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 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= 0.955 (180deg=0.732) USER MOD ----------------------------------------------------------------- ATOM 22 N TRP A 3 -15.290 -3.963 7.068 1.00 11.21 N ATOM 23 CA TRP A 3 -13.837 -3.874 6.971 1.00 40.42 C ATOM 24 C TRP A 3 -13.373 -4.073 5.532 1.00 50.41 C ATOM 25 O TRP A 3 -12.340 -3.544 5.124 1.00 73.43 O ATOM 26 CB TRP A 3 -13.180 -4.914 7.881 1.00 32.31 C ATOM 27 CG TRP A 3 -13.660 -4.849 9.300 1.00 3.14 C ATOM 28 CD1 TRP A 3 -14.636 -5.617 9.870 1.00 2.34 C ATOM 29 CD2 TRP A 3 -13.187 -3.970 10.324 1.00 42.45 C ATOM 30 NE1 TRP A 3 -14.797 -5.266 11.189 1.00 61.44 N ATOM 31 CE2 TRP A 3 -13.920 -4.259 11.493 1.00 3.13 C ATOM 32 CE3 TRP A 3 -12.213 -2.967 10.371 1.00 14.04 C ATOM 33 CZ2 TRP A 3 -13.710 -3.580 12.690 1.00 44.45 C ATOM 34 CZ3 TRP A 3 -12.006 -2.295 11.561 1.00 0.02 C ATOM 35 CH2 TRP A 3 -12.752 -2.604 12.708 1.00 5.52 C ATOM 0 HA TRP A 3 -13.537 -2.877 7.294 1.00 40.42 H new ATOM 0 HB2 TRP A 3 -13.376 -5.910 7.484 1.00 32.31 H new ATOM 0 HB3 TRP A 3 -12.100 -4.771 7.863 1.00 32.31 H new ATOM 0 HD1 TRP A 3 -15.197 -6.386 9.360 1.00 2.34 H new ATOM 0 HE1 TRP A 3 -15.462 -5.688 11.837 1.00 61.44 H new ATOM 0 HE3 TRP A 3 -11.633 -2.722 9.493 1.00 14.04 H new ATOM 0 HZ2 TRP A 3 -14.284 -3.816 13.574 1.00 44.45 H new ATOM 0 HZ3 TRP A 3 -11.257 -1.519 11.609 1.00 0.02 H new ATOM 0 HH2 TRP A 3 -12.566 -2.061 13.623 1.00 5.52 H new ATOM 46 N ASP A 4 -14.144 -4.841 4.769 1.00 0.02 N ATOM 47 CA ASP A 4 -13.812 -5.109 3.374 1.00 14.24 C ATOM 48 C ASP A 4 -13.798 -3.819 2.561 1.00 22.23 C ATOM 49 O ASP A 4 -12.848 -3.547 1.826 1.00 74.53 O ATOM 50 CB ASP A 4 -14.813 -6.096 2.771 1.00 14.23 C ATOM 51 CG ASP A 4 -14.788 -6.091 1.254 1.00 14.31 C ATOM 52 OD1 ASP A 4 -15.792 -5.666 0.646 1.00 73.14 O ATOM 53 OD2 ASP A 4 -13.765 -6.514 0.677 1.00 50.13 O ATOM 0 H ASP A 4 -15.002 -5.288 5.092 1.00 0.02 H new ATOM 0 HA ASP A 4 -12.815 -5.548 3.341 1.00 14.24 H new ATOM 0 HB2 ASP A 4 -14.591 -7.100 3.132 1.00 14.23 H new ATOM 0 HB3 ASP A 4 -15.817 -5.848 3.116 1.00 14.23 H new ATOM 59 N ASP A 5 -14.856 -3.028 2.695 1.00 52.13 N ATOM 60 CA ASP A 5 -14.966 -1.767 1.973 1.00 61.01 C ATOM 61 C ASP A 5 -14.126 -0.684 2.642 1.00 61.53 C ATOM 62 O ASP A 5 -13.410 0.060 1.972 1.00 43.55 O ATOM 63 CB ASP A 5 -16.427 -1.322 1.899 1.00 