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= -1.52 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= -0.0034 X(o=-0.0034,f=-0.018) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.235 X(o=-0.23,f=-0.27) USER MOD Single : A 25 SER OG : rot 179:sc= 0.26 USER MOD Single : A 26 SER OG : rot 17:sc= 0.409! USER MOD Single : A 27 LYS NZ :NH3+ -110:sc= -0.146 (180deg=-2.57!) USER MOD Single : A 28 HIS : no HD1:sc= -0.288 X(o=-0.29,f=-0.53) 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 2.109 -5.857 -0.092 1.00 3.24 N ATOM 23 CA ASP A 3 1.520 -6.922 0.712 1.00 54.44 C ATOM 24 C ASP A 3 1.950 -8.292 0.198 1.00 43.11 C ATOM 25 O ASP A 3 1.469 -8.759 -0.834 1.00 75.35 O ATOM 26 CB ASP A 3 -0.006 -6.815 0.698 1.00 11.51 C ATOM 27 CG ASP A 3 -0.541 -6.341 -0.639 1.00 74.51 C ATOM 28 OD1 ASP A 3 -0.395 -7.084 -1.632 1.00 43.55 O ATOM 29 OD2 ASP A 3 -1.106 -5.229 -0.692 1.00 53.24 O ATOM 0 HA ASP A 3 1.876 -6.810 1.736 1.00 54.44 H new ATOM 0 HB2 ASP A 3 -0.438 -7.788 0.935 1.00 11.51 H new ATOM 0 HB3 ASP A 3 -0.326 -6.126 1.479 1.00 11.51 H new ATOM 34 N CYS A 4 2.861 -8.931 0.924 1.00 2.12 N ATOM 35 CA CYS A 4 3.359 -10.247 0.542 1.00 11.13 C ATOM 36 C CYS A 4 3.729 -11.067 1.775 1.00 70.24 C ATOM 37 O CYS A 4 3.631 -10.588 2.905 1.00 23.43 O ATOM 38 CB CYS A 4 4.575 -10.109 -0.376 1.00 11.41 C ATOM 39 SG CYS A 4 5.805 -8.894 0.198 1.00 43.24 S ATOM 0 H CYS A 4 3.270 -8.558 1.781 1.00 2.12 H new ATOM 0 HA CYS A 4 2.565 -10.767 0.006 1.00 11.13 H new ATOM 0 HB2 CYS A 4 5.058 -11.082 -0.471 1.00 11.41 H new ATOM 0 HB3 CYS A 4 4.235 -9.823 -1.371 1.00 11.41 H new ATOM 44 N LEU A 5 4.154 -12.305 1.548 1.00 23.23 N ATOM 45 CA LEU A 5 4.540 -13.193 2.640 1.00 71.25 C ATOM 46 C LEU A 5 6.028 -13.520 2.575 1.00 24.24 C ATOM 47 O LEU A 5 6.670 -13.339 1.542 1.00 42.03 O ATOM 48 CB LEU A 5 3.720 -14.484 2.587 1.00 11.52 C ATOM 49 CG LEU A 5 2.201 -14.313 2.567 1.00 55.12 C ATOM 50 CD1 LEU A 5 1.528 -15.579 2.058 1.00 0.52 C ATOM 51 CD2 LEU A 5 1.686 -13.953 3.953 1.00 74.12 C ATOM 0 H LEU A 5 4.240 -12.717 0.619 1.00 23.23 H new ATOM 0 HA LEU A 5 4.340 -12.680 3.581 1.00 71.25 H new ATOM 0 HB2 LEU A 5 4.015 -15.042 1.698 1.00 11.52 H new ATOM 0 HB3 LEU A 5 3.986 -15.095 3.449 1.00 11.52 H new ATOM 0 HG LEU A 5 1.955 -13.497 1.887 1.00 55.12 H new ATOM 0 HD11 LEU A 5 0.447 -15.439 2.051 1.00 0.52 H new ATOM 0 HD12 LEU A 5 1.873 -15.793 1.046 1.00 0.52 H new ATOM 0 HD13 LEU A 5 1.781 -16.414 2.712 1.00 0.52 H new ATOM 0 HD21 LEU A 5 0.603 -13.835 3.919 1.00 74.12 H new ATOM 0 HD22 LEU A 5 1.943 -14.747 4.654 1.00 74.12 H new ATOM 0 HD23 LEU A 5 2.143 -13.019 4.279 1.00 74.12 H new ATOM 63 N GLY A 6 6.571 -14.006 3.688 1.00 1.41 N ATOM 64 CA GLY A 6 7.979 -14.352 3.736 1.00 24.44 C ATOM 65 C GLY A 6 8.241 -15.779 3.294 1.00 12.44 C ATOM 66 O GLY A 6 7.494 -16.333 2.487 1.00 3.14 O ATOM 0 H GLY A 6 6.060 -14.166 4.556 1.00 1.41 H new ATOM 0 HA2 GLY A 6 8.540 -13.669 3.098 1.00 24.44 H new ATOM 0 HA3 GLY A 6 8.349 -14.216 4.752 1.00 24.44 H new ATOM 70 N PHE A 7 9.305 -16.374 3.823 1.00 73.44 N ATOM 71 CA PHE A 7 9.665 -17.744 3.476 1.00 74.33 C ATOM 72 C PHE A 7 8.934 -18.742 4.370 1.00 1.31 C ATOM 73 O PHE A 7 8.607 -18.439 5.518 1.00 42.24 O ATOM 74 CB PHE A 7 11.177 -17.944 3.599 1.00 14.21 C ATOM 75 CG PHE A 7 11.782 -18.674 2.435 1.00 71.33 C ATOM 76 CD1 PHE A 7 11.509 -20.016 2.224 1.00 22.32 C ATOM 77 CD2 PHE A 7 12.624 -18.019 1.551 1.00 42.02 C ATOM 78 CE1 PHE A 7 12.064 -20.691 1.153 1.00 23.54 C ATOM 79 CE2 PHE A 7 13.182 -18.689 0.478 1.00 13.32 C