USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 144 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.951 K(o=-0.95,f=-0.027) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 6.956 -2.758 -3.510 1.00 11.04 N ATOM 33 CA TRP A 3 6.980 -3.552 -4.733 1.00 24.33 C ATOM 34 C TRP A 3 7.893 -4.764 -4.577 1.00 2.41 C ATOM 35 O TRP A 3 7.703 -5.786 -5.236 1.00 34.24 O ATOM 36 CB TRP A 3 7.445 -2.696 -5.912 1.00 21.20 C ATOM 37 CG TRP A 3 8.797 -2.083 -5.705 1.00 22.53 C ATOM 38 CD1 TRP A 3 9.065 -0.804 -5.309 1.00 63.05 C ATOM 39 CD2 TRP A 3 10.065 -2.724 -5.884 1.00 71.12 C ATOM 40 NE1 TRP A 3 10.424 -0.611 -5.232 1.00 55.34 N ATOM 41 CE2 TRP A 3 11.059 -1.774 -5.579 1.00 51.42 C ATOM 42 CE3 TRP A 3 10.457 -4.008 -6.271 1.00 23.43 C ATOM 43 CZ2 TRP A 3 12.418 -2.069 -5.651 1.00 14.23 C ATOM 44 CZ3 TRP A 3 11.806 -4.300 -6.342 1.00 3.35 C ATOM 45 CH2 TRP A 3 12.773 -3.334 -6.032 1.00 43.01 C ATOM 0 HA TRP A 3 5.967 -3.906 -4.927 1.00 24.33 H new ATOM 0 HB2 TRP A 3 7.467 -3.311 -6.812 1.00 21.20 H new ATOM 0 HB3 TRP A 3 6.717 -1.903 -6.085 1.00 21.20 H new ATOM 0 HD1 TRP A 3 8.319 -0.054 -5.089 1.00 63.05 H new ATOM 0 HE1 TRP A 3 10.885 0.258 -4.960 1.00 55.34 H new ATOM 0 HE3 TRP A 3 9.719 -4.759 -6.510 1.00 23.43 H new ATOM 0 HZ2 TRP A 3 13.165 -1.326 -5.415 1.00 14.23 H new ATOM 0 HZ3 TRP A 3 12.120 -5.289 -6.641 1.00 3.35 H new ATOM 0 HH2 TRP A 3 13.819 -3.594 -6.095 1.00 43.01 H new ATOM 56 N LYS A 4 8.885 -4.643 -3.702 1.00 4.44 N ATOM 57 CA LYS A 4 9.828 -5.728 -3.458 1.00 33.24 C ATOM 58 C LYS A 4 9.098 -6.995 -3.023 1.00 13.14 C ATOM 59 O LYS A 4 9.462 -8.100 -3.423 1.00 3.14 O ATOM 60 CB LYS A 4 10.843 -5.319 -2.388 1.00 71.10 C ATOM 61 CG LYS A 4 12.040 -6.250 -2.298 1.00 42.53 C ATOM 62 CD LYS A 4 12.704 -6.174 -0.934 1.00 1.13 C ATOM 63 CE LYS A 4 14.135 -6.688 -0.981 1.00 33.34 C ATOM 64 NZ LYS A 4 15.086 -5.641 -1.447 1.00 75.41 N ATOM 0 H LYS A 4 9.057 -3.803 -3.149 1.00 4.44 H new ATOM 0 HA LYS A 4 10.355 -5.934 -4.390 1.00 33.24 H new ATOM 0 HB2 LYS A 4 11.194 -4.309 -2.599 1.00 71.10 H new ATOM 0 HB3 LYS A 4 10.344 -5.287 -1.419 1.00 71.10 H new ATOM 0 HG2 LYS A 4 11.721 -7.274 -2.492 1.00 42.53 H new ATOM 0 HG3 LYS A 4 12.763 -5.990 -3.071 1.00 42.53 H new ATOM 0 HD2 LYS A 4 12.698 -5.142 -0.582 1.00 1.13 H new ATOM 0 HD3 LYS A 4 12.130 -6.759 -0.216 1.00 1.13 H new ATOM 0 HE2 LYS A 4 14.430 -7.031 0.011 1.00 33.34 H new ATOM 0 HE3 LYS A 4 14.190 -7.550 -1.646 1.00 33.34 H new ATOM 0 HZ1 LYS A 4 16.050 -6.031 -1.465 1.00 75.41 H new ATOM 0 HZ2 LYS A 4 14.820 -5.331 -2.403 1.00 75.41 H new ATOM 0 HZ3 LYS A 4 15.053 -4.829 -0.798 1.00 75.41 H new ATOM 78 N GLU A 5 8.065 -6.826 -2.203 1.00 10.52 N ATOM 79 CA GLU A 5 7.284 -7.956 -1.715 1.00 62.41 C ATOM 80 C GLU A 5 6.331 -8.465 -2.793 1.00 2.20 C ATOM 81 O GLU A 5 5.968 -9.641 -2.812 1.00 1.00 O ATOM 82 CB GLU A 5 6.494 -7.559 -0.467 1.00 0.54 C ATOM 83 CG GLU A 5 7.366 -7.054 0.671 1.00 63.23 C ATOM 84 CD GLU A 5 6.695 -7.188 2.024 1.00 42.31 C ATOM 85 OE1 GLU A 5 5.447 -7.209 2.067 1.00 41.31 O ATOM 86 OE2 GLU A 5 7.417 -7.271 3.039 1.00 1.33 O ATOM 0 H GLU A 5 7.750 -5.917 -1.863 1.00 10.52 H new ATOM 0 HA GLU A 5 7.976 -8.758 -1.458 1.00 62.41 H new ATOM 0 HB2 GLU A 5 5.775 -6.784 -0.734 1.00 0.54 H new ATOM 0 HB3 GLU A 5 5.922 -8.420 -0.121 1.00 0.54 H new ATOM 0 HG2 GLU A 5 8.304 -7.609 0.678 1.00 63.23 H new ATOM 0 HG3 GLU A 5 7.616 -6.008 0.496 1.00 63.23 H new ATOM 93 N VAL A 6 5.929 -7.569 -3.689 1.00 60.33 N ATOM 94 CA VAL A 6 5.019 -7.926 -4.771 1.00 52.00 C ATOM 95 C VAL A 6 5.635 -8.982 -5.682 1.00 33.12 C ATOM 96 O VAL A 6 4.947 -9.887 -6.154 1.00 61.34 O ATOM 97 CB VAL A 6 4.640 -6.694 -5.615 1.00 34.34 C ATOM 98 CG1 VAL A 6 3.690 -7.087 -6.736 1.00 14.32 C ATOM 99 CG2 VAL A 6 4.024 -5.616 -4.736 1.00 33.24 C ATOM 0 H VAL A 6 6.219 -6.591 -3.687 1.00 60.33 H new ATOM 0 HA VAL A 6 4.119 -8.331 -4.307 1.00 52.00 H new ATOM 0 HB VAL A 6 5.547 -6.290 -6.065 1.00 34.34 H new ATOM 0 HG11 VAL A 6 3.433 -6.204 -7.322 1.00 14.32 H new ATOM 0 HG12 VAL A 6 4.172 -7.822 -7.380 1.00 14.32 H new ATOM 0 HG13 VAL A 6 2.783 -7.517 -6.311 1.00 14.32 H new ATOM 0 HG21 VAL A 6 3.762 -4.753 -5.348 1.00 33.24 H new ATOM 0 HG22 VAL A 6 3.126 -6.006 -4.256 1.00 33.24 H new ATOM 0 HG23 VAL A 6 4.741 -5.315 -3.973 1.00 33.24 H new ATOM 109 N VAL A 7 6.936 -8.860 -5.924 1.00 60.53 N ATOM 110 CA VAL A 7 7.646 -9.806 -6.778 1.00 3.45 C ATOM 111 C VAL A 7 7.612 -11.211 -6.188 1.00 62.10 C ATOM 112 O VAL A 7 7.691 -12.201 -6.915 1.00 35.11 O ATOM 113 CB VAL A 7 9.113 -9.383 -6.984 1.00 51.20 C ATOM 114 CG1 VAL A 7 9.790 -10.285 -8.004 1.00 63.12 C ATOM 115 CG2 VAL A 7 