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 2.005 -1.459 -3.177 1.00 74.24 N ATOM 24 CA LYS A 2 2.026 -2.732 -3.889 1.00 54.52 C ATOM 25 C LYS A 2 3.380 -3.416 -3.740 1.00 24.44 C ATOM 26 O LYS A 2 3.459 -4.574 -3.329 1.00 32.04 O ATOM 27 CB LYS A 2 1.712 -2.515 -5.372 1.00 24.45 C ATOM 28 CG LYS A 2 0.231 -2.589 -5.697 1.00 73.12 C ATOM 29 CD LYS A 2 -0.154 -1.589 -6.774 1.00 40.51 C ATOM 30 CE LYS A 2 -1.497 -1.932 -7.400 1.00 30.11 C ATOM 31 NZ LYS A 2 -1.480 -1.759 -8.879 1.00 32.41 N ATOM 0 HA LYS A 2 1.263 -3.377 -3.453 1.00 54.52 H new ATOM 0 HB2 LYS A 2 2.094 -1.541 -5.677 1.00 24.45 H new ATOM 0 HB3 LYS A 2 2.242 -3.264 -5.960 1.00 24.45 H new ATOM 0 HG2 LYS A 2 -0.020 -3.597 -6.028 1.00 73.12 H new ATOM 0 HG3 LYS A 2 -0.350 -2.396 -4.795 1.00 73.12 H new ATOM 0 HD2 LYS A 2 -0.197 -0.588 -6.344 1.00 40.51 H new ATOM 0 HD3 LYS A 2 0.615 -1.571 -7.547 1.00 40.51 H new ATOM 0 HE2 LYS A 2 -1.758 -2.962 -7.158 1.00 30.11 H new ATOM 0 HE3 LYS A 2 -2.271 -1.297 -6.969 1.00 30.11 H new ATOM 0 HZ1 LYS A 2 -2.413 -2.003 -9.268 1.00 32.41 H new ATOM 0 HZ2 LYS A 2 -1.256 -0.770 -9.110 1.00 32.41 H new ATOM 0 HZ3 LYS A 2 -0.759 -2.383 -9.293 1.00 32.41 H new ATOM 45 N TRP A 3 4.443 -2.694 -4.074 1.00 42.22 N ATOM 46 CA TRP A 3 5.795 -3.232 -3.975 1.00 61.33 C ATOM 47 C TRP A 3 5.916 -4.545 -4.742 1.00 52.41 C ATOM 48 O TRP A 3 6.398 -5.543 -4.210 1.00 22.31 O ATOM 49 CB TRP A 3 6.175 -3.447 -2.509 1.00 75.22 C ATOM 50 CG TRP A 3 6.431 -2.170 -1.769 1.00 13.35 C ATOM 51 CD1 TRP A 3 6.917 -1.004 -2.289 1.00 35.14 C ATOM 52 CD2 TRP A 3 6.216 -1.930 -0.373 1.00 60.24 C ATOM 53 NE1 TRP A 3 7.017 -0.054 -1.301 1.00 31.33 N ATOM 54 CE2 TRP A 3 6.592 -0.597 -0.117 1.00 24.22 C ATOM 55 CE3 TRP A 3 5.741 -2.711 0.684 1.00 54.05 C ATOM 56 CZ2 TRP A 3 6.509 -0.032 1.153 1.00 55.44 C ATOM 57 CZ3 TRP A 3 5.658 -2.148 1.943 1.00 62.21 C ATOM 58 CH2 TRP A 3 6.040 -0.819 2.169 1.00 53.01 C ATOM 0 H TRP A 3 4.395 -1.734 -4.416 1.00 42.22 H new ATOM 0 HA TRP A 3 6.480 -2.509 -4.418 1.00 61.33 H new ATOM 0 HB2 TRP A 3 5.375 -3.994 -2.010 1.00 75.22 H new ATOM 0 HB3 TRP A 3 7.067 -4.072 -2.460 1.00 75.22 H new ATOM 0 HD1 