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= -1.54 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= -0.414 K(o=-0.41,f=-1.8) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= -0.0152 (180deg=-0.165) USER MOD Single : A 21 ASN : amide:sc= -0.306 X(o=-0.31,f=-0.21) USER MOD Single : A 25 SER OG : rot 170:sc= 0.237 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0996 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.074) 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 2.022 -5.865 -0.270 1.00 52.30 N ATOM 23 CA ASP A 3 1.588 -6.896 0.665 1.00 63.51 C ATOM 24 C ASP A 3 1.999 -8.281 0.174 1.00 35.53 C ATOM 25 O ASP A 3 1.422 -8.811 -0.776 1.00 42.15 O ATOM 26 CB ASP A 3 0.072 -6.838 0.855 1.00 12.33 C ATOM 27 CG ASP A 3 -0.385 -7.578 2.097 1.00 61.21 C ATOM 28 OD1 ASP A 3 0.122 -8.693 2.344 1.00 40.24 O ATOM 29 OD2 ASP A 3 -1.249 -7.043 2.822 1.00 4.34 O ATOM 0 HA ASP A 3 2.073 -6.710 1.623 1.00 63.51 H new ATOM 0 HB2 ASP A 3 -0.244 -5.797 0.919 1.00 12.33 H new ATOM 0 HB3 ASP A 3 -0.417 -7.266 -0.020 1.00 12.33 H new ATOM 34 N CYS A 4 2.998 -8.863 0.828 1.00 25.01 N ATOM 35 CA CYS A 4 3.488 -10.186 0.458 1.00 12.45 C ATOM 36 C CYS A 4 3.838 -11.002 1.699 1.00 20.30 C ATOM 37 O CYS A 4 3.743 -10.513 2.825 1.00 2.14 O ATOM 38 CB CYS A 4 4.714 -10.064 -0.448 1.00 42.41 C ATOM 39 SG CYS A 4 5.953 -8.862 0.135 1.00 64.30 S ATOM 0 H CYS A 4 3.485 -8.439 1.618 1.00 25.01 H new ATOM 0 HA CYS A 4 2.695 -10.702 -0.083 1.00 12.45 H new ATOM 0 HB2 CYS A 4 5.186 -11.042 -0.536 1.00 42.41 H new ATOM 0 HB3 CYS A 4 4.387 -9.777 -1.447 1.00 42.41 H new ATOM 44 N LEU A 5 4.243 -12.249 1.485 1.00 61.15 N ATOM 45 CA LEU A 5 4.608 -13.135 2.585 1.00 43.04 C ATOM 46 C LEU A 5 6.093 -13.480 2.536 1.00 62.22 C ATOM 47 O LEU A 5 6.743 -13.325 1.503 1.00 24.20 O ATOM 48 CB LEU A 5 3.773 -14.416 2.533 1.00 43.41 C ATOM 49 CG LEU A 5 2.256 -14.227 2.499 1.00 43.15 C ATOM 50 CD1 LEU A 5 1.573 -15.485 1.985 1.00 44.12 C ATOM 51 CD2 LEU A 5 1.733 -13.860 3.880 1.00 41.14 C ATOM 0 H LEU A 5 4.327 -12.670 0.560 1.00 61.15 H new ATOM 0 HA LEU A 5 4.405 -12.614 3.521 1.00 43.04 H new ATOM 0 HB2 LEU A 5 4.068 -14.983 1.650 1.00 43.41 H new ATOM 0 HB3 LEU A 5 4.024 -15.025 3.401 1.00 43.41 H new ATOM 0 HG LEU A 5 2.026 -13.409 1.816 1.00 43.15 H new ATOM 0 HD11 LEU A 5 0.494 -15.332 1.968 1.00 44.12 H new ATOM 0 HD12 LEU A 5 1.925 -15.704 0.977 1.00 44.12 H new ATOM 0 HD13 LEU A 5 1.810 -16.322 2.642 1.00 44.12 H new ATOM 0 HD21 LEU A 5 0.652 -13.729 3.837 1.00 41.14 H new ATOM 0 HD22 LEU A 5 1.974 -14.656 4.584 1.00 41.14 H new ATOM 0 HD23 LEU A 5 2.198 -12.931 4.210 1.00 41.14 H new ATOM 63 N GLY A 6 6.623 -13.951 3.661 1.00 64.45 N ATOM 64 CA GLY A 6 8.027 -14.313 3.724 1.00 63.50 C ATOM 65 C GLY A 6 8.276 -15.748 3.301 1.00 51.30 C ATOM 66 O GLY A 6 7.529 -16.303 2.495 1.00 20.32 O ATOM 0 H GLY A 6 6.105 -14.088 4.529 1.00 64.45 H new ATOM 0 HA2 GLY A 6 8.601 -13.644 3.083 1.00 63.50 H new ATOM 0 HA3 GLY A 6 8.391 -14.169 4.741 1.00 63.50 H new ATOM 70 N PHE A 7 9.329 -16.349 3.844 1.00 43.00 N ATOM 71 CA PHE A 7 9.676 -17.727 3.516 1.00 3.20 C ATOM 72 C PHE A 7 8.920 -18.706 4.409 1.00 15.42 C ATOM 73 O PHE A 7 8.580 -18.387 5.549 1.00 61.12 O ATOM 74 CB PHE A 7 11.184 -17.945 3.664 1.00 54.40 C ATOM 75 CG PHE A 7 11.797 -18.692 2.515 1.00 51.04 C ATOM 76 CD1 PHE A 7 11.509 -20.031 2.309 1.00 33.52 C ATOM 77 CD2 PHE A 7 12.662 -18.055 1.640 1.00 43.12 C ATOM 78 CE1 PHE A 7 12.071 -20.722 1.252 1.00 21.12 C ATOM 79 CE2 PHE A 7 13.227 -18.740 0.581 1.00 64.21 