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 Set 1.1: A 15 TYR OH : rot 165:sc= 0.207 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 178:sc= 1.68 (180deg=0.811) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 22 N TRP A 3 -21.170 -0.178 6.123 1.00 61.35 N ATOM 23 CA TRP A 3 -19.813 -0.619 5.819 1.00 30.44 C ATOM 24 C TRP A 3 -19.497 -0.421 4.340 1.00 70.14 C ATOM 25 O TRP A 3 -18.334 -0.264 3.961 1.00 52.11 O ATOM 26 CB TRP A 3 -19.639 -2.090 6.197 1.00 44.03 C ATOM 27 CG TRP A 3 -19.719 -2.336 7.673 1.00 74.24 C ATOM 28 CD1 TRP A 3 -20.760 -2.897 8.356 1.00 40.41 C ATOM 29 CD2 TRP A 3 -18.717 -2.029 8.650 1.00 23.41 C ATOM 30 NE1 TRP A 3 -20.467 -2.956 9.697 1.00 63.34 N ATOM 31 CE2 TRP A 3 -19.219 -2.431 9.903 1.00 73.32 C ATOM 32 CE3 TRP A 3 -17.444 -1.455 8.587 1.00 12.12 C ATOM 33 CZ2 TRP A 3 -18.493 -2.275 11.081 1.00 50.03 C ATOM 34 CZ3 TRP A 3 -16.726 -1.301 9.757 1.00 63.44 C ATOM 35 CH2 TRP A 3 -17.250 -1.709 10.990 1.00 54.13 C ATOM 0 HA TRP A 3 -19.119 -0.015 6.404 1.00 30.44 H new ATOM 0 HB2 TRP A 3 -20.406 -2.680 5.695 1.00 44.03 H new ATOM 0 HB3 TRP A 3 -18.675 -2.441 5.829 1.00 44.03 H new ATOM 0 HD1 TRP A 3 -21.679 -3.244 7.908 1.00 40.41 H new ATOM 0 HE1 TRP A 3 -21.080 -3.330 10.422 1.00 63.34 H new ATOM 0 HE3 TRP A 3 -17.030 -1.138 7.641 1.00 12.12 H new ATOM 0 HZ2 TRP A 3 -18.896 -2.589 12.032 1.00 50.03 H new ATOM 0 HZ3 TRP A 3 -15.742 -0.858 9.720 1.00 63.44 H new ATOM 0 HH2 TRP A 3 -16.662 -1.575 11.886 1.00 54.13 H new ATOM 46 N ASP A 4 -20.533 -0.428 3.511 1.00 30.42 N ATOM 47 CA ASP A 4 -20.363 -0.247 2.074 1.00 33.03 C ATOM 48 C ASP A 4 -20.056 1.209 1.741 1.00 62.23 C ATOM 49 O ASP A 4 -19.181 1.500 0.925 1.00 50.02 O ATOM 50 CB ASP A 4 -21.622 -0.698 1.329 1.00 41.01 C ATOM 51 CG ASP A 4 -21.622 -2.186 1.041 1.00 63.43 C ATOM 52 OD1 ASP A 4 -21.153 -2.959 1.904 1.00 23.35 O ATOM 53 OD2 ASP A 4 -22.090 -2.578 -0.048 1.00 45.44 O ATOM 0 H ASP A 4 -21.500 -0.557 3.808 1.00 30.42 H new ATOM 0 HA ASP A 4 -19.520 -0.860 1.754 1.00 33.03 H new ATOM 0 HB2 ASP A 4 -22.501 -0.446 1.922 1.00 41.01 H new ATOM 0 HB3 ASP A 4 -21.702 -0.149 0.391 1.00 41.01 H new ATOM 59 N ASP A 5 -20.782 2.122 2.378 1.00 60.04 N ATOM 60 CA ASP A 5 -20.587 3.549 2.150 1.00 61.15 C ATOM 61 C ASP A 5 -19.375 4.061 2.921 1.00 65.45 C ATOM 62 O ASP A 5 -18.563 4.820 2.388 1.00 13.03 O ATOM 63 CB ASP A 5 -21.837 