USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 147 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 2 -1.395 -2.601 -4.123 1.00 13.30 N ATOM 24 CA LYS A 2 -1.179 -3.849 -4.844 1.00 73.35 C ATOM 25 C LYS A 2 0.138 -4.497 -4.429 1.00 34.13 C ATOM 26 O LYS A 2 0.202 -5.706 -4.207 1.00 22.31 O ATOM 27 CB LYS A 2 -1.182 -3.597 -6.354 1.00 5.01 C ATOM 28 CG LYS A 2 -2.410 -2.851 -6.844 1.00 14.10 C ATOM 29 CD LYS A 2 -2.100 -1.390 -7.127 1.00 34.54 C ATOM 30 CE LYS A 2 -3.211 -0.478 -6.629 1.00 74.52 C ATOM 31 NZ LYS A 2 -2.734 0.918 -6.427 1.00 31.53 N ATOM 0 HA LYS A 2 -1.993 -4.529 -4.593 1.00 73.35 H new ATOM 0 HB2 LYS A 2 -0.291 -3.028 -6.621 1.00 5.01 H new ATOM 0 HB3 LYS A 2 -1.117 -4.553 -6.873 1.00 5.01 H new ATOM 0 HG2 LYS A 2 -2.788 -3.326 -7.750 1.00 14.10 H new ATOM 0 HG3 LYS A 2 -3.200 -2.918 -6.096 1.00 14.10 H new ATOM 0 HD2 LYS A 2 -1.161 -1.117 -6.647 1.00 34.54 H new ATOM 0 HD3 LYS A 2 -1.963 -1.247 -8.199 1.00 34.54 H new ATOM 0 HE2 LYS A 2 -4.032 -0.481 -7.346 1.00 74.52 H new ATOM 0 HE3 LYS A 2 -3.606 -0.866 -5.690 1.00 74.52 H new ATOM 0 HZ1 LYS A 2 -3.520 1.508 -6.087 1.00 31.53 H new ATOM 0 HZ2 LYS A 2 -1.968 0.925 -5.724 1.00 31.53 H new ATOM 0 HZ3 LYS A 2 -2.380 1.298 -7.328 1.00 31.53 H new ATOM 45 N TRP A 3 1.183 -3.686 -4.324 1.00 5.52 N ATOM 46 CA TRP A 3 2.499 -4.180 -3.933 1.00 34.51 C ATOM 47 C TRP A 3 2.964 -5.289 -4.870 1.00 73.24 C ATOM 48 O TRP A 3 3.371 -6.361 -4.425 1.00 62.22 O ATOM 49 CB TRP A 3 2.465 -4.694 -2.492 1.00 64.15 C ATOM 50 CG TRP A 3 2.452 -3.597 -1.471 1.00 31.40 C ATOM 51 CD1 TRP A 3 3.006 -2.355 -1.595 1.00 23.45 C ATOM 52 CD2 TRP A 3 1.856 -3.645 -0.170 1.00 21.40 C ATOM 53 NE1 TRP A 3 2.791 -1.628 -0.449 1.00 20.44 N ATOM 54 CE2 TRP A 3 2.087 -2.397 0.440 1.00 10.12 C ATOM 55 CE3 TRP A 3 1.148 -4.620 0.538 1.00 24.40 C ATOM 56 CZ2 TRP A 3 1.636 -2.101 1.724 1.00 71.51 C ATOM 57 CZ3 TRP A 3 0.702 -4.326 1.812 1.00 13.30 C ATOM 58 CH2 TRP A 3 0.946 -3.075 2.394 1.00 11.32 C ATOM 0 H TRP A 3 1.146 -2.683 -4.504 1.00 5.52 H new ATOM 0 HA TRP A 3 3.206 -3.353 -4.000 1.00 34.51 H new ATOM 0 HB2 TRP A 3 1.581 -5.317 -2.357 1.00 64.15 H new ATOM 0 HB3 