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 -17.705 -1.574 9.240 1.00 15.12 N ATOM 23 CA TRP A 3 -16.628 -1.766 8.275 1.00 70.31 C ATOM 24 C TRP A 3 -17.081 -1.381 6.871 1.00 72.44 C ATOM 25 O TRP A 3 -16.274 -0.961 6.043 1.00 31.50 O ATOM 26 CB TRP A 3 -16.156 -3.221 8.291 1.00 63.33 C ATOM 27 CG TRP A 3 -15.786 -3.710 9.658 1.00 55.21 C ATOM 28 CD1 TRP A 3 -16.576 -4.423 10.515 1.00 23.13 C ATOM 29 CD2 TRP A 3 -14.534 -3.522 10.326 1.00 52.11 C ATOM 30 NE1 TRP A 3 -15.890 -4.688 11.676 1.00 34.32 N ATOM 31 CE2 TRP A 3 -14.635 -4.147 11.585 1.00 21.22 C ATOM 32 CE3 TRP A 3 -13.338 -2.887 9.984 1.00 40.41 C ATOM 33 CZ2 TRP A 3 -13.585 -4.154 12.499 1.00 0.41 C ATOM 34 CZ3 TRP A 3 -12.295 -2.895 10.893 1.00 13.04 C ATOM 35 CH2 TRP A 3 -12.425 -3.526 12.138 1.00 42.11 C ATOM 0 HA TRP A 3 -15.798 -1.119 8.559 1.00 70.31 H new ATOM 0 HB2 TRP A 3 -16.945 -3.856 7.887 1.00 63.33 H new ATOM 0 HB3 TRP A 3 -15.295 -3.323 7.631 1.00 63.33 H new ATOM 0 HD1 TRP A 3 -17.590 -4.733 10.310 1.00 23.13 H new ATOM 0 HE1 TRP A 3 -16.256 -5.204 12.476 1.00 34.32 H new ATOM 0 HE3 TRP A 3 -13.229 -2.398 9.027 1.00 40.41 H new ATOM 0 HZ2 TRP A 3 -13.683 -4.638 13.459 1.00 0.41 H new ATOM 0 HZ3 TRP A 3 -11.365 -2.407 10.639 1.00 13.04 H new ATOM 0 HH2 TRP A 3 -11.592 -3.516 12.826 1.00 42.11 H new ATOM 46 N ASP A 4 -18.375 -1.528 6.609 1.00 35.13 N ATOM 47 CA ASP A 4 -18.934 -1.194 5.305 1.00 4.42 C ATOM 48 C ASP A 4 -18.747 0.289 4.997 1.00 10.25 C ATOM 49 O ASP A 4 -18.278 0.655 3.920 1.00 34.12 O ATOM 50 CB ASP A 4 -20.420 -1.554 5.255 1.00 53.55 C ATOM 51 CG ASP A 4 -20.678 -2.839 4.495 1.00 20.15 C ATOM 52 OD1 ASP A 4 -21.517 -3.644 4.954 1.00 65.43 O ATOM 53 OD2 ASP A 4 -20.043 -3.043 3.440 1.00 64.00 O ATOM 0 H ASP A 4 -19.057 -1.877 7.283 1.00 35.13 H new ATOM 0 HA ASP A 4 -18.402 -1.774 4.551 1.00 4.42 H new ATOM 0 HB2 ASP A 4 -20.801 -1.653 6.271 1.00 53.55 H new ATOM 0 HB3 ASP A 4 -20.973 -0.740 4.785 1.00 53.55 H new ATOM 59 N ASP A 5 -19.119 1.135 5.949 1.00 41.25 N ATOM 60 CA ASP A 5 -18.993 2.579 5.780 1.00 11.20 C ATOM 61 C ASP A 5 -17.552 3.027 6.002 1.00 61.22 C ATOM 62 O ASP A 5 -17.014 3.822 5.230 1.00 2.23 O ATOM 63 CB ASP A 5 -19.921 3.312 6.751 1.00 53.40 C ATOM 64 CG ASP A 5 -19.824 4.819 6.619 1.00 14.31 C ATOM 65 OD1 ASP A 5 -20.151 5.342 5.534 1.00 24.25 O ATOM 66 OD2 ASP A 5 -19.422 5.474 7.602 