33.14 C ATOM 64 CG ASP A 5 -16.632 -0.158 0.951 1.00 72.44 C ATOM 65 OD1 ASP A 5 -15.622 0.394 0.463 1.00 32.21 O ATOM 66 OD2 ASP A 5 -17.799 0.204 0.695 1.00 13.32 O ATOM 0 H ASP A 5 -15.651 -3.238 3.298 1.00 52.13 H new ATOM 0 HA ASP A 5 -14.590 -1.922 0.962 1.00 61.01 H new ATOM 0 HB2 ASP A 5 -17.043 -2.161 1.577 1.00 33.14 H new ATOM 0 HB3 ASP A 5 -16.768 -1.040 2.895 1.00 33.14 H new ATOM 72 N ILE A 6 -14.220 -0.600 3.965 1.00 53.31 N ATOM 73 CA ILE A 6 -13.469 0.391 4.724 1.00 23.25 C ATOM 74 C ILE A 6 -11.967 0.197 4.544 1.00 33.00 C ATOM 75 O ILE A 6 -11.193 1.151 4.632 1.00 2.13 O ATOM 76 CB ILE A 6 -13.808 0.328 6.224 1.00 43.02 C ATOM 77 CG1 ILE A 6 -15.318 0.460 6.435 1.00 3.15 C ATOM 78 CG2 ILE A 6 -13.066 1.419 6.981 1.00 75.04 C ATOM 79 CD1 ILE A 6 -15.759 0.157 7.848 1.00 73.53 C ATOM 0 H ILE A 6 -14.810 -1.208 4.534 1.00 53.31 H new ATOM 0 HA ILE A 6 -13.756 1.369 4.337 1.00 23.25 H new ATOM 0 HB ILE A 6 -13.489 -0.639 6.612 1.00 43.02 H new ATOM 0 HG12 ILE A 6 -15.626 1.473 6.176 1.00 3.15 H new ATOM 0 HG13 ILE A 6 -15.833 -0.214 5.750 1.00 3.15 H new ATOM 0 HG21 ILE A 6 -13.316 1.361 8.040 1.00 75.04 H new ATOM 0 HG22 ILE A 6 -11.992 1.284 6.854 1.00 75.04 H new ATOM 0 HG23 ILE A 6 -13.358 2.395 6.592 1.00 75.04 H new ATOM 0 HD11 ILE A 6 -16.840 0.271 7.924 1.00 73.53 H new ATOM 0 HD12 ILE A 6 -15.483 -0.866 8.104 1.00 73.53 H new ATOM 0 HD13 ILE A 6 -15.272 0.847 8.537 1.00 73.53 H new ATOM 91 N GLY A 7 -11.561 -1.043 4.292 1.00 3.41 N ATOM 92 CA GLY A 7 -10.153 -1.339 4.103 1.00 22.41 C ATOM 93 C GLY A 7 -9.664 -0.970 2.716 1.00 2.01 C ATOM 94 O GLY A 7 -8.502 -0.609 2.538 1.00 25.02 O ATOM 0 H GLY A 7 -12.182 -1.848 4.215 1.00 3.41 H new ATOM 0 HA2 GLY A 7 -9.568 -0.798 4.847 1.00 22.41 H new ATOM 0 HA3 GLY A 7 -9.982 -2.402 4.274 1.00 22.41 H new ATOM 98 N GLN A 8 -10.553 -1.062 1.732 1.00 51.24 N ATOM 99 CA GLN A 8 -10.205 -0.737 0.354 1.00 11.24 C ATOM 100 C GLN A 8 -9.851 0.742 0.216 1.00 31.04 C ATOM 101 O GLN A 8 -9.079 1.127 -0.659 1.00 11.35 O ATOM 102 CB GLN A 8 -11.361 -1.086 -0.584 1.00 72.13 C ATOM 103 CG GLN A 8 -11.255 -2.477 -1.187 1.00 73.22 C ATOM 104 CD GLN A 8 -10.356 -2.516 -2.407 1.00 0.41 C ATOM 105 OE1 GLN A 8 -9.153 -2.756 -2.298 1.00 3.42 O ATOM 106 NE2 GLN A 8 -10.936 -2.281 -3.579 1.00 32.42 N ATOM 0 H GLN A 8 -11.520 -1.359 1.864 1.00 51.24 H new ATOM 0 HA GLN A 8 -9.332 -1.329 0.078 1.00 11.24 H new ATOM 0 HB2 GLN A 8 -12.300 -1.007 -0.036 1.00 72.13 H new ATOM 0 HB3 GLN A 8 -11.399 -0.352 -1.389 1.00 72.13 H new ATOM 0 HG2 GLN A 8 -10.871 -3.167 -0.435 1.00 73.22 H new ATOM 0 HG3 GLN A 8 -12.250 -2.827 -1.462 1.00 73.22 H new ATOM 0 HE21 GLN A 8 -11.936 -2.086 -3.623 1.00 32.42 H new ATOM 0 HE22 GLN A 8 -10.381 -2.295 -4.435 1.00 32.42 H new ATOM 115 N GLY A 9 -10.425 1.564 1.089 1.00 23.42 N ATOM 116 CA GLY A 9 -10.159 2.990 1.048 1.00 5.33 C ATOM 117 C GLY A 9 -8.767 3.336 1.539 1.00 22.02 C ATOM 118 O GLY A 9 -8.065 4.137 0.922 1.00 64.43 O ATOM 0 H GLY A 9 -11.069 1.268 1.823 1.00 23.42 H new ATOM 0 HA2 GLY A 9 -10.280 3.350 0.026 1.00 5.33 H new ATOM 0 HA3 GLY A 9 -10.896 3.511 1.659 1.00 5.33 H new ATOM 122 N ILE A 10 -8.367 2.730 2.651 1.00 35.42 N ATOM 123 CA ILE A 10 -7.049 2.980 3.225 1.00 33.03 C ATOM 124 C ILE A 10 -5.952 2.785 2.186 1.00 24.55 C ATOM 125 O ILE A 10 -4.900 3.419 2.253 1.00 64.30 O ATOM 126 CB ILE A 10 -6.775 2.053 4.424 1.00 70.14 C ATOM 127 CG1 ILE A 10 -7.844 2.246 5.502 1.00 14.01 C ATOM 128 CG2 ILE A 10 -5.388 2.319 4.992 1.00 35.21 C ATOM 129 CD1 ILE A 10 -7.775 1.220 6.611 1.00 70.41 C ATOM 0 H ILE A 10 -8.935 2.063 3.173 1.00 35.42 H new ATOM 0 HA ILE A 10 -7.043 4.015 3.566 1.00 33.03 H new ATOM 0 HB ILE A 10 -6.815 1.019 4.081 1.00 70.14 H new ATOM 0 HG12 ILE A 10 -7.739 3.242 5.932 1.00 14.01 H new ATOM 0 HG13 ILE A 10 -8.829 2.202 5.038 1.00 14.01 H new ATOM 0 HG21 ILE A 10 -5.208 1.657 5.839 1.00 35.21 H new ATOM 0 HG22 ILE A 10 -4.638 2.136 4.222 1.00 35.21 H new ATOM 0 HG23 ILE A 10 -5.323 3.356 5.322 1.00 35.21 H new ATOM 0 HD11 ILE A 10 -8.562 1.418 7.339 1.00 70.41 H new ATOM 0 HD12 ILE A 10 -7.910 0.223 6.193 1.00 70.41 H new ATOM 0 HD13 ILE A 10 -6.803 1.279 7.101 1.00 70.41 H new ATOM 141 N GLY A 11 -6.206 1.907 1.220 1.00 13.40 N ATOM 142 CA GLY A 11 -5.231 1.646 0.179 1.00 3.43 C ATOM 143 C GLY A 11 -4.956 2.866 -0.677 1.00 62.43 C ATOM 144 O GLY A 11 -3.804 3.253 -0.868 1.00 45.25 O ATOM 0 H GLY A 11 -7.071 1.372 1.141 1.00 13.40 H new ATOM 0 HA2 GLY A 11 -4.300 1.308 0.634 1.00 3.43 H new ATOM 0 HA3 GLY A 11 -5.589 0.835 -0.455 1.00 3.43 H new ATOM 148 N ARG A 12 -6.019 3.476 -1.194 1.00 10.14 N ATOM 149 CA ARG A 12 -5.886 4.658 -2.036 1.00 1.21 C ATOM 150 C ARG A 12 -5.614 5.899 -1.192 1.00 71.41 C ATOM 151 O ARG A 12 -4.912 6.815 -1.622 