USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 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 9 SER OG : rot 170:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.51 X(o=-1.5,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0229 K(o=-0.023,f=-1.3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.207 X(o=-0.21,f=-0.21) USER MOD Single : A 25 SER OG : rot 179:sc= 0.226 USER MOD Single : A 26 SER OG : rot 180:sc= 0.137 USER MOD Single : A 27 LYS NZ :NH3+ -158:sc= -0.0905 (180deg=-0.501) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.0094) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ASP A 3 2.372 -5.906 -0.442 1.00 42.24 N ATOM 23 CA ASP A 3 1.822 -6.934 0.434 1.00 44.14 C ATOM 24 C ASP A 3 2.217 -8.326 -0.048 1.00 64.41 C ATOM 25 O ASP A 3 1.693 -8.822 -1.046 1.00 42.33 O ATOM 26 CB ASP A 3 0.299 -6.817 0.499 1.00 12.45 C ATOM 27 CG ASP A 3 -0.158 -5.753 1.479 1.00 72.42 C ATOM 28 OD1 ASP A 3 -0.017 -4.554 1.161 1.00 60.33 O ATOM 29 OD2 ASP A 3 -0.656 -6.120 2.564 1.00 73.52 O ATOM 0 HA ASP A 3 2.233 -6.784 1.432 1.00 44.14 H new ATOM 0 HB2 ASP A 3 -0.087 -6.583 -0.493 1.00 12.45 H new ATOM 0 HB3 ASP A 3 -0.125 -7.779 0.788 1.00 12.45 H new ATOM 34 N CYS A 4 3.146 -8.953 0.667 1.00 52.01 N ATOM 35 CA CYS A 4 3.613 -10.288 0.313 1.00 41.35 C ATOM 36 C CYS A 4 3.977 -11.086 1.561 1.00 2.12 C ATOM 37 O CYS A 4 3.892 -10.581 2.681 1.00 3.53 O ATOM 38 CB CYS A 4 4.824 -10.196 -0.619 1.00 34.43 C ATOM 39 SG CYS A 4 6.084 -8.994 -0.085 1.00 34.04 S ATOM 0 H CYS A 4 3.590 -8.557 1.496 1.00 52.01 H new ATOM 0 HA CYS A 4 2.804 -10.804 -0.203 1.00 41.35 H new ATOM 0 HB2 CYS A 4 5.286 -11.180 -0.695 1.00 34.43 H new ATOM 0 HB3 CYS A 4 4.481 -9.927 -1.618 1.00 34.43 H new ATOM 44 N LEU A 5 4.383 -12.335 1.361 1.00 52.25 N ATOM 45 CA LEU A 5 4.761 -13.204 2.470 1.00 74.05 C ATOM 46 C LEU A 5 6.240 -13.567 2.397 1.00 23.21 C ATOM 47 O LEU A 5 6.876 -13.418 1.355 1.00 62.44 O ATOM 48 CB LEU A 5 3.910 -14.476 2.459 1.00 5.31 C ATOM 49 CG LEU A 5 2.395 -14.270 2.444 1.00 24.13 C ATOM 50 CD1 LEU A 5 1.691 -15.529 1.964 1.00 75.12 C ATOM 51 CD2 LEU A 5 1.898 -13.872 3.826 1.00 34.53 C ATOM 0 H LEU A 5 4.459 -12.769 0.441 1.00 52.25 H new ATOM 0 HA LEU A 5 4.584 -12.664 3.400 1.00 74.05 H new ATOM 0 HB2 LEU A 5 4.185 -15.066 1.584 1.00 5.31 H new ATOM 0 HB3 LEU A 5 4.167 -15.069 3.337 1.00 5.31 H new ATOM 0 HG LEU A 5 2.163 -13.462 1.750 1.00 24.13 H new ATOM 0 HD11 LEU A 5 0.614 -15.364 1.960 1.00 75.12 H new ATOM 0 HD12 LEU A 5 2.025 -15.770 0.955 1.00 75.12 H new ATOM 0 HD13 LEU A 5 1.929 -16.356 2.633 1.00 75.12 H new ATOM 0 HD21 LEU A 5 0.818 -13.729 3.797 1.00 34.53 H new ATOM 0 HD22 LEU A 5 2.141 -14.658 4.541 1.00 34.53 H new ATOM 0 HD23 LEU A 5 2.379 -12.943 4.132 1.00 34.53 H new ATOM 63 N GLY A 6 6.782 -14.047 3.513 1.00 41.33 N ATOM 64 CA GLY A 6 8.182 -14.426 3.554 1.00 43.03 C ATOM 65 C GLY A 6 8.406 -15.866 3.136 1.00 15.11 C ATOM 66 O GLY A 6 7.638 -16.417 2.347 1.00 33.32 O ATOM 0 H GLY A 6 6.276 -14.180 4.389 1.00 41.33 H new ATOM 0 HA2 GLY A 6 8.753 -13.768 2.899 1.00 43.03 H new ATOM 0 HA3 GLY A 6 8.565 -14.280 4.564 1.00 43.03 H new ATOM 70 N PHE A 7 9.461 -16.477 3.665 1.00 53.14 N ATOM 71 CA PHE A 7 9.785 -17.861 3.340 1.00 74.11 C ATOM 72 C PHE A 7 9.040 -18.824 4.260 1.00 70.10 C ATOM 73 O PHE A 7 8.731 -18.492 5.404 1.00 23.04 O ATOM 74 CB PHE A 7 11.293 -18.094 3.452 1.00 33.12 C ATOM 75 CG PHE A 7 11.868 -18.861 2.296 1.00 24.34 C ATOM 76 CD1 PHE A 7 11.564 -20.201 2.116 1.00 13.14 C ATOM 77 CD2 PHE A 7 12.715 -18.243 1.390 1.00 