TRP A 3 3.333 -5.330 -2.320 1.00 64.15 H new ATOM 0 HD1 TRP A 3 3.535 -1.997 -2.466 1.00 23.45 H new ATOM 0 HE1 TRP A 3 3.105 -0.671 -0.286 1.00 20.44 H new ATOM 0 HE3 TRP A 3 0.953 -5.586 0.097 1.00 24.40 H new ATOM 0 HZ2 TRP A 3 1.824 -1.138 2.175 1.00 71.51 H new ATOM 0 HZ3 TRP A 3 0.156 -5.073 2.369 1.00 13.30 H new ATOM 0 HH2 TRP A 3 0.582 -2.875 3.391 1.00 11.32 H new ATOM 69 N GLY A 4 2.900 -5.024 -6.172 1.00 3.32 N ATOM 70 CA GLY A 4 3.319 -6.009 -7.151 1.00 74.52 C ATOM 71 C GLY A 4 4.773 -5.852 -7.548 1.00 0.21 C ATOM 72 O GLY A 4 5.200 -6.364 -8.583 1.00 12.51 O ATOM 0 H GLY A 4 2.565 -4.144 -6.565 1.00 3.32 H new ATOM 0 HA2 GLY A 4 3.163 -7.009 -6.746 1.00 74.52 H new ATOM 0 HA3 GLY A 4 2.692 -5.923 -8.039 1.00 74.52 H new ATOM 76 N TRP A 5 5.535 -5.141 -6.725 1.00 0.13 N ATOM 77 CA TRP A 5 6.950 -4.916 -6.996 1.00 43.25 C ATOM 78 C TRP A 5 7.782 -6.128 -6.592 1.00 72.13 C ATOM 79 O TRP A 5 8.474 -6.723 -7.420 1.00 13.31 O ATOM 80 CB TRP A 5 7.442 -3.673 -6.252 1.00 62.32 C ATOM 81 CG TRP A 5 6.611 -2.455 -6.516 1.00 55.31 C ATOM 82 CD1 TRP A 5 5.800 -2.233 -7.593 1.00 32.05 C ATOM 83 CD2 TRP A 5 6.510 -1.290 -5.689 1.00 61.31 C ATOM 84 NE1 TRP A 5 5.202 -1.001 -7.485 1.00 15.24 N ATOM 85 CE2 TRP A 5 5.620 -0.403 -6.325 1.00 41.14 C ATOM 86 CE3 TRP A 5 7.084 -0.912 -4.472 1.00 54.44 C ATOM 87 CZ2 TRP A 5 5.293 0.838 -5.785 1.00 63.11 C ATOM 88 CZ3 TRP A 5 6.758 0.320 -3.938 1.00 4.44 C ATOM 89 CH2 TRP A 5 5.869 1.183 -4.593 1.00 25.02 C ATOM 0 H TRP A 5 5.197 -4.710 -5.864 1.00 0.13 H new ATOM 0 HA TRP A 5 7.068 -4.759 -8.068 1.00 43.25 H new ATOM 0 HB2 TRP A 5 7.445 -3.877 -5.181 1.00 62.32 H new ATOM 0 HB3 TRP A 5 8.473 -3.470 -6.541 1.00 62.32 H new ATOM 0 HD1 TRP A 5 5.651 -2.924 -8.409 1.00 32.05 H new ATOM 0 HE1 TRP A 5 4.552 -0.597 -8.159 1.00 15.24 H new ATOM 0 HE3 TRP A 5 7.769 -1.570 -3.959 1.00 54.44 H new ATOM 0 HZ2 TRP A 5 4.609 1.505 -6.289 1.00 63.11 H new ATOM 0 HZ3 TRP A 5 7.196 0.623 -2.999 1.00 4.44 H new ATOM 0 HH2 TRP A 5 5.634 2.139 -4.148 1.00 25.02 H new ATOM 100 N LEU A 6 7.710 -6.490 -5.316 1.00 61.42 N ATOM 101 CA LEU A 6 8.457 -7.633 -4.802 1.00 72.43 C ATOM 102 C LEU