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 -23.604 3.382 8.654 1.00 64.52 N ATOM 23 CA TRP A 3 -22.403 2.752 8.116 1.00 30.30 C ATOM 24 C TRP A 3 -22.189 3.148 6.659 1.00 25.01 C ATOM 25 O TRP A 3 -21.056 3.194 6.179 1.00 72.04 O ATOM 26 CB TRP A 3 -22.507 1.230 8.233 1.00 44.02 C ATOM 27 CG TRP A 3 -22.819 0.763 9.622 1.00 1.32 C ATOM 28 CD1 TRP A 3 -24.049 0.440 10.121 1.00 44.43 C ATOM 29 CD2 TRP A 3 -21.886 0.565 10.691 1.00 23.43 C ATOM 30 NE1 TRP A 3 -23.936 0.053 11.435 1.00 45.13 N ATOM 31 CE2 TRP A 3 -22.620 0.122 11.807 1.00 62.44 C ATOM 32 CE3 TRP A 3 -20.503 0.720 10.810 1.00 54.45 C ATOM 33 CZ2 TRP A 3 -22.015 -0.168 13.028 1.00 42.04 C ATOM 34 CZ3 TRP A 3 -19.903 0.431 12.023 1.00 1.13 C ATOM 35 CH2 TRP A 3 -20.658 -0.009 13.117 1.00 52.31 C ATOM 0 HA TRP A 3 -21.548 3.097 8.697 1.00 30.30 H new ATOM 0 HB2 TRP A 3 -23.281 0.872 7.554 1.00 44.02 H new ATOM 0 HB3 TRP A 3 -21.567 0.782 7.909 1.00 44.02 H new ATOM 0 HD1 TRP A 3 -24.974 0.482 9.565 1.00 44.43 H new ATOM 0 HE1 TRP A 3 -24.707 -0.238 12.036 1.00 45.13 H new ATOM 0 HE3 TRP A 3 -19.913 1.059 9.971 1.00 54.45 H new ATOM 0 HZ2 TRP A 3 -22.595 -0.506 13.874 1.00 42.04 H new ATOM 0 HZ3 TRP A 3 -18.834 0.547 12.128 1.00 1.13 H new ATOM 0 HH2 TRP A 3 -20.160 -0.227 14.050 1.00 52.31 H new ATOM 46 N ASP A 4 -23.281 3.431 5.960 1.00 34.42 N ATOM 47 CA ASP A 4 -23.212 3.826 4.557 1.00 71.00 C ATOM 48 C ASP A 4 -22.424 5.122 4.395 1.00 74.22 C ATOM 49 O ASP A 4 -21.521 5.212 3.564 1.00 12.23 O ATOM 50 CB ASP A 4 -24.618 3.995 3.982 1.00 43.34 C ATOM 51 CG ASP A 4 -24.889 3.049 2.827 1.00 53.11 C ATOM 52 OD1 ASP A 4 -25.722 2.134 2.992 1.00 42.12 O ATOM 53 OD2 ASP A 4 -24.268 3.226 1.758 1.00 61.14 O ATOM 0 H ASP A 4 -24.226 3.395 6.341 1.00 34.42 H new ATOM 0 HA ASP A 4 -22.697 3.037 4.009 1.00 71.00 H new ATOM 0 HB2 ASP A 4 -25.352 3.823 4.769 1.00 43.34 H new ATOM 0 HB3 ASP A 4 -24.748 5.023 3.644 1.00 43.34 H new ATOM 59 N ASP A 5 -22.772 6.125 5.195 1.00 74.13 N ATOM 60 CA ASP A 5 -22.098 7.416 5.141 1.00 63.42 C ATOM 61 C ASP A 5 -20.757 7.360 5.867 1.00 4.33 C ATOM 62 O ASP A 5 -19.747 7.853 5.363 1.00 62.12 O ATOM 63 CB ASP A 5 -22.980 8.503 5.758 1.00 74.31 C ATOM 64 CG ASP A 5 -23.712 9.319 4.710 1.00 40.12 C ATOM 65 OD1 ASP A 5 -24.899 9.642 4.931 1.00 2.14 O ATOM 66 OD2 ASP A 5 -23.097 9.637 3.671 1.00 64.23 