USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 274 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= -0.415 K(o=-0.43,f=-6.3!) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= -0.0153 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 15 GLN : amide:sc= -0.012 X(o=-0.012,f=-0.27) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0137) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 108:sc= -0.212 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.401 X(o=-0.4,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.248 0.684 -0.514 1.00 35.32 N ATOM 2 CA GLY A 1 2.207 0.223 -1.500 1.00 40.34 C ATOM 3 C GLY A 1 1.550 -0.523 -2.645 1.00 14.54 C ATOM 4 O GLY A 1 0.643 -0.002 -3.296 1.00 2.14 O ATOM 0 H1 GLY A 1 1.747 1.187 0.247 1.00 35.32 H new ATOM 0 H2 GLY A 1 0.567 1.327 -0.966 1.00 35.32 H new ATOM 0 H3 GLY A 1 0.741 -0.132 -0.115 1.00 35.32 H new ATOM 0 HA2 GLY A 1 2.756 1.078 -1.895 1.00 40.34 H new ATOM 0 HA3 GLY A 1 2.935 -0.428 -1.017 1.00 40.34 H new ATOM 8 N CYS A 2 2.007 -1.745 -2.892 1.00 63.14 N ATOM 9 CA CYS A 2 1.460 -2.564 -3.967 1.00 52.23 C ATOM 10 C CYS A 2 1.997 -3.990 -3.892 1.00 32.30 C ATOM 11 O CYS A 2 2.960 -4.266 -3.175 1.00 51.03 O ATOM 12 CB CYS A 2 1.799 -1.951 -5.327 1.00 41.43 C ATOM 13 SG CYS A 2 3.581 -1.686 -5.600 1.00 72.51 S ATOM 0 H CYS A 2 2.756 -2.191 -2.362 1.00 63.14 H new ATOM 0 HA CYS A 2 0.377 -2.596 -3.850 1.00 52.23 H new ATOM 0 HB2 CYS A 2 1.415 -2.602 -6.113 1.00 41.43 H new ATOM 0 HB3 CYS A 2 1.282 -0.996 -5.422 1.00 41.43 H new ATOM 18 N LEU A 3 1.368 -4.893 -4.636 1.00 72.13 N ATOM 19 CA LEU A 3 1.782 -6.292 -4.655 1.00 52.20 C ATOM 20 C LEU A 3 2.801 -6.543 -5.762 1.00 75.40 C ATOM 21 O LEU A 3 2.581 -6.179 -6.916 1.00 41.43 O ATOM 22 CB LEU A 3 0.567 -7.201 -4.848 1.00 31.20 C ATOM 23 CG LEU A 3 -0.606 -6.965 -3.897 1.00 15.55 C ATOM 24 CD1 LEU A 3 -1.905 -7.455 -4.518 1.00 21.31 C ATOM 25 CD2 LEU A 3 -0.358 -7.653 -2.562 1.00 52.51 C ATOM 0 H LEU A 3 0.569 -4.682 -5.234 1.00 72.13 H new ATOM 0 HA LEU A 3 2.250 -6.520 -3.697 1.00 52.20 H new ATOM 0 HB2 LEU A 3 0.209 -7.083 -5.871 1.00 31.20 H new ATOM 0 HB3 LEU A 3 0.892 -8.236 -4.742 1.00 31.20 H new ATOM 0 HG LEU A 3 -0.694 -5.893 -3.720 1.00 15.55 H new ATOM 0 HD11 LEU A 3 -2.728 -7.278 -3.826 1.00 21.31 H new ATOM 0 HD12 LEU A 3 -2.090 -6.916 -5.447 1.00 21.31 H new ATOM 0 HD13 LEU A 3 -1.829 -8.522 -4.726 1.00 21.31 H new ATOM 0 HD21 LEU A 3 -1.204 -7.474 -1.898 1.00 52.51 H new ATOM 0 HD22 LEU A 3 -0.242 -8.725 -2.721 1.00 52.51 H new ATOM 0 HD23 LEU A 3 0.550 -7.253 -2.110 1.00 52.51 H new ATOM 37 N GLY A 4 3.916 -7.172 -5.402 1.00 14.33 N ATOM 38 CA GLY A 4 4.951 -7.463 -6.376 1.00 73.41 C ATOM 39 C GLY A 4 4.461 -8.368 -7.489 1.00 74.12 C ATOM 40 O GLY A 4 3.258 -8.585 -7.638 1.00 14.25 O ATOM 0 H GLY A 4 4.121 -7.485 -4.453 1.00 14.33 H new ATOM 0 HA2 GLY A 4 5.315 -6.529 -6.805 1.00 73.41 H new ATOM 0 HA3 GLY A 4 5.796 -7.934 -5.874 1.00 73.41 H new ATOM 44 N ILE A 5 5.394 -8.896 -8.274 1.00 75.14 N ATOM 45 CA ILE A 5 5.049 -9.782 -9.380 1.00 4.51 C ATOM 46 C ILE A 5 4.883 -11.220 -8.901 1.00 43.20 C ATOM 47 O ILE A 