USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 247 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 Set 1.1: A 28 LYS NZ :NH3+ -170:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 HIS : no HD1:sc= -0.627 K(o=-0.63,f=-1.4) USER MOD Set 2.1: A 26 SER OG : rot -120:sc= 0.0896 USER MOD Set 2.2: A 33 LYS NZ :NH3+ 167:sc= 0.0981 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -115:sc= -0.222 (180deg=-1.13) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.53! C(o=-2.5!,f=-2.5!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.5!) USER MOD Single : A 16 GLN : amide:sc= -0.0669 X(o=-0.067,f=-0.3) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= 0.0442 (180deg=0.0228) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0142 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -114:sc= 0.177 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 2 4.015 -1.093 -1.921 1.00 51.53 N ATOM 9 CA ALA A 2 4.817 -2.207 -2.411 1.00 5.45 C ATOM 10 C ALA A 2 5.886 -1.726 -3.387 1.00 22.45 C ATOM 11 O ALA A 2 5.603 -1.475 -4.558 1.00 44.24 O ATOM 12 CB ALA A 2 3.927 -3.249 -3.071 1.00 11.33 C ATOM 0 HA ALA A 2 5.320 -2.663 -1.558 1.00 5.45 H new ATOM 0 HB1 ALA A 2 4.540 -4.075 -3.432 1.00 11.33 H new ATOM 0 HB2 ALA A 2 3.205 -3.623 -2.345 1.00 11.33 H new ATOM 0 HB3 ALA A 2 3.397 -2.797 -3.909 1.00 11.33 H new ATOM 18 N CYS A 3 7.115 -1.600 -2.896 1.00 72.34 N ATOM 19 CA CYS A 3 8.226 -1.149 -3.725 1.00 5.15 C ATOM 20 C CYS A 3 9.562 -1.563 -3.114 1.00 45.23 C ATOM 21 O CYS A 3 9.605 -2.266 -2.104 1.00 71.31 O ATOM 22 CB CYS A 3 8.180 0.371 -3.894 1.00 35.13 C ATOM 23 SG CYS A 3 8.077 1.291 -2.325 1.00 22.24 S ATOM 0 H CYS A 3 7.366 -1.804 -1.929 1.00 72.34 H new ATOM 0 HA CYS A 3 8.131 -1.620 -4.704 1.00 5.15 H new ATOM 0 HB2 CYS A 3 9.071 0.693 -4.434 1.00 35.13 H new ATOM 0 HB3 CYS A 3 7.321 0.631 -4.512 1.00 35.13 H new ATOM 28 N LEU A 4 10.651 -1.121 -3.734 1.00 64.50 N ATOM 29 CA LEU A 4 11.990 -1.445 -3.252 1.00 71.15 C ATOM 30 C LEU A 4 12.698 -0.198 -2.733 1.00 41.10 C ATOM 31 O LEU A 4 12.971 0.734 -3.489 1.00 33.23 O ATOM 32 CB LEU A 4 12.815 -2.085 -4.371 1.00 34.35 C ATOM 33 CG LEU A 4 12.237 -3.361 -4.985 1.00 13.23 C ATOM 34 CD1 LEU A 4 12.993 -3.734 -6.251 1.00 14.44 C ATOM 35 CD2 LEU A 4 12.279 -4.503 -3.980 1.00 71.01 C ATOM 0 H LEU A 4 10.633 -0.538 -4.571 1.00 64.50 H new ATOM 0 HA LEU A 4 11.892 -2.154 -2.430 1.00 71.15 H new ATOM 0 HB2 LEU A 4 12.945 -1.350 -5.165 1.00 34.35 H new ATOM 0 HB3 LEU A 4 13.807 -2.311 -3.980 1.00 34.35 H new ATOM 0 HG LEU A 4 11.196 -3.175 -5.250 1.00 13.23 H new ATOM 0 HD11 LEU A 4 12.568 -4.644 -6.674 1.00 14.44 H new ATOM 0 HD12 LEU A 4 12.911 -2.924 -6.976 1.00 14.44 H new ATOM 0 HD13 LEU A 4 14.043 -3.901 -6.012 1.00 14.44 H new ATOM 0 HD21 LEU A 4 11.864 -5.403 -4.434 1.00 71.01 H new ATOM 0 HD22 LEU A 4 13.311 -4.689 -3.684 1.00 71.01 H new ATOM 0 HD23 LEU A 4 11.692 -4.236 -3.101 1.00 71.01 H new ATOM 47 N GLY A 5 12.995 -0.189 -1.437 1.00 3.30 N ATOM 48 CA GLY A 5 13.671 0.948 -0.839 1.00 22.20 C ATOM 49 C GLY A 5 15.091 1.110 -1.344 1.00 61.43 C ATOM 50 O GLY A 5 15.542 0.352 -2.204 1.00 0.12 O ATOM 0 H GLY A 5 12.780 -0.948 -0.791 1.00 3.30 H new ATOM 0 HA2 GLY A 5 13.107 1.856 -1.053 1.00 22.20 H new ATOM 0 HA3 GLY A 5 13.685 0.830 0.244 1.00 22.20 H new ATOM 54 N PHE A 6 15.798 2.101 -0.811 1.00 73.24 N ATOM 55 CA PHE A 6 17.174 2.362 -1.216 1.00 24.34 C ATOM 56 C PHE A 6 18.094 1.226 -0.777 1.00 64.15 C ATOM 57 O PHE A 6 18.025 0.759 0.358 1.00 35.25 O ATOM 58 CB PHE A 6 17.661 3.685 -0.621 1.00 53.14 C ATOM 59 CG PHE A 6 19.067 4.037 -1.013 1.00 44.10 C ATOM 60 CD1 PHE A 6 19.333 