ATOM 80 CZ PHE A 7 12.902 -20.027 0.280 1.00 45.11 C ATOM 0 H PHE A 7 9.933 -15.929 4.493 1.00 73.44 H new ATOM 0 HA PHE A 7 9.365 -17.921 2.443 1.00 74.33 H new ATOM 0 HB2 PHE A 7 11.657 -16.970 3.696 1.00 14.21 H new ATOM 0 HB3 PHE A 7 11.389 -18.497 4.514 1.00 14.21 H new ATOM 0 HD1 PHE A 7 10.855 -20.541 2.904 1.00 22.32 H new ATOM 0 HD2 PHE A 7 12.847 -16.973 1.702 1.00 42.02 H new ATOM 0 HE1 PHE A 7 11.842 -21.737 0.999 1.00 23.54 H new ATOM 0 HE2 PHE A 7 13.836 -18.167 -0.205 1.00 13.32 H new ATOM 0 HZ PHE A 7 13.338 -20.553 -0.557 1.00 45.11 H new ATOM 90 N TRP A 8 8.681 -19.931 3.836 1.00 43.01 N ATOM 91 CA TRP A 8 7.989 -20.973 4.585 1.00 73.41 C ATOM 92 C TRP A 8 6.680 -20.449 5.164 1.00 14.15 C ATOM 93 O TRP A 8 6.240 -20.888 6.227 1.00 25.32 O ATOM 94 CB TRP A 8 8.882 -21.502 5.708 1.00 63.40 C ATOM 95 CG TRP A 8 10.296 -21.751 5.275 1.00 14.24 C ATOM 96 CD1 TRP A 8 11.416 -21.120 5.735 1.00 24.34 C ATOM 97 CD2 TRP A 8 10.738 -22.696 4.295 1.00 3.12 C ATOM 98 NE1 TRP A 8 12.529 -21.617 5.100 1.00 2.42 N ATOM 99 CE2 TRP A 8 12.140 -22.585 4.213 1.00 42.23 C ATOM 100 CE3 TRP A 8 10.087 -23.626 3.481 1.00 64.51 C ATOM 101 CZ2 TRP A 8 12.899 -23.369 3.348 1.00 50.43 C ATOM 102 CZ3 TRP A 8 10.842 -24.403 2.623 1.00 70.43 C ATOM 103 CH2 TRP A 8 12.236 -24.271 2.562 1.00 73.42 C ATOM 0 H TRP A 8 8.945 -20.198 2.887 1.00 43.01 H new ATOM 0 HA TRP A 8 7.760 -21.788 3.898 1.00 73.41 H new ATOM 0 HB2 TRP A 8 8.882 -20.786 6.530 1.00 63.40 H new ATOM 0 HB3 TRP A 8 8.459 -22.430 6.093 1.00 63.40 H new ATOM 0 HD1 TRP A 8 11.426 -20.345 6.487 1.00 24.34 H new ATOM 0 HE1 TRP A 8 13.489 -21.314 5.263 1.00 2.42 H new ATOM 0 HE3 TRP A 8 9.013 -23.736 3.521 1.00 64.51 H new ATOM 0 HZ2 TRP A 8 13.973 -23.268 3.299 1.00 50.43 H new ATOM 0 HZ3 TRP A 8 10.349 -25.125 1.988 1.00 70.43 H new ATOM 0 HH2 TRP A 8 12.798 -24.894 1.881 1.00 73.42 H new ATOM 114 N SER A 9 6.060 -19.507 4.460 1.00 64.44 N ATOM 115 CA SER A 9 4.803 -18.921 4.907 1.00 54.32 C ATOM 116 C SER A 9 3.619 -19.559 4.186 1.00 11.13 C ATOM 117 O SER A 9 3.546 -19.546 2.958 1.00 72.30 O ATOM 118 CB SER A 9 4.806 -17.410 4.666 1.00 2.23 C ATOM 119 OG SER A 9 3.996 -16.740 5.617 1.00 61.22 O ATOM 0 H SER A 9 6.409 -19.134 3.577 1.00 64.44 H new ATOM 0 HA SER A 9 4.702 -19.112 5.975 1.00 54.32 H new ATOM 0 HB2 SER A 9 5.827 -17.032 4.722 1.00 2.23 H new ATOM 0 HB3 SER A 9 4.442 -17.198 3.660 1.00 2.23 H new ATOM 0 HG SER A 9 4.140 -15.773 5.546 1.00 61.22 H new ATOM 125 N ALA A 10 2.694 -20.117 4.961 1.00 51.34 N ATOM 126 CA ALA A 10 1.512 -20.758 4.398 1.00 63.52 C ATOM 127 C ALA A 10 0.808 -19.839 3.406 1.00 12.33 C ATOM 128 O ALA A 10 0.661 -18.641 3.651 1.00 43.21 O ATOM 129 CB ALA A 10 0.557 -21.172 5.508 1.00 42.13 C ATOM 0 H ALA A 10 2.741 -20.138 5.980 1.00 51.34 H new ATOM 0 HA ALA A 10 1.834 -21.649 3.860 1.00 63.52 H new ATOM 0 HB1 ALA A 10 -0.321 -21.649 5.073 1.00 42.13 H new ATOM 0 HB2 ALA A 10 1.058 -21.873 6.176 1.00 42.13 H new ATOM 0 HB3 ALA A 10 0.250 -20.291 6.071 1.00 42.13 H new ATOM 135 N CYS A 11 0.374 -20.406 2.286 1.00 53.02 N ATOM 136 CA CYS A 11 -0.315 -19.637 1.256 1.00 63.31 C ATOM 137 C CYS A 11 -1.263 -20.526 0.456 1.00 21.22 C ATOM 138 O CYS A 11 -1.434 -21.705 0.765 1.00 0.53 O ATOM 139 CB CYS A 11 0.699 -18.980 0.317 1.00 22.14 C ATOM 140 SG CYS A 11 1.938 -20.130 -0.362 1.00 22.25 S ATOM 0 H CYS A 11 0.487 -21.396 2.068 1.00 53.02 H new ATOM 0 HA CYS A 11 -0.901 -18.861 1.748 1.00 63.31 H new ATOM 0 HB2 CYS A 11 0.163 -18.511 -0.508 1.00 22.14 H new ATOM 0 HB3 CYS A 11 