USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 271 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 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 13 ASN : amide:sc= -0.023 K(o=-0.099,f=-0.89) USER MOD Set 2.2: A 15 GLN : amide:sc= -0.0759 X(o=-0.099,f=-0.6) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.429 K(o=-0.43,f=-7.6!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 109:sc= -0.225 USER MOD Single : A 34 GLN : amide:sc= -0.323 X(o=-0.32,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 2.015 -1.780 -2.904 1.00 52.02 N ATOM 9 CA CYS A 2 1.456 -2.605 -3.969 1.00 4.24 C ATOM 10 C CYS A 2 2.013 -4.024 -3.905 1.00 74.53 C ATOM 11 O CYS A 2 2.987 -4.290 -3.201 1.00 24.42 O ATOM 12 CB CYS A 2 1.761 -1.987 -5.335 1.00 11.54 C ATOM 13 SG CYS A 2 3.532 -1.688 -5.637 1.00 63.13 S ATOM 0 HA CYS A 2 0.376 -2.650 -3.831 1.00 4.24 H new ATOM 0 HB2 CYS A 2 1.377 -2.646 -6.114 1.00 11.54 H new ATOM 0 HB3 CYS A 2 1.224 -1.043 -5.423 1.00 11.54 H new ATOM 18 N LEU A 3 1.387 -4.932 -4.646 1.00 32.50 N ATOM 19 CA LEU A 3 1.819 -6.326 -4.675 1.00 54.41 C ATOM 20 C LEU A 3 2.828 -6.560 -5.795 1.00 12.44 C ATOM 21 O LEU A 3 2.586 -6.204 -6.947 1.00 54.50 O ATOM 22 CB LEU A 3 0.614 -7.250 -4.858 1.00 14.11 C ATOM 23 CG LEU A 3 -0.543 -7.047 -3.878 1.00 41.34 C ATOM 24 CD1 LEU A 3 -1.845 -7.554 -4.478 1.00 14.43 C ATOM 25 CD2 LEU A 3 -0.253 -7.746 -2.558 1.00 71.45 C ATOM 0 H LEU A 3 0.579 -4.729 -5.235 1.00 32.50 H new ATOM 0 HA LEU A 3 2.301 -6.551 -3.724 1.00 54.41 H new ATOM 0 HB2 LEU A 3 0.233 -7.121 -5.871 1.00 14.11 H new ATOM 0 HB3 LEU A 3 0.957 -8.281 -4.776 1.00 14.11 H new ATOM 0 HG LEU A 3 -0.648 -5.979 -3.685 1.00 41.34 H new ATOM 0 HD11 LEU A 3 -2.657 -7.402 -3.767 1.00 14.43 H new ATOM 0 HD12 LEU A 3 -2.059 -7.008 -5.396 1.00 14.43 H new ATOM 0 HD13 LEU A 3 -1.753 -8.617 -4.701 1.00 14.43 H new ATOM 0 HD21 LEU A 3 -1.087 -7.591 -1.873 1.00 71.45 H new ATOM 0 HD22 LEU A 3 -0.121 -8.814 -2.733 1.00 71.45 H new ATOM 0 HD23 LEU A 3 0.657 -7.335 -2.121 1.00 71.45 H new ATOM 37 N GLY A 4 3.961 -7.163 -5.447 1.00 75.20 N ATOM 38 CA GLY A 4 4.989 -7.437 -6.434 1.00 54.41 C ATOM 39 C GLY A 4 4.501 -8.350 -7.541 1.00 23.40 C ATOM 40 O GLY A 4 3.301 -8.595 -7.669 1.00 63.24 O ATOM 0 H GLY A 4 4.185 -7.466 -4.499 1.00 75.20 H new ATOM 0 HA2 GLY A 4 5.332 -6.497 -6.867 1.00 54.41 H new ATOM 0 HA3 GLY A 4 5.848 -7.894 -5.942 1.00 54.41 H new ATOM 44 N ILE A 5 5.433 -8.855 -8.343 1.00 10.41 N ATOM 45 CA ILE A 5 5.091 -9.746 -9.445 1.00 2.24 C ATOM 46 C ILE A 5 4.952 -11.186 -8.964 1.00 32.15 C ATOM 47 O ILE A 5 5.642 -11.612 -8.037 1.00 62.34 O ATOM 48 CB ILE A 5 6.149 -9.690 -10.563 1.00 12.03 C ATOM 49 CG1 ILE A 5 5.716 -10.556 -11.747 1.00 63.34 C ATOM 50 CG2 ILE A 5 7.502 -10.142 -10.035 1.00 20.31 C ATOM 51 CD1 ILE A 5 6.633 -10.444 -12.945 1.00 43.51 C ATOM 0 H ILE A 5 6.430 -8.662 -8.250 1.00 10.41 H new ATOM 0 HA ILE A 5 4.135 -9.404 -9.843 1.00 2.24 H new ATOM 0 HB ILE A 5 6.241 -8.659 -10.905 1.00 12.03 H new ATOM 0 HG12 ILE A 5 5.673 -11.598 -11.428 1.00 63.34 H new ATOM 0 HG13 ILE A 5 4.707 -10.272 -12.044 1.00 63.34 H new ATOM 0 HG21 ILE A 5 8.239 -10.097 -10.837 1.00 20.31 H new ATOM 0 HG22 ILE A 5 7.812 -9.488 -9.220 1.00 20.31 H new ATOM 0 HG23 ILE A 5 7.426 -11.166 -9.669 1.00 20.31 H new ATOM 0 HD11 ILE A 5 6.265 -11.085 -13.746 1.00 43.51 H new ATOM 0 HD12 ILE A 5 6.657 -9.410 -13.289 1.00 43.51 H new ATOM 0 HD13 ILE A 5 7.639 -10.756 -12.664 1.00 43.51 H new ATOM 63 N PHE A 6 4.055 -11.932 -9.600 1.00 22.51 N ATOM 64 CA PHE A 6 3.825 -13.326 -9.238 1.00 23.32 C ATOM 65 C PHE A 6 3.432 -13.449 -7.768 1.00 44.25 C ATOM 66 O PHE A 6 3.891 -14.349 -7.064 1.00 14.40 O ATOM 67 CB PHE A 6 5.078 -14.160 -9.514 1.00 21.24 C ATOM 68 CG PHE A 6 5.344 -14.377 -10.976 1.00 30.11 C ATOM 69 CD1 PHE A 6 4.329 -14.790 -11.824 1.00 43.13 C ATOM 70 CD2 PHE A 6 6.609 -14.169 -11.502 1.00 13.40 