1.00 1.32 O ATOM 0 H ASP A 5 -19.510 0.848 6.846 1.00 41.25 H new ATOM 0 HA ASP A 5 -19.280 2.826 4.758 1.00 11.20 H new ATOM 0 HB2 ASP A 5 -20.950 3.000 6.571 1.00 53.40 H new ATOM 0 HB3 ASP A 5 -19.674 3.023 7.773 1.00 53.40 H new ATOM 72 N ILE A 6 -16.934 2.514 7.061 1.00 44.32 N ATOM 73 CA ILE A 6 -15.554 2.864 7.382 1.00 11.11 C ATOM 74 C ILE A 6 -14.609 2.454 6.258 1.00 61.13 C ATOM 75 O ILE A 6 -13.562 3.072 6.060 1.00 3.13 O ATOM 76 CB ILE A 6 -15.097 2.195 8.691 1.00 53.24 C ATOM 77 CG1 ILE A 6 -16.062 2.539 9.828 1.00 40.34 C ATOM 78 CG2 ILE A 6 -13.683 2.632 9.042 1.00 72.24 C ATOM 79 CD1 ILE A 6 -15.831 1.724 11.084 1.00 3.12 C ATOM 0 H ILE A 6 -17.365 1.856 7.710 1.00 44.32 H new ATOM 0 HA ILE A 6 -15.521 3.947 7.505 1.00 11.11 H new ATOM 0 HB ILE A 6 -15.100 1.114 8.550 1.00 53.24 H new ATOM 0 HG12 ILE A 6 -15.965 3.598 10.068 1.00 40.34 H new ATOM 0 HG13 ILE A 6 -17.085 2.382 9.486 1.00 40.34 H new ATOM 0 HG21 ILE A 6 -13.373 2.151 9.970 1.00 72.24 H new ATOM 0 HG22 ILE A 6 -13.004 2.344 8.240 1.00 72.24 H new ATOM 0 HG23 ILE A 6 -13.657 3.714 9.168 1.00 72.24 H new ATOM 0 HD11 ILE A 6 -16.550 2.021 11.848 1.00 3.12 H new ATOM 0 HD12 ILE A 6 -15.957 0.665 10.859 1.00 3.12 H new ATOM 0 HD13 ILE A 6 -14.820 1.899 11.451 1.00 3.12 H new ATOM 91 N GLY A 7 -14.984 1.411 5.524 1.00 31.44 N ATOM 92 CA GLY A 7 -14.158 0.939 4.428 1.00 74.42 C ATOM 93 C GLY A 7 -14.311 1.786 3.181 1.00 65.42 C ATOM 94 O GLY A 7 -13.388 1.885 2.373 1.00 73.51 O ATOM 0 H GLY A 7 -15.845 0.884 5.669 1.00 31.44 H new ATOM 0 HA2 GLY A 7 -13.113 0.940 4.738 1.00 74.42 H new ATOM 0 HA3 GLY A 7 -14.421 -0.093 4.197 1.00 74.42 H new ATOM 98 N GLN A 8 -15.480 2.399 3.022 1.00 32.31 N ATOM 99 CA GLN A 8 -15.751 3.240 1.862 1.00 63.14 C ATOM 100 C GLN A 8 -14.984 4.557 1.955 1.00 3.24 C ATOM 101 O GLN A 8 -14.609 5.141 0.939 1.00 13.21 O ATOM 102 CB GLN A 8 -17.250 3.516 1.746 1.00 5.41 C ATOM 103 CG GLN A 8 -17.855 3.036 0.437 1.00 33.14 C ATOM 104 CD GLN A 8 -19.337 2.737 0.555 1.00 12.21 C ATOM 105 OE1 GLN A 8 -20.126 3.598 0.948 1.00 20.32 O ATOM 106 NE2 GLN A 8 -19.724 1.513 0.216 1.00 31.33 N ATOM 0 H GLN A 8 -16.254 2.329 3.682 1.00 32.31 H new ATOM 0 HA GLN A 8 -15.417 2.708 0.971 1.00 63.14 H new ATOM 0 HB2 GLN A 8 -17.766 3.031 2.575 1.00 5.41 H new ATOM 0 HB3 GLN A 8 -17.423 4.588 1.846 1.00 5.41 H new ATOM 0 HG2 GLN A 8 -17.701 3.795 -0.330 1.00 33.14 H new ATOM 0 HG3 GLN A 8 -17.332 2.138 0.107 1.00 33.14 H new ATOM 0 HE21 GLN A 8 -19.036 0.831 -0.104 1.00 31.33 H new ATOM 0 HE22 GLN A 8 -20.709 1.255 0.276 1.00 31.33 H new ATOM 115 N GLY A 9 -14.758 5.019 3.180 1.00 43.54 N ATOM 116 CA GLY A 9 -14.038 6.264 3.382 1.00 23.22 C ATOM 117 C GLY A 9 -12.534 6.081 3.324 1.00 72.42 C ATOM 118 O GLY A 9 -11.854 6.727 2.527 1.00 3.13 O ATOM 0 H GLY A 9 -15.060 4.555 4.036 1.00 43.54 H new ATOM 0 HA2 GLY A 9 -14.343 6.984 2.622 1.00 23.22 H new ATOM 0 HA3 GLY A 9 -14.312 6.686 4.349 1.00 23.22 H new ATOM 122 N ILE A 10 -12.014 5.200 4.172 1.00 24.13 N ATOM 123 CA ILE A 10 -10.583 4.934 4.214 1.00 60.05 C ATOM 124 C ILE A 10 -10.044 4.597 2.828 1.00 14.55 C ATOM 125 O ILE A 10 -8.881 4.856 2.521 1.00 33.14 O ATOM 126 CB ILE A 10 -10.252 3.776 5.176 1.00 32.32 C ATOM 127 CG1 ILE A 10 -8.737 3.648 5.355 1.00 35.50 C ATOM 128 CG2 ILE A 10 -10.841 2.474 4.658 1.00 33.21 C ATOM 129 CD1 ILE A 10 -8.339 2.780 6.527 1.00 64.23 C ATOM 0 H ILE A 10 -12.563 4.658 4.839 1.00 24.13 H new ATOM 0 HA ILE A 10 -10.105 5.844 4.576 1.00 60.05 H new ATOM 0 HB ILE A 10 -10.696 3.992 6.148 1.00 32.32 H new ATOM 0 HG12 ILE A 10 -8.305 3.234 4.444 1.00 35.50 H new ATOM 0 HG13 ILE A 10 -8.310 4.642 5.488 1.00 35.50 H new ATOM 0 HG21 ILE A 10 -10.599 1.665 5.348 1.00 33.21 H new ATOM 0 HG22 ILE A 10 -11.924 2.571 4.578 1.00 33.21 H new ATOM 0 HG23 ILE A 10 -10.423 2.251 3.676 1.00 33.21 H new ATOM 0 HD11 ILE A 10 -7.252 2.734 6.593 1.00 64.23 H new ATOM 0 HD12 ILE A 10 -8.741 3.204 7.447 1.00 64.23 H new ATOM 0 HD13 ILE A 10 -8.737 1.775 6.387 1.00 64.23 H new ATOM 141 N GLY A 11 -10.901 4.017 1.992 1.00 45.41 N ATOM 142 CA GLY A 11 -10.494 3.655 0.646 1.00 62.43 C ATOM 143 C GLY A 11 -10.127 4.864 -0.193 1.00 60.02 C ATOM 144 O GLY A 11 -9.053 4.908 -0.794 1.00 14.43 O ATOM 0 H GLY A 11 -11.869 3.792 2.223 1.00 45.41 H new ATOM 0 HA2 GLY A 11 -9.640 2.979 0.697 1.00 62.43 H new ATOM 0 HA3 GLY A 11 -11.303 3.110 0.159 1.00 62.43 H new ATOM 148 N ARG A 12 -11.021 5.845 -0.236 1.00 52.34 N ATOM 149 CA ARG A 12 -10.786 7.059 -1.010 1.00 73.30 C ATOM 150 C ARG A 12 -9.826 7.994 -0.279 1.00 33.43 C ATOM 151 O ARG A 12 -9.050 8.715 -0.905 1.00 71.23 O ATOM 152 CB ARG A 12 -12.110 7.779 -1.282 1.00 72.43 C ATOM 153 CG ARG A 12 -13.002 7.057 -2.277 1.00 13.12 C ATOM 