USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 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= -1.54 X(o=-1.5,f=-1.6) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.246 X(o=-0.25,f=-0.0016) USER MOD Single : A 17 LYS NZ :NH3+ 174:sc= 0.00475 (180deg=0.00278) USER MOD Single : A 21 ASN : amide:sc= -0.171 X(o=-0.17,f=-0.17) USER MOD Single : A 25 SER OG : rot 177:sc= 0.304 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -137:sc= -0.0838 (180deg=-0.542) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) 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 2.375 -5.762 -0.477 1.00 61.51 N ATOM 23 CA ASP A 3 1.638 -6.818 0.207 1.00 75.31 C ATOM 24 C ASP A 3 2.085 -8.194 -0.276 1.00 74.44 C ATOM 25 O ASP A 3 1.730 -8.624 -1.375 1.00 11.05 O ATOM 26 CB ASP A 3 0.134 -6.648 -0.019 1.00 24.32 C ATOM 27 CG ASP A 3 -0.682 -7.704 0.700 1.00 11.03 C ATOM 28 OD1 ASP A 3 -0.413 -7.951 1.895 1.00 54.40 O ATOM 29 OD2 ASP A 3 -1.590 -8.283 0.069 1.00 54.01 O ATOM 0 HA ASP A 3 1.849 -6.742 1.274 1.00 75.31 H new ATOM 0 HB2 ASP A 3 -0.173 -5.660 0.324 1.00 24.32 H new ATOM 0 HB3 ASP A 3 -0.078 -6.694 -1.087 1.00 24.32 H new ATOM 34 N CYS A 4 2.866 -8.881 0.550 1.00 2.03 N ATOM 35 CA CYS A 4 3.364 -10.208 0.208 1.00 51.23 C ATOM 36 C CYS A 4 3.731 -10.992 1.464 1.00 32.22 C ATOM 37 O CYS A 4 3.640 -10.478 2.580 1.00 53.44 O ATOM 38 CB CYS A 4 4.582 -10.097 -0.711 1.00 51.15 C ATOM 39 SG CYS A 4 5.813 -8.869 -0.169 1.00 42.23 S ATOM 0 H CYS A 4 3.168 -8.540 1.463 1.00 2.03 H new ATOM 0 HA CYS A 4 2.571 -10.743 -0.314 1.00 51.23 H new ATOM 0 HB2 CYS A 4 5.063 -11.073 -0.778 1.00 51.15 H new ATOM 0 HB3 CYS A 4 4.244 -9.838 -1.715 1.00 51.15 H new ATOM 44 N LEU A 5 4.146 -12.240 1.276 1.00 50.15 N ATOM 45 CA LEU A 5 4.528 -13.097 2.393 1.00 15.50 C ATOM 46 C LEU A 5 6.015 -13.431 2.340 1.00 72.14 C ATOM 47 O LEU A 5 6.660 -13.275 1.304 1.00 51.32 O ATOM 48 CB LEU A 5 3.703 -14.385 2.379 1.00 55.43 C ATOM 49 CG LEU A 5 2.184 -14.209 2.347 1.00 51.44 C ATOM 50 CD1 LEU A 5 1.509 -15.483 1.862 1.00 1.44 C ATOM 51 CD2 LEU A 5 1.663 -13.817 3.722 1.00 42.43 C ATOM 0 H LEU A 5 4.227 -12.681 0.360 1.00 50.15 H new ATOM 0 HA LEU A 5 4.329 -12.556 3.318 1.00 15.50 H new ATOM 0 HB2 LEU A 5 3.999 -14.973 1.510 1.00 55.43 H new ATOM 0 HB3 LEU A 5 3.963 -14.969 3.262 1.00 55.43 H new ATOM 0 HG LEU A 5 1.945 -13.407 1.648 1.00 51.44 H new ATOM 0 HD11 LEU A 5 0.429 -15.339 1.846 1.00 1.44 H new ATOM 0 HD12 LEU A 5 1.859 -15.720 0.857 1.00 1.44 H new ATOM 0 HD13 LEU A 5 1.755 -16.304 2.535 1.00 1.44 H new ATOM 0 HD21 LEU A 5 0.581 -13.696 3.680 1.00 42.43 H new ATOM 0 HD22 LEU A 5 1.914 -14.596 4.442 1.00 42.43 H new ATOM 0 HD23 LEU A 5 2.121 -12.877 4.030 1.00 42.43 H new ATOM 63 N GLY A 6 6.553 -13.895 3.464 1.00 53.22 N ATOM 64 CA GLY A 6 7.959 -14.246 3.523 1.00 64.40 C ATOM 65 C GLY A 6 8.215 -15.684 3.117 1.00 63.15 C ATOM 66 O GLY A 6 7.468 -16.255 2.322 1.00 53.31 O ATOM 0 H GLY A 6 6.040 -14.034 4.334 1.00 53.22 H new ATOM 0 HA2 GLY A 6 8.524 -13.581 2.870 1.00 64.40 H new ATOM 0 HA3 GLY A 6 8.328 -14.087 4.536 1.00 64.40 H new ATOM 70 N PHE A 7 9.276 -16.272 3.661 1.00 14.42 N ATOM 71 CA PHE A 7 9.630 -17.651 3.349 1.00 70.25 C ATOM 72 C PHE A 7 8.892 -18.623 4.264 1.00 30.24 C ATOM 73 O PHE A 7 8.565 -18.292 5.404 1.00 25.12 O ATOM 74 CB PHE A 7 11.141 -17.855 3.481 1.00 14.44 C ATOM 75 CG PHE A 7 11.746 -18.616 2.337 1.00 31.41 C ATOM 76 CD1 PHE A 7 11.465 -19.961 2.157 1.00 22.23 C ATOM 77 CD2 PHE A 7 12.596 -17.988 1.442 1.00 50.43 C ATOM 78 CE1 PHE A 7 12.020 -20.665 1.105 1.00 22.11 C ATOM 79 CE2 PHE A 7 13.153 -18.686 0.387 1.00 25.15 C ATOM 80 CZ PHE A 7 12.866 -20.027 0.220 1.00 43.23 C ATOM 0 H PHE A 7 9.905 -15.814 4.320 1.00 14.42 H new ATOM 0 HA PHE A 7 9.332 -17.852 2.320 1.00 70.25 H new ATOM 0 HB2 PHE A 7 11.626 -16.882 3.556 1.00 14.44 H new ATOM 0 HB3 PHE A 7 11.348 -18.386 4.410 1.00 14.44 H new ATOM 0 HD1 PHE A 7 10.804 -20.465 2.847 1.00 22.23 H new ATOM 0 HD2 PHE A 7 12.826 -16.941 1.570 1.00 50.43 H new ATOM 0 HE1 PHE A 7 11.792 -21.713 0.975 1.00 22.11 H new ATOM 0 HE2 PHE A 7 13.812 -18.184 -0.306 1.00 25.15 H new ATOM 0 HZ PHE A 7 13.303 -20.575 -0.602 1.00 43.23 H new ATOM 90 N TRP A 8 8.632 -19.823 3.757 1.00 3.22 N ATOM 91 CA TRP A 8 7.932 -20.843 4.529 1.00 62.52 C ATOM 92 C TRP A 8 6.628 -20.296 5.099 1.00 64.12 C ATOM 93 O TRP A 8 6.204 -20.686 6.187 1.00 51.54 O ATOM 94 CB TRP A 8 8.823 -21.356 5.662 1.00 60.14 C ATOM 95 CG TRP A 8 10.234 -21.625 5.233 1.00 73.24 C ATOM 96 CD1 TRP A 8 11.360 -20.993 5.677 1.00 60.42 C ATOM 97 CD2 TRP A 8 10.667 -22.595 4.273 1.00 23.42 C ATOM 98 NE1 TRP A 8 12.468 -21.513 5.051 1.00 11.53 N ATOM 99 CE2 TRP A 8 12.070 -22.497 4.186 1.00 32.22 C ATOM 100 CE3 TRP A 8 10.008 -23.539 3.481 1.00 51.22 C ATOM 101 CZ2 TRP A 8 12.821 -23.306 3.338 1.00 61.03 C ATOM 102 CZ3 TRP A 8 10.755 -24.341 2.639 1.00 11.50 C ATOM 103 CH2 TRP A 8 12.149 -24.221 2.573 1.00 5.12 C ATOM 0 H TRP A 8 8.895 -20.113 2.815 1.00 3.22 H new ATOM 0 HA TRP A 8 7.695 -21.670 3.860 1.00 62.52 H new ATOM 0 HB2 TRP A 8 8.830 -20.624 6.469 1.00 60.14 H new ATOM 0 HB3 TRP A 8 8.393 -22.272 6.066 1.00 60.14 H new ATOM 0 HD1 TRP A 8 11.378 -20.201 6.412 1.00 60.42 H new ATOM 0 HE1 TRP A 8 13.431 -21.214 5.206 1.00 11.53 H new ATOM 0 HE3 TRP A 8 8.934 -23.640 3.526 1.00 51.22 H new ATOM 0 HZ2 TRP A 8 13.896 -23.215 3.285 1.00 61.03 H new ATOM 0 HZ3 TRP A 8 10.255 -25.073 2.021 1.00 11.50 H new ATOM 0 HH2 TRP A 8 12.705 -24.863 1.905 1.00 5.12 H new ATOM 114 N SER A 9 5.997 -19.391 4.357 1.00 20.35 N ATOM 115 CA SER A 9 4.743 -18.788 4.792 1.00 55.13 C ATOM 116 C SER A 9 3.555 -19.437 4.087 1.00 20.15 C ATOM 117 O SER A 9 3.484 -19.459 2.859 1.00 22.31 O ATOM 118 CB SER A 9 4.753 -17.283 4.515 1.00 24.25 C ATOM 119 OG SER A 9 3.937 -16.589 5.442 1.00 14.41 O ATOM 0 H SER A 9 6.333 -19.060 3.453 1.00 20.35 H new ATOM 0 HA SER A 9 4.642 -18.953 5.865 1.00 55.13 H new ATOM 0 HB2 SER A 9 5.774 -16.906 4.571 1.00 24.25 H new ATOM 0 HB3 SER A 9 4.399 -17.094 3.501 1.00 24.25 H new ATOM 0 HG SER A 9 4.084 -15.625 5.349 1.00 14.41 H new ATOM 125 N ALA A 10 2.624 -19.965 4.876 1.00 42.04 N ATOM 126 CA ALA A 10 1.438 -20.613 4.329 1.00 25.22 C ATOM 127 C ALA A 10 0.739 -19.714 3.316 1.00 13.40 C ATOM 128 O ALA A 10 0.575 -18.515 3.544 1.00 14.31 O ATOM 129 CB ALA A 10 0.482 -20.994 5.449 1.00 13.02 C ATOM 0 H ALA A 10 2.668 -19.957 5.895 1.00 42.04 H new ATOM 0 HA ALA A 10 1.754 -21.519 3.812 1.00 25.22 H new ATOM 0 HB1 ALA A 10 -0.399 -21.477 5.027 1.00 13.02 H new ATOM 0 HB2 ALA A 10 0.979 -21.681 6.134 1.00 13.02 H new ATOM 0 HB3 ALA A 10 0.180 -20.097 5.990 1.00 13.02 H new ATOM 135 N CYS A 11 0.329 -20.299 2.196 1.00 74.11 N ATOM 136 CA CYS A 11 -0.353 -19.551 1.146 1.00 3.25 C ATOM 137 C CYS A 11 -1.298 -20.455 0.360 1.00 42.41 C ATOM 138 O CYS A 11 -1.473 -21.626 0.693 1.00 41.15 O ATOM 139 CB CYS A 11 0.668 -18.915 0.200 1.00 14.33 C ATOM 140 SG CYS A 11 1.903 -20.082 -0.454 1.00 65.11 S ATOM 0 H CYS A 11 0.457 -21.290 1.992 1.00 74.11 H new ATOM 0 HA CYS A 11 -0.941 -18.764 1.618 1.00 3.25 H new ATOM 0 