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= -1.55 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= -0.0299 K(o=-0.03,f=-0.72) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.266 X(o=-0.27,f=-0.25) USER MOD Single : A 25 SER OG : rot 170:sc= 0.258 USER MOD Single : A 26 SER OG : rot 180:sc= 0.115 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.173 X(o=-0.17,f=-0.0087) USER MOD Single : A 29 LYS NZ :NH3+ -124:sc= -0.211 (180deg=-1.38) USER MOD Single : A 32 LYS NZ :NH3+ -125:sc= 0.892 (180deg=-0.0359) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ASP A 3 1.953 -5.980 -0.304 1.00 62.53 N ATOM 23 CA ASP A 3 1.716 -6.983 0.727 1.00 21.54 C ATOM 24 C ASP A 3 2.115 -8.372 0.237 1.00 2.13 C ATOM 25 O ASP A 3 1.527 -8.902 -0.705 1.00 74.33 O ATOM 26 CB ASP A 3 0.244 -6.980 1.144 1.00 44.41 C ATOM 27 CG ASP A 3 -0.692 -7.140 -0.037 1.00 70.55 C ATOM 28 OD1 ASP A 3 -0.920 -6.143 -0.755 1.00 22.54 O ATOM 29 OD2 ASP A 3 -1.197 -8.263 -0.245 1.00 65.54 O ATOM 0 HA ASP A 3 2.331 -6.731 1.591 1.00 21.54 H new ATOM 0 HB2 ASP A 3 0.069 -7.788 1.855 1.00 44.41 H new ATOM 0 HB3 ASP A 3 0.017 -6.047 1.660 1.00 44.41 H new ATOM 34 N CYS A 4 3.120 -8.955 0.883 1.00 74.44 N ATOM 35 CA CYS A 4 3.599 -10.281 0.513 1.00 65.45 C ATOM 36 C CYS A 4 3.942 -11.102 1.753 1.00 53.21 C ATOM 37 O CYS A 4 3.851 -10.612 2.879 1.00 5.24 O ATOM 38 CB CYS A 4 4.828 -10.168 -0.392 1.00 51.13 C ATOM 39 SG CYS A 4 6.073 -8.972 0.190 1.00 15.02 S ATOM 0 H CYS A 4 3.618 -8.530 1.665 1.00 74.44 H new ATOM 0 HA CYS A 4 2.801 -10.789 -0.029 1.00 65.45 H new ATOM 0 HB2 CYS A 4 5.295 -11.149 -0.477 1.00 51.13 H new ATOM 0 HB3 CYS A 4 4.504 -9.881 -1.392 1.00 51.13 H new ATOM 44 N LEU A 5 4.335 -12.352 1.538 1.00 31.30 N ATOM 45 CA LEU A 5 4.692 -13.242 2.638 1.00 55.11 C ATOM 46 C LEU A 5 6.174 -13.599 2.591 1.00 74.35 C ATOM 47 O LEU A 5 6.838 -13.402 1.574 1.00 20.31 O ATOM 48 CB LEU A 5 3.846 -14.516 2.584 1.00 1.43 C ATOM 49 CG LEU A 5 2.332 -14.314 2.525 1.00 54.22 C ATOM 50 CD1 LEU A 5 1.648 -15.561 1.987 1.00 73.13 C ATOM 51 CD2 LEU A 5 1.787 -13.956 3.900 1.00 52.32 C ATOM 0 H LEU A 5 4.415 -12.773 0.612 1.00 31.30 H new ATOM 0 HA LEU A 5 4.493 -12.720 3.574 1.00 55.11 H new ATOM 0 HB2 LEU A 5 4.150 -15.093 1.711 1.00 1.43 H new ATOM 0 HB3 LEU A 5 4.078 -15.120 3.461 1.00 1.43 H new ATOM 0 HG LEU A 5 2.122 -13.487 1.847 1.00 54.22 H new ATOM 0 HD11 LEU A 5 0.571 -15.399 1.952 1.00 73.13 H new ATOM 0 HD12 LEU A 5 2.016 -15.773 0.983 1.00 73.13 H new ATOM 0 HD13 LEU A 5 1.867 -16.406 2.640 1.00 73.13 H new ATOM 0 HD21 LEU A 5 0.708 -13.816 3.838 1.00 52.32 H new ATOM 0 HD22 LEU A 5 2.009 -14.761 4.600 1.00 52.32 H new ATOM 0 HD23 LEU A 5 2.253 -13.034 4.247 1.00 52.32 H new ATOM 63 N GLY A 6 6.685 -14.128 3.698 1.00 64.41 N ATOM 64 CA GLY A 6 8.085 -14.507 3.761 1.00 71.11 C ATOM 65 C GLY A 6 8.320 -15.935 3.308 1.00 2.55 C ATOM 66 O GLY A 6 7.575 -16.463 2.483 1.00 41.31 O ATOM 0 H GLY A 6 6.155 -14.301 4.552 1.00 64.41 H new ATOM 0 HA2 GLY A 6 8.670 -13.830 3.138 1.00 71.11 H new ATOM 0 HA3 GLY A 6 8.444 -14.390 4.783 1.00 71.11 H new ATOM 70 N PHE A 7 9.360 -16.561 3.849 1.00 43.03 N ATOM 71 CA PHE A 7 9.694 -17.935 3.494 1.00 73.53 C ATOM 72 C PHE A 7 8.933 -18.924 4.373 1.00 62.02 C ATOM 73 O PHE A 7 8.598 -18.622 5.518 1.00 51.20 O ATOM 74 CB PHE A 7 11.200 -18.169 3.629 1.00 12.25 C ATOM 75 CG PHE A 7 11.800 -18.902 2.464 1.00 22.45 C ATOM 76 CD1 PHE A 7 11.505 -20.238 2.243 1.00 1.02 C ATOM 77 CD2 PHE A 7 12.660 -18.257 1.591 1.00 41.52 C ATOM 78 CE1 PHE A 7 12.056 -20.916 