1.00 30.42 O ATOM 152 CB ARG A 12 -7.154 4.863 -2.869 1.00 44.55 C ATOM 153 CG ARG A 12 -7.492 3.681 -3.762 1.00 3.44 C ATOM 154 CD ARG A 12 -6.920 3.859 -5.159 1.00 3.43 C ATOM 155 NE ARG A 12 -5.649 3.158 -5.324 1.00 63.34 N ATOM 156 CZ ARG A 12 -4.942 3.171 -6.449 1.00 14.52 C ATOM 157 NH1 ARG A 12 -5.381 3.844 -7.503 1.00 11.04 N ATOM 158 NH2 ARG A 12 -3.795 2.507 -6.520 1.00 60.13 N ATOM 0 H ARG A 12 -6.981 3.171 -1.044 1.00 10.14 H new ATOM 0 HA ARG A 12 -5.040 4.502 -2.706 1.00 1.21 H new ATOM 0 HB2 ARG A 12 -7.992 5.053 -2.199 1.00 44.55 H new ATOM 0 HB3 ARG A 12 -7.033 5.752 -3.488 1.00 44.55 H new ATOM 0 HG2 ARG A 12 -7.099 2.765 -3.320 1.00 3.44 H new ATOM 0 HG3 ARG A 12 -8.574 3.567 -3.822 1.00 3.44 H new ATOM 0 HD2 ARG A 12 -7.636 3.490 -5.893 1.00 3.43 H new ATOM 0 HD3 ARG A 12 -6.777 4.921 -5.359 1.00 3.43 H new ATOM 0 HE ARG A 12 -5.284 2.629 -4.532 1.00 63.34 H new ATOM 0 HH11 ARG A 12 -6.263 4.353 -7.452 1.00 11.04 H new ATOM 0 HH12 ARG A 12 -4.837 3.853 -8.366 1.00 11.04 H new ATOM 0 HH21 ARG A 12 -3.456 1.987 -5.711 1.00 60.13 H new ATOM 0 HH22 ARG A 12 -3.252 2.517 -7.384 1.00 60.13 H new ATOM 172 N VAL A 13 -6.175 5.924 0.013 1.00 53.32 N ATOM 173 CA VAL A 13 -5.992 7.052 0.919 1.00 20.22 C ATOM 174 C VAL A 13 -4.556 7.121 1.428 1.00 55.23 C ATOM 175 O VAL A 13 -3.981 8.201 1.547 1.00 14.25 O ATOM 176 CB VAL A 13 -6.949 6.966 2.122 1.00 62.14 C ATOM 177 CG1 VAL A 13 -6.720 8.132 3.071 1.00 72.24 C ATOM 178 CG2 VAL A 13 -8.395 6.926 1.650 1.00 40.14 C ATOM 0 H VAL A 13 -6.760 5.176 0.384 1.00 53.32 H new ATOM 0 HA VAL A 13 -6.216 7.955 0.350 1.00 20.22 H new ATOM 0 HB VAL A 13 -6.743 6.043 2.664 1.00 62.14 H new ATOM 0 HG11 VAL A 13 -7.405 8.054 3.915 1.00 72.24 H new ATOM 0 HG12 VAL A 13 -5.693 8.109 3.434 1.00 72.24 H new ATOM 0 HG13 VAL A 13 -6.898 9.070 2.545 1.00 72.24 H new ATOM 0 HG21 VAL A 13 -9.058 6.865 2.513 1.00 40.14 H new ATOM 0 HG22 VAL A 13 -8.618 7.830 1.084 1.00 40.14 H new ATOM 0 HG23 VAL A 13 -8.546 6.054 1.014 1.00 40.14 H new ATOM 188 N ALA A 14 -3.984 5.958 1.728 1.00 33.34 N ATOM 189 CA ALA A 14 -2.616 5.887 2.223 1.00 51.12 C ATOM 190 C ALA A 14 -1.657 6.625 1.295 1.00 74.15 C ATOM 191 O ALA A 14 -0.663 7.200 1.743 1.00 15.15 O ATOM 192 CB ALA A 14 -2.186 4.436 2.380 1.00 75.02 C ATOM 0 H ALA A 14 -4.447 5.054 1.636 1.00 33.34 H new ATOM 0 HA ALA A 14 -2.584 6.373 3.198 1.00 51.12 