HB2 CYS A 11 0.138 -18.458 -0.635 1.00 14.33 H new ATOM 0 HB3 CYS A 11 1.185 -18.113 0.727 1.00 14.33 H new ATOM 145 N ASN A 12 -1.904 -19.901 -0.685 1.00 51.31 N ATOM 146 CA ASN A 12 -2.832 -20.656 -1.519 1.00 63.23 C ATOM 147 C ASN A 12 -2.222 -20.943 -2.888 1.00 72.22 C ATOM 148 O ASN A 12 -1.545 -20.104 -3.482 1.00 23.00 O ATOM 149 CB ASN A 12 -4.144 -19.887 -1.684 1.00 72.31 C ATOM 150 CG ASN A 12 -5.359 -20.789 -1.582 1.00 52.05 C ATOM 151 OD1 ASN A 12 -5.603 -21.406 -0.545 1.00 60.15 O ATOM 152 ND2 ASN A 12 -6.128 -20.869 -2.662 1.00 72.21 N ATOM 0 H ASN A 12 -1.769 -18.932 -0.974 1.00 51.31 H new ATOM 0 HA ASN A 12 -3.036 -21.606 -1.025 1.00 63.23 H new ATOM 0 HB2 ASN A 12 -4.206 -19.111 -0.921 1.00 72.31 H new ATOM 0 HB3 ASN A 12 -4.148 -19.384 -2.651 1.00 72.31 H new ATOM 0 HD21 ASN A 12 -6.959 -21.460 -2.653 1.00 72.21 H new ATOM 0 HD22 ASN A 12 -5.887 -20.340 -3.500 1.00 72.21 H new ATOM 159 N PRO A 13 -2.468 -22.157 -3.403 1.00 30.45 N ATOM 160 CA PRO A 13 -1.954 -22.583 -4.708 1.00 23.25 C ATOM 161 C PRO A 13 -2.626 -21.850 -5.863 1.00 50.30 C ATOM 162 O PRO A 13 -2.097 -21.802 -6.974 1.00 0.23 O ATOM 163 CB PRO A 13 -2.292 -24.075 -4.752 1.00 61.43 C ATOM 164 CG PRO A 13 -3.459 -24.227 -3.839 1.00 1.12 C ATOM 165 CD PRO A 13 -3.268 -23.208 -2.750 1.00 5.31 C ATOM 0 HA PRO A 13 -0.891 -22.369 -4.817 1.00 23.25 H new ATOM 0 HB2 PRO A 13 -2.537 -24.395 -5.765 1.00 61.43 H new ATOM 0 HB3 PRO A 13 -1.449 -24.682 -4.421 1.00 61.43 H new ATOM 0 HG2 PRO A 13 -4.395 -24.059 -4.371 1.00 1.12 H new ATOM 0 HG3 PRO A 13 -3.503 -25.235 -3.427 1.00 1.12 H new ATOM 0 HD2 PRO A 13 -4.221 -22.822 -2.389 1.00 5.31 H new ATOM 0 HD3 PRO A 13 -2.750 -23.631 -1.890 1.00 5.31 H new ATOM 173 N LYS A 14 -3.795 -21.278 -5.595 1.00 33.53 N ATOM 174 CA LYS A 14 -4.540 -20.545 -6.611 1.00 73.22 C ATOM 175 C LYS A 14 -4.243 -19.051 -6.532 1.00 20.23 C ATOM 176 O LYS A 14 -4.489 -18.309 -7.481 1.00 54.31 O ATOM 177 CB LYS A 14 -6.042 -20.787 -6.445 1.00 54.44 C ATOM 178 CG LYS A 14 -6.406 -22.249 -6.255 1.00 50.03 C ATOM 179 CD LYS A 14 -7.906 -22.435 -6.097 1.00 2.55 C ATOM 180 CE LYS A 14 -8.233 -23.724 -5.359 1.00 1.23 C ATOM 181 NZ LYS A 14 -9.687 -23.839 -5.061 1.00 14.42 N ATOM 0 H LYS A 14 -4.247 -21.308 -4.681 1.00 33.53 H new ATOM 0 HA LYS A 14 -4.225 -20.908 -7.589 1.00 73.22 H new ATOM 0 HB2 LYS A 14 -6.400 -20.218 -5.587 1.00 54.44 H new ATOM 0 HB3 LYS A 14 -6.562 -20.403 -7.322 1.00 54.44 H new ATOM 0 HG2 LYS A 14 -6.055 -22.826 -7.110 1.00 50.03 H new ATOM 0 HG3 LYS A 14 -5.895 -22.641 -5.375 1.00 50.03 H new ATOM 0 HD2 LYS A 14 -8.324 -21.587 -5.554 1.00 2.55 H new ATOM 0 HD3 LYS A 14 -8.378 -22.447 -7.080 1.00 2.55 H new ATOM 0 HE2 LYS A 14 -7.917 -24.577 -5.960 1.00 1.23 H new ATOM 0 HE3 LYS A 14 -7.667 -23.763 -4.428 1.00 1.23 H new ATOM 0 HZ1 LYS A 14 -9.869 -24.731 -4.558 1.00 14.42 H new ATOM 0 HZ2 LYS A 14 -9.984 -23.039 -4.466 1.00 14.42 H new ATOM 0 HZ3 LYS A 14 -10.226 -23.828 -5.951 1.00 14.42 H new ATOM 195 N ASN A 15 -3.711 -18.618 -5.394 1.00 23.05 N ATOM 196 CA ASN A 15 -3.379 -17.212 -5.191 1.00 61.41 C ATOM 197 C ASN A 15 -2.067 -17.068 -4.425 1.00 52.24 C ATOM 198 O ASN A 15 -2.062 -16.946 -3.200 1.00 61.23 O ATOM 199 CB ASN A 15 -4.505 -16.505 -4.434 1.00 42.13 C ATOM 200 CG ASN A 15 -4.412 -14.995 -4.539 1.00 2.23 C ATOM 201 OD1 ASN A 15 -4.545 -14.427 -5.623 1.00 34.02 O ATOM 202 ND2 ASN A 15 -4.181 -14.337 -3.408 1.00 52.14 N ATOM 0 H ASN A 15 -3.500 -19.220 -4.598 1.00 23.05 H new ATOM 0 HA ASN A 15 -3.261 -16.747 -6.170 1.00 61.41 H new ATOM 0 