O ATOM 0 H ASP A 5 -23.518 6.068 5.889 1.00 74.13 H new ATOM 0 HA ASP A 5 -21.915 7.658 4.094 1.00 63.42 H new ATOM 0 HB2 ASP A 5 -23.706 8.041 6.427 1.00 74.31 H new ATOM 0 HB3 ASP A 5 -22.363 9.166 6.365 1.00 74.31 H new ATOM 72 N ILE A 6 -20.757 6.758 7.051 1.00 43.10 N ATOM 73 CA ILE A 6 -19.539 6.637 7.844 1.00 40.23 C ATOM 74 C ILE A 6 -18.476 5.835 7.103 1.00 1.25 C ATOM 75 O ILE A 6 -17.278 6.036 7.304 1.00 73.42 O ATOM 76 CB ILE A 6 -19.817 5.967 9.203 1.00 60.50 C ATOM 77 CG1 ILE A 6 -20.924 6.715 9.948 1.00 15.13 C ATOM 78 CG2 ILE A 6 -18.547 5.918 10.038 1.00 55.43 C ATOM 79 CD1 ILE A 6 -21.431 5.981 11.171 1.00 21.43 C ATOM 0 H ILE A 6 -21.585 6.347 7.482 1.00 43.10 H new ATOM 0 HA ILE A 6 -19.172 7.649 8.014 1.00 40.23 H new ATOM 0 HB ILE A 6 -20.152 4.945 9.027 1.00 60.50 H new ATOM 0 HG12 ILE A 6 -20.551 7.694 10.250 1.00 15.13 H new ATOM 0 HG13 ILE A 6 -21.757 6.888 9.267 1.00 15.13 H new ATOM 0 HG21 ILE A 6 -18.759 5.442 10.995 1.00 55.43 H new ATOM 0 HG22 ILE A 6 -17.785 5.345 9.509 1.00 55.43 H new ATOM 0 HG23 ILE A 6 -18.185 6.932 10.209 1.00 55.43 H new ATOM 0 HD11 ILE A 6 -22.214 6.569 11.650 1.00 21.43 H new ATOM 0 HD12 ILE A 6 -21.835 5.013 10.873 1.00 21.43 H new ATOM 0 HD13 ILE A 6 -20.610 5.831 11.872 1.00 21.43 H new ATOM 91 N GLY A 7 -18.921 4.927 6.240 1.00 64.54 N ATOM 92 CA GLY A 7 -17.994 4.109 5.480 1.00 33.52 C ATOM 93 C GLY A 7 -17.410 4.847 4.293 1.00 25.11 C ATOM 94 O GLY A 7 -16.316 4.523 3.829 1.00 31.00 O ATOM 0 H GLY A 7 -19.907 4.743 6.054 1.00 64.54 H new ATOM 0 HA2 GLY A 7 -17.186 3.779 6.133 1.00 33.52 H new ATOM 0 HA3 GLY A 7 -18.507 3.213 5.130 1.00 33.52 H new ATOM 98 N GLN A 8 -18.139 5.842 3.798 1.00 1.53 N ATOM 99 CA GLN A 8 -17.686 6.628 2.655 1.00 51.23 C ATOM 100 C GLN A 8 -16.385 7.355 2.976 1.00 10.01 C ATOM 101 O GLN A 8 -15.578 7.626 2.088 1.00 71.05 O ATOM 102 CB GLN A 8 -18.760 7.637 2.245 1.00 34.03 C ATOM 103 CG GLN A 8 -19.917 7.016 1.479 1.00 45.41 C ATOM 104 CD GLN A 8 -20.260 7.782 0.216 1.00 51.41 C ATOM 105 OE1 GLN A 8 -19.751 7.480 -0.864 1.00 45.11 O ATOM 106 NE2 GLN A 8 -21.126 8.780 0.346 1.00 62.04 N ATOM 0 H GLN A 8 -19.046 6.123 4.170 1.00 1.53 H new ATOM 0 HA GLN A 8 -17.504 5.945 1.826 1.00 51.23 H new ATOM 0 HB2 GLN A 8 -19.148 8.126 3.139 1.00 34.03 H new ATOM 0 HB3 GLN A 8 -18.303 8.412 1.630 1.00 34.03 H