4.330 2.565 1.00 42.52 C ATOM 64 CG ASP A 5 -23.024 4.038 1.668 1.00 44.01 C ATOM 65 OD1 ASP A 5 -24.154 3.952 2.189 1.00 75.51 O ATOM 66 OD2 ASP A 5 -22.821 3.899 0.444 1.00 33.21 O ATOM 0 H ASP A 5 -21.511 1.899 3.056 1.00 60.04 H new ATOM 0 HA ASP A 5 -20.410 3.701 1.085 1.00 61.15 H new ATOM 0 HB2 ASP A 5 -22.093 4.081 3.595 1.00 42.52 H new ATOM 0 HB3 ASP A 5 -21.620 5.398 2.540 1.00 42.52 H new ATOM 72 N ILE A 6 -19.257 3.642 4.176 1.00 63.25 N ATOM 73 CA ILE A 6 -18.142 4.059 5.019 1.00 60.33 C ATOM 74 C ILE A 6 -16.859 3.331 4.634 1.00 13.41 C ATOM 75 O ILE A 6 -15.834 3.956 4.371 1.00 53.24 O ATOM 76 CB ILE A 6 -18.438 3.804 6.508 1.00 72.24 C ATOM 77 CG1 ILE A 6 -19.677 4.584 6.947 1.00 22.25 C ATOM 78 CG2 ILE A 6 -17.236 4.188 7.360 1.00 1.52 C ATOM 79 CD1 ILE A 6 -20.137 4.253 8.350 1.00 42.22 C ATOM 0 H ILE A 6 -19.919 3.014 4.632 1.00 63.25 H new ATOM 0 HA ILE A 6 -18.009 5.129 4.861 1.00 60.33 H new ATOM 0 HB ILE A 6 -18.634 2.741 6.646 1.00 72.24 H new ATOM 0 HG12 ILE A 6 -19.464 5.651 6.886 1.00 22.25 H new ATOM 0 HG13 ILE A 6 -20.490 4.380 6.250 1.00 22.25 H new ATOM 0 HG21 ILE A 6 -17.460 4.002 8.410 1.00 1.52 H new ATOM 0 HG22 ILE A 6 -16.374 3.592 7.062 1.00 1.52 H new ATOM 0 HG23 ILE A 6 -17.012 5.245 7.218 1.00 1.52 H new ATOM 0 HD11 ILE A 6 -21.020 4.844 8.592 1.00 42.22 H new ATOM 0 HD12 ILE A 6 -20.382 3.193 8.412 1.00 42.22 H new ATOM 0 HD13 ILE A 6 -19.341 4.483 9.058 1.00 42.22 H new ATOM 91 N GLY A 7 -16.927 2.003 4.601 1.00 44.42 N ATOM 92 CA GLY A 7 -15.765 1.209 4.246 1.00 3.14 C ATOM 93 C GLY A 7 -15.165 1.623 2.916 1.00 62.21 C ATOM 94 O GLY A 7 -13.973 1.431 2.680 1.00 21.55 O ATOM 0 H GLY A 7 -17.766 1.463 4.814 1.00 44.42 H new ATOM 0 HA2 GLY A 7 -15.011 1.305 5.027 1.00 3.14 H new ATOM 0 HA3 GLY A 7 -16.047 0.157 4.202 1.00 3.14 H new ATOM 98 N GLN A 8 -15.995 2.190 2.045 1.00 74.13 N ATOM 99 CA GLN A 8 -15.540 2.628 0.732 1.00 25.55 C ATOM 100 C GLN A 8 -14.597 3.819 0.852 1.00 74.45 C ATOM 101 O GLN A 8 -13.734 4.031 0.002 1.00 12.24 O ATOM 102 CB GLN A 8 -16.734 2.996 -0.150 1.00 74.44 C ATOM 103 CG GLN A 8 -17.095 1.921 -1.163 1.00 22.12 C ATOM 104 CD GLN A 8 -18.198 2.359 -2.108 1.00 30.53 C ATOM 105 OE1 GLN A 8 -18.908 3.331 -1.845 1.00 12.40 O ATOM 106 NE2 GLN A 8 -18.345 1.643 -3.216 1.00 22.33 N ATOM 0 H GLN A 8 -16.985 2.356 2.226 1.00 74.13 H new ATOM 0 HA GLN A 8 -14.998 