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= -0.144 K(o=-0.14,f=-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 -18.679 0.634 5.122 1.00 2.20 N ATOM 23 CA TRP A 3 -17.358 0.035 5.277 1.00 24.32 C ATOM 24 C TRP A 3 -16.847 -0.507 3.946 1.00 24.04 C ATOM 25 O TRP A 3 -15.640 -0.606 3.727 1.00 35.30 O ATOM 26 CB TRP A 3 -17.401 -1.086 6.315 1.00 64.42 C ATOM 27 CG TRP A 3 -17.684 -0.599 7.704 1.00 1.34 C ATOM 28 CD1 TRP A 3 -18.858 -0.718 8.392 1.00 45.33 C ATOM 29 CD2 TRP A 3 -16.775 0.086 8.572 1.00 54.24 C ATOM 30 NE1 TRP A 3 -18.734 -0.149 9.635 1.00 62.35 N ATOM 31 CE2 TRP A 3 -17.466 0.352 9.772 1.00 42.32 C ATOM 32 CE3 TRP A 3 -15.446 0.499 8.456 1.00 5.43 C ATOM 33 CZ2 TRP A 3 -16.870 1.012 10.843 1.00 10.22 C ATOM 34 CZ3 TRP A 3 -14.856 1.155 9.519 1.00 62.31 C ATOM 35 CH2 TRP A 3 -15.567 1.406 10.701 1.00 64.41 C ATOM 0 HA TRP A 3 -16.673 0.811 5.620 1.00 24.32 H new ATOM 0 HB2 TRP A 3 -18.166 -1.808 6.028 1.00 64.42 H new ATOM 0 HB3 TRP A 3 -16.447 -1.613 6.310 1.00 64.42 H new ATOM 0 HD1 TRP A 3 -19.752 -1.190 8.014 1.00 45.33 H new ATOM 0 HE1 TRP A 3 -19.467 -0.106 10.343 1.00 62.35 H new ATOM 0 HE3 TRP A 3 -14.889 0.309 7.551 1.00 5.43 H new ATOM 0 HZ2 TRP A 3 -17.417 1.206 11.754 1.00 10.22 H new ATOM 0 HZ3 TRP A 3 -13.829 1.480 9.438 1.00 62.31 H new ATOM 0 HH2 TRP A 3 -15.077 1.920 11.515 1.00 64.41 H new ATOM 46 N ASP A 4 -17.774 -0.858 3.060 1.00 61.23 N ATOM 47 CA ASP A 4 -17.417 -1.388 1.750 1.00 71.22 C ATOM 48 C ASP A 4 -16.903 -0.280 0.836 1.00 42.53 C ATOM 49 O ASP A 4 -15.910 -0.455 0.129 1.00 52.11 O ATOM 50 CB ASP A 4 -18.622 -2.076 1.108 1.00 75.34 C ATOM 51 CG ASP A 4 -18.368 -3.542 0.821 1.00 54.22 C ATOM 52 OD1 ASP A 4 -19.071 -4.393 1.405 1.00 2.14 O ATOM 53 OD2 ASP A 4 -17.462 -3.839 0.014 1.00 15.32 O ATOM 0 H ASP A 4 -18.778 -0.785 3.226 1.00 61.23 H new ATOM 0 HA ASP A 4 -16.621 -2.120 1.888 1.00 71.22 H new ATOM 0 HB2 ASP A 4 -19.484 -1.982 1.768 1.00 75.34 H new ATOM 0 HB3 ASP A 4 -18.875 -1.566 0.179 1.00 75.34 H new ATOM 59 N ASP A 5 -17.585 0.860 0.854 1.00 71.54 N ATOM 60 CA ASP A 5 -17.198 1.997 0.028 1.00 23.44 C ATOM 61 C ASP A 5 -16.032 2.753 0.655 1.00 45.54 C ATOM 62 O ASP A 5 -15.081 3.128 -0.031 1.00 24.03 O ATOM 63 CB ASP A 5 -18.386 2.938 -0.170 1.00 22.32 C ATOM 64 CG ASP A 5 -19.462 2.336 -1.052 1.00 53.21 C ATOM 65 OD1 ASP A 5 -20.479 3.020 -1.301 1.00 52.25 O ATOM 66 OD2 ASP A 5 -19.288 1.181 -1.493 1.00 14.12 O ATOM 0 H ASP A 5 -18.410 1.021 1.432 1.00 71.54 H new ATOM 0 HA ASP A 5 -16.880 1.618 -0.943 1.00 23.44 H new ATOM 0 HB2 ASP A 5 -18.814 3.187 0.801 1.00 22.32 H new ATOM 0 HB3 ASP A 5 -18.037 3.871 -0.613 1.00 22.32 H new ATOM 72 N ILE A 6 -16.112 2.974 1.963 1.00 63.42 N ATOM 73 CA ILE A 6 -15.064 3.687 2.684 1.00 34.14 C ATOM 74 C ILE A 6 -13.841 2.802 2.888 1.00 62.24 C ATOM 75 O ILE A 6 -12.724 3.177 2.535 1.00 11.31 O ATOM 76 CB ILE A 6 -15.560 4.184 4.054 1.00 32.52 C ATOM 77 CG1 ILE A 6 -16.743 5.139 3.878 1.00 22.14 C ATOM 78 CG2 ILE A 6 -14.431 4.865 4.811 1.00 43.02 C ATOM 79 CD1 ILE A 6 -17.399 5.536 5.181 1.00 41.51 C ATOM 0 H ILE A 6 -16.892 2.669 2.545 1.00 63.42 H new ATOM 0 HA ILE A 6 -14.790 4.548 2.074 1.00 34.14 H new ATOM 0 HB ILE A 6 -15.895 3.325 4.635 1.00 32.52 H new ATOM 0 HG12 ILE A 6 -16.401 6.038 3.365 1.00 22.14 H new ATOM 0 HG13 ILE A 6 -17.487 4.668 3.235 1.00 22.14 H new ATOM 0 HG21 ILE A 6 -14.798 5.211 5.777 1.00 43.02 H new ATOM 0 HG22 ILE A 6 -13.617 4.157 4.964 1.00 43.02 H new ATOM 0 HG23 ILE A 6 -14.068 5.716 4.235 1.00 43.02 H new ATOM 0 HD11 ILE A 6 -18.229 6.213 4.979 1.00 41.51 H new ATOM 0 HD12 ILE A 6 -17.772 4.645 5.687 1.00 41.51 H new ATOM 0 HD13 ILE A 6 -16.669 6.036 5.818 1.00 41.51 H new ATOM 91 N GLY A 7 -14.060 1.622 3.463 1.00 24.41 N ATOM 92 CA GLY A 7 -12.965 0.701 3.704 1.00 14.12 C ATOM 93 C GLY A 7 -12.151 0.425 2.454 1.00 12.12 C ATOM 94 O GLY A 7 -10.963 0.118 2.537 1.00 22.23 O ATOM 0 H GLY A 7 -14.975 1.289 3.766 1.00 24.41 H new ATOM 0 HA2 GLY A 7 -12.313 1.111 4.475 1.00 14.12 H new ATOM 0 HA3 GLY A 7 -13.363 -0.238 4.089 1.00 14.12 H new ATOM 98 N GLN A 8 -12.794 0.533 1.297 1.00 20.40 N ATOM 99 CA GLN A 8 -12.123 0.293 0.026 1.00 21.12 C ATOM 100 C GLN A 8 -11.194 1.449 -0.328 1.00 31.52 C ATOM 101 O GLN A 8 -10.136 1.250 -0.922 1.00 63.14 O ATOM 102 CB GLN A 8 -13.151 0.092 -1.089 1.00 41.12 C ATOM 103 CG GLN A 8 -13.497 -1.368 -1.339 1.00 64.10 C ATOM 104 CD GLN A 8 -12.581 -2.019 -2.357 1.00 60.20 C ATOM 105 OE1 GLN A 8 -11.964 -1.339 -3.178 1.00 13.45 O ATOM 106 NE2 GLN A 8 -12.488 -3.342 -2.308 1.00 41.10 N ATOM 0 H GLN A 8 -13.779 0.785 1.213 1.00 20.40 H new ATOM 0 HA GLN A 8 -11.525 -0.612 0.128 1.00 21.12 H new ATOM 0 HB2 GLN A 8 -14.062 