1.214 -18.184 0.855 1.00 22.14 H new ATOM 145 N ASN A 12 -1.876 -19.952 -0.573 1.00 52.25 N ATOM 146 CA ASN A 12 -2.807 -20.691 -1.418 1.00 34.42 C ATOM 147 C ASN A 12 -2.204 -20.951 -2.795 1.00 34.10 C ATOM 148 O ASN A 12 -1.531 -20.100 -3.376 1.00 53.51 O ATOM 149 CB ASN A 12 -4.121 -19.920 -1.561 1.00 71.32 C ATOM 150 CG ASN A 12 -5.335 -20.825 -1.474 1.00 51.00 C ATOM 151 OD1 ASN A 12 -5.569 -21.472 -0.453 1.00 63.22 O ATOM 152 ND2 ASN A 12 -6.115 -20.874 -2.548 1.00 44.10 N ATOM 0 H ASN A 12 -1.745 -18.977 -0.842 1.00 52.25 H new ATOM 0 HA ASN A 12 -3.007 -21.651 -0.942 1.00 34.42 H new ATOM 0 HB2 ASN A 12 -4.180 -19.161 -0.781 1.00 71.32 H new ATOM 0 HB3 ASN A 12 -4.130 -19.396 -2.517 1.00 71.32 H new ATOM 0 HD21 ASN A 12 -6.946 -21.465 -2.548 1.00 44.10 H new ATOM 0 HD22 ASN A 12 -5.883 -20.321 -3.373 1.00 44.10 H new ATOM 159 N PRO A 13 -2.451 -22.156 -3.331 1.00 42.42 N ATOM 160 CA PRO A 13 -1.942 -22.556 -4.647 1.00 14.53 C ATOM 161 C PRO A 13 -2.622 -21.801 -5.785 1.00 22.35 C ATOM 162 O PRO A 13 -2.110 -21.751 -6.903 1.00 42.01 O ATOM 163 CB PRO A 13 -2.278 -24.047 -4.718 1.00 72.23 C ATOM 164 CG PRO A 13 -3.440 -24.218 -3.802 1.00 34.30 C ATOM 165 CD PRO A 13 -3.245 -23.220 -2.695 1.00 12.32 C ATOM 0 HA PRO A 13 -0.880 -22.339 -4.757 1.00 14.53 H new ATOM 0 HB2 PRO A 13 -2.528 -24.348 -5.735 1.00 72.23 H new ATOM 0 HB3 PRO A 13 -1.433 -24.659 -4.403 1.00 72.23 H new ATOM 0 HG2 PRO A 13 -4.379 -24.041 -4.326 1.00 34.30 H new ATOM 0 HG3 PRO A 13 -3.481 -25.234 -3.409 1.00 34.30 H new ATOM 0 HD2 PRO A 13 -4.197 -22.842 -2.322 1.00 12.32 H new ATOM 0 HD3 PRO A 13 -2.721 -23.659 -1.846 1.00 12.32 H new ATOM 173 N LYS A 14 -3.778 -21.215 -5.492 1.00 60.23 N ATOM 174 CA LYS A 14 -4.528 -20.461 -6.490 1.00 62.40 C ATOM 175 C LYS A 14 -4.232 -18.969 -6.380 1.00 32.11 C ATOM 176 O LYS A 14 -4.476 -18.208 -7.315 1.00 64.12 O ATOM 177 CB LYS A 14 -6.029 -20.708 -6.324 1.00 20.44 C ATOM 178 CG LYS A 14 -6.388 -22.173 -6.144 1.00 31.15 C ATOM 179 CD LYS A 14 -7.893 -22.385 -6.164 1.00 4.14 C ATOM 180 CE LYS A 14 -8.281 -23.690 -5.486 1.00 1.04 C ATOM 181 NZ LYS A 14 -9.752 -23.917 -5.521 1.00 72.11 N ATOM 0 H LYS A 14 -4.216 -21.248 -4.571 1.00 60.23 H new ATOM 0 HA LYS A 14 -4.217 -20.803 -7.477 1.00 62.40 H new ATOM 0 HB2 LYS A 14 -6.388 -20.146 -5.462 1.00 20.44 H new ATOM 0 HB3 LYS A 14 -6.552 -20.319 -7.198 1.00 20.44 H new ATOM 0 HG2 LYS A 14 -5.926 -22.762 -6.937 1.00 31.15 H new ATOM 0 HG3 LYS A 14 -5.981 -22.535 -5.200 1.00 31.15 H new ATOM 0 HD2 LYS A 14 -8.385 -21.552 -5.662 1.00 4.14 H new ATOM 0 HD3 LYS A 14 -8.247 -22.390 -7.195 1.00 4.14 H new ATOM 0 HE2 LYS A 14 -7.774 -24.520 -5.978 1.00 1.04 H new ATOM 0 HE3 LYS A 14 -7.940 -23.677 -4.451 1.00 1.04 H new ATOM 0 HZ1 LYS A 14 -9.976 -24.816 -5.049 1.00 72.11 H new ATOM 0 HZ2 LYS A 14 -10.235 -23.138 -5.029 1.00 72.11 H new ATOM 0 HZ3 LYS A 14 -10.074 -23.955 -6.509 1.00 72.11 H new ATOM 195 N ASN A 15 -3.705 -18.558 -5.231 1.00 65.23 N ATOM 196 CA ASN A 15 -3.375 -17.157 -5.000 1.00 3.52 C ATOM 197 C ASN A 15 -2.059 -17.026 -4.238 1.00 14.20 C ATOM 198 O ASN A 15 -2.047 -16.941 -3.010 1.00 32.52 O ATOM 199 CB ASN A 15 -4.498 -16.468 -4.222 1.00 32.42 C ATOM 200 CG ASN A 15 -4.409 -14.956 -4.294 1.00 74.22 C ATOM 201 OD1 ASN A 15 -4.146 -14.290 -3.293 1.00 34.12 O ATOM 202 ND2 ASN A 15 -4.629 -14.407 -5.483 1.00 55.00 N ATOM 0 H ASN A 15 -3.498 -19.175 -4.446 1.00 65.23 H new ATOM 0 HA ASN A 15 -3.263 -16.672 -5.970 1.00 3.52 H new ATOM 0 HB2 ASN A 15 -5.461 -16.792 -4.617 1.00 32.42 H new ATOM 