C ATOM 71 CE1 PHE A 6 4.570 -14.990 -13.171 1.00 24.15 C ATOM 72 CE2 PHE A 6 6.856 -14.367 -12.847 1.00 53.33 C ATOM 73 CZ PHE A 6 5.836 -14.779 -13.682 1.00 73.14 C ATOM 0 H PHE A 6 3.475 -11.595 -10.369 1.00 22.51 H new ATOM 0 HA PHE A 6 3.004 -13.703 -9.848 1.00 23.32 H new ATOM 0 HB2 PHE A 6 5.940 -13.666 -9.066 1.00 21.24 H new ATOM 0 HB3 PHE A 6 4.975 -15.128 -9.024 1.00 21.24 H new ATOM 0 HD1 PHE A 6 3.338 -14.958 -11.428 1.00 43.13 H new ATOM 0 HD2 PHE A 6 7.411 -13.849 -10.853 1.00 13.40 H new ATOM 0 HE1 PHE A 6 3.770 -15.310 -13.822 1.00 24.15 H new ATOM 0 HE2 PHE A 6 7.846 -14.200 -13.245 1.00 53.33 H new ATOM 0 HZ PHE A 6 6.028 -14.936 -14.733 1.00 73.14 H new ATOM 83 N LYS A 7 2.581 -12.537 -7.312 1.00 52.30 N ATOM 84 CA LYS A 7 2.124 -12.541 -5.927 1.00 41.24 C ATOM 85 C LYS A 7 0.623 -12.799 -5.850 1.00 73.04 C ATOM 86 O LYS A 7 -0.169 -12.105 -6.487 1.00 73.01 O ATOM 87 CB LYS A 7 2.458 -11.207 -5.255 1.00 21.44 C ATOM 88 CG LYS A 7 3.944 -11.004 -5.012 1.00 14.11 C ATOM 89 CD LYS A 7 4.418 -11.765 -3.785 1.00 15.20 C ATOM 90 CE LYS A 7 5.784 -11.282 -3.323 1.00 13.32 C ATOM 91 NZ LYS A 7 6.889 -12.036 -3.976 1.00 50.02 N ATOM 0 H LYS A 7 2.193 -11.785 -7.881 1.00 52.30 H new ATOM 0 HA LYS A 7 2.640 -13.345 -5.402 1.00 41.24 H new ATOM 0 HB2 LYS A 7 2.085 -10.393 -5.877 1.00 21.44 H new ATOM 0 HB3 LYS A 7 1.931 -11.147 -4.303 1.00 21.44 H new ATOM 0 HG2 LYS A 7 4.505 -11.335 -5.886 1.00 14.11 H new ATOM 0 HG3 LYS A 7 4.151 -9.941 -4.885 1.00 14.11 H new ATOM 0 HD2 LYS A 7 3.696 -11.643 -2.978 1.00 15.20 H new ATOM 0 HD3 LYS A 7 4.465 -12.830 -4.012 1.00 15.20 H new ATOM 0 HE2 LYS A 7 5.888 -10.220 -3.546 1.00 13.32 H new ATOM 0 HE3 LYS A 7 5.861 -11.390 -2.241 1.00 13.32 H new ATOM 0 HZ1 LYS A 7 7.803 -11.677 -3.635 1.00 50.02 H new ATOM 0 HZ2 LYS A 7 6.805 -13.046 -3.743 1.00 50.02 H new ATOM 0 HZ3 LYS A 7 6.832 -11.912 -5.007 1.00 50.02 H new ATOM 105 N ALA A 8 0.239 -13.800 -5.066 1.00 34.53 N ATOM 106 CA ALA A 8 -1.168 -14.147 -4.903 1.00 62.30 C ATOM 107 C ALA A 8 -1.999 -12.919 -4.548 1.00 43.00 C ATOM 108 O ALA A 8 -1.527 -12.016 -3.857 1.00 5.12 O ATOM 109 CB ALA A 8 -1.327 -15.221 -3.836 1.00 43.34 C ATOM 0 H ALA A 8 0.882 -14.386 -4.533 1.00 34.53 H new ATOM 0 HA ALA A 8 -1.532 -14.538 -5.853 1.00 62.30 H new ATOM 0 HB1 ALA A 8 -2.382 -15.470 -3.725 1.00 43.34 H new ATOM 0 HB2 ALA A 8 -0.773 -16.112 -4.131 1.00 43.34 H new ATOM 0 HB3 ALA A 8 -0.940 -14.851 -2.887 1.00 43.34 H new ATOM 115 N CYS A 9 -3.238 -12.891 -5.026 1.00 13.33 N ATOM 116 CA CYS A 9 -4.135 -11.773 -4.760 1.00 54.31 C ATOM 117 C CYS A 9 -5.518 -12.032 -5.353 1.00 3.25 C ATOM 118 O CYS A 9 -5.773 -13.095 -5.916 1.00 51.24 O ATOM 119 CB CYS A 9 -3.556 -10.479 -5.336 1.00 11.12 C ATOM 120 SG CYS A 9 -2.928 -10.638 -7.038 1.00 70.54 S ATOM 0 H CYS A 9 -3.644 -13.630 -5.600 1.00 13.33 H new ATOM 0 HA CYS A 9 -4.235 -11.669 -3.680 1.00 54.31 H new ATOM 0 HB2 CYS A 9 -4.326 -9.708 -5.315 1.00 11.12 H new ATOM 0 HB3 CYS A 9 -2.746 -10.138 -4.692 1.00 11.12 H new ATOM 125 N ASN A 10 -6.405 -11.052 -5.220 1.00 14.51 N ATOM 126 CA ASN A 10 -7.762 -11.173 -5.742 1.00 21.14 C ATOM 127 C ASN A 10 -8.055 -10.073 -6.758 1.00 24.34 C ATOM 128 O ASN A 10 -7.639 -8.925 -6.603 1.00 53.42 O ATOM 129 CB ASN A 10 -8.777 -11.111 -4.599 1.00 15.21 C ATOM 130 CG ASN A 10 -8.811 -9.751 -3.929 1.00 53.30 C ATOM 131 OD1 ASN A 10 -7.841 -8.995 -3.983 1.00 63.33 O ATOM 132 ND2 ASN A 10 -9.932 -9.433 -3.292 1.00 55.44 N ATOM 0 H ASN A 10 -6.209 -10.165 -4.755 1.00 14.51 H new ATOM 0 HA ASN A 10 -7.847 -12.137 -6.243 1.00 21.14 H new ATOM 0 HB2 ASN A 10 -9.769 -11.348 -4.984 1.00 15.21 H new ATOM 0 HB3 ASN A 10 -8.533 -11.872 -3.858 1.00 15.21 H new ATOM 0 HD21 ASN A 10 -10.013 -8.531 -2.822 1.00 55.44 H new ATOM 0 HD22 ASN A 10 -10.712 -10.090 -3.273 1.00 55.44 H new ATOM 139 N PRO A 11 -8.788 -10.431 -7.822 1.00 63.23 N ATOM 140 CA PRO A 11 -9.154 -9.489 -8.884 1.00 63.22 C ATOM 141 C PRO A 11 -10.166 -8.450 -8.414 1.00 5.01 C ATOM 142 O PRO A 11 -10.186 -7.322 -8.907 1.00 31.21 O ATOM 143 CB PRO A 11 -9.771 -10.388 -9.959 1.00 24.24 C ATOM 144 CG PRO A 11 -10.270 -11.579 -9.215 1.00 53.44 C ATOM 145 CD PRO A 11 -9.316 -11.783 -8.071 1.00 53.11 C ATOM 0 HA PRO A 11 -8.296 -8.913 -9.231 1.00 63.22 H new ATOM 0 HB2 PRO A 11 -10.581 -9.880 -10.483 1.00 24.24 H new ATOM 0 HB3 PRO A 11 -9.033 -10.671 -10.710 1.00 24.24 H new ATOM 0 HG2 PRO A 11 -11.285 -11.415 -8.852 1.00 53.44 H new ATOM 0 HG3 PRO A 11 -10.300 -12.457 -9.860 1.00 53.44 H new ATOM 0 HD2 PRO A 11 -9.822 -12.185 -7.193 1.00 53.11 H new ATOM 0 HD3 PRO A 11 -8.522 -12.483 -8.330 1.00 53.11 H new ATOM 153 N SER A 12 -11.003 -8.837 -7.457 1.00 53.02 N ATOM 154 CA SER A 12 -12.020 -7.939 -6.923 1.00 34.24 C ATOM 155 C SER A 12 -11.378 -6.740 -6.232 1.00 63.01 C ATOM 156 O SER A 12 -11.942 -5.647 -6.210 1.00 32.25 O ATOM 157 CB SER A 12 -12.923 -8.685 -5.938 1.00 71.43 C ATOM 158 OG SER A 12 -13.951 -9.384 -6.618 1.00 55.04 O ATOM 0 H SER A 12 -10.997 -9.766 -7.036 1.00 53.02 H new ATOM 0 HA SER A 12 -12.623 -7.577 -7.756 1.00 34.24 H new ATOM 0 HB2 SER A 12 -12.328 -9.386 -5.353 1.00 71.43 H new ATOM 0 HB3 SER A 12 -13.363 -7.977 -5.236 1.00 71.43 H new ATOM 0 HG SER A 12 -14.513 -9.854 -5.967 1.00 55.04 H new ATOM 164 N ASN A 13 -10.193 -6.954 -5.670 1.00 23.13 N ATOM 165 CA ASN A 13 -9.472 -5.892 -4.978 1.00 11.25 C ATOM 166 C ASN A 13 -8.011 -5.852 -5.414 1.00 3.11 C ATOM 167 O ASN A 13 -7.111 -5.674 -4.592 1.00 54.21 O ATOM 168 CB ASN A 13 -9.558 -6.091 -3.463 1.00 75.40 C ATOM 169 CG ASN A 13 -9.412 -4.790 -2.699 1.00 10.30 C ATOM 170 OD1 ASN A 13 -8.299 -4.338 -2.427 1.00 73.42 O ATOM 171 ND2 ASN A 13 -10.538 -4.180 -2.348 1.00 53.44 N ATOM 0 H ASN A 13 -9.712 -7.853 -5.680 1.00 23.13 H new ATOM 0 HA ASN A 13 -9.937 -4.942 -5.240 1.00 11.25 H new ATOM 0 HB2 ASN A 13 -10.515 -6.550 -3.214 1.00 75.40 H new ATOM 0 HB3 ASN A 13 -8.779 -6.785 -3.146 1.00 75.40 H new ATOM 0 HD21 ASN A 13 -10.502 -3.301 -1.832 1.00 53.44 H new ATOM 0 HD22 ASN A 13 -11.439 -4.591 -2.594 1.00 53.44 H new ATOM 178 N ASP A 14 -7.782 -6.018 -6.712 1.00 20.32 N ATOM 179 CA ASP A 14 -6.430 -6.000 -7.259 1.00 12.34 C ATOM 180 C ASP A 14 -5.666 -4.770 -6.778 1.00 15.32 C ATOM 181 O ASP A 14 -6.184 -3.654 -6.813 1.00 51.22 O ATOM 182 CB ASP A 14 -6.475 -6.022 -8.787 1.00 60.32 C ATOM 183 CG ASP A 14 -5.188 -5.519 -9.412 1.00 14.04 C ATOM 184 OD1 ASP A 14 -4.104 -5.874 -8.904 1.00 35.21 O ATOM 185 OD2 ASP A 14 -5.266 -4.769 -10.408 1.00 24.14 O ATOM 0 H ASP A 14 -8.515 -6.167 -7.405 1.00 20.32 H new ATOM 0 HA ASP A 14 -5.910 -6.890 -6.906 1.00 12.34 H new ATOM 0 HB2 ASP A 14 -6.667 -7.040 -9.127 1.00 60.32 H new ATOM 0 HB3 ASP A 14 -7.307 -5.408 -9.132 1.00 60.32 H new ATOM 190 N GLN A 15 -4.434 -4.983 -6.328 1.00 50.03 N ATOM 191 CA GLN A 15 -3.600 -3.891 -5.839 1.00 34.42 C ATOM 192 C GLN A 15 -2.136 -4.121 -6.198 1.00 72.32 C ATOM 193 O GLN A 15 -1.236 -3.775 -5.433 1.00 12.34 O ATOM 194 CB GLN A 15 -3.749 -3.748 -4.323 1.00 53.02 C ATOM 195 CG GLN A 15 -5.042 -3.068 -3.901 1.00 24.05 C ATOM 196 CD GLN A 15 -5.406 -3.353 -2.457 1.00 31.40 C ATOM 197 OE1 GLN A 15 -5.305 -4.489 -1.992 1.00 31.01 O ATOM 198 NE2 GLN A 15 -5.833 -2.321 -1.739 1.00 21.22 N ATOM 0 H GLN A 15 -3.991 -5.901 -6.292 1.00 50.03 H new ATOM 0 HA GLN A 15 -3.932 -2.970 -6.319 1.00 34.42 H new ATOM 0 HB2 GLN A 15 -3.702 -4.737 -3.867 1.00 53.02 H new ATOM 0 HB3 GLN A 15 -2.905 -3.178 -3.935 1.00 53.02 H new ATOM 0 HG2 GLN A 15 -4.945 -1.991 -4.042 1.00 24.05 H new ATOM 0 HG3 GLN A 15 -5.852 -3.402 -4.549 1.00 24.05 H new ATOM 0 HE21 GLN A 15 -5.901 -1.397 -2.165 1.00 21.22 H new ATOM 0 HE22 GLN A 15 -6.093 -2.452 -0.761 1.00 21.22 H new ATOM 207 N CYS A 16 -1.904 -4.708 -7.368 1.00 32.34 N ATOM 208 CA CYS A 16 -0.549 -4.986 -7.829 1.00 55.21 C ATOM 209 