new ATOM 0 HG2 GLN A 8 -19.665 5.988 1.219 1.00 45.41 H new ATOM 0 HG3 GLN A 8 -20.795 6.975 2.124 1.00 45.41 H new ATOM 0 HE21 GLN A 8 -21.523 8.995 1.261 1.00 62.04 H new ATOM 0 HE22 GLN A 8 -21.394 9.332 -0.469 1.00 62.04 H new ATOM 115 N GLY A 9 -16.188 7.667 4.254 1.00 61.42 N ATOM 116 CA GLY A 9 -14.981 8.361 4.670 1.00 1.32 C ATOM 117 C GLY A 9 -13.790 7.433 4.783 1.00 44.44 C ATOM 118 O GLY A 9 -12.837 7.536 4.008 1.00 31.41 O ATOM 0 H GLY A 9 -16.841 7.452 5.008 1.00 61.42 H new ATOM 0 HA2 GLY A 9 -14.755 9.152 3.954 1.00 1.32 H new ATOM 0 HA3 GLY A 9 -15.155 8.842 5.632 1.00 1.32 H new ATOM 122 N ILE A 10 -13.837 6.523 5.752 1.00 61.32 N ATOM 123 CA ILE A 10 -12.752 5.576 5.963 1.00 54.23 C ATOM 124 C ILE A 10 -12.405 4.839 4.673 1.00 32.42 C ATOM 125 O ILE A 10 -11.263 4.432 4.467 1.00 14.33 O ATOM 126 CB ILE A 10 -13.111 4.543 7.049 1.00 11.11 C ATOM 127 CG1 ILE A 10 -13.464 5.250 8.360 1.00 0.14 C ATOM 128 CG2 ILE A 10 -11.957 3.574 7.259 1.00 34.43 C ATOM 129 CD1 ILE A 10 -13.894 4.306 9.460 1.00 53.32 C ATOM 0 H ILE A 10 -14.616 6.423 6.403 1.00 61.32 H new ATOM 0 HA ILE A 10 -11.888 6.154 6.292 1.00 54.23 H new ATOM 0 HB ILE A 10 -13.981 3.977 6.717 1.00 11.11 H new ATOM 0 HG12 ILE A 10 -12.600 5.821 8.700 1.00 0.14 H new ATOM 0 HG13 ILE A 10 -14.265 5.966 8.173 1.00 0.14 H new ATOM 0 HG21 ILE A 10 -12.225 2.850 8.029 1.00 34.43 H new ATOM 0 HG22 ILE A 10 -11.747 3.051 6.326 1.00 34.43 H new ATOM 0 HG23 ILE A 10 -11.071 4.126 7.573 1.00 34.43 H new ATOM 0 HD11 ILE A 10 -14.128 4.877 10.358 1.00 53.32 H new ATOM 0 HD12 ILE A 10 -14.778 3.753 9.140 1.00 53.32 H new ATOM 0 HD13 ILE A 10 -13.087 3.606 9.675 1.00 53.32 H new ATOM 141 N GLY A 11 -13.399 4.675 3.806 1.00 31.32 N ATOM 142 CA GLY A 11 -13.180 3.990 2.545 1.00 52.24 C ATOM 143 C GLY A 11 -12.210 4.729 1.646 1.00 73.11 C ATOM 144 O GLY A 11 -11.243 4.148 1.153 1.00 52.34 O ATOM 0 H GLY A 11 -14.353 5.004 3.954 1.00 31.32 H new ATOM 0 HA2 GLY A 11 -12.798 2.988 2.741 1.00 52.24 H new ATOM 0 HA3 GLY A 11 -14.133 3.873 2.028 1.00 52.24 H new ATOM 148 N ARG A 12 -12.467 6.016 1.430 1.00 31.13 N ATOM 149 CA ARG A 12 -11.610 6.834 0.580 1.00 74.14 C ATOM 150 C ARG A 12 -10.336 7.235 1.320 1.00 34.20 C ATOM 151 O ARG A 12 -9.275 7.380 0.714 1.00 21.35 O ATOM 152 CB ARG A 12 -12.360 8.086 0.119 1.00 21.12 C ATOM 153 CG ARG A 12 -13.537 7.787 -0.795 1.00 71.21 C ATOM 154 CD ARG A 12 -13.141 7.875 -2.260 1.00 2.14 C ATOM 155 NE ARG A 12 -13.831 6.879 -3.075 1.00 21.44 N ATOM 156 CZ ARG A 12 -13.451 6.540 -4.302 1.00 50.22 C ATOM 157 NH1 ARG A 12 -12.390 7.116 -4.853 1.00 21.13 N ATOM 158 NH2 ARG A 12 -14.130 5.625 -4.981 1.00 15.32 N ATOM 0 H ARG A 12 -13.261 6.514 1.832 1.00 31.13 H new ATOM 0 HA ARG A 12 -11.333 6.242 -0.293 1.00 74.14 H new ATOM 0 HB2 ARG A 12 -12.719 8.628 0.994 1.00 21.12 H new ATOM 0 HB3 ARG A 12 -11.665 8.745 -0.401 1.00 21.12 H new ATOM 0 HG2 ARG A 12 -13.922 6.790 -0.580 1.00 71.21 H new ATOM 0 HG3 ARG A 12 -14.344 8.491 -0.592 1.00 71.21 H new ATOM 0 HD2 ARG A 12 -13.368 8.872 -2.637 1.00 2.14 H new ATOM 0 HD3 ARG A 12 -12.064 7.736 -2.353 1.00 2.14 H new ATOM 0 HE ARG A 12 -14.651 6.418 -2.680 1.00 21.44 H new ATOM 0 HH11 ARG A 12 -11.865 7.820 -4.334 1.00 21.13 H new ATOM 0 HH12 ARG A 12 -12.100 6.855 -5.795 1.00 21.13 H new ATOM 0 HH21 ARG A 12 -14.946 5.180 -4.561 1.00 15.32 H new ATOM 0 HH22 ARG A 12 -13.836 5.367 -5.923 1.00 15.32 H new ATOM 172 N VAL A 13 -10.451 7.415 2.632 1.00 14.42 N ATOM 173 CA VAL A 13 -9.308 7.798 3.454 1.00 34.44 C ATOM 174 C VAL A 13 -8.305 6.655 3.565 1.00 24.33 C ATOM 175 O VAL A 13 -7.094 6.876 3.522 1.00 40.01 O ATOM 176 CB VAL A 13 -9.752 8.218 4.868 1.00 64.21 C ATOM 177 CG1 VAL A 13 -8.544 8.585 5.717 1.00 15.10 C ATOM 178 CG2 VAL A 13 -10.735 9.377 4.795 1.00 51.15 C ATOM 0 H VAL A 13 -11.323 7.302 3.149 1.00 14.42 H new ATOM 0 HA VAL A 13 -8.833 8.647 2.963 1.00 34.44 H new ATOM 0 HB VAL A 13 -10.256 7.374 5.339 1.00 64.21 H new ATOM 0 HG11 VAL A 13 -8.875 8.879 6.713 1.00 15.10 H new ATOM 0 HG12 VAL A 13 -7.879 7.725 5.795 1.00 15.10 H new ATOM 0 HG13 VAL A 13 -8.011 9.414 5.252 1.00 15.10 H new ATOM 0 HG21 VAL A 13 -11.038 9.661 5.803 1.00 51.15 H new ATOM 0 HG22 VAL A 13 -10.259 10.227 4.306 1.00 51.15 H new ATOM 0 HG23 VAL A 13 -11.613 9.074 4.224 1.00 51.15 H new ATOM 188 N ALA A 14 -8.814 5.438 3.708 1.00 2.45 N ATOM 189 CA ALA A 14 -7.962 4.260 3.823 1.00 24.22 C ATOM 190 C ALA A 14 -6.975 4.184 2.663 1.00 51.52 C ATOM 191 O ALA A 14 -5.855 3.694 2.821 1.00 14.02 O ATOM 192 CB ALA A 14 -8.810 2.999 3.881 1.00 14.21 C ATOM 0 H ALA A 14 -9.814 5.240 3.747 1.00 2.45 H new ATOM 0 HA ALA A 14 -7.391 4.342 4.748 1.00 24.22 H new ATOM 0 HB1 ALA A 