TRP A 3 7.183 -0.851 -3.324 1.00 35.14 H new ATOM 0 HE1 TRP A 3 7.353 0.901 -1.428 1.00 31.33 H new ATOM 0 HE3 TRP A 3 5.444 -3.736 0.520 1.00 54.05 H new ATOM 0 HZ2 TRP A 3 6.805 0.992 1.330 1.00 55.44 H new ATOM 0 HZ3 TRP A 3 5.292 -2.743 2.767 1.00 62.21 H new ATOM 0 HH2 TRP A 3 5.963 -0.408 3.165 1.00 53.01 H new ATOM 69 N GLY A 4 5.474 -4.535 -5.996 1.00 64.24 N ATOM 70 CA GLY A 4 5.542 -5.731 -6.816 1.00 25.13 C ATOM 71 C GLY A 4 6.816 -5.801 -7.635 1.00 53.22 C ATOM 72 O GLY A 4 6.893 -6.547 -8.611 1.00 63.01 O ATOM 0 H GLY A 4 5.070 -3.721 -6.459 1.00 64.24 H new ATOM 0 HA2 GLY A 4 5.476 -6.611 -6.176 1.00 25.13 H new ATOM 0 HA3 GLY A 4 4.682 -5.759 -7.485 1.00 25.13 H new ATOM 76 N TRP A 5 7.815 -5.021 -7.240 1.00 1.14 N ATOM 77 CA TRP A 5 9.091 -4.996 -7.946 1.00 71.21 C ATOM 78 C TRP A 5 9.959 -6.183 -7.543 1.00 62.15 C ATOM 79 O TRP A 5 10.348 -6.995 -8.385 1.00 13.52 O ATOM 80 CB TRP A 5 9.830 -3.688 -7.661 1.00 10.20 C ATOM 81 CG TRP A 5 9.004 -2.467 -7.934 1.00 60.32 C ATOM 82 CD1 TRP A 5 7.917 -2.381 -8.756 1.00 14.31 C ATOM 83 CD2 TRP A 5 9.200 -1.159 -7.386 1.00 64.31 C ATOM 84 NE1 TRP A 5 7.425 -1.097 -8.752 1.00 22.54 N ATOM 85 CE2 TRP A 5 8.195 -0.329 -7.919 1.00 34.25 C ATOM 86 CE3 TRP A 5 10.126 -0.609 -6.496 1.00 25.01 C ATOM 87 CZ2 TRP A 5 8.092 1.020 -7.590 1.00 20.11 C ATOM 88 CZ3 TRP A 5 10.024 0.730 -6.171 1.00 55.11 C ATOM 89 CH2 TRP A 5 9.012 1.532 -6.716 1.00 41.31 C ATOM 0 H TRP A 5 7.767 -4.397 -6.434 1.00 1.14 H new ATOM 0 HA TRP A 5 8.888 -5.064 -9.015 1.00 71.21 H new ATOM 0 HB2 TRP A 5 10.147 -3.678 -6.618 1.00 10.20 H new ATOM 0 HB3 TRP A 5 10.734 -3.650 -8.269 1.00 10.20 H new ATOM 0 HD1 TRP A 5 7.504 -3.201 -9.325 1.00 14.31 H new ATOM 0 HE1 TRP A 5 6.618 -0.770 -9.283 1.00 22.54 H new ATOM 0 HE3 TRP A 5 10.908 -1.220 -6.070 1.00 25.01 H new ATOM 0 HZ2 TRP A 5 7.314 1.640 -8.010 1.00 20.11 H new ATOM 0 HZ3 TRP A 5 10.736 1.166 -5.486 1.00 55.11 H new ATOM 0 HH2 TRP A 5 8.957 2.575 -6.441 1.00 41.31 H new ATOM 100 N LEU A 6 10.260 -6.279 -6.253 1.00 64.43 N ATOM 101 CA LEU A 6 11.083 -7.369 -5.739 1.00 3.40 C ATOM 102 C LEU A 6 10.394 -8.714 -5.940 1.00 75.12 C ATOM 103 