C CYS A 16 0.201 -3.690 -8.124 1.00 31.11 C ATOM 210 O CYS A 16 -0.385 -2.607 -8.127 1.00 31.13 O ATOM 211 CB CYS A 16 -0.585 -5.864 -9.082 1.00 2.24 C ATOM 212 SG CYS A 16 -1.447 -7.452 -8.852 1.00 60.11 S ATOM 0 H CYS A 16 -2.637 -5.000 -8.014 1.00 32.34 H new ATOM 0 HA CYS A 16 -0.023 -5.517 -7.036 1.00 55.21 H new ATOM 0 HB2 CYS A 16 -1.072 -5.312 -9.886 1.00 2.24 H new ATOM 0 HB3 CYS A 16 0.437 -6.061 -9.404 1.00 2.24 H new ATOM 217 N CYS A 17 1.501 -3.809 -8.372 1.00 31.21 N ATOM 218 CA CYS A 17 2.333 -2.649 -8.668 1.00 32.22 C ATOM 219 C CYS A 17 2.143 -2.198 -10.113 1.00 55.20 C ATOM 220 O CYS A 17 2.884 -2.608 -11.006 1.00 41.23 O ATOM 221 CB CYS A 17 3.806 -2.974 -8.413 1.00 41.40 C ATOM 222 SG CYS A 17 4.208 -3.280 -6.663 1.00 2.52 S ATOM 0 H CYS A 17 2.001 -4.698 -8.374 1.00 31.21 H new ATOM 0 HA CYS A 17 2.028 -1.836 -8.009 1.00 32.22 H new ATOM 0 HB2 CYS A 17 4.079 -3.853 -8.997 1.00 41.40 H new ATOM 0 HB3 CYS A 17 4.417 -2.148 -8.776 1.00 41.40 H new ATOM 227 N LYS A 18 1.144 -1.350 -10.336 1.00 33.34 N ATOM 228 CA LYS A 18 0.855 -0.841 -11.671 1.00 2.31 C ATOM 229 C LYS A 18 2.114 -0.277 -12.322 1.00 22.10 C ATOM 230 O LYS A 18 2.284 -0.356 -13.539 1.00 20.45 O ATOM 231 CB LYS A 18 -0.225 0.241 -11.604 1.00 12.11 C ATOM 232 CG LYS A 18 -1.550 -0.256 -11.053 1.00 34.12 C ATOM 233 CD LYS A 18 -2.363 -0.974 -12.117 1.00 50.24 C ATOM 234 CE LYS A 18 -3.224 -0.003 -12.911 1.00 3.52 C ATOM 235 NZ LYS A 18 -4.375 -0.686 -13.562 1.00 33.22 N ATOM 0 H LYS A 18 0.521 -1.001 -9.608 1.00 33.34 H new ATOM 0 HA LYS A 18 0.493 -1.670 -12.278 1.00 2.31 H new ATOM 0 HB2 LYS A 18 0.133 1.062 -10.982 1.00 12.11 H new ATOM 0 HB3 LYS A 18 -0.385 0.645 -12.604 1.00 12.11 H new ATOM 0 HG2 LYS A 18 -1.367 -0.931 -10.217 1.00 34.12 H new ATOM 0 HG3 LYS A 18 -2.122 0.586 -10.664 1.00 34.12 H new ATOM 0 HD2 LYS A 18 -1.692 -1.504 -12.793 1.00 50.24 H new ATOM 0 HD3 LYS A 18 -2.998 -1.724 -11.646 1.00 50.24 H new ATOM 0 HE2 LYS A 18 -3.594 0.780 -12.248 1.00 3.52 H new ATOM 0 HE3 LYS A 18 -2.614 0.485 -13.671 1.00 3.52 H new ATOM 0 HZ1 LYS A 18 -4.937 0.010 -14.093 1.00 33.22 H new ATOM 0 HZ2 LYS A 18 -4.022 -1.416 -14.214 1.00 33.22 H new ATOM 0 HZ3 LYS A 18 -4.972 -1.130 -12.835 1.00 33.22 H new ATOM 249 N SER A 19 2.995 0.291 -11.504 1.00 34.32 N ATOM 250 CA SER A 19 4.237 0.870 -12.001 1.00 23.51 C ATOM 251 C SER A 19 5.020 -0.149 -12.824 1.00 21.22 C ATOM 252 O SER A 19 5.669 0.200 -13.810 1.00 32.20 O ATOM 253 CB SER A 19 5.094 1.368 -10.836 1.00 24.33 C ATOM 254 OG SER A 19 5.468 0.299 -9.984 1.00 34.24 O ATOM 0 H SER A 19 2.871 0.362 -10.494 1.00 34.32 H new ATOM 0 HA SER A 19 3.985 1.713 -12.644 1.00 23.51 H new ATOM 0 HB2 SER A 19 5.987 1.859 -11.222 1.00 24.33 H new ATOM 0 HB3 SER A 19 4.540 2.114 -10.266 1.00 24.33 H new ATOM 0 HG SER A 19 6.016 0.643 -9.248 1.00 34.24 H new ATOM 260 N SER A 20 4.954 -1.411 -12.410 1.00 50.34 N ATOM 261 CA SER A 20 5.659 -2.481 -13.106 1.00 1.01 C ATOM 262 C SER A 20 4.722 -3.221 -14.056 1.00 44.22 C ATOM 263 O SER A 20 4.970 -4.370 -14.422 1.00 21.02 O ATOM 264 CB SER A 20 6.261 -3.462 -12.099 1.00 24.44 C ATOM 265 OG SER A 20 7.606 -3.127 -11.801 1.00 72.44 O ATOM 0 H SER A 20 4.420 -1.717 -11.597 1.00 50.34 H new ATOM 0 HA SER A 20 6.462 -2.033 -13.691 1.00 1.01 H new ATOM 0 HB2 SER A 20 5.670 -3.456 -11.183 1.00 24.44 H new ATOM 0 HB3 SER A 20 6.216 -4.474 -12.501 1.00 24.44 H new ATOM 0 HG SER A 20 7.967 -3.768 -11.154 1.00 72.44 H new ATOM 271 N LYS A 21 3.644 -2.553 -14.453 1.00 24.11 N ATOM 272 CA LYS A 21 2.669 -3.144 -15.362 1.00 22.13 C ATOM 273 C LYS A 21 2.241 -4.525 -14.876 1.00 74.25 C ATOM 274 O LYS A 21 2.424 -5.524 -15.574 1.00 15.11 O ATOM 275 CB LYS A 21 3.253 -3.246 -16.773 1.00 13.12 C ATOM 276 CG LYS A 21 2.211 -3.126 -17.872 1.00 20.43 C ATOM 277 CD LYS A 21 1.472 -4.437 -18.085 1.00 23.13 C ATOM 278 CE LYS A 21 0.234 -4.528 -17.206 1.00 62.20 C ATOM 279 NZ LYS A 21 -1.017 -4.335 -17.989 1.00 74.25 N ATOM 0 H LYS A 21 3.423 -1.601 -14.159 1.00 24.11 H new ATOM 0 HA LYS A 21 1.791 -2.498 -15.385 1.00 22.13 H new ATOM 0 HB2 LYS A 21 4.000 -2.464 -16.905 1.00 13.12 H new ATOM 0 HB3 LYS A 21 3.769 -4.201 -16.876 1.00 13.12 H new ATOM 0 HG2 LYS A 21 1.498 -2.343 -17.615 1.00 20.43 H new ATOM 0 HG3 LYS A 21 2.694 -2.824 -18.801 1.00 20.43 H new ATOM 0 HD2 LYS A 21 1.183 -4.527 -19.132 1.00 23.13 H new ATOM 0 HD3 LYS A 21 2.138 -5.271 -17.865 1.00 23.13 H new ATOM 0 HE2 LYS A 21 0.208 -5.500 -16.714 1.00 62.20 H new ATOM 0 HE3 LYS A 21 0.290 -3.775 -16.420 1.00 62.20 H new ATOM 0 HZ1 LYS A 21 -1.838 -4.404 -17.354 1.00 74.25 H new ATOM 0 HZ2 LYS A 21 -1.004 -3.397 -18.438 1.00 74.25 H new ATOM 0 HZ3 LYS A 21 -1.084 -5.069 -18.723 1.00 74.25 H new ATOM 293 N LEU A 22 1.669 -4.575 -13.679 1.00 35.14 N ATOM 294 CA LEU A 22 1.212 -5.834 -13.101 1.00 31.34 C ATOM 295 C LEU A 22 -0.268 -5.763 -12.739 1.00 53.35 C ATOM 296 O LEU A 22 -0.745 -4.749 -12.230 1.00 14.25 O ATOM 297 CB LEU A 22 2.036 -6.176 -11.858 1.00 32.30 C ATOM 298 CG LEU A 22 3.547 -6.283 -12.063 1.00 63.43 C ATOM 299 CD1 LEU A 22 4.290 -5.768 -10.840 1.00 70.13 C ATOM 300 CD2 LEU A 22 3.944 -7.721 -12.364 1.00 61.40 C ATOM 0 H LEU A 22 1.510 -3.758 -13.089 1.00 35.14 H new ATOM 0 HA LEU A 22 1.347 -6.617 -13.847 1.00 31.34 H new ATOM 0 HB2 LEU A 22 1.845 -5.416 -11.100 1.00 32.30 H new ATOM 0 HB3 LEU A 22 1.676 -7.124 -11.457 1.00 32.30 H new ATOM 0 HG LEU A 22 3.823 -5.664 -12.917 1.00 63.43 H new ATOM 0 HD11 LEU A 22 5.364 -5.852 -11.005 1.00 70.13 H new ATOM 0 HD12 LEU A 22 4.030 -4.723 -10.669 1.00 70.13 H new ATOM 0 HD13 LEU A 22 4.009 -6.359 -9.968 1.00 70.13 H new ATOM 0 HD21 LEU A 22 5.023 -7.778 -12.507 1.00 61.40 H new ATOM 0 HD22 LEU A 22 3.654 -8.361 -11.530 1.00 61.40 H new ATOM 0 HD23 LEU A 22 3.440 -8.056 -13.271 1.00 61.40 H new ATOM 312 N VAL A 23 -0.990 -6.847 -13.005 1.00 52.34 N ATOM 313 CA VAL A 23 -2.416 -6.908 -12.705 1.00 63.45 C ATOM 314 C VAL A 23 -2.822 -8.306 -12.251 1.00 3.21 C ATOM 315 O VAL A 23 -2.392 -9.307 -12.825 1.00 4.22 O ATOM 316 CB VAL A 23 -3.264 -6.511 -13.928 1.00 72.51 C ATOM 317 CG1 VAL A 23 -4.747 -6.587 -13.597 1.00 22.23 C ATOM 318 CG2 VAL A 23 -2.887 -5.118 -14.408 1.00 53.00 C ATOM 0 H VAL A 23 -0.611 -7.695 -13.427 1.00 52.34 H new ATOM 0 HA VAL A 23 -2.601 -6.199 -11.898 1.00 63.45 H new ATOM 0 HB VAL A 23 -3.060 -7.216 -14.734 1.00 72.51 H new ATOM 0 HG11 VAL A 23 -5.330 -6.303 -14.473 1.00 22.23 H new ATOM 0 HG12 VAL A 23 -5.003 -7.606 -13.305 1.00 22.23 H new ATOM 0 HG13 VAL A 23 -4.972 -5.907 -12.775 1.00 22.23 H new ATOM 0 HG21 VAL A 23 -3.496 -4.854 -15.273 1.00 53.00 H new ATOM 0 HG22 VAL A 23 -3.061 -4.398 -13.608 1.00 53.00 H new ATOM 0 HG23 VAL A 23 -1.834 -5.102 -14.688 1.00 53.00 H new ATOM 328 N CYS A 24 -3.653 -8.367 -11.216 1.00 73.13 N ATOM 329 CA CYS A 24 -4.119 -9.642 -10.683 1.00 42.42 C ATOM 330 C CYS A 24 -5.181 -10.255 -11.590 1.00 72.35 C ATOM 331 O CYS A 24 -6.292 -9.737 -11.701 1.00 74.40 O ATOM 332 CB CYS A 24 -4.683 -9.453 -9.274 1.00 32.13 C ATOM 333 SG CYS A 24 -4.529 -10.923 -8.208 1.00 40.33 S ATOM 0 H CYS A 24 -4.018 -7.548 -10.729 1.00 73.13 H new ATOM 0 HA CYS A 24 -3.268 -10.322 -10.639 1.00 42.42 H new ATOM 0 HB2 CYS A 24 -4.170 -8.617 -8.798 1.00 32.13 H new ATOM 0 HB3 CYS A 24 -5.736 -9.180 -9.349 1.00 32.13 H new ATOM 338 N SER A 25 -4.831 -11.362 -12.238 1.00 31.34 N ATOM 339 CA SER A 25 -5.753 -12.045 -13.138 1.00 64.30 C ATOM 340 C SER A 25 -6.832 -12.784 -12.353 1.00 20.12 C ATOM 341 O SER A 25 -6.603 -13.227 -11.227 1.00 2.40 O ATOM 342 CB SER A 25 -4.992 -13.028 -14.031 1.00 34.03 C ATOM 343 OG SER A 25 -5.631 -13.174 -15.287 1.00 61.33 O ATOM 0 H SER A 25 -3.916 -11.805 -12.156 1.00 31.34 H new ATOM 0 HA SER A 25 -6.235 -11.294 -13.764 1.00 64.30 H new ATOM 0 HB2 SER A 25 -3.971 -12.676 -14.177 1.00 34.03 H