9.191 -7.926 -7.414 1.00 4.45 C ATOM 0 H VAL A 7 7.520 -8.116 -5.541 1.00 60.53 H new ATOM 0 HA VAL A 7 7.137 -9.807 -7.742 1.00 3.45 H new ATOM 0 HB VAL A 7 9.640 -9.487 -6.036 1.00 51.20 H new ATOM 0 HG11 VAL A 7 10.825 -9.971 -8.137 1.00 63.12 H new ATOM 0 HG12 VAL A 7 9.766 -11.316 -7.651 1.00 63.12 H new ATOM 0 HG13 VAL A 7 9.265 -10.215 -8.957 1.00 63.12 H new ATOM 0 HG21 VAL A 7 10.234 -7.644 -7.555 1.00 4.45 H new ATOM 0 HG22 VAL A 7 8.649 -7.794 -8.351 1.00 4.45 H new ATOM 0 HG23 VAL A 7 8.745 -7.295 -6.645 1.00 4.45 H new ATOM 125 N GLN A 8 7.494 -11.290 -4.867 1.00 4.15 N ATOM 126 CA GLN A 8 7.450 -12.575 -4.179 1.00 61.23 C ATOM 127 C GLN A 8 6.334 -13.452 -4.737 1.00 31.41 C ATOM 128 O GLN A 8 6.403 -14.679 -4.670 1.00 2.22 O ATOM 129 CB GLN A 8 7.250 -12.368 -2.677 1.00 54.42 C ATOM 130 CG GLN A 8 7.372 -13.646 -1.865 1.00 22.45 C ATOM 131 CD GLN A 8 6.711 -13.539 -0.504 1.00 63.34 C ATOM 132 OE1 GLN A 8 7.250 -12.920 0.414 1.00 64.44 O ATOM 133 NE2 GLN A 8 5.537 -14.143 -0.368 1.00 35.04 N ATOM 0 H GLN A 8 7.427 -10.479 -4.251 1.00 4.15 H new ATOM 0 HA GLN A 8 8.402 -13.080 -4.344 1.00 61.23 H new ATOM 0 HB2 GLN A 8 7.984 -11.647 -2.317 1.00 54.42 H new ATOM 0 HB3 GLN A 8 6.266 -11.932 -2.507 1.00 54.42 H new ATOM 0 HG2 GLN A 8 6.921 -14.469 -2.420 1.00 22.45 H new ATOM 0 HG3 GLN A 8 8.426 -13.890 -1.734 1.00 22.45 H new ATOM 0 HE21 GLN A 8 5.127 -14.645 -1.156 1.00 35.04 H new ATOM 0 HE22 GLN A 8 5.044 -14.105 0.524 1.00 35.04 H new ATOM 142 N ASN A 9 5.306 -12.815 -5.287 1.00 14.33 N ATOM 143 CA ASN A 9 4.174 -13.537 -5.855 1.00 74.52 C ATOM 144 C ASN A 9 4.457 -13.944 -7.298 1.00 52.43 C ATOM 145 O ASN A 9 3.900 -14.919 -7.800 1.00 64.23 O ATOM 146 CB ASN A 9 2.910 -12.677 -5.794 1.00 71.04 C ATOM 147 CG ASN A 9 2.458 -12.413 -4.371 1.00 61.20 C ATOM 148 OD1 ASN A 9 1.928 -13.300 -3.702 1.00 23.24 O ATOM 149 ND2 ASN A 9 2.666 -11.188 -3.902 1.00 31.30 N ATOM 0 H ASN A 9 5.234 -11.800 -5.351 1.00 14.33 H new ATOM 0 HA ASN A 9 4.019 -14.440 -5.265 1.00 74.52 H new ATOM 0 HB2 ASN A 9 3.096 -11.727 -6.295 1.00 71.04 H new ATOM 0 HB3 ASN A 9 2.109 -13.175 -6.340 1.00 71.04 H new ATOM 0 HD21 ASN A 9 2.383 -10.951 -2.951 1.00 31.30 H new ATOM 0 HD22 ASN A 9 3.109 -10.484 -4.493 1.00 31.30 H new ATOM 156 N GLY A 10 5.327 -13.187 -7.960 1.00 64.44 N ATOM 