1.172 1.00 54.01 C ATOM 79 CE2 PHE A 7 13.213 -18.929 0.518 1.00 62.23 C ATOM 80 CZ PHE A 7 12.912 -20.261 0.309 1.00 53.24 C ATOM 0 H PHE A 7 9.986 -16.139 4.535 1.00 43.03 H new ATOM 0 HA PHE A 7 9.401 -18.097 2.457 1.00 73.53 H new ATOM 0 HB2 PHE A 7 11.700 -17.207 3.739 1.00 12.25 H new ATOM 0 HB3 PHE A 7 11.391 -18.734 4.541 1.00 12.25 H new ATOM 0 HD1 PHE A 7 10.837 -20.755 2.915 1.00 1.02 H new ATOM 0 HD2 PHE A 7 12.901 -17.216 1.751 1.00 41.52 H new ATOM 0 HE1 PHE A 7 11.817 -21.957 1.010 1.00 54.01 H new ATOM 0 HE2 PHE A 7 13.880 -18.413 -0.157 1.00 62.23 H new ATOM 0 HZ PHE A 7 13.345 -20.789 -0.528 1.00 53.24 H new ATOM 90 N TRP A 8 8.664 -20.105 3.828 1.00 25.01 N ATOM 91 CA TRP A 8 7.943 -21.139 4.562 1.00 11.51 C ATOM 92 C TRP A 8 6.637 -20.593 5.129 1.00 50.43 C ATOM 93 O TRP A 8 6.158 -21.054 6.165 1.00 43.13 O ATOM 94 CB TRP A 8 8.812 -21.691 5.693 1.00 63.13 C ATOM 95 CG TRP A 8 10.225 -21.966 5.275 1.00 22.24 C ATOM 96 CD1 TRP A 8 11.353 -21.362 5.753 1.00 62.30 C ATOM 97 CD2 TRP A 8 10.660 -22.914 4.294 1.00 31.14 C ATOM 98 NE1 TRP A 8 12.463 -21.878 5.128 1.00 40.32 N ATOM 99 CE2 TRP A 8 12.065 -22.832 4.229 1.00 13.14 C ATOM 100 CE3 TRP A 8 10.000 -23.826 3.466 1.00 13.33 C ATOM 101 CZ2 TRP A 8 12.817 -23.626 3.368 1.00 4.23 C ATOM 102 CZ3 TRP A 8 10.748 -24.613 2.612 1.00 43.21 C ATOM 103 CH2 TRP A 8 12.145 -24.510 2.569 1.00 40.54 C ATOM 0 H TRP A 8 8.934 -20.370 2.881 1.00 25.01 H new ATOM 0 HA TRP A 8 7.708 -21.945 3.867 1.00 11.51 H new ATOM 0 HB2 TRP A 8 8.817 -20.979 6.519 1.00 63.13 H new ATOM 0 HB3 TRP A 8 8.366 -22.612 6.068 1.00 63.13 H new ATOM 0 HD1 TRP A 8 11.370 -20.592 6.510 1.00 62.30 H new ATOM 0 HE1 TRP A 8 13.427 -21.596 5.305 1.00 40.32 H new ATOM 0 HE3 TRP A 8 8.924 -23.914 3.493 1.00 13.33 H new ATOM 0 HZ2 TRP A 8 13.894 -23.547 3.332 1.00 4.23 H new ATOM 0 HZ3 TRP A 8 10.248 -25.320 1.966 1.00 43.21 H new ATOM 0 HH2 TRP A 8 12.702 -25.141 1.892 1.00 40.54 H new ATOM 114 N SER A 9 6.065 -19.608 4.443 1.00 71.11 N ATOM 115 CA SER A 9 4.815 -18.997 4.881 1.00 64.14 C ATOM 116 C SER A 9 3.626 -19.603 4.142 1.00 61.51 C ATOM 117 O SER A 9 3.575 -19.593 2.912 1.00 35.55 O ATOM 118 CB SER A 9 4.855 -17.485 4.652 1.00 0.12 C ATOM 119 OG SER A 9 4.076 -16.802 5.619 1.00 31.43 O ATOM 0 H SER A 9 6.447 -19.216 3.582 1.00 71.11 H new ATOM 0 HA SER A 9 4.697 -19.193 5.947 1.00 64.14 H new ATOM 0 HB2 SER A 9 5.886 -17.134 4.697 1.00 0.12 H new ATOM 0 HB3 SER A 9 4.484 -17.255 3.653 1.00 0.12 H new ATOM 0 HG SER A 9 4.244 -15.839 5.554 1.00 31.43 H new ATOM 125 N ALA A 10 2.672 -20.131 4.902 1.00 61.11 N ATOM 126 CA ALA A 10 1.482 -20.740 4.321 1.00 21.30 C ATOM 127 C ALA A 10 0.818 -19.802 3.319 1.00 44.10 C ATOM 128 O ALA A 10 0.721 -18.597 3.552 1.00 43.44 O ATOM 129 CB ALA A 10 0.499 -21.127 5.416 1.00 21.10 C ATOM 0 H ALA A 10 2.700 -20.149 5.921 1.00 61.11 H new ATOM 0 HA ALA A 10 1.788 -21.640 3.788 1.00 21.30 H new ATOM 0 HB1 ALA A 10 -0.385 -21.581 4.968 1.00 21.10 H new ATOM 0 HB2 ALA A 10 0.970 -21.841 6.092 1.00 21.10 H new ATOM 0 HB3 ALA A 10 0.207 -20.237 5.974 1.00 21.10 H new ATOM 135 N CYS A 11 0.363 -20.362 2.203 1.00 43.50 N ATOM 136 CA CYS A 11 -0.291 -19.575 1.164 1.00 25.11 C ATOM 137 C CYS A 11 -1.250 -20.439 0.351 1.00 50.14 C ATOM 138 O CYS A 11 -1.457 -21.612 0.658 1.00 73.04 O ATOM 139 CB CYS A 11 0.753 -18.944 0.240 1.00 20.02 C ATOM 140 SG CYS A 11 1.967 -20.127 -0.428 1.00 11.21 S ATOM 0 H CYS A 11 0.435 -21.358 1.995 1.00 43.50 H new ATOM 0 HA CYS A 11 -0.864 -18.784 1.648 1.00 25.11 H new ATOM 0 HB2 CYS A 