H new ATOM 0 HB1 ALA A 14 -1.162 4.398 2.751 1.00 75.02 H new ATOM 0 HB2 ALA A 14 -2.847 3.935 3.088 1.00 75.02 H new ATOM 0 HB3 ALA A 14 -2.241 3.934 1.414 1.00 75.02 H new ATOM 198 N TYR A 15 -1.961 6.609 0.003 1.00 44.42 N ATOM 199 CA TYR A 15 -1.124 7.274 -0.989 1.00 74.22 C ATOM 200 C TYR A 15 -1.271 8.788 -0.896 1.00 63.15 C ATOM 201 O TYR A 15 -0.333 9.534 -1.184 1.00 31.55 O ATOM 202 CB TYR A 15 -1.489 6.801 -2.396 1.00 35.21 C ATOM 203 CG TYR A 15 -0.679 7.464 -3.488 1.00 21.52 C ATOM 204 CD1 TYR A 15 0.701 7.324 -3.536 1.00 50.41 C ATOM 205 CD2 TYR A 15 -1.295 8.231 -4.469 1.00 55.21 C ATOM 206 CE1 TYR A 15 1.446 7.927 -4.530 1.00 21.21 C ATOM 207 CE2 TYR A 15 -0.559 8.837 -5.468 1.00 55.32 C ATOM 208 CZ TYR A 15 0.812 8.683 -5.495 1.00 52.33 C ATOM 209 OH TYR A 15 1.549 9.285 -6.489 1.00 74.45 O ATOM 0 H TYR A 15 -2.782 6.142 -0.383 1.00 44.42 H new ATOM 0 HA TYR A 15 -0.086 7.014 -0.784 1.00 74.22 H new ATOM 0 HB2 TYR A 15 -1.348 5.722 -2.455 1.00 35.21 H new ATOM 0 HB3 TYR A 15 -2.547 6.994 -2.572 1.00 35.21 H new ATOM 0 HD1 TYR A 15 1.201 6.733 -2.783 1.00 50.41 H new ATOM 0 HD2 TYR A 15 -2.368 8.355 -4.450 1.00 55.21 H new ATOM 0 HE1 TYR A 15 2.519 7.808 -4.552 1.00 21.21 H new ATOM 0 HE2 TYR A 15 -1.054 9.428 -6.224 1.00 55.32 H new ATOM 0 HH TYR A 15 0.950 9.778 -7.087 1.00 74.45 H new ATOM 219 N TRP A 16 -2.453 9.239 -0.490 1.00 42.12 N ATOM 220 CA TRP A 16 -2.724 10.667 -0.358 1.00 15.23 C ATOM 221 C TRP A 16 -2.083 11.226 0.907 1.00 61.13 C ATOM 222 O TRP A 16 -1.468 12.293 0.882 1.00 52.23 O ATOM 223 CB TRP A 16 -4.232 10.920 -0.336 1.00 12.22 C ATOM 224 CG TRP A 16 -4.830 11.067 -1.702 1.00 42.43 C ATOM 225 CD1 TRP A 16 -5.281 10.065 -2.512 1.00 12.54 C ATOM 226 CD2 TRP A 16 -5.038 12.289 -2.419 1.00 43.20 C ATOM 227 NE1 TRP A 16 -5.758 10.587 -3.689 1.00 71.43 N ATOM 228 CE2 TRP A 16 -5.621 11.951 -3.656 1.00 4.13 C ATOM 229 CE3 TRP A 16 -4.792 13.635 -2.136 1.00 40.20 C ATOM 230 CZ2 TRP A 16 -5.959 12.911 -4.607 1.00 21.05 C ATOM 231 CZ3 TRP A 16 -5.127 14.586 -3.080 1.00 43.04 C ATOM 232 CH2 TRP A 16 -5.706 14.222 -4.302 1.00 2.54 C ATOM 0 H TRP A 16 -3.239 8.637 -0.246 1.00 42.12 H new ATOM 0 HA TRP A 16 -2.290 11.176 -1.219 1.00 15.23 H new ATOM 0 HB2 TRP A 16 -4.724 10.096 0.181 1.00 12.22 H new ATOM 0 HB3 TRP A 16 -4.433 11.823 0.240 1.00 12.22 H new ATOM 0 HD1 TRP A 16 -5.265 9.014 -2.263 1.00 