14 -8.161 2.128 3.967 1.00 14.21 H new ATOM 0 HB2 ALA A 14 -9.472 3.045 4.746 1.00 14.21 H new ATOM 0 HB3 ALA A 14 -9.406 2.919 2.972 1.00 14.21 H new ATOM 198 N TYR A 15 -7.394 4.668 1.501 1.00 75.35 N ATOM 199 CA TYR A 15 -6.547 4.651 0.315 1.00 22.41 C ATOM 200 C TYR A 15 -5.440 5.695 0.420 1.00 41.24 C ATOM 201 O TYR A 15 -4.356 5.526 -0.139 1.00 15.44 O ATOM 202 CB TYR A 15 -7.385 4.905 -0.940 1.00 62.21 C ATOM 203 CG TYR A 15 -6.576 4.911 -2.217 1.00 3.43 C ATOM 204 CD1 TYR A 15 -6.323 3.732 -2.906 1.00 3.41 C ATOM 205 CD2 TYR A 15 -6.067 6.094 -2.736 1.00 64.53 C ATOM 206 CE1 TYR A 15 -5.582 3.730 -4.073 1.00 12.10 C ATOM 207 CE2 TYR A 15 -5.328 6.102 -3.904 1.00 21.50 C ATOM 208 CZ TYR A 15 -5.088 4.918 -4.568 1.00 12.02 C ATOM 209 OH TYR A 15 -4.353 4.922 -5.731 1.00 24.31 O ATOM 0 H TYR A 15 -8.316 5.078 1.354 1.00 75.35 H new ATOM 0 HA TYR A 15 -6.086 3.666 0.244 1.00 22.41 H new ATOM 0 HB2 TYR A 15 -8.157 4.139 -1.012 1.00 62.21 H new ATOM 0 HB3 TYR A 15 -7.895 5.863 -0.838 1.00 62.21 H new ATOM 0 HD1 TYR A 15 -6.712 2.800 -2.523 1.00 3.41 H new ATOM 0 HD2 TYR A 15 -6.252 7.024 -2.218 1.00 64.53 H new ATOM 0 HE1 TYR A 15 -5.391 2.803 -4.594 1.00 12.10 H new ATOM 0 HE2 TYR A 15 -4.940 7.031 -4.295 1.00 21.50 H new ATOM 0 HH TYR A 15 -4.081 5.839 -5.943 1.00 24.31 H new ATOM 219 N TRP A 16 -5.719 6.775 1.144 1.00 0.14 N ATOM 220 CA TRP A 16 -4.747 7.846 1.325 1.00 34.14 C ATOM 221 C TRP A 16 -3.708 7.467 2.373 1.00 30.43 C ATOM 222 O TRP A 16 -2.510 7.679 2.180 1.00 14.04 O ATOM 223 CB TRP A 16 -5.454 9.139 1.734 1.00 12.02 C ATOM 224 CG TRP A 16 -5.906 9.964 0.567 1.00 51.41 C ATOM 225 CD1 TRP A 16 -7.107 9.882 -0.079 1.00 71.31 C ATOM 226 CD2 TRP A 16 -5.162 10.993 -0.094 1.00 32.30 C ATOM 227 NE1 TRP A 16 -7.154 10.799 -1.102 1.00 65.24 N ATOM 228 CE2 TRP A 16 -5.975 11.494 -1.131 1.00 2.52 C ATOM 229 CE3 TRP A 16 -3.892 11.543 0.091 1.00 44.40 C ATOM 230 CZ2 TRP A 16 -5.554 12.515 -1.978 1.00 63.23 C ATOM 231 CZ3 TRP A 16 -3.475 12.556 -0.752 1.00 11.12 C ATOM 232 CH2 TRP A 16 -4.304 13.035 -1.776 1.00 70.05 C ATOM 0 H TRP A 16 -6.611 6.931 1.614 1.00 0.14 H new ATOM 0 HA TRP A 16 -4.236 8.004 0.375 1.00 34.14 H new ATOM 0 HB2 TRP A 16 -6.318 8.893 2.352 1.00 12.02 H new ATOM 0 HB3 TRP A 16 -4.780 9.734 2.351 1.00 12.02 H new ATOM 0 HD1 TRP A 16 -7.902 9.198 0.176 1.00 71.31 