32.01 C ATOM 78 CE1 PHE A 7 12.091 -20.910 1.054 1.00 45.23 C ATOM 79 CE2 PHE A 7 13.245 -18.947 0.325 1.00 1.44 C ATOM 80 CZ PHE A 7 12.934 -20.282 0.158 1.00 42.14 C ATOM 0 H PHE A 7 10.106 -16.036 4.320 1.00 53.14 H new ATOM 0 HA PHE A 7 9.471 -18.050 2.314 1.00 74.11 H new ATOM 0 HB2 PHE A 7 11.797 -17.130 3.525 1.00 33.12 H new ATOM 0 HB3 PHE A 7 11.502 -18.634 4.376 1.00 33.12 H new ATOM 0 HD1 PHE A 7 10.907 -20.697 2.815 1.00 13.14 H new ATOM 0 HD2 PHE A 7 12.964 -17.200 1.517 1.00 32.01 H new ATOM 0 HE1 PHE A 7 11.844 -21.953 0.925 1.00 45.23 H new ATOM 0 HE2 PHE A 7 13.902 -18.453 -0.376 1.00 1.44 H new ATOM 0 HZ PHE A 7 13.349 -20.834 -0.672 1.00 42.14 H new ATOM 90 N TRP A 8 8.755 -20.017 3.751 1.00 33.11 N ATOM 91 CA TRP A 8 8.046 -21.029 4.526 1.00 14.13 C ATOM 92 C TRP A 8 6.755 -20.463 5.109 1.00 5.21 C ATOM 93 O TRP A 8 6.319 -20.869 6.186 1.00 62.40 O ATOM 94 CB TRP A 8 8.938 -21.558 5.650 1.00 63.20 C ATOM 95 CG TRP A 8 10.340 -21.850 5.207 1.00 20.53 C ATOM 96 CD1 TRP A 8 11.481 -21.239 5.642 1.00 22.13 C ATOM 97 CD2 TRP A 8 10.748 -22.826 4.242 1.00 40.11 C ATOM 98 NE1 TRP A 8 12.574 -21.776 5.005 1.00 1.23 N ATOM 99 CE2 TRP A 8 12.151 -22.752 4.142 1.00 2.40 C ATOM 100 CE3 TRP A 8 10.065 -23.756 3.454 1.00 61.21 C ATOM 101 CZ2 TRP A 8 12.881 -23.571 3.285 1.00 75.40 C ATOM 102 CZ3 TRP A 8 10.790 -24.569 2.604 1.00 44.25 C ATOM 103 CH2 TRP A 8 12.186 -24.473 2.525 1.00 42.00 C ATOM 0 H TRP A 8 9.004 -20.307 2.805 1.00 33.11 H new ATOM 0 HA TRP A 8 7.791 -21.851 3.857 1.00 14.13 H new ATOM 0 HB2 TRP A 8 8.965 -20.827 6.458 1.00 63.20 H new ATOM 0 HB3 TRP A 8 8.496 -22.467 6.057 1.00 63.20 H new ATOM 0 HD1 TRP A 8 11.519 -20.450 6.378 1.00 22.13 H new ATOM 0 HE1 TRP A 8 13.543 -21.494 5.151 1.00 1.23 H new ATOM 0 HE3 TRP A 8 8.989 -23.838 3.508 1.00 61.21 H new ATOM 0 HZ2 TRP A 8 13.957 -23.497 3.222 1.00 75.40 H new ATOM 0 HZ3 TRP A 8 10.272 -25.291 1.990 1.00 44.25 H new ATOM 0 HH2 TRP A 8 12.724 -25.123 1.851 1.00 42.00 H new ATOM 114 N SER A 9 6.149 -19.523 4.391 1.00 1.11 N ATOM 115 CA SER A 9 4.910 -18.899 4.840 1.00 50.43 C ATOM 116 C SER A 9 3.704 -19.525 4.146 1.00 0.10 C ATOM 117 O SER A 9 3.614 -19.530 2.919 1.00 72.42 O ATOM 118 CB SER A 9 4.945 -17.394 4.567 1.00 14.41 C ATOM 119 OG SER A 9 4.168 -16.685 5.518 1.00 62.23 O ATOM 0 H SER A 9 6.496 -19.177 3.496 1.00 1.11 H new ATOM 0 HA SER A 9 4.816 -19.065 5.913 1.00 50.43 H new ATOM 0 HB2 SER A 9 5.975 -17.040 4.598 1.00 14.41 H new ATOM 0 HB3 SER A 9 4.569 -17.194 3.564 1.00 14.41 H new ATOM 0 HG SER A 9 4.333 -15.724 5.424 1.00 62.23 H new ATOM 125 N ALA A 10 2.779 -20.052 4.942 1.00 44.01 N ATOM 126 CA ALA A 10 1.578 -20.679 4.406 1.00 33.20 C ATOM 127 C ALA A 10 0.876 -19.761 3.412 1.00 51.35 C ATOM 128 O ALA A 10 0.741 -18.560 3.648 1.00 14.13 O ATOM 129 CB ALA A 10 0.632 -21.058 5.536 1.00 73.43 C ATOM 0 H ALA A 10 2.839 -20.057 5.960 1.00 44.01 H new ATOM 0 HA ALA A 10 1.876 -21.584 3.877 1.00 33.20 H new ATOM 0 HB1 ALA A 10 -0.261 -21.525 5.121 1.00 73.43 H new ATOM 0 HB2 ALA A 10 1.129 -21.758 6.208 1.00 73.43 H new ATOM 0 HB3 ALA A 10 0.349 -20.163 6.090 1.00 73.43 H new ATOM 135 N CYS A 11 0.431 -20.332 2.297 1.00 23.33 N ATOM 136 CA CYS A 11 -0.256 -19.565 1.265 1.00 21.24 C ATOM 137 C CYS A 11 -1.230 -20.447 0.490 1.00 35.33 C ATOM 138 O CYS A 11 -1.418 -21.619 0.817 1.00 45.55 O ATOM 139 CB CYS A 11 0.758 -18.940 0.305 1.00 31.10 C ATOM 140 SG CYS A 11 1.966 -20.122 -0.373 1.00 63.55 S ATOM 0 H CYS A 11 0.534 -21.324 2.085 1.00 23.33 H new ATOM 0 HA CYS A 11 -0.821 -18.771 1.753 