0 HB3 ASN A 15 -4.459 -16.782 -3.179 1.00 32.42 H new ATOM 0 HD21 ASN A 15 -4.583 -13.394 -5.593 1.00 55.00 H new ATOM 0 HD22 ASN A 15 -4.844 -14.998 -6.286 1.00 55.00 H new ATOM 209 N ASP A 16 -0.954 -17.009 -4.975 1.00 74.31 N ATOM 210 CA ASP A 16 0.367 -16.887 -4.370 1.00 32.12 C ATOM 211 C ASP A 16 0.653 -15.441 -3.977 1.00 70.03 C ATOM 212 O ASP A 16 0.824 -14.575 -4.836 1.00 22.32 O ATOM 213 CB ASP A 16 1.442 -17.389 -5.335 1.00 52.11 C ATOM 214 CG ASP A 16 2.838 -16.974 -4.914 1.00 13.05 C ATOM 215 OD1 ASP A 16 3.187 -15.790 -5.101 1.00 42.43 O ATOM 216 OD2 ASP A 16 3.580 -17.833 -4.395 1.00 24.30 O ATOM 0 H ASP A 16 -0.947 -17.078 -5.993 1.00 74.31 H new ATOM 0 HA ASP A 16 0.385 -17.500 -3.469 1.00 32.12 H new ATOM 0 HB2 ASP A 16 1.392 -18.476 -5.396 1.00 52.11 H new ATOM 0 HB3 ASP A 16 1.238 -17.004 -6.334 1.00 52.11 H new ATOM 221 N LYS A 17 0.702 -15.186 -2.674 1.00 45.23 N ATOM 222 CA LYS A 17 0.968 -13.845 -2.166 1.00 71.12 C ATOM 223 C LYS A 17 2.331 -13.782 -1.484 1.00 51.43 C ATOM 224 O LYS A 17 2.545 -12.979 -0.576 1.00 1.52 O ATOM 225 CB LYS A 17 -0.126 -13.424 -1.183 1.00 34.23 C ATOM 226 CG LYS A 17 -1.367 -12.864 -1.856 1.00 72.35 C ATOM 227 CD LYS A 17 -1.133 -11.455 -2.374 1.00 21.00 C ATOM 228 CE LYS A 17 -2.008 -11.151 -3.580 1.00 75.41 C ATOM 229 NZ LYS A 17 -1.880 -9.733 -4.016 1.00 62.30 N ATOM 0 H LYS A 17 0.561 -15.891 -1.950 1.00 45.23 H new ATOM 0 HA LYS A 17 0.973 -13.157 -3.012 1.00 71.12 H new ATOM 0 HB2 LYS A 17 -0.409 -14.285 -0.577 1.00 34.23 H new ATOM 0 HB3 LYS A 17 0.278 -12.674 -0.503 1.00 34.23 H new ATOM 0 HG2 LYS A 17 -1.658 -13.513 -2.682 1.00 72.35 H new ATOM 0 HG3 LYS A 17 -2.195 -12.859 -1.148 1.00 72.35 H new ATOM 0 HD2 LYS A 17 -1.341 -10.736 -1.582 1.00 21.00 H new ATOM 0 HD3 LYS A 17 -0.084 -11.336 -2.645 1.00 21.00 H new ATOM 0 HE2 LYS A 17 -1.733 -11.810 -4.403 1.00 75.41 H new ATOM 0 HE3 LYS A 17 -3.049 -11.363 -3.336 1.00 75.41 H new ATOM 0 HZ1 LYS A 17 -2.492 -9.567 -4.840 1.00 62.30 H new ATOM 0 HZ2 LYS A 17 -2.167 -9.104 -3.239 1.00 62.30 H new ATOM 0 HZ3 LYS A 17 -0.892 -9.537 -4.274 1.00 62.30 H new ATOM 243 N CYS A 18 3.250 -14.632 -1.929 1.00 0.01 N ATOM 244 CA CYS A 18 4.593 -14.672 -1.363 1.00 31.32 C ATOM 245 C CYS A 18 5.437 -13.512 -1.882 1.00 62.01 C ATOM 246 O CYS A 18 5.055 -12.829 -2.833 1.00 5.43 O ATOM 247 CB CYS A 18 5.271 -16.002 -1.699 1.00 42.33 C ATOM 248 SG CYS A 18 4.231 -17.466 -1.392 1.00 45.43 S ATOM 0 H CYS A 18 3.089 -15.303 -2.680 1.00 0.01 H new ATOM 0 HA CYS A 18 4.507 -14.579 -0.280 1.00 31.32 H new ATOM 0 HB2 CYS A 18 5.565 -15.992 -2.748 1.00 42.33 H new ATOM 0 HB3 CYS A 18 6.185 -16.090 -1.112 1.00 42.33 H new ATOM 253 N CYS A 19 6.587 -13.296 -1.252 1.00 13.42 N ATOM 254 CA CYS A 19 7.486 -12.219 -1.648 1.00 41.05 C ATOM 255 C CYS A 19 8.845 -12.772 -2.069 1.00 33.20 C ATOM 256 O CYS A 19 9.038 -13.986 -2.137 1.00 2.41 O ATOM 257 CB CYS A 19 7.662 -11.224 -0.500 1.00 12.31 C ATOM 258 SG CYS A 19 7.441 -9.482 -0.985 1.00 54.21 S ATOM 0 H CYS A 19 6.918 -13.853 -0.464 1.00 13.42 H new ATOM 0 HA CYS A 19 7.042 -11.705 -2.500 1.00 41.05 H new ATOM 0 HB2 CYS A 19 6.948 -11.464 0.287 1.00 12.31 H new ATOM 0 HB3 CYS A 19 8.658 -11.348 -0.075 1.00 12.31 H new ATOM 263 N ALA A 20 9.782 -11.873 -2.350 1.00 22.11 N ATOM 264 CA ALA A 20 11.123 -12.271 -2.761 1.00 51.53 C ATOM 265 C ALA A 20 11.072 -13.239 -3.938 1.00 54.32 C ATOM 266 O ALA A 20 11.960 -14.072 -4.107 1.00 65.25 O ATOM 267 CB ALA A 20 11.870 -12.896 -1.593 1.00 32.33 C ATOM 0 H ALA A 20 9.638 -10.864 -2.301 