0.635 -0.835 1.00 41.12 H new ATOM 0 HB3 GLN A 8 -12.766 0.529 -2.010 1.00 41.12 H new ATOM 0 HG2 GLN A 8 -13.438 -1.917 -0.399 1.00 64.10 H new ATOM 0 HG3 GLN A 8 -14.528 -1.439 -1.686 1.00 64.10 H new ATOM 0 HE21 GLN A 8 -13.018 -3.865 -1.611 1.00 41.10 H new ATOM 0 HE22 GLN A 8 -11.887 -3.836 -2.968 1.00 41.10 H new ATOM 115 N GLY A 9 -11.599 2.662 0.042 1.00 21.13 N ATOM 116 CA GLY A 9 -10.793 3.833 -0.247 1.00 63.34 C ATOM 117 C GLY A 9 -9.640 3.996 0.725 1.00 41.30 C ATOM 118 O GLY A 9 -8.485 4.115 0.314 1.00 61.02 O ATOM 0 H GLY A 9 -12.471 2.853 0.536 1.00 21.13 H new ATOM 0 HA2 GLY A 9 -10.402 3.760 -1.262 1.00 63.34 H new ATOM 0 HA3 GLY A 9 -11.423 4.722 -0.212 1.00 63.34 H new ATOM 122 N ILE A 10 -9.952 4.002 2.016 1.00 73.54 N ATOM 123 CA ILE A 10 -8.935 4.151 3.048 1.00 42.23 C ATOM 124 C ILE A 10 -7.810 3.136 2.861 1.00 63.11 C ATOM 125 O ILE A 10 -6.662 3.395 3.225 1.00 15.41 O ATOM 126 CB ILE A 10 -9.532 3.984 4.458 1.00 63.34 C ATOM 127 CG1 ILE A 10 -8.488 4.333 5.521 1.00 33.53 C ATOM 128 CG2 ILE A 10 -10.040 2.565 4.653 1.00 54.23 C ATOM 129 CD1 ILE A 10 -9.054 4.397 6.924 1.00 43.31 C ATOM 0 H ILE A 10 -10.903 3.905 2.372 1.00 73.54 H new ATOM 0 HA ILE A 10 -8.533 5.160 2.951 1.00 42.23 H new ATOM 0 HB ILE A 10 -10.374 4.668 4.564 1.00 63.34 H new ATOM 0 HG12 ILE A 10 -7.690 3.591 5.493 1.00 33.53 H new ATOM 0 HG13 ILE A 10 -8.038 5.295 5.275 1.00 33.53 H new ATOM 0 HG21 ILE A 10 -10.459 2.463 5.654 1.00 54.23 H new ATOM 0 HG22 ILE A 10 -10.811 2.350 3.913 1.00 54.23 H new ATOM 0 HG23 ILE A 10 -9.215 1.863 4.532 1.00 54.23 H new ATOM 0 HD11 ILE A 10 -8.259 4.649 7.626 1.00 43.31 H new ATOM 0 HD12 ILE A 10 -9.832 5.159 6.968 1.00 43.31 H new ATOM 0 HD13 ILE A 10 -9.479 3.429 7.189 1.00 43.31 H new ATOM 141 N GLY A 11 -8.148 1.986 2.291 1.00 34.13 N ATOM 142 CA GLY A 11 -7.156 0.952 2.064 1.00 13.21 C ATOM 143 C GLY A 11 -6.078 1.383 1.089 1.00 22.51 C ATOM 144 O GLY A 11 -4.887 1.268 1.380 1.00 21.33 O ATOM 0 H GLY A 11 -9.091 1.751 1.982 1.00 34.13 H new ATOM 0 HA2 GLY A 11 -6.695 0.681 3.014 1.00 13.21 H new ATOM 0 HA3 GLY A 11 -7.649 0.058 1.683 1.00 13.21 H new ATOM 148 N ARG A 12 -6.497 1.881 -0.069 1.00 65.13 N ATOM 149 CA ARG A 12 -5.558 2.331 -1.091 1.00 32.30 C ATOM 150 C ARG A 12 -4.981 3.697 -0.735 1.00 24.14 C ATOM 151 O ARG A 12 -3.833 4.000 -1.058 1.00 4.30 O