HB2 ASN A 15 -5.467 -16.835 -4.827 1.00 42.13 H new ATOM 0 HB3 ASN A 15 -4.472 -16.796 -3.384 1.00 42.13 H new ATOM 0 HD21 ASN A 15 -4.107 -13.320 -3.416 1.00 52.14 H new ATOM 0 HD22 ASN A 15 -4.077 -14.849 -2.532 1.00 52.14 H new ATOM 209 N ASP A 16 -0.958 -17.082 -5.156 1.00 2.51 N ATOM 210 CA ASP A 16 0.361 -16.950 -4.546 1.00 74.34 C ATOM 211 C ASP A 16 0.649 -15.497 -4.183 1.00 42.04 C ATOM 212 O ASP A 16 0.828 -14.650 -5.059 1.00 75.44 O ATOM 213 CB ASP A 16 1.439 -17.476 -5.495 1.00 1.10 C ATOM 214 CG ASP A 16 2.834 -17.054 -5.077 1.00 12.34 C ATOM 215 OD1 ASP A 16 3.185 -15.874 -5.287 1.00 0.31 O ATOM 216 OD2 ASP A 16 3.574 -17.903 -4.538 1.00 72.12 O ATOM 0 H ASP A 16 -0.945 -17.183 -6.171 1.00 2.51 H new ATOM 0 HA ASP A 16 0.373 -17.542 -3.631 1.00 74.34 H new ATOM 0 HB2 ASP A 16 1.387 -18.564 -5.532 1.00 1.10 H new ATOM 0 HB3 ASP A 16 1.240 -17.113 -6.503 1.00 1.10 H new ATOM 221 N LYS A 17 0.693 -15.214 -2.886 1.00 33.11 N ATOM 222 CA LYS A 17 0.960 -13.864 -2.405 1.00 54.43 C ATOM 223 C LYS A 17 2.320 -13.789 -1.719 1.00 60.14 C ATOM 224 O LYS A 17 2.530 -12.974 -0.821 1.00 13.14 O ATOM 225 CB LYS A 17 -0.137 -13.419 -1.435 1.00 75.23 C ATOM 226 CG LYS A 17 -1.477 -13.167 -2.106 1.00 43.10 C ATOM 227 CD LYS A 17 -1.456 -11.890 -2.929 1.00 54.30 C ATOM 228 CE LYS A 17 -1.642 -10.660 -2.054 1.00 12.32 C ATOM 229 NZ LYS A 17 -3.081 -10.375 -1.795 1.00 61.21 N ATOM 0 H LYS A 17 0.547 -15.903 -2.148 1.00 33.11 H new ATOM 0 HA LYS A 17 0.969 -13.195 -3.265 1.00 54.43 H new ATOM 0 HB2 LYS A 17 -0.263 -14.182 -0.667 1.00 75.23 H new ATOM 0 HB3 LYS A 17 0.184 -12.508 -0.930 1.00 75.23 H new ATOM 0 HG2 LYS A 17 -1.728 -14.011 -2.748 1.00 43.10 H new ATOM 0 HG3 LYS A 17 -2.258 -13.100 -1.348 1.00 43.10 H new ATOM 0 HD2 LYS A 17 -0.510 -11.817 -3.465 1.00 54.30 H new ATOM 0 HD3 LYS A 17 -2.245 -11.927 -3.680 1.00 54.30 H new ATOM 0 HE2 LYS A 17 -1.125 -10.807 -1.106 1.00 12.32 H new ATOM 0 HE3 LYS A 17 -1.182 -9.798 -2.537 1.00 12.32 H new ATOM 0 HZ1 LYS A 17 -3.163 -9.593 -1.115 1.00 61.21 H new ATOM 0 HZ2 LYS A 17 -3.548 -10.110 -2.686 1.00 61.21 H new ATOM 0 HZ3 LYS A 17 -3.538 -11.223 -1.404 1.00 61.21 H new ATOM 243 N CYS A 18 3.242 -14.644 -2.150 1.00 1.32 N ATOM 244 CA CYS A 18 4.583 -14.674 -1.578 1.00 70.44 C ATOM 245 C CYS A 18 5.432 -13.528 -2.121 1.00 31.21 C ATOM 246 O CYS A 18 5.048 -12.856 -3.079 1.00 25.41 O ATOM 247 CB CYS A 18 5.259 -16.013 -1.883 1.00 1.34 C ATOM 248 SG CYS A 18 4.216 -17.467 -1.542 1.00 61.03 S ATOM 0 H CYS A 18 3.085 -15.325 -2.893 1.00 1.32 H new ATOM 0 HA CYS A 18 4.494 -14.556 -0.498 1.00 70.44 H new ATOM 0 HB2 CYS A 18 5.553 -16.028 -2.932 1.00 1.34 H new ATOM 0 HB3 CYS A 18 6.173 -16.089 -1.294 1.00 1.34 H new ATOM 253 N CYS A 19 6.587 -13.311 -1.502 1.00 3.33 N ATOM 254 CA CYS A 19 7.492 -12.247 -1.921 1.00 14.32 C ATOM 255 C CYS A 19 8.851 -12.814 -2.320 1.00 51.20 C ATOM 256 O CYS A 19 9.042 -14.029 -2.354 1.00 42.12 O ATOM 257 CB CYS A 19 7.664 -11.223 -0.797 1.00 31.23 C ATOM 258 SG CYS A 19 7.452 -9.493 -1.327 1.00 64.45 S ATOM 0 H CYS A 19 6.919 -13.858 -0.708 1.00 3.33 H new ATOM 0 HA CYS A 19 7.055 -11.754 -2.789 1.00 14.32 H new ATOM 0 HB2 CYS A 19 6.944 -11.441 -0.008 1.00 31.23 H new ATOM 0 HB3 CYS A 19 8.657 -11.340 -0.363 1.00 31.23 H new ATOM 263 N ALA A 20 9.792 -11.924 -2.621 1.00 35.41 N ATOM 264 CA ALA A 20 11.133 -12.335 -3.015 1.00 62.43 C ATOM 265 C ALA A 20 11.085 -13.333 -4.168 1.00 23.25 C ATOM 266 O ALA A 20 11.973 -14.173 -4.311 1.00 40.53 O ATOM 267 CB ALA A 20 11.873 -12.933 -1.827 1.00 73.14 C