1.00 22.11 H new ATOM 0 HA ALA A 20 11.657 -11.377 -3.083 1.00 51.53 H new ATOM 0 HB1 ALA A 20 12.870 -13.188 -1.915 1.00 32.33 H new ATOM 0 HB2 ALA A 20 11.947 -12.172 -0.781 1.00 32.33 H new ATOM 0 HB3 ALA A 20 11.329 -13.776 -1.244 1.00 32.33 H new ATOM 273 N ASN A 21 10.025 -13.123 -4.749 1.00 14.23 N ATOM 274 CA ASN A 21 9.857 -13.989 -5.910 1.00 21.53 C ATOM 275 C ASN A 21 9.725 -15.449 -5.485 1.00 4.23 C ATOM 276 O ASN A 21 10.122 -16.358 -6.215 1.00 4.11 O ATOM 277 CB ASN A 21 11.041 -13.830 -6.866 1.00 54.02 C ATOM 278 CG ASN A 21 11.552 -12.403 -6.921 1.00 33.33 C ATOM 279 OD1 ASN A 21 10.775 -11.459 -7.060 1.00 14.41 O ATOM 280 ND2 ASN A 21 12.865 -12.241 -6.811 1.00 42.13 N ATOM 0 H ASN A 21 9.280 -12.437 -4.623 1.00 14.23 H new ATOM 0 HA ASN A 21 8.942 -13.694 -6.423 1.00 21.53 H new ATOM 0 HB2 ASN A 21 11.849 -14.491 -6.552 1.00 54.02 H new ATOM 0 HB3 ASN A 21 10.742 -14.145 -7.866 1.00 54.02 H new ATOM 0 HD21 ASN A 21 13.268 -11.304 -6.840 1.00 42.13 H new ATOM 0 HD22 ASN A 21 13.471 -13.053 -6.697 1.00 42.13 H new ATOM 287 N LEU A 22 9.165 -15.666 -4.300 1.00 2.21 N ATOM 288 CA LEU A 22 8.980 -17.015 -3.777 1.00 12.02 C ATOM 289 C LEU A 22 7.927 -17.771 -4.581 1.00 12.22 C ATOM 290 O LEU A 22 7.360 -17.240 -5.536 1.00 43.41 O ATOM 291 CB LEU A 22 8.571 -16.960 -2.304 1.00 21.33 C ATOM 292 CG LEU A 22 9.696 -16.687 -1.305 1.00 20.13 C ATOM 293 CD1 LEU A 22 9.152 -15.997 -0.064 1.00 11.42 C ATOM 294 CD2 LEU A 22 10.403 -17.982 -0.930 1.00 52.33 C ATOM 0 H LEU A 22 8.831 -14.925 -3.683 1.00 2.21 H new ATOM 0 HA LEU A 22 9.928 -17.546 -3.865 1.00 12.02 H new ATOM 0 HB2 LEU A 22 7.812 -16.186 -2.187 1.00 21.33 H new ATOM 0 HB3 LEU A 22 8.102 -17.908 -2.042 1.00 21.33 H new ATOM 0 HG LEU A 22 10.421 -16.024 -1.777 1.00 20.13 H new ATOM 0 HD11 LEU A 22 9.967 -15.811 0.636 1.00 11.42 H new ATOM 0 HD12 LEU A 22 8.692 -15.050 -0.346 1.00 11.42 H new ATOM 0 HD13 LEU A 22 8.406 -16.635 0.410 1.00 11.42 H new ATOM 0 HD21 LEU A 22 11.200 -17.768 -0.218 1.00 52.33 H new ATOM 0 HD22 LEU A 22 9.688 -18.669 -0.478 1.00 52.33 H new ATOM 0 HD23 LEU A 22 10.828 -18.437 -1.825 1.00 52.33 H new ATOM 306 N VAL A 23 7.668 -19.013 -4.186 1.00 73.53 N ATOM 307 CA VAL A 23 6.680 -19.842 -4.868 1.00 1.32 C ATOM 308 C VAL A 23 5.773 -20.550 -3.868 1.00 70.11 C ATOM 309 O VAL A 23 6.217 -20.968 -2.798 1.00 54.01 O ATOM 310 CB VAL A 23 7.355 -20.894 -5.767 1.00 70.24 C ATOM 311 CG1 VAL A 23 8.299 -21.766 -4.954 1.00 5.33 C ATOM 312 CG2 VAL A 23 6.307 -21.743 -6.472 1.00 43.31 C ATOM 0 H VAL A 23 8.128 -19.468 -3.397 1.00 73.53 H new ATOM 0 HA VAL A 23 6.081 -19.175 -5.489 1.00 1.32 H new ATOM 0 HB VAL A 23 7.941 -20.375 -6.526 1.00 70.24 H new ATOM 0 HG11 VAL A 23 8.766 -22.503 -5.607 1.00 5.33 H new ATOM 0 HG12 VAL A 23 9.070 -21.143 -4.500 1.00 5.33 H new ATOM 0 HG13 VAL A 23 7.739 -22.278 -4.172 1.00 5.33 H new ATOM 0 HG21 VAL A 23 6.801 -22.481 -7.103 1.00 43.31 H new ATOM 0 HG22 VAL A 23 5.693 -22.253 -5.730 1.00 43.31 H new ATOM 0 HG23 VAL A 23 5.675 -21.103 -7.088 1.00 43.31 H new ATOM 322 N CYS A 24 4.500 -20.683 -4.224 1.00 15.33 N ATOM 323 CA CYS A 24 3.528 -21.341 -3.359 1.00 10.24 C ATOM 324 C CYS A 24 3.343 -22.801 -3.760 1.00 63.34 C ATOM 325 O CYS A 24 2.579 -23.113 -4.674 1.00 45.31 O ATOM 326 CB CYS A 24 2.185 -20.611 -3.417 1.00 52.40 C ATOM 327 SG CYS A 24 1.101 -20.932 -1.988 1.00 42.33 S ATOM 0 H CYS A 24 4.117 -20.344 -5.106 1.00 15.33 H new ATOM 0 HA CYS A 24 3.908 -21.308 -2.338 1.00 10.24 H new ATOM 0 HB2 CYS A 24 2.369 -19.539 -3.486 1.00 52.40 H new