ATOM 152 CB ARG A 12 -6.249 2.395 -2.455 1.00 3.14 C ATOM 153 CG ARG A 12 -6.729 1.044 -2.959 1.00 44.33 C ATOM 154 CD ARG A 12 -5.625 0.299 -3.694 1.00 13.45 C ATOM 155 NE ARG A 12 -5.533 -1.096 -3.273 1.00 1.14 N ATOM 156 CZ ARG A 12 -4.634 -1.950 -3.750 1.00 51.13 C ATOM 157 NH1 ARG A 12 -3.753 -1.551 -4.657 1.00 44.12 N ATOM 158 NH2 ARG A 12 -4.614 -3.204 -3.318 1.00 2.32 N ATOM 0 H ARG A 12 -7.479 1.983 -0.324 1.00 65.13 H new ATOM 0 HA ARG A 12 -4.740 1.613 -1.140 1.00 32.30 H new ATOM 0 HB2 ARG A 12 -7.101 3.072 -2.390 1.00 3.14 H new ATOM 0 HB3 ARG A 12 -5.558 2.820 -3.183 1.00 3.14 H new ATOM 0 HG2 ARG A 12 -7.077 0.444 -2.118 1.00 44.33 H new ATOM 0 HG3 ARG A 12 -7.580 1.184 -3.625 1.00 44.33 H new ATOM 0 HD2 ARG A 12 -5.811 0.342 -4.767 1.00 13.45 H new ATOM 0 HD3 ARG A 12 -4.671 0.795 -3.515 1.00 13.45 H new ATOM 0 HE ARG A 12 -6.195 -1.433 -2.574 1.00 1.14 H new ATOM 0 HH11 ARG A 12 -3.765 -0.587 -4.990 1.00 44.12 H new ATOM 0 HH12 ARG A 12 -3.064 -2.208 -5.022 1.00 44.12 H new ATOM 0 HH21 ARG A 12 -5.289 -3.513 -2.619 1.00 2.32 H new ATOM 0 HH22 ARG A 12 -3.923 -3.859 -3.685 1.00 2.32 H new ATOM 172 N VAL A 13 -5.786 4.519 -0.070 1.00 54.44 N ATOM 173 CA VAL A 13 -5.356 5.854 0.329 1.00 53.14 C ATOM 174 C VAL A 13 -4.303 5.785 1.432 1.00 32.22 C ATOM 175 O VAL A 13 -3.335 6.543 1.427 1.00 10.11 O ATOM 176 CB VAL A 13 -6.543 6.703 0.821 1.00 35.00 C ATOM 177 CG1 VAL A 13 -6.069 8.080 1.261 1.00 72.53 C ATOM 178 CG2 VAL A 13 -7.601 6.818 -0.266 1.00 55.42 C ATOM 0 H VAL A 13 -6.740 4.284 0.204 1.00 54.44 H new ATOM 0 HA VAL A 13 -4.924 6.325 -0.554 1.00 53.14 H new ATOM 0 HB VAL A 13 -6.990 6.206 1.682 1.00 35.00 H new ATOM 0 HG11 VAL A 13 -6.922 8.665 1.605 1.00 72.53 H new ATOM 0 HG12 VAL A 13 -5.349 7.975 2.073 1.00 72.53 H new ATOM 0 HG13 VAL A 13 -5.596 8.588 0.420 1.00 72.53 H new ATOM 0 HG21 VAL A 13 -8.433 7.421 0.098 1.00 55.42 H new ATOM 0 HG22 VAL A 13 -7.168 7.292 -1.147 1.00 55.42 H new ATOM 0 HG23 VAL A 13 -7.962 5.824 -0.529 1.00 55.42 H new ATOM 188 N ALA A 14 -4.503 4.870 2.376 1.00 5.23 N ATOM 189 CA ALA A 14 -3.571 4.701 3.482 1.00 75.00 C ATOM 190 C ALA A 14 -2.147 4.497 2.975 1.00 54.24 C ATOM 191 O ALA A 14 -1.182 4.903 3.624 1.00 75.05 O ATOM 192 CB ALA A 14 -3.995 3.528 4.355 1.00 1.32 C ATOM 0 H ALA A 14 -5.302 4.236 2.396 1.00 5.23 H new ATOM 0 HA ALA A 14 -3.588 