11 0.241 -18.457 -0.590 1.00 20.02 H new ATOM 0 HB3 CYS A 11 1.284 -18.165 0.788 1.00 20.02 H new ATOM 145 N ASN A 12 -1.832 -19.849 -0.688 1.00 73.25 N ATOM 146 CA ASN A 12 -2.770 -20.564 -1.546 1.00 72.34 C ATOM 147 C ASN A 12 -2.157 -20.833 -2.917 1.00 61.52 C ATOM 148 O ASN A 12 -1.456 -19.996 -3.486 1.00 70.55 O ATOM 149 CB ASN A 12 -4.064 -19.763 -1.703 1.00 1.45 C ATOM 150 CG ASN A 12 -5.300 -20.639 -1.627 1.00 4.43 C ATOM 151 OD1 ASN A 12 -5.560 -21.277 -0.607 1.00 12.44 O ATOM 152 ND2 ASN A 12 -6.067 -20.673 -2.710 1.00 34.13 N ATOM 0 H ASN A 12 -1.671 -18.878 -0.956 1.00 73.25 H new ATOM 0 HA ASN A 12 -2.997 -21.520 -1.075 1.00 72.34 H new ATOM 0 HB2 ASN A 12 -4.113 -19.002 -0.925 1.00 1.45 H new ATOM 0 HB3 ASN A 12 -4.051 -19.240 -2.660 1.00 1.45 H new ATOM 0 HD21 ASN A 12 -6.912 -21.245 -2.719 1.00 34.13 H new ATOM 0 HD22 ASN A 12 -5.812 -20.127 -3.533 1.00 34.13 H new ATOM 159 N PRO A 13 -2.426 -22.029 -3.461 1.00 74.45 N ATOM 160 CA PRO A 13 -1.912 -22.436 -4.772 1.00 60.54 C ATOM 161 C PRO A 13 -2.559 -21.661 -5.915 1.00 63.22 C ATOM 162 O PRO A 13 -2.033 -21.622 -7.028 1.00 55.31 O ATOM 163 CB PRO A 13 -2.284 -23.919 -4.854 1.00 64.14 C ATOM 164 CG PRO A 13 -3.461 -24.065 -3.953 1.00 63.10 C ATOM 165 CD PRO A 13 -3.255 -23.076 -2.839 1.00 65.03 C ATOM 0 HA PRO A 13 -0.843 -22.244 -4.868 1.00 60.54 H new ATOM 0 HB2 PRO A 13 -2.529 -24.210 -5.876 1.00 64.14 H new ATOM 0 HB3 PRO A 13 -1.458 -24.553 -4.532 1.00 64.14 H new ATOM 0 HG2 PRO A 13 -4.389 -23.863 -4.488 1.00 63.10 H new ATOM 0 HG3 PRO A 13 -3.532 -25.081 -3.565 1.00 63.10 H new ATOM 0 HD2 PRO A 13 -4.202 -22.676 -2.476 1.00 65.03 H new ATOM 0 HD3 PRO A 13 -2.753 -23.531 -1.985 1.00 65.03 H new ATOM 173 N LYS A 14 -3.702 -21.045 -5.634 1.00 3.04 N ATOM 174 CA LYS A 14 -4.420 -20.269 -6.637 1.00 13.40 C ATOM 175 C LYS A 14 -4.089 -18.784 -6.516 1.00 72.53 C ATOM 176 O LYS A 14 -4.269 -18.020 -7.463 1.00 60.13 O ATOM 177 CB LYS A 14 -5.929 -20.479 -6.490 1.00 60.02 C ATOM 178 CG LYS A 14 -6.334 -21.940 -6.405 1.00 62.52 C ATOM 179 CD LYS A 14 -7.839 -22.095 -6.268 1.00 72.01 C ATOM 180 CE LYS A 14 -8.215 -23.487 -5.784 1.00 22.12 C ATOM 181 NZ LYS A 14 -9.557 -23.507 -5.139 1.00 52.25 N ATOM 0 H LYS A 14 -4.151 -21.068 -4.719 1.00 3.04 H new ATOM 0 HA LYS A 14 -4.105 -20.615 -7.622 1.00 13.40 H new ATOM 0 HB2 LYS A 14 -6.274 -19.962 -5.594 1.00 60.02 H new ATOM 0 HB3 LYS A 14 -6.436 -20.019 -7.338 1.00 60.02 H new ATOM 0 HG2 LYS A 14 -5.993 -22.465 -7.297 1.00 62.52 H new ATOM 0 HG3 LYS A 14 -5.840 -22.406 -5.552 1.00 62.52 H new ATOM 0 HD2 LYS A 14 -8.220 -21.350 -5.569 1.00 72.01 H new ATOM 0 HD3 LYS A 14 -8.315 -21.902 -7.230 1.00 72.01 H new ATOM 0 HE2 LYS A 14 -8.207 -24.179 -6.626 1.00 22.12 H new ATOM 0 HE3 LYS A 14 -7.466 -23.839 -5.075 1.00 22.12 H new ATOM 0 HZ1 LYS A 14 -9.776 -24.473 -4.823 1.00 52.25 H new ATOM 0 HZ2 LYS A 14 -9.558 -22.866 -4.320 1.00 52.25 H new ATOM 0 HZ3 LYS A 14 -10.276 -23.195 -5.823 1.00 52.25 H new ATOM 195 N ASN A 15 -3.603 -18.384 -5.346 1.00 35.44 N ATOM 196 CA ASN A 15 -3.246 -16.992 -5.102 1.00 53.41 C ATOM 197 C ASN A 15 -1.937 -16.894 -4.326 1.00 5.51 C ATOM 198 O ASN A 15 -1.936 -16.794 -3.099 1.00 12.22 O ATOM 199 CB ASN A 15 -4.363 -16.284 -4.332 1.00 20.35 C ATOM 200 CG ASN A 15 -4.239 -14.774 -4.390 1.00 41.01 C ATOM 201 OD1 ASN A 15 -3.879 -14.209 -5.423 1.00 74.22 O ATOM 202 ND2 ASN A 15 -4.537 -14.112 -3.278 1.00 23.52 N ATOM 0 H ASN A 15 -3.447 -19.005 -4.552 1.00 35.44 H new ATOM 0 HA ASN A 15 -3.113 -16.503 -6.067 1.00 53.41 H new ATOM 0 HB2 ASN