ATOM 0 HB3 CYS A 24 1.663 -20.904 -4.328 1.00 52.40 H new ATOM 332 N SER A 25 4.048 -23.693 -3.071 1.00 10.32 N ATOM 333 CA SER A 25 3.965 -25.120 -3.357 1.00 71.04 C ATOM 334 C SER A 25 2.540 -25.631 -3.166 1.00 10.50 C ATOM 335 O SER A 25 1.973 -25.529 -2.078 1.00 24.01 O ATOM 336 CB SER A 25 4.924 -25.900 -2.455 1.00 54.42 C ATOM 337 OG SER A 25 4.637 -27.287 -2.485 1.00 62.11 O ATOM 0 H SER A 25 4.683 -23.452 -2.310 1.00 10.32 H new ATOM 0 HA SER A 25 4.251 -25.273 -4.398 1.00 71.04 H new ATOM 0 HB2 SER A 25 5.951 -25.731 -2.778 1.00 54.42 H new ATOM 0 HB3 SER A 25 4.847 -25.531 -1.432 1.00 54.42 H new ATOM 0 HG SER A 25 5.274 -27.765 -1.915 1.00 62.11 H new ATOM 343 N SER A 26 1.967 -26.180 -4.232 1.00 54.30 N ATOM 344 CA SER A 26 0.606 -26.703 -4.184 1.00 25.11 C ATOM 345 C SER A 26 0.534 -27.947 -3.304 1.00 31.14 C ATOM 346 O SER A 26 -0.551 -28.420 -2.965 1.00 31.42 O ATOM 347 CB SER A 26 0.114 -27.033 -5.594 1.00 62.24 C ATOM 348 OG SER A 26 -0.890 -28.032 -5.563 1.00 72.32 O ATOM 0 H SER A 26 2.423 -26.274 -5.139 1.00 54.30 H new ATOM 0 HA SER A 26 -0.037 -25.936 -3.753 1.00 25.11 H new ATOM 0 HB2 SER A 26 -0.279 -26.132 -6.065 1.00 62.24 H new ATOM 0 HB3 SER A 26 0.951 -27.373 -6.204 1.00 62.24 H new ATOM 0 HG SER A 26 -1.251 -28.105 -4.655 1.00 72.32 H new ATOM 354 N LYS A 27 1.698 -28.473 -2.936 1.00 54.22 N ATOM 355 CA LYS A 27 1.769 -29.661 -2.094 1.00 61.13 C ATOM 356 C LYS A 27 1.879 -29.279 -0.622 1.00 15.23 C ATOM 357 O LYS A 27 0.976 -29.554 0.170 1.00 2.50 O ATOM 358 CB LYS A 27 2.965 -30.526 -2.498 1.00 5.11 C ATOM 359 CG LYS A 27 2.607 -31.655 -3.449 1.00 12.33 C ATOM 360 CD LYS A 27 2.270 -32.931 -2.697 1.00 21.53 C ATOM 361 CE LYS A 27 0.849 -32.901 -2.155 1.00 70.24 C ATOM 362 NZ LYS A 27 0.798 -32.387 -0.759 1.00 23.44 N ATOM 0 H LYS A 27 2.605 -28.095 -3.208 1.00 54.22 H new ATOM 0 HA LYS A 27 0.851 -30.231 -2.235 1.00 61.13 H new ATOM 0 HB2 LYS A 27 3.718 -29.893 -2.967 1.00 5.11 H new ATOM 0 HB3 LYS A 27 3.417 -30.948 -1.600 1.00 5.11 H new ATOM 0 HG2 LYS A 27 1.757 -31.359 -4.064 1.00 12.33 H new ATOM 0 HG3 LYS A 27 3.441 -31.840 -4.126 1.00 12.33 H new ATOM 0 HD2 LYS A 27 2.389 -33.788 -3.360 1.00 21.53 H new ATOM 0 HD3 LYS A 27 2.972 -33.065 -1.874 1.00 21.53 H new ATOM 0 HE2 LYS A 27 0.229 -32.274 -2.796 1.00 70.24 H new ATOM 0 HE3 LYS A 27 0.427 -33.905 -2.188 1.00 70.24 H new ATOM 0 HZ1 LYS A 27 0.557 -33.164 -0.111 1.00 23.44 H new ATOM 0 HZ2 LYS A 27 1.726 -31.995 -0.499 1.00 23.44 H new ATOM 0 HZ3 LYS A 27 0.076 -31.642 -0.690 1.00 23.44 H new ATOM 376 N HIS A 28 2.988 -28.642 -0.261 1.00 24.40 N ATOM 377 CA HIS A 28 3.214 -28.220 1.117 1.00 62.32 C ATOM 378 C HIS A 28 2.337 -27.023 1.469 1.00 35.11 C ATOM 379 O HIS A 28 2.123 -26.721 2.643 1.00 15.52 O ATOM 380 CB HIS A 28 4.687 -27.868 1.330 1.00 72.22 C ATOM 381 CG HIS A 28 5.453 -28.920 2.072 1.00 13.41 C ATOM 382 ND1 HIS A 28 6.763 -29.239 1.786 1.00 62.24 N ATOM 383 CD2 HIS A 28 5.086 -29.725 3.096 1.00 11.24 C ATOM 384 CE1 HIS A 28 7.169 -30.197 2.600 1.00 13.34 C ATOM 385 NE2 HIS A 28 6.170 -30.509 3.406 1.00 32.11 N ATOM 0 H HIS A 28 3.744 -28.407 -0.903 1.00 24.40 H new ATOM 0 HA HIS A 28 2.948 -29.049 1.773 1.00 62.32 H new ATOM 0 HB2 HIS A 28 5.157 -27.704 0.360 1.00 72.22 H new ATOM 0 HB3 HIS A 28 4.752 -26.928 1.878 1.00 72.22 H new ATOM 0 HD2 HIS A 28 4.120 -29.747 3.579 1.00 11.24 H new ATOM 0 HE1 HIS A 28 8.150 -30.648 2.606 1.00 13.34 H new ATOM 0 HE2 HIS A 28 6.199 -31.217 4.139 1.00 32.11 H new ATOM 393 N LYS A 29 1.831 -26.344 0.445 1.00 62.43 N