154 CD ARG A 12 -12.794 7.574 -3.691 1.00 5.13 C ATOM 155 NE ARG A 12 -12.482 6.497 -4.628 1.00 33.11 N ATOM 156 CZ ARG A 12 -12.439 6.661 -5.946 1.00 40.43 C ATOM 157 NH1 ARG A 12 -12.684 7.849 -6.480 1.00 12.43 N ATOM 158 NH2 ARG A 12 -12.150 5.632 -6.733 1.00 42.24 N ATOM 0 H ARG A 12 -11.915 5.824 0.255 1.00 52.34 H new ATOM 0 HA ARG A 12 -10.333 6.773 -1.959 1.00 73.30 H new ATOM 0 HB2 ARG A 12 -12.649 7.897 -0.342 1.00 72.43 H new ATOM 0 HB3 ARG A 12 -11.899 8.781 -1.656 1.00 72.43 H new ATOM 0 HG2 ARG A 12 -12.793 5.988 -2.245 1.00 13.12 H new ATOM 0 HG3 ARG A 12 -14.046 7.186 -1.991 1.00 13.12 H new ATOM 0 HD2 ARG A 12 -13.693 8.094 -4.023 1.00 5.13 H new ATOM 0 HD3 ARG A 12 -11.984 8.304 -3.695 1.00 5.13 H new ATOM 0 HE ARG A 12 -12.287 5.570 -4.250 1.00 33.11 H new ATOM 0 HH11 ARG A 12 -12.907 8.642 -5.879 1.00 12.43 H new ATOM 0 HH12 ARG A 12 -12.650 7.970 -7.492 1.00 12.43 H new ATOM 0 HH21 ARG A 12 -11.961 4.716 -6.326 1.00 42.24 H new ATOM 0 HH22 ARG A 12 -12.117 5.757 -7.745 1.00 42.24 H new ATOM 172 N VAL A 13 -9.888 7.977 1.049 1.00 13.14 N ATOM 173 CA VAL A 13 -9.024 8.822 1.865 1.00 2.23 C ATOM 174 C VAL A 13 -7.574 8.361 1.787 1.00 51.33 C ATOM 175 O VAL A 13 -6.655 9.177 1.719 1.00 43.14 O ATOM 176 CB VAL A 13 -9.473 8.826 3.338 1.00 62.23 C ATOM 177 CG1 VAL A 13 -8.543 9.688 4.177 1.00 3.44 C ATOM 178 CG2 VAL A 13 -10.911 9.309 3.455 1.00 53.11 C ATOM 0 H VAL A 13 -10.527 7.388 1.582 1.00 13.14 H new ATOM 0 HA VAL A 13 -9.102 9.834 1.467 1.00 2.23 H new ATOM 0 HB VAL A 13 -9.424 7.805 3.717 1.00 62.23 H new ATOM 0 HG11 VAL A 13 -8.876 9.679 5.215 1.00 3.44 H new ATOM 0 HG12 VAL A 13 -7.529 9.293 4.118 1.00 3.44 H new ATOM 0 HG13 VAL A 13 -8.557 10.711 3.801 1.00 3.44 H new ATOM 0 HG21 VAL A 13 -11.212 9.305 4.503 1.00 53.11 H new ATOM 0 HG22 VAL A 13 -10.988 10.321 3.059 1.00 53.11 H new ATOM 0 HG23 VAL A 13 -11.565 8.647 2.888 1.00 53.11 H new ATOM 188 N ALA A 14 -7.374 7.047 1.799 1.00 14.14 N ATOM 189 CA ALA A 14 -6.034 6.477 1.727 1.00 15.43 C ATOM 190 C ALA A 14 -5.267 7.025 0.528 1.00 54.22 C ATOM 191 O ALA A 14 -4.047 7.173 0.575 1.00 4.13 O ATOM 192 CB ALA A 14 -6.110 4.958 1.662 1.00 4.22 C ATOM 0 H ALA A 14 -8.123 6.357 1.858 1.00 14.14 H new ATOM 0 HA ALA A 14 -5.494 6.764 2.630 1.00 15.43 H new ATOM 0 HB1 ALA A 14 -5.103 4.545 1.609 1.00 4.22 H new ATOM 0 HB2 ALA A 14 -6.610 