ATOM 0 H ALA A 20 9.649 -10.914 -2.599 1.00 35.41 H new ATOM 0 HA ALA A 20 11.671 -11.451 -3.356 1.00 62.43 H new ATOM 0 HB1 ALA A 20 12.873 -13.236 -2.136 1.00 73.14 H new ATOM 0 HB2 ALA A 20 11.948 -12.190 -1.033 1.00 73.14 H new ATOM 0 HB3 ALA A 20 11.328 -13.803 -1.459 1.00 73.14 H new ATOM 273 N ASN A 21 10.042 -13.236 -4.986 1.00 3.34 N ATOM 274 CA ASN A 21 9.878 -14.131 -6.125 1.00 23.21 C ATOM 275 C ASN A 21 9.735 -15.578 -5.663 1.00 71.22 C ATOM 276 O ASN A 21 10.127 -16.508 -6.369 1.00 23.51 O ATOM 277 CB ASN A 21 11.070 -14.003 -7.076 1.00 72.43 C ATOM 278 CG ASN A 21 11.553 -12.572 -7.209 1.00 13.10 C ATOM 279 OD1 ASN A 21 10.802 -11.687 -7.620 1.00 73.45 O ATOM 280 ND2 ASN A 21 12.812 -12.338 -6.860 1.00 44.02 N ATOM 0 H ASN A 21 9.298 -12.546 -4.881 1.00 3.34 H new ATOM 0 HA ASN A 21 8.968 -13.845 -6.653 1.00 23.21 H new ATOM 0 HB2 ASN A 21 11.887 -14.627 -6.715 1.00 72.43 H new ATOM 0 HB3 ASN A 21 10.789 -14.382 -8.059 1.00 72.43 H new ATOM 0 HD21 ASN A 21 13.193 -11.394 -6.927 1.00 44.02 H new ATOM 0 HD22 ASN A 21 13.399 -13.102 -6.525 1.00 44.02 H new ATOM 287 N LEU A 22 9.170 -15.761 -4.475 1.00 12.10 N ATOM 288 CA LEU A 22 8.973 -17.095 -3.918 1.00 42.12 C ATOM 289 C LEU A 22 7.917 -17.864 -4.706 1.00 1.40 C ATOM 290 O LEU A 22 7.351 -17.350 -5.671 1.00 42.20 O ATOM 291 CB LEU A 22 8.561 -17.000 -2.448 1.00 54.23 C ATOM 292 CG LEU A 22 9.685 -16.710 -1.453 1.00 54.41 C ATOM 293 CD1 LEU A 22 9.141 -15.987 -0.230 1.00 22.41 C ATOM 294 CD2 LEU A 22 10.383 -17.999 -1.047 1.00 3.12 C ATOM 0 H LEU A 22 8.840 -15.002 -3.878 1.00 12.10 H new ATOM 0 HA LEU A 22 9.917 -17.635 -3.990 1.00 42.12 H new ATOM 0 HB2 LEU A 22 7.808 -16.218 -2.352 1.00 54.23 H new ATOM 0 HB3 LEU A 22 8.084 -17.938 -2.164 1.00 54.23 H new ATOM 0 HG LEU A 22 10.416 -16.062 -1.937 1.00 54.41 H new ATOM 0 HD11 LEU A 22 9.955 -15.789 0.467 1.00 22.41 H new ATOM 0 HD12 LEU A 22 8.688 -15.044 -0.536 1.00 22.41 H new ATOM 0 HD13 LEU A 22 8.390 -16.609 0.256 1.00 22.41 H new ATOM 0 HD21 LEU A 22 11.180 -17.774 -0.339 1.00 3.12 H new ATOM 0 HD22 LEU A 22 9.663 -18.672 -0.581 1.00 3.12 H new ATOM 0 HD23 LEU A 22 10.807 -18.477 -1.930 1.00 3.12 H new ATOM 306 N VAL A 23 7.655 -19.097 -4.286 1.00 72.45 N ATOM 307 CA VAL A 23 6.664 -19.936 -4.950 1.00 62.14 C ATOM 308 C VAL A 23 5.750 -20.614 -3.936 1.00 72.13 C ATOM 309 O VAL A 23 6.187 -21.004 -2.853 1.00 73.01 O ATOM 310 CB VAL A 23 7.335 -21.015 -5.822 1.00 1.53 C ATOM 311 CG1 VAL A 23 8.267 -21.876 -4.983 1.00 11.43 C ATOM 312 CG2 VAL A 23 6.284 -21.870 -6.514 1.00 3.43 C ATOM 0 H VAL A 23 8.115 -19.537 -3.489 1.00 72.45 H new ATOM 0 HA VAL A 23 6.071 -19.281 -5.588 1.00 62.14 H new ATOM 0 HB VAL A 23 7.930 -20.519 -6.589 1.00 1.53 H new ATOM 0 HG11 VAL A 23 8.732 -22.632 -5.616 1.00 11.43 H new ATOM 0 HG12 VAL A 23 9.040 -21.249 -4.539 1.00 11.43 H new ATOM 0 HG13 VAL A 23 7.698 -22.364 -4.192 1.00 11.43 H new ATOM 0 HG21 VAL A 23 6.776 -22.627 -7.126 1.00 3.43 H new ATOM 0 HG22 VAL A 23 5.661 -22.358 -5.765 1.00 3.43 H new ATOM 0 HG23 VAL A 23 5.662 -21.239 -7.148 1.00 3.43 H new ATOM 322 N CYS A 24 4.478 -20.752 -4.295 1.00 33.44 N ATOM 323 CA CYS A 24 3.500 -21.384 -3.417 1.00 13.53 C ATOM 324 C CYS A 24 3.305 -22.852 -3.785 1.00 44.43 C ATOM 325 O CYS A 24 2.547 -23.178 -4.698 1.00 34.01 O ATOM 326 CB CYS A 24 2.162 -20.645 -3.495 1.00 31.42 C ATOM 327 SG CYS A 24 1.073 -20.927 -2.062 1.00 13.20 S ATOM 0 H CYS A 24 4.100 -20.435 -5.188 1.00 33.44 H new ATOM 0 HA CYS A 24 3.878 -21.332 -2.396 1.00 13.53 H new ATOM 0 HB2 CYS A 24 2.354 -19.576 -3.587 1.00 31.42 H new ATOM 0 HB3 CYS A 24 1.640 -20.954 -4.401 1.00 31.42 H new ATOM 332 N SER A 25 3.996 -23.732 -3.069 1.00 25.34 N ATOM 333 CA SER A 25 3.903 -25.165 -3.322 1.00 61.30 C ATOM 334 C SER A 25 2.474 -25.661 -3.121 1.00 41.41 C ATOM 335 O SER A 25 1.905 -25.526 -2.038 1.00 24.23 O ATOM 336 CB SER A 25 4.855 -25.931 -2.400 1.00 55.43 C ATOM 337 OG SER A 25 4.538 -27.312 -2.373 1.00 54.42 O ATOM 0 H SER A 25 4.627 -23.478 -2.309 1.00 25.34 H new ATOM 0 HA SER A 25 4.189 -25.345 -4.358 1.00 61.30 H new ATOM 0 HB2 SER A 25 5.882 -25.797 -2.740 1.00 55.43 H new ATOM 0 HB3 SER A 25 4.797 -25.522 -1.391 1.00 55.43 H new ATOM 0 HG SER A 25 5.190 -27.787 -1.816 1.00 54.42 H new ATOM 343 N SER A 26 1.900 -26.234 -4.174 1.00 12.12 N ATOM 344 CA SER A 26 0.536 -26.746 -4.116 1.00 32.33 C ATOM 345 C SER A 26 0.452 -27.966 -3.203 1.00 1.00 C ATOM 346 O SER A 26 -0.637 -28.421 -2.853 1.00 70.45 O ATOM 347 CB SER A 26 0.045 -27.110 -5.518 1.00 60.23 C ATOM 348 OG SER A 26 0.045 -28.514 -5.710 1.00 64.25 O ATOM 0 H SER A 26 2.358 -26.355 -5.077 1.00 12.12 H new ATOM 0 HA SER A 26 -0.102 -25.963 -3.707 1.00 32.33 H new ATOM 0 HB2 SER A 26 -0.962 -26.719 -5.667 1.00 60.23 H new ATOM 0 HB3 SER A 26 0.684 -26.638 -6.264 1.00 60.23 H new ATOM 0 HG SER A 26 -0.275 -28.721 -6.613 1.00 64.25 H new ATOM 354 N LYS A 27 1.611 -28.491 -2.820 1.00 1.00 N ATOM 355 CA LYS A 27 1.672 -29.657 -1.947 1.00 20.11 C ATOM 356 C LYS A 27 1.783 -29.237 -0.485 1.00 14.13 C ATOM 357 O LYS A 27 0.877 -29.483 0.313 1.00 62.53 O ATOM 358 CB LYS A 27 2.862 -30.542 -2.326 1.00 11.13 C ATOM 359 CG LYS A 27 2.589 -31.455 -3.509 1.00 11.53 C ATOM 360 CD LYS A 27 1.646 -32.586 -3.134 1.00 43.03 C ATOM 361 CE LYS A 27 2.335 -33.616 -2.252 1.00 71.34 C ATOM 362 NZ LYS A 27 3.524 -34.213 -2.921 1.00 43.41 N ATOM 0 H LYS A 27 2.521 -28.127 -3.101 1.00 1.00 H new ATOM 0 HA LYS A 27 0.750 -30.224 -2.075 1.00 20.11 H new ATOM 0 HB2 LYS A 27 3.717 -29.907 -2.558 1.00 11.13 H new ATOM 0 HB3 LYS A 27 3.141 -31.150 -1.465 1.00 11.13 H new ATOM 0 HG2 LYS A 27 2.157 -30.876 -4.325 1.00 11.53 H new ATOM 0 HG3 LYS A 27 3.529 -31.869 -3.874 1.00 11.53 H new ATOM 0 HD2 LYS A 27 0.779 -32.181 -2.613 1.00 43.03 H new ATOM 0 HD3 LYS A 27 1.277 -33.069 -4.039 1.00 43.03 H new ATOM 0 HE2 LYS A 27 2.642 -33.147 -1.317 1.00 71.34 H new ATOM 0 HE3 LYS A 27 1.628 -34.405 -1.995 1.00 71.34 H new ATOM 0 HZ1 LYS A 27 3.535 -35.240 -2.758 1.00 43.41 H new ATOM 0 HZ2 LYS A 27 3.478 -34.025 -3.943 1.00 43.41 H new ATOM 0 HZ3 LYS A 27 4.391 -33.792 -2.530 1.00 43.41 H new ATOM 376 N HIS A 28 2.897 -28.600 -0.139 1.00 41.14 N ATOM 377 CA HIS A 28 3.125 -28.143 1.227 1.00 34.41 C ATOM 378 C HIS A 28 2.254 -26.932 1.547 1.00 30.13 C ATOM 379 O HIS A 28 2.041 -26.598 2.713 1.00 51.21 O ATOM 380 CB HIS A 28 4.599 -27.795 1.432 1.00 1.20 C ATOM 381 CG HIS A 28 5.362 -28.838 2.190 1.00 55.24 C ATOM 382 ND1 HIS A 28 5.954 -29.926 1.584 1.00 51.43 N ATOM 383 CD2 HIS A 28 5.628 -28.954 3.512 1.00 43.25 C ATOM 384 CE1 HIS A 28 6.550 -30.667 2.500 1.00 5.42 C ATOM 385 NE2 HIS A 28 6.368 -30.099 3.679 1.00 43.53 N ATOM 0 H HIS A 28 3.656 -28.388 -0.786 1.00 41.14 H new ATOM 0 HA HIS A 28 2.854 -28.953 1.905 1.00 34.41 H new ATOM 0 HB2 HIS A 28 5.068 -27.649 0.459 1.00 1.20 H new ATOM 0 HB3 HIS A 28 4.669 -26.847 1.965 1.00 1.20 H new ATOM 0 HD2 HIS A 28 5.316 -28.273 4.290 1.00 43.25 H new ATOM 0 HE1 HIS A 28 7.094 -31.582 2.317 1.00 5.42 H new ATOM 0 HE2 HIS A 28 6.720 -30.453 4.568 1.00 43.53 H new ATOM 393 N LYS A 29 1.754 -26.277 0.505 