5 5.556 -11.656 -7.967 1.00 21.12 O ATOM 48 CB ILE A 5 6.119 -9.741 -10.487 1.00 71.33 C ATOM 49 CG1 ILE A 5 5.682 -10.595 -11.679 1.00 63.44 C ATOM 50 CG2 ILE A 5 7.458 -10.220 -9.948 1.00 23.52 C ATOM 51 CD1 ILE A 5 6.611 -10.492 -12.869 1.00 53.22 C ATOM 0 H ILE A 5 6.394 -8.726 -8.165 1.00 75.14 H new ATOM 0 HA ILE A 5 4.102 -9.426 -9.787 1.00 4.51 H new ATOM 0 HB ILE A 5 6.233 -8.711 -10.824 1.00 71.33 H new ATOM 0 HG12 ILE A 5 5.620 -11.637 -11.366 1.00 63.44 H new ATOM 0 HG13 ILE A 5 4.680 -10.294 -11.984 1.00 63.44 H new ATOM 0 HG21 ILE A 5 8.204 -10.185 -10.742 1.00 23.52 H new ATOM 0 HG22 ILE A 5 7.772 -9.575 -9.127 1.00 23.52 H new ATOM 0 HG23 ILE A 5 7.360 -11.244 -9.587 1.00 23.52 H new ATOM 0 HD11 ILE A 5 6.240 -11.123 -13.676 1.00 53.22 H new ATOM 0 HD12 ILE A 5 6.654 -9.457 -13.208 1.00 53.22 H new ATOM 0 HD13 ILE A 5 7.609 -10.821 -12.581 1.00 53.22 H new ATOM 63 N PHE A 6 3.984 -11.953 -9.549 1.00 12.05 N ATOM 64 CA PHE A 6 3.729 -13.343 -9.190 1.00 23.33 C ATOM 65 C PHE A 6 3.318 -13.461 -7.725 1.00 5.51 C ATOM 66 O PHE A 6 3.757 -14.366 -7.015 1.00 71.24 O ATOM 67 CB PHE A 6 4.973 -14.196 -9.452 1.00 53.41 C ATOM 68 CG PHE A 6 5.307 -14.335 -10.910 1.00 2.12 C ATOM 69 CD1 PHE A 6 4.322 -14.646 -11.833 1.00 64.14 C ATOM 70 CD2 PHE A 6 6.606 -14.154 -11.356 1.00 63.24 C ATOM 71 CE1 PHE A 6 4.628 -14.776 -13.175 1.00 51.41 C ATOM 72 CE2 PHE A 6 6.918 -14.282 -12.697 1.00 33.00 C ATOM 73 CZ PHE A 6 5.927 -14.592 -13.608 1.00 33.14 C ATOM 0 H PHE A 6 3.420 -11.608 -10.325 1.00 12.05 H new ATOM 0 HA PHE A 6 2.909 -13.707 -9.809 1.00 23.33 H new ATOM 0 HB2 PHE A 6 5.823 -13.754 -8.933 1.00 53.41 H new ATOM 0 HB3 PHE A 6 4.820 -15.188 -9.026 1.00 53.41 H new ATOM 0 HD1 PHE A 6 3.304 -14.788 -11.501 1.00 64.14 H new ATOM 0 HD2 PHE A 6 7.384 -13.910 -10.648 1.00 63.24 H new ATOM 0 HE1 PHE A 6 3.852 -15.021 -13.885 1.00 51.41 H new ATOM 0 HE2 PHE A 6 7.935 -14.140 -13.032 1.00 33.00 H new ATOM 0 HZ PHE A 6 6.167 -14.690 -14.656 1.00 33.14 H new ATOM 83 N LYS A 7 2.474 -12.537 -7.278 1.00 32.41 N ATOM 84 CA LYS A 7 2.002 -12.535 -5.898 1.00 73.34 C ATOM 85 C LYS A 7 0.496 -12.772 -5.838 1.00 50.03 C ATOM 86 O LYS A 7 -0.279 -12.069 -6.487 1.00 5.14 O ATOM 87 CB LYS A 7 2.347 -11.207 -5.221 1.00 63.13 C ATOM 88 CG LYS A 7 3.840 -10.936 -5.139 1.00 74.54 C ATOM 89 CD LYS A 7 4.512 -11.828 -4.109 1.00 64.12 C ATOM 90 CE LYS A 7 6.012 -11.583 -4.054 1.00 44.42 C ATOM 91 NZ LYS A 7 6.752 -12.775 -3.555 1.00 73.12 N ATOM 0 H LYS A 7 2.103 -11.780 -7.852 1.00 32.41 H new ATOM 0 HA LYS A 7 2.502 -13.346 -5.368 1.00 73.34 H new ATOM 0 HB2 LYS A 7 1.868 -10.395 -5.768 1.00 63.13 H new ATOM 0 HB3 LYS A 7 1.930 -11.203 -4.214 1.00 63.13 H new ATOM 0 HG2 LYS A 7 4.295 -11.100 -6.116 1.00 74.54 H new ATOM 0 HG3 LYS A 7 4.007 -9.890 -4.881 1.00 74.54 H new ATOM 0 HD2 LYS A 7 4.076 -11.644 -3.127 1.00 64.12 H new ATOM 0 HD3 LYS A 7 4.322 -12.873 -4.352 1.00 64.12 H new ATOM 0 HE2 LYS A 7 6.374 -11.321 -5.048 1.00 44.42 H new ATOM 0 HE3 LYS A 7 6.217 -10.731 -3.406 1.00 44.42 H new ATOM 0 HZ1 LYS A 7 7.771 -12.567 -3.533 1.00 73.12 H new ATOM 0 HZ2 LYS A 7 6.425 -13.010 -2.596 1.00 73.12 H new ATOM 0 HZ3 LYS A 7 6.577 -13.582 -4.187 1.00 73.12 H new ATOM 105 N ALA A 8 0.088 -13.765 -5.055 1.00 64.31 N ATOM 106 CA ALA A 8 -1.325 -14.092 -4.908 1.00 5.40 C ATOM 107 C ALA A 8 -2.141 -12.851 -4.561 1.00 72.41 C ATOM 108 O ALA A 8 -1.664 -11.957 -3.862 1.00 51.33 O ATOM 109 CB ALA A 8 -1.511 -15.163 -3.844 1.00 23.11 C ATOM 0 H ALA A 8 0.716 -14.357 -4.512 1.00 64.31 H new ATOM 0 HA ALA A 8 -1.685 -14.477 -5.862 1.00 5.40 H new ATOM 0 HB1 ALA A 8 -2.571 -15.397 -3.745 1.00 23.11 H new ATOM 0 HB2 ALA A 8 -0.966 -16.062 -4.133 1.00 23.11 H new ATOM 0 HB3 ALA A 8 -1.129 -14.799 -2.890 1.00 23.11 H new ATOM 115 N CYS A 9 -3.374 -12.804 -5.054 1.00 52.41 N ATOM 116 CA CYS A 9 -4.258 -11.673 -4.798 1.00 4.44 C ATOM 117 C CYS A 9 -5.636 -11.909 -5.409 1.00 23.34 C ATOM 118 O CYS A 9 -5.900 -12.967 -5.979 1.00 2.04 O ATOM 119 CB CYS A 9 -3.651 -10.387 -5.363 1.00 11.44 C ATOM 120 SG CYS A 9 -3.001 -10.553 -7.056 1.00 53.53 S ATOM 0 H CYS A 9 -3.784 -13.537 -5.633 1.00 52.41 H new ATOM 0 HA CYS A 9 -4.372 -11.570 -3.719 1.00 4.44 H new ATOM 0 HB2 CYS A 9 -4.410 -9.604 -5.352 1.00 11.44 H new ATOM 0 HB3 CYS A 9 -2.845 -10.059 -4.706 1.00 11.44 H new ATOM 125 N ASN A 10 -6.510 -10.916 -5.285 1.00 51.12 N ATOM 126 CA ASN A 10 -7.861 -11.016 -5.825 1.00 13.32 C ATOM 127 C ASN A 10 -8.123 -9.912 -6.845 1.00 5.31 C ATOM 128 O ASN A 10 -7.688 -8.771 -6.687 1.00 12.43 O ATOM 129 CB ASN A 10 -8.891 -10.936 -4.696 1.00 21.22 C ATOM 130 CG ASN A 10 -8.881 -9.590 -3.998 1.00 25.14 C ATOM 131 OD1 ASN A 10 -7.863 -8.898 -3.976 1.00 1.45 O ATOM 132 ND2 ASN A 10 -10.017 -9.213 -3.422 1.00 64.34 N ATOM 0 H ASN A 10 -6.307 -10.033 -4.816 1.00 51.12 H new ATOM 0 HA ASN A 10 -7.954 -11.979 -6.326 1.00 13.32 H new ATOM 0 HB2 ASN A 10 -9.885 -11.125 -5.101 1.00 21.22 H new ATOM 0 HB3 ASN A 10 -8.689 -11.721 -3.968 1.00 21.22 H new ATOM 0 HD21 ASN A 10 -10.070 -8.318 -2.936 1.00 64.34 H new ATOM 0 HD22 ASN A 10 -10.836 -9.819 -3.465 1.00 64.34 H new ATOM 139 N PRO A 11 -8.850 -10.257 -7.918 1.00 21.34 N ATOM 140 CA PRO A 11 -9.187 -9.310 -8.984 1.00 44.13 C ATOM 141 C PRO A 11 -10.185 -8.252 -8.526 1.00 62.03 C ATOM 142 O PRO A 11 -10.180 -7.125 -9.021 1.00 50.11 O ATOM 143 CB PRO A 11 -9.808 -10.199 -10.065 1.00 45.40 C ATOM 144 CG PRO A 11 -10.337 -11.379 -9.327 1.00 31.14 C ATOM 145 CD PRO A 11 -9.400 -11.599 -8.171 1.00 70.44 C ATOM 0 HA PRO A 11 -8.315 -8.750 -9.322 1.00 44.13 H new ATOM 0 HB2 PRO A 11 -10.602 -9.677 -10.599 1.00 45.40 H new ATOM 0 HB3 PRO A 11 -9.067 -10.496 -10.807 1.00 45.40 H new ATOM 0 HG2 PRO A 11 -11.353 -11.197 -8.977 1.00 31.14 H new ATOM 0 HG3 PRO A 11 -10.375 -12.257 -9.971 1.00 31.14 H new ATOM 0 HD2 PRO A 11 -9.923 -11.990 -7.298 1.00 70.44 H new ATOM 0 HD3 PRO A 11 -8.616 -12.314 -8.420 1.00 70.44 H new ATOM 153 N SER A 12 -11.039 -8.623 -7.578 1.00 55.51 N ATOM 154 CA SER A 12 -12.046 -7.706 -7.056 1.00 0.23 C ATOM 155 C SER A 12 -11.389 -6.517 -6.361 1.00 15.21 C ATOM 156 O SER A 12 -11.934 -5.414 -6.347 1.00 35.04 O ATOM 157 CB SER A 12 -12.972 -8.434 -6.079 1.00 62.13 C ATOM 158 OG SER A 12 -12.241 -9.314 -5.243 1.00 