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 K(o=0,f=-1.2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.0171) USER MOD ----------------------------------------------------------------- ATOM 22 N TRP A 3 -12.619 -2.085 5.709 1.00 5.04 N ATOM 23 CA TRP A 3 -12.909 -0.690 6.014 1.00 62.43 C ATOM 24 C TRP A 3 -13.127 0.112 4.738 1.00 65.30 C ATOM 25 O TRP A 3 -13.824 1.128 4.742 1.00 71.10 O ATOM 26 CB TRP A 3 -11.768 -0.076 6.828 1.00 1.43 C ATOM 27 CG TRP A 3 -11.630 -0.671 8.197 1.00 21.41 C ATOM 28 CD1 TRP A 3 -10.670 -1.547 8.617 1.00 53.54 C ATOM 29 CD2 TRP A 3 -12.479 -0.434 9.325 1.00 73.13 C ATOM 30 NE1 TRP A 3 -10.872 -1.868 9.938 1.00 3.23 N ATOM 31 CE2 TRP A 3 -11.975 -1.197 10.395 1.00 33.14 C ATOM 32 CE3 TRP A 3 -13.616 0.352 9.535 1.00 1.23 C ATOM 33 CZ2 TRP A 3 -12.570 -1.198 11.654 1.00 75.23 C ATOM 34 CZ3 TRP A 3 -14.206 0.349 10.785 1.00 64.41 C ATOM 35 CH2 TRP A 3 -13.682 -0.421 11.832 1.00 3.00 C ATOM 0 HA TRP A 3 -13.825 -0.656 6.603 1.00 62.43 H new ATOM 0 HB2 TRP A 3 -10.832 -0.208 6.286 1.00 1.43 H new ATOM 0 HB3 TRP A 3 -11.934 0.997 6.921 1.00 1.43 H new ATOM 0 HD1 TRP A 3 -9.870 -1.931 8.002 1.00 53.54 H new ATOM 0 HE1 TRP A 3 -10.294 -2.503 10.489 1.00 3.23 H new ATOM 0 HE3 TRP A 3 -14.026 0.951 8.735 1.00 1.23 H new ATOM 0 HZ2 TRP A 3 -12.168 -1.791 12.462 1.00 75.23 H new ATOM 0 HZ3 TRP A 3 -15.086 0.951 10.958 1.00 64.41 H new ATOM 0 HH2 TRP A 3 -14.165 -0.401 12.798 1.00 3.00 H new ATOM 46 N ASP A 4 -12.528 -0.346 3.643 1.00 74.33 N ATOM 47 CA ASP A 4 -12.658 0.331 2.359 1.00 12.33 C ATOM 48 C ASP A 4 -14.037 0.086 1.754 1.00 42.21 C ATOM 49 O ASP A 4 -14.668 1.005 1.233 1.00 51.30 O ATOM 50 CB ASP A 4 -11.572 -0.148 1.394 1.00 13.45 C ATOM 51 CG ASP A 4 -10.206 0.414 1.734 1.00 40.42 C ATOM 52 OD1 ASP A 4 -9.611 1.090 0.869 1.00 53.00 O ATOM 53 OD2 ASP A 4 -9.732 0.178 2.864 1.00 20.52 O ATOM 0 H ASP A 4 -11.947 -1.184 3.620 1.00 74.33 H new ATOM 0 HA ASP A 4 -12.539 1.401 2.526 1.00 12.33 H new ATOM 0 HB2 ASP A 4 -11.528 -1.237 1.412 1.00 13.45 H new ATOM 0 HB3 ASP A 4 -11.839 0.143 0.378 1.00 13.45 H new ATOM 59 N ASP A 5 -14.498 -1.158 1.826 1.00 42.32 N ATOM 60 CA ASP A 5 -15.800 -1.523 1.285 1.00 15.13 C ATOM 61 C ASP A 5 -16.918 -1.118 2.241 1.00 23.31 C ATOM 62 O ASP A 5 -17.941 -0.576 1.821 1.00 72.14 O ATOM 63 CB ASP A 5 -15.863 -3.028 1.019 1.00 60.23 C ATOM 64 CG ASP A 5 -16.799 -3.376 -0.123 1.00 21.23 C ATOM 65 OD1 ASP A 5 -17.769 -4.124 0.112 1.00 51.42 O ATOM 66 OD2 ASP A 5 -16.559 -2.897 -1.252 1.00 41.01 O ATOM 0 H ASP A 5 -13.988 -1.931 2.254 1.00 42.32 H new ATOM 0 HA ASP A 5 -15.937 -0.989 0.345 1.00 15.13 H new ATOM 0 HB2 ASP A 5 -14.863 -3.396 0.790 1.00 60.23 H new ATOM 0 HB3 ASP A 5 -16.192 -3.540 1.923 1.00 60.23 H new ATOM 72 N ILE A 6 -16.716 -1.384 3.527 1.00 43.30 N ATOM 73 CA ILE A 6 -17.706 -1.047 4.541 1.00 74.24 C ATOM 74 C ILE A 6 -17.708 0.451 4.833 1.00 42.54 C ATOM 75 O ILE A 6 -18.747 1.107 4.765 1.00 53.43 O ATOM 76 CB ILE A 6 -17.452 -1.812 5.854 1.00 12.22 C ATOM 77 CG1 ILE A 6 -17.522 -3.322 5.610 1.00 23.21 C ATOM 78 CG2 ILE A 6 -18.459 -1.394 6.915 1.00 11.41 C ATOM 79 CD1 ILE A 6 -17.112 -4.147 6.810 1.00 31.23 C ATOM 0 H ILE A 6 -15.875 -1.832 3.891 1.00 43.30 H new ATOM 0 HA ILE A 6 -18.677 -1.339 4.141 1.00 74.24 H new ATOM 0 HB ILE A 6 -16.453 -1.566 6.214 1.00 12.22 H new ATOM 0 HG12 ILE A 6 -18.540 -3.589 5.326 1.00 23.21 H new ATOM 0 HG13 ILE A 6 -16.879 -3.576 4.767 1.00 23.21 H new ATOM 0 HG21 ILE A 6 -18.266 -1.943 7.836 1.00 11.41 H new ATOM 0 HG22 ILE A 6 -18.366 -0.325 7.104 1.00 11.41 H new ATOM 0 HG23 ILE A 6 -19.468 -1.614 6.566 1.00 11.41 H new ATOM 0 HD11 ILE A 6 -17.186 -5.207 6.565 1.00 31.23 H new ATOM 0 HD12 ILE A 6 -16.084 -3.908 7.082 1.00 31.23 H new ATOM 0 HD13 ILE A 6 -17.771 -3.922 7.649 1.00 31.23 H new ATOM 91 N GLY A 7 -16.533 0.985 5.153 1.00 42.32 N ATOM 92 CA GLY A 7 -16.420 2.402 5.447 1.00 54.24 C ATOM 93 C GLY A 7 -16.677 3.270 4.232 1.00 14.12 C ATOM 94 O GLY A 7 -17.279 4.338 4.340 1.00 31.24 O ATOM 0 H GLY A 7 -15.659 0.463 5.214 1.00 42.32 H new ATOM 0 HA2 GLY A 7 -17.128 2.664 6.233 1.00 54.24 H new ATOM 0 HA3 GLY A 7 -15.423 2.611 5.834 1.00 54.24 H new ATOM 98 N GLN A 8 -16.219 2.810 3.071 1.00 74.24 N ATOM 99 CA GLN A 8 -16.400 3.555 1.831 1.00 33.21 C ATOM 100 C GLN A 8 -15.981 5.010 2.002 1.00 40.31 C ATOM 101 O GLN A 8 -16.717 5.925 1.640 1.00 71.41 O ATOM 102 CB GLN A 8 -17.859 3.482 1.378 1.00 22.43 C ATOM 103 CG GLN A 8 -18.054 3.787 -0.099 1.00 40.11 C ATOM 104 CD GLN A 8 -19.514 3.971 -0.470 1.00 44.04 C ATOM 105 OE1 GLN A 8 -20.399 3.880 0.382 1.00 50.22 O ATOM 106 NE2 GLN A 8 -19.771 4.231 -1.745 1.00 2.24 N ATOM 0 H GLN A 8 -15.721 1.926 2.964 1.00 74.24 H new ATOM 0 HA GLN A 8 -15.766 3.102 1.069 1.00 33.21 H