A 6 7.921 -8.939 -5.382 1.00 45.21 C ATOM 103 O LEU A 6 8.646 -9.928 -5.482 1.00 21.41 O ATOM 104 CB LEU A 6 8.382 -7.672 -3.275 1.00 15.20 C ATOM 105 CG LEU A 6 6.980 -7.584 -2.670 1.00 21.14 C ATOM 106 CD1 LEU A 6 6.750 -8.723 -1.688 1.00 44.11 C ATOM 107 CD2 LEU A 6 6.778 -6.240 -1.986 1.00 55.42 C ATOM 0 H LEU A 6 7.142 -6.009 -4.618 1.00 61.42 H new ATOM 0 HA LEU A 6 9.498 -7.521 -5.106 1.00 72.43 H new ATOM 0 HB2 LEU A 6 8.847 -8.596 -2.932 1.00 15.20 H new ATOM 0 HB3 LEU A 6 8.979 -6.849 -2.881 1.00 15.20 H new ATOM 0 HG LEU A 6 6.251 -7.673 -3.476 1.00 21.14 H new ATOM 0 HD11 LEU A 6 5.747 -8.644 -1.268 1.00 44.11 H new ATOM 0 HD12 LEU A 6 6.852 -9.676 -2.206 1.00 44.11 H new ATOM 0 HD13 LEU A 6 7.485 -8.666 -0.886 1.00 44.11 H new ATOM 0 HD21 LEU A 6 5.775 -6.195 -1.561 1.00 55.42 H new ATOM 0 HD22 LEU A 6 7.514 -6.122 -1.191 1.00 55.42 H new ATOM 0 HD23 LEU A 6 6.900 -5.439 -2.715 1.00 55.42 H new ATOM 119 N ALA A 7 6.649 -8.932 -5.765 1.00 32.30 N ATOM 120 CA ALA A 7 6.018 -10.114 -6.339 1.00 33.20 C ATOM 121 C ALA A 7 6.589 -10.426 -7.718 1.00 73.31 C ATOM 122 O ALA A 7 6.634 -11.584 -8.134 1.00 23.14 O ATOM 123 CB ALA A 7 4.511 -9.921 -6.421 1.00 12.41 C ATOM 0 H ALA A 7 6.035 -8.121 -5.688 1.00 32.30 H new ATOM 0 HA ALA A 7 6.230 -10.961 -5.687 1.00 33.20 H new ATOM 0 HB1 ALA A 7 4.053 -10.811 -6.852 1.00 12.41 H new ATOM 0 HB2 ALA A 7 4.111 -9.754 -5.421 1.00 12.41 H new ATOM 0 HB3 ALA A 7 4.288 -9.059 -7.049 1.00 12.41 H new ATOM 129 N TRP A 8 7.022 -9.387 -8.423 1.00 31.24 N ATOM 130 CA TRP A 8 7.589 -9.551 -9.756 1.00 64.41 C ATOM 131 C TRP A 8 9.098 -9.763 -9.684 1.00 13.43 C ATOM 132 O TRP A 8 9.686 -10.409 -10.550 1.00 61.33 O ATOM 133 CB TRP A 8 7.274 -8.330 -10.621 1.00 0.11 C ATOM 134 CG TRP A 8 5.884 -8.341 -11.180 1.00 75.02 C ATOM 135 CD1 TRP A 8 4.760 -8.825 -10.573 1.00 70.44 C ATOM 136 CD2 TRP A 8 5.470 -7.847 -12.459 1.00 22.21 C ATOM 137 NE1 TRP A 8 3.673 -8.662 -11.398 1.00 30.30 N ATOM 138 CE2 TRP A 8 4.082 -8.064 -12.560 1.00 50.22 C ATOM 139 CE3 TRP A 8 6.137 -7.241 -13.527 1.00 71.31 C ATOM 140 CZ2 TRP A 8 3.352 -7.697 -13.687 1.00 50.45 C ATOM 141 CZ3 TRP A 8 5.411 -6.878 -14.645 1.00 40.33 C ATOM 142 CH2 TRP A 8 4.030 -7.105 -14.718 1.00 63.44 C ATOM 0 H TRP A 8 6.991 -8.422 -8.094 1.00 31.24 H new ATOM 0 HA TRP A 8 7.138 -10.434 -10.209 1.00 64.41 H new ATOM 0 HB2 TRP A 8 7.412 -7.427 -10.026 1.00 0.11 H new ATOM 0 HB3 TRP A 8 7.988 -8.282 -11.443 1.00 0.11 H new ATOM 0 HD1 TRP A 8 4.730 -9.270 -9.590 1.00 70.44 H new ATOM 0 HE1 TRP A 8 2.716 -8.941 -11.180 1.00 30.30 H new ATOM 0 HE3 TRP A 8 7.201 -7.060 -13.479 1.00 71.31 H new ATOM 0 HZ2 TRP A 8 2.288 -7.873 -13.746 1.00 50.45 H new ATOM 0 HZ3 TRP A 8 5.917 -6.411 -15.477 1.00 40.33 H new ATOM 0 HH2 TRP A 8 3.490 -6.807 -15.605 1.00 63.44 H new ATOM 153 N VAL A 9 9.719 -9.214 -8.645 1.00 13.55 N ATOM 154 CA VAL A 9 11.159 -9.343 -8.459 1.00 30.43 C ATOM 155 C VAL A 9 11.516 -10.698 -7.857 1.00 75.23 C ATOM 156 O VAL A 9 12.626 -11.197 -8.041 1.00 32.52 O ATOM 157 CB VAL A 9 11.710 -8.229 -7.549 1.00 63.23 C ATOM 158 CG1 VAL A 9 13.210 -8.392 -7.354 1.00 31.43 C ATOM 159 CG2 VAL A 9 11.386 -6.860 -8.128 1.00 34.31 C ATOM 0 H VAL A 9 9.247 -8.675 -7.919 1.00 13.55 H new ATOM 0 HA VAL A 9 11.614 -9.255 -9.445 1.00 30.43 H new ATOM 0 HB VAL A 9 11.230 -8.309 -6.574 1.00 63.23 H new ATOM 0 HG11 VAL A 9 13.582 -7.596 -6.709 1.00 31.43 H new ATOM 0 HG12 VAL A 9 13.414 -9.358 -6.893 1.00 31.43 H new ATOM 0 HG13 VAL A 9 13.711 -8.338 -8.321 1.00 31.43 H new ATOM 0 HG21 VAL A 9 11.783 -6.085 -7.473 1.00 34.31 H new ATOM 0 HG22 VAL A 9 11.838 -6.766 -9.116 1.00 34.31 H new ATOM 0 HG23 VAL A 9 10.305 -6.747 -8.211 1.00 34.31 H new ATOM 169 N ASP A 10 10.567 -11.288 -7.139 1.00 33.31 N ATOM 170 CA ASP A 10 10.780 -12.587 -6.511 1.00 74.20 C ATOM 171 C ASP A 10 11.232 -13.620 -7.539 1.00 11.03 C ATOM 172 O ASP A 10 12.316 -14.195 -7.441 1.00 43.14 O ATOM 173 CB ASP A 10 9.498 -13.061 -5.823 1.00 64.22 C ATOM 174 CG ASP A 10 9.587 -12.977 -4.312 1.00 43.11 C ATOM 175 OD1 ASP A 10 9.414 -11.866 -3.768 1.00 75.02 O ATOM 176 OD2 ASP A 10 9.830 -14.022 -3.673 1.00 73.03 O ATOM 0 H ASP A 10 9.643 -10.888 -6.977 1.00 33.31 H new ATOM 0 HA ASP A 10 11.565 -12.477 -5.763 1.00 74.20 H new ATOM 0 HB2 ASP A 10 8.659 -12.457 -6.169 1.00 64.22 H new