ATOM 394 CA LYS A 29 0.976 -25.180 0.645 1.00 63.33 C ATOM 395 C LYS A 29 1.695 -24.111 1.462 1.00 71.42 C ATOM 396 O LYS A 29 1.238 -23.728 2.539 1.00 73.53 O ATOM 397 CB LYS A 29 -0.320 -25.589 1.348 1.00 53.24 C ATOM 398 CG LYS A 29 -0.985 -26.809 0.736 1.00 74.54 C ATOM 399 CD LYS A 29 -2.399 -26.997 1.261 1.00 3.14 C ATOM 400 CE LYS A 29 -3.105 -28.149 0.563 1.00 0.21 C ATOM 401 NZ LYS A 29 -3.645 -27.745 -0.765 1.00 24.21 N ATOM 0 H LYS A 29 1.999 -26.580 -0.533 1.00 62.43 H new ATOM 0 HA LYS A 29 0.736 -24.764 -0.333 1.00 63.33 H new ATOM 0 HB2 LYS A 29 -0.106 -25.790 2.398 1.00 53.24 H new ATOM 0 HB3 LYS A 29 -1.018 -24.753 1.320 1.00 53.24 H new ATOM 0 HG2 LYS A 29 -1.010 -26.705 -0.349 1.00 74.54 H new ATOM 0 HG3 LYS A 29 -0.393 -27.697 0.958 1.00 74.54 H new ATOM 0 HD2 LYS A 29 -2.368 -27.185 2.334 1.00 3.14 H new ATOM 0 HD3 LYS A 29 -2.967 -26.079 1.115 1.00 3.14 H new ATOM 0 HE2 LYS A 29 -2.409 -28.978 0.435 1.00 0.21 H new ATOM 0 HE3 LYS A 29 -3.919 -28.511 1.191 1.00 0.21 H new ATOM 0 HZ1 LYS A 29 -4.119 -28.557 -1.209 1.00 24.21 H new ATOM 0 HZ2 LYS A 29 -4.329 -26.971 -0.641 1.00 24.21 H new ATOM 0 HZ3 LYS A 29 -2.865 -27.424 -1.374 1.00 24.21 H new ATOM 415 N TRP A 30 2.820 -23.633 0.942 1.00 32.45 N ATOM 416 CA TRP A 30 3.600 -22.607 1.624 1.00 24.01 C ATOM 417 C TRP A 30 4.531 -21.894 0.649 1.00 1.05 C ATOM 418 O TRP A 30 4.705 -22.329 -0.489 1.00 51.24 O ATOM 419 CB TRP A 30 4.412 -23.227 2.763 1.00 40.21 C ATOM 420 CG TRP A 30 5.437 -24.215 2.293 1.00 54.41 C ATOM 421 CD1 TRP A 30 5.600 -24.683 1.021 1.00 71.44 C ATOM 422 CD2 TRP A 30 6.438 -24.856 3.090 1.00 12.25 C ATOM 423 NE1 TRP A 30 6.642 -25.577 0.979 1.00 25.53 N ATOM 424 CE2 TRP A 30 7.174 -25.700 2.236 1.00 54.01 C ATOM 425 CE3 TRP A 30 6.786 -24.798 4.443 1.00 51.54 C ATOM 426 CZ2 TRP A 30 8.234 -26.479 2.692 1.00 50.23 C ATOM 427 CZ3 TRP A 30 7.838 -25.571 4.893 1.00 23.34 C ATOM 428 CH2 TRP A 30 8.553 -26.402 4.020 1.00 32.22 C ATOM 0 H TRP A 30 3.212 -23.939 0.051 1.00 32.45 H new ATOM 0 HA TRP A 30 2.907 -21.874 2.038 1.00 24.01 H new ATOM 0 HB2 TRP A 30 4.911 -22.433 3.318 1.00 40.21 H new ATOM 0 HB3 TRP A 30 3.732 -23.722 3.457 1.00 40.21 H new ATOM 0 HD1 TRP A 30 4.998 -24.393 0.172 1.00 71.44 H new ATOM 0 HE1 TRP A 30 6.967 -26.070 0.147 1.00 25.53 H new ATOM 0 HE3 TRP A 30 6.242 -24.160 5.124 1.00 51.54 H new ATOM 0 HZ2 TRP A 30 8.785 -27.121 2.021 1.00 50.23 H new ATOM 0 HZ3 TRP A 30 8.115 -25.535 5.936 1.00 23.34 H new ATOM 0 HH2 TRP A 30 9.372 -26.993 4.403 1.00 32.22 H new ATOM 439 N CYS A 31 5.128 -20.797 1.103 1.00 0.11 N ATOM 440 CA CYS A 31 6.041 -20.023 0.271 1.00 4.11 C ATOM 441 C CYS A 31 7.453 -20.600 0.331 1.00 11.30 C ATOM 442 O CYS A 31 8.265 -20.198 1.164 1.00 4.41 O ATOM 443 CB CYS A 31 6.057 -18.560 0.719 1.00 71.01 C ATOM 444 SG CYS A 31 4.437 -17.733 0.613 1.00 44.31 S ATOM 0 H CYS A 31 4.996 -20.424 2.043 1.00 0.11 H new ATOM 0 HA CYS A 31 5.688 -20.077 -0.759 1.00 4.11 H new ATOM 0 HB2 CYS A 31 6.412 -18.510 1.748 1.00 71.01 H new ATOM 0 HB3 CYS A 31 6.774 -18.012 0.108 1.00 71.01 H new ATOM 449 N LYS A 32 7.738 -21.545 -0.558 1.00 40.34 N ATOM 450 CA LYS A 32 9.051 -22.177 -0.610 1.00 11.15 C ATOM 451 C LYS A 32 9.877 -21.622 -1.765 1.00 64.12 C ATOM 452 O LYS A 32 9.424 -20.747 -2.501 1.00 50.13 O ATOM 453 CB LYS A 32 8.904 -23.693 -0.755 1.00 62.34 C ATOM 454 CG LYS A 32 8.166 -24.115 -2.014 1.00 51.42 C ATOM 455 CD LYS A 32 9.119 -24.668 -3.061 1.00 34.15 C ATOM 456 CE LYS A 32 9.747 -25.977 -2.606 1.00 13.43 C ATOM 457 NZ LYS A 32 10.402 -26.698 -3.732 1.00 33.33 N ATOM 0 H LYS A 32 7.076 -21.891 -1.253 1.00 40.34 H new ATOM 0 HA LYS A 32 9.570 -21.956 0.323 1.00 11.15 H new ATOM 0 HB2 LYS A 32 9.895 -24.147 -0.755 1.00 62.34 H new ATOM 0 HB3 LYS A 32 8.375 -24.083 0.114 1.00 62.34 H new ATOM 0 HG2 LYS A 32 7.421 -24.870 -1.764 1.00 51.42 H new ATOM 0 HG3 LYS A 32 7.628 -23.261 -2.425 1.00 51.42 H new ATOM 0 HD2 LYS A 32 8.582 -24.826 -3.996 1.00 34.15 H new ATOM 0 HD3 LYS A 32 9.903 -23.938 -3.263 1.00 34.15 H new ATOM 0 HE2 LYS A 32 10.482 -25.776 -1.827 1.00 13.43 H new ATOM 0 HE3 LYS A 32 8.980 -26.613 -2.164 1.00 13.43 H new ATOM 0 HZ1 LYS A 32 10.818 -27.584 -3.382 1.00 33.33 H new ATOM 0 HZ2 LYS A 32 9.696 -26.913 -4.464 1.00 33.33 H new ATOM 0 HZ3 LYS A 32 11.151 -26.101 -4.138 1.00 33.33 H new ATOM 471 N GLY A 33 11.093 -22.139 -1.919 1.00 50.43 N ATOM 472 CA GLY A 33 11.962 -21.683 -2.988 1.00 64.34 C ATOM 473 C GLY A 33 11.815 -22.513 -4.248 1.00 42.15 C ATOM 474 O GLY A 33 11.984 -23.732 -4.222 1.00 33.23 O ATOM 0 H GLY A 33 11.491 -22.865 -1.323 1.00 50.43 H new ATOM 0 HA2 GLY A 33 11.738 -20.641 -3.215 1.00 64.34 H new ATOM 0 HA3 GLY A 33 12.998 -21.720 -2.651 1.00 64.34 H new ATOM 478 N LYS A 34 11.498 -21.852 -5.356 1.00 41.35 N ATOM 479 CA LYS A 34 11.327 -22.535 -6.633 1.00 42.23 C ATOM 480 C LYS A 34 12.678 -22.897 -7.242 1.00 3.13 C ATOM 481 O LYS A 34 13.448 -22.020 -7.636 1.00 3.14 O ATOM 482 CB LYS A 34 10.538 -21.654 -7.605 1.00 21.13 C ATOM 483 CG LYS A 34 10.481 -22.207 -9.018 1.00 61.31 C ATOM 484 CD LYS A 34 9.862 -23.594 -9.049 1.00 73.54 C ATOM 485 CE LYS A 34 8.421 -23.573 -8.562 1.00 51.33 C ATOM 486 NZ LYS A 34 7.723 -24.859 -8.839 1.00 15.44 N ATOM 0 H LYS A 34 11.354 -20.843 -5.395 1.00 41.35 H new ATOM 0 HA LYS A 34 10.771 -23.455 -6.452 1.00 42.23 H new ATOM 0 HB2 LYS A 34 9.522 -21.533 -7.230 1.00 21.13 H new ATOM 0 HB3 LYS A 34 10.988 -20.662 -7.630 1.00 21.13 H new ATOM 0 HG2 LYS A 34 9.901 -21.534 -9.650 1.00 61.31 H new ATOM 0 HG3 LYS A 34 11.487 -22.247 -9.435 1.00 61.31 H new ATOM 0 HD2 LYS A 34 9.898 -23.987 -10.065 1.00 73.54 H new ATOM 0 HD3 LYS A 34 10.448 -24.269 -8.425 1.00 73.54 H new ATOM 0 HE2 LYS A 34 8.403 -23.373 -7.491 1.00 51.33 H new ATOM 0 HE3 LYS A 34 7.885 -22.757 -9.048 1.00 51.33 H new ATOM 0 HZ1 LYS A 34 6.744 -24.804 -8.492 1.00 15.44 H new ATOM 0 HZ2 LYS A 34 7.718 -25.038 -9.864 1.00 15.44 H new ATOM 0 HZ3 LYS A 34 8.219 -25.634 -8.355 1.00 15.44 H new ATOM 500 N LEU A 35 12.960 -24.193 -7.317 1.00 13.01 N ATOM 501 CA LEU A 35 14.218 -24.671 -7.879 1.00 71.33 C ATOM 502 C LEU A 35 14.456 -24.078 -9.264 1.00 74.34 C ATOM 503 O LEU A 35 15.587 -23.760 -9.629 1.00 24.13 O ATOM 504 CB LEU A 35 14.215 -26.199 -7.960 1.00 3.13 C ATOM 505 CG LEU A 35 15.538 -26.891 -7.628 1.00 41.34 C ATOM 506 CD1 LEU A 35 16.611 -26.499 -8.632 1.00 62.45 C ATOM 507 CD2 LEU A 35 15.979 -26.548 -6.213 1.00 22.31 C ATOM 0 H LEU A 35 12.334 -24.932 -6.996 1.00 13.01 H new ATOM 0 HA LEU A 35 15.026 -24.349 -7.222 1.00 71.33 H new ATOM 0 HB2 LEU A 35 13.450 -26.577 -7.282 1.00 3.13 H new ATOM 0 HB3 LEU A 35 13.919 -26.489 -8.968 1.00 3.13 H new ATOM 0 HG LEU A 35 15.388 -27.969 -7.689 1.00 41.34 H new ATOM 0 HD11 LEU A 35 17.545 -27.001 -8.380 1.00 62.45 H new ATOM 0 HD12 LEU A 35 16.298 -26.795 -9.633 1.00 62.45 H new ATOM 0 HD13 LEU A 35 16.759 -25.420 -8.603 1.00 62.45 H new ATOM 0 HD21 LEU A 35 16.922 -27.049 -5.994 1.00 22.31 H new ATOM 0 HD22 LEU A 35 16.112 -25.470 -6.125 1.00 22.31 H new ATOM 0 HD23 LEU A 35 15.219 -26.879 -5.505 1.00 22.31 H new