A 15 -5.328 -16.582 -4.741 1.00 20.35 H new ATOM 0 HB3 ASN A 15 -4.344 -16.607 -3.291 1.00 20.35 H new ATOM 0 HD21 ASN A 15 -4.472 -13.094 -3.257 1.00 23.52 H new ATOM 0 HD22 ASN A 15 -4.831 -14.621 -2.445 1.00 23.52 H new ATOM 209 N ASP A 16 -0.823 -16.922 -5.050 1.00 21.04 N ATOM 210 CA ASP A 16 0.494 -16.835 -4.430 1.00 2.32 C ATOM 211 C ASP A 16 0.813 -15.397 -4.031 1.00 71.12 C ATOM 212 O ASP A 16 1.015 -14.534 -4.886 1.00 24.50 O ATOM 213 CB ASP A 16 1.567 -17.362 -5.384 1.00 74.04 C ATOM 214 CG ASP A 16 2.967 -16.968 -4.957 1.00 33.23 C ATOM 215 OD1 ASP A 16 3.339 -15.793 -5.157 1.00 23.43 O ATOM 216 OD2 ASP A 16 3.690 -17.835 -4.423 1.00 23.13 O ATOM 0 H ASP A 16 -0.806 -17.004 -6.067 1.00 21.04 H new ATOM 0 HA ASP A 16 0.485 -17.450 -3.530 1.00 2.32 H new ATOM 0 HB2 ASP A 16 1.499 -18.449 -5.437 1.00 74.04 H new ATOM 0 HB3 ASP A 16 1.376 -16.981 -6.387 1.00 74.04 H new ATOM 221 N LYS A 17 0.855 -15.146 -2.727 1.00 52.41 N ATOM 222 CA LYS A 17 1.149 -13.813 -2.213 1.00 72.15 C ATOM 223 C LYS A 17 2.505 -13.786 -1.516 1.00 41.21 C ATOM 224 O LYS A 17 2.721 -13.008 -0.586 1.00 32.32 O ATOM 225 CB LYS A 17 0.055 -13.366 -1.242 1.00 14.24 C ATOM 226 CG LYS A 17 -1.183 -12.818 -1.930 1.00 14.41 C ATOM 227 CD LYS A 17 -1.027 -11.345 -2.270 1.00 4.14 C ATOM 228 CE LYS A 17 -2.377 -10.664 -2.436 1.00 24.44 C ATOM 229 NZ LYS A 17 -2.274 -9.419 -3.246 1.00 31.03 N ATOM 0 H LYS A 17 0.689 -15.848 -2.006 1.00 52.41 H new ATOM 0 HA LYS A 17 1.180 -13.124 -3.057 1.00 72.15 H new ATOM 0 HB2 LYS A 17 -0.232 -14.212 -0.617 1.00 14.24 H new ATOM 0 HB3 LYS A 17 0.460 -12.602 -0.579 1.00 14.24 H new ATOM 0 HG2 LYS A 17 -1.374 -13.384 -2.841 1.00 14.41 H new ATOM 0 HG3 LYS A 17 -2.050 -12.953 -1.283 1.00 14.41 H new ATOM 0 HD2 LYS A 17 -0.462 -10.847 -1.482 1.00 4.14 H new ATOM 0 HD3 LYS A 17 -0.451 -11.242 -3.190 1.00 4.14 H new ATOM 0 HE2 LYS A 17 -3.074 -11.352 -2.914 1.00 24.44 H new ATOM 0 HE3 LYS A 17 -2.787 -10.426 -1.454 1.00 24.44 H new ATOM 0 HZ1 LYS A 17 -3.215 -8.985 -3.336 1.00 31.03 H new ATOM 0 HZ2 LYS A 17 -1.628 -8.752 -2.777 1.00 31.03 H new ATOM 0 HZ3 LYS A 17 -1.907 -9.649 -4.191 1.00 31.03 H new ATOM 243 N CYS A 18 3.417 -14.638 -1.972 1.00 30.10 N ATOM 244 CA CYS A 18 4.753 -14.711 -1.393 1.00 70.40 C ATOM 245 C CYS A 18 5.632 -13.574 -1.907 1.00 34.41 C ATOM 246 O CYS A 18 5.283 -12.892 -2.871 1.00 34.13 O ATOM 247 CB CYS A 18 5.400 -16.059 -1.720 1.00 41.43 C ATOM 248 SG CYS A 18 4.323 -17.495 -1.413 1.00 72.12 S ATOM 0 H CYS A 18 3.255 -15.288 -2.741 1.00 30.10 H new ATOM 0 HA CYS A 18 4.659 -14.613 -0.311 1.00 70.40 H new ATOM 0 HB2 CYS A 18 5.700 -16.061 -2.768 1.00 41.43 H new ATOM 0 HB3 CYS A 18 6.309 -16.167 -1.128 1.00 41.43 H new ATOM 253 N CYS A 19 6.774 -13.377 -1.257 1.00 15.52 N ATOM 254 CA CYS A 19 7.703 -12.323 -1.646 1.00 61.13 C ATOM 255 C CYS A 19 9.051 -12.911 -2.056 1.00 14.24 C ATOM 256 O CYS A 19 9.212 -14.129 -2.129 1.00 55.55 O ATOM 257 CB CYS A 19 7.895 -11.332 -0.496 1.00 74.33 C ATOM 258 SG CYS A 19 7.708 -9.586 -0.980 1.00 73.15 S ATOM 0 H CYS A 19 7.078 -13.934 -0.458 1.00 15.52 H new ATOM 0 HA CYS A 19 7.279 -11.797 -2.502 1.00 61.13 H new ATOM 0 HB2 CYS A 19 7.174 -11.559 0.289 1.00 74.33 H new ATOM 0 HB3 CYS A 19 8.888 -11.475 -0.069 1.00 74.33 H new ATOM 263 N ALA A 20 10.015 -12.036 -2.320 1.00 44.04 N ATOM 264 CA ALA A 20 11.349 -12.467 -2.720 1.00 22.42 C ATOM 265 C ALA A 20 11.284 -13.432 -3.899 1.00 31.43 C ATOM 266 O ALA A 20 12.147 -14.295 -4.055 1.00 41.23 O ATOM 267 CB ALA A 20 12.069 -13.114 -1.545 1.00 54.12 C ATOM 