USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=6 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 10 ASN : amide:sc= -0.799 K(o=-0.96,f=-6.5!) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= -0.156 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.019 X(o=-0.019,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0631 K(o=-0.063,f=-2!) 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 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.00204) USER MOD Single : A 28 THR OG1 : rot 108:sc= -0.232 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 2.127 -1.966 -2.869 1.00 74.21 N ATOM 9 CA CYS A 2 1.545 -2.764 -3.942 1.00 44.43 C ATOM 10 C CYS A 2 2.081 -4.192 -3.910 1.00 44.02 C ATOM 11 O CYS A 2 3.058 -4.485 -3.219 1.00 31.20 O ATOM 12 CB CYS A 2 1.845 -2.125 -5.300 1.00 30.10 C ATOM 13 SG CYS A 2 3.618 -1.849 -5.617 1.00 15.22 S ATOM 0 HA CYS A 2 0.466 -2.797 -3.793 1.00 44.43 H new ATOM 0 HB2 CYS A 2 1.441 -2.762 -6.087 1.00 30.10 H new ATOM 0 HB3 CYS A 2 1.323 -1.170 -5.364 1.00 30.10 H new ATOM 18 N LEU A 3 1.437 -5.077 -4.663 1.00 14.24 N ATOM 19 CA LEU A 3 1.848 -6.475 -4.721 1.00 71.25 C ATOM 20 C LEU A 3 2.845 -6.702 -5.853 1.00 73.45 C ATOM 21 O LEU A 3 2.601 -6.316 -6.996 1.00 30.22 O ATOM 22 CB LEU A 3 0.628 -7.378 -4.912 1.00 22.42 C ATOM 23 CG LEU A 3 -0.543 -7.134 -3.960 1.00 30.15 C ATOM 24 CD1 LEU A 3 -1.857 -7.520 -4.620 1.00 34.00 C ATOM 25 CD2 LEU A 3 -0.347 -7.908 -2.664 1.00 75.20 C ATOM 0 H LEU A 3 0.628 -4.851 -5.242 1.00 14.24 H new ATOM 0 HA LEU A 3 2.333 -6.725 -3.778 1.00 71.25 H new ATOM 0 HB2 LEU A 3 0.270 -7.259 -5.935 1.00 22.42 H new ATOM 0 HB3 LEU A 3 0.948 -8.414 -4.805 1.00 22.42 H new ATOM 0 HG LEU A 3 -0.578 -6.071 -3.723 1.00 30.15 H new ATOM 0 HD11 LEU A 3 -2.679 -7.339 -3.927 1.00 34.00 H new ATOM 0 HD12 LEU A 3 -2.002 -6.921 -5.519 1.00 34.00 H new ATOM 0 HD13 LEU A 3 -1.833 -8.576 -4.887 1.00 34.00 H new ATOM 0 HD21 LEU A 3 -1.190 -7.722 -1.998 1.00 75.20 H new ATOM 0 HD22 LEU A 3 -0.285 -8.974 -2.883 1.00 75.20 H new ATOM 0 HD23 LEU A 3 0.575 -7.583 -2.182 1.00 75.20 H new ATOM 37 N GLY A 4 3.969 -7.334 -5.528 1.00 34.11 N ATOM 38 CA GLY A 4 4.984 -7.604 -6.528 1.00 64.04 C ATOM 39 C GLY A 4 4.474 -8.488 -7.649 1.00 22.31 C ATOM 40 O GLY A 4 3.269 -8.703 -7.779 1.00 33.12 O ATOM 0 H GLY A 4 4.194 -7.664 -4.589 1.00 34.11 H new ATOM 0 HA2 GLY A 4 5.338 -6.661 -6.945 1.00 64.04 H new ATOM 0 HA3 GLY A 4 5.840 -8.083 -6.052 1.00 64.04 H new ATOM 44 N ILE A 5 5.393 -9.001 -8.461 1.00 34.03 N ATOM 45 CA ILE A 5 5.028 -9.866 -9.576 1.00 23.11 C ATOM 46 C ILE A 5 4.877 -11.314 -9.122 1.00 15.13 C ATOM 47 O ILE A 5 5.570 -11.766 -8.210 1.00 40.14 O ATOM 48 CB ILE A 5 6.075 -9.801 -10.704 1.00 53.21 C ATOM 49 CG1 ILE A 5 5.616 -10.633 -11.903 1.00 50.04 C ATOM 50 CG2 ILE A 5 7.426 -10.286 -10.202 1.00 3.03 C ATOM 51 CD1 ILE A 5 6.518 -10.501 -13.111 1.00 32.13 C ATOM 0 H ILE A 5 6.395 -8.833 -8.367 1.00 34.03 H new ATOM 0 HA ILE A 5 4.072 -9.505 -9.956 1.00 23.11 H new ATOM 0 HB ILE A 5 6.180 -8.764 -11.023 1.00 53.21 H new ATOM 0 HG12 ILE A 5 5.566 -11.682 -11.610 1.00 50.04 H new ATOM 0 HG13 ILE A 5 4.606 -10.331 -12.179 1.00 50.04 H new ATOM 0 HG21 ILE A 5 8.155 -10.234 -11.011 1.00 3.03 H new ATOM 0 HG22 ILE A 5 7.755 -9.655 -9.376 1.00 3.03 H new ATOM 0 HG23 ILE A 5 7.338 -11.317 -9.859 1.00 3.03 H new ATOM 0 HD11 ILE A 5 6.132 -11.118 -13.923 1.00 32.13 H new ATOM 0 HD12 ILE A 5 6.549 -9.459 -13.430 1.00 32.13 H new ATOM 0 HD13 ILE A 5 7.524 -10.831 -12.852 1.00 32.13 H new ATOM 63 N PHE A 6 3.966 -12.037 -9.764 1.00 72.44 N ATOM 64 CA PHE A 6 3.723 -13.435 -9.427 1.00 61.35 C ATOM 65 C PHE A 6 3.344 -13.582 -7.957 1.00 23.34 C ATOM 66 O PHE A 6 3.798 -14.502 -7.275 1.00 44.13 O ATOM 67 CB PHE A 6 4.963 -14.278 -9.733 1.00 73.43 C ATOM 68 CG PHE A 6 5.167 -14.534 -11.199 1.00 60.12 C ATOM 69 CD1 PHE A 6 4.130 -15.012 -11.984 1.00 13.32 C ATOM 70 