new ATOM 0 HB3 SER A 25 -4.927 -13.998 -13.537 1.00 34.03 H new ATOM 0 HG SER A 25 -5.125 -13.805 -15.840 1.00 61.33 H new ATOM 349 N ARG A 26 -8.009 -12.913 -12.955 1.00 74.45 N ATOM 350 CA ARG A 26 -9.125 -13.597 -12.313 1.00 74.22 C ATOM 351 C ARG A 26 -8.945 -15.111 -12.377 1.00 22.01 C ATOM 352 O ARG A 26 -9.447 -15.844 -11.525 1.00 13.24 O ATOM 353 CB ARG A 26 -10.445 -13.202 -12.979 1.00 42.20 C ATOM 354 CG ARG A 26 -10.576 -11.709 -13.233 1.00 4.14 C ATOM 355 CD ARG A 26 -11.844 -11.384 -14.006 1.00 32.24 C ATOM 356 NE ARG A 26 -12.193 -9.969 -13.916 1.00 44.21 N ATOM 357 CZ ARG A 26 -13.194 -9.414 -14.590 1.00 71.40 C ATOM 358 NH1 ARG A 26 -13.942 -10.152 -15.398 1.00 74.43 N ATOM 359 NH2 ARG A 26 -13.449 -8.119 -14.456 1.00 31.13 N ATOM 0 H ARG A 26 -8.215 -12.553 -13.887 1.00 74.45 H new ATOM 0 HA ARG A 26 -9.149 -13.295 -11.266 1.00 74.22 H new ATOM 0 HB2 ARG A 26 -10.537 -13.733 -13.927 1.00 42.20 H new ATOM 0 HB3 ARG A 26 -11.272 -13.529 -12.349 1.00 42.20 H new ATOM 0 HG2 ARG A 26 -10.582 -11.176 -12.282 1.00 4.14 H new ATOM 0 HG3 ARG A 26 -9.708 -11.356 -13.791 1.00 4.14 H new ATOM 0 HD2 ARG A 26 -11.711 -11.659 -15.052 1.00 32.24 H new ATOM 0 HD3 ARG A 26 -12.667 -11.986 -13.621 1.00 32.24 H new ATOM 0 HE ARG A 26 -11.637 -9.374 -13.302 1.00 44.21 H new ATOM 0 HH11 ARG A 26 -13.749 -11.148 -15.503 1.00 74.43 H new ATOM 0 HH12 ARG A 26 -14.710 -9.724 -15.915 1.00 74.43 H new ATOM 0 HH21 ARG A 26 -12.876 -7.548 -13.835 1.00 31.13 H new ATOM 0 HH22 ARG A 26 -14.218 -7.694 -14.974 1.00 31.13 H new ATOM 373 N LYS A 27 -8.224 -15.573 -13.393 1.00 75.42 N ATOM 374 CA LYS A 27 -7.976 -16.999 -13.569 1.00 70.42 C ATOM 375 C LYS A 27 -6.698 -17.422 -12.851 1.00 51.45 C ATOM 376 O LYS A 27 -6.637 -18.494 -12.250 1.00 24.43 O ATOM 377 CB LYS A 27 -7.874 -17.340 -15.058 1.00 30.33 C ATOM 378 CG LYS A 27 -8.086 -18.814 -15.360 1.00 44.41 C ATOM 379 CD LYS A 27 -8.016 -19.092 -16.852 1.00 65.31 C ATOM 380 CE LYS A 27 -6.577 -19.235 -17.326 1.00 32.55 C ATOM 381 NZ LYS A 27 -6.466 -19.118 -18.806 1.00 11.22 N ATOM 0 H LYS A 27 -7.801 -14.980 -14.107 1.00 75.42 H new ATOM 0 HA LYS A 27 -8.814 -17.544 -13.134 1.00 70.42 H new ATOM 0 HB2 LYS A 27 -8.612 -16.755 -15.608 1.00 30.33 H new ATOM 0 HB3 LYS A 27 -6.892 -17.040 -15.425 1.00 30.33 H new ATOM 0 HG2 LYS A 27 -7.330 -19.405 -14.843 1.00 44.41 H new ATOM 0 HG3 LYS A 27 -9.056 -19.130 -14.975 1.00 44.41 H new ATOM 0 HD2 LYS A 27 -8.567 -20.004 -17.079 1.00 65.31 H new ATOM 0 HD3 LYS A 27 -8.501 -18.282 -17.397 1.00 65.31 H new ATOM 0 HE2 LYS A 27 -5.961 -18.469 -16.854 1.00 32.55 H new ATOM 0 HE3 LYS A 27 -6.184 -20.201 -17.008 1.00 32.55 H new ATOM 0 HZ1 LYS A 27 -5.470 -19.221 -19.089 1.00 11.22 H new ATOM 0 HZ2 LYS A 27 -7.033 -19.864 -19.257 1.00 11.22 H new ATOM 0 HZ3 LYS A 27 -6.817 -18.187 -19.108 1.00 11.22 H new ATOM 395 N THR A 28 -5.679 -16.571 -12.917 1.00 43.33 N ATOM 396 CA THR A 28 -4.403 -16.855 -12.274 1.00 25.53 C ATOM 397 C THR A 28 -4.423 -16.445 -10.806 1.00 35.33 C ATOM 398 O THR A 28 -3.759 -17.059 -9.971 1.00 2.24 O ATOM 399 CB THR A 28 -3.242 -16.130 -12.981 1.00 73.11 C ATOM 400 OG1 THR A 28 -3.106 -14.802 -12.463 1.00 22.34 O ATOM 401 CG2 THR A 28 -3.476 -16.072 -14.483 1.00 52.22 C ATOM 0 H THR A 28 -5.713 -15.679 -13.410 1.00 43.33 H new ATOM 0 HA THR A 28 -4.247 -17.931 -12.346 1.00 25.53 H new ATOM 0 HB THR A 28 -2.325 -16.689 -12.793 1.00 73.11 H new ATOM 0 HG1 THR A 28 -2.295 -14.746 -11.915 1.00 22.34 H new ATOM 0 HG21 THR A 28 -2.644 -15.556 -14.961 1.00 52.22 H new ATOM 0 HG22 THR A 28 -3.551 -17.085 -14.879 1.00 52.22 H new ATOM 0 HG23 THR A 28 -4.402 -15.534 -14.686 1.00 52.22 H new ATOM 409 N ARG A 29 -5.191 -15.405 -10.498 1.00 32.14 N ATOM 410 CA ARG A 29 -5.298 -14.913 -9.129 1.00 60.04 C ATOM 411 C ARG A 29 -3.941 -14.443 -8.613 1.00 52.34 C ATOM 412 O ARG A 29 -3.649 -14.547 -7.422 1.00 53.20 O ATOM 413 CB ARG A 29 -5.853 -16.006 -8.214 1.00 11.42 C ATOM 414 CG ARG A 29 -7.359 -16.183 -8.321 1.00 62.42 C ATOM 415 CD ARG A 29 -7.926 -16.885 -7.097 1.00 4.11 C ATOM 416 NE ARG A 29 -8.276 -15.941 -6.039 1.00 21.54 N ATOM 417 CZ ARG A 29 -9.286 -15.083 -6.124 1.00 40.12 C ATOM 418 NH1 ARG A 29 -10.042 -15.050 -7.213 1.00 44.41 N ATOM 419 NH2 ARG A 29 -9.542 -14.256 -5.119 1.00 12.32 N ATOM 0 H ARG A 29 -5.748 -14.887 -11.177 1.00 32.14 H new ATOM 0 HA ARG A 29 -5.982 -14.064 -9.126 1.00 60.04 H new ATOM 0 HB2 ARG A 29 -5.367 -16.951 -8.455 1.00 11.42 H new ATOM 0 HB3 ARG A 29 -5.596 -15.769 -7.182 1.00 11.42 H new ATOM 0 HG2 ARG A 29 -7.834 -15.208 -8.435 1.00 62.42 H new ATOM 0 HG3 ARG A 29 -7.596 -16.760 -9.215 1.00 62.42 H new ATOM 0 HD2 ARG A 29 -8.811 -17.454 -7.383 1.00 4.11 H new ATOM 0 HD3 ARG A 29 -7.196 -17.600 -6.718 1.00 4.11 H new ATOM 0 HE ARG A 29 -7.714 -15.941 -5.188 1.00 21.54 H new ATOM 0 HH11 ARG A 29 -9.848 -15.685 -7.988 1.00 44.41 H new ATOM 0 HH12 ARG A 29 -10.817 -14.390 -7.276 1.00 44.41 H new ATOM 0 HH21 ARG A 29 -8.963 -14.279 -4.280 1.00 12.32 H new ATOM 0 HH22 ARG A 29 -10.318 -13.597 -5.185 1.00 12.32 H new ATOM 433 N TRP A 30 -3.117 -13.926 -9.518 1.00 30.43 N ATOM 434 CA TRP A 30 -1.791 -13.441 -9.154 1.00 3.23 C ATOM 435 C TRP A 30 -1.319 -12.365 -10.126 1.00 71.31 C ATOM 436 O TRP A 30 -1.693 -12.368 -11.299 1.00 40.13 O ATOM 437 CB TRP A 30 -0.790 -14.598 -9.129 1.00 55.31 C ATOM 438 CG TRP A 30 -0.325 -15.009 -10.493 1.00 22.31 C ATOM 439 CD1 TRP A 30 0.341 -14.235 -11.400 1.00 30.30 C ATOM 440 CD2 TRP A 30 -0.492 -16.293 -11.104 1.00 61.22 C ATOM 441 NE1 TRP A 30 0.598 -14.961 -12.538 1.00 52.34 N ATOM 442 CE2 TRP A 30 0.098 -16.226 -12.382 1.00 32.33 C ATOM 443 CE3 TRP A 30 -1.080 -17.493 -10.696 1.00 73.21 C ATOM 444 CZ2 TRP A 30 0.114 -17.313 -13.252 1.00 35.12 C ATOM 445 CZ3 TRP A 30 -1.064 -18.571 -11.561 1.00 11.10 C ATOM 446 CH2 TRP A 30 -0.470 -18.476 -12.826 1.00 41.54 C ATOM 0 H TRP A 30 -3.344 -13.832 -10.508 1.00 30.43 H new ATOM 0 HA TRP A 30 -1.853 -13.003 -8.158 1.00 3.23 H new ATOM 0 HB2 TRP A 30 0.074 -14.309 -8.530 1.00 55.31 H new ATOM 0 HB3 TRP A 30 -1.248 -15.455 -8.635 1.00 55.31 H new ATOM 0 HD1 TRP A 30 0.624 -13.204 -11.246 1.00 30.30 H new ATOM 0 HE1 TRP A 30 1.083 -14.614 -13.365 1.00 52.34 H new ATOM 0 HE3 TRP A 30 -1.539 -17.577 -9.722 1.00 73.21 H new ATOM 0 HZ2 TRP A 30 0.571 -17.241 -14.228 1.00 35.12 H new ATOM 0 HZ3 TRP A 30 -1.517 -19.503 -11.256 1.00 11.10 H new ATOM 0 HH2 TRP A 30 -0.473 -19.337 -13.478 1.00 41.54 H new ATOM 457 N CYS A 31 -0.496 -11.447 -9.632 1.00 1.42 N ATOM 458 CA CYS A 31 0.027 -10.364 -10.457 1.00 20.51 C ATOM 459 C CYS A 31 0.909 -10.911 -11.576 1.00 74.02 C ATOM 460 O CYS A 31 1.988 -11.449 -11.326 1.00 15.31 O ATOM 461 CB CYS A 31 0.825 -9.381 -9.599 1.00 12.42 C ATOM 462 SG CYS A 31 -0.084 -8.749 -8.152 1.00 33.10 S ATOM 0 H CYS A 31 -0.176 -11.431 -8.664 1.00 1.42 H new ATOM 0 HA CYS A 31 -0.818 -9.842 -10.906 1.00 20.51 H new ATOM 0 HB2 CYS A 31 1.736 -9.871 -9.256 1.00 12.42 H new ATOM 0 HB3 CYS A 31 1.130 -8.538 -10.219 1.00 12.42 H new ATOM 467 N LYS A 32 0.442 -10.769 -12.812 1.00 73.41 N ATOM 468 CA LYS A 32 1.186 -11.247 -13.971 1.00 44.42 C ATOM 469 C LYS A 32 1.811 -10.082 -14.733 1.00 64.43 C ATOM 470 O LYS A 32 1.271 -8.976 -14.747 1.00 62.44 O ATOM 471 CB LYS A 32 0.268 -12.044 -14.900 1.00 41.23 C ATOM 472 CG LYS A 32 -0.672 -11.175 -15.719 1.00 23.34 C ATOM 473 CD LYS A 32 -1.898 -11.951 -16.168 1.00 73.24 C ATOM 474 CE LYS A 32 -2.397 -11.470 -17.522 1.00 44.15 C ATOM 475 NZ LYS A 32 -3.169 -12.524 -18.236 1.00 32.21 N ATOM 0 H LYS A 32 -0.449 -10.326 -13.037 1.00 73.41 H new ATOM 0 HA LYS A 32 1.985 -11.898 -13.616 1.00 44.42 H new ATOM 0 HB2 LYS A 32 0.879 -12.641 -15.577 1.00 41.23 H new ATOM 0 HB3 LYS A 32 -0.321 -12.741 -14.304 1.00 41.23 H new ATOM 0 HG2 LYS A 32 -0.982 -10.314 -15.127 1.00 23.34 H new