1.00 21.24 H new ATOM 0 HB2 CYS A 11 0.221 -18.472 -0.520 1.00 31.10 H new ATOM 0 HB3 CYS A 11 1.295 -18.147 0.826 1.00 31.10 H new ATOM 145 N ASN A 12 -1.848 -19.875 -0.538 1.00 33.00 N ATOM 146 CA ASN A 12 -2.804 -20.609 -1.360 1.00 0.41 C ATOM 147 C ASN A 12 -2.220 -20.907 -2.737 1.00 72.15 C ATOM 148 O ASN A 12 -1.534 -20.081 -3.341 1.00 35.53 O ATOM 149 CB ASN A 12 -4.101 -19.811 -1.505 1.00 53.34 C ATOM 150 CG ASN A 12 -5.334 -20.686 -1.388 1.00 54.40 C ATOM 151 OD1 ASN A 12 -5.572 -21.308 -0.352 1.00 44.44 O ATOM 152 ND2 ASN A 12 -6.126 -20.737 -2.453 1.00 35.33 N ATOM 0 H ASN A 12 -1.704 -18.906 -0.822 1.00 33.00 H new ATOM 0 HA ASN A 12 -3.021 -21.555 -0.865 1.00 0.41 H new ATOM 0 HB2 ASN A 12 -4.135 -19.036 -0.740 1.00 53.34 H new ATOM 0 HB3 ASN A 12 -4.108 -19.306 -2.471 1.00 53.34 H new ATOM 0 HD21 ASN A 12 -6.971 -21.308 -2.433 1.00 35.33 H new ATOM 0 HD22 ASN A 12 -5.889 -20.205 -3.290 1.00 35.33 H new ATOM 159 N PRO A 13 -2.498 -22.116 -3.249 1.00 11.34 N ATOM 160 CA PRO A 13 -2.011 -22.551 -4.561 1.00 74.01 C ATOM 161 C PRO A 13 -2.685 -21.803 -5.706 1.00 73.35 C ATOM 162 O PRO A 13 -2.177 -21.774 -6.827 1.00 62.54 O ATOM 163 CB PRO A 13 -2.380 -24.036 -4.602 1.00 34.05 C ATOM 164 CG PRO A 13 -3.537 -24.164 -3.671 1.00 60.44 C ATOM 165 CD PRO A 13 -3.309 -23.150 -2.585 1.00 32.00 C ATOM 0 HA PRO A 13 -0.945 -22.359 -4.684 1.00 74.01 H new ATOM 0 HB2 PRO A 13 -2.647 -24.350 -5.611 1.00 34.05 H new ATOM 0 HB3 PRO A 13 -1.545 -24.660 -4.284 1.00 34.05 H new ATOM 0 HG2 PRO A 13 -4.477 -23.976 -4.189 1.00 60.44 H new ATOM 0 HG3 PRO A 13 -3.596 -25.171 -3.258 1.00 60.44 H new ATOM 0 HD2 PRO A 13 -4.249 -22.744 -2.210 1.00 32.00 H new ATOM 0 HD3 PRO A 13 -2.787 -23.585 -1.733 1.00 32.00 H new ATOM 173 N LYS A 14 -3.833 -21.198 -5.418 1.00 64.51 N ATOM 174 CA LYS A 14 -4.576 -20.448 -6.423 1.00 75.41 C ATOM 175 C LYS A 14 -4.245 -18.961 -6.348 1.00 21.40 C ATOM 176 O LYS A 14 -4.484 -18.214 -7.295 1.00 72.15 O ATOM 177 CB LYS A 14 -6.081 -20.656 -6.235 1.00 22.53 C ATOM 178 CG LYS A 14 -6.472 -22.108 -6.018 1.00 63.24 C ATOM 179 CD LYS A 14 -7.976 -22.300 -6.109 1.00 33.02 C ATOM 180 CE LYS A 14 -8.437 -23.491 -5.283 1.00 20.14 C ATOM 181 NZ LYS A 14 -8.309 -24.770 -6.034 1.00 24.30 N ATOM 0 H LYS A 14 -4.269 -21.213 -4.496 1.00 64.51 H new ATOM 0 HA LYS A 14 -4.284 -20.818 -7.406 1.00 75.41 H new ATOM 0 HB2 LYS A 14 -6.417 -20.067 -5.382 1.00 22.53 H new ATOM 0 HB3 LYS A 14 -6.604 -20.275 -7.112 1.00 22.53 H new ATOM 0 HG2 LYS A 14 -5.979 -22.734 -6.762 1.00 63.24 H new ATOM 0 HG3 LYS A 14 -6.121 -22.438 -5.040 1.00 63.24 H new ATOM 0 HD2 LYS A 14 -8.481 -21.398 -5.762 1.00 33.02 H new ATOM 0 HD3 LYS A 14 -8.263 -22.445 -7.150 1.00 33.02 H new ATOM 0 HE2 LYS A 14 -7.849 -23.547 -4.367 1.00 20.14 H new ATOM 0 HE3 LYS A 14 -9.476 -23.347 -4.986 1.00 20.14 H new ATOM 0 HZ1 LYS A 14 -8.633 -25.557 -5.437 1.00 24.30 H new ATOM 0 HZ2 LYS A 14 -8.890 -24.727 -6.895 1.00 24.30 H new ATOM 0 HZ3 LYS A 14 -7.314 -24.921 -6.295 1.00 24.30 H new ATOM 195 N ASN A 15 -3.692 -18.540 -5.216 1.00 4.54 N ATOM 196 CA ASN A 15 -3.326 -17.142 -5.018 1.00 13.52 C ATOM 197 C ASN A 15 -2.000 -17.026 -4.272 1.00 73.00 C ATOM 198 O ASN A 15 -1.973 -16.917 -3.046 1.00 54.20 O ATOM 199 CB ASN A 15 -4.425 -16.410 -4.244 1.00 20.32 C ATOM 200 CG ASN A 15 -4.301 -14.903 -4.350 1.00 13.51 C ATOM 201 OD1 ASN A 15 -3.775 -14.379 -5.332 1.00 72.33 O ATOM 202 ND2 ASN A 15 -4.787 -14.196 -3.335 1.00 62.44 N ATOM 0 H ASN A 15 -3.487 -19.146 -4.422 1.00 4.54 H new ATOM 0 HA ASN A 15 -3.212 -16.680 -5.999 