157 CA GLY A 10 5.670 -13.484 -9.339 1.00 21.51 C ATOM 158 C GLY A 10 6.812 -14.475 -9.452 1.00 74.40 C ATOM 159 O GLY A 10 6.899 -15.222 -10.427 1.00 12.25 O ATOM 0 H GLY A 10 5.800 -12.374 -7.566 1.00 64.44 H new ATOM 0 HA2 GLY A 10 4.794 -13.884 -9.850 1.00 21.51 H new ATOM 0 HA3 GLY A 10 5.943 -12.560 -9.849 1.00 21.51 H new ATOM 163 N GLN A 11 7.689 -14.481 -8.454 1.00 21.32 N ATOM 164 CA GLN A 11 8.832 -15.387 -8.447 1.00 40.45 C ATOM 165 C GLN A 11 8.454 -16.737 -7.847 1.00 11.40 C ATOM 166 O GLN A 11 8.939 -17.781 -8.284 1.00 52.10 O ATOM 167 CB GLN A 11 9.992 -14.772 -7.662 1.00 33.45 C ATOM 168 CG GLN A 11 9.706 -14.618 -6.176 1.00 51.15 C ATOM 169 CD GLN A 11 10.848 -13.959 -5.428 1.00 14.11 C ATOM 170 OE1 GLN A 11 11.636 -14.629 -4.761 1.00 3.25 O ATOM 171 NE2 GLN A 11 10.942 -12.639 -5.535 1.00 43.31 N ATOM 0 H GLN A 11 7.630 -13.869 -7.640 1.00 21.32 H new ATOM 0 HA GLN A 11 9.145 -15.545 -9.479 1.00 40.45 H new ATOM 0 HB2 GLN A 11 10.878 -15.394 -7.791 1.00 33.45 H new ATOM 0 HB3 GLN A 11 10.226 -13.794 -8.082 1.00 33.45 H new ATOM 0 HG2 GLN A 11 8.800 -14.026 -6.043 1.00 51.15 H new ATOM 0 HG3 GLN A 11 9.512 -15.599 -5.744 1.00 51.15 H new ATOM 0 HE21 GLN A 11 10.266 -12.124 -6.099 1.00 43.31 H new ATOM 0 HE22 GLN A 11 11.690 -12.140 -5.053 1.00 43.31 H new ATOM 180 N THR A 12 7.585 -16.709 -6.841 1.00 54.05 N ATOM 181 CA THR A 12 7.142 -17.930 -6.180 1.00 4.13 C ATOM 182 C THR A 12 6.563 -18.920 -7.183 1.00 73.21 C ATOM 183 O THR A 12 6.573 -20.130 -6.952 1.00 43.34 O ATOM 184 CB THR A 12 6.085 -17.632 -5.100 1.00 31.21 C ATOM 185 OG1 THR A 12 5.672 -18.850 -4.470 1.00 1.13 O ATOM 186 CG2 THR A 12 4.877 -16.933 -5.704 1.00 54.11 C ATOM 0 H THR A 12 7.174 -15.854 -6.466 1.00 54.05 H new ATOM 0 HA THR A 12 8.020 -18.369 -5.707 1.00 4.13 H new ATOM 0 HB THR A 12 6.533 -16.972 -4.357 1.00 31.21 H new ATOM 0 HG1 THR A 12 5.001 -18.652 -3.784 1.00 1.13 H new ATOM 0 HG21 THR A 12 4.144 -16.733 -4.922 1.00 54.11 H new ATOM 0 HG22 THR A 12 5.190 -15.993 -6.158 1.00 54.11 H new ATOM 0 HG23 THR A 12 4.430 -17.572 -6.466 1.00 54.11 H new ATOM 194 N ILE A 13 6.058 -18.400 -8.297 1.00 4.01 N ATOM 195 CA ILE A 13 5.476 -19.240 -9.336 1.00 40.22 C ATOM 196 C ILE A 13 6.517 -19.620 -10.383 1.00 64.31 C ATOM 197 O ILE A 13 6.393 -20.645 -11.054 1.00 61.03 O ATOM 198 