0 H ALA A 20 9.897 -11.024 -2.264 1.00 44.04 H new ATOM 0 HA ALA A 20 11.909 -11.587 -3.035 1.00 22.42 H new ATOM 0 HB1 ALA A 20 13.064 -13.431 -1.858 1.00 54.12 H new ATOM 0 HB2 ALA A 20 12.157 -12.394 -0.731 1.00 54.12 H new ATOM 0 HB3 ALA A 20 11.503 -13.980 -1.204 1.00 54.12 H new ATOM 273 N ASN A 21 10.254 -13.281 -4.725 1.00 70.10 N ATOM 274 CA ASN A 21 10.076 -14.141 -5.890 1.00 13.24 C ATOM 275 C ASN A 21 9.908 -15.598 -5.470 1.00 13.25 C ATOM 276 O ASN A 21 10.296 -16.514 -6.196 1.00 5.42 O ATOM 277 CB ASN A 21 11.270 -14.006 -6.837 1.00 12.33 C ATOM 278 CG ASN A 21 11.811 -12.590 -6.886 1.00 64.10 C ATOM 279 OD1 ASN A 21 11.139 -11.672 -7.357 1.00 30.54 O ATOM 280 ND2 ASN A 21 13.033 -12.407 -6.399 1.00 42.02 N ATOM 0 H ASN A 21 9.530 -12.572 -4.610 1.00 70.10 H new ATOM 0 HA ASN A 21 9.171 -13.824 -6.409 1.00 13.24 H new ATOM 0 HB2 ASN A 21 12.062 -14.684 -6.518 1.00 12.33 H new ATOM 0 HB3 ASN A 21 10.972 -14.313 -7.839 1.00 12.33 H new ATOM 0 HD21 ASN A 21 13.451 -11.476 -6.406 1.00 42.02 H new ATOM 0 HD22 ASN A 21 13.554 -13.197 -6.018 1.00 42.02 H new ATOM 287 N LEU A 22 9.326 -15.805 -4.294 1.00 31.35 N ATOM 288 CA LEU A 22 9.105 -17.151 -3.776 1.00 21.30 C ATOM 289 C LEU A 22 8.049 -17.884 -4.597 1.00 14.21 C ATOM 290 O LEU A 22 7.510 -17.341 -5.562 1.00 2.23 O ATOM 291 CB LEU A 22 8.676 -17.091 -2.309 1.00 0.21 C ATOM 292 CG LEU A 22 9.792 -16.845 -1.293 1.00 11.31 C ATOM 293 CD1 LEU A 22 9.245 -16.143 -0.059 1.00 44.03 C ATOM 294 CD2 LEU A 22 10.463 -18.156 -0.910 1.00 12.34 C ATOM 0 H LEU A 22 8.999 -15.058 -3.681 1.00 31.35 H new ATOM 0 HA LEU A 22 10.043 -17.701 -3.851 1.00 21.30 H new ATOM 0 HB2 LEU A 22 7.933 -16.301 -2.201 1.00 0.21 H new ATOM 0 HB3 LEU A 22 8.183 -18.030 -2.057 1.00 0.21 H new ATOM 0 HG LEU A 22 10.540 -16.198 -1.752 1.00 11.31 H new ATOM 0 HD11 LEU A 22 10.053 -15.976 0.653 1.00 44.03 H new ATOM 0 HD12 LEU A 22 8.812 -15.185 -0.347 1.00 44.03 H new ATOM 0 HD13 LEU A 22 8.477 -16.764 0.403 1.00 44.03 H new ATOM 0 HD21 LEU A 22 11.255 -17.962 -0.186 1.00 12.34 H new ATOM 0 HD22 LEU A 22 9.726 -18.827 -0.470 1.00 12.34 H new ATOM 0 HD23 LEU A 22 10.890 -18.619 -1.799 1.00 12.34 H new ATOM 306 N VAL A 23 7.755 -19.120 -4.206 1.00 13.21 N ATOM 307 CA VAL A 23 6.760 -19.926 -4.903 1.00 70.12 C ATOM 308 C VAL A 23 5.832 -20.627 -3.918 1.00 14.24 C ATOM 309 O VAL A 23 6.263 -21.082 -2.858 1.00 33.21 O ATOM 310 CB VAL A 23 7.426 -20.983 -5.805 1.00 13.25 C ATOM 311 CG1 VAL A 23 8.366 -21.861 -4.993 1.00 44.33 C ATOM 312 CG2 VAL A 23 6.371 -21.824 -6.507 1.00 32.22 C ATOM 0 H VAL A 23 8.192 -19.585 -3.410 1.00 13.21 H new ATOM 0 HA VAL A 23 6.178 -19.244 -5.523 1.00 70.12 H new ATOM 0 HB VAL A 23 8.014 -20.469 -6.566 1.00 13.25 H new ATOM 0 HG11 VAL A 23 8.827 -22.602 -5.646 1.00 44.33 H new ATOM 0 HG12 VAL A 23 9.141 -21.243 -4.541 1.00 44.33 H new ATOM 0 HG13 VAL A 23 7.804 -22.369 -4.209 1.00 44.33 H new ATOM 0 HG21 VAL A 23 6.859 -22.565 -7.140 1.00 32.22 H new ATOM 0 HG22 VAL A 23 5.755 -22.330 -5.764 1.00 32.22 H new ATOM 0 HG23 VAL A 23 5.742 -21.180 -7.121 1.00 32.22 H new ATOM 322 N CYS A 24 4.554 -20.710 -4.274 1.00 21.33 N ATOM 323 CA CYS A 24 3.563 -21.356 -3.422 1.00 12.35 C ATOM 324 C CYS A 24 3.352 -22.809 -3.837 1.00 54.30 C ATOM 325 O CYS A 24 2.597 -23.096 -4.766 1.00 64.14 O ATOM 326 CB CYS A 24 2.235 -20.598 -3.484 1.00 2.21 C ATOM 327 SG CYS A 24 1.134 -20.909 -2.067 1.00 30.35 S ATOM 0 H CYS A 24 4.181 -20.338 -5.147 1.00 21.33 H new ATOM 0 HA CYS A 24 3.936 -21.340 -2.398 1.00 12.35 H new ATOM 0 HB2 CYS A 24 2.441 -19.529 -3.542 1.00 2.21 H new ATOM 0 HB3 CYS A 24 1.715 -20.873 -4.402 1.00 2.21 H new ATOM 332 N SER A 25 4.023 -23.721 -3.141 1.00 40.13 N ATOM 333 CA SER A 25 3.912 -25.144 -3.440 1.00 1.14 C ATOM 334 C SER A 25 2.475 -25.625 -3.265 1.00 71.22 C ATOM 335 O SER A 25 1.900 -25.518 -2.182 1.00 52.21 O ATOM 336 CB SER A 25 4.845 -25.951 -2.535 1.00 4.53 C ATOM 337 OG SER A 25 4.527 -27.331 -2.575 1.00 3.13 O ATOM 0 H SER A 25 4.649 -23.500 -2.367 1.00 40.13 H new ATOM 0 HA SER A 25 4.204 -25.296 -4.479 1.00 1.14 H new ATOM 0 HB2 SER A 25 5.878 -25.804 -2.849 1.00 4.53 H new ATOM 0 HB3 SER A 25 4.768 -25.586 -1.511 1.00 4.53 H new ATOM 0 HG SER A 25 5.230 -27.842 -2.121 1.00 3.13 H new ATOM 343 N SER A 26 1.901 -26.156 -4.340 1.00 33.10 N ATOM 344 CA SER A 26 0.529 -26.651 -4.308 1.00 43.23 C ATOM 345 C SER A 26 0.422 -27.898 -3.436 1.00 72.14 C ATOM 346 O SER A 26 -0.676 -28.350 -3.111 1.00 32.20 O ATOM 347 CB SER A 26 0.044 -26.962 -5.725 1.00 41.14 C ATOM 348 OG SER A 26 1.136 -27.120 -6.615 1.00 32.51 O ATOM 0 H SER A 26 2.364 -26.255 -5.243 1.00 33.10 H new ATOM 0 HA SER A 26 -0.102 -25.873 -3.878 1.00 43.23 H new ATOM 0 HB2 SER A 26 -0.556 -27.872 -5.716 1.00 41.14 H new ATOM 0 HB3 SER A 26 -0.602 -26.157 -6.076 1.00 41.14 H new ATOM 0 HG SER A 26 0.799 -27.320 -7.513 1.00 32.51 H new ATOM 354 N LYS A 27 1.570 -28.451 -3.061 1.00 4.40 N ATOM 355 CA LYS A 27 1.609 -29.645 -2.226 1.00 35.13 C ATOM 356 C LYS A 27 1.711 -29.274 -0.750 1.00 4.02 C ATOM 357 O LYS A 27 0.796 -29.535 0.031 1.00 12.54 O ATOM 358 CB LYS A 27 2.790 -30.533 -2.623 1.00 3.31 C ATOM 359 CG LYS A 27 2.563 -32.008 -2.345 1.00 30.51 C ATOM 360 CD LYS A 27 1.468 -32.580 -3.229 1.00 74.23 C ATOM 361 CE LYS A 27 1.855 -33.941 -3.788 1.00 3.15 C ATOM 362 NZ LYS A 27 1.340 -35.054 -2.943 1.00 64.10 N ATOM 0 H LYS A 27 2.488 -28.090 -3.323 1.00 4.40 H new ATOM 0 HA LYS A 27 0.681 -30.196 -2.381 1.00 35.13 H new ATOM 0 HB2 LYS A 27 2.993 -30.399 -3.686 1.00 3.31 H new ATOM 0 HB3 LYS A 27 3.679 -30.203 -2.085 1.00 3.31 H new ATOM 0 HG2 LYS A 27 3.490 -32.557 -2.511 1.00 30.51 H new ATOM 0 HG3 LYS A 27 2.295 -32.145 -1.297 1.00 30.51 H new ATOM 0 HD2 LYS A 27 0.546 -32.670 -2.655 1.00 74.23 H new ATOM 0 HD3 LYS A 27 1.266 -31.892 -4.050 1.00 74.23 H new ATOM 0 HE2 LYS A 27 1.464 -34.042 -4.800 1.00 3.15 H new ATOM 0 HE3 LYS A 27 2.941 -34.010 -3.857 1.00 3.15 H new ATOM 0 HZ1 LYS A 27 1.625 -35.965 -3.357 1.00 64.10 H new ATOM 0 HZ2 LYS A 27 1.733 -34.972 -1.984 1.00 64.10 H new ATOM 0 HZ3 LYS A 27 0.302 -35.004 -2.897 1.00 64.10 H new ATOM 376 N HIS A 28 2.831 -28.663 -0.374 1.00 53.04 N ATOM 377 CA HIS A 28 3.052 -28.254 1.008 1.00 13.11 C ATOM 378 C HIS A 28 2.196 -27.040 1.359 1.00 63.21 C ATOM 379 O HIS A 28 1.977 -26.740 2.533 1.00 62.03 O ATOM 380 CB HIS A 28 4.529 -27.935 1.238 1.00 42.33 C ATOM 381 CG HIS A 28 5.267 -29.009 1.975 1.00 33.53 C ATOM 382 ND1 HIS A 28 6.502 -29.479 1.583 1.00 24.44 N ATOM 383 CD2 HIS A 28 4.937 -29.706 3.088 1.00 13.22 C ATOM 384 CE1 HIS A 28 6.900 -30.419 2.422 1.00 32.42 C ATOM 385 NE2 HIS A 28 5.968 -30.576 3.345 1.00 52.40 N ATOM 0 H HIS A 28 3.599 -28.441 -1.007 1.00 53.04 H new ATOM 0 HA HIS A 28 2.762 -29.081 1.656 1.00 13.11 H new ATOM 0 HB2 HIS A 28 5.011 -27.771 0.274 1.00 42.33 H new ATOM 0 HB3 HIS A 28 4.608 -27.003 1.797 1.00 42.33 H new ATOM 0 HD2 HIS A 28 4.031 -29.598 3.666 1.00 13.22 H new ATOM 0 HE1 HIS A 28 7.829 -30.966 2.363 1.00 32.42 H new ATOM 0 HE2 HIS A 28 6.008 -31.236 4.122 1.00 52.40 H new ATOM 393 N LYS A 29 1.716 -26.345 0.334 1.00 53.13 