 16 0.826 6.003 -4.327 1.00 1.12 C ATOM 229 CE3 TRP A 16 1.410 8.283 -3.782 1.00 30.52 C ATOM 230 CZ2 TRP A 16 1.637 6.017 -5.458 1.00 32.44 C ATOM 231 CZ3 TRP A 16 2.215 8.295 -4.906 1.00 73.24 C ATOM 232 CH2 TRP A 16 2.324 7.169 -5.732 1.00 22.33 C ATOM 0 H TRP A 16 -0.998 6.116 0.678 1.00 72.15 H new ATOM 0 HA TRP A 16 1.317 7.421 -0.448 1.00 73.33 H new ATOM 0 HB2 TRP A 16 -1.643 7.297 -0.966 1.00 2.35 H new ATOM 0 HB3 TRP A 16 -0.743 8.646 -1.632 1.00 2.35 H new ATOM 0 HD1 TRP A 16 -1.262 4.889 -2.069 1.00 64.21 H new ATOM 0 HE1 TRP A 16 -0.074 4.076 -4.218 1.00 42.12 H new ATOM 0 HE3 TRP A 16 1.333 9.156 -3.151 1.00 30.52 H new ATOM 0 HZ2 TRP A 16 1.721 5.150 -6.097 1.00 32.44 H new ATOM 0 HZ3 TRP A 16 2.770 9.189 -5.152 1.00 73.24 H new ATOM 0 HH2 TRP A 16 2.963 7.210 -6.602 1.00 22.33 H new ATOM 243 N VAL A 17 -0.802 9.085 1.456 1.00 35.50 N ATOM 244 CA VAL A 17 -0.968 10.309 2.231 1.00 2.42 C ATOM 245 C VAL A 17 0.096 10.419 3.318 1.00 21.13 C ATOM 246 O VAL A 17 0.559 11.512 3.639 1.00 24.01 O ATOM 247 CB VAL A 17 -2.362 10.374 2.884 1.00 24.11 C ATOM 248 CG1 VAL A 17 -2.565 9.201 3.830 1.00 10.42 C ATOM 249 CG2 VAL A 17 -2.545 11.696 3.614 1.00 2.33 C ATOM 0 H VAL A 17 -1.551 8.403 1.579 1.00 35.50 H new ATOM 0 HA VAL A 17 -0.861 11.142 1.536 1.00 2.42 H new ATOM 0 HB VAL A 17 -3.115 10.310 2.099 1.00 24.11 H new ATOM 0 HG11 VAL A 17 -3.555 9.265 4.281 1.00 10.42 H new ATOM 0 HG12 VAL A 17 -2.479 8.267 3.275 1.00 10.42 H new ATOM 0 HG13 VAL A 17 -1.807 9.229 4.613 1.00 10.42 H new ATOM 0 HG21 VAL A 17 -3.535 11.726 4.070 1.00 2.33 H new ATOM 0 HG22 VAL A 17 -1.785 11.791 4.390 1.00 2.33 H new ATOM 0 HG23 VAL A 17 -2.446 12.519 2.906 1.00 2.33 H new ATOM 259 N GLY A 18 0.480 9.277 3.881 1.00 70.33 N ATOM 260 CA GLY A 18 1.487 9.267 4.926 1.00 11.52 C ATOM 261 C GLY A 18 2.857 9.666 4.413 1.00 54.24 C ATOM 262 O GLY A 18 3.575 10.425 5.066 1.00 25.22 O ATOM 0 H GLY A 18 0.112 8.359 3.632 1.00 70.33 H new ATOM 0 HA2 GLY A 18 1.187 9.949 5.722 1.00 11.52 H new ATOM 0 HA3 GLY A 18 1.542 8.270 5.364 1.00 11.52 H new ATOM 266 N LYS A 19 3.222 9.152 3.245 1.00 2.43 N ATOM 267 CA LYS A 19 4.516 9.455 2.645 1.00 71.42 C ATOM 268 C LYS A 19 4.543 10.883 2.108 1.00 42.24 C ATOM 269 O LYS A 19 5.582 11.542 2.124 1.00 42.43 O ATOM 270 CB LYS A 19 4.824 8.469 1.517 1.00 12.55 C ATOM 271 CG LYS A 19 3.841 8.542 0.360 1.00 43.23 C ATOM 272 CD LYS A 19 4.267 7.646 -0.790 1.00 4.13 C ATOM 273 CE LYS A 19 5.526 8.167 -1.468 1.00 75.40 C ATOM 274 NZ LYS A 19 5.404 8.156 -2.951 1.00 21.20 N ATOM 0 H LYS A 19 2.639 8.522 2.693 1.00 2.43 H new ATOM 0 HA LYS A 19 