O LEU A 6 11.051 -9.747 -6.063 1.00 35.40 O ATOM 104 CB LEU A 6 11.381 -7.152 -4.254 1.00 72.12 C ATOM 105 CG LEU A 6 10.167 -7.119 -3.324 1.00 44.24 C ATOM 106 CD1 LEU A 6 10.068 -8.411 -2.529 1.00 65.44 C ATOM 107 CD2 LEU A 6 10.244 -5.920 -2.390 1.00 23.31 C ATOM 0 H LEU A 6 9.947 -5.616 -5.544 1.00 64.43 H new ATOM 0 HA LEU A 6 12.021 -7.376 -6.295 1.00 3.40 H new ATOM 0 HB2 LEU A 6 12.049 -7.945 -3.918 1.00 72.12 H new ATOM 0 HB3 LEU A 6 11.922 -6.212 -4.146 1.00 72.12 H new ATOM 0 HG LEU A 6 9.269 -7.023 -3.934 1.00 44.24 H new ATOM 0 HD11 LEU A 6 9.198 -8.369 -1.873 1.00 65.44 H new ATOM 0 HD12 LEU A 6 9.965 -9.253 -3.214 1.00 65.44 H new ATOM 0 HD13 LEU A 6 10.969 -8.539 -1.929 1.00 65.44 H new ATOM 0 HD21 LEU A 6 9.372 -5.912 -1.735 1.00 23.31 H new ATOM 0 HD22 LEU A 6 11.150 -5.986 -1.787 1.00 23.31 H new ATOM 0 HD23 LEU A 6 10.265 -5.002 -2.977 1.00 23.31 H new ATOM 119 N ALA A 7 9.065 -8.693 -5.975 1.00 1.21 N ATOM 120 CA ALA A 7 8.286 -9.910 -6.166 1.00 24.13 C ATOM 121 C ALA A 7 8.494 -10.481 -7.564 1.00 60.13 C ATOM 122 O ALA A 7 8.411 -11.692 -7.769 1.00 73.11 O ATOM 123 CB ALA A 7 6.810 -9.636 -5.919 1.00 62.31 C ATOM 0 H ALA A 7 8.506 -7.846 -5.873 1.00 1.21 H new ATOM 0 HA ALA A 7 8.632 -10.651 -5.445 1.00 24.13 H new ATOM 0 HB1 ALA A 7 6.240 -10.554 -6.065 1.00 62.31 H new ATOM 0 HB2 ALA A 7 6.672 -9.282 -4.897 1.00 62.31 H new ATOM 0 HB3 ALA A 7 6.459 -8.876 -6.617 1.00 62.31 H new ATOM 129 N TRP A 8 8.764 -9.602 -8.523 1.00 33.23 N ATOM 130 CA TRP A 8 8.982 -10.020 -9.903 1.00 4.10 C ATOM 131 C TRP A 8 10.457 -10.314 -10.155 1.00 71.44 C ATOM 132 O TRP A 8 10.800 -11.115 -11.025 1.00 60.23 O ATOM 133 CB TRP A 8 8.493 -8.939 -10.868 1.00 71.02 C ATOM 134 CG TRP A 8 7.014 -8.982 -11.108 1.00 21.22 C ATOM 135 CD1 TRP A 8 6.033 -9.068 -10.162 1.00 33.30 C ATOM 136 CD2 TRP A 8 6.350 -8.943 -12.376 1.00 31.14 C ATOM 137 NE1 TRP A 8 4.798 -9.085 -10.765 1.00 63.24 N ATOM 138 CE2 TRP A 8 4.966 -9.009 -12.123 1.00 14.42 C ATOM 139 CE3 TRP A 8 6.789 -8.857 -13.699 1.00 64.12 C ATOM 140 CZ2 TRP A 8 4.021 -8.992 -13.145 1.00 51.04 C ATOM 141 CZ3 TRP A 8 5.851 -8.841 -14.713 1.00 75.01 C ATOM 142 