1.803 0.271 1.00 25.55 H new ATOM 0 HB2 GLN A 8 -17.598 3.190 0.485 1.00 74.44 H new ATOM 0 HB3 GLN A 8 -16.513 3.923 -0.679 1.00 74.44 H new ATOM 0 HG2 GLN A 8 -16.209 1.659 -1.741 1.00 22.12 H new ATOM 0 HG3 GLN A 8 -17.409 1.020 -0.636 1.00 22.12 H new ATOM 0 HE21 GLN A 8 -17.734 0.846 -3.393 1.00 22.33 H new ATOM 0 HE22 GLN A 8 -19.069 1.890 -3.891 1.00 22.33 H new ATOM 115 N GLY A 9 -14.768 4.599 1.916 1.00 42.52 N ATOM 116 CA GLY A 9 -13.925 5.762 2.129 1.00 13.11 C ATOM 117 C GLY A 9 -12.669 5.431 2.911 1.00 45.01 C ATOM 118 O GLY A 9 -11.555 5.687 2.448 1.00 34.25 O ATOM 0 H GLY A 9 -15.476 4.446 2.634 1.00 42.52 H new ATOM 0 HA2 GLY A 9 -13.648 6.188 1.165 1.00 13.11 H new ATOM 0 HA3 GLY A 9 -14.492 6.525 2.663 1.00 13.11 H new ATOM 122 N ILE A 10 -12.845 4.864 4.099 1.00 3.40 N ATOM 123 CA ILE A 10 -11.716 4.498 4.946 1.00 50.21 C ATOM 124 C ILE A 10 -10.768 3.549 4.221 1.00 20.03 C ATOM 125 O ILE A 10 -9.580 3.487 4.532 1.00 4.33 O ATOM 126 CB ILE A 10 -12.185 3.836 6.254 1.00 24.44 C ATOM 127 CG1 ILE A 10 -10.998 3.615 7.194 1.00 72.40 C ATOM 128 CG2 ILE A 10 -12.886 2.519 5.959 1.00 13.04 C ATOM 129 CD1 ILE A 10 -11.277 4.018 8.625 1.00 4.04 C ATOM 0 H ILE A 10 -13.759 4.648 4.497 1.00 3.40 H new ATOM 0 HA ILE A 10 -11.189 5.422 5.184 1.00 50.21 H new ATOM 0 HB ILE A 10 -12.895 4.501 6.746 1.00 24.44 H new ATOM 0 HG12 ILE A 10 -10.717 2.562 7.170 1.00 72.40 H new ATOM 0 HG13 ILE A 10 -10.143 4.182 6.826 1.00 72.40 H new ATOM 0 HG21 ILE A 10 -13.212 2.063 6.894 1.00 13.04 H new ATOM 0 HG22 ILE A 10 -13.752 2.702 5.323 1.00 13.04 H new ATOM 0 HG23 ILE A 10 -12.197 1.847 5.448 1.00 13.04 H new ATOM 0 HD11 ILE A 10 -10.392 3.834 9.234 1.00 4.04 H new ATOM 0 HD12 ILE A 10 -11.529 5.078 8.662 1.00 4.04 H new ATOM 0 HD13 ILE A 10 -12.112 3.433 9.012 1.00 4.04 H new ATOM 141 N GLY A 11 -11.302 2.816 3.249 1.00 22.01 N ATOM 142 CA GLY A 11 -10.490 1.882 2.492 1.00 45.43 C ATOM 143 C GLY A 11 -9.952 2.487 1.210 1.00 3.10 C ATOM 144 O GLY A 11 -9.714 1.778 0.233 1.00 50.43 O ATOM 0 H GLY A 11 -12.283 2.853 2.972 1.00 22.01 H new ATOM 0 HA2 GLY A 11 -9.657 1.547 3.109 1.00 45.43 H new ATOM 0 HA3 GLY A 11 -11.084 1.000 2.252 1.00 45.43 H new ATOM 148 N ARG A 12 -9.761 3.803 1.214 1.00 30.55 N ATOM 149 CA ARG A 12 -9.252 4.504 0.040 1.00 14.24 C ATOM 150 C ARG A 12 -8.532 5.787 0.445 1.00 13.25 C ATOM 151 O ARG A 12 -7.475 