ATOM 0 HB3 ASP A 10 9.292 -14.091 -6.115 1.00 64.22 H new ATOM 181 N PRO A 11 10.382 -13.863 -8.547 1.00 71.14 N ATOM 182 CA PRO A 11 10.672 -14.828 -9.612 1.00 44.22 C ATOM 183 C PRO A 11 11.788 -14.352 -10.537 1.00 33.31 C ATOM 184 O PRO A 11 12.438 -15.156 -11.205 1.00 10.33 O ATOM 185 CB PRO A 11 9.349 -14.923 -10.376 1.00 10.35 C ATOM 186 CG PRO A 11 8.668 -13.623 -10.116 1.00 31.52 C ATOM 187 CD PRO A 11 9.072 -13.214 -8.726 1.00 61.54 C ATOM 0 HA PRO A 11 11.019 -15.782 -9.214 1.00 44.22 H new ATOM 0 HB2 PRO A 11 9.517 -15.076 -11.442 1.00 10.35 H new ATOM 0 HB3 PRO A 11 8.748 -15.762 -10.025 1.00 10.35 H new ATOM 0 HG2 PRO A 11 8.969 -12.872 -10.847 1.00 31.52 H new ATOM 0 HG3 PRO A 11 7.586 -13.727 -10.193 1.00 31.52 H new ATOM 0 HD2 PRO A 11 9.144 -12.131 -8.631 1.00 61.54 H new ATOM 0 HD3 PRO A 11 8.351 -13.552 -7.982 1.00 61.54 H new ATOM 195 N ALA A 12 12.004 -13.041 -10.570 1.00 72.43 N ATOM 196 CA ALA A 12 13.042 -12.460 -11.411 1.00 45.43 C ATOM 197 C ALA A 12 14.430 -12.740 -10.844 1.00 33.33 C ATOM 198 O ALA A 12 15.311 -13.234 -11.548 1.00 11.11 O ATOM 199 CB ALA A 12 12.824 -10.961 -11.559 1.00 70.12 C ATOM 0 H ALA A 12 11.474 -12.362 -10.024 1.00 72.43 H new ATOM 0 HA ALA A 12 12.979 -12.925 -12.395 1.00 45.43 H new ATOM 0 HB1 ALA A 12 13.607 -10.540 -12.190 1.00 70.12 H new ATOM 0 HB2 ALA A 12 11.852 -10.778 -12.017 1.00 70.12 H new ATOM 0 HB3 ALA A 12 12.857 -10.490 -10.577 1.00 70.12 H new ATOM 205 N TYR A 13 14.617 -12.422 -9.568 1.00 21.43 N ATOM 206 CA TYR A 13 15.899 -12.638 -8.907 1.00 13.34 C ATOM 207 C TYR A 13 16.271 -14.117 -8.909 1.00 62.20 C ATOM 208 O TYR A 13 17.378 -14.489 -9.298 1.00 52.52 O ATOM 209 CB TYR A 13 15.849 -12.115 -7.470 1.00 24.11 C ATOM 210 CG TYR A 13 17.167 -11.556 -6.983 1.00 42.14 C ATOM 211 CD1 TYR A 13 18.328 -12.319 -7.030 1.00 54.02 C ATOM 212 CD2 TYR A 13 17.252 -10.265 -6.476 1.00 62.32 C ATOM 213 CE1 TYR A 13 19.534 -11.813 -6.586 1.00 51.32 C ATOM 214 CE2 TYR A 13 18.454 -9.750 -6.031 1.00 63.34 C ATOM 215 CZ TYR A 13 19.592 -10.528 -6.088 1.00 42.22 C ATOM 216 OH TYR A 13 20.791 -10.019 -5.645 1.00 3.22 O ATOM 0 H TYR A 13 13.898 -12.014 -8.971 