CH2 TRP A 8 4.479 -8.907 -14.432 1.00 64.30 C ATOM 0 H TRP A 8 8.837 -8.596 -8.370 1.00 33.23 H new ATOM 0 HA TRP A 8 8.413 -10.934 -10.074 1.00 4.10 H new ATOM 0 HB2 TRP A 8 8.761 -7.960 -10.471 1.00 71.02 H new ATOM 0 HB3 TRP A 8 9.012 -9.050 -11.820 1.00 71.02 H new ATOM 0 HD1 TRP A 8 6.203 -9.116 -9.096 1.00 33.30 H new ATOM 0 HE1 TRP A 8 3.902 -9.144 -10.281 1.00 63.24 H new ATOM 0 HE3 TRP A 8 7.844 -8.804 -13.925 1.00 64.12 H new ATOM 0 HZ2 TRP A 8 2.964 -9.044 -12.930 1.00 51.04 H new ATOM 0 HZ3 TRP A 8 6.180 -8.777 -15.740 1.00 75.01 H new ATOM 0 HH2 TRP A 8 3.770 -8.890 -15.247 1.00 64.30 H new ATOM 153 N VAL A 9 11.326 -9.662 -9.389 1.00 71.44 N ATOM 154 CA VAL A 9 12.764 -9.856 -9.530 1.00 2.03 C ATOM 155 C VAL A 9 13.232 -11.082 -8.754 1.00 30.12 C ATOM 156 O VAL A 9 14.251 -11.688 -9.086 1.00 2.24 O ATOM 157 CB VAL A 9 13.547 -8.623 -9.040 1.00 52.01 C ATOM 158 CG1 VAL A 9 15.045 -8.856 -9.168 1.00 55.52 C ATOM 159 CG2 VAL A 9 13.124 -7.383 -9.813 1.00 14.35 C ATOM 0 H VAL A 9 11.059 -8.995 -8.665 1.00 71.44 H new ATOM 0 HA VAL A 9 12.961 -10.005 -10.592 1.00 2.03 H new ATOM 0 HB VAL A 9 13.318 -8.463 -7.987 1.00 52.01 H new ATOM 0 HG11 VAL A 9 15.582 -7.974 -8.817 1.00 55.52 H new ATOM 0 HG12 VAL A 9 15.332 -9.719 -8.567 1.00 55.52 H new ATOM 0 HG13 VAL A 9 15.296 -9.042 -10.212 1.00 55.52 H new ATOM 0 HG21 VAL A 9 13.687 -6.521 -9.454 1.00 14.35 H new ATOM 0 HG22 VAL A 9 13.323 -7.530 -10.874 1.00 14.35 H new ATOM 0 HG23 VAL A 9 12.058 -7.208 -9.665 1.00 14.35 H new ATOM 169 N ASP A 10 12.480 -11.443 -7.720 1.00 4.04 N ATOM 170 CA ASP A 10 12.817 -12.599 -6.896 1.00 52.33 C ATOM 171 C ASP A 10 13.005 -13.843 -7.758 1.00 63.41 C ATOM 172 O ASP A 10 14.075 -14.452 -7.788 1.00 3.44 O ATOM 173 CB ASP A 10 11.724 -12.845 -5.855 1.00 23.13 C ATOM 174 CG ASP A 10 12.193 -12.550 -4.443 1.00 53.14 C ATOM 175 OD1 ASP A 10 13.335 -12.926 -4.106 1.00 70.11 O ATOM 176 OD2 ASP A 10 11.417 -11.942 -3.676 1.00 45.25 O ATOM 0 H ASP A 10 11.633 -10.952 -7.432 1.00 4.04 H new ATOM 0 HA ASP A 10 13.756 -12.389 -6.383 1.00 52.33 H new ATOM 0 HB2 ASP A 10 10.860 -12.222 -6.085 1.00 23.13 H new ATOM 0 HB3 ASP A 10 