C ATOM 80 CZ PHE A 7 12.932 -20.076 0.388 1.00 45.34 C ATOM 0 H PHE A 7 9.957 -15.904 4.513 1.00 43.00 H new ATOM 0 HA PHE A 7 9.389 -17.911 2.481 1.00 3.20 H new ATOM 0 HB2 PHE A 7 11.675 -16.977 3.761 1.00 54.40 H new ATOM 0 HB3 PHE A 7 11.375 -18.493 4.587 1.00 54.40 H new ATOM 0 HD1 PHE A 7 10.837 -20.542 2.983 1.00 33.52 H new ATOM 0 HD2 PHE A 7 12.897 -17.011 1.787 1.00 43.12 H new ATOM 0 HE1 PHE A 7 11.837 -21.766 1.102 1.00 21.12 H new ATOM 0 HE2 PHE A 7 13.898 -18.232 -0.095 1.00 64.21 H new ATOM 0 HZ PHE A 7 13.374 -20.614 -0.437 1.00 45.34 H new ATOM 90 N TRP A 8 8.659 -19.897 3.883 1.00 54.41 N ATOM 91 CA TRP A 8 7.941 -20.922 4.632 1.00 63.33 C ATOM 92 C TRP A 8 6.638 -20.371 5.199 1.00 1.21 C ATOM 93 O TRP A 8 6.214 -20.753 6.290 1.00 61.34 O ATOM 94 CB TRP A 8 8.817 -21.462 5.764 1.00 73.43 C ATOM 95 CG TRP A 8 10.229 -21.735 5.344 1.00 64.33 C ATOM 96 CD1 TRP A 8 11.356 -21.120 5.809 1.00 42.30 C ATOM 97 CD2 TRP A 8 10.665 -22.693 4.372 1.00 12.24 C ATOM 98 NE1 TRP A 8 12.466 -21.637 5.185 1.00 10.04 N ATOM 99 CE2 TRP A 8 12.069 -22.604 4.300 1.00 32.13 C ATOM 100 CE3 TRP A 8 10.006 -23.618 3.558 1.00 12.23 C ATOM 101 CZ2 TRP A 8 12.822 -23.405 3.446 1.00 40.43 C ATOM 102 CZ3 TRP A 8 10.755 -24.411 2.710 1.00 32.44 C ATOM 103 CH2 TRP A 8 12.151 -24.301 2.660 1.00 72.42 C ATOM 0 H TRP A 8 8.934 -20.177 2.941 1.00 54.41 H new ATOM 0 HA TRP A 8 7.701 -21.736 3.948 1.00 63.33 H new ATOM 0 HB2 TRP A 8 8.822 -20.744 6.584 1.00 73.43 H new ATOM 0 HB3 TRP A 8 8.376 -22.382 6.148 1.00 73.43 H new ATOM 0 HD1 TRP A 8 11.373 -20.341 6.557 1.00 42.30 H new ATOM 0 HE1 TRP A 8 13.429 -21.347 5.354 1.00 10.04 H new ATOM 0 HE3 TRP A 8 8.931 -23.711 3.591 1.00 12.23 H new ATOM 0 HZ2 TRP A 8 13.898 -23.322 3.406 1.00 40.43 H new ATOM 0 HZ3 TRP A 8 10.256 -25.128 2.075 1.00 32.44 H new ATOM 0 HH2 TRP A 8 12.708 -24.936 1.987 1.00 72.42 H new ATOM 114 N SER A 9 6.007 -19.470 4.453 1.00 74.44 N ATOM 115 CA SER A 9 4.753 -18.864 4.884 1.00 53.31 C ATOM 116 C SER A 9 3.567 -19.494 4.160 1.00 50.13 C ATOM 117 O SER A 9 3.502 -19.489 2.931 1.00 40.52 O ATOM 118 CB SER A 9 4.777 -17.355 4.629 1.00 23.43 C ATOM 119 OG SER A 9 3.947 -16.669 5.550 1.00 71.10 O ATOM 0 H SER A 9 6.344 -19.144 3.547 1.00 74.44 H new ATOM 0 HA SER A 9 4.641 -19.044 5.953 1.00 53.31 H new ATOM 0 HB2 SER A 9 5.799 -16.985 4.711 1.00 23.43 H new ATOM 0 HB3 SER A 9 4.444 -17.150 3.612 1.00 23.43 H new ATOM 0 HG SER A 9 4.101 -15.704 5.474 1.00 71.10 H new ATOM 125 N ALA A 10 2.631 -20.037 4.931 1.00 11.44 N ATOM 126 CA ALA A 10 1.446 -20.669 4.365 1.00 62.30 C ATOM 127 C ALA A 10 0.757 -19.748 3.365 1.00 53.53 C ATOM 128 O ALA A 10 0.583 -18.556 3.621 1.00 41.43 O ATOM 129 CB ALA A 10 0.481 -21.067 5.471 1.00 35.43 C ATOM 0 H ALA A 10 2.671 -20.052 5.950 1.00 11.44 H new ATOM 0 HA ALA A 10 1.762 -21.567 3.834 1.00 62.30 H new ATOM 0 HB1 ALA A 10 -0.399 -21.538 5.034 1.00 35.43 H new ATOM 0 HB2 ALA A 10 0.971 -21.769 6.146 1.00 35.43 H new ATOM 0 HB3 ALA A 10 0.179 -20.180 6.027 1.00 35.43 H new ATOM 135 N CYS A 11 0.366 -20.306 2.224 1.00 21.32 N ATOM 136 CA CYS A 11 -0.303 -19.535 1.184 1.00 15.21 C ATOM 137 C CYS A 11 -1.247 -20.419 0.373 1.00 4.21 C ATOM 138 O CYS A 11 -1.428 -21.596 0.680 1.00 24.21 O ATOM 139 CB CYS A 11 0.727 -18.885 0.258 1.00 20.52 C ATOM 140 SG CYS A 11 1.966 -20.045 -0.404 1.00 42.23 S ATOM 0 H CYS A 11 0.501 -21.291 1.996 1.00 21.32 H new ATOM 0 HA CYS A 11 -0.890 -18.754 1.667 1.00 15.21 H new ATOM 0 HB2 CYS A 11 0.205 -18.413 -0.574 1.00 20.52 H new ATOM 0 HB3 CYS A 