1.00 34.21 N ATOM 394 CA LYS A 29 0.906 -25.103 0.674 1.00 74.11 C ATOM 395 C LYS A 29 1.629 -24.019 1.467 1.00 33.31 C ATOM 396 O LYS A 29 1.171 -23.608 2.533 1.00 52.50 O ATOM 397 CB LYS A 29 -0.396 -25.486 1.382 1.00 3.03 C ATOM 398 CG LYS A 29 -1.068 -26.715 0.796 1.00 32.45 C ATOM 399 CD LYS A 29 -2.484 -26.880 1.322 1.00 33.31 C ATOM 400 CE LYS A 29 -2.981 -28.307 1.148 1.00 22.41 C ATOM 401 NZ LYS A 29 -4.277 -28.533 1.846 1.00 51.43 N ATOM 0 H LYS A 29 1.921 -26.539 -0.466 1.00 34.21 H new ATOM 0 HA LYS A 29 0.672 -24.709 -0.315 1.00 74.11 H new ATOM 0 HB2 LYS A 29 -0.187 -25.665 2.437 1.00 3.03 H new ATOM 0 HB3 LYS A 29 -1.088 -24.645 1.332 1.00 3.03 H new ATOM 0 HG2 LYS A 29 -1.090 -26.636 -0.291 1.00 32.45 H new ATOM 0 HG3 LYS A 29 -0.483 -27.602 1.039 1.00 32.45 H new ATOM 0 HD2 LYS A 29 -2.515 -26.609 2.377 1.00 33.31 H new ATOM 0 HD3 LYS A 29 -3.150 -26.195 0.797 1.00 33.31 H new ATOM 0 HE2 LYS A 29 -3.098 -28.524 0.086 1.00 22.41 H new ATOM 0 HE3 LYS A 29 -2.235 -29.001 1.535 1.00 22.41 H new ATOM 0 HZ1 LYS A 29 -4.581 -29.517 1.703 1.00 51.43 H new ATOM 0 HZ2 LYS A 29 -4.160 -28.351 2.863 1.00 51.43 H new ATOM 0 HZ3 LYS A 29 -4.996 -27.889 1.460 1.00 51.43 H new ATOM 415 N TRP A 30 2.758 -23.561 0.940 1.00 61.02 N ATOM 416 CA TRP A 30 3.543 -22.523 1.599 1.00 62.42 C ATOM 417 C TRP A 30 4.481 -21.840 0.610 1.00 63.10 C ATOM 418 O TRP A 30 4.656 -22.304 -0.517 1.00 50.34 O ATOM 419 CB TRP A 30 4.348 -23.120 2.755 1.00 74.43 C ATOM 420 CG TRP A 30 5.368 -24.125 2.312 1.00 74.32 C ATOM 421 CD1 TRP A 30 5.531 -24.626 1.052 1.00 62.50 C ATOM 422 CD2 TRP A 30 6.363 -24.752 3.128 1.00 64.05 C ATOM 423 NE1 TRP A 30 6.569 -25.527 1.035 1.00 32.14 N ATOM 424 CE2 TRP A 30 7.096 -25.621 2.296 1.00 64.30 C ATOM 425 CE3 TRP A 30 6.709 -24.662 4.479 1.00 73.14 C ATOM 426 CZ2 TRP A 30 8.151 -26.394 2.774 1.00 63.34 C ATOM 427 CZ3 TRP A 30 7.756 -25.430 4.951 1.00 33.31 C ATOM 428 CH2 TRP A 30 8.468 -26.287 4.101 1.00 54.44 C ATOM 0 H TRP A 30 3.151 -23.891 0.059 1.00 61.02 H new ATOM 0 HA TRP A 30 2.854 -21.776 1.993 1.00 62.42 H new ATOM 0 HB2 TRP A 30 4.851 -22.315 3.292 1.00 74.43 H new ATOM 0 HB3 TRP A 30 3.663 -23.594 3.459 1.00 74.43 H new ATOM 0 HD1 TRP A 30 4.932 -24.354 0.195 1.00 62.50 H new ATOM 0 HE1 TRP A 30 6.894 -26.042 0.217 1.00 32.14 H new ATOM 0 HE3 TRP A 30 6.168 -24.004 5.142 1.00 73.14 H new ATOM 0 HZ2 TRP A 30 8.700 -27.055 2.120 1.00 63.34 H new ATOM 0 HZ3 TRP A 30 8.031 -25.369 5.994 1.00 33.31 H new ATOM 0 HH2 TRP A 30 9.282 -26.874 4.501 1.00 54.44 H new ATOM 439 N CYS A 31 5.083 -20.736 1.039 1.00 45.24 N ATOM 440 CA CYS A 31 6.004 -19.988 0.191 1.00 61.01 C ATOM 441 C CYS A 31 7.412 -20.573 0.268 1.00 14.32 C ATOM 442 O CYS A 31 8.224 -20.157 1.094 1.00 5.22 O ATOM 443 CB CYS A 31 6.029 -18.515 0.604 1.00 75.02 C ATOM 444 SG CYS A 31 4.410 -17.686 0.498 1.00 33.31 S ATOM 0 H CYS A 31 4.950 -20.339 1.969 1.00 45.24 H new ATOM 0 HA CYS A 31 5.653 -20.064 -0.838 1.00 61.01 H new ATOM 0 HB2 CYS A 31 6.396 -18.442 1.628 1.00 75.02 H new ATOM 0 HB3 CYS A 31 6.740 -17.983 -0.029 1.00 75.02 H new ATOM 449 N LYS A 32 7.693 -21.540 -0.598 1.00 52.23 N ATOM 450 CA LYS A 32 9.002 -22.182 -0.631 1.00 15.21 C ATOM 451 C LYS A 32 9.835 -21.660 -1.797 1.00 11.41 C ATOM 452 O LYS A 32 9.390 -20.797 -2.553 1.00 62.11 O ATOM 453 CB LYS A 32 8.845 -23.700 -0.742 1.00 30.12 C ATOM 454 CG LYS A 32 8.109 -24.146 -1.994 1.00 1.14 C ATOM 455 CD LYS A 32 9.060 -24.744 -3.016 1.00 44.15 C ATOM 456 CE LYS A 32 9.666 -26.047 -2.519 1.00 60.51 C ATOM 457 NZ LYS A 