11.395 -13.882 -5.916 1.00 23.13 H new ATOM 181 N PRO A 11 11.942 -14.233 -8.476 1.00 75.11 N ATOM 182 CA PRO A 11 11.965 -15.409 -9.351 1.00 52.12 C ATOM 183 C PRO A 11 12.841 -15.199 -10.581 1.00 41.33 C ATOM 184 O PRO A 11 13.271 -16.159 -11.220 1.00 55.33 O ATOM 185 CB PRO A 11 10.499 -15.575 -9.761 1.00 23.33 C ATOM 186 CG PRO A 11 9.913 -14.211 -9.635 1.00 25.45 C ATOM 187 CD PRO A 11 10.634 -13.556 -8.489 1.00 42.53 C ATOM 0 HA PRO A 11 12.383 -16.282 -8.850 1.00 52.12 H new ATOM 0 HB2 PRO A 11 10.413 -15.950 -10.781 1.00 23.33 H new ATOM 0 HB3 PRO A 11 9.986 -16.288 -9.115 1.00 23.33 H new ATOM 0 HG2 PRO A 11 10.045 -13.643 -10.556 1.00 25.45 H new ATOM 0 HG3 PRO A 11 8.841 -14.263 -9.444 1.00 25.45 H new ATOM 0 HD2 PRO A 11 10.739 -12.482 -8.642 1.00 42.53 H new ATOM 0 HD3 PRO A 11 10.101 -13.693 -7.548 1.00 42.53 H new ATOM 195 N ALA A 12 13.103 -13.937 -10.907 1.00 72.11 N ATOM 196 CA ALA A 12 13.930 -13.602 -12.059 1.00 42.43 C ATOM 197 C ALA A 12 15.399 -13.908 -11.788 1.00 61.33 C ATOM 198 O ALA A 12 16.000 -14.753 -12.453 1.00 11.20 O ATOM 199 CB ALA A 12 13.754 -12.136 -12.427 1.00 1.34 C ATOM 0 H ALA A 12 12.754 -13.130 -10.389 1.00 72.11 H new ATOM 0 HA ALA A 12 13.606 -14.218 -12.898 1.00 42.43 H new ATOM 0 HB1 ALA A 12 14.378 -11.900 -13.289 1.00 1.34 H new ATOM 0 HB2 ALA A 12 12.709 -11.945 -12.672 1.00 1.34 H new ATOM 0 HB3 ALA A 12 14.049 -11.511 -11.584 1.00 1.34 H new ATOM 205 N TYR A 13 15.972 -13.217 -10.809 1.00 71.12 N ATOM 206 CA TYR A 13 17.372 -13.414 -10.453 1.00 0.43 C ATOM 207 C TYR A 13 17.662 -14.885 -10.174 1.00 32.24 C ATOM 208 O TYR A 13 18.698 -15.412 -10.577 1.00 2.32 O ATOM 209 CB TYR A 13 17.731 -12.570 -9.228 1.00 64.41 C ATOM 210 CG TYR A 13 19.159 -12.071 -9.234 1.00 74.23 C ATOM 211 CD1 TYR A 13 20.186 -12.839 -8.700 1.00 20.02 C ATOM 212 CD2 TYR A 13 19.480 -10.832 -9.774 1.00 13.34 C ATOM 213 CE1 TYR A 13 21.491 -12.387 -8.703 1.00 4.14 C ATOM 214 CE2 TYR A 13 20.782 -10.372 -9.782 1.00 24.20 C ATOM 215 CZ TYR A 13 21.785 -11.153 -9.245 1.00 74.12 C ATOM 216 OH TYR A 13 23.083 -10.698 -9.250 1.00 63.34 O ATOM 0 H TYR A 13 15.489 -12.516 -10.248 1.00 71.12 H new