5.20 O ATOM 0 H SER A 12 -11.054 -9.551 -7.156 1.00 55.51 H new ATOM 0 HA SER A 12 -12.634 -7.335 -7.895 1.00 0.23 H new ATOM 0 HB2 SER A 12 -13.506 -7.706 -5.468 1.00 62.13 H new ATOM 0 HB3 SER A 12 -13.723 -8.995 -6.635 1.00 62.13 H new ATOM 0 HG SER A 12 -12.855 -9.766 -4.627 1.00 5.20 H new ATOM 164 N ASN A 13 -10.214 -6.751 -5.785 1.00 55.33 N ATOM 165 CA ASN A 13 -9.482 -5.700 -5.088 1.00 15.23 C ATOM 166 C ASN A 13 -8.017 -5.683 -5.513 1.00 55.23 C ATOM 167 O ASN A 13 -7.122 -5.516 -4.685 1.00 42.33 O ATOM 168 CB ASN A 13 -9.583 -5.898 -3.574 1.00 31.11 C ATOM 169 CG ASN A 13 -9.511 -4.588 -2.813 1.00 71.21 C ATOM 170 OD1 ASN A 13 -10.277 -3.661 -3.077 1.00 70.32 O ATOM 171 ND2 ASN A 13 -8.587 -4.506 -1.863 1.00 32.22 N ATOM 0 H ASN A 13 -9.749 -7.659 -5.787 1.00 55.33 H new ATOM 0 HA ASN A 13 -9.930 -4.742 -5.354 1.00 15.23 H new ATOM 0 HB2 ASN A 13 -10.521 -6.401 -3.338 1.00 31.11 H new ATOM 0 HB3 ASN A 13 -8.778 -6.553 -3.242 1.00 31.11 H new ATOM 0 HD21 ASN A 13 -8.491 -3.649 -1.318 1.00 32.22 H new ATOM 0 HD22 ASN A 13 -7.973 -5.300 -1.678 1.00 32.22 H new ATOM 178 N ASP A 14 -7.782 -5.856 -6.809 1.00 64.10 N ATOM 179 CA ASP A 14 -6.426 -5.859 -7.346 1.00 23.13 C ATOM 180 C ASP A 14 -5.648 -4.639 -6.864 1.00 2.53 C ATOM 181 O ASP A 14 -6.138 -3.512 -6.933 1.00 51.13 O ATOM 182 CB ASP A 14 -6.460 -5.887 -8.875 1.00 5.34 C ATOM 183 CG ASP A 14 -5.155 -5.420 -9.491 1.00 55.10 C ATOM 184 OD1 ASP A 14 -4.085 -5.764 -8.947 1.00 0.20 O ATOM 185 OD2 ASP A 14 -5.205 -4.712 -10.518 1.00 53.50 O ATOM 0 H ASP A 14 -8.512 -5.996 -7.507 1.00 64.10 H new ATOM 0 HA ASP A 14 -5.921 -6.755 -6.985 1.00 23.13 H new ATOM 0 HB2 ASP A 14 -6.676 -6.901 -9.212 1.00 5.34 H new ATOM 0 HB3 ASP A 14 -7.273 -5.253 -9.229 1.00 5.34 H new ATOM 190 N GLN A 15 -4.434 -4.872 -6.375 1.00 13.25 N ATOM 191 CA GLN A 15 -3.590 -3.791 -5.879 1.00 70.03 C ATOM 192 C GLN A 15 -2.126 -4.043 -6.222 1.00 64.34 C ATOM 193 O GLN A 15 -1.229 -3.707 -5.449 1.00 22.05 O ATOM 194 CB GLN A 15 -3.753 -3.641 -4.366 1.00 0.22 C ATOM 195 CG GLN A 15 -5.015 -2.896 -3.961 1.00 22.13 C ATOM 196 CD GLN A 15 -5.459 -3.226 -2.549 1.00 54.24 C ATOM 197 OE1 GLN A 15 -5.605 -4.394 -2.189 1.00 72.21 O ATOM 198 NE2 GLN A 15 -5.677 -2.195 -1.741 1.00 74.11 N ATOM 0 H GLN A 15 -4.013 -5.799 -6.312 1.00 13.25 H new ATOM 0 HA GLN A 15 -3.904 -2.867 -6.364 1.00 70.03 H new ATOM 0 HB2 GLN A 15 -3.763 -4.631 -3.910 1.00 0.22 H new ATOM 0 HB3 GLN A 15 -2.886 -3.115 -3.966 1.00 0.22 H new ATOM 0 HG2 GLN A 15 -4.841 -1.823 -4.042 1.00 22.13 H new ATOM 0 HG3 GLN A 15 -5.817 -3.142 -4.657 1.00 22.13 H new ATOM 0 HE21 GLN A 15 -5.543 -1.243 -2.082 1.00 74.11 H new ATOM 0 HE22 GLN A 15 -5.978 -2.355 -0.780 1.00 74.11 H new ATOM 207 N CYS A 16 -1.890 -4.638 -7.387 1.00 41.22 N ATOM 208 CA CYS A 16 -0.535 -4.937 -7.833 1.00 45.54 C ATOM 209 C CYS A 16 0.238 -3.653 -8.124 1.00 53.15 C ATOM 210 O CYS A 16 -0.334 -2.563 -8.147 1.00 13.41 O ATOM 211 CB CYS A 16 -0.569 -5.818 -9.083 1.00 74.33 C ATOM 212 SG CYS A 16 -1.458 -7.392 -8.858 1.00 74.23 S ATOM 0 H CYS A 16 -2.621 -4.923 -8.039 1.00 41.22 H new ATOM 0 HA CYS A 16 -0.026 -5.474 -7.032 1.00 45.54 H new ATOM 0 HB2 CYS A 16 -1.037 -5.261 -9.895 1.00 74.33 H new ATOM 0 HB3 CYS A 16 0.454 -6.032 -9.392 1.00 74.33 H new ATOM 217 N CYS A 17 1.540 -3.790 -8.347 1.00 64.42 N ATOM 218 CA CYS A 17 2.392 -2.643 -8.637 1.00 25.42 C ATOM 219 C CYS A 17 2.223 -2.191 -10.084 1.00 72.54 C ATOM 220 O CYS A 17 2.964 -2.617 -10.971 1.00 30.04 O ATOM 221 CB CYS A 17 3.858 -2.990 -8.367 1.00 42.55 C ATOM 222 SG CYS A 17 4.240 -3.296 -6.613 1.00 34.13 S ATOM 0 H CYS A 17 2.029 -4.685 -8.332 1.00 64.42 H new ATOM 0 HA CYS A 17 2.092 -1.824 -7.983 1.00 25.42 H new ATOM 0 HB2 CYS A 17 4.123 -3.875 -8.945 1.00 42.55 H new ATOM 0 HB3 CYS A 17 4.485 -2.175 -8.727 1.00 42.55 H new ATOM 227 N LYS A 18 1.242 -1.326 -10.317 1.00 32.01 N ATOM 228 CA LYS A 18 0.974 -0.814 -11.656 1.00 0.24 C ATOM 229 C LYS A 18 2.248 -0.272 -12.296 1.00 0.34 C ATOM 230 O LYS A 18 2.427 -0.354 -13.511 1.00 21.03 O ATOM 231 CB LYS A 18 -0.089 0.285 -11.600 1.00 52.51 C ATOM 232 CG LYS A 18 -1.403 -0.170 -10.989 1.00 53.44 C ATOM 233 CD LYS A 18 -2.215 -1.002 -11.968 1.00 45.12 C ATOM 234 CE LYS A 18 -3.240 -1.865 -11.249 1.00 70.24 C ATOM 235 NZ LYS A 18 -4.237 -1.042 -10.510 1.00 73.44 N ATOM 0 H LYS A 18 0.619 -0.964 -9.595 1.00 32.01 H new ATOM 0 HA LYS A 18 0.604 -1.638 -12.266 1.00 0.24 H new ATOM 0 HB2 LYS A 18 0.299 1.125 -11.023 1.00 52.51 H new ATOM 0 HB3 LYS A 18 -0.275 0.651 -12.610 1.00 52.51 H new ATOM 0 HG2 LYS A 18 -1.204 -0.755 -10.091 1.00 53.44 H new ATOM 0 HG3 LYS A 18 -1.983 0.700 -10.681 1.00 53.44 H new ATOM 0 HD2 LYS A 18 -2.722 -0.344 -12.673 1.00 45.12 H new ATOM 0 HD3 LYS A 18 -1.547 -1.637 -12.549 1.00 45.12 H new ATOM 0 HE2 LYS A 18 -3.755 -2.496 -11.973 1.00 70.24 H new ATOM 0 HE3 LYS A 18 -2.730 -2.530 -10.552 1.00 70.24 H new ATOM 0 HZ1 LYS A 18 -4.957 -1.664 -10.090 1.00 73.44 H new ATOM 0 HZ2 LYS A 18 -3.757 -0.509 -9.757 1.00 73.44 H new ATOM 0 HZ3 LYS A 18 -4.694 -0.378 -11.167 1.00 73.44 H new ATOM 249 N SER A 19 3.131 0.281 -11.470 1.00 13.32 N ATOM 250 CA SER A 19 4.387 0.839 -11.956 1.00 63.10 C ATOM 251 C SER A 19 5.160 -0.193 -12.773 1.00 13.15 C ATOM 252 O SER A 19 5.819 0.145 -13.756 1.00 32.41 O ATOM 253 CB SER A 19 5.243 1.322 -10.783 1.00 51.24 C ATOM 254 OG SER A 19 6.600 1.462 -11.166 1.00 41.50 O ATOM 0 H SER A 19 2.999 0.354 -10.461 1.00 13.32 H new ATOM 0 HA SER A 19 4.154 1.687 -12.600 1.00 63.10 H new ATOM 0 HB2 SER A 19 4.864 2.278 -10.421 1.00 51.24 H new ATOM 0 HB3 SER A 19 5.166 0.615 -9.957 1.00 51.24 H new ATOM 0 HG SER A 19 7.126 1.773 -10.400 1.00 41.50 H new ATOM 260 N SER A 20 5.073 -1.452 -12.357 1.00 31.40 N ATOM 261 CA SER A 20 5.766 -2.534 -13.046 1.00 61.34 C ATOM 262 C SER A 20 4.825 -3.259 -14.005 1.00 4.43 C ATOM 263 O SER A 20 5.057 -4.412 -14.369 1.00 5.42 O ATOM 264 CB SER A 20 6.343 -3.525 -12.034 1.00 63.50 C ATOM 265 OG SER A 20 7.694 -3.219 -11.734 1.00 30.42 O ATOM 0 H SER A 20 4.529 -1.748 -11.546 1.00 31.40 H new ATOM 0 HA SER A 20 6.582 -2.099 -13.624 1.00 61.34 H new ATOM 0 HB2 SER A 20 5.750 -3.503 -11.120 1.00 63.50 H new ATOM 0 HB3 SER A 20 6.276 -4.537 -12.433 1.00 63.50 H new ATOM 0 HG SER A 