4.622 -2.241 1.00 21.42 C ATOM 61 CD2 PHE A 6 20.124 3.783 -0.154 1.00 20.25 C ATOM 62 CE1 PHE A 6 20.626 4.947 -2.604 1.00 44.12 C ATOM 63 CE2 PHE A 6 21.419 4.106 -0.511 1.00 42.52 C ATOM 64 CZ PHE A 6 21.671 4.688 -1.738 1.00 51.15 C ATOM 0 H PHE A 6 15.441 2.736 -0.098 1.00 73.24 H new ATOM 0 HA PHE A 6 17.200 2.429 -2.304 1.00 24.34 H new ATOM 0 HB2 PHE A 6 16.993 4.485 -0.939 1.00 53.14 H new ATOM 0 HB3 PHE A 6 17.598 3.630 0.466 1.00 53.14 H new ATOM 0 HD1 PHE A 6 18.520 4.826 -2.922 1.00 21.42 H new ATOM 0 HD2 PHE A 6 19.933 3.327 0.806 1.00 20.25 H new ATOM 0 HE1 PHE A 6 20.820 5.403 -3.564 1.00 44.12 H new ATOM 0 HE2 PHE A 6 22.234 3.904 0.169 1.00 42.52 H new ATOM 0 HZ PHE A 6 22.683 4.940 -2.020 1.00 51.15 H new ATOM 74 N GLY A 7 18.957 0.786 -1.689 1.00 31.32 N ATOM 75 CA GLY A 7 19.878 -0.292 -1.379 1.00 1.13 C ATOM 76 C GLY A 7 19.278 -1.660 -1.636 1.00 51.22 C ATOM 77 O GLY A 7 19.782 -2.670 -1.145 1.00 33.11 O ATOM 0 H GLY A 7 19.034 1.157 -2.636 1.00 31.32 H new ATOM 0 HA2 GLY A 7 20.782 -0.177 -1.978 1.00 1.13 H new ATOM 0 HA3 GLY A 7 20.177 -0.221 -0.333 1.00 1.13 H new ATOM 81 N LYS A 8 18.197 -1.694 -2.408 1.00 34.03 N ATOM 82 CA LYS A 8 17.525 -2.948 -2.730 1.00 45.31 C ATOM 83 C LYS A 8 17.901 -3.421 -4.131 1.00 32.34 C ATOM 84 O LYS A 8 18.172 -2.612 -5.018 1.00 33.31 O ATOM 85 CB LYS A 8 16.008 -2.779 -2.627 1.00 10.31 C ATOM 86 CG LYS A 8 15.533 -2.381 -1.240 1.00 42.52 C ATOM 87 CD LYS A 8 15.787 -3.483 -0.226 1.00 20.11 C ATOM 88 CE LYS A 8 14.934 -4.710 -0.511 1.00 43.10 C ATOM 89 NZ LYS A 8 15.671 -5.722 -1.318 1.00 12.11 N ATOM 0 H LYS A 8 17.767 -0.867 -2.823 1.00 34.03 H new ATOM 0 HA LYS A 8 17.849 -3.701 -2.011 1.00 45.31 H new ATOM 0 HB2 LYS A 8 15.686 -2.023 -3.343 1.00 10.31 H new ATOM 0 HB3 LYS A 8 15.526 -3.714 -2.912 1.00 10.31 H new ATOM 0 HG2 LYS A 8 16.045 -1.471 -0.926 1.00 42.52 H new ATOM 0 HG3 LYS A 8 14.468 -2.152 -1.271 1.00 42.52 H new ATOM 0 HD2 LYS A 8 16.841 -3.759 -0.244 1.00 20.11 H new ATOM 0 HD3 LYS A 8 15.571 -3.113 0.776 1.00 20.11 H new ATOM 0 HE2 LYS A 8 14.616 -5.158 0.430 1.00 43.10 H new ATOM 0 HE3 LYS A 8 14.031 -4.409 -1.042 1.00 43.10 H new ATOM 0 HZ1 LYS A 8 15.214 -5.825 -2.246 1.00 12.11 H new ATOM 0 HZ2 LYS A 8 16.655 -5.412 -1.449 1.00 12.11 H new ATOM 0 HZ3 LYS A 8 15.659 -6.636 -0.823 1.00 12.11 H new ATOM 103 N SER A 9 17.913 -4.737 -4.322 1.00 43.40 N ATOM 104 CA SER A 9 18.258 -5.318 -5.614 1.00 55.34 C ATOM 105 C SER A 9 17.069 -5.262 -6.569 1.00 34.41 C ATOM 106 O SER A 9 16.101 -6.009 -6.419 1.00 24.54 O ATOM 107 CB SER A 9 18.719 -6.766 -5.440 1.00 12.14 C ATOM 108 OG SER A 9 20.071 -6.823 -5.020 1.00 62.21 O ATOM 0 H SER A 9 17.688 -5.420 -3.599 1.00 43.40 H new ATOM 0 HA SER A 9 19.073 -4.734 -6.041 1.00 55.34 H new ATOM 0 HB2 SER A 9 18.086 -7.267 -4.708 1.00 12.14 H new ATOM 0 HB3 SER A 9 18.604 -7.303 -6.381 1.00 12.14 H new ATOM 0 HG SER A 9 20.341 -7.759 -4.914 1.00 62.21 H new ATOM 114 N CYS A 10 17.148 -4.372 -7.552 1.00 1.32 N ATOM 115 CA CYS A 10 16.080 -4.216 -8.532 1.00 21.41 C ATOM 116 C CYS A 10 16.567 -4.587 -9.930 1.00 12.20 C ATOM 117 O CYS A 10 17.741 -4.896 -10.128 1.00 10.22 O ATOM 118 CB CYS A 10 15.559 -2.778 -8.526 1.00 11.02 C ATOM 119 SG CYS A 10 16.852 -1.518 -8.770 1.00 54.20 S ATOM 0 H CYS A 10 17.942 -3.747 -7.691 1.00 1.32 H new ATOM 0 HA CYS A 10 15.268 -4.890 -8.258 1.00 21.41 H new ATOM 0 HB2 CYS A 10 14.810 -2.671 -9.310 1.00 11.02 H new ATOM 0 HB3 CYS A 10 15.057 -2.589 -7.577 1.00 11.02 H new ATOM 124 N ASN A 11 15.655 -4.553 -10.896 1.00 51.33 N ATOM 125 CA ASN A 11 15.991 -4.885 -12.276 1.00 54.11 C ATOM 126 C ASN A 11 15.977 -3.638 -13.155 