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 -15.031 0.089 6.978 1.00 33.23 N ATOM 23 CA TRP A 3 -13.582 -0.072 6.967 1.00 64.25 C ATOM 24 C TRP A 3 -12.892 1.179 7.496 1.00 65.53 C ATOM 25 O TRP A 3 -11.776 1.113 8.015 1.00 12.12 O ATOM 26 CB TRP A 3 -13.092 -0.379 5.550 1.00 12.50 C ATOM 27 CG TRP A 3 -13.554 -1.710 5.039 1.00 34.14 C ATOM 28 CD1 TRP A 3 -14.534 -1.938 4.116 1.00 0.45 C ATOM 29 CD2 TRP A 3 -13.057 -2.996 5.424 1.00 23.22 C ATOM 30 NE1 TRP A 3 -14.675 -3.288 3.902 1.00 72.21 N ATOM 31 CE2 TRP A 3 -13.780 -3.959 4.693 1.00 43.22 C ATOM 32 CE3 TRP A 3 -12.069 -3.428 6.313 1.00 12.54 C ATOM 33 CZ2 TRP A 3 -13.545 -5.326 4.826 1.00 54.53 C ATOM 34 CZ3 TRP A 3 -11.838 -4.785 6.444 1.00 61.34 C ATOM 35 CH2 TRP A 3 -12.573 -5.720 5.705 1.00 13.40 C ATOM 0 HA TRP A 3 -13.330 -0.908 7.620 1.00 64.25 H new ATOM 0 HB2 TRP A 3 -13.441 0.403 4.875 1.00 12.50 H new ATOM 0 HB3 TRP A 3 -12.002 -0.350 5.535 1.00 12.50 H new ATOM 0 HD1 TRP A 3 -15.114 -1.170 3.626 1.00 0.45 H new ATOM 0 HE1 TRP A 3 -15.338 -3.720 3.259 1.00 72.21 H new ATOM 0 HE3 TRP A 3 -11.496 -2.715 6.887 1.00 12.54 H new ATOM 0 HZ2 TRP A 3 -14.110 -6.049 4.256 1.00 54.53 H new ATOM 0 HZ3 TRP A 3 -11.077 -5.130 7.129 1.00 61.34 H new ATOM 0 HH2 TRP A 3 -12.369 -6.773 5.831 1.00 13.40 H new ATOM 46 N ASP A 4 -13.560 2.320 7.361 1.00 34.31 N ATOM 47 CA ASP A 4 -13.009 3.589 7.827 1.00 73.10 C ATOM 48 C ASP A 4 -13.075 3.684 9.348 1.00 51.42 C ATOM 49 O ASP A 4 -12.120 4.115 9.993 1.00 55.12 O ATOM 50 CB ASP A 4 -13.768 4.760 7.198 1.00 44.23 C ATOM 51 CG ASP A 4 -13.845 4.654 5.687 1.00 54.03 C ATOM 52 OD1 ASP A 4 -12.995 3.956 5.096 1.00 54.00 O ATOM 53 OD2 ASP A 4 -14.757 5.269 5.096 1.00 71.21 O ATOM 0 H ASP A 4 -14.483 2.393 6.933 1.00 34.31 H new ATOM 0 HA ASP A 4 -11.964 3.637 7.522 1.00 73.10 H new ATOM 0 HB2 ASP A 4 -14.777 4.798 7.609 1.00 44.23 H new ATOM 0 HB3 ASP A 4 -13.278 5.695 7.469 1.00 44.23 H new ATOM 59 N ASP A 5 -14.206 3.276 9.913 1.00 23.13 N ATOM 60 CA ASP A 5 -14.397 3.316 11.359 1.00 4.54 C ATOM 61 C ASP A 5 -13.705 2.132 12.029 1.00 22.53 C ATOM 62 O ASP A 5 -13.041 2.287 13.055 1.00 23.52 O ATOM 63 CB ASP A 5 -15.887 3.312 11.700 1.00 44.20 C ATOM 64 CG ASP A 5 -16.142 3.079 13.176 1.00 25.12 C ATOM 65 OD1 ASP A 5 -16.375 1.917 13.563 1.00 32.41 O ATOM 66 OD2 ASP A 5 -16.109 4.064 13.944 1.00 41.32 