11 1.241 -18.093 0.802 1.00 20.52 H new ATOM 145 N ASN A 12 -1.845 -19.841 -0.664 1.00 65.30 N ATOM 146 CA ASN A 12 -2.769 -20.576 -1.520 1.00 33.15 C ATOM 147 C ASN A 12 -2.149 -20.843 -2.888 1.00 34.03 C ATOM 148 O ASN A 12 -1.462 -19.998 -3.461 1.00 4.21 O ATOM 149 CB ASN A 12 -4.075 -19.796 -1.682 1.00 74.04 C ATOM 150 CG ASN A 12 -5.297 -20.692 -1.611 1.00 22.14 C ATOM 151 OD1 ASN A 12 -5.540 -21.349 -0.598 1.00 50.30 O ATOM 152 ND2 ASN A 12 -6.072 -20.723 -2.688 1.00 41.04 N ATOM 0 H ASN A 12 -1.706 -18.867 -0.932 1.00 65.30 H new ATOM 0 HA ASN A 12 -2.982 -21.534 -1.045 1.00 33.15 H new ATOM 0 HB2 ASN A 12 -4.140 -19.036 -0.904 1.00 74.04 H new ATOM 0 HB3 ASN A 12 -4.066 -19.273 -2.638 1.00 74.04 H new ATOM 0 HD21 ASN A 12 -6.908 -21.308 -2.698 1.00 41.04 H new ATOM 0 HD22 ASN A 12 -5.832 -20.162 -3.505 1.00 41.04 H new ATOM 159 N PRO A 13 -2.398 -22.046 -3.425 1.00 61.53 N ATOM 160 CA PRO A 13 -1.875 -22.453 -4.733 1.00 44.30 C ATOM 161 C PRO A 13 -2.532 -21.695 -5.881 1.00 73.14 C ATOM 162 O PRO A 13 -2.000 -21.643 -6.990 1.00 70.34 O ATOM 163 CB PRO A 13 -2.221 -23.942 -4.807 1.00 13.22 C ATOM 164 CG PRO A 13 -3.397 -24.102 -3.906 1.00 73.04 C ATOM 165 CD PRO A 13 -3.210 -23.103 -2.798 1.00 65.12 C ATOM 0 HA PRO A 13 -0.809 -22.245 -4.828 1.00 44.30 H new ATOM 0 HB2 PRO A 13 -2.460 -24.243 -5.827 1.00 13.22 H new ATOM 0 HB3 PRO A 13 -1.385 -24.560 -4.480 1.00 13.22 H new ATOM 0 HG2 PRO A 13 -4.328 -23.919 -4.443 1.00 73.04 H new ATOM 0 HG3 PRO A 13 -3.451 -25.117 -3.511 1.00 73.04 H new ATOM 0 HD2 PRO A 13 -4.164 -22.717 -2.440 1.00 65.12 H new ATOM 0 HD3 PRO A 13 -2.702 -23.544 -1.940 1.00 65.12 H new ATOM 173 N LYS A 14 -3.693 -21.108 -5.609 1.00 5.21 N ATOM 174 CA LYS A 14 -4.423 -20.351 -6.618 1.00 51.34 C ATOM 175 C LYS A 14 -4.115 -18.861 -6.510 1.00 42.21 C ATOM 176 O LYS A 14 -4.341 -18.101 -7.450 1.00 54.25 O ATOM 177 CB LYS A 14 -5.928 -20.583 -6.469 1.00 54.04 C ATOM 178 CG LYS A 14 -6.303 -22.043 -6.281 1.00 2.13 C ATOM 179 CD LYS A 14 -7.806 -22.220 -6.144 1.00 42.14 C ATOM 180 CE LYS A 14 -8.151 -23.494 -5.389 1.00 64.32 C ATOM 181 NZ LYS A 14 -8.050 -24.699 -6.259 1.00 1.02 N ATOM 0 H LYS A 14 -4.148 -21.142 -4.697 1.00 5.21 H new ATOM 0 HA LYS A 14 -4.103 -20.700 -7.600 1.00 51.34 H new ATOM 0 HB2 LYS A 14 -6.293 -20.010 -5.616 1.00 54.04 H new ATOM 0 HB3 LYS A 14 -6.436 -20.197 -7.353 1.00 54.04 H new ATOM 0 HG2 LYS A 14 -5.943 -22.624 -7.130 1.00 2.13 H new ATOM 0 HG3 LYS A 14 -5.807 -22.435 -5.393 1.00 2.13 H new ATOM 0 HD2 LYS A 14 -8.228 -21.361 -5.622 1.00 42.14 H new ATOM 0 HD3 LYS A 14 -8.262 -22.248 -7.134 1.00 42.14 H new ATOM 0 HE2 LYS A 14 -7.480 -23.604 -4.537 1.00 64.32 H new ATOM 0 HE3 LYS A 14 -9.163 -23.417 -4.991 1.00 64.32 H new ATOM 0 HZ1 LYS A 14 -8.293 -25.547 -5.708 1.00 1.02 H new ATOM 0 HZ2 LYS A 14 -8.708 -24.606 -7.059 1.00 1.02 H new ATOM 0 HZ3 LYS A 14 -7.078 -24.787 -6.619 1.00 1.02 H new ATOM 195 N ASN A 15 -3.595 -18.451 -5.357 1.00 55.13 N ATOM 196 CA ASN A 15 -3.255 -17.052 -5.127 1.00 51.51 C ATOM 197 C ASN A 15 -1.948 -16.930 -4.350 1.00 22.40 C ATOM 198 O ASN A 15 -1.950 -16.833 -3.123 1.00 21.13 O ATOM 199 CB ASN A 15 -4.381 -16.350 -4.365 1.00 52.11 C ATOM 200 CG ASN A 15 -4.280 -14.839 -4.446 1.00 52.13 C ATOM 201 OD1 ASN A 15 -3.397 -14.231 -3.841 1.00 61.31 O ATOM 202 ND2 ASN A 15 -5.188 -14.225 -5.197 1.00 5.12 N ATOM 0 H ASN A 15 -3.400 -19.068 -4.568 1.00 55.13 H new ATOM 0 HA ASN A 15 -3.127 -16.572 -6.097 1.00 51.51 H new ATOM 0 HB2 ASN A 15 -5.342 -16.669 -4.768 1.00 52.11 H new ATOM 