1.00 3.44 C ATOM 127 O ASN A 11 15.090 -2.790 -13.058 1.00 51.42 O ATOM 128 CB ASN A 11 15.008 -5.921 -12.827 1.00 3.33 C ATOM 129 CG ASN A 11 15.561 -6.659 -14.030 1.00 61.14 C ATOM 130 OD1 ASN A 11 16.514 -7.430 -13.916 1.00 20.11 O ATOM 131 ND2 ASN A 11 14.964 -6.425 -15.193 1.00 72.52 N ATOM 0 H ASN A 11 14.678 -4.299 -10.749 1.00 51.33 H new ATOM 0 HA ASN A 11 16.997 -5.305 -12.287 1.00 54.11 H new ATOM 0 HB2 ASN A 11 14.764 -6.639 -12.044 1.00 3.33 H new ATOM 0 HB3 ASN A 11 14.078 -5.424 -13.105 1.00 3.33 H new ATOM 0 HD21 ASN A 11 15.292 -6.892 -16.038 1.00 72.52 H new ATOM 0 HD22 ASN A 11 14.177 -5.778 -15.241 1.00 72.52 H new ATOM 138 N PRO A 12 16.984 -3.522 -14.033 1.00 41.12 N ATOM 139 CA PRO A 12 17.110 -2.383 -14.947 1.00 4.41 C ATOM 140 C PRO A 12 16.036 -2.386 -16.029 1.00 43.33 C ATOM 141 O PRO A 12 15.481 -1.341 -16.369 1.00 31.01 O ATOM 142 CB PRO A 12 18.496 -2.578 -15.568 1.00 11.21 C ATOM 143 CG PRO A 12 18.754 -4.042 -15.467 1.00 14.45 C ATOM 144 CD PRO A 12 18.077 -4.495 -14.203 1.00 15.34 C ATOM 0 HA PRO A 12 16.989 -1.431 -14.430 1.00 4.41 H new ATOM 0 HB2 PRO A 12 18.516 -2.243 -16.605 1.00 11.21 H new ATOM 0 HB3 PRO A 12 19.253 -2.005 -15.034 1.00 11.21 H new ATOM 0 HG2 PRO A 12 18.356 -4.569 -16.334 1.00 14.45 H new ATOM 0 HG3 PRO A 12 19.824 -4.248 -15.432 1.00 14.45 H new ATOM 0 HD2 PRO A 12 17.698 -5.513 -14.293 1.00 15.34 H new ATOM 0 HD3 PRO A 12 18.761 -4.483 -13.354 1.00 15.34 H new ATOM 152 N SER A 13 15.748 -3.567 -16.567 1.00 42.53 N ATOM 153 CA SER A 13 14.742 -3.705 -17.614 1.00 4.30 C ATOM 154 C SER A 13 13.354 -3.366 -17.081 1.00 54.30 C ATOM 155 O SER A 13 12.462 -2.986 -17.839 1.00 0.44 O ATOM 156 CB SER A 13 14.752 -5.128 -18.175 1.00 42.25 C ATOM 157 OG SER A 13 14.124 -5.180 -19.444 1.00 54.34 O ATOM 0 H SER A 13 16.197 -4.442 -16.295 1.00 42.53 H new ATOM 0 HA SER A 13 14.986 -3.005 -18.413 1.00 4.30 H new ATOM 0 HB2 SER A 13 15.780 -5.482 -18.259 1.00 42.25 H new ATOM 0 HB3 SER A 13 14.240 -5.798 -17.485 1.00 42.25 H new ATOM 0 HG SER A 13 14.145 -6.100 -19.782 1.00 54.34 H new ATOM 163 N ASN A 14 13.179 -3.507 -15.771 1.00 52.31 N ATOM 164 CA ASN A 14 11.899 -3.216 -15.135 1.00 72.32 C ATOM 165 C ASN A 14 12.104 -2.532 -13.787 1.00 51.43 C ATOM 166 O ASN A 14 11.803 -3.101 -12.738 1.00 64.10 O ATOM 167 CB ASN A 14 11.095 -4.505 -14.948 1.00 53.53 C ATOM 168 CG ASN A 14 9.599 -4.256 -14.939 1.00 33.11 C ATOM 169 OD1 ASN A 14 9.107 -3.338 -15.595 1.00 13.44 O ATOM 170 ND2 ASN A 14 8.868 -5.076 -14.193 1.00 34.02 N ATOM 0 H ASN A 14 13.907 -3.821 -15.129 1.00 52.31 H new ATOM 0 HA ASN A 14 11.344 -2.539 -15.785 1.00 72.32 H new ATOM 0 HB2 ASN A 14 11.340 -5.202 -15.749 1.00 53.53 H new ATOM 0 HB3 ASN A 14 11.387 -4.980 -14.011 1.00 53.53 H new ATOM 0 HD21 ASN A 14 7.856 -4.958 -14.147 1.00 34.02 H new ATOM 0 HD22 ASN A 14 9.319 -5.824 -13.666 1.00 34.02 H new ATOM 177 N ASP A 15 12.617 -1.307 -13.824 1.00 53.34 N ATOM 178 CA ASP A 15 12.861 -0.543 -12.606 1.00 53.24 C ATOM 179 C ASP A 15 11.620 -0.523 -11.719 1.00 73.43 C ATOM 180 O ASP A 15 10.580 0.011 -12.103 1.00 51.12 O ATOM 181 CB ASP A 15 13.279 0.888 -12.951 1.00 73.51 C ATOM 182 CG ASP A 15 12.214 1.629 -13.735 1.00 33.01 C ATOM 183 OD1 ASP A 15 12.099 1.388 -14.955 1.00 41.32 O ATOM 184 OD2 ASP A 15 11.494 2.449 -13.128 1.00 2.31 O ATOM 0 H ASP A 15 12.872 -0.822 -14.684 1.00 53.34 H new ATOM 0 HA ASP A 15 13.669 -1.028 -12.059 1.00 53.24 H new ATOM 0 HB2 ASP A 15 13.494 1.432 -12.031 1.00 73.51 H new ATOM 0 HB3 ASP A 15 14.202 0.864 -13.530 1.00 73.51 H new ATOM 189 N GLN A 16 11.737 -1.111 -10.533 1.00 4.11 N ATOM 190 CA GLN A 16 10.624 -1.162 -9.593 