20 8.039 -3.866 -11.084 1.00 30.42 H new ATOM 271 N LYS A 21 3.762 -2.573 -14.410 1.00 74.41 N ATOM 272 CA LYS A 21 2.785 -3.148 -15.327 1.00 75.30 C ATOM 273 C LYS A 21 2.330 -4.523 -14.847 1.00 4.15 C ATOM 274 O LYS A 21 2.503 -5.524 -15.543 1.00 42.24 O ATOM 275 CB LYS A 21 3.378 -3.258 -16.734 1.00 35.25 C ATOM 276 CG LYS A 21 2.347 -3.122 -17.841 1.00 34.24 C ATOM 277 CD LYS A 21 1.589 -4.421 -18.060 1.00 22.11 C ATOM 278 CE LYS A 21 0.342 -4.492 -17.192 1.00 71.43 C ATOM 279 NZ LYS A 21 -0.899 -4.271 -17.985 1.00 42.15 N ATOM 0 H LYS A 21 3.555 -1.618 -14.118 1.00 74.41 H new ATOM 0 HA LYS A 21 1.918 -2.487 -15.355 1.00 75.30 H new ATOM 0 HB2 LYS A 21 4.138 -2.487 -16.860 1.00 35.25 H new ATOM 0 HB3 LYS A 21 3.881 -4.220 -16.833 1.00 35.25 H new ATOM 0 HG2 LYS A 21 1.644 -2.328 -17.589 1.00 34.24 H new ATOM 0 HG3 LYS A 21 2.842 -2.828 -18.767 1.00 34.24 H new ATOM 0 HD2 LYS A 21 1.308 -4.507 -19.110 1.00 22.11 H new ATOM 0 HD3 LYS A 21 2.240 -5.266 -17.834 1.00 22.11 H new ATOM 0 HE2 LYS A 21 0.293 -5.466 -16.705 1.00 71.43 H new ATOM 0 HE3 LYS A 21 0.406 -3.744 -16.402 1.00 71.43 H new ATOM 0 HZ1 LYS A 21 -1.727 -4.327 -17.358 1.00 42.15 H new ATOM 0 HZ2 LYS A 21 -0.864 -3.331 -18.429 1.00 42.15 H new ATOM 0 HZ3 LYS A 21 -0.974 -5.000 -18.723 1.00 42.15 H new ATOM 293 N LEU A 22 1.748 -4.565 -13.653 1.00 40.33 N ATOM 294 CA LEU A 22 1.267 -5.817 -13.080 1.00 61.11 C ATOM 295 C LEU A 22 -0.215 -5.723 -12.733 1.00 72.32 C ATOM 296 O LEU A 22 -0.680 -4.706 -12.219 1.00 53.24 O ATOM 297 CB LEU A 22 2.074 -6.172 -11.830 1.00 12.53 C ATOM 298 CG LEU A 22 3.586 -6.298 -12.020 1.00 73.40 C ATOM 299 CD1 LEU A 22 4.323 -5.791 -10.790 1.00 71.24 C ATOM 300 CD2 LEU A 22 3.967 -7.742 -12.315 1.00 12.10 C ATOM 0 H LEU A 22 1.598 -3.746 -13.063 1.00 40.33 H new ATOM 0 HA LEU A 22 1.398 -6.603 -13.824 1.00 61.11 H new ATOM 0 HB2 LEU A 22 1.885 -5.412 -11.072 1.00 12.53 H new ATOM 0 HB3 LEU A 22 1.698 -7.116 -11.435 1.00 12.53 H new ATOM 0 HG LEU A 22 3.879 -5.684 -12.872 1.00 73.40 H new ATOM 0 HD11 LEU A 22 5.398 -5.889 -10.944 1.00 71.24 H new ATOM 0 HD12 LEU A 22 4.074 -4.743 -10.623 1.00 71.24 H new ATOM 0 HD13 LEU A 22 4.026 -6.377 -9.921 1.00 71.24 H new ATOM 0 HD21 LEU A 22 5.047 -7.814 -12.447 1.00 12.10 H new ATOM 0 HD22 LEU A 22 3.661 -8.376 -11.483 1.00 12.10 H new ATOM 0 HD23 LEU A 22 3.467 -8.071 -13.226 1.00 12.10 H new ATOM 312 N VAL A 23 -0.953 -6.793 -13.016 1.00 3.35 N ATOM 313 CA VAL A 23 -2.382 -6.833 -12.730 1.00 40.34 C ATOM 314 C VAL A 23 -2.814 -8.224 -12.282 1.00 31.21 C ATOM 315 O VAL A 23 -2.402 -9.231 -12.859 1.00 43.42 O ATOM 316 CB VAL A 23 -3.212 -6.421 -13.961 1.00 65.32 C ATOM 317 CG1 VAL A 23 -4.699 -6.477 -13.646 1.00 44.00 C ATOM 318 CG2 VAL A 23 -2.810 -5.032 -14.434 1.00 30.23 C ATOM 0 H VAL A 23 -0.584 -7.643 -13.443 1.00 3.35 H new ATOM 0 HA VAL A 23 -2.564 -6.122 -11.924 1.00 40.34 H new ATOM 0 HB VAL A 23 -3.009 -7.127 -14.767 1.00 65.32 H new ATOM 0 HG11 VAL A 23 -5.269 -6.183 -14.527 1.00 44.00 H new ATOM 0 HG12 VAL A 23 -4.972 -7.493 -13.360 1.00 44.00 H new ATOM 0 HG13 VAL A 23 -4.923 -5.796 -12.825 1.00 44.00 H new ATOM 