CB ILE A 13 4.297 -18.536 -10.034 1.00 32.35 C ATOM 199 CG1 ILE A 13 3.285 -18.042 -8.998 1.00 11.22 C ATOM 200 CG2 ILE A 13 3.630 -19.477 -11.026 1.00 23.42 C ATOM 201 CD1 ILE A 13 2.165 -17.218 -9.593 1.00 12.31 C ATOM 0 H ILE A 13 6.040 -17.401 -8.503 1.00 4.01 H new ATOM 0 HA ILE A 13 5.112 -20.142 -8.845 1.00 40.22 H new ATOM 0 HB ILE A 13 4.680 -17.674 -10.581 1.00 32.35 H new ATOM 0 HG12 ILE A 13 2.858 -18.901 -8.481 1.00 11.22 H new ATOM 0 HG13 ILE A 13 3.806 -17.445 -8.249 1.00 11.22 H new ATOM 0 HG21 ILE A 13 2.799 -18.965 -11.511 1.00 23.42 H new ATOM 0 HG22 ILE A 13 4.355 -19.785 -11.779 1.00 23.42 H new ATOM 0 HG23 ILE A 13 3.257 -20.356 -10.500 1.00 23.42 H new ATOM 0 HD11 ILE A 13 1.486 -16.902 -8.801 1.00 12.31 H new ATOM 0 HD12 ILE A 13 2.582 -16.340 -10.086 1.00 12.31 H new ATOM 0 HD13 ILE A 13 1.619 -17.818 -10.321 1.00 12.31 H new ATOM 213 N PHE A 14 7.546 -18.789 -10.516 1.00 74.13 N ATOM 214 CA PHE A 14 8.610 -19.038 -11.481 1.00 63.42 C ATOM 215 C PHE A 14 9.622 -20.038 -10.929 1.00 33.54 C ATOM 216 O PHE A 14 9.866 -21.086 -11.527 1.00 52.13 O ATOM 217 CB PHE A 14 9.316 -17.730 -11.844 1.00 13.13 C ATOM 218 CG PHE A 14 10.285 -17.867 -12.983 1.00 73.01 C ATOM 219 CD1 PHE A 14 11.528 -18.447 -12.787 1.00 13.11 C ATOM 220 CD2 PHE A 14 9.953 -17.416 -14.250 1.00 53.53 C ATOM 221 CE1 PHE A 14 12.422 -18.575 -13.833 1.00 54.14 C ATOM 222 CE2 PHE A 14 10.842 -17.541 -15.301 1.00 22.25 C ATOM 223 CZ PHE A 14 12.079 -18.120 -15.092 1.00 34.54 C ATOM 0 H PHE A 14 7.665 -17.937 -9.967 1.00 74.13 H new ATOM 0 HA PHE A 14 8.159 -19.461 -12.379 1.00 63.42 H new ATOM 0 HB2 PHE A 14 8.567 -16.982 -12.103 1.00 13.13 H new ATOM 0 HB3 PHE A 14 9.848 -17.358 -10.968 1.00 13.13 H new ATOM 0 HD1 PHE A 14 11.801 -18.803 -11.805 1.00 13.11 H new ATOM 0 HD2 PHE A 14 8.988 -16.961 -14.419 1.00 53.53 H new ATOM 0 HE1 PHE A 14 13.387 -19.030 -13.667 1.00 54.14 H new ATOM 0 HE2 PHE A 14 10.570 -17.187 -16.284 1.00 22.25 H new ATOM 0 HZ PHE A 14 12.776 -18.217 -15.911 1.00 34.54 H new ATOM 233 N SER A 15 10.208 -19.707 -9.783 1.00 14.44 N ATOM 234 CA SER A 15 11.196 -20.573 -9.151 1.00 10.55 C ATOM 235 C SER A 15 10.631 -21.973 -8.932 1.00 12.45 C ATOM 236 O SER A 15 11.352 -22.966 -9.018 1.00 43.34 O ATOM 237 CB SER A 15 11.647 -19.978 -7.815 1.00 52.41 C ATOM 238 OG SER