0 HB3 ASN A 15 -4.355 -16.658 -3.320 1.00 52.11 H new ATOM 0 HD21 ASN A 15 -5.171 -13.209 -5.290 1.00 5.12 H new ATOM 0 HD22 ASN A 15 -5.902 -14.769 -5.681 1.00 5.12 H new ATOM 209 N ASP A 16 -0.834 -16.937 -5.073 1.00 45.42 N ATOM 210 CA ASP A 16 0.481 -16.826 -4.452 1.00 45.25 C ATOM 211 C ASP A 16 0.780 -15.381 -4.065 1.00 55.44 C ATOM 212 O ASP A 16 0.972 -14.522 -4.927 1.00 75.41 O ATOM 213 CB ASP A 16 1.562 -17.346 -5.401 1.00 44.04 C ATOM 214 CG ASP A 16 2.957 -16.940 -4.968 1.00 43.01 C ATOM 215 OD1 ASP A 16 3.319 -15.760 -5.160 1.00 52.14 O ATOM 216 OD2 ASP A 16 3.687 -17.802 -4.436 1.00 2.11 O ATOM 0 H ASP A 16 -0.815 -17.018 -6.090 1.00 45.42 H new ATOM 0 HA ASP A 16 0.480 -17.433 -3.547 1.00 45.25 H new ATOM 0 HB2 ASP A 16 1.503 -18.433 -5.453 1.00 44.04 H new ATOM 0 HB3 ASP A 16 1.372 -16.968 -6.405 1.00 44.04 H new ATOM 221 N LYS A 17 0.816 -15.118 -2.763 1.00 52.34 N ATOM 222 CA LYS A 17 1.090 -13.777 -2.260 1.00 44.05 C ATOM 223 C LYS A 17 2.446 -13.725 -1.563 1.00 12.42 C ATOM 224 O LYS A 17 2.660 -12.914 -0.661 1.00 24.11 O ATOM 225 CB LYS A 17 -0.011 -13.338 -1.293 1.00 4.44 C ATOM 226 CG LYS A 17 -1.254 -12.808 -1.986 1.00 2.53 C ATOM 227 CD LYS A 17 -1.136 -11.322 -2.284 1.00 24.32 C ATOM 228 CE LYS A 17 -2.424 -10.768 -2.872 1.00 42.42 C ATOM 229 NZ LYS A 17 -3.537 -10.784 -1.884 1.00 34.23 N ATOM 0 H LYS A 17 0.659 -15.816 -2.036 1.00 52.34 H new ATOM 0 HA LYS A 17 1.111 -13.094 -3.109 1.00 44.05 H new ATOM 0 HB2 LYS A 17 -0.289 -14.184 -0.664 1.00 4.44 H new ATOM 0 HB3 LYS A 17 0.384 -12.566 -0.633 1.00 4.44 H new ATOM 0 HG2 LYS A 17 -1.415 -13.355 -2.915 1.00 2.53 H new ATOM 0 HG3 LYS A 17 -2.126 -12.986 -1.357 1.00 2.53 H new ATOM 0 HD2 LYS A 17 -0.892 -10.784 -1.368 1.00 24.32 H new ATOM 0 HD3 LYS A 17 -0.315 -11.154 -2.981 1.00 24.32 H new ATOM 0 HE2 LYS A 17 -2.257 -9.747 -3.214 1.00 42.42 H new ATOM 0 HE3 LYS A 17 -2.706 -11.355 -3.746 1.00 42.42 H new ATOM 0 HZ1 LYS A 17 -4.318 -10.192 -2.232 1.00 34.23 H new ATOM 0 HZ2 LYS A 17 -3.872 -11.760 -1.755 1.00 34.23 H new ATOM 0 HZ3 LYS A 17 -3.199 -10.411 -0.974 1.00 34.23 H new ATOM 243 N CYS A 18 3.358 -14.593 -1.987 1.00 2.24 N ATOM 244 CA CYS A 18 4.693 -14.645 -1.404 1.00 24.23 C ATOM 245 C CYS A 18 5.556 -13.496 -1.916 1.00 41.51 C ATOM 246 O CYS A 18 5.192 -12.810 -2.872 1.00 44.11 O ATOM 247 CB CYS A 18 5.362 -15.983 -1.728 1.00 10.32 C ATOM 248 SG CYS A 18 4.304 -17.435 -1.427 1.00 50.11 S ATOM 0 H CYS A 18 3.197 -15.270 -2.733 1.00 2.24 H new ATOM 0 HA CYS A 18 4.594 -14.548 -0.323 1.00 24.23 H new ATOM 0 HB2 CYS A 18 5.668 -15.980 -2.774 1.00 10.32 H new ATOM 0 HB3 CYS A 18 6.269 -16.078 -1.131 1.00 10.32 H new ATOM 253 N CYS A 19 6.701 -13.291 -1.274 1.00 1.53 N ATOM 254 CA CYS A 19 7.617 -12.225 -1.663 1.00 14.23 C ATOM 255 C CYS A 19 8.976 -12.793 -2.061 1.00 34.41 C ATOM 256 O CYS A 19 9.159 -14.009 -2.117 1.00 0.12 O ATOM 257 CB CYS A 19 7.786 -11.225 -0.517 1.00 34.44 C ATOM 258 SG CYS A 19 7.599 -9.483 -1.016 1.00 24.34 S ATOM 0 H CYS A 19 7.017 -13.850 -0.481 1.00 1.53 H new ATOM 0 HA CYS A 19 7.191 -11.711 -2.525 1.00 14.23 H new ATOM 0 HB2 CYS A 19 7.054 -11.450 0.258 1.00 34.44 H new ATOM 0 HB3 CYS A 19 8.772 -11.361 -0.073 1.00 34.44 H new ATOM 263 N ALA A 20 9.925 -11.905 -2.336 1.00 52.13 N ATOM 264 CA ALA A 20 11.267 -12.317 -2.727 1.00 22.52 C ATOM 265 C ALA A 20 11.223 -13.291 -3.899 1.00 71.24 C ATOM 266 O ALA A 20 12.108 -14.132 -4.054 1.00 13.11 O ATOM 267 CB ALA A 20 11.991 -12.944 -1.545 1.00 25.43 C ATOM 0 H ALA A 20 9.789 -10.895 -2.295 1.00 52.13 