ATOM 0 HA TYR A 13 17.984 -13.097 -11.297 1.00 0.43 H new ATOM 0 HB2 TYR A 13 17.056 -11.715 -9.176 1.00 64.41 H new ATOM 0 HB3 TYR A 13 17.566 -13.162 -8.328 1.00 64.41 H new ATOM 0 HD1 TYR A 13 19.960 -13.806 -8.275 1.00 20.02 H new ATOM 0 HD2 TYR A 13 18.698 -10.218 -10.195 1.00 13.34 H new ATOM 0 HE1 TYR A 13 22.277 -12.997 -8.283 1.00 4.14 H new ATOM 0 HE2 TYR A 13 21.014 -9.406 -10.206 1.00 24.20 H new ATOM 0 HH TYR A 13 23.118 -9.813 -9.669 1.00 63.34 H new ATOM 226 N GLU A 14 16.737 -15.543 -9.481 1.00 51.31 N ATOM 227 CA GLU A 14 16.893 -16.954 -9.148 1.00 13.34 C ATOM 228 C GLU A 14 16.969 -17.806 -10.411 1.00 61.10 C ATOM 229 O GLU A 14 17.578 -18.876 -10.416 1.00 23.15 O ATOM 230 CB GLU A 14 15.730 -17.425 -8.271 1.00 4.21 C ATOM 231 CG GLU A 14 15.779 -16.882 -6.853 1.00 21.04 C ATOM 232 CD GLU A 14 14.485 -17.111 -6.096 1.00 23.35 C ATOM 233 OE1 GLU A 14 13.784 -18.097 -6.403 1.00 71.42 O ATOM 234 OE2 GLU A 14 14.175 -16.304 -5.195 1.00 12.23 O ATOM 0 H GLU A 14 15.873 -15.122 -9.140 1.00 51.31 H new ATOM 0 HA GLU A 14 17.826 -17.070 -8.596 1.00 13.34 H new ATOM 0 HB2 GLU A 14 14.791 -17.123 -8.735 1.00 4.21 H new ATOM 0 HB3 GLU A 14 15.732 -18.514 -8.234 1.00 4.21 H new ATOM 0 HG2 GLU A 14 16.600 -17.356 -6.314 1.00 21.04 H new ATOM 0 HG3 GLU A 14 15.993 -15.814 -6.884 1.00 21.04 H new ATOM 241 N PHE A 15 16.346 -17.324 -11.481 1.00 61.34 N ATOM 242 CA PHE A 15 16.342 -18.042 -12.751 1.00 15.21 C ATOM 243 C PHE A 15 17.739 -18.074 -13.363 1.00 0.53 C ATOM 244 O PHE A 15 18.201 -19.116 -13.828 1.00 54.24 O ATOM 245 CB PHE A 15 15.360 -17.389 -13.726 1.00 41.15 C ATOM 246 CG PHE A 15 14.559 -18.379 -14.523 1.00 15.43 C ATOM 247 CD1 PHE A 15 13.783 -19.334 -13.886 1.00 61.20 C ATOM 248 CD2 PHE A 15 14.581 -18.354 -15.908 1.00 10.31 C ATOM 249 CE1 PHE A 15 13.044 -20.246 -14.616 1.00 30.23 C ATOM 250 CE2 PHE A 15 13.844 -19.263 -16.643 1.00 13.23 C ATOM 251 CZ PHE A 15 13.075 -20.211 -15.996 1.00 3.00 C ATOM 0 H PHE A 15 15.838 -16.440 -11.495 1.00 61.34 H new ATOM 0 HA PHE A 15 16.026 -19.067 -12.559 1.00 15.21 H new ATOM 0 HB2 PHE A 15 14.678 -16.748 -13.167 1.00 41.15 H new ATOM 0 HB3 PHE A 