32 10.311 -26.815 -3.620 1.00 73.22 N ATOM 0 H LYS A 32 7.031 -21.897 -1.287 1.00 52.23 H new ATOM 0 HA LYS A 32 9.520 -21.943 0.298 1.00 15.21 H new ATOM 0 HB2 LYS A 32 9.833 -24.161 -0.728 1.00 30.12 H new ATOM 0 HB3 LYS A 32 8.310 -24.066 0.134 1.00 30.12 H new ATOM 0 HG2 LYS A 32 7.350 -24.881 -1.728 1.00 1.14 H new ATOM 0 HG3 LYS A 32 7.589 -23.295 -2.434 1.00 1.14 H new ATOM 0 HD2 LYS A 32 8.527 -24.923 -3.950 1.00 44.15 H new ATOM 0 HD3 LYS A 32 9.856 -24.032 -3.234 1.00 44.15 H new ATOM 0 HE2 LYS A 32 10.403 -25.833 -1.745 1.00 60.51 H new ATOM 0 HE3 LYS A 32 8.889 -26.656 -2.058 1.00 60.51 H new ATOM 0 HZ1 LYS A 32 10.712 -27.696 -3.240 1.00 73.22 H new ATOM 0 HZ2 LYS A 32 9.602 -27.042 -4.346 1.00 73.22 H new ATOM 0 HZ3 LYS A 32 11.070 -26.244 -4.043 1.00 73.22 H new ATOM 471 N GLY A 33 11.046 -22.190 -1.937 1.00 43.31 N ATOM 472 CA GLY A 33 11.921 -21.765 -3.014 1.00 64.42 C ATOM 473 C GLY A 33 11.789 -22.638 -4.247 1.00 0.14 C ATOM 474 O GLY A 33 11.990 -23.851 -4.183 1.00 11.03 O ATOM 0 H GLY A 33 11.437 -22.906 -1.324 1.00 43.31 H new ATOM 0 HA2 GLY A 33 11.693 -20.732 -3.278 1.00 64.42 H new ATOM 0 HA3 GLY A 33 12.954 -21.784 -2.668 1.00 64.42 H new ATOM 478 N LYS A 34 11.448 -22.021 -5.373 1.00 2.42 N ATOM 479 CA LYS A 34 11.288 -22.748 -6.626 1.00 42.13 C ATOM 480 C LYS A 34 12.619 -23.332 -7.090 1.00 52.23 C ATOM 481 O LYS A 34 13.487 -22.610 -7.583 1.00 70.31 O ATOM 482 CB LYS A 34 10.720 -21.825 -7.707 1.00 0.45 C ATOM 483 CG LYS A 34 9.992 -22.563 -8.817 1.00 24.03 C ATOM 484 CD LYS A 34 8.950 -21.681 -9.484 1.00 5.34 C ATOM 485 CE LYS A 34 9.594 -20.506 -10.204 1.00 52.21 C ATOM 486 NZ LYS A 34 8.588 -19.684 -10.933 1.00 21.02 N ATOM 0 H LYS A 34 11.277 -21.018 -5.443 1.00 2.42 H new ATOM 0 HA LYS A 34 10.591 -23.568 -6.454 1.00 42.13 H new ATOM 0 HB2 LYS A 34 10.034 -21.116 -7.243 1.00 0.45 H new ATOM 0 HB3 LYS A 34 11.534 -21.244 -8.141 1.00 0.45 H new ATOM 0 HG2 LYS A 34 10.712 -22.904 -9.561 1.00 24.03 H new ATOM 0 HG3 LYS A 34 9.510 -23.452 -8.409 1.00 24.03 H new ATOM 0 HD2 LYS A 34 8.372 -22.272 -10.194 1.00 5.34 H new ATOM 0 HD3 LYS A 34 8.251 -21.311 -8.734 1.00 5.34 H new ATOM 0 HE2 LYS A 34 10.119 -19.881 -9.482 1.00 52.21 H new ATOM 0 HE3 LYS A 34 10.340 -20.876 -10.908 1.00 52.21 H new ATOM 0 HZ1 LYS A 34 9.066 -18.893 -11.411 1.00 21.02 H new ATOM 0 HZ2 LYS A 34 8.104 -20.274 -11.640 1.00 21.02 H new ATOM 0 HZ3 LYS A 34 7.891 -19.310 -10.258 1.00 21.02 H new ATOM 500 N LEU A 35 12.772 -24.642 -6.931 1.00 43.30 N ATOM 501 CA LEU A 35 13.997 -25.323 -7.335 1.00 62.23 C ATOM 502 C LEU A 35 13.759 -26.184 -8.572 1.00 12.21 C ATOM 503 O LEU A 35 12.842 -27.004 -8.602 1.00 73.14 O ATOM 504 CB LEU A 35 14.523 -26.190 -6.190 1.00 64.32 C ATOM 505 CG LEU A 35 15.637 -27.174 -6.550 1.00 62.14 C ATOM 506 CD1 LEU A 35 16.888 -26.428 -6.987 1.00 40.24 C ATOM 507 CD2 LEU A 35 15.943 -28.088 -5.373 1.00 2.24 C ATOM 0 H LEU A 35 12.063 -25.253 -6.525 1.00 43.30 H new ATOM 0 HA LEU A 35 14.741 -24.565 -7.580 1.00 62.23 H new ATOM 0 HB2 LEU A 35 14.888 -25.532 -5.401 1.00 64.32 H new ATOM 0 HB3 LEU A 35 13.688 -26.754 -5.775 1.00 64.32 H new ATOM 0 HG LEU A 35 15.296 -27.789 -7.383 1.00 62.14 H new ATOM 0 HD11 LEU A 35 17.670 -27.145 -7.239 1.00 40.24 H new ATOM 0 HD12 LEU A 35 16.661 -25.817 -7.860 1.00 40.24 H new ATOM 0 HD13 LEU A 35 17.232 -25.787 -6.175 1.00 40.24 H new ATOM 0 HD21 LEU A 35 16.738 -28.781 -5.648 1.00 2.24 H new ATOM 0 HD22 LEU A 35 16.263 -27.489 -4.520 1.00 2.24 H new ATOM 0 HD23 LEU A 35 15.048 -28.650 -5.106 1.00 2.24 H new