H new ATOM 0 HA ALA A 20 11.814 -11.430 -3.046 1.00 22.52 H new ATOM 0 HB1 ALA A 20 12.992 -13.247 -1.851 1.00 25.43 H new ATOM 0 HB2 ALA A 20 12.063 -12.218 -0.736 1.00 25.43 H new ATOM 0 HB3 ALA A 20 11.437 -13.817 -1.200 1.00 25.43 H new ATOM 273 N ASN A 21 10.186 -13.172 -4.723 1.00 4.02 N ATOM 274 CA ASN A 21 10.026 -14.043 -5.881 1.00 65.34 C ATOM 275 C ASN A 21 9.873 -15.499 -5.450 1.00 53.34 C ATOM 276 O ASN A 21 10.266 -16.416 -6.172 1.00 75.32 O ATOM 277 CB ASN A 21 11.225 -13.902 -6.821 1.00 45.03 C ATOM 278 CG ASN A 21 11.719 -12.471 -6.918 1.00 20.32 C ATOM 279 OD1 ASN A 21 11.057 -11.612 -7.501 1.00 31.54 O ATOM 280 ND2 ASN A 21 12.888 -12.209 -6.345 1.00 0.00 N ATOM 0 H ASN A 21 9.445 -12.481 -4.610 1.00 4.02 H new ATOM 0 HA ASN A 21 9.121 -13.741 -6.409 1.00 65.34 H new ATOM 0 HB2 ASN A 21 12.036 -14.540 -6.470 1.00 45.03 H new ATOM 0 HB3 ASN A 21 10.948 -14.256 -7.814 1.00 45.03 H new ATOM 0 HD21 ASN A 21 13.271 -11.264 -6.377 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.402 -12.952 -5.873 1.00 0.00 H new ATOM 287 N LEU A 22 9.298 -15.703 -4.270 1.00 44.30 N ATOM 288 CA LEU A 22 9.091 -17.047 -3.742 1.00 44.20 C ATOM 289 C LEU A 22 8.037 -17.794 -4.553 1.00 1.14 C ATOM 290 O LEU A 22 7.483 -17.259 -5.513 1.00 14.23 O ATOM 291 CB LEU A 22 8.669 -16.980 -2.273 1.00 40.34 C ATOM 292 CG LEU A 22 9.786 -16.710 -1.265 1.00 45.52 C ATOM 293 CD1 LEU A 22 9.236 -16.010 -0.033 1.00 14.35 C ATOM 294 CD2 LEU A 22 10.481 -18.007 -0.878 1.00 60.15 C ATOM 0 H LEU A 22 8.967 -14.955 -3.661 1.00 44.30 H new ATOM 0 HA LEU A 22 10.033 -17.590 -3.818 1.00 44.20 H new ATOM 0 HB2 LEU A 22 7.915 -16.199 -2.168 1.00 40.34 H new ATOM 0 HB3 LEU A 22 8.190 -17.923 -2.010 1.00 40.34 H new ATOM 0 HG LEU A 22 10.520 -16.054 -1.733 1.00 45.52 H new ATOM 0 HD11 LEU A 22 10.046 -15.826 0.673 1.00 14.35 H new ATOM 0 HD12 LEU A 22 8.786 -15.061 -0.324 1.00 14.35 H new ATOM 0 HD13 LEU A 22 8.481 -16.640 0.437 1.00 14.35 H new ATOM 0 HD21 LEU A 22 11.273 -17.795 -0.160 1.00 60.15 H new ATOM 0 HD22 LEU A 22 9.757 -18.688 -0.430 1.00 60.15 H new ATOM 0 HD23 LEU A 22 10.911 -18.469 -1.767 1.00 60.15 H new ATOM 306 N VAL A 23 7.763 -19.033 -4.158 1.00 64.52 N ATOM 307 CA VAL A 23 6.773 -19.853 -4.846 1.00 20.43 C ATOM 308 C VAL A 23 5.845 -20.542 -3.852 1.00 34.40 C ATOM 309 O VAL A 23 6.269 -20.954 -2.772 1.00 13.24 O ATOM 310 CB VAL A 23 7.444 -20.921 -5.730 1.00 24.24 C ATOM 311 CG1 VAL A 23 8.365 -21.801 -4.898 1.00 32.40 C ATOM 312 CG2 VAL A 23 6.394 -21.759 -6.443 1.00 50.55 C ATOM 0 H VAL A 23 8.213 -19.491 -3.365 1.00 64.52 H new ATOM 0 HA VAL A 23 6.191 -19.183 -5.479 1.00 20.43 H new ATOM 0 HB VAL A 23 8.047 -20.416 -6.485 1.00 24.24 H new ATOM 0 HG11 VAL A 23 8.830 -22.550 -5.539 1.00 32.40 H new ATOM 0 HG12 VAL A 23 9.139 -21.186 -4.438 1.00 32.40 H new ATOM 0 HG13 VAL A 23 7.787 -22.299 -4.119 1.00 32.40 H new ATOM 0 HG21 VAL A 23 6.886 -22.508 -7.063 1.00 50.55 H new ATOM 0 HG22 VAL A 23 5.763 -22.255 -5.706 1.00 50.55 H new ATOM 0 HG23 VAL A 23 5.780 -21.115 -7.072 1.00 50.55 H new ATOM 322 N CYS A 24 4.575 -20.666 -4.224 1.00 40.34 N ATOM 323 CA CYS A 24 3.585 -21.305 -3.367 1.00 34.13 C ATOM 324 C CYS A 24 3.390 -22.767 -3.757 1.00 75.24 C ATOM 325 O CYS A 24 2.645 -23.078 -4.687 1.00 34.12 O ATOM 326 CB CYS A 24 2.250 -20.561 -3.450 1.00 44.04 C ATOM 327 SG CYS A 24 1.144 -20.857 -2.034 1.00 73.30 S ATOM 0 H CYS A 24 4.208 -20.332 -5.115 1.00 40.34 H new ATOM 0 HA CYS A 24 3.951 -21.267 -2.341 1.00 34.13 H new ATOM 0 HB2 CYS A 24 2.447 -19.492 -3.526 1.00 