O ATOM 0 H ASP A 5 -15.005 2.914 9.392 1.00 23.13 H new ATOM 0 HA ASP A 5 -13.951 4.237 11.735 1.00 4.54 H new ATOM 0 HB2 ASP A 5 -16.327 4.264 11.404 1.00 44.20 H new ATOM 0 HB3 ASP A 5 -16.387 2.536 11.121 1.00 44.20 H new ATOM 72 N ILE A 6 -13.866 0.951 11.444 1.00 1.33 N ATOM 73 CA ILE A 6 -13.259 -0.259 11.985 1.00 51.02 C ATOM 74 C ILE A 6 -11.762 -0.299 11.696 1.00 60.42 C ATOM 75 O ILE A 6 -10.948 -0.461 12.604 1.00 15.22 O ATOM 76 CB ILE A 6 -13.915 -1.527 11.407 1.00 21.21 C ATOM 77 CG1 ILE A 6 -15.407 -1.555 11.748 1.00 44.44 C ATOM 78 CG2 ILE A 6 -13.220 -2.770 11.938 1.00 3.54 C ATOM 79 CD1 ILE A 6 -16.160 -2.677 11.068 1.00 21.32 C ATOM 0 H ILE A 6 -14.412 0.806 10.595 1.00 1.33 H new ATOM 0 HA ILE A 6 -13.419 -0.237 13.063 1.00 51.02 H new ATOM 0 HB ILE A 6 -13.810 -1.512 10.322 1.00 21.21 H new ATOM 0 HG12 ILE A 6 -15.523 -1.652 12.827 1.00 44.44 H new ATOM 0 HG13 ILE A 6 -15.855 -0.603 11.463 1.00 44.44 H new ATOM 0 HG21 ILE A 6 -13.694 -3.658 11.521 1.00 3.54 H new ATOM 0 HG22 ILE A 6 -12.169 -2.751 11.649 1.00 3.54 H new ATOM 0 HG23 ILE A 6 -13.297 -2.794 13.025 1.00 3.54 H new ATOM 0 HD11 ILE A 6 -17.211 -2.636 11.355 1.00 21.32 H new ATOM 0 HD12 ILE A 6 -16.075 -2.570 9.987 1.00 21.32 H new ATOM 0 HD13 ILE A 6 -15.738 -3.635 11.372 1.00 21.32 H new ATOM 91 N GLY A 7 -11.405 -0.146 10.424 1.00 21.52 N ATOM 92 CA GLY A 7 -10.007 -0.164 10.038 1.00 1.24 C ATOM 93 C GLY A 7 -9.252 1.053 10.532 1.00 73.34 C ATOM 94 O GLY A 7 -8.116 0.942 10.990 1.00 3.11 O ATOM 0 H GLY A 7 -12.060 -0.010 9.654 1.00 21.52 H new ATOM 0 HA2 GLY A 7 -9.536 -1.064 10.433 1.00 1.24 H new ATOM 0 HA3 GLY A 7 -9.934 -0.216 8.952 1.00 1.24 H new ATOM 98 N GLN A 8 -9.885 2.217 10.436 1.00 50.23 N ATOM 99 CA GLN A 8 -9.264 3.461 10.876 1.00 25.54 C ATOM 100 C GLN A 8 -7.857 3.601 10.302 1.00 13.42 C ATOM 101 O GLN A 8 -6.870 3.543 11.033 1.00 53.34 O ATOM 102 CB GLN A 8 -9.212 3.520 12.404 1.00 11.31 C ATOM 103 CG GLN A 8 -8.841 4.889 12.949 1.00 2.14 C ATOM 104 CD GLN A 8 -8.100 4.812 14.268 1.00 13.42 C ATOM 105 OE1 GLN A 8 -6.922 5.158 14.353 1.00 52.35 O ATOM 106 NE2 GLN A 8 -8.789 4.354 15.308 1.00 14.32 N ATOM 0 H GLN A 8 -10.826 2.325 10.058 1.00 50.23 H new ATOM 0 HA GLN A 8 -9.871 4.288 10.509 1.00 25.54 H new ATOM 0 HB2 GLN A 8 -10.184 3.231 12.803 1.00 11.31 H new ATOM 0 HB3 GLN A 8 -8.489 2.787 12.763 