new ATOM 0 HB2 GLN A 8 -18.247 2.485 1.589 1.00 22.43 H new ATOM 0 HB3 GLN A 8 -18.449 4.185 1.966 1.00 22.43 H new ATOM 0 HG2 GLN A 8 -17.501 4.691 -0.355 1.00 40.11 H new ATOM 0 HG3 GLN A 8 -17.632 2.976 -0.692 1.00 40.11 H new ATOM 0 HE21 GLN A 8 -19.006 4.297 -2.416 1.00 2.24 H new ATOM 0 HE22 GLN A 8 -20.734 4.365 -2.054 1.00 2.24 H new ATOM 115 N GLY A 9 -14.790 5.217 2.557 1.00 35.00 N ATOM 116 CA GLY A 9 -14.294 6.564 2.768 1.00 5.14 C ATOM 117 C GLY A 9 -12.876 6.582 3.305 1.00 25.33 C ATOM 118 O GLY A 9 -11.947 6.994 2.610 1.00 3.11 O ATOM 0 H GLY A 9 -14.160 4.476 2.864 1.00 35.00 H new ATOM 0 HA2 GLY A 9 -14.330 7.113 1.827 1.00 5.14 H new ATOM 0 HA3 GLY A 9 -14.950 7.084 3.466 1.00 5.14 H new ATOM 122 N ILE A 10 -12.711 6.135 4.547 1.00 24.32 N ATOM 123 CA ILE A 10 -11.396 6.104 5.175 1.00 34.23 C ATOM 124 C ILE A 10 -10.394 5.344 4.316 1.00 3.10 C ATOM 125 O ILE A 10 -9.192 5.601 4.371 1.00 61.33 O ATOM 126 CB ILE A 10 -11.457 5.453 6.571 1.00 65.41 C ATOM 127 CG1 ILE A 10 -12.544 6.115 7.420 1.00 65.11 C ATOM 128 CG2 ILE A 10 -10.105 5.552 7.259 1.00 55.30 C ATOM 129 CD1 ILE A 10 -13.808 5.290 7.533 1.00 71.43 C ATOM 0 H ILE A 10 -13.469 5.791 5.136 1.00 24.32 H new ATOM 0 HA ILE A 10 -11.070 7.139 5.278 1.00 34.23 H new ATOM 0 HB ILE A 10 -11.707 4.399 6.454 1.00 65.41 H new ATOM 0 HG12 ILE A 10 -12.150 6.301 8.419 1.00 65.11 H new ATOM 0 HG13 ILE A 10 -12.790 7.085 6.989 1.00 65.11 H new ATOM 0 HG21 ILE A 10 -10.163 5.088 8.244 1.00 55.30 H new ATOM 0 HG22 ILE A 10 -9.353 5.038 6.660 1.00 55.30 H new ATOM 0 HG23 ILE A 10 -9.828 6.601 7.368 1.00 55.30 H new ATOM 0 HD11 ILE A 10 -14.535 5.820 8.149 1.00 71.43 H new ATOM 0 HD12 ILE A 10 -14.225 5.126 6.540 1.00 71.43 H new ATOM 0 HD13 ILE A 10 -13.576 4.329 7.992 1.00 71.43 H new ATOM 141 N GLY A 11 -10.896 4.405 3.518 1.00 62.43 N ATOM 142 CA GLY A 11 -10.030 3.623 2.655 1.00 40.13 C ATOM 143 C GLY A 11 -9.324 4.474 1.618 1.00 3.40 C ATOM 144 O GLY A 11 -8.101 4.416 1.486 1.00 65.45 O ATOM 0 H GLY A 11 -11.887 4.172 3.454 1.00 62.43 H new ATOM 0 HA2 GLY A 11 -9.288 3.106 3.263 1.00 40.13 H new ATOM 0 HA3 GLY A 11 -10.620 2.857 2.152 1.00 40.13 H new ATOM 148 N ARG A 12 -10.096 5.264 0.877 1.00 41.24 N ATOM 149 CA ARG A 12 -9.536 6.127 -0.156 1.00 10.33 C ATOM 150 C ARG A 12 -8.894 7.367 0.460 1.00 35.34 C ATOM 151 O ARG A 12 -7.909 7.892 -0.058 1.00 34.21 O ATOM 152 