1.00 21.33 C ATOM 191 C GLN A 16 11.084 -0.800 -8.184 1.00 72.13 C ATOM 192 O GLN A 16 11.258 -1.673 -7.333 1.00 51.31 O ATOM 193 CB GLN A 16 9.992 -2.555 -9.593 1.00 64.44 C ATOM 194 CG GLN A 16 9.495 -2.997 -10.960 1.00 64.43 C ATOM 195 CD GLN A 16 7.982 -3.020 -11.052 1.00 44.31 C ATOM 196 OE1 GLN A 16 7.301 -3.510 -10.151 1.00 4.43 O ATOM 197 NE2 GLN A 16 7.447 -2.488 -12.145 1.00 4.42 N ATOM 0 H GLN A 16 12.591 -1.559 -10.200 1.00 4.11 H new ATOM 0 HA GLN A 16 9.879 -0.433 -9.911 1.00 21.33 H new ATOM 0 HB2 GLN A 16 10.724 -3.277 -9.231 1.00 64.44 H new ATOM 0 HB3 GLN A 16 9.158 -2.567 -8.891 1.00 64.44 H new ATOM 0 HG2 GLN A 16 9.891 -2.325 -11.721 1.00 64.43 H new ATOM 0 HG3 GLN A 16 9.884 -3.991 -11.179 1.00 64.43 H new ATOM 0 HE21 GLN A 16 8.049 -2.093 -12.867 1.00 4.42 H new ATOM 0 HE22 GLN A 16 6.434 -2.475 -12.262 1.00 4.42 H new ATOM 206 N CYS A 17 11.279 0.492 -7.945 1.00 44.21 N ATOM 207 CA CYS A 17 11.720 0.971 -6.640 1.00 71.24 C ATOM 208 C CYS A 17 10.663 1.871 -6.006 1.00 64.02 C ATOM 209 O CYS A 17 9.565 2.029 -6.539 1.00 73.44 O ATOM 210 CB CYS A 17 13.041 1.731 -6.772 1.00 40.11 C ATOM 211 SG CYS A 17 14.455 0.687 -7.252 1.00 11.31 S ATOM 0 H CYS A 17 11.139 1.227 -8.638 1.00 44.21 H new ATOM 0 HA CYS A 17 11.870 0.106 -5.994 1.00 71.24 H new ATOM 0 HB2 CYS A 17 12.920 2.523 -7.511 1.00 40.11 H new ATOM 0 HB3 CYS A 17 13.266 2.214 -5.821 1.00 40.11 H new ATOM 216 N CYS A 18 11.004 2.460 -4.865 1.00 31.34 N ATOM 217 CA CYS A 18 10.086 3.344 -4.156 1.00 44.03 C ATOM 218 C CYS A 18 10.181 4.769 -4.693 1.00 43.33 C ATOM 219 O CYS A 18 11.136 5.491 -4.405 1.00 1.30 O ATOM 220 CB CYS A 18 10.388 3.331 -2.657 1.00 3.25 C ATOM 221 SG CYS A 18 10.068 1.731 -1.847 1.00 72.12 S ATOM 0 H CYS A 18 11.910 2.341 -4.411 1.00 31.34 H new ATOM 0 HA CYS A 18 9.072 2.980 -4.318 1.00 44.03 H new ATOM 0 HB2 CYS A 18 11.433 3.600 -2.506 1.00 3.25 H new ATOM 0 HB3 CYS A 18 9.788 4.099 -2.170 1.00 3.25 H new ATOM 226 N LYS A 19 9.184 5.168 -5.476 1.00 4.32 N ATOM 227 CA LYS A 19 9.153 6.507 -6.053 1.00 33.03 C ATOM 228 C LYS A 19 8.985 7.564 -4.966 1.00 3.02 C ATOM 229 O LYS A 19 9.528 8.664 -5.068 1.00 11.21 O ATOM 230 CB LYS A 19 8.014 6.620 -7.069 1.00 33.04 C ATOM 231 CG LYS A 19 8.009 5.508 -8.103 1.00 34.42 C ATOM 232 CD LYS A 19 9.262 5.538 -8.961 1.00 50.52 C ATOM 233 CE LYS A 19 9.172 4.550 -10.114 1.00 45.30 C ATOM 234 NZ LYS A 19 10.413 4.545 -10.938 1.00 11.41 N ATOM 0 H LYS A 19 8.387 4.583 -5.726 1.00 4.32 H new ATOM 0 HA LYS A 19 10.103 6.680 -6.560 1.00 33.03 H new ATOM 0 HB2 LYS A 19 7.062 6.615 -6.537 1.00 33.04 H new ATOM 0 HB3 LYS A 19 8.088 7.580 -7.580 1.00 33.04 H new ATOM 0 HG2 LYS A 19 7.934 4.543 -7.601 1.00 34.42 H new ATOM 0 HG3 LYS A 19 7.129 5.605 -8.739 1.00 34.42 H new ATOM 0 HD2 LYS A 19 9.412 6.544 -9.353 1.00 50.52 H new ATOM 0 HD3 LYS A 19 10.131 5.303 -8.346 1.00 50.52 H new ATOM 0 HE2 LYS A 19 8.993 3.549 -9.721 1.00 45.30 H new ATOM 0 HE3 LYS A 19 8.319 4.803 -10.744 1.00 45.30 H new ATOM 0 HZ1 LYS A 19 10.423 3.701 -11.545 1.00 11.41 H new ATOM 0 HZ2 LYS A 19 10.439 5.399 -11.531 1.00 11.41 H new ATOM 0 HZ3 LYS A 19 11.244 4.532 -10.313 1.00 11.41 H new ATOM 248 N SER A 20 8.232 7.222 -3.925 1.00 41.43 N ATOM 249 CA SER A 20 7.992 8.143 -2.820 1.00 52.24 C ATOM 250 C SER A 20 9.308 8.630 -2.223 1.00 24.25 C ATOM 251 O SER A 20 9.421 9.777 -1.792 1.00 52.51 O ATOM 252 CB SER A 20 7.147 7.467 -1.739 1.00 72.53 C ATOM 253 OG SER A 20 6.126 6.669 -2.314 1.00 65.24 O ATOM 0 H SER A 20 7.778 6.314 -3.824 1.00 41.43 H new ATOM 0 HA SER A 20 7.449 9.004 -3.209 1.00 52.24 H new ATOM 0 HB2 SER A 20 7.785 6.848 -1.108 1.00 72.53 H