6.115 -0.095 1.00 32.13 O ATOM 152 CB ARG A 12 -10.396 4.828 -0.922 1.00 30.03 C ATOM 153 CG ARG A 12 -10.845 3.641 -1.759 1.00 1.40 C ATOM 154 CD ARG A 12 -9.726 3.141 -2.660 1.00 72.53 C ATOM 155 NE ARG A 12 -9.492 1.709 -2.497 1.00 33.05 N ATOM 156 CZ ARG A 12 -8.836 0.965 -3.382 1.00 62.11 C ATOM 157 NH1 ARG A 12 -8.350 1.518 -4.486 1.00 52.25 N ATOM 158 NH2 ARG A 12 -8.664 -0.332 -3.164 1.00 61.05 N ATOM 0 H ARG A 12 -9.951 4.404 2.016 1.00 30.55 H new ATOM 0 HA ARG A 12 -8.539 3.851 -0.463 1.00 14.24 H new ATOM 0 HB2 ARG A 12 -11.246 5.200 -0.350 1.00 30.03 H new ATOM 0 HB3 ARG A 12 -10.083 5.633 -1.587 1.00 30.03 H new ATOM 0 HG2 ARG A 12 -11.173 2.835 -1.103 1.00 1.40 H new ATOM 0 HG3 ARG A 12 -11.703 3.927 -2.367 1.00 1.40 H new ATOM 0 HD2 ARG A 12 -9.976 3.352 -3.700 1.00 72.53 H new ATOM 0 HD3 ARG A 12 -8.809 3.686 -2.436 1.00 72.53 H new ATOM 0 HE ARG A 12 -9.852 1.254 -1.658 1.00 33.05 H new ATOM 0 HH11 ARG A 12 -8.480 2.515 -4.656 1.00 52.25 H new ATOM 0 HH12 ARG A 12 -7.847 0.946 -5.164 1.00 52.25 H new ATOM 0 HH21 ARG A 12 -9.035 -0.760 -2.316 1.00 61.05 H new ATOM 0 HH22 ARG A 12 -8.160 -0.901 -3.844 1.00 61.05 H new ATOM 172 N VAL A 13 -9.112 6.510 1.397 1.00 62.53 N ATOM 173 CA VAL A 13 -8.527 7.758 1.874 1.00 15.21 C ATOM 174 C VAL A 13 -7.369 7.490 2.830 1.00 30.31 C ATOM 175 O VAL A 13 -6.390 8.236 2.860 1.00 13.53 O ATOM 176 CB VAL A 13 -9.575 8.634 2.587 1.00 21.23 C ATOM 177 CG1 VAL A 13 -8.937 9.916 3.103 1.00 55.00 C ATOM 178 CG2 VAL A 13 -10.733 8.944 1.650 1.00 44.04 C ATOM 0 H VAL A 13 -9.987 6.253 1.854 1.00 62.53 H new ATOM 0 HA VAL A 13 -8.157 8.290 0.998 1.00 15.21 H new ATOM 0 HB VAL A 13 -9.966 8.082 3.442 1.00 21.23 H new ATOM 0 HG11 VAL A 13 -9.692 10.522 3.604 1.00 55.00 H new ATOM 0 HG12 VAL A 13 -8.144 9.669 3.808 1.00 55.00 H new ATOM 0 HG13 VAL A 13 -8.518 10.476 2.267 1.00 55.00 H new ATOM 0 HG21 VAL A 13 -11.465 9.564 2.168 1.00 44.04 H new ATOM 0 HG22 VAL A 13 -10.361 9.477 0.775 1.00 44.04 H new ATOM 0 HG23 VAL A 13 -11.204 8.013 1.334 1.00 44.04 H new ATOM 188 N ALA A 14 -7.489 6.422 3.612 1.00 22.11 N ATOM 189 CA ALA A 14 -6.452 6.055 4.568 1.00 12.02 C ATOM 190 C ALA A 14 -5.091 5.946 3.887 1.00 0.22 C ATOM 191 O ALA A 14 -4.060 6.250 4.488 1.00 20.02 O ATOM 192 CB ALA A 14 -6.807 4.743 5.254 1.00 44.14 C ATOM 0 H ALA A 14 -8.294 5.796 3.602 1.00 22.11 H new ATOM 0 HA ALA