CB ARG A 12 -10.624 6.543 -1.147 1.00 13.30 C ATOM 153 CG ARG A 12 -11.312 5.368 -1.824 1.00 42.30 C ATOM 154 CD ARG A 12 -10.334 4.559 -2.663 1.00 33.41 C ATOM 155 NE ARG A 12 -10.957 3.365 -3.230 1.00 34.44 N ATOM 156 CZ ARG A 12 -11.735 3.382 -4.306 1.00 62.52 C ATOM 157 NH1 ARG A 12 -11.984 4.526 -4.931 1.00 73.32 N ATOM 158 NH2 ARG A 12 -12.266 2.254 -4.762 1.00 31.12 N ATOM 0 H ARG A 12 -11.110 5.324 0.973 1.00 41.24 H new ATOM 0 HA ARG A 12 -8.766 5.565 -0.685 1.00 10.33 H new ATOM 0 HB2 ARG A 12 -11.372 7.139 -0.624 1.00 13.30 H new ATOM 0 HB3 ARG A 12 -10.183 7.184 -1.910 1.00 13.30 H new ATOM 0 HG2 ARG A 12 -11.764 4.725 -1.069 1.00 42.30 H new ATOM 0 HG3 ARG A 12 -12.121 5.734 -2.457 1.00 42.30 H new ATOM 0 HD2 ARG A 12 -9.945 5.182 -3.468 1.00 33.41 H new ATOM 0 HD3 ARG A 12 -9.483 4.267 -2.047 1.00 33.41 H new ATOM 0 HE ARG A 12 -10.785 2.469 -2.774 1.00 34.44 H new ATOM 0 HH11 ARG A 12 -11.577 5.395 -4.585 1.00 73.32 H new ATOM 0 HH12 ARG A 12 -12.582 4.536 -5.757 1.00 73.32 H new ATOM 0 HH21 ARG A 12 -12.077 1.372 -4.286 1.00 31.12 H new ATOM 0 HH22 ARG A 12 -12.863 2.269 -5.589 1.00 31.12 H new ATOM 172 N VAL A 13 -9.460 7.830 1.571 1.00 30.02 N ATOM 173 CA VAL A 13 -8.944 9.007 2.258 1.00 72.31 C ATOM 174 C VAL A 13 -7.587 8.722 2.892 1.00 73.35 C ATOM 175 O VAL A 13 -6.683 9.557 2.850 1.00 32.31 O ATOM 176 CB VAL A 13 -9.917 9.493 3.349 1.00 71.31 C ATOM 177 CG1 VAL A 13 -9.345 10.701 4.075 1.00 71.51 C ATOM 178 CG2 VAL A 13 -11.275 9.816 2.745 1.00 15.01 C ATOM 0 H VAL A 13 -10.276 7.407 2.014 1.00 30.02 H new ATOM 0 HA VAL A 13 -8.834 9.789 1.507 1.00 72.31 H new ATOM 0 HB VAL A 13 -10.050 8.692 4.077 1.00 71.31 H new ATOM 0 HG11 VAL A 13 -10.046 11.030 4.842 1.00 71.51 H new ATOM 0 HG12 VAL A 13 -8.398 10.430 4.541 1.00 71.51 H new ATOM 0 HG13 VAL A 13 -9.181 11.509 3.363 1.00 71.51 H new ATOM 0 HG21 VAL A 13 -11.950 10.158 3.530 1.00 15.01 H new ATOM 0 HG22 VAL A 13 -11.163 10.600 1.996 1.00 15.01 H new ATOM 0 HG23 VAL A 13 -11.687 8.922 2.276 1.00 15.01 H new ATOM 188 N ALA A 14 -7.453 7.539 3.480 1.00 62.33 N ATOM 189 CA ALA A 14 -6.205 7.142 4.123 1.00 4.04 C ATOM 190 C ALA A 14 -5.027 7.287 3.167 1.00 3.21 C ATOM 191 O ALA A 14 -3.906 7.581 3.587 1.00 24.51 O ATOM 192 CB ALA A 14 -6.304 5.710 4.628 1.00 71.15 C ATOM 0 H ALA A 14 -8.192 6.838 3.525 1.00 62.33 H new ATOM 0 HA ALA A 14 -6.035 7.804 4.972 