CD2 PHE A 6 6.397 -14.298 -11.792 1.00 53.54 C ATOM 71 CE1 PHE A 6 4.314 -15.248 -13.333 1.00 42.22 C ATOM 72 CE2 PHE A 6 6.587 -14.531 -13.141 1.00 71.32 C ATOM 73 CZ PHE A 6 5.545 -15.008 -13.912 1.00 71.23 C ATOM 0 H PHE A 6 3.384 -11.678 -10.521 1.00 72.44 H new ATOM 0 HA PHE A 6 2.891 -13.790 -10.035 1.00 61.35 H new ATOM 0 HB2 PHE A 6 5.843 -13.773 -9.335 1.00 73.43 H new ATOM 0 HB3 PHE A 6 4.881 -15.233 -9.214 1.00 73.43 H new ATOM 0 HD1 PHE A 6 3.166 -15.202 -11.536 1.00 13.32 H new ATOM 0 HD2 PHE A 6 7.216 -13.928 -11.193 1.00 53.54 H new ATOM 0 HE1 PHE A 6 3.497 -15.619 -13.934 1.00 42.22 H new ATOM 0 HE2 PHE A 6 7.550 -14.340 -13.592 1.00 71.32 H new ATOM 0 HZ PHE A 6 5.692 -15.193 -14.966 1.00 71.23 H new ATOM 83 N LYS A 7 2.509 -12.669 -7.473 1.00 5.12 N ATOM 84 CA LYS A 7 2.068 -12.695 -6.084 1.00 34.05 C ATOM 85 C LYS A 7 0.564 -12.937 -5.995 1.00 62.12 C ATOM 86 O LYS A 7 -0.226 -12.222 -6.611 1.00 31.32 O ATOM 87 CB LYS A 7 2.425 -11.379 -5.388 1.00 72.34 C ATOM 88 CG LYS A 7 3.880 -11.293 -4.961 1.00 52.52 C ATOM 89 CD LYS A 7 4.168 -12.197 -3.775 1.00 34.31 C ATOM 90 CE LYS A 7 3.867 -11.501 -2.457 1.00 10.43 C ATOM 91 NZ LYS A 7 5.048 -10.753 -1.942 1.00 71.15 N ATOM 0 H LYS A 7 2.124 -11.901 -8.023 1.00 5.12 H new ATOM 0 HA LYS A 7 2.581 -13.515 -5.582 1.00 34.05 H new ATOM 0 HB2 LYS A 7 2.203 -10.550 -6.060 1.00 72.34 H new ATOM 0 HB3 LYS A 7 1.790 -11.257 -4.511 1.00 72.34 H new ATOM 0 HG2 LYS A 7 4.522 -11.572 -5.796 1.00 52.52 H new ATOM 0 HG3 LYS A 7 4.124 -10.263 -4.702 1.00 52.52 H new ATOM 0 HD2 LYS A 7 3.569 -13.104 -3.854 1.00 34.31 H new ATOM 0 HD3 LYS A 7 5.214 -12.503 -3.795 1.00 34.31 H new ATOM 0 HE2 LYS A 7 3.032 -10.813 -2.592 1.00 10.43 H new ATOM 0 HE3 LYS A 7 3.555 -12.240 -1.719 1.00 10.43 H new ATOM 0 HZ1 LYS A 7 4.802 -10.293 -1.042 1.00 71.15 H new ATOM 0 HZ2 LYS A 7 5.837 -11.413 -1.789 1.00 71.15 H new ATOM 0 HZ3 LYS A 7 5.330 -10.030 -2.635 1.00 71.15 H new ATOM 105 N ALA A 8 0.176 -13.948 -5.225 1.00 24.12 N ATOM 106 CA ALA A 8 -1.232 -14.281 -5.053 1.00 72.45 C ATOM 107 C ALA A 8 -2.045 -13.050 -4.667 1.00 24.21 C ATOM 108 O ALA A 8 -1.555 -12.166 -3.963 1.00 61.41 O ATOM 109 CB ALA A 8 -1.393 -15.372 -4.005 1.00 63.52 C ATOM 0 H ALA A 8 0.818 -14.551 -4.710 1.00 24.12 H new ATOM 0 HA ALA A 8 -1.611 -14.650 -6.006 1.00 72.45 H new ATOM 0 HB1 ALA A 8 -2.450 -15.610 -3.887 1.00 63.52 H new ATOM 0 HB2 ALA A 8 -0.853 -16.264 -4.323 1.00 63.52 H new ATOM 0 HB3 ALA A 8 -0.991 -15.024 -3.053 1.00 63.52 H new ATOM 115 N CYS A 9 -3.288 -12.998 -5.132 1.00 13.22 N ATOM 116 CA CYS A 9 -4.169 -11.874 -4.836 1.00 71.41 C ATOM 117 C CYS A 9 -5.560 -12.105 -5.420 1.00 20.31 C ATOM 118 O CYS A 9 -5.834 -13.154 -6.001 1.00 62.24 O ATOM 119 CB CYS A 9 -3.580 -10.577 -5.392 1.00 45.25 C ATOM 120 SG CYS A 9 -2.968 -10.711 -7.103 1.00 60.52 S ATOM 0 H CYS A 9 -3.709 -13.721 -5.716 1.00 13.22 H new ATOM 0 HA CYS A 9 -4.258 -11.790 -3.753 1.00 71.41 H new ATOM 0 HB2 CYS A 9 -4.341 -9.798 -5.350 1.00 45.25 H new ATOM 0 HB3 CYS A 9 -2.760 -10.258 -4.748 1.00 45.25 H new ATOM 125 N ASN A 10 -6.434 -11.117 -5.260 1.00 73.11 N ATOM 126 CA ASN A 10 -7.797 -11.212 -5.771 1.00 30.22 C ATOM 127 C ASN A 10 -8.085 -10.090 -6.763 1.00 75.15 C ATOM 128 O ASN A 10 -7.653 -8.950 -6.593 1.00 30.13 O ATOM 129 CB ASN A 10 -8.801 -11.159 -4.617 1.00 40.44 C ATOM 130 CG ASN A 10 -8.854 -9.793 -3.960 1.00 22.01 C ATOM 131 OD1 ASN A 10 -7.879 -9.042 -3.984 1.00 64.00 O ATOM 132 ND2 ASN A 10 -9.996 -9.465 -3.368 1.00 35.41 N ATOM 0 H ASN A 10 -6.223 -10.242 -4.781 1.00 73.11 H new ATOM 0 HA ASN A 10 -7.899 -12.166 -6.289 1.00 30.22 H new ATOM 0 HB2 ASN A 10 -9.792 -11.419 -4.989 1.00 40.44 H new ATOM 0 HB3 ASN A 10 -8.534 -11.908 -3.871 1.00 40.44 H new ATOM 0 HD21 ASN A 10 -10.091 -8.559 -2.909 1.00 35.41 H new ATOM 0 HD22 ASN A 10 -10.779 -10.119 -3.372 1.00 35.41 H new ATOM 139 N PRO A 11 -8.835 -10.419 -7.826 1.00 44.45 N ATOM 140 CA PRO A 11 -9.199 -9.453 -8.867 1.00 41.41 C ATOM 141 C PRO A 11 -10.192 -8.409 -8.367 1.00 44.31 C ATOM 142 O PRO A 11 -10.204 -7.273 -8.842 1.00 35.02 O ATOM 143 CB PRO A 11 -9.839 -10.323 -9.951 1.00 33.40 C ATOM 144 CG PRO A 11 -10.347 -11.521 -9.224 1.00 52.51 C ATOM 145 CD PRO A 11 -9.384 -11.758 -8.094 1.00 70.41 C ATOM 0 HA PRO A 11 -8.337 -8.883 -9.213 1.00 41.41 H new ATOM 0 HB2 PRO A 11 -10.647 -9.795 -10.457 1.00 33.40 H new ATOM 0 HB3 PRO A 11 -9.113 -10.602 -10.715 1.00 33.40 H new ATOM 0 HG2 PRO A 11 -11.356 -11.351 -8.848 1.00 52.51 H new ATOM 0 HG3 PRO A 11 -10.395 -12.387 -9.884 1.00 52.51 H new ATOM 0 HD2 PRO A 11 -9.886 -12.169 -7.218 1.00 70.41 H new ATOM 0 HD3 PRO A 11 -8.602 -12.464 -8.374 1.00 70.41 H new ATOM 153 N SER A 12 -11.022 -8.801 -7.406 1.00 3.32 N ATOM 154 CA SER A 12 -12.021 -7.899 -6.844 1.00 25.23 C ATOM 155 C SER A 12 -11.354 -6.719 -6.143 1.00 51.13 C ATOM 156 O SER A 12 -11.905 -5.620 -6.096 1.00 45.23 O ATOM 157 CB SER A 12 -12.919 -8.650 -5.859 1.00 53.21 C ATOM 158 OG SER A 12 -12.412 -8.564 -4.539 1.00 33.24 O ATOM 0 H SER A 12 -11.023 -9.737 -7.000 1.00 3.32 H new ATOM 0 HA SER A 12 -12.631 -7.516 -7.662 1.00 25.23 H new ATOM 0 HB2 SER A 12 -13.927 -8.236 -5.892 1.00 53.21 H new ATOM 0 HB3 SER A 12 -12.994 -9.696 -6.156 1.00 53.21 H new ATOM 0 HG SER A 12 -13.004 -9.051 -3.929 1.00 33.24 H new ATOM 164 N ASN A 13 -10.165 -6.956 -5.600 1.00 24.31 N ATOM 165 CA ASN A 13 -9.422 -5.914 -4.901 1.00 1.21 C ATOM 166 C ASN A 13 -7.966 -5.885 -5.356 1.00 0.11 C ATOM 167 O ASN A 13 -7.054 -5.731 -4.543 1.00 61.04 O ATOM 168 CB ASN A 13 -9.491 -6.136 -3.389 1.00 20.13 C ATOM 169 CG ASN A 13 -9.324 -4.848 -2.607 1.00 2.53 C ATOM 170 OD1 ASN A 13 -10.292 -4.128 -2.361 1.00 2.42 O ATOM 171 ND2 ASN A 13 -8.091 -4.551 -2.212 1.00 11.11 N ATOM 0 H ASN A 13 -9.695 -7.861 -5.630 1.00 24.31 H new ATOM 0 HA ASN A 13 -9.878 -4.954 -5.142 1.00 1.21 H new ATOM 0 HB2 ASN A 13 -10.448 -6.591 -3.135 1.00 20.13 H new ATOM 0 HB3 ASN A 13 -8.715 -6.841 -3.092 1.00 20.13 H new ATOM 0 HD21 ASN A 13 -7.917 -3.697 -1.682 1.00 11.11 H new ATOM 0 HD22 ASN A 13 -7.318 -5.177 -2.438 1.00 11.11 H new ATOM 178 N ASP A 14 -7.756 -6.033 -6.659 1.00 73.23 N ATOM 179 CA ASP A 14 -6.412 -6.022 -7.224 1.00 24.45 C ATOM 180 C ASP A 14 -5.629 -4.806 -6.739 1.00 25.35 C ATOM 181 O ASP A 14 -6.125 -3.681 -6.779 1.00 1.00 O ATOM 182 CB ASP A 14 -6.477 -6.026 -8.752 1.00 24.44 C ATOM 183 CG ASP A 14 -5.190 -5.538 -9.387 1.00 42.11 C ATOM 184 OD1 ASP A 14 -4.106 -5.887 -8.875 1.00 21.10 O ATOM 185 OD2 ASP A 14 -5.267 -4.806 -10.396 1.00 44.31 O ATOM 0 H ASP A 14 -8.500 -6.162 -7.345 1.00 73.23 H new ATOM 0 HA ASP A 14 -5.896 -6.922 -6.888 1.00 24.45 H new ATOM 0 HB2 ASP A 14 -6.691 -7.036 -9.101 1.00 24.44 H new ATOM 0 HB3 ASP A 14 -7.303 -5.394 -9.079 1.00 24.44 H new ATOM 190 N GLN A 15 -4.404 -5.042 -6.280 1.00 24.13 N ATOM 191 CA GLN A 15 -3.553 -3.966 -5.785 1.00 53.33 C ATOM 192 C GLN A 15 -2.096 -4.206 -6.164 1.00 25.24 C ATOM 193 O GLN A 15 -1.184 -3.877 -5.404 1.00 63.13 O ATOM 194 CB GLN A 15 -3.684 -3.840 -4.266 1.00 74.45 C ATOM 195 CG GLN A 15 -4.962 -3.147 -3.821 1.00 44.53 C ATOM 196 CD GLN A 15 -4.818 -1.638 -3.766 1.00 24.41 C ATOM 197 OE1 GLN A 15 -3.733 -1.098 -3.984 1.00 64.40 O ATOM 198 NE2 GLN A 15 -5.914 -0.949 -3.473 1.00 71.10 N ATOM 0 H GLN A 15 -3.979 -5.968 -6.241 1.00 24.13 H new ATOM 0 HA GLN A 15 -3.881 -3.036 -6.248 1.00 53.33 H new ATOM 0 HB2 GLN A 15 -3.647 -4.835 -3.823 1.00 74.45 H new ATOM 0 HB3 GLN A 15 -2.827 -3.287 -3.880 1.00 74.45 H new ATOM 0 HG2 GLN A 15 -5.769 -3.407 -4.506 1.00 44.53 H new ATOM 0 HG3 GLN A 15 -5.248 -3.517 -2.836 1.00 44.53 H new ATOM 0 HE21 GLN A 15 -6.792 -1.438 -3.300 1.00 71.10 H new ATOM 0 HE22 GLN A 15 -5.878 0.069 -3.421 1.00 71.10 H new ATOM 207 N CYS A 16 -1.883 -4.782 -7.342 1.00 25.41 N ATOM 208 CA CYS A 16 -0.536 -5.068 -7.822 1.00 22.24 C ATOM 209 C CYS A 16 0.227 -3.777 -8.104 1.00 15.20 C ATOM 210 O CYS A 16 -0.348 -2.688 -8.090 1.00 51.25 O ATOM 211 CB CYS A 16 -0.594 -5.926 -9.087 1.00 70.10 C ATOM 212 SG CYS A 16 -1.473 -7.507 -8.873 1.00 61.45 S ATOM 0 H CYS A 16 -2.626 -5.060 -7.983 1.00 25.41 H new ATOM 0 HA CYS A 16 -0.009 -5.618 -7.042 1.00 22.24 H new ATOM 0 HB2 CYS A 16 -1.081 -5.356 -9.878 1.00 70.10 H new ATOM 0 HB3 CYS A 16 0.423 -6.130 -9.422 1.00 70.10 H new ATOM 217 N CYS A 17 1.524 -3.906 -8.360 1.00 20.22 N ATOM 218 CA CYS A 17 2.367 -2.751 -8.645 1.00 74.25 C ATOM 219 C CYS A 17 2.165 -2.273 -10.080 1.00 42.44 C ATOM 220 O CYS A 17 2.892 -2.675 -10.989 1.00 72.31 O ATOM 221 CB CYS A 17 3.839 -3.098 -8.414 1.00 14.34 C ATOM 222 SG CYS A 17 4.258 -3.437 -6.673 1.00 55.44 S ATOM 0 H CYS A 17 2.015 -4.800 -8.376 1.00 20.22 H new ATOM 0 HA CYS A 17 2.080 -1.946 -7.968 1.00 74.25 H new ATOM 0 HB2 CYS A 17 4.094 -3.971 -9.015 1.00 14.34 H new ATOM 0 HB3 CYS A 17 4.456 -2.274 -8.771 1.00 14.34 H new ATOM 227 N LYS A 18 1.174 -1.410 -10.277 1.00 33.22 N ATOM 228 CA LYS A 18 0.876 -0.874 -11.600 1.00 30.23 C ATOM 229 C LYS A 18 2.134 -0.313 -12.255 1.00 71.21 C ATOM 230 O LYS A 18 2.289 -0.373 -13.475 1.00 10.42 O ATOM 231 CB LYS A 18 -0.191 0.218 -11.502 1.00 13.14 C ATOM 232 CG LYS A 18 -1.525 -0.280 -10.972 1.00 23.15 C ATOM 233 CD LYS A 18 -2.302 -1.034 -12.038 1.00 12.44 C ATOM 234 CE LYS A 18 -3.048 -0.082 -12.960 1.00 73.24 C ATOM 235 NZ LYS A 18 -4.082 -0.788 -13.767 1.00 61.30 N ATOM 0 H LYS A 18 0.563 -1.066 -9.536 1.00 33.22 H new ATOM 0 HA LYS A 18 0.498 -1.688 -12.218 1.00 30.23 H new ATOM 0 HB2 LYS A 18 0.174 1.014 -10.853 1.00 13.14 H new ATOM 0 HB3 LYS A 18 -0.342 0.656 -12.489 1.00 13.14 H new ATOM 0 HG2 LYS A 18 -1.357 -0.931 -10.114 1.00 23.15 H new ATOM 0 HG3 LYS A 18 -2.116 0.565 -10.619 1.00 23.15 H new ATOM 0 HD2 LYS A 18 -1.617 -1.648 -12.623 1.00 12.44 H new ATOM 0 HD3 LYS A 18 -3.011 -1.712 -11.562 1.00 12.44 H new ATOM 0 HE2 LYS A 18 -3.522 0.701 -12.368 1.00 73.24 H new ATOM 0 HE3 LYS A 18 -2.339 0.408 -13.627 1.00 73.24 H new ATOM 0 HZ1 LYS A 18 -4.568 -0.105 -14.382 1.00 61.30 H new ATOM 0 HZ2 LYS A 18 -3.627 -1.518 -14.352 1.00 61.30 H new ATOM 0 HZ3 LYS A 18 -4.773 -1.234 -13.131 1.00 61.30 H new ATOM 249 N SER A 19 3.030 0.230 -11.437 1.00 71.03 N ATOM 250 CA SER A 19 4.273 0.804 -11.938 1.00 64.44 C ATOM 251 C SER A 19 5.035 -0.209 -12.788 1.00 23.11 C ATOM 252 O SER A 19 5.678 0.150 -13.775 1.00 13.24 O ATOM 253 CB SER A 19 5.149 1.272 -10.775 1.00 23.55 C ATOM 254 OG SER A 19 4.539 2.342 -10.075 1.00 34.22 O ATOM 0 H SER A 19 2.918 0.284 -10.425 1.00 71.03 H new ATOM 0 HA SER A 19 4.023 1.662 -12.562 1.00 64.44 H new ATOM 0 HB2 SER A 19 5.327 0.441 -10.092 1.00 23.55 H new ATOM 0 HB3 SER A 19 6.122 1.588 -11.152 1.00 23.55 H new ATOM 0 HG SER A 19 5.118 2.622 -9.336 1.00 34.22 H new ATOM 260 N SER A 20 4.958 -1.477 -12.397 1.00 25.12 N ATOM 261 CA SER A 20 5.643 -2.543 -13.119 1.00 44.31 C ATOM 262 C SER A 20 4.688 -3.255 -14.071 1.00 54.13 C ATOM 263 O SER A 20 4.918 -4.400 -14.460 1.00 61.22 O ATOM 264 CB SER A 20 6.246 -3.548 -12.136 1.00 72.52 C ATOM 265 OG SER A 20 7.597 -3.233 -11.847 1.00 54.40 O ATOM 0 H SER A 20 4.428 -1.791 -11.584 1.00 25.12 H new ATOM 0 HA SER A 20 6.445 -2.094 -13.705 1.00 44.31 H new ATOM 0 HB2 SER A 20 5.665 -3.552 -11.214 1.00 72.52 H new ATOM 0 HB3 SER A 20 6.185 -4.552 -12.555 1.00 72.52 H new ATOM 0 HG SER A 20 7.958 -3.890 -11.215 1.00 54.40 H new ATOM 271 N LYS A 21 3.613 -2.568 -14.444 1.00 33.44 N ATOM 272 CA LYS A 21 2.621 -3.132 -15.351 1.00 75.22 C ATOM 273 C LYS A 21 2.182 -4.517 -14.886 1.00 11.14 C ATOM 274 O LYS A 21 2.345 -5.505 -15.603 1.00 1.11 O ATOM 275 CB LYS A 21 3.187 -3.215 -16.771 1.00 34.44 C ATOM 276 CG LYS A 21 2.134 -3.066 -17.855 1.00 74.41 C ATOM 277 CD LYS A 21 1.384 -4.368 -18.087 1.00 10.31 C ATOM 278 CE LYS A 21 0.155 -4.469 -17.196 1.00 62.23 C ATOM 279 NZ LYS A 21 -1.100 -4.192 -17.949 1.00 4.13 N ATOM 0 H LYS A 21 3.407 -1.619 -14.132 1.00 33.44 H new ATOM 0 HA LYS A 21 1.751 -2.476 -15.350 1.00 75.22 H new ATOM 0 HB2 LYS A 21 3.940 -2.438 -16.899 1.00 34.44 H new ATOM 0 HB3 LYS A 21 3.692 -4.173 -16.896 1.00 34.44 H new ATOM 0 HG2 LYS A 21 1.429 -2.284 -17.573 1.00 74.41 H new ATOM 0 HG3 LYS A 21 2.609 -2.748 -18.783 1.00 74.41 H new ATOM 0 HD2 LYS A 21 1.083 -4.435 -19.133 1.00 10.31 H new ATOM 0 HD3 LYS A 21 2.047 -5.211 -17.892 1.00 10.31 H new ATOM 0 HE2 LYS A 21 0.104 -5.466 -16.759 1.00 62.23 H new ATOM 0 HE3 LYS A 21 0.246 -3.764 -16.370 1.00 62.23 H new ATOM 0 HZ1 LYS A 21 -1.915 -4.271 -17.307 1.00 4.13 H new ATOM 0 HZ2 LYS A 21 -1.063 -3.231 -18.345 1.00 4.13 H new ATOM 0 HZ3 LYS A 21 -1.200 -4.881 -18.722 1.00 4.13 H new ATOM 293 N LEU A 22 1.624 -4.582 -13.682 1.00 15.11 N ATOM 294 CA LEU A 22 1.159 -5.846 -13.121 1.00 64.00 C ATOM 295 C LEU A 22 -0.315 -5.764 -12.741 1.00 35.22 C ATOM 296 O LEU A 22 -0.773 -4.758 -12.198 1.00 24.31 O ATOM 297 CB LEU A 22 1.994 -6.220 -11.895 1.00 1.52 C ATOM 298 CG LEU A 22 3.502 -6.340 -12.120 1.00 53.32 C ATOM 299 CD1 LEU A 22 4.265 -5.856 -10.897 1.00 34.43 C ATOM 300 CD2 LEU A 22 3.878 -7.776 -12.453 1.00 23.12 C ATOM 0 H LEU A 22 1.483 -3.774 -13.075 1.00 15.11 H new ATOM 0 HA LEU A 22 1.276 -6.618 -13.882 1.00 64.00 H new ATOM 0 HB2 LEU A 22 1.821 -5.472 -11.121 1.00 1.52 H new ATOM 0 HB3 LEU A 22 1.628 -7.171 -11.508 1.00 1.52 H new ATOM 0 HG LEU A 22 3.776 -5.709 -12.965 1.00 53.32 H new ATOM 0 HD11 LEU A 22 5.336 -5.949 -11.076 1.00 34.43 H new ATOM 0 HD12 LEU A 22 4.019 -4.812 -10.704 1.00 34.43 H new ATOM 0 HD13 LEU A 22 3.988 -6.460 -10.033 1.00 34.43 H new ATOM 0 HD21 LEU A 22 4.955 -7.843 -12.610 1.00 23.12 H new ATOM 0 HD22 LEU A 22 3.590 -8.428 -11.628 1.00 23.12 H new ATOM 0 HD23 LEU A 22 3.359 -8.087 -13.360 1.00 23.12 H new ATOM 312 N VAL A 23 -1.055 -6.831 -13.028 1.00 14.44 N ATOM 313 CA VAL A 23 -2.478 -6.881 -12.713 1.00 31.22 C ATOM 314 C VAL A 23 -2.896 -8.282 -12.281 1.00 21.22 C ATOM 315 O VAL A 23 -2.489 -9.277 -12.883 1.00 13.44 O ATOM 316 CB VAL A 23 -3.335 -6.450 -13.918 1.00 32.41 C ATOM 317 CG1 VAL A 23 -4.815 -6.530 -13.576 1.00 73.55 C ATOM 318 CG2 VAL A 23 -2.958 -5.046 -14.365 1.00 21.13 C ATOM 0 H VAL A 23 -0.693 -7.672 -13.478 1.00 14.44 H new ATOM 0 HA VAL A 23 -2.645 -6.185 -11.891 1.00 31.22 H new ATOM 0 HB VAL A 23 -3.140 -7.134 -14.744 1.00 32.41 H new ATOM 0 HG11 VAL A 23 -5.405 -6.222 -14.439 1.00 73.55 H new ATOM 0 HG12 VAL A 23 -5.072 -7.555 -13.308 1.00 73.55 H new ATOM 0 HG13 VAL A 23 -5.030 -5.871 -12.735 1.00 73.55 H new ATOM 0 HG21 VAL A 23 -3.573 -4.758 -15.217 1.00 21.13 H new ATOM 0 HG22 VAL A 23 -3.123 -4.347 -13.545 1.00 21.13 H new ATOM 0 HG23 VAL A 23 -1.907 -5.026 -14.653 1.00 21.13 H new ATOM 328 N CYS A 24 -3.711 -8.354 -11.234 1.00 32.11 N ATOM 329 CA CYS A 24 -4.185 -9.633 -10.720 1.00 35.22 C ATOM 330 C CYS A 24 -5.266 -10.217 -11.626 1.00 2.21 C ATOM 331 O CYS A 24 -6.372 -9.684 -11.713 1.00 41.34 O ATOM 332 CB CYS A 24 -4.731 -9.465 -9.300 1.00 60.43 C ATOM 333 SG CYS A 24 -4.581 -10.957 -8.265 1.00 2.31 S ATOM 0 H CYS A 24 -4.057 -7.541 -10.725 1.00 32.11 H new ATOM 0 HA CYS A 24 -3.341 -10.323 -10.699 1.00 35.22 H new ATOM 0 HB2 CYS A 24 -4.204 -8.644 -8.814 1.00 60.43 H new ATOM 0 HB3 CYS A 24 -5.781 -9.180 -9.357 1.00 60.43 H new ATOM 338 N SER A 25 -4.937 -11.315 -12.298 1.00 64.22 N ATOM 339 CA SER A 25 -5.877 -11.970 -13.200 1.00 42.34 C ATOM 340 C SER A 25 -6.956 -12.710 -12.417 1.00 32.14 C ATOM 341 O SER A 25 -6.720 -13.176 -11.302 1.00 23.30 O ATOM 342 CB SER A 25 -5.139 -12.945 -14.120 1.00 51.21 C ATOM 343 OG SER A 25 -5.793 -13.059 -15.372 1.00 51.10 O ATOM 0 H SER A 25 -4.026 -11.770 -12.235 1.00 64.22 H new ATOM 0 HA SER A 25 -6.356 -11.201 -13.806 1.00 42.34 H new ATOM 0 HB2 SER A 25 -4.115 -12.603 -14.271 1.00 51.21 H new ATOM 0 HB3 SER A 25 -5.081 -13.925 -13.646 1.00 51.21 H new ATOM 0 HG SER A 25 -5.301 -13.686 -15.942 1.00 51.10 H new ATOM 349 N ARG A 26 -8.142 -12.814 -13.008 1.00 1.31 N ATOM 350 CA ARG A 26 -9.259 -13.496 -12.366 1.00 1.24 C ATOM 351 C ARG A 26 -9.098 -15.010 -12.459 1.00 64.23 C ATOM 352 O ARG A 26 -9.599 -15.753 -11.615 1.00 13.41 O ATOM 353 CB ARG A 26 -10.581 -13.072 -13.009 1.00 23.23 C ATOM 354 CG ARG A 26 -10.932 -11.612 -12.773 1.00 73.32 C ATOM 355 CD ARG A 26 -11.927 -11.106 -13.805 1.00 55.54 C ATOM 356 NE ARG A 26 -11.847 -9.658 -13.978 1.00 51.43 N ATOM 357 CZ ARG A 26 -12.599 -8.977 -14.836 1.00 62.15 C ATOM 358 NH1 ARG A 26 -13.483 -9.610 -15.595 1.00 63.14 N ATOM 359 NH2 ARG A 26 -12.467 -7.661 -14.936 1.00 55.54 N ATOM 0 H ARG A 26 -8.354 -12.434 -13.931 1.00 1.31 H new ATOM 0 HA ARG A 26 -9.268 -13.213 -11.313 1.00 1.24 H new ATOM 0 HB2 ARG A 26 -10.529 -13.256 -14.082 1.00 23.23 H new ATOM 0 HB3 ARG A 26 -11.383 -13.698 -12.617 1.00 23.23 H new ATOM 0 HG2 ARG A 26 -11.351 -11.494 -11.774 1.00 73.32 H new ATOM 0 HG3 ARG A 26 -10.026 -11.008 -12.812 1.00 73.32 H new ATOM 0 HD2 ARG A 26 -11.739 -11.596 -14.760 1.00 55.54 H new ATOM 0 HD3 ARG A 26 -12.937 -11.379 -13.499 1.00 55.54 H new ATOM 0 HE ARG A 26 -11.177 -9.141 -13.409 1.00 51.43 H new ATOM 0 HH11 ARG A 26 -13.587 -10.622 -15.521 1.00 63.14 H new ATOM 0 HH12 ARG A 26 -14.059 -9.085 -16.253 1.00 63.14 H new ATOM 0 HH21 ARG A 26 -11.788 -7.171 -14.354 1.00 55.54 H new ATOM 0 HH22 ARG A 26 -13.045 -7.139 -15.595 1.00 55.54 H new ATOM 373 N LYS A 27 -8.395 -15.462 -13.492 1.00 63.32 N ATOM 374 CA LYS A 27 -8.166 -16.888 -13.697 1.00 43.45 C ATOM 375 C LYS A 27 -6.886 -17.339 -13.002 1.00 5.24 C ATOM 376 O LYS A 27 -6.830 -18.424 -12.422 1.00 14.11 O ATOM 377 CB LYS A 27 -8.084 -17.202 -15.193 1.00 1.20 C ATOM 378 CG LYS A 27 -8.360 -18.658 -15.525 1.00 22.15 C ATOM 379 CD LYS A 27 -7.597 -19.103 -16.761 1.00 53.44 C ATOM 380 CE LYS A 27 -6.189 -19.560 -16.414 1.00 1.34 C ATOM 381 NZ LYS A 27 -6.178 -20.934 -15.840 1.00 45.01 N ATOM 0 H LYS A 27 -7.974 -14.861 -14.201 1.00 63.32 H new ATOM 0 HA LYS A 27 -9.005 -17.431 -13.263 1.00 43.45 H new ATOM 0 HB2 LYS A 27 -8.798 -16.575 -15.727 1.00 1.20 H new ATOM 0 HB3 LYS A 27 -7.092 -16.937 -15.557 1.00 1.20 H new ATOM 0 HG2 LYS A 27 -8.080 -19.285 -14.678 1.00 22.15 H new ATOM 0 HG3 LYS A 27 -9.429 -18.799 -15.686 1.00 22.15 H new ATOM 0 HD2 LYS A 27 -8.135 -19.916 -17.248 1.00 53.44 H new ATOM 0 HD3 LYS A 27 -7.548 -18.281 -17.475 1.00 53.44 H new ATOM 0 HE2 LYS A 27 -5.568 -19.535 -17.310 1.00 1.34 H new ATOM 0 HE3 LYS A 27 -5.747 -18.865 -15.700 1.00 1.34 H new ATOM 0 HZ1 LYS A 27 -5.361 -21.038 -15.204 1.00 45.01 H new ATOM 0 HZ2 LYS A 27 -7.056 -21.094 -15.305 1.00 45.01 H new ATOM 0 HZ3 LYS A 27 -6.109 -21.631 -16.609 1.00 45.01 H new ATOM 395 N THR A 28 -5.857 -16.498 -13.061 1.00 60.54 N ATOM 396 CA THR A 28 -4.578 -16.811 -12.437 1.00 3.30 C ATOM 397 C THR A 28 -4.578 -16.428 -10.961 1.00 72.23 C ATOM 398 O THR A 28 -3.912 -17.065 -10.145 1.00 74.41 O ATOM 399 CB THR A 28 -3.416 -16.086 -13.143 1.00 12.10 C ATOM 400 OG1 THR A 28 -3.259 -14.769 -12.602 1.00 74.33 O ATOM 401 CG2 THR A 28 -3.664 -15.998 -14.641 1.00 71.23 C ATOM 0 H THR A 28 -5.885 -15.595 -13.535 1.00 60.54 H new ATOM 0 HA THR A 28 -4.436 -17.888 -12.531 1.00 3.30 H new ATOM 0 HB THR A 28 -2.504 -16.658 -12.975 1.00 12.10 H new ATOM 0 HG1 THR A 28 -2.442 -14.732 -12.062 1.00 74.33 H new ATOM 0 HG21 THR A 28 -2.831 -15.482 -15.118 1.00 71.23 H new ATOM 0 HG22 THR A 28 -3.754 -17.002 -15.055 1.00 71.23 H new ATOM 0 HG23 THR A 28 -4.586 -15.446 -14.825 1.00 71.23 H new ATOM 409 N ARG A 29 -5.330 -15.385 -10.626 1.00 1.15 N ATOM 410 CA ARG A 29 -5.416 -14.918 -9.247 1.00 53.42 C ATOM 411 C ARG A 29 -4.049 -14.473 -8.737 1.00 64.21 C ATOM 412 O ARG A 29 -3.745 -14.605 -7.552 1.00 24.44 O ATOM 413 