A 14 -6.391 6.841 5.320 1.00 12.02 H new ATOM 0 HB1 ALA A 14 -6.024 4.481 5.965 1.00 44.14 H new ATOM 0 HB2 ALA A 14 -7.754 4.853 5.782 1.00 44.14 H new ATOM 0 HB3 ALA A 14 -6.897 3.955 4.507 1.00 44.14 H new ATOM 198 N TYR A 15 -5.096 5.512 2.632 1.00 1.31 N ATOM 199 CA TYR A 15 -3.862 5.361 1.870 1.00 54.42 C ATOM 200 C TYR A 15 -3.292 6.721 1.482 1.00 15.53 C ATOM 201 O TYR A 15 -2.080 6.880 1.332 1.00 32.24 O ATOM 202 CB TYR A 15 -4.112 4.523 0.615 1.00 51.25 C ATOM 203 CG TYR A 15 -2.888 4.359 -0.257 1.00 51.43 C ATOM 204 CD1 TYR A 15 -1.744 3.734 0.227 1.00 52.11 C ATOM 205 CD2 TYR A 15 -2.874 4.830 -1.563 1.00 22.01 C ATOM 206 CE1 TYR A 15 -0.624 3.583 -0.566 1.00 45.23 C ATOM 207 CE2 TYR A 15 -1.757 4.681 -2.364 1.00 20.13 C ATOM 208 CZ TYR A 15 -0.635 4.059 -1.861 1.00 14.30 C ATOM 209 OH TYR A 15 0.479 3.911 -2.655 1.00 63.31 O ATOM 0 H TYR A 15 -5.941 5.258 2.120 1.00 1.31 H new ATOM 0 HA TYR A 15 -3.135 4.849 2.501 1.00 54.42 H new ATOM 0 HB2 TYR A 15 -4.471 3.538 0.912 1.00 51.25 H new ATOM 0 HB3 TYR A 15 -4.905 4.988 0.030 1.00 51.25 H new ATOM 0 HD1 TYR A 15 -1.731 3.360 1.240 1.00 52.11 H new ATOM 0 HD2 TYR A 15 -3.750 5.321 -1.960 1.00 22.01 H new ATOM 0 HE1 TYR A 15 0.256 3.095 -0.175 1.00 45.23 H new ATOM 0 HE2 TYR A 15 -1.764 5.050 -3.379 1.00 20.13 H new ATOM 0 HH TYR A 15 0.238 4.074 -3.591 1.00 63.31 H new ATOM 219 N TRP A 16 -4.174 7.702 1.322 1.00 33.10 N ATOM 220 CA TRP A 16 -3.759 9.051 0.950 1.00 51.32 C ATOM 221 C TRP A 16 -3.206 9.801 2.157 1.00 42.11 C ATOM 222 O TRP A 16 -2.171 10.462 2.068 1.00 64.21 O ATOM 223 CB TRP A 16 -4.936 9.819 0.352 1.00 24.12 C ATOM 224 CG TRP A 16 -5.121 9.575 -1.116 1.00 75.12 C ATOM 225 CD1 TRP A 16 -5.971 8.676 -1.695 1.00 15.31 C ATOM 226 CD2 TRP A 16 -4.442 10.236 -2.188 1.00 2.45 C ATOM 227 NE1 TRP A 16 -5.861 8.736 -3.063 1.00 43.13 N ATOM 228 CE2 TRP A 16 -4.930 9.687 -3.390 1.00 3.22 C ATOM 229 CE3 TRP A 16 -3.470 11.237 -2.251 1.00 52.03 C ATOM 230 CZ2 TRP A 16 -4.477 10.108 -4.638 1.00 45.22 C ATOM 231 CZ3 TRP A 16 -3.022 11.653 -3.490 1.00 41.24 C ATOM 232 CH2 TRP A 16 -3.524 11.090 -4.669 1.00 71.00 C ATOM 0 H TRP A 16 -5.180 7.589 1.444 1.00 33.10 H new ATOM 0 HA TRP A 16 -2.969 8.971 0.203 1.00 51.32 H new ATOM 0 HB2 TRP A 16 -5.849 9.538 0.878 1.00 24.12 H new ATOM 0 HB3 TRP A 16 -4.787 10.886 0.520 1.00 24.12 H new ATOM 0 HD1 TRP A 16 -6.633 8.015 -1.156 1.00 15.31 H new ATOM 0 HE1 TRP A 16 -6.386 8.166 -3.726 1.00 43.13 H new ATOM 0 HE3 TRP A 16 -3.076 11.678 -1.347 1.00 52.03 H new ATOM 0 HZ2 TRP A 16 -4.864 9.675 -5.549 1.00 45.22 H new ATOM 0 HZ3 TRP A 16 -2.271 12.427 -3.550 1.00 41.24 H new ATOM 0 HH2 TRP A 16 -3.152 11.437 -5.622 1.00 71.00 H new ATOM 243 N VAL A 17 -3.900 9.693 3.286 1.00 43.21 N ATOM 244 CA VAL A 17 -3.477 10.360 4.510 1.00 45.44 C ATOM 245 C VAL A 17 -2.180 9.760 5.043 1.00 50.42 C ATOM 246 O VAL A 17 -1.340 10.465 5.599 1.00 31.14 O ATOM 247 CB VAL A 17 -4.558 10.269 5.602 1.00 15.25 C ATOM 248 CG1 VAL A 17 -4.852 8.815 5.944 1.00 64.31 C ATOM 249 CG2 VAL A 17 -4.132 11.039 6.842 1.00 64.13 C ATOM 0 H VAL A 17 -4.758 9.149 3.377 1.00 43.21 H new ATOM 0 HA VAL A 17 -3.313 11.408 4.258 1.00 45.44 H new ATOM 0 HB VAL A 17 -5.473 10.721 5.219 1.00 15.25 H new ATOM 0 HG11 VAL A 17 -5.619 8.771 6.718 1.00 64.31 H new ATOM 0 HG12 VAL A 17 -5.205 8.296 5.053 1.00 64.31 H new ATOM 0 HG13 VAL A 17 -3.943 8.335 6.306 1.00 64.31 H new ATOM 0 HG21 VAL A 17 -4.909 10.963 7.602 1.00 64.13 H new ATOM 0 HG22 VAL A 17 -3.203 10.620 7.229 1.00 64.13 H new ATOM 0 HG23 VAL A 17 -3.978 12.087 6.585 1.00 64.13 H new ATOM 259 N GLY A 18 -2.024 8.451 4.869 1.00 61.23 N ATOM 260 CA GLY A 18 -0.828 7.778 5.338 1.00 11.24 C ATOM 261 C GLY A 18 0.412 8.200 4.573 1.00 41.24 C ATOM 262 O GLY A 18 1.469 8.420 5.165 1.00 3.13 O ATOM 0 H GLY A 18 -2.705 7.845 4.411 1.00 61.23 H new ATOM 0 HA2 GLY A 18 -0.687 7.990 6.398 1.00 11.24 H new ATOM 0 HA3 GLY A 18 -0.960 6.700 5.244 1.00 11.24 H new ATOM 266 N LYS A 19 0.283 8.309 3.255 1.00 64.23 N ATOM 267 CA LYS A 19 1.401 8.708 2.408 1.00 53.51 C ATOM 268 C LYS A 19 1.711 10.191 2.577 1.00 74.50 C ATOM 269 O LYS A 19 2.865 10.610 2.484 1.00 24.11 O ATOM 270 CB LYS A 19 1.090 8.405 0.942 1.00 25.44 C ATOM 271 CG LYS A 19 -0.098 9.182 0.398 1.00 51.35 C ATOM 272 CD LYS A 19 -0.278 8.953 -1.093 1.00 61.31 C ATOM 273 CE LYS A 19 -0.542 7.488 -1.404 1.00 73.21 C ATOM 274 NZ LYS A 19 0.514 6.908 -2.278 1.00 12.41 N ATOM 0 H LYS A 19 -0.584 8.127 2.750 1.00 64.23 H new ATOM 0 HA LYS A 19 2.277 8.136 2.713 1.00 53.51 H new ATOM 0 HB2 LYS A 19 1.969 8.632 0.339 1.00 25.44 H new ATOM 0 HB3 LYS A 19 0.896 7.338 0.834 1.00 25.44 H new ATOM 0 HG2 LYS A 19 -1.003 8.881 0.925 1.00 51.35 H new ATOM 0 HG3 LYS A 19 0.043 10.246 0.589 1.00 51.35 