1.00 4.04 H new ATOM 0 HB1 ALA A 14 -5.366 5.427 5.105 1.00 71.15 H new ATOM 0 HB2 ALA A 14 -7.116 5.634 5.351 1.00 71.15 H new ATOM 0 HB3 ALA A 14 -6.501 5.041 3.790 1.00 71.15 H new ATOM 198 N TYR A 15 -5.284 7.077 1.881 1.00 34.41 N ATOM 199 CA TYR A 15 -4.243 7.180 0.866 1.00 63.23 C ATOM 200 C TYR A 15 -3.867 8.638 0.618 1.00 2.11 C ATOM 201 O TYR A 15 -2.733 8.946 0.251 1.00 11.21 O ATOM 202 CB TYR A 15 -4.707 6.531 -0.440 1.00 44.31 C ATOM 203 CG TYR A 15 -3.696 6.634 -1.559 1.00 53.01 C ATOM 204 CD1 TYR A 15 -2.532 5.872 -1.542 1.00 33.55 C ATOM 205 CD2 TYR A 15 -3.904 7.488 -2.634 1.00 5.21 C ATOM 206 CE1 TYR A 15 -1.606 5.962 -2.563 1.00 34.50 C ATOM 207 CE2 TYR A 15 -2.984 7.583 -3.660 1.00 5.23 C ATOM 208 CZ TYR A 15 -1.836 6.818 -3.619 1.00 40.10 C ATOM 209 OH TYR A 15 -0.915 6.910 -4.638 1.00 62.30 O ATOM 0 H TYR A 15 -6.205 6.834 1.517 1.00 34.41 H new ATOM 0 HA TYR A 15 -3.361 6.653 1.231 1.00 63.23 H new ATOM 0 HB2 TYR A 15 -4.927 5.479 -0.256 1.00 44.31 H new ATOM 0 HB3 TYR A 15 -5.638 7.000 -0.758 1.00 44.31 H new ATOM 0 HD1 TYR A 15 -2.350 5.199 -0.717 1.00 33.55 H new ATOM 0 HD2 TYR A 15 -4.801 8.089 -2.669 1.00 5.21 H new ATOM 0 HE1 TYR A 15 -0.707 5.365 -2.534 1.00 34.50 H new ATOM 0 HE2 TYR A 15 -3.162 8.252 -4.489 1.00 5.23 H new ATOM 0 HH TYR A 15 -1.228 7.557 -5.305 1.00 62.30 H new ATOM 219 N TRP A 16 -4.829 9.531 0.820 1.00 23.20 N ATOM 220 CA TRP A 16 -4.600 10.958 0.619 1.00 43.34 C ATOM 221 C TRP A 16 -3.850 11.562 1.802 1.00 11.11 C ATOM 222 O TRP A 16 -2.909 12.337 1.623 1.00 34.53 O ATOM 223 CB TRP A 16 -5.930 11.684 0.418 1.00 20.22 C ATOM 224 CG TRP A 16 -6.400 11.681 -1.005 1.00 33.35 C ATOM 225 CD1 TRP A 16 -7.295 10.819 -1.571 1.00 0.51 C ATOM 226 CD2 TRP A 16 -6.000 12.583 -2.043 1.00 72.34 C ATOM 227 NE1 TRP A 16 -7.474 11.128 -2.897 1.00 61.14 N ATOM 228 CE2 TRP A 16 -6.691 12.208 -3.211 1.00 70.22 C ATOM 229 CE3 TRP A 16 -5.127 13.674 -2.097 1.00 21.15 C ATOM 230 CZ2 TRP A 16 -6.533 12.883 -4.419 1.00 70.22 C ATOM 231 CZ3 TRP A 16 -4.971 14.341 -3.295 1.00 22.23 C ATOM 232 CH2 TRP A 16 -5.671 13.946 -4.443 1.00 15.44 C ATOM 0 H TRP A 16 -5.774 9.293 1.122 1.00 23.20 H new ATOM 0 HA TRP A 16 -3.988 11.080 -0.275 1.00 43.34 H new ATOM 0 HB2 TRP A 16 -6.689 11.216 1.045 1.00 20.22 H new ATOM 0 HB3 TRP A 16 -5.828 12.715 0.757 1.00 20.22 H new ATOM 0 HD1 TRP A 16 -7.790 10.012 -1.052 1.00 0.51 