15 15.913 -16.746 -14.411 1.00 41.15 H new ATOM 0 HD1 PHE A 15 13.755 -19.366 -12.807 1.00 61.20 H new ATOM 0 HD2 PHE A 15 15.181 -17.616 -16.419 1.00 10.31 H new ATOM 0 HE1 PHE A 15 12.443 -20.985 -14.107 1.00 30.23 H new ATOM 0 HE2 PHE A 15 13.869 -19.232 -17.722 1.00 13.23 H new ATOM 0 HZ PHE A 15 12.499 -20.923 -16.568 1.00 3.00 H new ATOM 261 N ILE A 16 18.406 -16.925 -13.358 1.00 44.42 N ATOM 262 CA ILE A 16 19.751 -16.821 -13.912 1.00 12.51 C ATOM 263 C ILE A 16 20.741 -17.661 -13.112 1.00 41.45 C ATOM 264 O ILE A 16 21.767 -18.097 -13.636 1.00 14.14 O ATOM 265 CB ILE A 16 20.237 -15.360 -13.937 1.00 45.45 C ATOM 266 CG1 ILE A 16 19.281 -14.495 -14.761 1.00 11.20 C ATOM 267 CG2 ILE A 16 21.649 -15.281 -14.500 1.00 73.34 C ATOM 268 CD1 ILE A 16 18.287 -13.725 -13.920 1.00 53.22 C ATOM 0 H ILE A 16 18.038 -16.053 -12.977 1.00 44.42 H new ATOM 0 HA ILE A 16 19.702 -17.197 -14.934 1.00 12.51 H new ATOM 0 HB ILE A 16 20.252 -14.980 -12.915 1.00 45.45 H new ATOM 0 HG12 ILE A 16 19.862 -13.792 -15.357 1.00 11.20 H new ATOM 0 HG13 ILE A 16 18.738 -15.132 -15.459 1.00 11.20 H new ATOM 0 HG21 ILE A 16 21.979 -14.242 -14.511 1.00 73.34 H new ATOM 0 HG22 ILE A 16 22.323 -15.869 -13.876 1.00 73.34 H new ATOM 0 HG23 ILE A 16 21.658 -15.676 -15.516 1.00 73.34 H new ATOM 0 HD11 ILE A 16 17.642 -13.134 -14.570 1.00 53.22 H new ATOM 0 HD12 ILE A 16 17.680 -14.423 -13.344 1.00 53.22 H new ATOM 0 HD13 ILE A 16 18.822 -13.062 -13.240 1.00 53.22 H new ATOM 280 N LYS A 17 20.427 -17.885 -11.841 1.00 73.43 N ATOM 281 CA LYS A 17 21.286 -18.676 -10.968 1.00 62.24 C ATOM 282 C LYS A 17 21.429 -20.102 -11.491 1.00 54.03 C ATOM 283 O LYS A 17 22.426 -20.773 -11.228 1.00 74.25 O ATOM 284 CB LYS A 17 20.722 -18.697 -9.546 1.00 22.31 C ATOM 285 CG LYS A 17 20.688 -17.330 -8.885 1.00 33.21 C ATOM 286 CD LYS A 17 21.939 -17.078 -8.061 1.00 10.34 C ATOM 287 CE LYS A 17 22.434 -15.648 -8.222 1.00 34.43 C ATOM 288 NZ LYS A 17 23.489 -15.541 -9.267 1.00 20.23 N ATOM 0 H LYS A 17 19.583 -17.530 -11.392 1.00 73.43 H new ATOM 0 HA LYS A 17 22.272 -18.213 -10.954 1.00 62.24 H new ATOM 0 HB2 LYS A 17 19.711 -19.104 -9.571 1.00 22.31 H new ATOM 