1.00 11.31 H new ATOM 0 HG2 GLN A 8 -8.222 5.411 12.219 1.00 2.14 H new ATOM 0 HG3 GLN A 8 -9.747 5.481 13.080 1.00 2.14 H new ATOM 0 HE21 GLN A 8 -9.764 4.078 15.192 1.00 14.32 H new ATOM 0 HE22 GLN A 8 -8.343 4.278 16.222 1.00 14.32 H new ATOM 115 N GLY A 9 -7.774 3.783 8.988 1.00 74.34 N ATOM 116 CA GLY A 9 -6.484 3.925 8.339 1.00 20.22 C ATOM 117 C GLY A 9 -6.577 3.796 6.831 1.00 45.04 C ATOM 118 O GLY A 9 -6.110 4.669 6.098 1.00 14.41 O ATOM 0 H GLY A 9 -8.577 3.835 8.361 1.00 74.34 H new ATOM 0 HA2 GLY A 9 -6.058 4.896 8.592 1.00 20.22 H new ATOM 0 HA3 GLY A 9 -5.801 3.167 8.724 1.00 20.22 H new ATOM 122 N ILE A 10 -7.178 2.707 6.368 1.00 70.04 N ATOM 123 CA ILE A 10 -7.329 2.467 4.938 1.00 62.32 C ATOM 124 C ILE A 10 -7.954 3.671 4.242 1.00 53.42 C ATOM 125 O ILE A 10 -7.688 3.930 3.068 1.00 40.24 O ATOM 126 CB ILE A 10 -8.193 1.222 4.664 1.00 21.03 C ATOM 127 CG1 ILE A 10 -7.598 -0.003 5.360 1.00 12.24 C ATOM 128 CG2 ILE A 10 -8.316 0.982 3.167 1.00 0.44 C ATOM 129 CD1 ILE A 10 -8.561 -0.690 6.302 1.00 12.20 C ATOM 0 H ILE A 10 -7.569 1.976 6.962 1.00 70.04 H new ATOM 0 HA ILE A 10 -6.329 2.299 4.538 1.00 62.32 H new ATOM 0 HB ILE A 10 -9.191 1.395 5.067 1.00 21.03 H new ATOM 0 HG12 ILE A 10 -7.270 -0.717 4.604 1.00 12.24 H new ATOM 0 HG13 ILE A 10 -6.712 0.301 5.917 1.00 12.24 H new ATOM 0 HG21 ILE A 10 -8.929 0.099 2.989 1.00 0.44 H new ATOM 0 HG22 ILE A 10 -8.782 1.848 2.697 1.00 0.44 H new ATOM 0 HG23 ILE A 10 -7.325 0.827 2.741 1.00 0.44 H new ATOM 0 HD11 ILE A 10 -8.071 -1.550 6.760 1.00 12.20 H new ATOM 0 HD12 ILE A 10 -8.870 0.008 7.080 1.00 12.20 H new ATOM 0 HD13 ILE A 10 -9.437 -1.025 5.746 1.00 12.20 H new ATOM 141 N GLY A 11 -8.786 4.405 4.974 1.00 34.40 N ATOM 142 CA GLY A 11 -9.435 5.575 4.411 1.00 61.40 C ATOM 143 C GLY A 11 -8.450 6.665 4.045 1.00 4.30 C ATOM 144 O GLY A 11 -8.493 7.206 2.940 1.00 14.53 O ATOM 0 H GLY A 11 -9.022 4.211 5.947 1.00 34.40 H new ATOM 0 HA2 GLY A 11 -9.996 5.283 3.523 1.00 61.40 H new ATOM 0 HA3 GLY A 11 -10.156 5.967 5.128 1.00 61.40 H new ATOM 148 N ARG A 12 -7.557 6.992 4.974 1.00 13.34 N ATOM 149 CA ARG A 12 -6.558 8.027 4.745 1.00 24.12 C ATOM 150 C ARG A 12 -5.422 7.503 3.871 1.00 1.31 C ATOM 151 O ARG A 12 -4.843 8.243 3.074 1.00 15.13 O ATOM 152 CB ARG A 12 -6.000 8.531 6.076 1.00 42.02 C ATOM 153 CG ARG A 12 -7.066 9.054 7.025 1.00 14.13 C