1.00 13.52 H new ATOM 0 HB2 ASN A 15 -5.399 -16.719 -4.622 1.00 20.32 H new ATOM 0 HB3 ASN A 15 -4.383 -16.702 -3.195 1.00 20.32 H new ATOM 0 HD21 ASN A 15 -4.732 -13.178 -3.350 1.00 62.44 H new ATOM 0 HD22 ASN A 15 -5.215 -14.672 -2.541 1.00 62.44 H new ATOM 209 N ASP A 16 -0.903 -17.050 -5.020 1.00 70.44 N ATOM 210 CA ASP A 16 0.427 -16.947 -4.431 1.00 52.30 C ATOM 211 C ASP A 16 0.747 -15.501 -4.064 1.00 22.25 C ATOM 212 O ASP A 16 0.927 -14.652 -4.937 1.00 31.21 O ATOM 213 CB ASP A 16 1.481 -17.485 -5.400 1.00 33.21 C ATOM 214 CG ASP A 16 2.890 -17.096 -4.998 1.00 33.15 C ATOM 215 OD1 ASP A 16 3.264 -15.923 -5.207 1.00 22.04 O ATOM 216 OD2 ASP A 16 3.618 -17.964 -4.473 1.00 35.33 O ATOM 0 H ASP A 16 -0.908 -17.140 -6.036 1.00 70.44 H new ATOM 0 HA ASP A 16 0.442 -17.547 -3.521 1.00 52.30 H new ATOM 0 HB2 ASP A 16 1.407 -18.571 -5.446 1.00 33.21 H new ATOM 0 HB3 ASP A 16 1.275 -17.108 -6.402 1.00 33.21 H new ATOM 221 N LYS A 17 0.816 -15.228 -2.765 1.00 41.41 N ATOM 222 CA LYS A 17 1.115 -13.885 -2.280 1.00 73.34 C ATOM 223 C LYS A 17 2.486 -13.840 -1.614 1.00 31.13 C ATOM 224 O LYS A 17 2.724 -13.033 -0.715 1.00 21.14 O ATOM 225 CB LYS A 17 0.040 -13.427 -1.292 1.00 50.10 C ATOM 226 CG LYS A 17 -1.198 -12.855 -1.961 1.00 45.54 C ATOM 227 CD LYS A 17 -0.998 -11.399 -2.350 1.00 73.35 C ATOM 228 CE LYS A 17 -2.276 -10.791 -2.908 1.00 73.50 C ATOM 229 NZ LYS A 17 -2.120 -9.339 -3.195 1.00 13.52 N ATOM 0 H LYS A 17 0.669 -15.919 -2.029 1.00 41.41 H new ATOM 0 HA LYS A 17 1.125 -13.210 -3.136 1.00 73.34 H new ATOM 0 HB2 LYS A 17 -0.252 -14.272 -0.668 1.00 50.10 H new ATOM 0 HB3 LYS A 17 0.465 -12.674 -0.629 1.00 50.10 H new ATOM 0 HG2 LYS A 17 -1.437 -13.441 -2.849 1.00 45.54 H new ATOM 0 HG3 LYS A 17 -2.049 -12.939 -1.286 1.00 45.54 H new ATOM 0 HD2 LYS A 17 -0.673 -10.830 -1.479 1.00 73.35 H new ATOM 0 HD3 LYS A 17 -0.204 -11.325 -3.093 1.00 73.35 H new ATOM 0 HE2 LYS A 17 -2.558 -11.314 -3.822 1.00 73.50 H new ATOM 0 HE3 LYS A 17 -3.088 -10.935 -2.195 1.00 73.50 H new ATOM 0 HZ1 LYS A 17 -3.012 -8.962 -3.574 1.00 13.52 H new ATOM 0 HZ2 LYS A 17 -1.876 -8.836 -2.318 1.00 13.52 H new ATOM 0 HZ3 LYS A 17 -1.362 -9.203 -3.894 1.00 13.52 H new ATOM 243 N CYS A 18 3.385 -14.710 -2.061 1.00 21.44 N ATOM 244 CA CYS A 18 4.733 -14.770 -1.509 1.00 1.44 C ATOM 245 C CYS A 18 5.596 -13.637 -2.058 1.00 60.31 C ATOM 246 O CYS A 18 5.215 -12.958 -3.012 1.00 12.24 O ATOM 247 CB CYS A 18 5.379 -16.119 -1.828 1.00 71.15 C ATOM 248 SG CYS A 18 4.311 -17.555 -1.484 1.00 43.54 S ATOM 0 H CYS A 18 3.204 -15.384 -2.805 1.00 21.44 H new ATOM 0 HA CYS A 18 4.661 -14.657 -0.427 1.00 1.44 H new ATOM 0 HB2 CYS A 18 5.662 -16.134 -2.880 1.00 71.15 H new ATOM 0 HB3 CYS A 18 6.298 -16.216 -1.249 1.00 71.15 H new ATOM 253 N CYS A 19 6.761 -13.440 -1.450 1.00 60.30 N ATOM 254 CA CYS A 19 7.679 -12.391 -1.877 1.00 21.33 C ATOM 255 C CYS A 19 9.022 -12.982 -2.296 1.00 44.51 C ATOM 256 O CYS A 19 9.190 -14.200 -2.339 1.00 43.22 O ATOM 257 CB CYS A 19 7.885 -11.376 -0.751 1.00 10.11 C ATOM 258 SG CYS A 19 7.695 -9.640 -1.271 1.00 70.40 S ATOM 0 H CYS A 19 7.092 -13.993 -0.660 1.00 60.30 H new ATOM 0 HA CYS A 19 7.240 -11.885 -2.737 1.00 21.33 H new ATOM 0 HB2 CYS A 19 7.173 -11.585 0.047 1.00 10.11 H new ATOM 0 HB3 CYS A 19 8.882 -11.512 -0.332 1.00 10.11 H new ATOM 263 N ALA A 20 9.976 -12.108 -2.604 1.00 32.40 N ATOM 264 CA ALA A 20 11.304 -12.542 -3.018 1.00 25.25 C ATOM 265 C ALA A 20 11.223 -13.532 -4.174 1.00 63.53 C ATOM 266 O ALA A 20 12.094 -14.386 -4.335 1.00 22.31 O ATOM 267 CB ALA A 20 12.047 -13.160 -1.842 1.00 64.33 C ATOM 0 H ALA A 20 9.853 -11.096 -2.574 1.00 32.40 H new ATOM 0 HA ALA A 20 11.854 -11.667 -3.363 1.00 25.25 H new ATOM 0 HB1 ALA A 20 13.038 -13.480 -2.165 1.00 64.33 H new ATOM 0 HB2 ALA A 20 12.146 -12.422 -1.046 1.00 64.33 H new ATOM 0 HB3 ALA A 20 11.490 -14.021 -1.472 1.00 64.33 H new ATOM 273 N ASN A 21 10.171 -13.412 -4.977 1.00 60.33 N ATOM 274 CA ASN A 21 9.976 -14.298 -6.119 1.00 72.51 C ATOM 275 C ASN A 21 9.811 -15.745 -5.663 1.00 72.01 C ATOM 276 O ASN A 21 10.177 -16.679 -6.378 1.00 53.34 O ATOM 277 CB ASN A 21 11.157 -14.188 -7.085 1.00 24.02 C ATOM 278 CG ASN A 21 11.683 -12.770 -7.195 1.00 42.13 C ATOM 279 OD1 ASN A 21 10.931 -11.838 -7.480 1.00 1.44 O ATOM 280 ND2 ASN A 21 12.981 -12.601 -6.971 1.00 21.05 N ATOM 0 H ASN A 21 9.441 -12.710 -4.858 1.00 60.33 H new ATOM 0 HA ASN A 21 9.065 -13.991 -6.633 1.00 72.51 H new ATOM 0 HB2 ASN A 21 11.959 -14.845 -6.750 1.00 24.02 H new ATOM 0 HB3 ASN A 21 10.850 -14.536 -8.071 1.00 24.02 H new ATOM 0 HD21 ASN A 21 13.392 -11.670 -7.032 1.00 21.05 H new ATOM 0 HD22 ASN A 21 13.567 -13.403 -6.738 1.00 21.05 H new ATOM 287 N LEU A 22 9.257 -15.923 -4.469 1.00 24.43 N ATOM 288 CA LEU A 22 9.043 -17.256 -3.916 1.00 74.43 C ATOM 289 C LEU A 22 7.962 -18.001 -4.694 1.00 40.42 C ATOM 290 O LEU A 22 7.395 -17.472 -5.650 1.00 53.42 O ATOM 291 CB LEU A 22 8.651 -17.161 -2.441 1.00 31.53 C ATOM 292 CG LEU A 22 9.793 -16.898 -1.459 1.00 10.13 C ATOM 293 CD1 LEU A 22 9.280 -16.170 -0.226 1.00 52.11 C ATOM 294 CD2 LEU A 22 10.471 -18.203 -1.066 1.00 53.32 C ATOM 0 H LEU A 22 8.948 -15.161 -3.865 1.00 24.43 H new ATOM 0 HA LEU A 22 9.976 -17.812 -4.002 1.00 74.43 H new ATOM 0 HB2 LEU A 22 7.914 -16.365 -2.332 1.00 31.53 H new ATOM 0 HB3 LEU A 22 8.160 -18.091 -2.156 1.00 31.53 H new ATOM 0 HG LEU A 22 10.530 -16.263 -1.951 1.00 10.13 H new ATOM 0 HD11 LEU A 22 10.107 -15.992 0.461 1.00 52.11 H new ATOM 0 HD12 LEU A 22 8.842 -15.217 -0.522 1.00 52.11 H new ATOM 0 HD13 LEU A 22 8.523 -16.779 0.268 1.00 52.11 H new ATOM 0 HD21 LEU A 22 11.281 -17.996 -0.367 1.00 53.32 H new ATOM 0 HD22 LEU A 22 9.744 -18.863 -0.593 1.00 53.32 H new ATOM 0 HD23 LEU A 22 10.875 -18.686 -1.956 1.00 53.32 H new ATOM 306 N VAL A 23 7.680 -19.231 -4.277 1.00 3.34 N ATOM 307 CA VAL A 23 6.665 -20.047 -4.932 1.00 2.22 C ATOM 308 C VAL A 23 5.753 -20.715 -3.909 1.00 40.01 C ATOM 309 O VAL A 23 6.199 -21.123 -2.836 1.00 72.44 O ATOM 310 CB VAL A 23 7.304 -21.131 -5.820 1.00 31.34 C ATOM 311 CG1 VAL A 23 8.238 -22.009 -5.001 1.00 64.44 C ATOM 312 CG2 VAL A 23 6.228 -21.968 -6.495 1.00 70.02 C ATOM 0 H VAL A 23 8.141 -19.684 -3.488 1.00 3.34 H new ATOM 0 HA VAL A 23 6.075 -19.377 -5.557 1.00 2.22 H new ATOM 0 HB VAL A 23 7.892 -20.641 -6.596 1.00 31.34 H new ATOM 0 HG11 VAL A 23 8.680 -22.769 -5.645 1.00 64.44 H new ATOM 0 HG12 VAL A 23 9.028 -21.395 -4.568 1.00 64.44 H new ATOM 0 HG13 VAL A 23 7.676 -22.493 -4.202 1.00 64.44 H new ATOM 0 HG21 VAL A 23 6.697 -22.729 -7.119 1.00 70.02 H new ATOM 0 HG22 VAL A 23 5.612 -22.450 -5.736 1.00 70.02 H new ATOM 0 HG23 VAL A 23 5.603 -21.326 -7.115 1.00 70.02 H new ATOM 322 N CYS A 24 4.473 -20.824 -4.248 1.00 51.14 N ATOM 323 CA CYS A 24 3.496 -21.443 -3.361 1.00 0.34 C ATOM 324 C CYS A 24 3.273 -22.906 -3.732 1.00 41.23 C ATOM 325 O CYS A 24 2.499 -23.216 -4.637 1.00 74.13 O ATOM 326 CB CYS A 24 2.170 -20.683 -3.419 1.00 15.44 C ATOM 327 SG CYS A 24 1.097 -20.947 -1.970 1.00 72.43 S ATOM 0 H CYS A 24 4.088 -20.491 -5.132 1.00 51.14 H new ATOM 0 HA CYS A 24 3.888 -21.400 -2.345 1.00 0.34 H new ATOM 0 