new ATOM 0 HB3 SER A 20 6.701 8.225 -1.095 1.00 72.53 H new ATOM 0 HG SER A 20 5.601 6.247 -1.602 1.00 65.24 H new ATOM 259 N SER A 21 10.302 7.748 -2.200 1.00 24.44 N ATOM 260 CA SER A 21 11.611 8.085 -1.651 1.00 71.44 C ATOM 261 C SER A 21 12.571 8.507 -2.759 1.00 5.22 C ATOM 262 O SER A 21 13.789 8.486 -2.581 1.00 23.40 O ATOM 263 CB SER A 21 12.189 6.892 -0.887 1.00 2.55 C ATOM 264 OG SER A 21 11.294 6.448 0.118 1.00 1.43 O ATOM 0 H SER A 21 10.226 6.795 -2.555 1.00 24.44 H new ATOM 0 HA SER A 21 11.486 8.922 -0.964 1.00 71.44 H new ATOM 0 HB2 SER A 21 12.395 6.077 -1.581 1.00 2.55 H new ATOM 0 HB3 SER A 21 13.140 7.173 -0.434 1.00 2.55 H new ATOM 0 HG SER A 21 11.686 5.684 0.591 1.00 1.43 H new ATOM 270 N SER A 22 12.014 8.891 -3.903 1.00 12.45 N ATOM 271 CA SER A 22 12.820 9.316 -5.041 1.00 73.33 C ATOM 272 C SER A 22 13.885 8.274 -5.371 1.00 51.41 C ATOM 273 O SER A 22 15.081 8.566 -5.355 1.00 5.33 O ATOM 274 CB SER A 22 13.481 10.664 -4.751 1.00 2.22 C ATOM 275 OG SER A 22 13.670 11.407 -5.943 1.00 22.13 O ATOM 0 H SER A 22 11.007 8.916 -4.066 1.00 12.45 H new ATOM 0 HA SER A 22 12.161 9.422 -5.902 1.00 73.33 H new ATOM 0 HB2 SER A 22 12.862 11.234 -4.058 1.00 2.22 H new ATOM 0 HB3 SER A 22 14.442 10.504 -4.263 1.00 2.22 H new ATOM 0 HG SER A 22 14.629 11.504 -6.119 1.00 22.13 H new ATOM 281 N LEU A 23 13.442 7.058 -5.670 1.00 53.42 N ATOM 282 CA LEU A 23 14.356 5.972 -6.004 1.00 73.44 C ATOM 283 C LEU A 23 14.196 5.554 -7.463 1.00 14.43 C ATOM 284 O LEU A 23 13.189 5.862 -8.100 1.00 12.42 O ATOM 285 CB LEU A 23 14.109 4.771 -5.089 1.00 12.44 C ATOM 286 CG LEU A 23 14.425 4.981 -3.607 1.00 52.23 C ATOM 287 CD1 LEU A 23 14.164 3.706 -2.820 1.00 44.32 C ATOM 288 CD2 LEU A 23 15.866 5.436 -3.429 1.00 21.44 C ATOM 0 H LEU A 23 12.455 6.799 -5.688 1.00 53.42 H new ATOM 0 HA LEU A 23 15.375 6.330 -5.857 1.00 73.44 H new ATOM 0 HB2 LEU A 23 13.063 4.480 -5.179 1.00 12.44 H new ATOM 0 HB3 LEU A 23 14.705 3.934 -5.452 1.00 12.44 H new ATOM 0 HG LEU A 23 13.769 5.761 -3.221 1.00 52.23 H new ATOM 0 HD11 LEU A 23 14.394 3.874 -1.768 1.00 44.32 H new ATOM 0 HD12 LEU A 23 13.116 3.424 -2.921 1.00 44.32 H new ATOM 0 HD13 LEU A 23 14.794 2.905 -3.206 1.00 44.32 H new ATOM 0 HD21 LEU A 23 16.074 5.581 -2.369 1.00 21.44 H new ATOM 0 HD22 LEU A 23 16.539 4.678 -3.830 1.00 21.44 H new ATOM 0 HD23 LEU A 23 16.019 6.375 -3.960 1.00 21.44 H new ATOM 300 N ALA A 24 15.195 4.850 -7.984 1.00 74.14 N ATOM 301 CA ALA A 24 15.163 4.387 -9.366 1.00 34.40 C ATOM 302 C ALA A 24 16.209 3.303 -9.606 1.00 52.41 C ATOM 303 O ALA A 24 17.248 3.273 -8.947 1.00 24.11 O ATOM 304 CB ALA A 24 15.379 5.553 -10.319 1.00 23.21 C ATOM 0 H ALA A 24 16.036 4.588 -7.470 1.00 74.14 H new ATOM 0 HA ALA A 24 14.180 3.955 -9.556 1.00 34.40 H new ATOM 0 HB1 ALA A 24 15.353 5.192 -11.347 1.00 23.21 H new ATOM 0 HB2 ALA A 24 14.592 6.292 -10.174 1.00 23.21 H new ATOM 0 HB3 ALA A 24 16.348 6.011 -10.120 1.00 23.21 H new ATOM 310 N CYS A 25 15.927 2.415 -10.553 1.00 62.12 N ATOM 311 CA CYS A 25 16.843 1.329 -10.880 1.00 71.40 C ATOM 312 C CYS A 25 17.730 1.703 -12.064 1.00 21.31 C ATOM 313 O CYS A 25 17.249 1.872 -13.184 1.00 41.32 O ATOM 314 CB CYS A 25 16.061 0.053 -11.198 1.00 31.42 C ATOM 315 SG CYS A 25 16.981 -1.485 -10.869 1.00 43.20 S ATOM 0 H CYS A 25 15.071 2.426 -11.108 1.00 62.12 H new ATOM 0 HA CYS A 25 17.480 1.151 -10.013 1.00 71.40 H new ATOM 0 HB2 CYS A 25 15.143 0.047 -10.611 1.00 31.42 H new ATOM 0 HB3 CYS A 25 15.768 0.071 -12.248 1.00 31.42 H new ATOM 320 N SER A 26 19.028 1.829 -11.807 1.00 1.31 N ATOM 321 CA SER A 26 19.983 2.187 -12.850 1.00 35.42 C ATOM 322 C SER A 26 20.652 0.941 -13.423 