44.04 H new ATOM 0 HB3 CYS A 24 1.738 -20.857 -4.365 1.00 44.04 H new ATOM 332 N SER A 25 4.064 -23.661 -3.041 1.00 1.43 N ATOM 333 CA SER A 25 3.968 -25.090 -3.314 1.00 41.31 C ATOM 334 C SER A 25 2.535 -25.582 -3.136 1.00 1.04 C ATOM 335 O SER A 25 1.956 -25.464 -2.056 1.00 5.24 O ATOM 336 CB SER A 25 4.906 -25.871 -2.392 1.00 43.12 C ATOM 337 OG SER A 25 4.613 -27.257 -2.422 1.00 20.01 O ATOM 0 H SER A 25 4.683 -23.421 -2.267 1.00 1.43 H new ATOM 0 HA SER A 25 4.265 -25.258 -4.349 1.00 41.31 H new ATOM 0 HB2 SER A 25 5.940 -25.708 -2.697 1.00 43.12 H new ATOM 0 HB3 SER A 25 4.812 -25.498 -1.372 1.00 43.12 H new ATOM 0 HG SER A 25 5.320 -27.751 -1.956 1.00 20.01 H new ATOM 343 N SER A 26 1.969 -26.134 -4.204 1.00 35.55 N ATOM 344 CA SER A 26 0.602 -26.642 -4.167 1.00 51.34 C ATOM 345 C SER A 26 0.504 -27.877 -3.277 1.00 1.20 C ATOM 346 O SER A 26 -0.590 -28.335 -2.948 1.00 73.01 O ATOM 347 CB SER A 26 0.123 -26.979 -5.581 1.00 10.22 C ATOM 348 OG SER A 26 1.024 -26.484 -6.556 1.00 52.51 O ATOM 0 H SER A 26 2.435 -26.241 -5.105 1.00 35.55 H new ATOM 0 HA SER A 26 -0.037 -25.864 -3.749 1.00 51.34 H new ATOM 0 HB2 SER A 26 0.025 -28.059 -5.687 1.00 10.22 H new ATOM 0 HB3 SER A 26 -0.866 -26.551 -5.745 1.00 10.22 H new ATOM 0 HG SER A 26 0.696 -26.714 -7.451 1.00 52.51 H new ATOM 354 N LYS A 27 1.657 -28.412 -2.890 1.00 1.23 N ATOM 355 CA LYS A 27 1.705 -29.593 -2.036 1.00 74.14 C ATOM 356 C LYS A 27 1.799 -29.199 -0.566 1.00 0.41 C ATOM 357 O LYS A 27 0.884 -29.456 0.216 1.00 35.33 O ATOM 358 CB LYS A 27 2.896 -30.474 -2.416 1.00 65.54 C ATOM 359 CG LYS A 27 2.678 -31.279 -3.686 1.00 52.22 C ATOM 360 CD LYS A 27 1.602 -32.335 -3.499 1.00 30.33 C ATOM 361 CE LYS A 27 1.615 -33.351 -4.630 1.00 65.54 C ATOM 362 NZ LYS A 27 0.991 -32.810 -5.869 1.00 64.14 N ATOM 0 H LYS A 27 2.572 -28.046 -3.155 1.00 1.23 H new ATOM 0 HA LYS A 27 0.783 -30.155 -2.184 1.00 74.14 H new ATOM 0 HB2 LYS A 27 3.777 -29.845 -2.542 1.00 65.54 H new ATOM 0 HB3 LYS A 27 3.108 -31.158 -1.594 1.00 65.54 H new ATOM 0 HG2 LYS A 27 2.395 -30.609 -4.498 1.00 52.22 H new ATOM 0 HG3 LYS A 27 3.612 -31.758 -3.979 1.00 52.22 H new ATOM 0 HD2 LYS A 27 1.754 -32.846 -2.548 1.00 30.33 H new ATOM 0 HD3 LYS A 27 0.624 -31.855 -3.451 1.00 30.33 H new ATOM 0 HE2 LYS A 27 2.643 -33.647 -4.840 1.00 65.54 H new ATOM 0 HE3 LYS A 27 1.082 -34.249 -4.317 1.00 65.54 H new ATOM 0 HZ1 LYS A 27 1.020 -33.533 -6.616 1.00 64.14 H new ATOM 0 HZ2 LYS A 27 0.003 -32.551 -5.675 1.00 64.14 H new ATOM 0 HZ3 LYS A 27 1.515 -31.968 -6.182 1.00 64.14 H new ATOM 376 N HIS A 28 2.911 -28.571 -0.196 1.00 40.14 N ATOM 377 CA HIS A 28 3.124 -28.139 1.180 1.00 15.24 C ATOM 378 C HIS A 28 2.256 -26.928 1.510 1.00 75.11 C ATOM 379 O HIS A 28 2.030 -26.612 2.678 1.00 33.23 O ATOM 380 CB HIS A 28 4.597 -27.802 1.410 1.00 62.12 C ATOM 381 CG HIS A 28 5.340 -28.855 2.173 1.00 3.34 C ATOM 382 ND1 HIS A 28 5.018 -29.216 3.464 1.00 22.45 N ATOM 383 CD2 HIS A 28 6.395 -29.626 1.820 1.00 73.40 C ATOM 384 CE1 HIS A 28 5.843 -30.164 3.873 1.00 44.32 C ATOM 385 NE2 HIS A 28 6.688 -30.431 2.893 1.00 23.13 N ATOM 0 H HIS A 28 3.678 -28.350 -0.831 1.00 40.14 H new ATOM 0 HA HIS A 28 2.840 -28.959 1.839 1.00 15.24 H new ATOM 0 HB2 HIS A 28 5.082 -27.654 0.445 1.00 62.12 H new ATOM 0 HB3 HIS A 28 4.665 -26.858 1.950 1.00 62.12 H new ATOM 0 HD2 HIS A 28 6.910 -29.611 0.871 1.00 73.40 H new ATOM 0 HE1 HIS A 28 5.829 -30.639 4.843 1.00 44.32 H new ATOM 0 HE2 HIS A 28 7.437 -31.123 2.928 1.00 23.13 H new ATOM 393 N LYS A 29 1.772 -26.253 0.473 1.00 71.13 