N ATOM 394 CA LYS A 29 0.884 -25.164 0.532 1.00 31.03 C ATOM 395 C LYS A 29 1.617 -24.115 1.362 1.00 24.11 C ATOM 396 O LYS A 29 1.157 -23.727 2.436 1.00 64.10 O ATOM 397 CB LYS A 29 -0.428 -25.549 1.221 1.00 44.41 C ATOM 398 CG LYS A 29 -1.100 -26.767 0.612 1.00 25.22 C ATOM 399 CD LYS A 29 -2.489 -26.983 1.187 1.00 34.12 C ATOM 400 CE LYS A 29 -2.432 -27.337 2.665 1.00 33.13 C ATOM 401 NZ LYS A 29 -2.481 -26.125 3.528 1.00 11.44 N ATOM 0 H LYS A 29 1.889 -26.579 -0.644 1.00 53.13 H new ATOM 0 HA LYS A 29 0.663 -24.738 -0.447 1.00 31.03 H new ATOM 0 HB2 LYS A 29 -0.232 -25.742 2.276 1.00 44.41 H new ATOM 0 HB3 LYS A 29 -1.115 -24.704 1.174 1.00 44.41 H new ATOM 0 HG2 LYS A 29 -1.168 -26.644 -0.469 1.00 25.22 H new ATOM 0 HG3 LYS A 29 -0.488 -27.651 0.794 1.00 25.22 H new ATOM 0 HD2 LYS A 29 -3.085 -26.080 1.051 1.00 34.12 H new ATOM 0 HD3 LYS A 29 -2.990 -27.781 0.640 1.00 34.12 H new ATOM 0 HE2 LYS A 29 -3.266 -27.994 2.914 1.00 33.13 H new ATOM 0 HE3 LYS A 29 -1.517 -27.892 2.870 1.00 33.13 H new ATOM 0 HZ1 LYS A 29 -1.652 -26.112 4.156 1.00 11.44 H new ATOM 0 HZ2 LYS A 29 -2.477 -25.273 2.931 1.00 11.44 H new ATOM 0 HZ3 LYS A 29 -3.349 -26.142 4.101 1.00 11.44 H new ATOM 415 N TRP A 30 2.758 -23.660 0.857 1.00 41.11 N ATOM 416 CA TRP A 30 3.554 -22.654 1.552 1.00 60.33 C ATOM 417 C TRP A 30 4.511 -21.958 0.590 1.00 13.33 C ATOM 418 O TRP A 30 4.687 -22.391 -0.549 1.00 20.34 O ATOM 419 CB TRP A 30 4.340 -23.297 2.696 1.00 75.21 C ATOM 420 CG TRP A 30 5.348 -24.304 2.232 1.00 72.31 C ATOM 421 CD1 TRP A 30 5.514 -24.771 0.959 1.00 4.12 C ATOM 422 CD2 TRP A 30 6.327 -24.970 3.037 1.00 60.02 C ATOM 423 NE1 TRP A 30 6.538 -25.687 0.924 1.00 2.45 N ATOM 424 CE2 TRP A 30 7.054 -25.826 2.186 1.00 53.21 C ATOM 425 CE3 TRP A 30 6.662 -24.925 4.393 1.00 62.14 C ATOM 426 CZ2 TRP A 30 8.093 -26.629 2.649 1.00 54.20 C ATOM 427 CZ3 TRP A 30 7.693 -25.723 4.851 1.00 43.13 C ATOM 428 CH2 TRP A 30 8.399 -26.565 3.981 1.00 2.21 C ATOM 0 H TRP A 30 3.153 -23.971 -0.031 1.00 41.11 H new ATOM 0 HA TRP A 30 2.874 -21.908 1.962 1.00 60.33 H new ATOM 0 HB2 TRP A 30 4.850 -22.516 3.260 1.00 75.21 H new ATOM 0 HB3 TRP A 30 3.642 -23.780 3.380 1.00 75.21 H new ATOM 0 HD1 TRP A 30 4.927 -24.465 0.106 1.00 4.12 H new ATOM 0 HE1 TRP A 30 6.861 -26.183 0.093 1.00 2.45 H new ATOM 0 HE3 TRP A 30 6.125 -24.278 5.071 1.00 62.14 H new ATOM 0 HZ2 TRP A 30 8.638 -27.279 1.981 1.00 54.20 H new ATOM 0 HZ3 TRP A 30 7.959 -25.697 5.897 1.00 43.13 H new ATOM 0 HH2 TRP A 30 9.201 -27.176 4.370 1.00 2.21 H new ATOM 439 N CYS A 31 5.127 -20.876 1.055 1.00 33.14 N ATOM 440 CA CYS A 31 6.066 -20.119 0.237 1.00 52.12 C ATOM 441 C CYS A 31 7.463 -20.728 0.307 1.00 21.24 C ATOM 442 O CYS A 31 8.275 -20.352 1.153 1.00 41.32 O ATOM 443 CB CYS A 31 6.110 -18.659 0.693 1.00 64.21 C ATOM 444 SG CYS A 31 4.512 -17.794 0.574 1.00 52.21 S ATOM 0 H CYS A 31 4.992 -20.504 1.995 1.00 33.14 H new ATOM 0 HA CYS A 31 5.723 -20.160 -0.797 1.00 52.12 H new ATOM 0 HB2 CYS A 31 6.454 -18.623 1.727 1.00 64.21 H new ATOM 0 HB3 CYS A 31 6.846 -18.124 0.093 1.00 64.21 H new ATOM 449 N LYS A 32 7.737 -21.672 -0.587 1.00 34.11 N ATOM 450 CA LYS A 32 9.035 -22.334 -0.629 1.00 2.31 C ATOM 451 C LYS A 32 9.887 -21.788 -1.771 1.00 21.44 C ATOM 452 O LYS A 32 9.462 -20.898 -2.505 1.00 14.43 O ATOM 453 CB LYS A 32 8.856 -23.845 -0.789 1.00 73.02 C ATOM 454 CG LYS A 32 8.123 -24.239 -2.060 1.00 64.13 C ATOM 455 CD LYS A 32 9.068 -24.854 -3.080 1.00 55.30 C ATOM 456 CE LYS A 32 9.623 -26.184 -2.595 1.00 1.35 C ATOM 457 NZ LYS A 32 11.092 -26.287 -2.820 