1.00 4.41 C ATOM 323 O SER A 26 20.978 0.005 -12.693 1.00 20.42 O ATOM 324 CB SER A 26 21.043 3.140 -12.295 1.00 55.45 C ATOM 325 OG SER A 26 21.348 4.162 -13.229 1.00 74.11 O ATOM 0 H SER A 26 19.443 1.689 -10.886 1.00 1.31 H new ATOM 0 HA SER A 26 19.439 2.688 -13.651 1.00 35.42 H new ATOM 0 HB2 SER A 26 20.686 3.586 -11.367 1.00 55.45 H new ATOM 0 HB3 SER A 26 21.948 2.582 -12.053 1.00 55.45 H new ATOM 0 HG SER A 26 22.300 4.121 -13.460 1.00 74.11 H new ATOM 331 N THR A 27 20.856 0.938 -14.737 1.00 33.13 N ATOM 332 CA THR A 27 21.485 -0.191 -15.410 1.00 23.12 C ATOM 333 C THR A 27 22.997 -0.177 -15.211 1.00 14.40 C ATOM 334 O THR A 27 23.707 -1.050 -15.709 1.00 44.34 O ATOM 335 CB THR A 27 21.177 -0.188 -16.919 1.00 63.30 C ATOM 336 OG1 THR A 27 19.831 0.246 -17.144 1.00 25.04 O ATOM 337 CG2 THR A 27 21.374 -1.574 -17.514 1.00 63.41 C ATOM 0 H THR A 27 20.594 1.705 -15.356 1.00 33.13 H new ATOM 0 HA THR A 27 21.071 -1.095 -14.964 1.00 23.12 H new ATOM 0 HB THR A 27 21.867 0.501 -17.406 1.00 63.30 H new ATOM 0 HG1 THR A 27 19.644 0.247 -18.106 1.00 25.04 H new ATOM 0 HG21 THR A 27 21.151 -1.547 -18.581 1.00 63.41 H new ATOM 0 HG22 THR A 27 22.407 -1.889 -17.367 1.00 63.41 H new ATOM 0 HG23 THR A 27 20.706 -2.280 -17.021 1.00 63.41 H new ATOM 345 N LYS A 28 23.483 0.820 -14.479 1.00 32.11 N ATOM 346 CA LYS A 28 24.910 0.948 -14.212 1.00 24.23 C ATOM 347 C LYS A 28 25.288 0.236 -12.917 1.00 35.34 C ATOM 348 O LYS A 28 26.233 -0.553 -12.883 1.00 34.14 O ATOM 349 CB LYS A 28 25.304 2.424 -14.128 1.00 2.34 C ATOM 350 CG LYS A 28 26.766 2.683 -14.447 1.00 64.13 C ATOM 351 CD LYS A 28 27.648 2.487 -13.225 1.00 74.11 C ATOM 352 CE LYS A 28 28.955 1.798 -13.585 1.00 41.32 C ATOM 353 NZ LYS A 28 30.061 2.194 -12.670 1.00 40.41 N ATOM 0 H LYS A 28 22.909 1.551 -14.060 1.00 32.11 H new ATOM 0 HA LYS A 28 25.451 0.480 -15.035 1.00 24.23 H new ATOM 0 HB2 LYS A 28 24.684 2.997 -14.817 1.00 2.34 H new ATOM 0 HB3 LYS A 28 25.089 2.792 -13.125 1.00 2.34 H new ATOM 0 HG2 LYS A 28 27.090 2.011 -15.242 1.00 64.13 H new ATOM 0 HG3 LYS A 28 26.883 3.700 -14.821 1.00 64.13 H new ATOM 0 HD2 LYS A 28 27.859 3.454 -12.769 1.00 74.11 H new ATOM 0 HD3 LYS A 28 27.115 1.893 -12.482 1.00 74.11 H new ATOM 0 HE2 LYS A 28 28.819 0.717 -13.544 1.00 41.32 H new ATOM 0 HE3 LYS A 28 29.226 2.047 -14.611 1.00 41.32 H new ATOM 0 HZ1 LYS A 28 30.965 1.841 -13.045 1.00 40.41 H new ATOM 0 HZ2 LYS A 28 30.097 3.231 -12.598 1.00 40.41 H new ATOM 0 HZ3 LYS A 28 29.894 1.787 -11.728 1.00 40.41 H new ATOM 367 N HIS A 29 24.542 0.518 -11.853 1.00 20.33 N ATOM 368 CA HIS A 29 24.797 -0.098 -10.555 1.00 64.14 C ATOM 369 C HIS A 29 23.783 -1.201 -10.268 1.00 54.51 C ATOM 370 O HIS A 29 24.019 -2.075 -9.434 1.00 62.25 O ATOM 371 CB HIS A 29 24.750 0.956 -9.449 1.00 32.12 C ATOM 372 CG HIS A 29 25.880 1.937 -9.507 1.00 61.10 C ATOM 373 ND1 HIS A 29 27.130 1.617 -9.995 1.00 13.34 N ATOM 374 CD2 HIS A 29 25.944 3.237 -9.137 1.00 14.41 C ATOM 375 CE1 HIS A 29 27.913 2.678 -9.920 1.00 44.13 C ATOM 376 NE2 HIS A 29 27.218 3.675 -9.404 1.00 34.13 N ATOM 0 H HIS A 29 23.757 1.169 -11.864 1.00 20.33 H new ATOM 0 HA HIS A 29 25.792 -0.542 -10.580 1.00 64.14 H new ATOM 0 HB2 HIS A 29 23.806 1.497 -9.515 1.00 32.12 H new ATOM 0 HB3 HIS A 29 24.764 0.455 -8.481 1.00 32.12 H new ATOM 0 HD2 HIS A 29 25.142 3.822 -8.711 1.00 14.41 H new ATOM 0 HE1 HIS A 29 28.947 2.723 -10.229 1.00 44.13 H new ATOM 0 HE2 HIS A 29 27.570 4.617 -9.232 1.00 34.13 H new ATOM 384 N LYS A 30 22.651 -1.152 -10.963 1.00 62.31 N ATOM 385 CA LYS A 30 21.600 -2.146 -10.784 1.00 34.30 C ATOM 386 C LYS A 30 21.090 -2.146 -9.346 1.00 63.52 C ATOM 387 