CB ARG A 29 -5.975 -16.021 -8.346 1.00 43.33 C ATOM 414 CG ARG A 29 -7.483 -16.179 -8.441 1.00 14.21 C ATOM 415 CD ARG A 29 -8.046 -16.897 -7.224 1.00 63.02 C ATOM 416 NE ARG A 29 -8.373 -15.970 -6.144 1.00 72.12 N ATOM 417 CZ ARG A 29 -8.613 -16.352 -4.895 1.00 31.51 C ATOM 418 NH1 ARG A 29 -8.562 -17.637 -4.570 1.00 0.22 N ATOM 419 NH2 ARG A 29 -8.905 -15.449 -3.968 1.00 25.24 N ATOM 0 H ARG A 29 -5.888 -14.848 -11.289 1.00 1.15 H new ATOM 0 HA ARG A 29 -6.090 -14.062 -9.222 1.00 53.42 H new ATOM 0 HB2 ARG A 29 -5.502 -16.967 -8.608 1.00 43.33 H new ATOM 0 HB3 ARG A 29 -5.705 -15.805 -7.312 1.00 43.33 H new ATOM 0 HG2 ARG A 29 -7.948 -15.197 -8.533 1.00 14.21 H new ATOM 0 HG3 ARG A 29 -7.735 -16.737 -9.343 1.00 14.21 H new ATOM 0 HD2 ARG A 29 -8.941 -17.449 -7.511 1.00 63.02 H new ATOM 0 HD3 ARG A 29 -7.321 -17.628 -6.867 1.00 63.02 H new ATOM 0 HE ARG A 29 -8.420 -14.974 -6.361 1.00 72.12 H new ATOM 0 HH11 ARG A 29 -8.338 -18.334 -5.280 1.00 0.22 H new ATOM 0 HH12 ARG A 29 -8.747 -17.928 -3.610 1.00 0.22 H new ATOM 0 HH21 ARG A 29 -8.945 -14.460 -4.214 1.00 25.24 H new ATOM 0 HH22 ARG A 29 -9.089 -15.744 -3.009 1.00 25.24 H new ATOM 433 N TRP A 30 -3.229 -13.947 -9.640 1.00 21.12 N ATOM 434 CA TRP A 30 -1.893 -13.484 -9.281 1.00 52.21 C ATOM 435 C TRP A 30 -1.419 -12.396 -10.238 1.00 52.40 C ATOM 436 O TRP A 30 -1.806 -12.371 -11.407 1.00 14.03 O ATOM 437 CB TRP A 30 -0.906 -14.652 -9.289 1.00 34.41 C ATOM 438 CG TRP A 30 -0.460 -15.044 -10.665 1.00 51.32 C ATOM 439 CD1 TRP A 30 0.205 -14.260 -11.565 1.00 35.21 C ATOM 440 CD2 TRP A 30 -0.648 -16.314 -11.298 1.00 51.03 C ATOM 441 NE1 TRP A 30 0.441 -14.967 -12.719 1.00 51.03 N ATOM 442 CE2 TRP A 30 -0.071 -16.230 -12.581 1.00 15.32 C ATOM 443 CE3 TRP A 30 -1.245 -17.515 -10.906 1.00 54.11 C ATOM 444 CZ2 TRP A 30 -0.077 -17.300 -13.471 1.00 32.21 C ATOM 445 CZ3 TRP A 30 -1.251 -18.576 -11.791 1.00 24.31 C ATOM 446 CH2 TRP A 30 -0.669 -18.464 -13.061 1.00 10.12 C ATOM 0 H TRP A 30 -3.465 -13.830 -10.625 1.00 21.12 H new ATOM 0 HA TRP A 30 -1.939 -13.064 -8.276 1.00 52.21 H new ATOM 0 HB2 TRP A 30 -0.033 -14.384 -8.694 1.00 34.41 H new ATOM 0 HB3 TRP A 30 -1.369 -15.513 -8.806 1.00 34.41 H new ATOM 0 HD1 TRP A 30 0.501 -13.236 -11.394 1.00 35.21 H new ATOM 0 HE1 TRP A 30 0.920 -14.609 -13.545 1.00 51.03 H new ATOM 0 HE3 TRP A 30 -1.694 -17.612 -9.928 1.00 54.11 H new ATOM 0 HZ2 TRP A 30 0.370 -17.215 -14.451 1.00 32.21 H new ATOM 0 HZ3 TRP A 30 -1.712 -19.508 -11.499 1.00 24.31 H new ATOM 0 HH2 TRP A 30 -0.688 -19.312 -13.729 1.00 10.12 H new ATOM 457 N CYS A 31 -0.579 -11.497 -9.736 1.00 10.11 N ATOM 458 CA CYS A 31 -0.052 -10.406 -10.546 1.00 40.51 C ATOM 459 C CYS A 31 0.810 -10.941 -11.686 1.00 33.31 C ATOM 460 O CYS A 31 1.885 -11.496 -11.459 1.00 31.44 O ATOM 461 CB CYS A 31 0.768 -9.448 -9.679 1.00 31.43 C ATOM 462 SG CYS A 31 -0.118 -8.832 -8.211 1.00 45.50 S ATOM 0 H CYS A 31 -0.249 -11.503 -8.771 1.00 10.11 H new ATOM 0 HA CYS A 31 -0.896 -9.866 -10.975 1.00 40.51 H new ATOM 0 HB2 CYS A 31 1.677 -9.955 -9.355 1.00 31.43 H new ATOM 0 HB3 CYS A 31 1.077 -8.598 -10.287 1.00 31.43 H new ATOM 467 N LYS A 32 0.330 -10.771 -12.913 1.00 42.32 N ATOM 468 CA LYS A 32 1.055 -11.235 -14.090 1.00 4.40 C ATOM 469 C LYS A 32 1.688 -10.064 -14.836 1.00 21.03 C ATOM 470 O LYS A 32 1.167 -8.949 -14.816 1.00 74.23 O ATOM 471 CB LYS A 32 0.116 -12.000 -15.024 1.00 60.53 C ATOM 472 CG LYS A 32 -0.816 -11.103 -15.819 1.00 53.41 C ATOM 473 CD LYS A 32 -2.053 -11.854 -16.283 1.00 10.13 C ATOM 474 CE LYS A 32 -2.572 -11.311 -17.605 1.00 52.50 C ATOM 475 NZ LYS A 32 -1.808 -11.848 -18.764 1.00 64.32 N ATOM 0 H LYS A 32 -0.559 -10.315 -13.118 1.00 42.32 H new ATOM 0 HA LYS A 32 1.849 -11.903 -13.756 1.00 4.40 H new ATOM 0 HB2 LYS A 32 0.712 -12.595 -15.716 1.00 60.53 H new ATOM 0 HB3 LYS A 32 -0.480 -12.697 -14.435 1.00 60.53 H new ATOM 0 HG2 LYS A 32 -1.114 -10.253 -15.206 1.00 