ATOM 154 CD ARG A 12 -7.726 10.312 6.485 1.00 64.32 C ATOM 155 NE ARG A 12 -8.748 10.827 7.393 1.00 22.01 N ATOM 156 CZ ARG A 12 -8.470 11.501 8.503 1.00 32.44 C ATOM 157 NH1 ARG A 12 -7.211 11.740 8.842 1.00 22.44 N ATOM 158 NH2 ARG A 12 -9.455 11.938 9.278 1.00 24.34 N ATOM 0 H ARG A 12 -7.506 6.554 5.894 1.00 13.34 H new ATOM 0 HA ARG A 12 -7.042 8.854 4.225 1.00 24.12 H new ATOM 0 HB2 ARG A 12 -5.458 7.720 6.563 1.00 42.02 H new ATOM 0 HB3 ARG A 12 -5.279 9.324 5.881 1.00 42.02 H new ATOM 0 HG2 ARG A 12 -7.822 8.285 7.184 1.00 14.13 H new ATOM 0 HG3 ARG A 12 -6.618 9.265 7.996 1.00 14.13 H new ATOM 0 HD2 ARG A 12 -6.968 11.078 6.321 1.00 64.32 H new ATOM 0 HD3 ARG A 12 -8.177 10.098 5.516 1.00 64.32 H new ATOM 0 HE ARG A 12 -9.727 10.660 7.162 1.00 22.01 H new ATOM 0 HH11 ARG A 12 -6.451 11.406 8.249 1.00 22.44 H new ATOM 0 HH12 ARG A 12 -7.002 12.258 9.695 1.00 22.44 H new ATOM 0 HH21 ARG A 12 -10.425 11.756 9.021 1.00 24.34 H new ATOM 0 HH22 ARG A 12 -9.242 12.456 10.131 1.00 24.34 H new ATOM 172 N VAL A 13 -5.106 6.220 4.027 1.00 32.44 N ATOM 173 CA VAL A 13 -4.040 5.595 3.251 1.00 73.51 C ATOM 174 C VAL A 13 -4.440 5.448 1.788 1.00 43.02 C ATOM 175 O VAL A 13 -3.633 5.677 0.888 1.00 2.12 O ATOM 176 CB VAL A 13 -3.676 4.209 3.815 1.00 41.53 C ATOM 177 CG1 VAL A 13 -2.589 3.559 2.973 1.00 25.23 C ATOM 178 CG2 VAL A 13 -3.239 4.324 5.268 1.00 5.23 C ATOM 0 H VAL A 13 -5.573 5.594 4.683 1.00 32.44 H new ATOM 0 HA VAL A 13 -3.170 6.248 3.322 1.00 73.51 H new ATOM 0 HB VAL A 13 -4.562 3.575 3.774 1.00 41.53 H new ATOM 0 HG11 VAL A 13 -2.345 2.581 3.387 1.00 25.23 H new ATOM 0 HG12 VAL A 13 -2.943 3.442 1.949 1.00 25.23 H new ATOM 0 HG13 VAL A 13 -1.699 4.188 2.979 1.00 25.23 H new ATOM 0 HG21 VAL A 13 -2.985 3.336 5.651 1.00 5.23 H new ATOM 0 HG22 VAL A 13 -2.367 4.974 5.335 1.00 5.23 H new ATOM 0 HG23 VAL A 13 -4.052 4.745 5.860 1.00 5.23 H new ATOM 188 N ALA A 14 -5.691 5.063 1.557 1.00 12.35 N ATOM 189 CA ALA A 14 -6.197 4.887 0.202 1.00 35.35 C ATOM 190 C ALA A 14 -5.968 6.139 -0.638 1.00 40.32 C ATOM 191 O ALA A 14 -5.756 6.056 -1.849 1.00 52.03 O ATOM 192 CB ALA A 14 -7.678 4.536 0.233 1.00 64.51 C ATOM 0 H ALA A 14 -6.372 4.867 2.291 1.00 12.35 H new ATOM 0 HA ALA A 14 -5.648 4.066 -0.259 1.00 35.35 H new ATOM 0 HB1 ALA A 14 -8.043 4.407 -0.786 1.00 64.51 H new ATOM 0 HB2 ALA A 14 -7.821 3.610 