12.54 H new ATOM 0 HE1 TRP A 16 -6.150 10.048 -4.461 1.00 71.43 H new ATOM 0 HE3 TRP A 16 -4.348 13.927 -1.196 1.00 40.20 H new ATOM 0 HZ2 TRP A 16 -6.404 12.632 -5.550 1.00 21.05 H new ATOM 0 HZ3 TRP A 16 -4.939 15.629 -2.872 1.00 43.04 H new ATOM 0 HH2 TRP A 16 -5.958 14.990 -5.018 1.00 2.54 H new ATOM 243 N VAL A 17 -2.230 10.500 2.011 1.00 71.24 N ATOM 244 CA VAL A 17 -1.663 10.927 3.286 1.00 52.33 C ATOM 245 C VAL A 17 -0.140 10.887 3.250 1.00 54.12 C ATOM 246 O VAL A 17 0.527 11.722 3.860 1.00 51.22 O ATOM 247 CB VAL A 17 -2.160 10.042 4.444 1.00 15.42 C ATOM 248 CG1 VAL A 17 -1.756 8.592 4.221 1.00 12.22 C ATOM 249 CG2 VAL A 17 -1.627 10.554 5.773 1.00 72.01 C ATOM 0 H VAL A 17 -2.736 9.615 2.049 1.00 71.24 H new ATOM 0 HA VAL A 17 -1.994 11.952 3.453 1.00 52.33 H new ATOM 0 HB VAL A 17 -3.249 10.090 4.473 1.00 15.42 H new ATOM 0 HG11 VAL A 17 -2.116 7.982 5.050 1.00 12.22 H new ATOM 0 HG12 VAL A 17 -2.192 8.232 3.289 1.00 12.22 H new ATOM 0 HG13 VAL A 17 -0.670 8.522 4.164 1.00 12.22 H new ATOM 0 HG21 VAL A 17 -1.988 9.916 6.580 1.00 72.01 H new ATOM 0 HG22 VAL A 17 -0.537 10.538 5.758 1.00 72.01 H new ATOM 0 HG23 VAL A 17 -1.973 11.575 5.935 1.00 72.01 H new ATOM 259 N GLY A 18 0.406 9.912 2.530 1.00 73.31 N ATOM 260 CA GLY A 18 1.848 9.783 2.429 1.00 4.20 C ATOM 261 C GLY A 18 2.484 10.949 1.700 1.00 40.03 C ATOM 262 O GLY A 18 3.516 11.468 2.126 1.00 63.43 O ATOM 0 H GLY A 18 -0.124 9.209 2.015 1.00 73.31 H new ATOM 0 HA2 GLY A 18 2.274 9.708 3.429 1.00 4.20 H new ATOM 0 HA3 GLY A 18 2.091 8.857 1.909 1.00 4.20 H new ATOM 266 N LYS A 19 1.870 11.362 0.596 1.00 75.44 N ATOM 267 CA LYS A 19 2.382 12.476 -0.194 1.00 41.05 C ATOM 268 C LYS A 19 2.149 13.802 0.521 1.00 1.21 C ATOM 269 O LYS A 19 2.947 14.733 0.399 1.00 33.34 O ATOM 270 CB LYS A 19 1.713 12.500 -1.570 1.00 75.00 C ATOM 271 CG LYS A 19 0.208 12.695 -1.511 1.00 30.02 C ATOM 272 CD LYS A 19 -0.386 12.875 -2.899 1.00 64.14 C ATOM 273 CE LYS A 19 -0.675 11.535 -3.560 1.00 60.42 C ATOM 274 NZ LYS A 19 -1.552 11.684 -4.753 1.00 1.24 N ATOM 0 H LYS A 19 1.017 10.942 0.228 1.00 75.44 H new ATOM 0 HA LYS A 19 3.456 12.337 -0.321 1.00 41.05 H new ATOM 0 HB2 LYS A 19 2.152 13.302 -2.164 1.00 75.00 H new ATOM 0 HB3 LYS A 19 1.930 11.565 -2.087 1.00 75.00 H new ATOM 0 HG2 LYS A 19 -0.253 11.834 -1.026 1.00 30.02 H new ATOM 0 HG3 LYS A 19 -0.023 13.567 -0.899 1.00 