N ATOM 394 CA LYS A 29 0.928 -25.077 0.651 1.00 63.24 C ATOM 395 C LYS A 29 1.650 -24.008 1.466 1.00 75.45 C ATOM 396 O LYS A 29 1.183 -23.609 2.532 1.00 5.45 O ATOM 397 CB LYS A 29 -0.381 -25.463 1.342 1.00 73.51 C ATOM 398 CG LYS A 29 -1.059 -26.675 0.727 1.00 74.43 C ATOM 399 CD LYS A 29 -2.459 -26.873 1.283 1.00 34.41 C ATOM 400 CE LYS A 29 -2.429 -27.577 2.631 1.00 1.45 C ATOM 401 NZ LYS A 29 -3.682 -28.338 2.888 1.00 35.33 N ATOM 0 H LYS A 29 1.950 -26.500 -0.500 1.00 71.13 H new ATOM 0 HA LYS A 29 0.704 -24.668 -0.334 1.00 63.24 H new ATOM 0 HB2 LYS A 29 -0.181 -25.664 2.394 1.00 73.51 H new ATOM 0 HB3 LYS A 29 -1.066 -24.616 1.304 1.00 73.51 H new ATOM 0 HG2 LYS A 29 -1.110 -26.554 -0.355 1.00 74.43 H new ATOM 0 HG3 LYS A 29 -0.460 -27.565 0.921 1.00 74.43 H new ATOM 0 HD2 LYS A 29 -2.950 -25.906 1.387 1.00 34.41 H new ATOM 0 HD3 LYS A 29 -3.052 -27.457 0.579 1.00 34.41 H new ATOM 0 HE2 LYS A 29 -1.578 -28.257 2.667 1.00 1.45 H new ATOM 0 HE3 LYS A 29 -2.283 -26.841 3.422 1.00 1.45 H new ATOM 0 HZ1 LYS A 29 -3.622 -28.803 3.816 1.00 35.33 H new ATOM 0 HZ2 LYS A 29 -4.492 -27.686 2.879 1.00 35.33 H new ATOM 0 HZ3 LYS A 29 -3.809 -29.058 2.148 1.00 35.33 H new ATOM 415 N TRP A 30 2.787 -23.549 0.956 1.00 74.54 N ATOM 416 CA TRP A 30 3.571 -22.525 1.636 1.00 30.43 C ATOM 417 C TRP A 30 4.522 -21.834 0.666 1.00 3.11 C ATOM 418 O TRP A 30 4.704 -22.282 -0.466 1.00 64.32 O ATOM 419 CB TRP A 30 4.361 -23.143 2.792 1.00 52.35 C ATOM 420 CG TRP A 30 5.379 -24.148 2.345 1.00 74.21 C ATOM 421 CD1 TRP A 30 5.552 -24.632 1.080 1.00 43.14 C ATOM 422 CD2 TRP A 30 6.361 -24.794 3.162 1.00 42.22 C ATOM 423 NE1 TRP A 30 6.584 -25.539 1.061 1.00 71.52 N ATOM 424 CE2 TRP A 30 7.097 -25.656 2.325 1.00 2.14 C ATOM 425 CE3 TRP A 30 6.692 -24.726 4.518 1.00 65.23 C ATOM 426 CZ2 TRP A 30 8.141 -26.443 2.803 1.00 65.32 C ATOM 427 CZ3 TRP A 30 7.729 -25.509 4.990 1.00 40.40 C ATOM 428 CH2 TRP A 30 8.444 -26.357 4.135 1.00 61.35 C ATOM 0 H TRP A 30 3.186 -23.870 0.074 1.00 74.54 H new ATOM 0 HA TRP A 30 2.883 -21.779 2.033 1.00 30.43 H new ATOM 0 HB2 TRP A 30 4.863 -22.349 3.345 1.00 52.35 H new ATOM 0 HB3 TRP A 30 3.667 -23.622 3.482 1.00 52.35 H new ATOM 0 HD1 TRP A 30 4.964 -24.344 0.221 1.00 43.14 H new ATOM 0 HE1 TRP A 30 6.914 -26.043 0.238 1.00 71.52 H new ATOM 0 HE3 TRP A 30 6.148 -24.074 5.185 1.00 65.23 H new ATOM 0 HZ2 TRP A 30 8.693 -27.099 2.146 1.00 65.32 H new ATOM 0 HZ3 TRP A 30 7.992 -25.466 6.037 1.00 40.40 H new ATOM 0 HH2 TRP A 30 9.250 -26.955 4.534 1.00 61.35 H new ATOM 439 N CYS A 31 5.127 -20.740 1.116 1.00 4.21 N ATOM 440 CA CYS A 31 6.060 -19.986 0.288 1.00 44.33 C ATOM 441 C CYS A 31 7.464 -20.580 0.370 1.00 75.14 C ATOM 442 O CYS A 31 8.271 -20.182 1.209 1.00 1.52 O ATOM 443 CB CYS A 31 6.090 -18.519 0.722 1.00 51.11 C ATOM 444 SG CYS A 31 4.477 -17.680 0.616 1.00 53.53 S ATOM 0 H CYS A 31 4.988 -20.356 2.050 1.00 4.21 H new ATOM 0 HA CYS A 31 5.719 -20.046 -0.745 1.00 44.33 H new ATOM 0 HB2 CYS A 31 6.450 -18.462 1.749 1.00 51.11 H new ATOM 0 HB3 CYS A 31 6.808 -17.982 0.102 1.00 51.11 H new ATOM 449 N LYS A 32 7.747 -21.536 -0.508 1.00 61.25 N ATOM 450 CA LYS A 32 9.052 -22.186 -0.538 1.00 41.23 C ATOM 451 C LYS A 32 9.900 -21.651 -1.688 1.00 72.22 C ATOM 452 O LYS A 32 9.467 -20.776 -2.437 1.00 32.41 O ATOM 453 CB LYS A 32 8.887 -23.701 -0.674 1.00 24.24 C ATOM 454 CG LYS A 32 8.155 -24.123 -1.935 1.00 73.14 C ATOM 455 CD LYS A 32 9.110 -24.689 -2.972 1.00 63.42 C ATOM 456 CE LYS A 32 9.719 -26.005 -2.510 1.00 53.41 C ATOM 457 NZ LYS A 32 10.235 -26.809 -3.652 1.00 55.23 N ATOM 0 H LYS A 32 7.090 -21.878 -1.209 1.00 61.25 H new ATOM 0 HA LYS A 32 9.562 -21.965 0.400 1.00 41.23 H new ATOM 0 HB2 LYS A 32 9.872 -24.168 -0.663 1.00 24.24 H new ATOM 0 HB3 LYS A 32 8.346 -24.078 0.194 1.00 24.24 H new ATOM 0 HG2 LYS A 32 7.402 -24.871 -1.686 1.00 73.14 H new ATOM 0 HG3 LYS A 32 7.627 -23.266 -2.354 1.00 73.14 H new ATOM 0 HD2 LYS A 32 8.579 -24.843 -3.912 1.00 63.42 H new ATOM 0 HD3 LYS A 32 9.904 -23.969 -3.169 1.00 63.42 H new ATOM 0 HE2 LYS A 32 10.531 -25.804 -1.811 1.00 53.41 H new ATOM 0 HE3 LYS A 32 8.969 -26.582 -1.969 1.00 53.41 H new ATOM 0 HZ1 LYS A 32 10.642 -27.697 -3.295 1.00 55.23 H new ATOM 0 HZ2 LYS A 32 9.455 -27.023 -4.306 1.00 55.23 H new ATOM 0 HZ3 LYS A 32 10.969 -26.269 -4.153 1.00 55.23 H new ATOM 471 N GLY A 33 11.110 -22.185 -1.823 1.00 43.31 N ATOM 472 CA GLY A 33 11.999 -21.750 -2.885 1.00 55.51 C ATOM 473 C GLY A 33 11.854 -22.586 -4.141 1.00 24.22 C ATOM 474 O GLY A 33 12.006 -23.807 -4.103 1.00 70.54 O ATOM 0 H GLY A 33 11.491 -22.911 -1.216 1.00 43.31 H new ATOM 0 HA2 GLY A 33 11.794 -20.706 -3.121 1.00 55.51 H new ATOM 0 HA3 GLY A 33 13.030 -21.801 -2.535 1.00 55.51 H new ATOM 478 N LYS A 34 11.559 -21.929 -5.257 1.00 50.11 N ATOM 479 CA LYS A 34 11.393 -22.619 -6.531 1.00 3.02 C ATOM 480 C LYS A 34 12.744 -23.039 -7.102 1.00 20.34 C ATOM 481 O LYS A 34 13.571 -22.196 -7.452 1.00 73.25 O ATOM 482 CB LYS A 34 10.663 -21.719 -7.530 1.00 71.45 C ATOM 483 CG LYS A 34 10.635 -22.277 -8.943 1.00 32.10 C ATOM 484 CD LYS A 34 9.989 -23.652 -8.987 1.00 2.01 C ATOM 485 CE LYS A 34 8.530 -23.597 -8.560 1.00 4.41 C ATOM 486 NZ LYS A 34 7.735 -24.703 -9.159 1.00 73.44 N ATOM 0 H LYS A 34 11.430 -20.918 -5.305 1.00 50.11 H new ATOM 0 HA LYS A 34 10.798 -23.515 -6.356 1.00 3.02 H new ATOM 0 HB2 LYS A 34 9.639 -21.566 -7.188 1.00 71.45 H new ATOM 0 HB3 LYS A 34 11.144 -20.741 -7.544 1.00 71.45 H new ATOM 0 HG2 LYS A 34 10.087 -21.595 -9.593 1.00 32.10 H new ATOM 0 HG3 LYS A 34 11.652 -22.339 -9.331 1.00 32.10 H new ATOM 0 HD2 LYS A 34 10.058 -24.056 -9.997 1.00 2.01 H new ATOM 0 HD3 LYS A 34 10.535 -24.333 -8.334 1.00 2.01 H new ATOM 0 HE2 LYS A 34 8.467 -23.652 -7.473 1.00 4.41 H new ATOM 0 HE3 LYS A 34 8.101 -22.640 -8.856 1.00 4.41 H new ATOM 0 HZ1 LYS A 34 6.747 -24.630 -8.844 1.00 73.44 H new ATOM 0 HZ2 LYS A 34 7.773 -24.636 -10.196 1.00 73.44 H new ATOM 0 HZ3 LYS A 34 8.129 -25.617 -8.856 1.00 73.44 H new ATOM 500 N LEU A 35 12.961 -24.347 -7.193 1.00 44.52 N ATOM 501 CA LEU A 35 14.212 -24.879 -7.723 1.00 52.14 C ATOM 502 C LEU A 35 14.292 -24.680 -9.234 1.00 14.15 C ATOM 503 O LEU A 35 13.367 -25.033 -9.966 1.00 44.50 O ATOM 504 CB LEU A 35 14.340 -26.365 -7.386 1.00 31.40 C ATOM 505 CG LEU A 35 15.568 -27.079 -7.952 1.00 3.21 C ATOM 506 CD1 LEU A 35 16.844 -26.390 -7.493 1.00 41.34 C ATOM 507 CD2 LEU A 35 15.573 -28.543 -7.538 1.00 35.11 C ATOM 0 H LEU A 35 12.288 -25.058 -6.907 1.00 44.52 H new ATOM 0 HA LEU A 35 15.035 -24.335 -7.259 1.00 52.14 H new ATOM 0 HB2 LEU A 35 14.351 -26.471 -6.301 1.00 31.40 H new ATOM 0 HB3 LEU A 35 13.448 -26.877 -7.748 1.00 31.40 H new ATOM 0 HG LEU A 35 15.523 -27.030 -9.040 1.00 3.21 H new ATOM 0 HD11 LEU A 35 17.708 -26.912 -7.905 1.00 41.34 H new ATOM 0 HD12 LEU A 35 16.845 -25.357 -7.840 1.00 41.34 H new ATOM 0 HD13 LEU A 35 16.895 -26.407 -6.404 1.00 41.34 H new ATOM 0 HD21 LEU A 35 16.454 -29.035 -7.950 1.00 35.11 H new ATOM 0 HD22 LEU A 35 15.593 -28.614 -6.450 1.00 35.11 H new ATOM 0 HD23 LEU A 35 14.675 -29.031 -7.916 1.00 35.11 H new