H new ATOM 0 HE1 TRP A 16 -8.090 10.634 -3.543 1.00 61.14 H new ATOM 0 HE3 TRP A 16 -4.585 13.989 -1.218 1.00 21.15 H new ATOM 0 HZ2 TRP A 16 -7.071 12.579 -5.305 1.00 70.22 H new ATOM 0 HZ3 TRP A 16 -4.297 15.183 -3.349 1.00 22.23 H new ATOM 0 HH2 TRP A 16 -5.528 14.491 -5.364 1.00 15.44 H new ATOM 243 N VAL A 17 -4.271 11.201 3.010 1.00 34.03 N ATOM 244 CA VAL A 17 -3.638 11.706 4.222 1.00 31.52 C ATOM 245 C VAL A 17 -2.217 11.173 4.363 1.00 15.44 C ATOM 246 O VAL A 17 -1.328 11.865 4.855 1.00 71.35 O ATOM 247 CB VAL A 17 -4.446 11.326 5.477 1.00 53.22 C ATOM 248 CG1 VAL A 17 -4.549 9.814 5.608 1.00 62.21 C ATOM 249 CG2 VAL A 17 -3.815 11.935 6.720 1.00 1.54 C ATOM 0 H VAL A 17 -5.048 10.561 3.175 1.00 34.03 H new ATOM 0 HA VAL A 17 -3.607 12.792 4.135 1.00 31.52 H new ATOM 0 HB VAL A 17 -5.454 11.727 5.375 1.00 53.22 H new ATOM 0 HG11 VAL A 17 -5.123 9.564 6.500 1.00 62.21 H new ATOM 0 HG12 VAL A 17 -5.048 9.406 4.729 1.00 62.21 H new ATOM 0 HG13 VAL A 17 -3.549 9.387 5.689 1.00 62.21 H new ATOM 0 HG21 VAL A 17 -4.398 11.657 7.598 1.00 1.54 H new ATOM 0 HG22 VAL A 17 -2.796 11.565 6.829 1.00 1.54 H new ATOM 0 HG23 VAL A 17 -3.798 13.021 6.625 1.00 1.54 H new ATOM 259 N GLY A 18 -2.010 9.933 3.927 1.00 13.43 N ATOM 260 CA GLY A 18 -0.696 9.326 4.014 1.00 31.20 C ATOM 261 C GLY A 18 0.312 9.992 3.097 1.00 63.00 C ATOM 262 O GLY A 18 1.456 10.226 3.486 1.00 32.25 O ATOM 0 H GLY A 18 -2.730 9.339 3.515 1.00 13.43 H new ATOM 0 HA2 GLY A 18 -0.340 9.383 5.043 1.00 31.20 H new ATOM 0 HA3 GLY A 18 -0.770 8.268 3.761 1.00 31.20 H new ATOM 266 N LYS A 19 -0.113 10.295 1.875 1.00 64.31 N ATOM 267 CA LYS A 19 0.760 10.938 0.900 1.00 72.11 C ATOM 268 C LYS A 19 0.996 12.400 1.260 1.00 72.33 C ATOM 269 O LYS A 19 2.067 12.948 1.006 1.00 62.11 O ATOM 270 CB LYS A 19 0.152 10.837 -0.502 1.00 42.31 C ATOM 271 CG LYS A 19 -1.175 11.562 -0.642 1.00 45.14 C ATOM 272 CD LYS A 19 -1.666 11.555 -2.080 1.00 42.14 C ATOM 273 CE LYS A 19 -1.404 12.886 -2.767 1.00 54.41 C ATOM 274 NZ LYS A 19 -0.049 12.935 -3.384 1.00 12.41 N ATOM 0 H LYS A 19 -1.056 10.106 1.536 1.00 64.31 H new ATOM 0 HA LYS A 19 1.720 10.422 0.912 1.00 72.11 H new ATOM 0 HB2 LYS A 19 0.858 11.245 -1.225 1.00 42.31 H new ATOM 0 HB3 LYS A 19 0.011 9.786 -0.753 1.00 42.31 H new ATOM 0 HG2 LYS A 19 -1.918 11.089 -0.001 1.00 45.14 H new ATOM 0 HG3 LYS A 19 -1.066 12.591 -0.299 1.00 45.14 