5.611 4.081 1.00 75.00 H new ATOM 0 HB1 ALA A 14 -3.289 3.413 5.178 1.00 1.32 H new ATOM 0 HB2 ALA A 14 -4.992 3.714 4.755 1.00 1.32 H new ATOM 0 HB3 ALA A 14 -4.008 2.616 3.758 1.00 1.32 H new ATOM 198 N TYR A 15 -2.022 3.865 1.814 1.00 11.24 N ATOM 199 CA TYR A 15 -0.716 3.605 1.222 1.00 2.31 C ATOM 200 C TYR A 15 -0.106 4.885 0.661 1.00 62.11 C ATOM 201 O TYR A 15 1.115 5.036 0.613 1.00 4.23 O ATOM 202 CB TYR A 15 -0.835 2.556 0.113 1.00 20.21 C ATOM 203 CG TYR A 15 0.479 2.240 -0.563 1.00 42.43 C ATOM 204 CD1 TYR A 15 1.517 1.638 0.138 1.00 20.13 C ATOM 205 CD2 TYR A 15 0.683 2.539 -1.905 1.00 33.42 C ATOM 206 CE1 TYR A 15 2.720 1.347 -0.476 1.00 33.44 C ATOM 207 CE2 TYR A 15 1.883 2.250 -2.527 1.00 72.40 C ATOM 208 CZ TYR A 15 2.898 1.656 -1.808 1.00 5.32 C ATOM 209 OH TYR A 15 4.093 1.365 -2.424 1.00 21.01 O ATOM 0 H TYR A 15 -2.810 3.523 1.264 1.00 11.24 H new ATOM 0 HA TYR A 15 -0.060 3.225 2.006 1.00 2.31 H new ATOM 0 HB2 TYR A 15 -1.247 1.639 0.534 1.00 20.21 H new ATOM 0 HB3 TYR A 15 -1.544 2.910 -0.636 1.00 20.21 H new ATOM 0 HD1 TYR A 15 1.381 1.393 1.181 1.00 20.13 H new ATOM 0 HD2 TYR A 15 -0.110 3.005 -2.471 1.00 33.42 H new ATOM 0 HE1 TYR A 15 3.517 0.880 0.084 1.00 33.44 H new ATOM 0 HE2 TYR A 15 2.025 2.488 -3.571 1.00 72.40 H new ATOM 0 HH TYR A 15 4.054 1.645 -3.362 1.00 21.01 H new ATOM 219 N TRP A 16 -0.966 5.806 0.241 1.00 64.44 N ATOM 220 CA TRP A 16 -0.514 7.078 -0.316 1.00 54.13 C ATOM 221 C TRP A 16 -0.093 8.038 0.792 1.00 13.23 C ATOM 222 O TRP A 16 0.944 8.694 0.697 1.00 13.44 O ATOM 223 CB TRP A 16 -1.618 7.709 -1.163 1.00 0.34 C ATOM 224 CG TRP A 16 -1.602 7.258 -2.593 1.00 61.31 C ATOM 225 CD1 TRP A 16 -2.233 6.165 -3.114 1.00 24.11 C ATOM 226 CD2 TRP A 16 -0.919 7.889 -3.682 1.00 0.24 C ATOM 227 NE1 TRP A 16 -1.983 6.078 -4.463 1.00 21.13 N ATOM 228 CE2 TRP A 16 -1.181 7.123 -4.836 1.00 42.32 C ATOM 229 CE3 TRP A 16 -0.115 9.024 -3.796 1.00 42.10 C ATOM 230 CZ2 TRP A 16 -0.665 7.460 -6.084 1.00 12.42 C ATOM 231 CZ3 TRP A 16 0.396 9.357 -5.036 1.00 70.14 C ATOM 232 CH2 TRP A 16 0.120 8.576 -6.166 1.00 30.51 C ATOM 0 H TRP A 16 -1.980 5.697 0.275 1.00 64.44 H new ATOM 0 HA TRP A 16 0.351 6.882 -0.949 1.00 54.13 H new ATOM 0 HB2 TRP A 16 -2.586 7.467 -0.724 1.00 0.34 H new ATOM 0 HB3 TRP A 16 -1.516 8.794 -1.131 1.00 0.34 H new ATOM 0 HD1 TRP A 16 -2.839 5.471 -2.550 