H new ATOM 0 HE1 TRP A 16 -7.940 10.939 -1.737 1.00 65.24 H new ATOM 0 HE3 TRP A 16 -3.247 11.183 0.879 1.00 44.40 H new ATOM 0 HZ2 TRP A 16 -6.192 12.884 -2.768 1.00 63.23 H new ATOM 0 HZ3 TRP A 16 -2.493 12.986 -0.619 1.00 11.12 H new ATOM 0 HH2 TRP A 16 -3.950 13.829 -2.417 1.00 70.05 H new ATOM 243 N VAL A 17 -4.172 6.903 3.484 1.00 4.51 N ATOM 244 CA VAL A 17 -3.281 6.493 4.563 1.00 53.24 C ATOM 245 C VAL A 17 -2.396 5.328 4.132 1.00 61.23 C ATOM 246 O VAL A 17 -1.239 5.233 4.539 1.00 2.33 O ATOM 247 CB VAL A 17 -4.073 6.085 5.819 1.00 12.24 C ATOM 248 CG1 VAL A 17 -4.995 4.913 5.512 1.00 3.12 C ATOM 249 CG2 VAL A 17 -3.125 5.741 6.959 1.00 5.41 C ATOM 0 H VAL A 17 -5.160 6.720 3.660 1.00 4.51 H new ATOM 0 HA VAL A 17 -2.654 7.353 4.801 1.00 53.24 H new ATOM 0 HB VAL A 17 -4.688 6.930 6.129 1.00 12.24 H new ATOM 0 HG11 VAL A 17 -5.546 4.639 6.411 1.00 3.12 H new ATOM 0 HG12 VAL A 17 -5.697 5.198 4.729 1.00 3.12 H new ATOM 0 HG13 VAL A 17 -4.402 4.062 5.176 1.00 3.12 H new ATOM 0 HG21 VAL A 17 -3.702 5.455 7.838 1.00 5.41 H new ATOM 0 HG22 VAL A 17 -2.483 4.912 6.661 1.00 5.41 H new ATOM 0 HG23 VAL A 17 -2.510 6.609 7.195 1.00 5.41 H new ATOM 259 N GLY A 18 -2.948 4.445 3.305 1.00 34.45 N ATOM 260 CA GLY A 18 -2.195 3.299 2.832 1.00 72.24 C ATOM 261 C GLY A 18 -1.006 3.699 1.980 1.00 73.41 C ATOM 262 O GLY A 18 0.091 3.164 2.142 1.00 21.43 O ATOM 0 H GLY A 18 -3.904 4.503 2.954 1.00 34.45 H new ATOM 0 HA2 GLY A 18 -1.847 2.719 3.687 1.00 72.24 H new ATOM 0 HA3 GLY A 18 -2.852 2.650 2.252 1.00 72.24 H new ATOM 266 N LYS A 19 -1.226 4.639 1.067 1.00 65.41 N ATOM 267 CA LYS A 19 -0.164 5.109 0.185 1.00 23.25 C ATOM 268 C LYS A 19 0.831 5.979 0.946 1.00 25.42 C ATOM 269 O LYS A 19 2.020 5.997 0.632 1.00 52.12 O ATOM 270 CB LYS A 19 -0.759 5.901 -0.984 1.00 31.11 C ATOM 271 CG LYS A 19 -1.603 7.086 -0.550 1.00 72.44 C ATOM 272 CD LYS A 19 -2.193 7.817 -1.744 1.00 22.10 C ATOM 273 CE LYS A 19 -1.108 8.451 -2.601 1.00 55.30 C ATOM 274 NZ LYS A 19 -1.676 9.360 -3.634 1.00 35.44 N ATOM 0 H LYS A 19 -2.129 5.090 0.919 1.00 65.41 H new ATOM 0 HA LYS A 19 0.364 4.238 -0.203 1.00 23.25 H new ATOM 0 HB2 LYS A 19 0.051 6.257 -1.620 1.00 31.11 H new ATOM 0 HB3 LYS A 19 -1.371 5.233 -1.590 1.00 31.11 H new ATOM 0 HG2 LYS A 19 -2.407 6.742 0.101 1.00 72.44 H new ATOM 0 HG3 LYS A 19 -0.992 7.775 0.034 1.00 