1.00 21.43 H new ATOM 0 HA TYR A 13 16.662 -12.090 -9.460 1.00 13.34 H new ATOM 0 HB2 TYR A 13 15.087 -11.339 -7.401 1.00 24.11 H new ATOM 0 HB3 TYR A 13 15.540 -12.924 -6.808 1.00 24.11 H new ATOM 0 HD1 TYR A 13 18.286 -13.325 -7.421 1.00 54.02 H new ATOM 0 HD2 TYR A 13 16.363 -9.654 -6.429 1.00 62.32 H new ATOM 0 HE1 TYR A 13 20.426 -12.420 -6.628 1.00 51.32 H new ATOM 0 HE2 TYR A 13 18.503 -8.744 -5.641 1.00 63.34 H new ATOM 0 HH TYR A 13 20.659 -9.102 -5.327 1.00 3.22 H new ATOM 226 N GLU A 14 15.338 -14.957 -8.472 1.00 15.51 N ATOM 227 CA GLU A 14 15.567 -16.396 -8.423 1.00 44.43 C ATOM 228 C GLU A 14 15.955 -16.931 -9.799 1.00 33.54 C ATOM 229 O GLU A 14 16.679 -17.921 -9.910 1.00 52.03 O ATOM 230 CB GLU A 14 14.317 -17.117 -7.916 1.00 60.43 C ATOM 231 CG GLU A 14 13.195 -17.183 -8.939 1.00 1.51 C ATOM 232 CD GLU A 14 11.981 -17.933 -8.426 1.00 43.01 C ATOM 233 OE1 GLU A 14 11.357 -17.457 -7.455 1.00 22.25 O ATOM 234 OE2 GLU A 14 11.656 -18.995 -8.996 1.00 33.44 O ATOM 0 H GLU A 14 14.416 -14.665 -8.147 1.00 15.51 H new ATOM 0 HA GLU A 14 16.390 -16.585 -7.733 1.00 44.43 H new ATOM 0 HB2 GLU A 14 14.587 -18.131 -7.620 1.00 60.43 H new ATOM 0 HB3 GLU A 14 13.953 -16.610 -7.022 1.00 60.43 H new ATOM 0 HG2 GLU A 14 12.901 -16.171 -9.216 1.00 1.51 H new ATOM 0 HG3 GLU A 14 13.561 -17.668 -9.844 1.00 1.51 H new ATOM 241 N PHE A 15 15.467 -16.271 -10.843 1.00 74.14 N ATOM 242 CA PHE A 15 15.760 -16.681 -12.212 1.00 14.12 C ATOM 243 C PHE A 15 17.229 -16.441 -12.549 1.00 35.54 C ATOM 244 O PHE A 15 17.865 -17.260 -13.213 1.00 2.22 O ATOM 245 CB PHE A 15 14.869 -15.921 -13.196 1.00 54.33 C ATOM 246 CG PHE A 15 13.965 -16.813 -13.999 1.00 13.44 C ATOM 247 CD1 PHE A 15 12.863 -17.414 -13.411 1.00 44.11 C ATOM 248 CD2 PHE A 15 14.217 -17.050 -15.340 1.00 72.12 C ATOM 249 CE1 PHE A 15 12.029 -18.235 -14.147 1.00 4.15 C ATOM 250 CE2 PHE A 15 13.386 -17.870 -16.081 1.00 2.33 C ATOM 251 CZ PHE A 15 12.292 -18.464 -15.483 1.00 11.21 C ATOM 0 H PHE A 15 14.867 -15.450 -10.768 1.00 74.14 H new ATOM 0 HA PHE A 15 15.555 -17.748 -12.297 1.00 14.12 H new ATOM 0 HB2 PHE A 15 14.262 -15.204 -12.644 1.00 54.33 H new ATOM 0 HB3 