30.02 H new ATOM 0 HD2 LYS A 19 -1.307 13.454 -2.829 1.00 64.14 H new ATOM 0 HD3 LYS A 19 0.304 13.447 -3.520 1.00 64.14 H new ATOM 0 HE2 LYS A 19 0.263 11.066 -3.855 1.00 60.42 H new ATOM 0 HE3 LYS A 19 -1.151 10.870 -2.840 1.00 60.42 H new ATOM 0 HZ1 LYS A 19 -1.496 10.824 -5.335 1.00 1.24 H new ATOM 0 HZ2 LYS A 19 -2.535 11.830 -4.445 1.00 1.24 H new ATOM 0 HZ3 LYS A 19 -1.239 12.502 -5.314 1.00 1.24 H new ATOM 288 N ALA A 20 1.052 13.883 1.265 1.00 75.24 N ATOM 289 CA ALA A 20 0.716 15.095 2.002 1.00 60.14 C ATOM 290 C ALA A 20 1.714 15.351 3.125 1.00 41.32 C ATOM 291 O ALA A 20 1.978 16.498 3.488 1.00 14.42 O ATOM 292 CB ALA A 20 -0.696 15.000 2.560 1.00 62.31 C ATOM 0 H ALA A 20 0.380 13.123 1.374 1.00 75.24 H new ATOM 0 HA ALA A 20 0.766 15.935 1.310 1.00 60.14 H new ATOM 0 HB1 ALA A 20 -0.933 15.912 3.108 1.00 62.31 H new ATOM 0 HB2 ALA A 20 -1.404 14.875 1.740 1.00 62.31 H new ATOM 0 HB3 ALA A 20 -0.765 14.145 3.232 1.00 62.31 H new ATOM 298 N LEU A 21 2.268 14.274 3.675 1.00 5.02 N ATOM 299 CA LEU A 21 3.238 14.380 4.757 1.00 73.15 C ATOM 300 C LEU A 21 4.601 14.816 4.228 1.00 32.22 C ATOM 301 O LEU A 21 5.396 15.417 4.949 1.00 70.12 O ATOM 302 CB LEU A 21 3.367 13.043 5.488 1.00 10.15 C ATOM 303 CG LEU A 21 2.992 13.048 6.970 1.00 54.12 C ATOM 304 CD1 LEU A 21 1.586 12.500 7.167 1.00 74.25 C ATOM 305 CD2 LEU A 21 3.999 12.243 7.779 1.00 11.34 C ATOM 0 H LEU A 21 2.060 13.318 3.388 1.00 5.02 H new ATOM 0 HA LEU A 21 2.881 15.136 5.456 1.00 73.15 H new ATOM 0 HB2 LEU A 21 2.740 12.311 4.978 1.00 10.15 H new ATOM 0 HB3 LEU A 21 4.397 12.700 5.396 1.00 10.15 H new ATOM 0 HG LEU A 21 3.012 14.078 7.326 1.00 54.12 H new ATOM 0 HD11 LEU A 21 1.336 12.511 8.228 1.00 74.25 H new ATOM 0 HD12 LEU A 21 0.874 13.119 6.620 1.00 74.25 H new ATOM 0 HD13 LEU A 21 1.539 11.477 6.794 1.00 74.25 H new ATOM 0 HD21 LEU A 21 3.716 12.258 8.831 1.00 11.34 H new ATOM 0 HD22 LEU A 21 4.013 11.213 7.422 1.00 11.34 H new ATOM 0 HD23 LEU A 21 4.991 12.680 7.664 1.00 11.34 H new ATOM 317 N GLY A 22 4.862 14.510 2.961 1.00 63.02 N ATOM 318 CA GLY A 22 6.129 14.880 2.355 1.00 14.22 C ATOM 319 C GLY A 22 7.303 14.150 2.977 1.00 2.32 C ATOM 320 O GLY A 22 7.122 13.175 3.705 1.00 61.33 O ATOM 0 H GLY A 22 4.220 14.013 2.343 1.00 63.02 H new ATOM 0 HA2 GLY A 22 6.095 14.664 1.287 1.00 14.22 H new ATOM 0 HA3 GLY A 22 6.277 15.955 2.458 1.00 14.22 H new