H new ATOM 0 HD2 LYS A 19 -1.169 10.756 -2.631 1.00 42.14 H new ATOM 0 HD3 LYS A 19 -2.734 11.339 -2.099 1.00 42.14 H new ATOM 0 HE2 LYS A 19 -2.159 13.053 -3.535 1.00 54.41 H new ATOM 0 HE3 LYS A 19 -1.502 13.694 -2.042 1.00 54.41 H new ATOM 0 HZ1 LYS A 19 0.485 13.734 -2.986 1.00 12.41 H new ATOM 0 HZ2 LYS A 19 0.455 12.048 -3.185 1.00 12.41 H new ATOM 0 HZ3 LYS A 19 -0.140 13.058 -4.413 1.00 12.41 H new ATOM 288 N ALA A 20 -0.014 13.028 1.855 1.00 62.44 N ATOM 289 CA ALA A 20 0.085 14.427 2.254 1.00 61.04 C ATOM 290 C ALA A 20 1.043 14.595 3.430 1.00 22.23 C ATOM 291 O ALA A 20 1.678 15.640 3.581 1.00 10.23 O ATOM 292 CB ALA A 20 -1.290 14.973 2.608 1.00 52.13 C ATOM 0 H ALA A 20 -0.909 12.590 2.071 1.00 62.44 H new ATOM 0 HA ALA A 20 0.482 14.993 1.412 1.00 61.04 H new ATOM 0 HB1 ALA A 20 -1.201 16.018 2.904 1.00 52.13 H new ATOM 0 HB2 ALA A 20 -1.946 14.896 1.741 1.00 52.13 H new ATOM 0 HB3 ALA A 20 -1.709 14.397 3.433 1.00 52.13 H new ATOM 298 N LEU A 21 1.141 13.563 4.260 1.00 73.52 N ATOM 299 CA LEU A 21 2.020 13.600 5.423 1.00 12.44 C ATOM 300 C LEU A 21 3.428 13.144 5.054 1.00 43.13 C ATOM 301 O LEU A 21 4.405 13.542 5.690 1.00 0.40 O ATOM 302 CB LEU A 21 1.461 12.711 6.536 1.00 41.42 C ATOM 303 CG LEU A 21 0.412 13.354 7.445 1.00 1.41 C ATOM 304 CD1 LEU A 21 -0.373 12.286 8.193 1.00 22.24 C ATOM 305 CD2 LEU A 21 1.072 14.316 8.424 1.00 24.21 C ATOM 0 H LEU A 21 0.623 12.691 4.150 1.00 73.52 H new ATOM 0 HA LEU A 21 2.071 14.629 5.778 1.00 12.44 H new ATOM 0 HB2 LEU A 21 1.022 11.824 6.079 1.00 41.42 H new ATOM 0 HB3 LEU A 21 2.292 12.373 7.156 1.00 41.42 H new ATOM 0 HG LEU A 21 -0.283 13.919 6.823 1.00 1.41 H new ATOM 0 HD11 LEU A 21 -1.115 12.762 8.835 1.00 22.24 H new ATOM 0 HD12 LEU A 21 -0.876 11.636 7.477 1.00 22.24 H new ATOM 0 HD13 LEU A 21 0.309 11.694 8.804 1.00 22.24 H new ATOM 0 HD21 LEU A 21 0.311 14.764 9.063 1.00 24.21 H new ATOM 0 HD22 LEU A 21 1.789 13.773 9.040 1.00 24.21 H new ATOM 0 HD23 LEU A 21 1.589 15.100 7.871 1.00 24.21 H new ATOM 317 N GLY A 22 3.526 12.312 4.023 1.00 30.33 N ATOM 318 CA GLY A 22 4.819 11.821 3.585 1.00 51.44 C ATOM 319 C GLY A 22 5.260 10.590 4.351 1.00 41.35 C ATOM 320 O GLY A 22 6.367 10.549 4.888 1.00 13.31 O ATOM 0 H GLY A 22 2.732 11.969 3.482 1.00 30.33 H new ATOM 0 HA2 GLY A 22 4.774 11.587 2.521 1.00 51.44 H new ATOM 0 HA3 GLY A 22 5.564 12.608 3.707 1.00 51.44 H new