0.789 1.00 64.51 H new ATOM 0 HB3 ALA A 14 -8.232 5.339 0.718 1.00 64.51 H new ATOM 198 N TYR A 15 -6.010 7.298 0.011 1.00 73.32 N ATOM 199 CA TYR A 15 -5.809 8.568 -0.676 1.00 64.02 C ATOM 200 C TYR A 15 -4.342 8.757 -1.052 1.00 40.33 C ATOM 201 O TYR A 15 -4.024 9.419 -2.040 1.00 35.31 O ATOM 202 CB TYR A 15 -6.277 9.728 0.204 1.00 72.14 C ATOM 203 CG TYR A 15 -5.923 11.090 -0.351 1.00 52.33 C ATOM 204 CD1 TYR A 15 -6.538 11.573 -1.498 1.00 21.41 C ATOM 205 CD2 TYR A 15 -4.974 11.889 0.272 1.00 45.02 C ATOM 206 CE1 TYR A 15 -6.218 12.817 -2.009 1.00 21.03 C ATOM 207 CE2 TYR A 15 -4.648 13.135 -0.231 1.00 1.44 C ATOM 208 CZ TYR A 15 -5.272 13.594 -1.371 1.00 31.25 C ATOM 209 OH TYR A 15 -4.950 14.833 -1.876 1.00 2.34 O ATOM 0 H TYR A 15 -6.182 7.384 1.013 1.00 73.32 H new ATOM 0 HA TYR A 15 -6.401 8.555 -1.591 1.00 64.02 H new ATOM 0 HB2 TYR A 15 -7.358 9.665 0.329 1.00 72.14 H new ATOM 0 HB3 TYR A 15 -5.835 9.623 1.195 1.00 72.14 H new ATOM 0 HD1 TYR A 15 -7.278 10.967 -1.999 1.00 21.41 H new ATOM 0 HD2 TYR A 15 -4.482 11.531 1.164 1.00 45.02 H new ATOM 0 HE1 TYR A 15 -6.705 13.179 -2.902 1.00 21.03 H new ATOM 0 HE2 TYR A 15 -3.909 13.745 0.267 1.00 1.44 H new ATOM 0 HH TYR A 15 -4.268 15.250 -1.309 1.00 2.34 H new ATOM 219 N TRP A 16 -3.455 8.172 -0.256 1.00 64.21 N ATOM 220 CA TRP A 16 -2.021 8.276 -0.504 1.00 42.15 C ATOM 221 C TRP A 16 -1.591 7.326 -1.615 1.00 42.11 C ATOM 222 O TRP A 16 -0.826 7.701 -2.504 1.00 74.02 O ATOM 223 CB TRP A 16 -1.238 7.973 0.775 1.00 33.30 C ATOM 224 CG TRP A 16 -1.001 9.183 1.628 1.00 10.31 C ATOM 225 CD1 TRP A 16 -1.846 9.703 2.566 1.00 15.34 C ATOM 226 CD2 TRP A 16 0.157 10.023 1.618 1.00 63.54 C ATOM 227 NE1 TRP A 16 -1.283 10.816 3.140 1.00 42.02 N ATOM 228 CE2 TRP A 16 -0.054 11.035 2.576 1.00 73.32 C ATOM 229 CE3 TRP A 16 1.353 10.021 0.894 1.00 64.32 C ATOM 230 CZ2 TRP A 16 0.886 12.029 2.827 1.00 62.24 C ATOM 231 CZ3 TRP A 16 2.285 11.010 1.145 1.00 11.02 C ATOM 232 CH2 TRP A 16 2.048 12.003 2.105 1.00 61.01 C ATOM 0 H TRP A 16 -3.702 7.621 0.566 1.00 64.21 H new ATOM 0 HA TRP A 16 -1.805 9.296 -0.820 1.00 42.15 H new ATOM 0 HB2 TRP A 16 -1.781 7.228 1.357 1.00 33.30 H new ATOM 0 HB3 TRP A 16 -0.278 7.532 0.508 1.00 33.30 H new ATOM 0 HD1 TRP A 16 -2.815 9.298 2.819 1.00 15.34 H new ATOM 0 HE1 TRP A 16 -1.711 11.387 3.869 1.00 42.02 H new ATOM 0 HE3 TRP A 