PHE A 15 15.499 -15.348 -13.877 1.00 54.33 H new ATOM 0 HD1 PHE A 15 12.654 -17.239 -12.366 1.00 44.11 H new ATOM 0 HD2 PHE A 15 15.072 -16.589 -15.812 1.00 72.12 H new ATOM 0 HE1 PHE A 15 11.173 -18.697 -13.678 1.00 4.15 H new ATOM 0 HE2 PHE A 15 13.592 -18.046 -17.126 1.00 2.33 H new ATOM 0 HZ PHE A 15 11.643 -19.107 -16.059 1.00 11.21 H new ATOM 261 N ILE A 16 17.759 -15.315 -12.086 1.00 41.41 N ATOM 262 CA ILE A 16 19.152 -14.967 -12.337 1.00 63.34 C ATOM 263 C ILE A 16 20.095 -15.987 -11.708 1.00 62.43 C ATOM 264 O ILE A 16 21.224 -16.171 -12.165 1.00 75.33 O ATOM 265 CB ILE A 16 19.491 -13.567 -11.792 1.00 32.41 C ATOM 266 CG1 ILE A 16 18.556 -12.519 -12.400 1.00 64.53 C ATOM 267 CG2 ILE A 16 20.944 -13.222 -12.083 1.00 74.43 C ATOM 268 CD1 ILE A 16 18.607 -12.469 -13.911 1.00 72.42 C ATOM 0 H ILE A 16 17.245 -14.628 -11.535 1.00 41.41 H new ATOM 0 HA ILE A 16 19.287 -14.969 -13.419 1.00 63.34 H new ATOM 0 HB ILE A 16 19.349 -13.570 -10.711 1.00 32.41 H new ATOM 0 HG12 ILE A 16 17.534 -12.730 -12.086 1.00 64.53 H new ATOM 0 HG13 ILE A 16 18.816 -11.538 -12.003 1.00 64.53 H new ATOM 0 HG21 ILE A 16 21.168 -12.230 -11.692 1.00 74.43 H new ATOM 0 HG22 ILE A 16 21.595 -13.955 -11.606 1.00 74.43 H new ATOM 0 HG23 ILE A 16 21.112 -13.234 -13.160 1.00 74.43 H new ATOM 0 HD11 ILE A 16 17.920 -11.704 -14.273 1.00 72.42 H new ATOM 0 HD12 ILE A 16 19.620 -12.228 -14.233 1.00 72.42 H new ATOM 0 HD13 ILE A 16 18.318 -13.438 -14.317 1.00 72.42 H new ATOM 280 N LYS A 17 19.625 -16.650 -10.657 1.00 74.33 N ATOM 281 CA LYS A 17 20.423 -17.655 -9.966 1.00 23.23 C ATOM 282 C LYS A 17 20.739 -18.829 -10.888 1.00 12.42 C ATOM 283 O LYS A 17 21.757 -19.500 -10.728 1.00 44.31 O ATOM 284 CB LYS A 17 19.686 -18.155 -8.721 1.00 53.33 C ATOM 285 CG LYS A 17 19.425 -17.069 -7.692 1.00 51.30 C ATOM 286 CD LYS A 17 20.664 -16.779 -6.861 1.00 54.21 C ATOM 287 CE LYS A 17 20.300 -16.197 -5.503 1.00 64.34 C ATOM 288 NZ LYS A 17 20.061 -17.262 -4.490 1.00 55.12 N ATOM 0 H LYS A 17 18.694 -16.509 -10.265 1.00 74.33 H new ATOM 0 HA LYS A 17 21.362 -17.191 -9.663 1.00 23.23 H new ATOM 0 HB2 LYS A 17 18.735 -18.593 -9.024 1.00 53.33 H new