O LYS A 30 21.212 -3.144 -8.635 1.00 52.01 O ATOM 388 CB LYS A 30 22.117 -3.538 -11.153 1.00 61.41 C ATOM 389 CG LYS A 30 21.995 -3.860 -12.632 1.00 60.25 C ATOM 390 CD LYS A 30 21.857 -5.355 -12.869 1.00 4.15 C ATOM 391 CE LYS A 30 23.201 -6.060 -12.772 1.00 64.43 C ATOM 392 NZ LYS A 30 23.194 -7.368 -13.485 1.00 34.13 N ATOM 0 H LYS A 30 22.438 -0.434 -11.656 1.00 62.31 H new ATOM 0 HA LYS A 30 20.773 -1.886 -11.444 1.00 34.30 H new ATOM 0 HB2 LYS A 30 23.163 -3.618 -10.858 1.00 61.41 H new ATOM 0 HB3 LYS A 30 21.566 -4.284 -10.581 1.00 61.41 H new ATOM 0 HG2 LYS A 30 21.130 -3.344 -13.047 1.00 60.25 H new ATOM 0 HG3 LYS A 30 22.872 -3.487 -13.160 1.00 60.25 H new ATOM 0 HD2 LYS A 30 21.169 -5.779 -12.137 1.00 4.15 H new ATOM 0 HD3 LYS A 30 21.423 -5.530 -13.853 1.00 4.15 H new ATOM 0 HE2 LYS A 30 23.977 -5.421 -13.193 1.00 64.43 H new ATOM 0 HE3 LYS A 30 23.453 -6.219 -11.723 1.00 64.43 H new ATOM 0 HZ1 LYS A 30 24.128 -7.817 -13.396 1.00 34.13 H new ATOM 0 HZ2 LYS A 30 22.470 -7.987 -13.067 1.00 34.13 H new ATOM 0 HZ3 LYS A 30 22.979 -7.214 -14.491 1.00 34.13 H new ATOM 406 N TRP A 31 20.519 -1.024 -8.926 1.00 3.42 N ATOM 407 CA TRP A 31 19.990 -0.896 -7.573 1.00 0.43 C ATOM 408 C TRP A 31 19.232 0.417 -7.407 1.00 33.44 C ATOM 409 O TRP A 31 19.466 1.378 -8.140 1.00 72.42 O ATOM 410 CB TRP A 31 21.124 -0.977 -6.550 1.00 2.44 C ATOM 411 CG TRP A 31 21.924 0.287 -6.448 1.00 60.13 C ATOM 412 CD1 TRP A 31 22.280 1.116 -7.473 1.00 53.24 C ATOM 413 CD2 TRP A 31 22.469 0.863 -5.256 1.00 72.01 C ATOM 414 NE1 TRP A 31 23.013 2.173 -6.990 1.00 52.23 N ATOM 415 CE2 TRP A 31 23.142 2.042 -5.633 1.00 21.50 C ATOM 416 CE3 TRP A 31 22.452 0.499 -3.907 1.00 13.30 C ATOM 417 CZ2 TRP A 31 23.792 2.855 -4.709 1.00 13.33 C ATOM 418 CZ3 TRP A 31 23.097 1.308 -2.991 1.00 22.21 C ATOM 419 CH2 TRP A 31 23.759 2.475 -3.395 1.00 1.14 C ATOM 0 H TRP A 31 20.410 -0.189 -9.502 1.00 3.42 H new ATOM 0 HA TRP A 31 19.296 -1.719 -7.402 1.00 0.43 H new ATOM 0 HB2 TRP A 31 20.705 -1.213 -5.572 1.00 2.44 H new ATOM 0 HB3 TRP A 31 21.788 -1.798 -6.819 1.00 2.44 H new ATOM 0 HD1 TRP A 31 22.023 0.963 -8.511 1.00 53.24 H new ATOM 0 HE1 TRP A 31 23.399 2.932 -7.551 1.00 52.23 H new ATOM 0 HE3 TRP A 31 21.944 -0.398 -3.586 1.00 13.30 H new ATOM 0 HZ2 TRP A 31 24.304 3.754 -5.018 1.00 13.33 H new ATOM 0 HZ3 TRP A 31 23.091 1.036 -1.946 1.00 22.21 H new ATOM 0 HH2 TRP A 31 24.253 3.087 -2.655 1.00 1.14 H new ATOM 430 N CYS A 32 18.322 0.451 -6.438 1.00 43.14 N ATOM 431 CA CYS A 32 17.529 1.646 -6.176 1.00 30.31 C ATOM 432 C CYS A 32 18.417 2.797 -5.712 1.00 34.03 C ATOM 433 O CYS A 32 18.711 2.929 -4.524 1.00 20.05 O ATOM 434 CB CYS A 32 16.461 1.353 -5.120 1.00 24.51 C ATOM 435 SG CYS A 32 15.320 0.006 -5.570 1.00 50.14 S ATOM 0 H CYS A 32 18.116 -0.335 -5.822 1.00 43.14 H new ATOM 0 HA CYS A 32 17.041 1.939 -7.105 1.00 30.31 H new ATOM 0 HB2 CYS A 32 16.954 1.099 -4.181 1.00 24.51 H new ATOM 0 HB3 CYS A 32 15.883 2.260 -4.942 1.00 24.51 H new ATOM 440 N LYS A 33 18.840 3.629 -6.657 1.00 71.45 N ATOM 441 CA LYS A 33 19.692 4.770 -6.348 1.00 5.24 C ATOM 442 C LYS A 33 18.876 6.056 -6.278 1.00 55.55 C ATOM 443 O LYS A 33 17.940 6.251 -7.055 1.00 11.52 O ATOM 444 CB LYS A 33 20.795 4.910 -7.399 1.00 62.24 C ATOM 445 CG LYS A 33 20.279 4.897 -8.828 1.00 14.43 C ATOM 446 CD LYS A 33 21.111 5.793 -9.730 1.00 23.13 C ATOM 447 CE LYS A 33 22.503 5.221 -9.952 1.00 72.52 C ATOM 448 NZ LYS A 33 23.161 5.813 -11.150 1.00 21.45 N ATOM 0 H LYS A 33 18.606 3.534 -7.645 1.00 71.45 H new ATOM 0 HA LYS A 33 20.148 4.596 -5.373 1.00 5.24 H new ATOM 0 HB2 LYS A 33 21.335 5.841 -7.225 1.00 62.24 H new ATOM 0 HB3 LYS