4.580 2.554 1.00 4.22 H new ATOM 0 HB3 ALA A 14 -6.672 4.659 0.777 1.00 4.22 H new ATOM 198 N TYR A 15 -5.993 7.321 -0.545 1.00 50.44 N ATOM 199 CA TYR A 15 -5.379 7.847 -1.759 1.00 22.23 C ATOM 200 C TYR A 15 -4.957 9.301 -1.568 1.00 61.24 C ATOM 201 O TYR A 15 -3.995 9.764 -2.182 1.00 20.30 O ATOM 202 CB TYR A 15 -6.351 7.738 -2.935 1.00 74.01 C ATOM 203 CG TYR A 15 -5.808 8.309 -4.225 1.00 62.13 C ATOM 204 CD1 TYR A 15 -4.916 7.586 -5.006 1.00 22.43 C ATOM 205 CD2 TYR A 15 -6.186 9.573 -4.662 1.00 60.43 C ATOM 206 CE1 TYR A 15 -4.415 8.104 -6.186 1.00 11.42 C ATOM 207 CE2 TYR A 15 -5.693 10.099 -5.840 1.00 30.01 C ATOM 208 CZ TYR A 15 -4.807 9.361 -6.598 1.00 61.43 C ATOM 209 OH TYR A 15 -4.312 9.882 -7.771 1.00 23.44 O ATOM 0 H TYR A 15 -7.005 7.206 -0.599 1.00 50.44 H new ATOM 0 HA TYR A 15 -4.490 7.253 -1.974 1.00 22.23 H new ATOM 0 HB2 TYR A 15 -6.604 6.689 -3.090 1.00 74.01 H new ATOM 0 HB3 TYR A 15 -7.276 8.255 -2.680 1.00 74.01 H new ATOM 0 HD1 TYR A 15 -4.608 6.602 -4.686 1.00 22.43 H new ATOM 0 HD2 TYR A 15 -6.877 10.154 -4.070 1.00 60.43 H new ATOM 0 HE1 TYR A 15 -3.721 7.529 -6.781 1.00 11.42 H new ATOM 0 HE2 TYR A 15 -5.999 11.082 -6.166 1.00 30.01 H new ATOM 0 HH TYR A 15 -4.688 10.775 -7.917 1.00 23.44 H new ATOM 219 N TRP A 16 -5.680 10.013 -0.714 1.00 71.42 N ATOM 220 CA TRP A 16 -5.380 11.414 -0.440 1.00 32.24 C ATOM 221 C TRP A 16 -4.199 11.542 0.514 1.00 64.04 C ATOM 222 O TRP A 16 -3.307 12.366 0.307 1.00 74.04 O ATOM 223 CB TRP A 16 -6.606 12.114 0.150 1.00 54.02 C ATOM 224 CG TRP A 16 -7.553 12.632 -0.890 1.00 52.24 C ATOM 225 CD1 TRP A 16 -8.667 12.007 -1.369 1.00 22.14 C ATOM 226 CD2 TRP A 16 -7.466 13.885 -1.578 1.00 61.43 C ATOM 227 NE1 TRP A 16 -9.278 12.793 -2.316 1.00 42.14 N ATOM 228 CE2 TRP A 16 -8.562 13.952 -2.461 1.00 52.52 C ATOM 229 CE3 TRP A 16 -6.571 14.958 -1.534 1.00 53.34 C ATOM 230 CZ2 TRP A 16 -8.782 15.048 -3.291 1.00 12.24 C ATOM 231 CZ3 TRP A 16 -6.790 16.043 -2.358 1.00 30.34 C ATOM 232 CH2 TRP A 16 -7.890 16.083 -3.227 1.00 54.13 C ATOM 0 H TRP A 16 -6.479 9.644 -0.198 1.00 71.42 H new ATOM 0 HA TRP A 16 -5.115 11.893 -1.382 1.00 32.24 H new ATOM 0 HB2 TRP A 16 -7.136 11.417 0.799 1.00 54.02 H new ATOM 0 HB3 TRP A 16 -6.276 12.943 0.776 1.00 54.02 H new ATOM 0 HD1 TRP A 16 -9.017 11.036 -1.050 1.00 22.14 H new ATOM 0 HE1 TRP A 16 -10.127 12.553 -2.828 1.00 