1.00 24.11 H new ATOM 0 HE1 TRP A 16 -2.338 5.352 -5.086 1.00 21.13 H new ATOM 0 HE3 TRP A 16 0.104 9.631 -2.930 1.00 42.10 H new ATOM 0 HZ2 TRP A 16 -0.877 6.861 -6.957 1.00 12.42 H new ATOM 0 HZ3 TRP A 16 1.018 10.234 -5.136 1.00 70.14 H new ATOM 0 HH2 TRP A 16 0.536 8.861 -7.121 1.00 30.51 H new ATOM 243 N VAL A 17 -0.904 8.117 1.842 1.00 15.55 N ATOM 244 CA VAL A 17 -0.615 8.993 2.968 1.00 21.43 C ATOM 245 C VAL A 17 0.616 8.523 3.732 1.00 25.44 C ATOM 246 O VAL A 17 1.390 9.330 4.243 1.00 21.30 O ATOM 247 CB VAL A 17 -1.809 9.073 3.940 1.00 23.35 C ATOM 248 CG1 VAL A 17 -2.132 7.699 4.501 1.00 50.42 C ATOM 249 CG2 VAL A 17 -1.520 10.062 5.057 1.00 53.35 C ATOM 0 H VAL A 17 -1.768 7.583 1.935 1.00 15.55 H new ATOM 0 HA VAL A 17 -0.425 9.983 2.554 1.00 21.43 H new ATOM 0 HB VAL A 17 -2.681 9.428 3.390 1.00 23.35 H new ATOM 0 HG11 VAL A 17 -2.977 7.775 5.185 1.00 50.42 H new ATOM 0 HG12 VAL A 17 -2.386 7.023 3.684 1.00 50.42 H new ATOM 0 HG13 VAL A 17 -1.265 7.312 5.037 1.00 50.42 H new ATOM 0 HG21 VAL A 17 -2.373 10.106 5.734 1.00 53.35 H new ATOM 0 HG22 VAL A 17 -0.636 9.741 5.608 1.00 53.35 H new ATOM 0 HG23 VAL A 17 -1.343 11.050 4.632 1.00 53.35 H new ATOM 259 N GLY A 18 0.793 7.207 3.805 1.00 73.43 N ATOM 260 CA GLY A 18 1.933 6.648 4.509 1.00 22.21 C ATOM 261 C GLY A 18 3.246 6.951 3.815 1.00 64.53 C ATOM 262 O GLY A 18 4.236 7.291 4.462 1.00 53.12 O ATOM 0 H GLY A 18 0.167 6.518 3.389 1.00 73.43 H new ATOM 0 HA2 GLY A 18 1.961 7.046 5.523 1.00 22.21 H new ATOM 0 HA3 GLY A 18 1.811 5.568 4.594 1.00 22.21 H new ATOM 266 N LYS A 19 3.257 6.827 2.492 1.00 20.42 N ATOM 267 CA LYS A 19 4.458 7.088 1.709 1.00 64.32 C ATOM 268 C LYS A 19 4.750 8.583 1.642 1.00 12.13 C ATOM 269 O LYS A 19 5.907 8.999 1.596 1.00 13.50 O ATOM 270 CB LYS A 19 4.302 6.526 0.294 1.00 3.14 C ATOM 271 CG LYS A 19 3.180 7.176 -0.499 1.00 71.12 C ATOM 272 CD LYS A 19 3.156 6.684 -1.937 1.00 71.15 C ATOM 273 CE LYS A 19 4.077 7.508 -2.824 1.00 31.22 C ATOM 274 NZ LYS A 19 3.657 7.464 -4.252 1.00 74.03 N ATOM 0 H LYS A 19 2.447 6.547 1.940 1.00 20.42 H new ATOM 0 HA LYS A 19 5.295 6.593 2.201 1.00 64.32 H new ATOM 0 HB2 LYS A 19 5.240 6.657 -0.245 1.00 3.14 H new ATOM 0 HB3 LYS A 19 4.117 5.454 0.356 1.00 3.14 H new ATOM 0 HG2 LYS A 19 2.224 6.959 -0.023 1.00 71.12 H new ATOM 0 HG3 LYS A 19 3.304 8.259 -0.486 1.00 71.12 