53.41 H new ATOM 0 HG3 LYS A 32 -0.287 -10.703 -16.684 1.00 53.41 H new ATOM 0 HD2 LYS A 32 -1.818 -12.913 -16.391 1.00 10.13 H new ATOM 0 HD3 LYS A 32 -2.833 -11.776 -15.525 1.00 10.13 H new ATOM 0 HE2 LYS A 32 -3.626 -11.568 -17.714 1.00 52.50 H new ATOM 0 HE3 LYS A 32 -2.508 -10.223 -17.601 1.00 52.50 H new ATOM 0 HZ1 LYS A 32 -2.193 -11.454 -19.646 1.00 64.32 H new ATOM 0 HZ2 LYS A 32 -0.807 -11.581 -18.673 1.00 64.32 H new ATOM 0 HZ3 LYS A 32 -1.890 -12.885 -18.783 1.00 64.32 H new ATOM 489 N TRP A 33 2.812 -10.325 -15.492 1.00 65.53 N ATOM 490 CA TRP A 33 3.515 -9.293 -16.246 1.00 10.12 C ATOM 491 C TRP A 33 2.981 -9.200 -17.671 1.00 34.42 C ATOM 492 O TRP A 33 3.190 -10.103 -18.481 1.00 21.03 O ATOM 493 CB TRP A 33 5.017 -9.582 -16.269 1.00 33.21 C ATOM 494 CG TRP A 33 5.859 -8.345 -16.349 1.00 52.15 C ATOM 495 CD1 TRP A 33 5.467 -7.114 -16.794 1.00 31.43 C ATOM 496 CD2 TRP A 33 7.236 -8.220 -15.977 1.00 54.42 C ATOM 497 NE1 TRP A 33 6.517 -6.232 -16.720 1.00 43.41 N ATOM 498 CE2 TRP A 33 7.613 -6.885 -16.222 1.00 3.33 C ATOM 499 CE3 TRP A 33 8.185 -9.104 -15.459 1.00 63.24 C ATOM 500 CZ2 TRP A 33 8.900 -6.417 -15.967 1.00 14.14 C ATOM 501 CZ3 TRP A 33 9.462 -8.638 -15.207 1.00 74.41 C ATOM 502 CH2 TRP A 33 9.809 -7.305 -15.460 1.00 4.31 C ATOM 0 H TRP A 33 3.257 -11.243 -15.517 1.00 65.53 H new ATOM 0 HA TRP A 33 3.344 -8.337 -15.751 1.00 10.12 H new ATOM 0 HB2 TRP A 33 5.286 -10.139 -15.371 1.00 33.21 H new ATOM 0 HB3 TRP A 33 5.243 -10.223 -17.121 1.00 33.21 H new ATOM 0 HD1 TRP A 33 4.477 -6.871 -17.151 1.00 31.43 H new ATOM 0 HE1 TRP A 33 6.486 -5.249 -16.992 1.00 43.41 H new ATOM 0 HE3 TRP A 33 7.926 -10.133 -15.259 1.00 63.24 H new ATOM 0 HZ2 TRP A 33 9.171 -5.390 -16.163 1.00 14.14 H new ATOM 0 HZ3 TRP A 33 10.205 -9.313 -14.808 1.00 74.41 H new ATOM 0 HH2 TRP A 33 10.815 -6.971 -15.251 1.00 4.31 H new ATOM 513 N GLN A 34 2.291 -8.104 -17.970 1.00 34.54 N ATOM 514 CA GLN A 34 1.726 -7.896 -19.298 1.00 24.02 C ATOM 515 C GLN A 34 2.628 -6.996 -20.137 1.00 74.20 C ATOM 516 O GLN A 34 3.309 -6.117 -19.608 1.00 72.32 O ATOM 517 CB GLN A 34 0.330 -7.282 -19.191 1.00 15.20 C ATOM 518 CG GLN A 34 -0.793 -8.273 -19.454 1.00 23.04 C ATOM 519 CD GLN A 34 -1.099 -8.431 -20.930 1.00 44.40 C ATOM 520 OE1 GLN A 34 -1.892 -7.678 -21.495 1.00 52.42 O ATOM 521 NE2 GLN A 34 -0.469 -9.413 -21.564 1.00 2.12 N ATOM 0 H GLN A 34 2.110 -7.347 -17.311 1.00 34.54 H new ATOM 0 HA GLN A 34 1.651 -8.866 -19.790 1.00 24.02 H new ATOM 0 HB2 GLN A 34 0.204 -6.859 -18.194 1.00 15.20 H new ATOM 0 HB3 GLN A 34 0.249 -6.458 -19.900 1.00 15.20 H new ATOM 0 HG2 GLN A 34 -0.521 -9.243 -19.037 1.00 23.04 H new ATOM 0 HG3 GLN A 34 -1.692 -7.943 -18.934 1.00 23.04 H new ATOM 0 HE21 GLN A 34 0.180 -10.014 -21.056 1.00 2.12 H new ATOM 0 HE22 GLN A 34 -0.634 -9.567 -22.559 1.00 2.12 H new ATOM 530 N ILE A 35 2.626 -7.222 -21.446 1.00 45.04 N ATOM 531 CA ILE A 35 3.444 -6.431 -22.358 1.00 55.11 C ATOM 532 C ILE A 35 2.574 -5.639 -23.329 1.00 63.43 C ATOM 533 O ILE A 35 2.753 -4.433 -23.498 1.00 20.03 O ATOM 534 CB ILE A 35 4.412 -7.319 -23.161 1.00 22.32 C ATOM 535 CG1 ILE A 35 5.363 -6.454 -23.990 1.00 65.43 C ATOM 536 CG2 ILE A 35 3.637 -8.273 -24.057 1.00 53.15 C ATOM 537 CD1 ILE A 35 6.512 -7.230 -24.596 1.00 4.11 C ATOM 0 H ILE A 35 2.068 -7.946 -21.899 1.00 45.04 H new ATOM 0 HA ILE A 35 4.023 -5.740 -21.745 1.00 55.11 H new ATOM 0 HB ILE A 35 5.004 -7.910 -22.462 1.00 22.32 H new ATOM 0 HG12 ILE A 35 4.800 -5.972 -24.789 1.00 65.43 H new ATOM 0 HG13 ILE A 35 5.764 -5.661 -23.359 1.00 65.43 H new ATOM 0 HG21 ILE A 35 4.336 -8.894 -24.618 1.00 53.15 H new ATOM 0 HG22 ILE A 35 2.998 -8.909 -23.445 1.00 53.15 H new ATOM 0 HG23 ILE A 35 3.022 -7.701 -24.751 1.00 53.15 H new ATOM 0 HD11 ILE A 35 7.145 -6.554 -25.170 1.00 4.11 H new ATOM 0 HD12 ILE A 35 7.099 -7.690 -23.801 1.00 4.11 H new ATOM 0 HD13 ILE A 35 6.120 -8.006 -25.254 1.00 4.11 H new