0 HG21 VAL A 23 -3.406 -4.757 -15.304 1.00 30.23 H new ATOM 0 HG22 VAL A 23 -2.982 -4.311 -13.634 1.00 30.23 H new ATOM 0 HG23 VAL A 23 -1.754 -5.031 -14.703 1.00 30.23 H new ATOM 328 N CYS A 24 -3.648 -8.274 -11.249 1.00 32.33 N ATOM 329 CA CYS A 24 -4.138 -9.542 -10.721 1.00 63.12 C ATOM 330 C CYS A 24 -5.202 -10.138 -11.638 1.00 64.44 C ATOM 331 O CYS A 24 -6.306 -9.607 -11.753 1.00 41.10 O ATOM 332 CB CYS A 24 -4.711 -9.347 -9.316 1.00 52.44 C ATOM 333 SG CYS A 24 -4.587 -10.819 -8.251 1.00 21.10 S ATOM 0 H CYS A 24 -3.999 -7.450 -10.760 1.00 32.33 H new ATOM 0 HA CYS A 24 -3.298 -10.234 -10.670 1.00 63.12 H new ATOM 0 HB2 CYS A 24 -4.191 -8.519 -8.835 1.00 52.44 H new ATOM 0 HB3 CYS A 24 -5.759 -9.059 -9.399 1.00 52.44 H new ATOM 338 N SER A 25 -4.860 -11.246 -12.289 1.00 75.03 N ATOM 339 CA SER A 25 -5.784 -11.913 -13.199 1.00 73.22 C ATOM 340 C SER A 25 -6.883 -12.635 -12.425 1.00 23.51 C ATOM 341 O SER A 25 -6.671 -13.083 -11.298 1.00 12.45 O ATOM 342 CB SER A 25 -5.032 -12.907 -14.086 1.00 24.12 C ATOM 343 OG SER A 25 -5.665 -13.048 -15.346 1.00 20.04 O ATOM 0 H SER A 25 -3.951 -11.700 -12.203 1.00 75.03 H new ATOM 0 HA SER A 25 -6.246 -11.153 -13.829 1.00 73.22 H new ATOM 0 HB2 SER A 25 -4.006 -12.569 -14.227 1.00 24.12 H new ATOM 0 HB3 SER A 25 -4.983 -13.876 -13.590 1.00 24.12 H new ATOM 0 HG SER A 25 -5.164 -13.687 -15.894 1.00 20.04 H new ATOM 349 N ARG A 26 -8.056 -12.745 -13.039 1.00 33.32 N ATOM 350 CA ARG A 26 -9.189 -13.412 -12.408 1.00 11.22 C ATOM 351 C ARG A 26 -9.032 -14.928 -12.471 1.00 71.25 C ATOM 352 O ARG A 26 -9.556 -15.654 -11.626 1.00 2.22 O ATOM 353 CB ARG A 26 -10.496 -12.995 -13.086 1.00 4.34 C ATOM 354 CG ARG A 26 -10.851 -11.532 -12.875 1.00 50.01 C ATOM 355 CD ARG A 26 -11.712 -10.999 -14.010 1.00 31.14 C ATOM 356 NE ARG A 26 -11.012 -11.033 -15.291 1.00 22.13 N ATOM 357 CZ ARG A 26 -11.628 -10.990 -16.467 1.00 13.34 C ATOM 358 NH1 ARG A 26 -12.951 -10.910 -16.523 1.00 65.51 N ATOM 359 NH2 ARG A 26 -10.922 -11.025 -17.589 1.00 43.12 N ATOM 0 H ARG A 26 -8.247 -12.381 -13.973 1.00 33.32 H new ATOM 0 HA ARG A 26 -9.218 -13.111 -11.361 1.00 11.22 H new ATOM 0 HB2 ARG A 26 -10.419 -13.191 -14.155 1.00 4.34 H new ATOM 0 HB3 ARG A 26 -11.307 -13.616 -12.705 1.00 4.34 H new ATOM 0 HG2 ARG A 26 -11.381 -11.418 -11.930 1.00 50.01 H new ATOM 0 HG3 ARG A 26 -9.938 -10.942 -12.801 1.00 50.01 H new ATOM 0 HD2 ARG A 26 -12.625 -11.590 -14.080 1.00 31.14 H new ATOM 0 HD3 ARG A 26 -12.011 -9.975 -13.788 1.00 31.14 H new ATOM 0 HE ARG A 26 -9.994 -11.093 -15.282 1.00 22.13 H new ATOM 0 HH11 ARG A 26 -13.497 -10.881 -15.662 1.00 65.51 H new ATOM 0 HH12 ARG A 26 -13.422 -10.877 -17.427 1.00 65.51 H new ATOM 0 HH21 ARG A 26 -9.905 -11.085 -17.550 1.00 43.12 H new ATOM 0 HH22 ARG A 26 -11.396 -10.992 -18.491 1.00 43.12 H new ATOM 373 N LYS A 27 -8.308 -15.401 -13.480 1.00 42.01 N ATOM 374 CA LYS A 27 -8.080 -16.831 -13.655 1.00 53.53 C ATOM 375 C LYS A 27 -6.817 -17.274 -12.924 1.00 34.02 C ATOM 376 O LYS A 27 -6.779 -18.349 -12.325 1.00 31.35 O ATOM 377 CB LYS A 27 -7.967 -17.171 -15.143 1.00 31.41 C ATOM 378 CG LYS A 27 -7.793 -18.655 -15.415 