5.278 9.360 3.418 1.00 71.42 H new ATOM 0 HB2 LYS A 19 5.829 8.662 1.142 1.00 12.55 H new ATOM 0 HB3 LYS A 19 4.823 7.456 1.920 1.00 12.55 H new ATOM 0 HG2 LYS A 19 2.850 8.247 0.704 1.00 43.23 H new ATOM 0 HG3 LYS A 19 3.764 9.572 0.011 1.00 43.23 H new ATOM 0 HD2 LYS A 19 4.444 6.636 -0.419 1.00 4.13 H new ATOM 0 HD3 LYS A 19 3.460 7.581 -1.520 1.00 4.13 H new ATOM 0 HE2 LYS A 19 5.727 9.183 -1.128 1.00 75.40 H new ATOM 0 HE3 LYS A 19 6.378 7.556 -1.169 1.00 75.40 H new ATOM 0 HZ1 LYS A 19 6.282 8.518 -3.374 1.00 21.20 H new ATOM 0 HZ2 LYS A 19 5.237 7.183 -3.278 1.00 21.20 H new ATOM 0 HZ3 LYS A 19 4.607 8.759 -3.238 1.00 21.20 H new ATOM 288 N ALA A 20 3.395 11.354 1.633 1.00 32.44 N ATOM 289 CA ALA A 20 3.287 12.705 1.095 1.00 12.10 C ATOM 290 C ALA A 20 3.438 13.747 2.196 1.00 63.23 C ATOM 291 O ALA A 20 3.851 14.880 1.940 1.00 12.14 O ATOM 292 CB ALA A 20 1.958 12.882 0.376 1.00 35.01 C ATOM 0 H ALA A 20 2.526 10.820 1.610 1.00 32.44 H new ATOM 0 HA ALA A 20 4.096 12.851 0.380 1.00 12.10 H new ATOM 0 HB1 ALA A 20 1.891 13.895 -0.021 1.00 35.01 H new ATOM 0 HB2 ALA A 20 1.889 12.166 -0.443 1.00 35.01 H new ATOM 0 HB3 ALA A 20 1.140 12.712 1.076 1.00 35.01 H new ATOM 298 N LEU A 21 3.103 13.361 3.422 1.00 12.43 N ATOM 299 CA LEU A 21 3.200 14.264 4.562 1.00 50.03 C ATOM 300 C LEU A 21 4.627 14.313 5.098 1.00 44.40 C ATOM 301 O LEU A 21 5.056 15.319 5.665 1.00 12.22 O ATOM 302 CB LEU A 21 2.243 13.824 5.671 1.00 32.42 C ATOM 303 CG LEU A 21 0.852 14.462 5.650 1.00 0.12 C ATOM 304 CD1 LEU A 21 -0.193 13.477 6.151 1.00 73.13 C ATOM 305 CD2 LEU A 21 0.836 15.733 6.485 1.00 40.40 C ATOM 0 H LEU A 21 2.762 12.428 3.652 1.00 12.43 H new ATOM 0 HA LEU A 21 2.922 15.263 4.226 1.00 50.03 H new ATOM 0 HB2 LEU A 21 2.125 12.742 5.614 1.00 32.42 H new ATOM 0 HB3 LEU A 21 2.707 14.044 6.632 1.00 32.42 H new ATOM 0 HG LEU A 21 0.608 14.726 4.621 1.00 0.12 H new ATOM 0 HD11 LEU A 21 -1.176 13.947 6.129 1.00 73.13 H new ATOM 0 HD12 LEU A 21 -0.198 12.595 5.510 1.00 73.13 H new ATOM 0 HD13 LEU A 21 0.046 13.182 7.173 1.00 73.13 H new ATOM 0 HD21 LEU A 21 -0.161 16.173 6.459 1.00 40.40 H new ATOM 0 HD22 LEU A 21 1.100 15.495 7.515 1.00 40.40 H new ATOM 0 HD23 LEU A 21 1.557 16.443 6.080 1.00 40.40 H new ATOM 317 N GLY A 22 5.361 13.219 4.913 1.00 4.02 N ATOM 318 CA GLY A 22 6.734 13.160 5.380 1.00 53.24 C ATOM 319 C GLY A 22 6.847 12.559 6.767 1.00 70.14 C ATOM 320 O GLY A 22 7.266 13.229 7.710 1.00 32.41 O ATOM 0 H GLY A 22 5.029 12.374 4.449 1.00 4.02 H new ATOM 0 HA2 GLY A 22 7.327 12.570 4.682 1.00 53.24 H new ATOM 0 HA3 GLY A 22 7.156 14.165 5.387 1.00 53.24 H new