72.44 H new ATOM 0 HD2 LYS A 19 -2.774 7.120 -2.348 1.00 22.10 H new ATOM 0 HD3 LYS A 19 -2.881 8.588 -1.397 1.00 22.10 H new ATOM 0 HE2 LYS A 19 -0.422 9.009 -1.964 1.00 55.30 H new ATOM 0 HE3 LYS A 19 -0.526 7.668 -3.087 1.00 55.30 H new ATOM 0 HZ1 LYS A 19 -0.904 9.772 -4.197 1.00 35.44 H new ATOM 0 HZ2 LYS A 19 -2.311 8.822 -4.258 1.00 35.44 H new ATOM 0 HZ3 LYS A 19 -2.210 10.122 -3.170 1.00 35.44 H new ATOM 288 N ALA A 20 0.337 6.698 1.949 1.00 15.22 N ATOM 289 CA ALA A 20 1.184 7.567 2.757 1.00 3.01 C ATOM 290 C ALA A 20 2.165 6.752 3.592 1.00 41.14 C ATOM 291 O ALA A 20 3.289 7.188 3.848 1.00 61.02 O ATOM 292 CB ALA A 20 0.331 8.450 3.654 1.00 34.23 C ATOM 0 H ALA A 20 -0.646 6.696 2.221 1.00 15.22 H new ATOM 0 HA ALA A 20 1.759 8.202 2.083 1.00 3.01 H new ATOM 0 HB1 ALA A 20 0.977 9.093 4.251 1.00 34.23 H new ATOM 0 HB2 ALA A 20 -0.326 9.065 3.040 1.00 34.23 H new ATOM 0 HB3 ALA A 20 -0.270 7.825 4.315 1.00 34.23 H new ATOM 298 N LEU A 21 1.735 5.569 4.016 1.00 52.51 N ATOM 299 CA LEU A 21 2.576 4.693 4.825 1.00 40.33 C ATOM 300 C LEU A 21 3.355 3.721 3.945 1.00 24.04 C ATOM 301 O LEU A 21 4.481 3.344 4.264 1.00 65.12 O ATOM 302 CB LEU A 21 1.721 3.917 5.829 1.00 4.11 C ATOM 303 CG LEU A 21 1.449 4.615 7.160 1.00 74.15 C ATOM 304 CD1 LEU A 21 2.716 4.679 7.999 1.00 30.42 C ATOM 305 CD2 LEU A 21 0.893 6.014 6.925 1.00 55.22 C ATOM 0 H LEU A 21 0.808 5.194 3.813 1.00 52.51 H new ATOM 0 HA LEU A 21 3.289 5.314 5.368 1.00 40.33 H new ATOM 0 HB2 LEU A 21 0.764 3.688 5.360 1.00 4.11 H new ATOM 0 HB3 LEU A 21 2.212 2.966 6.034 1.00 4.11 H new ATOM 0 HG LEU A 21 0.705 4.035 7.706 1.00 74.15 H new ATOM 0 HD11 LEU A 21 2.502 5.180 8.943 1.00 30.42 H new ATOM 0 HD12 LEU A 21 3.073 3.668 8.197 1.00 30.42 H new ATOM 0 HD13 LEU A 21 3.482 5.235 7.459 1.00 30.42 H new ATOM 0 HD21 LEU A 21 0.705 6.497 7.884 1.00 55.22 H new ATOM 0 HD22 LEU A 21 1.615 6.602 6.358 1.00 55.22 H new ATOM 0 HD23 LEU A 21 -0.039 5.946 6.364 1.00 55.22 H new ATOM 317 N GLY A 22 2.748 3.322 2.832 1.00 24.23 N ATOM 318 CA GLY A 22 3.401 2.399 1.919 1.00 74.04 C ATOM 319 C GLY A 22 3.444 0.985 2.461 1.00 30.11 C ATOM 320 O GLY A 22 4.185 0.693 3.398 1.00 64.05 O ATOM 0 H GLY A 22 1.816 3.621 2.545 1.00 24.23 H new ATOM 0 HA2 GLY A 22 2.875 2.404 0.964 1.00 74.04 H new ATOM 0 HA3 GLY A 22 4.417 2.742 1.725 1.00 74.04 H new