H new ATOM 0 HD2 LYS A 19 -1.108 9.559 -1.458 1.00 61.31 H new ATOM 0 HD3 LYS A 19 0.615 9.283 -1.623 1.00 61.31 H new ATOM 0 HE2 LYS A 19 -0.594 6.923 -0.473 1.00 73.21 H new ATOM 0 HE3 LYS A 19 -1.512 7.389 -1.892 1.00 73.21 H new ATOM 0 HZ1 LYS A 19 0.316 5.900 -2.439 1.00 12.41 H new ATOM 0 HZ2 LYS A 19 0.524 7.409 -3.189 1.00 12.41 H new ATOM 0 HZ3 LYS A 19 1.441 7.009 -1.817 1.00 12.41 H new ATOM 288 N ALA A 20 0.673 10.983 2.827 1.00 73.22 N ATOM 289 CA ALA A 20 0.835 12.420 3.012 1.00 34.51 C ATOM 290 C ALA A 20 1.550 12.727 4.324 1.00 24.31 C ATOM 291 O ALA A 20 2.276 13.716 4.429 1.00 10.00 O ATOM 292 CB ALA A 20 -0.519 13.114 2.972 1.00 23.50 C ATOM 0 H ALA A 20 -0.289 10.653 2.906 1.00 73.22 H new ATOM 0 HA ALA A 20 1.449 12.799 2.196 1.00 34.51 H new ATOM 0 HB1 ALA A 20 -0.382 14.186 3.111 1.00 23.50 H new ATOM 0 HB2 ALA A 20 -0.993 12.931 2.008 1.00 23.50 H new ATOM 0 HB3 ALA A 20 -1.152 12.722 3.768 1.00 23.50 H new ATOM 298 N LEU A 21 1.338 11.876 5.321 1.00 5.41 N ATOM 299 CA LEU A 21 1.962 12.057 6.628 1.00 12.11 C ATOM 300 C LEU A 21 3.452 11.736 6.569 1.00 34.13 C ATOM 301 O LEU A 21 4.244 12.271 7.342 1.00 14.50 O ATOM 302 CB LEU A 21 1.277 11.170 7.668 1.00 44.35 C ATOM 303 CG LEU A 21 -0.044 11.691 8.231 1.00 31.30 C ATOM 304 CD1 LEU A 21 -0.786 10.585 8.965 1.00 24.15 C ATOM 305 CD2 LEU A 21 0.200 12.875 9.155 1.00 23.33 C ATOM 0 H LEU A 21 0.739 11.054 5.250 1.00 5.41 H new ATOM 0 HA LEU A 21 1.846 13.101 6.918 1.00 12.11 H new ATOM 0 HB2 LEU A 21 1.097 10.193 7.220 1.00 44.35 H new ATOM 0 HB3 LEU A 21 1.967 11.018 8.498 1.00 44.35 H new ATOM 0 HG LEU A 21 -0.664 12.026 7.399 1.00 31.30 H new ATOM 0 HD11 LEU A 21 -1.724 10.976 9.359 1.00 24.15 H new ATOM 0 HD12 LEU A 21 -0.994 9.767 8.275 1.00 24.15 H new ATOM 0 HD13 LEU A 21 -0.172 10.219 9.788 1.00 24.15 H new ATOM 0 HD21 LEU A 21 -0.752 13.233 9.547 1.00 23.33 H new ATOM 0 HD22 LEU A 21 0.839 12.566 9.982 1.00 23.33 H new ATOM 0 HD23 LEU A 21 0.688 13.676 8.599 1.00 23.33 H new ATOM 317 N GLY A 22 3.826 10.859 5.642 1.00 42.52 N ATOM 318 CA GLY A 22 5.221 10.483 5.497 1.00 63.31 C ATOM 319 C GLY A 22 5.513 9.107 6.061 1.00 73.21 C ATOM 320 O GLY A 22 6.542 8.896 6.699 1.00 72.13 O ATOM 0 H GLY A 22 3.189 10.402 4.989 1.00 42.52 H new ATOM 0 HA2 GLY A 22 5.492 10.504 4.441 1.00 63.31 H new ATOM 0 HA3 GLY A 22 5.847 11.219 6.002 1.00 63.31 H new