A 33 21.511 4.098 -7.273 1.00 62.24 H new ATOM 0 HG2 LYS A 33 20.295 3.877 -9.212 1.00 14.43 H new ATOM 0 HG3 LYS A 33 19.240 5.227 -8.844 1.00 14.43 H new ATOM 0 HD2 LYS A 33 20.608 5.913 -10.690 1.00 23.13 H new ATOM 0 HD3 LYS A 33 21.191 6.785 -9.286 1.00 23.13 H new ATOM 0 HE2 LYS A 33 23.117 5.407 -9.071 1.00 72.52 H new ATOM 0 HE3 LYS A 33 22.437 4.140 -10.071 1.00 72.52 H new ATOM 0 HZ1 LYS A 33 24.173 5.571 -11.145 1.00 21.45 H new ATOM 0 HZ2 LYS A 33 22.718 5.435 -12.012 1.00 21.45 H new ATOM 0 HZ3 LYS A 33 23.052 6.847 -11.130 1.00 21.45 H new ATOM 462 N TYR A 34 19.236 6.931 -5.346 1.00 52.20 N ATOM 463 CA TYR A 34 18.535 8.199 -5.176 1.00 23.45 C ATOM 464 C TYR A 34 18.585 9.025 -6.457 1.00 3.32 C ATOM 465 O TYR A 34 19.659 9.286 -6.998 1.00 61.42 O ATOM 466 CB TYR A 34 19.147 8.992 -4.019 1.00 73.34 C ATOM 467 CG TYR A 34 18.690 8.524 -2.656 1.00 14.40 C ATOM 468 CD1 TYR A 34 17.341 8.508 -2.322 1.00 10.33 C ATOM 469 CD2 TYR A 34 19.606 8.100 -1.702 1.00 10.02 C ATOM 470 CE1 TYR A 34 16.919 8.083 -1.077 1.00 75.21 C ATOM 471 CE2 TYR A 34 19.193 7.672 -0.455 1.00 74.43 C ATOM 472 CZ TYR A 34 17.848 7.665 -0.148 1.00 0.04 C ATOM 473 OH TYR A 34 17.432 7.240 1.094 1.00 43.35 O ATOM 0 H TYR A 34 20.009 6.786 -4.696 1.00 52.20 H new ATOM 0 HA TYR A 34 17.492 7.981 -4.947 1.00 23.45 H new ATOM 0 HB2 TYR A 34 20.233 8.919 -4.074 1.00 73.34 H new ATOM 0 HB3 TYR A 34 18.892 10.045 -4.137 1.00 73.34 H new ATOM 0 HD1 TYR A 34 16.610 8.833 -3.048 1.00 10.33 H new ATOM 0 HD2 TYR A 34 20.660 8.105 -1.939 1.00 10.02 H new ATOM 0 HE1 TYR A 34 15.867 8.078 -0.833 1.00 75.21 H new ATOM 0 HE2 TYR A 34 19.919 7.345 0.275 1.00 74.43 H new ATOM 0 HH TYR A 34 18.211 6.979 1.628 1.00 43.35 H new ATOM 483 N GLU A 35 17.415 9.435 -6.935 1.00 14.31 N ATOM 484 CA GLU A 35 17.324 10.233 -8.152 1.00 63.45 C ATOM 485 C GLU A 35 17.284 11.723 -7.825 1.00 60.44 C ATOM 486 O GLU A 35 16.280 12.233 -7.326 1.00 45.42 O ATOM 487 CB GLU A 35 16.081 9.841 -8.954 1.00 11.32 C ATOM 488 CG GLU A 35 16.366 8.861 -10.079 1.00 74.21 C ATOM 489 CD GLU A 35 16.481 9.540 -11.430 1.00 4.43 C ATOM 490 OE1 GLU A 35 17.566 10.082 -11.730 1.00 23.43 O ATOM 491 OE2 GLU A 35 15.488 9.531 -12.186 1.00 50.50 O ATOM 0 H GLU A 35 16.517 9.228 -6.498 1.00 14.31 H new ATOM 0 HA GLU A 35 18.212 10.035 -8.752 1.00 63.45 H new ATOM 0 HB2 GLU A 35 15.347 9.402 -8.278 1.00 11.32 H new ATOM 0 HB3 GLU A 35 15.631 10.741 -9.373 1.00 11.32 H new ATOM 0 HG2 GLU A 35 17.292 8.327 -9.865 1.00 74.21 H new ATOM 0 HG3 GLU A 35 15.571 8.117 -10.117 1.00 74.21 H new ATOM 498 N LEU A 36 18.382 12.414 -8.110 1.00 11.34 N ATOM 499 CA LEU A 36 18.474 13.846 -7.846 1.00 12.12 C ATOM 500 C LEU A 36 18.989 14.594 -9.072 1.00 20.35 C ATOM 501 O LEU A 36 18.505 15.677 -9.399 1.00 60.14 O ATOM 502 CB LEU A 36 19.393 14.107 -6.652 1.00 24.35 C ATOM 503 CG LEU A 36 18.747 13.996 -5.270 1.00 41.31 C ATOM 504 CD1 LEU A 36 19.803 14.077 -4.179 1.00 22.22 C ATOM 505 CD2 LEU A 36 17.700 15.084 -5.083 1.00 11.32 C ATOM 0 H LEU A 36 19.221 12.007 -8.524 1.00 11.34 H new ATOM 0 HA LEU A 36 17.474 14.212 -7.613 1.00 12.12 H new ATOM 0 HB2 LEU A 36 20.225 13.405 -6.699 1.00 24.35 H new ATOM 0 HB3 LEU A 36 19.814 15.107 -6.755 1.00 24.35 H new ATOM 0 HG LEU A 36 18.253 13.027 -5.197 1.00 41.31 H new ATOM 0 HD11 LEU A 36 19.325 13.996 -3.203 1.00 22.22 H new ATOM 0 HD12 LEU A 36 20.516 13.262 -4.302 1.00 22.22 H new ATOM 0 HD13 LEU A 36 20.326 15.031 -4.249 1.00 22.22 H new ATOM 0 HD21 LEU A 36 17.250 14.990 -4.094 1.00 11.32 H new ATOM 0 HD22 LEU A 36 18.171 16.062 -5.176 1.00 11.32 H new ATOM 0 HD23 LEU A 36 16.927 14.980 -5.844 1.00 11.32 H new