0 HB3 LYS A 17 21.323 -19.372 -8.936 1.00 22.31 H new ATOM 0 HG2 LYS A 17 20.592 -16.558 -9.648 1.00 33.21 H new ATOM 0 HG3 LYS A 17 19.809 -17.256 -8.245 1.00 33.21 H new ATOM 0 HD2 LYS A 17 21.729 -17.275 -7.010 1.00 10.34 H new ATOM 0 HD3 LYS A 17 22.723 -17.772 -8.366 1.00 10.34 H new ATOM 0 HE2 LYS A 17 21.597 -15.001 -8.484 1.00 34.43 H new ATOM 0 HE3 LYS A 17 22.828 -15.291 -7.270 1.00 34.43 H new ATOM 0 HZ1 LYS A 17 23.800 -14.552 -9.346 1.00 20.23 H new ATOM 0 HZ2 LYS A 17 24.299 -16.139 -9.005 1.00 20.23 H new ATOM 0 HZ3 LYS A 17 23.106 -15.858 -10.181 1.00 20.23 H new ATOM 302 N GLY A 18 20.425 -20.558 -12.235 1.00 31.13 N ATOM 303 CA GLY A 18 20.459 -21.901 -12.784 1.00 1.02 C ATOM 304 C GLY A 18 20.606 -21.907 -14.292 1.00 50.15 C ATOM 305 O GLY A 18 21.354 -22.712 -14.848 1.00 31.15 O ATOM 0 H GLY A 18 19.589 -20.021 -12.467 1.00 31.13 H new ATOM 0 HA2 GLY A 18 21.288 -22.451 -12.339 1.00 1.02 H new ATOM 0 HA3 GLY A 18 19.544 -22.426 -12.509 1.00 1.02 H new ATOM 309 N PHE A 19 19.889 -21.008 -14.959 1.00 3.23 N ATOM 310 CA PHE A 19 19.941 -20.914 -16.413 1.00 21.10 C ATOM 311 C PHE A 19 21.255 -20.288 -16.871 1.00 51.02 C ATOM 312 O PHE A 19 21.810 -20.667 -17.901 1.00 62.54 O ATOM 313 CB PHE A 19 18.761 -20.091 -16.935 1.00 5.14 C ATOM 314 CG PHE A 19 17.705 -20.918 -17.610 1.00 22.11 C ATOM 315 CD1 PHE A 19 16.800 -21.654 -16.862 1.00 62.44 C ATOM 316 CD2 PHE A 19 17.617 -20.959 -18.992 1.00 10.00 C ATOM 317 CE1 PHE A 19 15.828 -22.417 -17.481 1.00 52.15 C ATOM 318 CE2 PHE A 19 16.646 -21.719 -19.617 1.00 24.53 C ATOM 319 CZ PHE A 19 15.750 -22.449 -18.860 1.00 40.42 C ATOM 0 H PHE A 19 19.265 -20.334 -14.515 1.00 3.23 H new ATOM 0 HA PHE A 19 19.879 -21.923 -16.820 1.00 21.10 H new ATOM 0 HB2 PHE A 19 18.310 -19.549 -16.104 1.00 5.14 H new ATOM 0 HB3 PHE A 19 19.131 -19.345 -17.638 1.00 5.14 H new ATOM 0 HD1 PHE A 19 16.855 -21.631 -15.784 1.00 62.44 H new ATOM 0 HD2 PHE A 19 18.315 -20.390 -19.588 1.00 10.00 H new ATOM 0 HE1 PHE A 19 15.130 -22.988 -16.887 1.00 52.15 H new ATOM 0 HE2 PHE A 19 16.588 -21.742 -20.695 1.00 24.53 H new ATOM 0 HZ PHE A 19 14.990 -23.044 -19.345 1.00 40.42 H new