16 1.545 9.260 0.152 1.00 64.32 H new ATOM 0 HZ2 TRP A 16 0.705 12.795 3.566 1.00 62.24 H new ATOM 0 HZ3 TRP A 16 3.212 11.018 0.592 1.00 11.02 H new ATOM 0 HH2 TRP A 16 2.797 12.762 2.278 1.00 61.01 H new ATOM 243 N VAL A 17 -2.087 6.095 -1.560 1.00 52.53 N ATOM 244 CA VAL A 17 -1.754 5.089 -2.564 1.00 65.43 C ATOM 245 C VAL A 17 -2.341 5.455 -3.922 1.00 22.51 C ATOM 246 O VAL A 17 -1.740 5.189 -4.962 1.00 11.00 O ATOM 247 CB VAL A 17 -2.264 3.694 -2.153 1.00 21.43 C ATOM 248 CG1 VAL A 17 -3.778 3.706 -1.998 1.00 64.00 C ATOM 249 CG2 VAL A 17 -1.832 2.649 -3.170 1.00 21.10 C ATOM 0 H VAL A 17 -2.721 5.769 -0.831 1.00 52.53 H new ATOM 0 HA VAL A 17 -0.667 5.061 -2.637 1.00 65.43 H new ATOM 0 HB VAL A 17 -1.825 3.433 -1.190 1.00 21.43 H new ATOM 0 HG11 VAL A 17 -4.122 2.713 -1.708 1.00 64.00 H new ATOM 0 HG12 VAL A 17 -4.059 4.427 -1.230 1.00 64.00 H new ATOM 0 HG13 VAL A 17 -4.239 3.987 -2.945 1.00 64.00 H new ATOM 0 HG21 VAL A 17 -2.200 1.670 -2.864 1.00 21.10 H new ATOM 0 HG22 VAL A 17 -2.242 2.902 -4.148 1.00 21.10 H new ATOM 0 HG23 VAL A 17 -0.744 2.625 -3.228 1.00 21.10 H new ATOM 259 N GLY A 18 -3.522 6.066 -3.906 1.00 44.15 N ATOM 260 CA GLY A 18 -4.171 6.460 -5.142 1.00 15.43 C ATOM 261 C GLY A 18 -3.423 7.564 -5.865 1.00 34.13 C ATOM 262 O GLY A 18 -3.271 7.525 -7.085 1.00 1.14 O ATOM 0 H GLY A 18 -4.041 6.295 -3.058 1.00 44.15 H new ATOM 0 HA2 GLY A 18 -4.254 5.593 -5.797 1.00 15.43 H new ATOM 0 HA3 GLY A 18 -5.185 6.795 -4.925 1.00 15.43 H new ATOM 266 N LYS A 19 -2.958 8.552 -5.109 1.00 1.42 N ATOM 267 CA LYS A 19 -2.224 9.674 -5.683 1.00 44.54 C ATOM 268 C LYS A 19 -0.824 9.245 -6.111 1.00 52.40 C ATOM 269 O LYS A 19 -0.279 9.756 -7.088 1.00 23.35 O ATOM 270 CB LYS A 19 -2.130 10.819 -4.673 1.00 23.52 C ATOM 271 CG LYS A 19 -1.358 10.462 -3.416 1.00 41.31 C ATOM 272 CD LYS A 19 -1.174 11.668 -2.512 1.00 42.33 C ATOM 273 CE LYS A 19 0.234 11.725 -1.937 1.00 75.32 C ATOM 274 NZ LYS A 19 1.101 12.674 -2.687 1.00 44.45 N ATOM 0 H LYS A 19 -3.076 8.599 -4.097 1.00 1.42 H new ATOM 0 HA LYS A 19 -2.766 10.018 -6.564 1.00 44.54 H new ATOM 0 HB2 LYS A 19 -1.653 11.675 -5.151 1.00 23.52 H new ATOM 0 HB3 LYS A 19 -3.137 11.130 -4.394 1.00 23.52 H new ATOM 0 HG2 LYS A 19 -1.886 9.678 -2.874 1.00 41.31 H new ATOM 0 HG3 LYS A 19 -0.383 10.059 -3.689 1.00 41.31 H new ATOM 0 HD2 LYS A 19 -1.376 12.580 -3.074 1.00 42.33 H new ATOM 0 HD3 LYS A 19 -1.899 11.628 -1.699 1.00 42.33 H new ATOM 0 HE2 LYS A 19 0.187 12.026 -0.890 1.00 75.32 H new ATOM 0 HE3 LYS A 19 0.678 10.730 -1.963 1.00 75.32 H new ATOM 0 HZ1 LYS A 19 2.051 12.684 -2.265 1.00 44.45 H new ATOM 0 HZ2 LYS A 19 1.167 12.373 -3.680 1.00 44.45 H new ATOM 0 HZ3 LYS A 19 0.692 13.629 -2.641 1.00 44.45 H new ATOM 288 N ALA A 20 -0.248 8.302 -5.374 1.00 55.51 N ATOM 289 CA ALA A 20 1.087 7.801 -5.679 1.00 50.50 C ATOM 290 C ALA A 20 1.102 7.053 -7.008 1.00 14.42 C ATOM 291 O ALA A 20 2.103 7.061 -7.726 1.00 12.12 O ATOM 292 CB ALA A 20 1.582 6.899 -4.558 1.00 51.23 C ATOM 0 H ALA A 20 -0.685 7.869 -4.560 1.00 55.51 H new ATOM 0 HA ALA A 20 1.758 8.656 -5.765 1.00 50.50 H new ATOM 0 HB1 ALA A 20 2.580 6.532 -4.800 1.00 51.23 H new ATOM 0 HB2 ALA A 20 1.619 7.463 -3.626 1.00 51.23 H new ATOM 0 HB3 ALA A 20 0.903 6.054 -4.444 1.00 51.23 H new ATOM 298 N LEU A 21 -0.013 6.406 -7.330 1.00 52.04 N ATOM 299 CA LEU A 21 -0.128 5.651 -8.573 1.00 23.14 C ATOM 300 C LEU A 21 -0.232 6.590 -9.771 1.00 11.12 C ATOM 301 O LEU A 21 0.118 6.221 -10.893 1.00 60.12 O ATOM 302 CB LEU A 21 -1.350 4.733 -8.525 1.00 61.23 C ATOM 303 CG LEU A 21 -1.059 3.232 -8.483 1.00 64.21 C ATOM 304 CD1 LEU A 21 -0.658 2.803 -7.080 1.00 1.14 C ATOM 305 CD2 LEU A 21 -2.269 2.441 -8.959 1.00 23.25 C ATOM 0 H LEU A 21 -0.850 6.389 -6.748 1.00 52.04 H new ATOM 0 HA LEU A 21 0.770 5.044 -8.685 1.00 23.14 H new ATOM 0 HB2 LEU A 21 -1.941 4.993 -7.647 1.00 61.23 H new ATOM 0 HB3 LEU A 21 -1.969 4.939 -9.398 1.00 61.23 H new ATOM 0 HG LEU A 21 -0.226 3.025 -9.155 1.00 64.21 H new ATOM 0 HD11 LEU A 21 -0.455 1.732 -7.071 1.00 1.14 H new ATOM 0 HD12 LEU A 21 0.238 3.345 -6.776 1.00 1.14 H new ATOM 0 HD13 LEU A 21 -1.469 3.025 -6.386 1.00 1.14 H new ATOM 0 HD21 LEU A 21 -2.044 1.375 -8.923 1.00 23.25 H new ATOM 0 HD22 LEU A 21 -3.120 2.655 -8.313 1.00 23.25 H new ATOM 0 HD23 LEU A 21 -2.510 2.726 -9.983 1.00 23.25 H new ATOM 317 N GLY A 22 -0.713 7.805 -9.525 1.00 21.35 N ATOM 318 CA GLY A 22 -0.851 8.778 -10.593 1.00 21.13 C ATOM 319 C GLY A 22 0.460 9.055 -11.300 1.00 60.34 C ATOM 320 O GLY A 22 0.840 8.336 -12.223 1.00 21.40 O ATOM 0 H GLY A 22 -1.009 8.133 -8.606 1.00 21.35 H new ATOM 0 HA2 GLY A 22 -1.581 8.416 -11.317 1.00 21.13 H new ATOM 0 HA3 GLY A 22 -1.243 9.709 -10.183 1.00 21.13 H new