1.00 14.34 N ATOM 0 H LYS A 32 7.076 -21.996 -1.293 1.00 34.11 H new ATOM 0 HA LYS A 32 9.548 -22.134 0.312 1.00 2.31 H new ATOM 0 HB2 LYS A 32 9.836 -24.321 -0.782 1.00 73.02 H new ATOM 0 HB3 LYS A 32 8.308 -24.231 0.071 1.00 73.02 H new ATOM 0 HG2 LYS A 32 7.332 -24.950 -1.820 1.00 64.13 H new ATOM 0 HG3 LYS A 32 7.642 -23.361 -2.491 1.00 64.13 H new ATOM 0 HD2 LYS A 32 8.542 -25.001 -4.023 1.00 55.30 H new ATOM 0 HD3 LYS A 32 9.890 -24.166 -3.277 1.00 55.30 H new ATOM 0 HE2 LYS A 32 9.409 -26.301 -1.533 1.00 1.35 H new ATOM 0 HE3 LYS A 32 9.118 -26.999 -3.113 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 11.300 -27.145 -3.370 1.00 14.34 H new ATOM 0 HZ2 LYS A 32 11.422 -25.452 -3.344 1.00 14.34 H new ATOM 0 HZ3 LYS A 32 11.581 -26.336 -1.903 1.00 14.34 H new ATOM 471 N GLY A 33 11.093 -22.331 -1.915 1.00 54.41 N ATOM 472 CA GLY A 33 11.984 -21.886 -2.971 1.00 21.54 C ATOM 473 C GLY A 33 11.861 -22.728 -4.226 1.00 1.44 C ATOM 474 O GLY A 33 12.077 -23.939 -4.194 1.00 32.31 O ATOM 0 H GLY A 33 11.468 -23.070 -1.320 1.00 54.41 H new ATOM 0 HA2 GLY A 33 11.766 -20.846 -3.212 1.00 21.54 H new ATOM 0 HA3 GLY A 33 13.013 -21.921 -2.613 1.00 21.54 H new ATOM 478 N LYS A 34 11.512 -22.085 -5.335 1.00 12.22 N ATOM 479 CA LYS A 34 11.359 -22.781 -6.607 1.00 44.40 C ATOM 480 C LYS A 34 12.688 -23.375 -7.064 1.00 75.24 C ATOM 481 O LYS A 34 13.564 -22.661 -7.553 1.00 1.34 O ATOM 482 CB LYS A 34 10.823 -21.824 -7.674 1.00 14.21 C ATOM 483 CG LYS A 34 10.080 -22.523 -8.800 1.00 5.21 C ATOM 484 CD LYS A 34 10.179 -21.744 -10.101 1.00 11.33 C ATOM 485 CE LYS A 34 9.325 -20.485 -10.063 1.00 23.34 C ATOM 486 NZ LYS A 34 9.514 -19.650 -11.281 1.00 31.10 N ATOM 0 H LYS A 34 11.330 -21.082 -5.379 1.00 12.22 H new ATOM 0 HA LYS A 34 10.646 -23.594 -6.465 1.00 44.40 H new ATOM 0 HB2 LYS A 34 10.155 -21.104 -7.202 1.00 14.21 H new ATOM 0 HB3 LYS A 34 11.655 -21.259 -8.095 1.00 14.21 H new ATOM 0 HG2 LYS A 34 10.490 -23.523 -8.942 1.00 5.21 H new ATOM 0 HG3 LYS A 34 9.032 -22.644 -8.526 1.00 5.21 H new ATOM 0 HD2 LYS A 34 11.219 -21.474 -10.287 1.00 11.33 H new ATOM 0 HD3 LYS A 34 9.861 -22.376 -10.930 1.00 11.33 H new ATOM 0 HE2 LYS A 34 8.275 -20.761 -9.971 1.00 23.34 H new ATOM 0 HE3 LYS A 34 9.579 -19.900 -9.179 1.00 23.34 H new ATOM 0 HZ1 LYS A 34 8.915 -18.802 -11.217 1.00 31.10 H new ATOM 0 HZ2 LYS A 34 10.511 -19.365 -11.355 1.00 31.10 H new ATOM 0 HZ3 LYS A 34 9.247 -20.199 -12.123 1.00 31.10 H new ATOM 500 N LEU A 35 12.830 -24.686 -6.905 1.00 34.41 N ATOM 501 CA LEU A 35 14.051 -25.378 -7.303 1.00 51.32 C ATOM 502 C LEU A 35 14.131 -25.512 -8.820 1.00 54.25 C ATOM 503 O LEU A 35 13.298 -26.173 -9.440 1.00 72.30 O ATOM 504 CB LEU A 35 14.112 -26.761 -6.654 1.00 21.34 C ATOM 505 CG LEU A 35 15.501 -27.391 -6.545 1.00 3.22 C ATOM 506 CD1 LEU A 35 15.519 -28.461 -5.465 1.00 23.15 C ATOM 507 CD2 LEU A 35 15.929 -27.975 -7.884 1.00 13.54 C ATOM 0 H LEU A 35 12.114 -25.292 -6.503 1.00 34.41 H new ATOM 0 HA LEU A 35 14.901 -24.786 -6.963 1.00 51.32 H new ATOM 0 HB2 LEU A 35 13.688 -26.689 -5.652 1.00 21.34 H new ATOM 0 HB3 LEU A 35 13.473 -27.436 -7.223 1.00 21.34 H new ATOM 0 HG LEU A 35 16.211 -26.612 -6.267 1.00 3.22 H new ATOM 0 HD11 LEU A 35 16.516 -28.898 -5.402 1.00 23.15 H new ATOM 0 HD12 LEU A 35 15.258 -28.014 -4.506 1.00 23.15 H new ATOM 0 HD13 LEU A 35 14.797 -29.239 -5.712 1.00 23.15 H new ATOM 0 HD21 LEU A 35 16.920 -28.419 -7.787 1.00 13.54 H new ATOM 0 HD22 LEU A 35 15.217 -28.741 -8.191 1.00 13.54 H new ATOM 0 HD23 LEU A 35 15.957 -27.184 -8.633 1.00 13.54 H new