A 15 12.127 -18.655 -7.982 1.00 42.13 O ATOM 0 H SER A 15 10.016 -18.845 -9.273 1.00 14.44 H new ATOM 0 HA SER A 15 12.056 -20.647 -9.817 1.00 10.55 H new ATOM 0 HB2 SER A 15 10.813 -19.980 -7.113 1.00 52.41 H new ATOM 0 HB3 SER A 15 12.430 -20.600 -7.382 1.00 52.41 H new ATOM 0 HG SER A 15 12.407 -18.297 -7.114 1.00 42.13 H new ATOM 244 N ALA A 16 9.335 -22.043 -8.647 1.00 15.32 N ATOM 245 CA ALA A 16 8.671 -23.320 -8.417 1.00 52.11 C ATOM 246 C ALA A 16 8.702 -24.188 -9.670 1.00 51.05 C ATOM 247 O ALA A 16 8.646 -25.414 -9.590 1.00 25.34 O ATOM 248 CB ALA A 16 7.236 -23.095 -7.964 1.00 31.11 C ATOM 0 H ALA A 16 8.724 -21.230 -8.570 1.00 15.32 H new ATOM 0 HA ALA A 16 9.211 -23.845 -7.629 1.00 52.11 H new ATOM 0 HB1 ALA A 16 6.752 -24.057 -7.796 1.00 31.11 H new ATOM 0 HB2 ALA A 16 7.233 -22.521 -7.038 1.00 31.11 H new ATOM 0 HB3 ALA A 16 6.693 -22.546 -8.733 1.00 31.11 H new ATOM 254 N GLY A 17 8.790 -23.543 -10.830 1.00 1.22 N ATOM 255 CA GLY A 17 8.826 -24.272 -12.084 1.00 30.32 C ATOM 256 C GLY A 17 9.957 -25.281 -12.136 1.00 14.41 C ATOM 257 O GLY A 17 9.896 -26.252 -12.889 1.00 54.44 O ATOM 0 H GLY A 17 8.837 -22.528 -10.923 1.00 1.22 H new ATOM 0 HA2 GLY A 17 7.876 -24.787 -12.228 1.00 30.32 H new ATOM 0 HA3 GLY A 17 8.934 -23.567 -12.908 1.00 30.32 H new ATOM 261 N GLN A 18 10.991 -25.049 -11.334 1.00 63.15 N ATOM 262 CA GLN A 18 12.142 -25.944 -11.295 1.00 35.32 C ATOM 263 C GLN A 18 11.859 -27.155 -10.411 1.00 1.42 C ATOM 264 O GLN A 18 12.058 -28.298 -10.823 1.00 15.23 O ATOM 265 CB GLN A 18 13.376 -25.200 -10.782 1.00 70.54 C ATOM 266 CG GLN A 18 13.845 -24.090 -11.709 1.00 25.43 C ATOM 267 CD GLN A 18 14.946 -23.246 -11.097 1.00 12.01 C ATOM 268 OE1 GLN A 18 15.938 -23.771 -10.591 1.00 2.32 O ATOM 269 NE2 GLN A 18 14.776 -21.930 -11.140 1.00 51.33 N ATOM 0 H GLN A 18 11.056 -24.250 -10.703 1.00 63.15 H new ATOM 0 HA GLN A 18 12.334 -26.294 -12.309 1.00 35.32 H new ATOM 0 HB2 GLN A 18 13.153 -24.775 -9.803 1.00 70.54 H new ATOM 0 HB3 GLN A 18 14.188 -25.913 -10.642 1.00 70.54 H new ATOM 0 HG2 GLN A 18 14.203 -24.527 -12.641 1.00 25.43 H new ATOM 0 HG3 GLN A 18 12.999 -23.450 -11.961 1.00 25.43 H new ATOM 0 HE21 GLN A 18 13.938 -21.538 -11.569 1.00 51.33 H new ATOM 0 HE22 GLN A 18 15.483 -21.311 -10.744 1.00 51.33 H new ATOM 278 N LYS A 19 11.395 -26.896 -9.193 1.00 22.01 N ATOM 279 CA LYS A 19 11.084 -27.963 -8.250 1.00 21.45 C ATOM 280 C LYS A 19 9.926 -28.817 -8.756 1.00 61.13 C ATOM 281 O LYS A 19 9.885 -30.026 -8.525 1.00 21.22 O ATOM 282 CB LYS A 19 10.737 -27.376 -6.880 1.00 23.15 C ATOM 283 CG LYS A 19 11.783 -26.411 -6.349 1.00 50.53 C ATOM 284 CD LYS A 19 13.016 -27.144 -5.848 1.00 12.23 C ATOM 285 CE LYS A 19 14.201 -26.203 -5.698 1.00 4.13 C ATOM 286 NZ LYS A 19 15.489 -26.945 -5.599 1.00 11.55 N ATOM 0 H LYS A 19 11.226 -25.956 -8.836 1.00 22.01 H new ATOM 0 HA LYS A 19 11.965 -28.597 -8.155 1.00 21.45 H new ATOM 0 HB2 LYS A 19 9.779 -26.860 -6.947 1.00 23.15 H new ATOM 0 HB3 LYS A 19 10.611 -28.190 -6.167 1.00 23.15 H new ATOM 0 HG2 LYS A 19 12.068 -25.713 -7.136 1.00 50.53 H new ATOM 0 HG3 LYS A 19 11.356 -25.820 -5.539 1.00 50.53 H new ATOM 0 HD2 LYS A 19 12.798 -27.612 -4.888 1.00 12.23 H new ATOM 0 HD3 LYS A 19 13.272 -27.945 -6.542 1.00 12.23 H new ATOM 0 HE2 LYS A 19 14.237 -25.525 -6.551 1.00 4.13 H new ATOM 0 HE3 LYS A 19 14.066 -25.588 -4.808 1.00 4.13 H new ATOM 0 HZ1 LYS A 19 16.272 -26.269 -5.498 1.00 11.55 H new ATOM 0 HZ2 LYS A 19 15.465 -27.573 -4.771 1.00 11.55 H new ATOM 0 HZ3 LYS A 19 15.630 -27.512 -6.459 1.00 11.55 H new ATOM 300 N LEU A 20 8.988 -28.182 -9.449 1.00 51.35 N ATOM 301 CA LEU A 20 7.829 -28.884 -9.991 1.00 3.41 C ATOM 302 C LEU A 20 8.125 -29.429 -11.385 1.00 1.45 C ATOM 303 O LEU A 20 7.231 -29.919 -12.073 1.00 23.10 O ATOM 304 CB LEU A 20 6.620 -27.948 -10.043 1.00 30.32 C ATOM 305 CG LEU A 20 5.787 -27.856 -8.764 1.00 23.34 C ATOM 306 CD1 LEU A 20 5.101 -29.183 -8.477 1.00 53.31 C ATOM 307 CD2 LEU A 20 6.660 -27.440 -7.588 1.00 75.22 C ATOM 0 H LEU A 20 9.007 -27.182 -9.649 1.00 51.35 H new ATOM 0 HA LEU A 20 7.603 -29.723 -9.333 1.00 3.41 H new ATOM 0 HB2 LEU A 20 6.971 -26.948 -10.297 1.00 30.32 H new ATOM 0 HB3 LEU A 20 5.969 -28.273 -10.854 1.00 30.32 H new ATOM 0 HG LEU A 20 5.018 -27.097 -8.908 1.00 23.34 H new ATOM 0 HD11 LEU A 20 4.513 -29.098 -7.563 1.00 53.31 H new ATOM 0 HD12 LEU A 20 4.445 -29.441 -9.308 1.00 53.31 H new ATOM 0 HD13 LEU A 20 5.853 -29.962 -8.354 1.00 53.31 H new ATOM 0 HD21 LEU A 20 6.051 -27.380 -6.686 1.00 75.22 H new ATOM 0 HD22 LEU A 20 7.450 -28.176 -7.443 1.00 75.22 H new ATOM 0 HD23 LEU A 20 7.105 -26.466 -7.792 1.00 75.22 H new