ATOM 0 HG3 LYS A 32 -0.145 -10.789 -16.591 1.00 23.34 H new ATOM 0 HD2 LYS A 32 -1.658 -13.013 -16.224 1.00 73.24 H new ATOM 0 HD3 LYS A 32 -2.690 -11.842 -15.427 1.00 73.24 H new ATOM 0 HE2 LYS A 32 -3.025 -10.590 -17.386 1.00 44.15 H new ATOM 0 HE3 LYS A 32 -1.548 -11.164 -18.134 1.00 44.15 H new ATOM 0 HZ1 LYS A 32 -3.491 -12.157 -19.154 1.00 32.21 H new ATOM 0 HZ2 LYS A 32 -2.562 -13.355 -18.389 1.00 32.21 H new ATOM 0 HZ3 LYS A 32 -3.993 -12.798 -17.664 1.00 32.21 H new ATOM 489 N TRP A 33 2.950 -10.339 -15.366 1.00 63.41 N ATOM 490 CA TRP A 33 3.648 -9.312 -16.132 1.00 35.22 C ATOM 491 C TRP A 33 3.130 -9.256 -17.565 1.00 20.21 C ATOM 492 O TRP A 33 3.362 -10.172 -18.353 1.00 61.13 O ATOM 493 CB TRP A 33 5.153 -9.580 -16.130 1.00 65.13 C ATOM 494 CG TRP A 33 5.979 -8.333 -16.225 1.00 12.40 C ATOM 495 CD1 TRP A 33 5.574 -7.116 -16.696 1.00 23.13 C ATOM 496 CD2 TRP A 33 7.350 -8.181 -15.841 1.00 13.10 C ATOM 497 NE1 TRP A 33 6.611 -6.217 -16.628 1.00 24.24 N ATOM 498 CE2 TRP A 33 7.711 -6.845 -16.106 1.00 22.40 C ATOM 499 CE3 TRP A 33 8.306 -9.042 -15.297 1.00 63.33 C ATOM 500 CZ2 TRP A 33 8.988 -6.355 -15.846 1.00 50.33 C ATOM 501 CZ3 TRP A 33 9.573 -8.554 -15.040 1.00 42.25 C ATOM 502 CH2 TRP A 33 9.905 -7.220 -15.314 1.00 72.11 C ATOM 0 H TRP A 33 3.410 -11.249 -15.364 1.00 63.41 H new ATOM 0 HA TRP A 33 3.458 -8.349 -15.659 1.00 35.22 H new ATOM 0 HB2 TRP A 33 5.418 -10.114 -15.218 1.00 65.13 H new ATOM 0 HB3 TRP A 33 5.399 -10.235 -16.966 1.00 65.13 H new ATOM 0 HD1 TRP A 33 4.584 -6.893 -17.067 1.00 23.13 H new ATOM 0 HE1 TRP A 33 6.569 -5.240 -16.919 1.00 24.24 H new ATOM 0 HE3 TRP A 33 8.059 -10.071 -15.081 1.00 63.33 H new ATOM 0 HZ2 TRP A 33 9.246 -5.328 -16.057 1.00 50.33 H new ATOM 0 HZ3 TRP A 33 10.320 -9.212 -14.621 1.00 42.25 H new ATOM 0 HH2 TRP A 33 10.904 -6.868 -15.101 1.00 72.11 H new ATOM 513 N GLN A 34 2.429 -8.176 -17.895 1.00 32.35 N ATOM 514 CA GLN A 34 1.879 -8.003 -19.234 1.00 14.14 C ATOM 515 C GLN A 34 2.792 -7.130 -20.088 1.00 74.15 C ATOM 516 O GLN A 34 3.478 -6.245 -19.576 1.00 72.23 O ATOM 517 CB GLN A 34 0.483 -7.381 -19.158 1.00 2.21 C ATOM 518 CG GLN A 34 -0.641 -8.380 -19.376 1.00 72.31 C ATOM 519 CD GLN A 34 -0.569 -9.053 -20.733 1.00 21.14 C ATOM 520 OE1 GLN A 34 -0.586 -10.280 -20.831 1.00 73.45 O ATOM 521 NE2 GLN A 34 -0.487 -8.251 -21.788 1.00 33.21 N ATOM 0 H GLN A 34 2.229 -7.408 -17.254 1.00 32.35 H new ATOM 0 HA GLN A 34 1.806 -8.986 -19.700 1.00 14.14 H new ATOM 0 HB2 GLN A 34 0.356 -6.911 -18.183 1.00 2.21 H new ATOM 0 HB3 GLN A 34 0.405 -6.591 -19.905 1.00 2.21 H new ATOM 0 HG2 GLN A 34 -0.603 -9.140 -18.595 1.00 72.31 H new ATOM 0 HG3 GLN A 34 -1.599 -7.870 -19.278 1.00 72.31 H new ATOM 0 HE21 GLN A 34 -0.476 -7.239 -21.660 1.00 33.21 H new ATOM 0 HE22 GLN A 34 -0.435 -8.647 -22.727 1.00 33.21 H new ATOM 530 N ILE A 35 2.795 -7.386 -21.392 1.00 51.44 N ATOM 531 CA ILE A 35 3.623 -6.622 -22.318 1.00 22.43 C ATOM 532 C ILE A 35 2.836 -5.476 -22.943 1.00 11.11 C ATOM 533 O ILE A 35 1.648 -5.302 -22.669 1.00 4.24 O ATOM 534 CB ILE A 35 4.185 -7.516 -23.439 1.00 74.31 C ATOM 535 CG1 ILE A 35 3.043 -8.119 -24.261 1.00 0.24 C ATOM 536 CG2 ILE A 35 5.060 -8.614 -22.853 1.00 73.32 C ATOM 537 CD1 ILE A 35 3.513 -8.879 -25.481 1.00 73.01 C ATOM 0 H ILE A 35 2.234 -8.116 -21.831 1.00 51.44 H new ATOM 0 HA ILE A 35 4.452 -6.216 -21.738 1.00 22.43 H new ATOM 0 HB ILE A 35 4.799 -6.903 -24.099 1.00 74.31 H new ATOM 0 HG12 ILE A 35 2.464 -8.789 -23.626 1.00 0.24 H new ATOM 0 HG13 ILE A 35 2.372 -7.320 -24.577 1.00 0.24 H new ATOM 0 HG21 ILE A 35 5.450 -9.237 -23.658 1.00 73.32 H new ATOM 0 HG22 ILE A 35 5.890 -8.165 -22.307 1.00 73.32 H new ATOM 0 HG23 ILE A 35 4.468 -9.227 -22.173 1.00 73.32 H new ATOM 0 HD11 ILE A 35 2.651 -9.278 -26.015 1.00 73.01 H new ATOM 0 HD12 ILE A 35 4.067 -8.208 -26.137 1.00 73.01 H new ATOM 0 HD13 ILE A 35 4.160 -9.700 -25.171 1.00 73.01 H new