42.14 H new ATOM 0 HE3 TRP A 16 -5.722 14.938 -0.866 1.00 53.34 H new ATOM 0 HZ2 TRP A 16 -9.628 15.080 -3.962 1.00 12.24 H new ATOM 0 HZ3 TRP A 16 -6.103 16.876 -2.333 1.00 30.34 H new ATOM 0 HH2 TRP A 16 -8.036 16.948 -3.858 1.00 54.13 H new ATOM 243 N VAL A 17 -4.196 10.721 1.559 1.00 64.23 N ATOM 244 CA VAL A 17 -3.121 10.743 2.545 1.00 1.12 C ATOM 245 C VAL A 17 -1.813 10.241 1.942 1.00 23.31 C ATOM 246 O VAL A 17 -0.733 10.705 2.303 1.00 34.03 O ATOM 247 CB VAL A 17 -3.468 9.882 3.773 1.00 33.50 C ATOM 248 CG1 VAL A 17 -3.658 8.427 3.370 1.00 74.43 C ATOM 249 CG2 VAL A 17 -2.391 10.013 4.839 1.00 32.24 C ATOM 0 H VAL A 17 -4.925 10.033 1.745 1.00 64.23 H new ATOM 0 HA VAL A 17 -3.001 11.780 2.859 1.00 1.12 H new ATOM 0 HB VAL A 17 -4.407 10.243 4.193 1.00 33.50 H new ATOM 0 HG11 VAL A 17 -3.903 7.834 4.251 1.00 74.43 H new ATOM 0 HG12 VAL A 17 -4.470 8.353 2.646 1.00 74.43 H new ATOM 0 HG13 VAL A 17 -2.738 8.050 2.923 1.00 74.43 H new ATOM 0 HG21 VAL A 17 -2.654 9.397 5.699 1.00 32.24 H new ATOM 0 HG22 VAL A 17 -1.435 9.681 4.433 1.00 32.24 H new ATOM 0 HG23 VAL A 17 -2.311 11.055 5.149 1.00 32.24 H new ATOM 259 N GLY A 18 -1.918 9.291 1.019 1.00 72.22 N ATOM 260 CA GLY A 18 -0.736 8.743 0.379 1.00 73.11 C ATOM 261 C GLY A 18 0.170 9.819 -0.184 1.00 52.12 C ATOM 262 O GLY A 18 1.364 9.857 0.116 1.00 40.53 O ATOM 0 H GLY A 18 -2.801 8.890 0.702 1.00 72.22 H new ATOM 0 HA2 GLY A 18 -0.180 8.145 1.101 1.00 73.11 H new ATOM 0 HA3 GLY A 18 -1.040 8.071 -0.424 1.00 73.11 H new ATOM 266 N LYS A 19 -0.396 10.697 -1.005 1.00 74.21 N ATOM 267 CA LYS A 19 0.368 11.781 -1.613 1.00 15.20 C ATOM 268 C LYS A 19 0.686 12.865 -0.588 1.00 30.03 C ATOM 269 O LYS A 19 1.718 13.529 -0.673 1.00 31.24 O ATOM 270 CB LYS A 19 -0.409 12.383 -2.786 1.00 74.05 C ATOM 271 CG LYS A 19 -1.548 13.292 -2.357 1.00 50.32 C ATOM 272 CD LYS A 19 -1.105 14.744 -2.281 1.00 1.25 C ATOM 273 CE LYS A 19 -1.898 15.619 -3.238 1.00 54.20 C ATOM 274 NZ LYS A 19 -3.315 15.771 -2.806 1.00 60.05 N ATOM 0 H LYS A 19 -1.382 10.679 -1.265 1.00 74.21 H new ATOM 0 HA LYS A 19 1.308 11.369 -1.981 1.00 15.20 H new ATOM 0 HB2 LYS A 19 0.279 12.948 -3.415 1.00 74.05 H new ATOM 0 HB3 LYS A 19 -0.810 11.575 -3.398 1.00 74.05 H new ATOM 0 HG2 LYS A 19 -2.374 13.199 -3.062 1.00 50.32 H new ATOM 0 HG3 LYS A 19 -1.922 12.973 -1.384 1.00 50.32 H new ATOM 0 HD2 LYS A 19 -1.230 15.111 -1.262 1.00 1.25 H new ATOM 0 HD3 LYS A 19 -0.043 14.814 -2.517 1.00 1.25 H new ATOM 0 HE2 LYS A 19 -1.431 16.602 -3.303 1.00 54.20 H new ATOM 0 HE3 LYS A 19 -1.868 15.185 -4.237 1.00 54.20 H new ATOM 0 HZ1 LYS A 19 -3.822 16.374 -3.485 1.00 60.05 H new ATOM 0 HZ2 LYS A 19 -3.769 14.836 -2.768 1.00 60.05 H new ATOM 0 HZ3 LYS A 19 -3.345 16.209 -1.863 1.00 60.05 H new ATOM 288 N ALA A 20 -0.207 13.035 0.382 1.00 12.30 N ATOM 289 CA ALA A 20 -0.020 14.035 1.426 1.00 24.42 C ATOM 290 C ALA A 20 1.244 13.757 2.231 1.00 63.13 C ATOM 291 O ALA A 20 1.898 14.681 2.718 1.00 41.33 O ATOM 292 CB ALA A 20 -1.234 14.076 2.341 1.00 42.01 C ATOM 0 H ALA A 20 -1.067 12.493 0.466 1.00 12.30 H new ATOM 0 HA ALA A 20 0.092 15.008 0.948 1.00 24.42 H new ATOM 0 HB1 ALA A 20 -1.080 14.827 3.116 1.00 42.01 H new ATOM 0 HB2 ALA A 20 -2.120 14.331 1.759 1.00 42.01 H new ATOM 0 HB3 ALA A 20 -1.373 13.099 2.805 1.00 42.01 H new ATOM 298 N LEU A 21 1.583 12.480 2.371 1.00 53.12 N ATOM 299 CA LEU A 21 2.770 12.080 3.118 1.00 71.24 C ATOM 300 C LEU A 21 3.979 11.958 2.198 1.00 64.22 C ATOM 301 O LEU A 21 5.111 12.222 2.603 1.00 31.54 O ATOM 302 CB LEU A 21 2.522 10.750 3.834 1.00 63.10 C ATOM 303 CG LEU A 21 1.861 10.841 5.209 1.00 72.12 C ATOM 304 CD1 LEU A 21 2.828 11.430 6.228 1.00 33.31 C ATOM 305 CD2 LEU A 21 0.589 11.673 5.137 1.00 40.31 C ATOM 0 H LEU A 21 1.052 11.704 1.977 1.00 53.12 H new ATOM 0 HA LEU A 21 2.979 12.852 3.859 1.00 71.24 H new ATOM 0 HB2 LEU A 21 1.898 10.127 3.194 1.00 63.10 H new ATOM 0 HB3 LEU A 21 3.477 10.237 3.946 1.00 63.10 H new ATOM 0 HG LEU A 21 1.594 9.834 5.529 1.00 72.12 H new ATOM 0 HD11 LEU A 21 2.341 11.487 7.201 1.00 33.31 H new ATOM 0 HD12 LEU A 21 3.711 10.795 6.301 1.00 33.31 H new ATOM 0 HD13 LEU A 21 3.126 12.430 5.912 1.00 33.31 H new ATOM 0 HD21 LEU A 21 0.133 11.726 6.125 1.00 40.31 H new ATOM 0 HD22 LEU A 21 0.831 12.679 4.794 1.00 40.31 H new ATOM 0 HD23 LEU A 21 -0.109 11.210 4.439 1.00 40.31 H new ATOM 317 N GLY A 22 3.732 11.557 0.954 1.00 53.35 N ATOM 318 CA GLY A 22 4.809 11.409 -0.006 1.00 53.31 C ATOM 319 C GLY A 22 4.658 10.167 -0.861 1.00 15.05 C ATOM 320 O GLY A 22 5.123 10.128 -1.999 1.00 52.32 O ATOM 0 H GLY A 22 2.804 11.332 0.595 1.00 53.35 H new ATOM 0 HA2 GLY A 22 4.841 12.288 -0.650 1.00 53.31 H new ATOM 0 HA3 GLY A 22 5.761 11.368 0.524 1.00 53.31 H new