HB2 CYS A 24 2.378 -19.617 -3.514 1.00 15.44 H new ATOM 0 HB3 CYS A 24 1.630 -20.984 -4.317 1.00 15.44 H new ATOM 332 N SER A 25 3.958 -23.801 -3.027 1.00 54.30 N ATOM 333 CA SER A 25 3.838 -25.231 -3.285 1.00 14.03 C ATOM 334 C SER A 25 2.403 -25.703 -3.068 1.00 61.45 C ATOM 335 O SER A 25 1.850 -25.565 -1.977 1.00 61.14 O ATOM 336 CB SER A 25 4.787 -26.016 -2.377 1.00 42.44 C ATOM 337 OG SER A 25 4.482 -27.399 -2.394 1.00 74.22 O ATOM 0 H SER A 25 4.602 -23.561 -2.273 1.00 54.30 H new ATOM 0 HA SER A 25 4.109 -25.412 -4.325 1.00 14.03 H new ATOM 0 HB2 SER A 25 5.816 -25.863 -2.703 1.00 42.44 H new ATOM 0 HB3 SER A 25 4.716 -25.637 -1.357 1.00 42.44 H new ATOM 0 HG SER A 25 5.114 -27.880 -1.820 1.00 74.22 H new ATOM 343 N SER A 26 1.806 -26.262 -4.117 1.00 3.23 N ATOM 344 CA SER A 26 0.435 -26.752 -4.044 1.00 52.31 C ATOM 345 C SER A 26 0.342 -27.975 -3.137 1.00 1.34 C ATOM 346 O SER A 26 -0.750 -28.415 -2.778 1.00 32.41 O ATOM 347 CB SER A 26 -0.079 -27.100 -5.442 1.00 55.03 C ATOM 348 OG SER A 26 0.994 -27.309 -6.343 1.00 42.01 O ATOM 0 H SER A 26 2.251 -26.386 -5.027 1.00 3.23 H new ATOM 0 HA SER A 26 -0.185 -25.961 -3.622 1.00 52.31 H new ATOM 0 HB2 SER A 26 -0.696 -27.997 -5.393 1.00 55.03 H new ATOM 0 HB3 SER A 26 -0.715 -26.295 -5.810 1.00 55.03 H new ATOM 0 HG SER A 26 0.639 -27.532 -7.229 1.00 42.01 H new ATOM 354 N LYS A 27 1.497 -28.519 -2.768 1.00 72.14 N ATOM 355 CA LYS A 27 1.549 -29.691 -1.902 1.00 2.52 C ATOM 356 C LYS A 27 1.682 -29.280 -0.439 1.00 11.51 C ATOM 357 O LYS A 27 0.781 -29.516 0.367 1.00 23.10 O ATOM 358 CB LYS A 27 2.721 -30.591 -2.298 1.00 21.52 C ATOM 359 CG LYS A 27 2.459 -31.417 -3.546 1.00 21.05 C ATOM 360 CD LYS A 27 1.559 -32.605 -3.249 1.00 54.45 C ATOM 361 CE LYS A 27 2.324 -33.728 -2.568 1.00 22.33 C ATOM 362 NZ LYS A 27 3.386 -34.290 -3.448 1.00 0.30 N ATOM 0 H LYS A 27 2.410 -28.167 -3.055 1.00 72.14 H new ATOM 0 HA LYS A 27 0.617 -30.244 -2.023 1.00 2.52 H new ATOM 0 HB2 LYS A 27 3.604 -29.973 -2.460 1.00 21.52 H new ATOM 0 HB3 LYS A 27 2.949 -31.262 -1.470 1.00 21.52 H new ATOM 0 HG2 LYS A 27 1.996 -30.790 -4.308 1.00 21.05 H new ATOM 0 HG3 LYS A 27 3.406 -31.770 -3.955 1.00 21.05 H new ATOM 0 HD2 LYS A 27 0.734 -32.287 -2.612 1.00 54.45 H new ATOM 0 HD3 LYS A 27 1.122 -32.972 -4.177 1.00 54.45 H new ATOM 0 HE2 LYS A 27 2.775 -33.355 -1.648 1.00 22.33 H new ATOM 0 HE3 LYS A 27 1.631 -34.520 -2.285 1.00 22.33 H new ATOM 0 HZ1 LYS A 27 3.626 -35.251 -3.132 1.00 0.30 H new ATOM 0 HZ2 LYS A 27 3.042 -34.324 -4.429 1.00 0.30 H new ATOM 0 HZ3 LYS A 27 4.232 -33.688 -3.399 1.00 0.30 H new ATOM 376 N HIS A 28 2.810 -28.662 -0.102 1.00 52.34 N ATOM 377 CA HIS A 28 3.059 -28.216 1.264 1.00 51.31 C ATOM 378 C HIS A 28 2.214 -26.990 1.598 1.00 70.01 C ATOM 379 O HIS A 28 2.019 -26.657 2.767 1.00 75.20 O ATOM 380 CB HIS A 28 4.542 -27.895 1.456 1.00 75.22 C ATOM 381 CG HIS A 28 5.289 -28.950 2.211 1.00 24.24 C ATOM 382 ND1 HIS A 28 5.092 -29.197 3.554 1.00 62.14 N ATOM 383 CD2 HIS A 28 6.238 -29.826 1.805 1.00 40.13 C ATOM 384 CE1 HIS A 28 5.888 -30.178 3.940 1.00 4.23 C ATOM 385 NE2 HIS A 28 6.594 -30.577 2.898 1.00 71.44 N ATOM 0 H HIS A 28 3.566 -28.459 -0.756 1.00 52.34 H new ATOM 0 HA HIS A 28 2.779 -29.024 1.940 1.00 51.31 H new ATOM 0 HB2 HIS A 28 5.006 -27.762 0.479 1.00 75.22 H new ATOM 0 HB3 HIS A 28 4.635 -26.947 1.985 1.00 75.22 H new ATOM 0 HD2 HIS A 28 6.640 -29.917 0.807 1.00 40.13 H new ATOM 0 HE1 HIS A 28 5.951 -30.585 4.939 1.00 4.23 H new ATOM 0 HE2 HIS A 28 7.291 -31.322 2.904 1.00 71.44 H new ATOM 393 N LYS A 29 1.716 -26.321 0.564 1.00 74.35 N ATOM 394 CA LYS A 29 0.891 -25.133 0.746 1.00 41.42 C ATOM 395 C LYS A 29 1.643 -24.064 1.533 1.00 22.31 C ATOM 396 O LYS A 29 1.206 -23.647 2.605 1.00 34.34 O ATOM 397 CB LYS A 29 -0.408 -25.494 1.469 1.00 53.01 C ATOM 398 CG LYS A 29 -1.117 -26.701 0.879 1.00 54.31 C ATOM 399 CD LYS A 29 -2.553 -26.798 1.368 1.00 24.52 C ATOM 400 CE LYS A 29 -3.151 -28.165 1.072 1.00 64.31 C ATOM 401 NZ LYS A 29 -3.688 -28.247 -0.314 1.00 52.35 N ATOM 0 H LYS A 29 1.870 -26.582 -0.410 1.00 74.35 H new ATOM 0 HA LYS A 29 0.652 -24.733 -0.239 1.00 41.42 H new ATOM 0 HB2 LYS A 29 -0.188 -25.690 2.518 1.00 53.01 H new ATOM 0 HB3 LYS A 29 -1.081 -24.637 1.439 1.00 53.01 H new ATOM 0 HG2 LYS A 29 -1.106 -26.635 -0.209 1.00 54.31 H new ATOM 0 HG3 LYS A 29 -0.578 -27.609 1.149 1.00 54.31 H new ATOM 0 HD2 LYS A 29 -2.587 -26.609 2.441 1.00 24.52 H new ATOM 0 HD3 LYS A 29 -3.155 -26.025 0.890 1.00 24.52 H new ATOM 0 HE2 LYS A 29 -2.390 -28.932 1.213 1.00 64.31 H new ATOM 0 HE3 LYS A 29 -3.950 -28.374 1.784 1.00 64.31 H new ATOM 0 HZ1 LYS A 29 -4.087 -29.194 -0.476 1.00 52.35 H new ATOM 0 HZ2 LYS A 29 -4.432 -27.532 -0.441 1.00 52.35 H new ATOM 0 HZ3 LYS A 29 -2.921 -28.073 -0.994 1.00 52.35 H new ATOM 415 N TRP A 30 2.775 -23.625 0.994 1.00 75.34 N ATOM 416 CA TRP A 30 3.586 -22.604 1.646 1.00 62.02 C ATOM 417 C TRP A 30 4.525 -21.935 0.648 1.00 70.32 C ATOM 418 O TRP A 30 4.677 -22.399 -0.483 1.00 42.50 O ATOM 419 CB TRP A 30 4.393 -23.219 2.791 1.00 41.14 C ATOM 420 CG TRP A 30 5.389 -24.242 2.333 1.00 14.33 C ATOM 421 CD1 TRP A 30 5.529 -24.742 1.070 1.00 14.42 C ATOM 422 CD2 TRP A 30 6.381 -24.890 3.136 1.00 61.30 C ATOM 423 NE1 TRP A 30 6.548 -25.662 1.039 1.00 24.02 N ATOM 424 CE2 TRP A 30 7.088 -25.771 2.294 1.00 51.44 C ATOM 425 CE3 TRP A 30 6.743 -24.812 4.483 1.00 12.44 C ATOM 426 CZ2 TRP A 30 8.133 -26.565 2.757 1.00 71.51 C ATOM 427 CZ3 TRP A 30 7.780 -25.601 4.942 1.00 70.42 C ATOM 428 CH2 TRP A 30 8.466 -26.468 4.081 1.00 72.43 C ATOM 0 H TRP A 30 3.152 -23.960 0.107 1.00 75.34 H new ATOM 0 HA TRP A 30 2.915 -21.846 2.050 1.00 62.02 H new ATOM 0 HB2 TRP A 30 4.917 -22.426 3.324 1.00 41.14 H new ATOM 0 HB3 TRP A 30 3.708 -23.682 3.501 1.00 41.14 H new ATOM 0 HD1 TRP A 30 4.927 -24.456 0.220 1.00 14.42 H new ATOM 0 HE1 TRP A 30 6.854 -26.180 0.215 1.00 24.02 H new ATOM 0 HE3 TRP A 30 6.221 -24.146 5.154 1.00 12.44 H new ATOM 0 HZ2 TRP A 30 8.662 -27.234 2.095 1.00 71.51 H new ATOM 0 HZ3 TRP A 30 8.067 -25.549 5.982 1.00 70.42 H new ATOM 0 HH2 TRP A 30 9.273 -27.071 4.470 1.00 72.43 H new ATOM 439 N CYS A 31 5.153 -20.844 1.072 1.00 10.13 N ATOM 440 CA CYS A 31 6.077 -20.111 0.216 1.00 42.23 C ATOM 441 C CYS A 31 7.474 -20.723 0.273 1.00 11.12 C ATOM 442 O CYS A 31 8.305 -20.326 1.091 1.00 72.53 O ATOM 443 CB CYS A 31 6.135 -18.640 0.634 1.00 63.25 C ATOM 444 SG CYS A 31 4.534 -17.777 0.539 1.00 0.34 S ATOM 0 H CYS A 31 5.038 -20.448 2.005 1.00 10.13 H new ATOM 0 HA CYS A 31 5.713 -20.176 -0.809 1.00 42.23 H new ATOM 0 HB2 CYS A 31 6.509 -18.578 1.656 1.00 63.25 H new ATOM 0 HB3 CYS A 31 6.854 -18.121 -0.000 1.00 63.25 H new ATOM 449 N LYS A 32 7.726 -21.691 -0.601 1.00 33.41 N ATOM 450 CA LYS A 32 9.021 -22.358 -0.652 1.00 62.44 C ATOM 451 C LYS A 32 9.850 -21.847 -1.826 1.00 43.21 C ATOM 452 O LYS A 32 9.412 -20.975 -2.575 1.00 74.24 O ATOM 453 CB LYS A 32 8.834 -23.873 -0.768 1.00 50.23 C ATOM 454 CG LYS A 32 8.071 -24.298 -2.011 1.00 62.11 C ATOM 455 CD LYS A 32 8.995 -24.915 -3.048 1.00 54.23 C ATOM 456 CE LYS A 32 9.557 -26.246 -2.573 1.00 2.52 C ATOM 457 NZ LYS A 32 8.777 -27.398 -3.102 1.00 31.33 N ATOM 0 H LYS A 32 7.050 -22.031 -1.284 1.00 33.41 H new ATOM 0 HA LYS A 32 9.554 -22.133 0.272 1.00 62.44 H new ATOM 0 HB2 LYS A 32 9.813 -24.352 -0.771 1.00 50.23 H new ATOM 0 HB3 LYS A 32 8.305 -24.234 0.114 1.00 50.23 H new ATOM 0 HG2 LYS A 32 7.298 -25.017 -1.737 1.00 62.11 H new ATOM 0 HG3 LYS A 32 7.565 -23.434 -2.441 1.00 62.11 H new ATOM 0 HD2 LYS A 32 8.450 -25.061 -3.981 1.00 54.23 H new ATOM 0 HD3 LYS A 32 9.814 -24.228 -3.261 1.00 54.23 H new ATOM 0 HE2 LYS A 32 10.596 -26.335 -2.890 1.00 2.52 H new ATOM 0 HE3 LYS A 32 9.552 -26.274 -1.483 1.00 2.52 H new ATOM 0 HZ1 LYS A 32 9.192 -28.287 -2.755 1.00 31.33 H new ATOM 0 HZ2 LYS A 32 7.791 -27.327 -2.779 1.00 31.33 H new ATOM 0 HZ3 LYS A 32 8.802 -27.386 -4.142 1.00 31.33 H new ATOM 471 N GLY A 33 11.051 -22.396 -1.981 1.00 24.03 N ATOM 472 CA GLY A 33 11.922 -21.983 -3.066 1.00 73.32 C ATOM 473 C GLY A 33 11.755 -22.844 -4.302 1.00 71.44 C ATOM 474 O GLY A 33 11.917 -24.064 -4.246 1.00 13.41 O ATOM 0 H GLY A 33 11.436 -23.120 -1.374 1.00 24.03 H new ATOM 0 HA2 GLY A 33 11.713 -20.944 -3.320 1.00 73.32 H new ATOM 0 HA3 GLY A 33 12.959 -22.028 -2.733 1.00 73.32 H new ATOM 478 N LYS A 34 11.429 -22.210 -5.424 1.00 35.35 N ATOM 479 CA LYS A 34 11.239 -22.925 -6.680 1.00 72.30 C ATOM 480 C LYS A 34 12.575 -23.400 -7.243 1.00 54.11 C ATOM 481 O LYS A 34 13.363 -22.603 -7.753 1.00 5.12 O ATOM 482 CB LYS A 34 10.533 -22.028 -7.700 1.00 24.14 C ATOM 483 CG LYS A 34 9.781 -22.799 -8.770 1.00 61.05 C ATOM 484 CD LYS A 34 8.673 -21.961 -9.386 1.00 32.31 C ATOM 485 CE LYS A 34 9.234 -20.799 -10.191 1.00 61.30 C ATOM 486 NZ LYS A 34 8.192 -19.780 -10.495 1.00 35.31 N ATOM 0 H LYS A 34 11.291 -21.201 -5.488 1.00 35.35 H new ATOM 0 HA LYS A 34 10.617 -23.798 -6.482 1.00 72.30 H new ATOM 0 HB2 LYS A 34 9.835 -21.376 -7.176 1.00 24.14 H new ATOM 0 HB3 LYS A 34 11.272 -21.385 -8.179 1.00 24.14 H new ATOM 0 HG2 LYS A 34 10.476 -23.114 -9.549 1.00 61.05 H new ATOM 0 HG3 LYS A 34 9.356 -23.704 -8.337 1.00 61.05 H new ATOM 0 HD2 LYS A 34 8.057 -22.588 -10.031 1.00 32.31 H new ATOM 0 HD3 LYS A 34 8.024 -21.579 -8.598 1.00 32.31 H new ATOM 0 HE2 LYS A 34 10.047 -20.332 -9.636 1.00 61.30 H new ATOM 0 HE3 LYS A 34 9.658 -21.174 -11.123 1.00 61.30 H new ATOM 0 HZ1 LYS A 34 8.614 -19.005 -11.045 1.00 35.31 H new ATOM 0 HZ2 LYS A 34 7.428 -20.219 -11.047 1.00 35.31 H new ATOM 0 HZ3 LYS A 34 7.805 -19.403 -9.606 1.00 35.31 H new ATOM 500 N LEU A 35 12.822 -24.702 -7.149 1.00 52.33 N ATOM 501 CA LEU A 35 14.062 -25.283 -7.651 1.00 61.10 C ATOM 502 C LEU A 35 13.863 -25.873 -9.044 1.00 11.25 C ATOM 503 O LEU A 35 13.676 -27.080 -9.197 1.00 14.34 O ATOM 504 CB LEU A 35 14.565 -26.365 -6.694 1.00 2.13 C ATOM 505 CG LEU A 35 15.491 -25.891 -5.572 1.00 72.45 C ATOM 506 CD1 LEU A 35 16.745 -25.253 -6.149 1.00 53.23 C ATOM 507 CD2 LEU A 35 14.765 -24.915 -4.658 1.00 71.04 C ATOM 0 H LEU A 35 12.180 -25.375 -6.730 1.00 52.33 H new ATOM 0 HA LEU A 35 14.806 -24.489 -7.716 1.00 61.10 H new ATOM 0 HB2 LEU A 35 13.701 -26.853 -6.243 1.00 2.13 H new ATOM 0 HB3 LEU A 35 15.091 -27.122 -7.277 1.00 2.13 H new ATOM 0 HG LEU A 35 15.788 -26.758 -4.981 1.00 72.45 H new ATOM 0 HD11 LEU A 35 17.392 -24.922 -5.336 1.00 53.23 H new ATOM 0 HD12 LEU A 35 17.276 -25.982 -6.761 1.00 53.23 H new ATOM 0 HD13 LEU A 35 16.468 -24.397 -6.764 1.00 53.23 H new ATOM 0 HD21 LEU A 35 15.439 -24.588 -3.866 1.00 71.04 H new ATOM 0 HD22 LEU A 35 14.438 -24.050 -5.235 1.00 71.04 H new ATOM 0 HD23 LEU A 35 13.898 -25.406 -4.217 1.00 71.04 H new