ATOM 0 HB3 LYS A 17 20.270 -18.950 -8.258 1.00 53.33 H new ATOM 0 HG2 LYS A 17 19.103 -16.158 -8.197 1.00 51.30 H new ATOM 0 HG3 LYS A 17 18.610 -17.376 -7.037 1.00 51.30 H new ATOM 0 HD2 LYS A 17 21.234 -17.698 -6.723 1.00 54.21 H new ATOM 0 HD3 LYS A 17 21.308 -16.081 -7.397 1.00 54.21 H new ATOM 0 HE2 LYS A 17 21.103 -15.544 -5.161 1.00 64.34 H new ATOM 0 HE3 LYS A 17 19.406 -15.580 -5.600 1.00 64.34 H new ATOM 0 HZ1 LYS A 17 19.816 -16.825 -3.579 1.00 55.12 H new ATOM 0 HZ2 LYS A 17 19.278 -17.871 -4.804 1.00 55.12 H new ATOM 0 HZ3 LYS A 17 20.922 -17.835 -4.379 1.00 55.12 H new ATOM 302 N GLY A 18 19.858 -19.069 -11.854 1.00 61.55 N ATOM 303 CA GLY A 18 20.062 -20.161 -12.789 1.00 31.35 C ATOM 304 C GLY A 18 20.835 -19.734 -14.021 1.00 15.35 C ATOM 305 O GLY A 18 21.500 -20.549 -14.659 1.00 75.54 O ATOM 0 H GLY A 18 19.007 -18.527 -12.006 1.00 61.55 H new ATOM 0 HA2 GLY A 18 20.598 -20.968 -12.289 1.00 31.35 H new ATOM 0 HA3 GLY A 18 19.094 -20.561 -13.092 1.00 31.35 H new ATOM 309 N PHE A 19 20.746 -18.451 -14.357 1.00 23.12 N ATOM 310 CA PHE A 19 21.441 -17.917 -15.523 1.00 13.25 C ATOM 311 C PHE A 19 22.912 -17.663 -15.210 1.00 4.42 C ATOM 312 O PHE A 19 23.762 -17.696 -16.099 1.00 0.31 O ATOM 313 CB PHE A 19 20.775 -16.620 -15.989 1.00 25.20 C ATOM 314 CG PHE A 19 20.548 -16.563 -17.473 1.00 24.14 C ATOM 315 CD1 PHE A 19 19.493 -17.249 -18.052 1.00 65.13 C ATOM 316 CD2 PHE A 19 21.390 -15.824 -18.288 1.00 4.44 C ATOM 317 CE1 PHE A 19 19.281 -17.198 -19.417 1.00 64.33 C ATOM 318 CE2 PHE A 19 21.183 -15.769 -19.653 1.00 1.31 C ATOM 319 CZ PHE A 19 20.128 -16.458 -20.219 1.00 1.14 C ATOM 0 H PHE A 19 20.200 -17.762 -13.839 1.00 23.12 H new ATOM 0 HA PHE A 19 21.381 -18.656 -16.322 1.00 13.25 H new ATOM 0 HB2 PHE A 19 19.818 -16.508 -15.478 1.00 25.20 H new ATOM 0 HB3 PHE A 19 21.396 -15.775 -15.692 1.00 25.20 H new ATOM 0 HD1 PHE A 19 18.829 -17.830 -17.430 1.00 65.13 H new ATOM 0 HD2 PHE A 19 22.218 -15.285 -17.851 1.00 4.44 H new ATOM 0 HE1 PHE A 19 18.454 -17.736 -19.856 1.00 64.33 H new ATOM 0 HE2 PHE A 19 21.846 -15.188 -20.277 1.00 1.31 H new ATOM 0 HZ PHE A 19 19.966 -16.418 -21.286 1.00 1.14 H new