H new ATOM 0 HD2 LYS A 19 3.459 5.637 -1.970 1.00 71.15 H new ATOM 0 HD3 LYS A 19 2.138 6.734 -2.323 1.00 71.15 H new ATOM 0 HE2 LYS A 19 4.084 8.542 -2.479 1.00 31.22 H new ATOM 0 HE3 LYS A 19 5.097 7.135 -2.734 1.00 31.22 H new ATOM 0 HZ1 LYS A 19 4.310 8.038 -4.824 1.00 74.03 H new ATOM 0 HZ2 LYS A 19 3.675 6.480 -4.589 1.00 74.03 H new ATOM 0 HZ3 LYS A 19 2.693 7.843 -4.342 1.00 74.03 H new ATOM 288 N ALA A 20 3.693 9.389 1.638 1.00 53.21 N ATOM 289 CA ALA A 20 3.836 10.837 1.582 1.00 61.52 C ATOM 290 C ALA A 20 4.337 11.392 2.912 1.00 45.13 C ATOM 291 O ALA A 20 5.023 12.416 2.951 1.00 25.22 O ATOM 292 CB ALA A 20 2.511 11.484 1.204 1.00 63.44 C ATOM 0 H ALA A 20 2.727 9.062 1.673 1.00 53.21 H new ATOM 0 HA ALA A 20 4.576 11.075 0.817 1.00 61.52 H new ATOM 0 HB1 ALA A 20 2.632 12.567 1.166 1.00 63.44 H new ATOM 0 HB2 ALA A 20 2.194 11.120 0.227 1.00 63.44 H new ATOM 0 HB3 ALA A 20 1.756 11.230 1.948 1.00 63.44 H new ATOM 298 N LEU A 21 3.993 10.712 3.999 1.00 71.31 N ATOM 299 CA LEU A 21 4.408 11.136 5.331 1.00 41.13 C ATOM 300 C LEU A 21 5.823 10.660 5.639 1.00 44.12 C ATOM 301 O LEU A 21 6.546 11.285 6.412 1.00 52.10 O ATOM 302 CB LEU A 21 3.437 10.601 6.385 1.00 24.43 C ATOM 303 CG LEU A 21 2.232 11.489 6.700 1.00 34.40 C ATOM 304 CD1 LEU A 21 1.280 10.779 7.651 1.00 10.42 C ATOM 305 CD2 LEU A 21 2.687 12.814 7.289 1.00 63.43 C ATOM 0 H LEU A 21 3.427 9.864 3.984 1.00 71.31 H new ATOM 0 HA LEU A 21 4.398 12.226 5.357 1.00 41.13 H new ATOM 0 HB2 LEU A 21 3.070 9.630 6.053 1.00 24.43 H new ATOM 0 HB3 LEU A 21 3.991 10.433 7.309 1.00 24.43 H new ATOM 0 HG LEU A 21 1.700 11.691 5.770 1.00 34.40 H new ATOM 0 HD11 LEU A 21 0.429 11.426 7.864 1.00 10.42 H new ATOM 0 HD12 LEU A 21 0.928 9.855 7.191 1.00 10.42 H new ATOM 0 HD13 LEU A 21 1.800 10.546 8.580 1.00 10.42 H new ATOM 0 HD21 LEU A 21 1.817 13.433 7.507 1.00 63.43 H new ATOM 0 HD22 LEU A 21 3.242 12.632 8.209 1.00 63.43 H new ATOM 0 HD23 LEU A 21 3.329 13.329 6.574 1.00 63.43 H new ATOM 317 N GLY A 22 6.213 9.547 5.026 1.00 3.42 N ATOM 318 CA GLY A 22 7.541 9.006 5.245 1.00 10.41 C ATOM 319 C GLY A 22 7.680 8.340 6.600 1.00 72.24 C ATOM 320 O GLY A 22 8.063 8.982 7.578 1.00 3.20 O ATOM 0 H GLY A 22 5.633 9.010 4.381 1.00 3.42 H new ATOM 0 HA2 GLY A 22 7.768 8.282 4.463 1.00 10.41 H new ATOM 0 HA3 GLY A 22 8.275 9.807 5.161 1.00 10.41 H new