1.00 63.43 C ATOM 379 CD LYS A 27 -8.060 -18.990 -16.873 1.00 55.01 C ATOM 380 CE LYS A 27 -7.462 -20.335 -17.255 1.00 74.32 C ATOM 381 NZ LYS A 27 -8.163 -20.943 -18.421 1.00 3.34 N ATOM 0 H LYS A 27 -7.869 -14.814 -14.190 1.00 42.01 H new ATOM 0 HA LYS A 27 -8.930 -17.364 -13.230 1.00 53.53 H new ATOM 0 HB2 LYS A 27 -8.861 -16.818 -15.657 1.00 31.41 H new ATOM 0 HB3 LYS A 27 -7.121 -16.630 -15.568 1.00 31.41 H new ATOM 0 HG2 LYS A 27 -6.780 -18.958 -15.151 1.00 63.43 H new ATOM 0 HG3 LYS A 27 -8.472 -19.224 -14.780 1.00 63.43 H new ATOM 0 HD2 LYS A 27 -9.135 -19.004 -17.053 1.00 55.01 H new ATOM 0 HD3 LYS A 27 -7.641 -18.210 -17.509 1.00 55.01 H new ATOM 0 HE2 LYS A 27 -6.406 -20.209 -17.492 1.00 74.32 H new ATOM 0 HE3 LYS A 27 -7.519 -21.013 -16.403 1.00 74.32 H new ATOM 0 HZ1 LYS A 27 -7.726 -21.858 -18.650 1.00 3.34 H new ATOM 0 HZ2 LYS A 27 -9.166 -21.087 -18.186 1.00 3.34 H new ATOM 0 HZ3 LYS A 27 -8.087 -20.308 -19.241 1.00 3.34 H new ATOM 395 N THR A 28 -5.785 -16.438 -12.975 1.00 64.42 N ATOM 396 CA THR A 28 -4.521 -16.744 -12.317 1.00 65.25 C ATOM 397 C THR A 28 -4.551 -16.335 -10.849 1.00 75.04 C ATOM 398 O THR A 28 -3.906 -16.959 -10.008 1.00 23.45 O ATOM 399 CB THR A 28 -3.341 -16.037 -13.011 1.00 61.00 C ATOM 400 OG1 THR A 28 -3.189 -14.712 -12.490 1.00 54.22 O ATOM 401 CG2 THR A 28 -3.556 -15.974 -14.516 1.00 33.54 C ATOM 0 H THR A 28 -5.800 -15.544 -13.465 1.00 64.42 H new ATOM 0 HA THR A 28 -4.382 -17.823 -12.387 1.00 65.25 H new ATOM 0 HB THR A 28 -2.436 -16.611 -12.813 1.00 61.00 H new ATOM 0 HG1 THR A 28 -2.384 -14.670 -11.933 1.00 54.22 H new ATOM 0 HG21 THR A 28 -2.710 -15.471 -14.984 1.00 33.54 H new ATOM 0 HG22 THR A 28 -3.642 -16.985 -14.914 1.00 33.54 H new ATOM 0 HG23 THR A 28 -4.471 -15.421 -14.730 1.00 33.54 H new ATOM 409 N ARG A 29 -5.306 -15.283 -10.549 1.00 33.31 N ATOM 410 CA ARG A 29 -5.421 -14.791 -9.181 1.00 43.34 C ATOM 411 C ARG A 29 -4.063 -14.341 -8.650 1.00 63.41 C ATOM 412 O ARG A 29 -3.786 -14.450 -7.455 1.00 40.15 O ATOM 413 CB ARG A 29 -6.002 -15.875 -8.273 1.00 33.40 C ATOM 414 CG ARG A 29 -7.509 -16.030 -8.397 1.00 72.42 C ATOM 415 CD ARG A 29 -8.100 -16.724 -7.180 1.00 31.22 C ATOM 416 NE ARG A 29 -8.447 -15.776 -6.124 1.00 62.42 N ATOM 417 CZ ARG A 29 -9.119 -16.111 -5.028 1.00 51.53 C ATOM 418 NH1 ARG A 29 -9.514 -17.363 -4.845 1.00 54.30 N ATOM 419 NH2 ARG A 29 -9.397 -15.191 -4.113 1.00 23.23 N ATOM 0 H ARG A 29 -5.847 -14.755 -11.234 1.00 33.31 H new ATOM 0 HA ARG A 29 -6.093 -13.933 -9.185 1.00 43.34 H new ATOM 0 HB2 ARG A 29 -5.527 -16.827 -8.508 1.00 33.40 H new ATOM 0 HB3 ARG A 29 -5.753 -15.642 -7.238 1.00 33.40 H new ATOM 0 HG2 ARG A 29 -7.968 -15.049 -8.516 1.00 72.42 H new ATOM 0 HG3 ARG A 29 -7.744 -16.603 -9.294 1.00 72.42 H new ATOM 0 HD2 ARG A 29 -8.990 -17.279 -7.476 1.00 31.22 H new ATOM 0 HD3 ARG A 29 -7.385 -17.451 -6.794 1.00 31.22 H new ATOM 0 HE ARG A 29 -8.158 -14.804 -6.234 1.00 62.42 H new ATOM 0 HH11 ARG A 29 -9.302 -18.072 -5.547 1.00 54.30 H new ATOM 0 HH12 ARG A 29 -10.030 -17.617 -4.002 1.00 54.30 H new ATOM 0 HH21 ARG A 29 -9.095 -14.227 -4.251 1.00 23.23 H new ATOM 0 HH22 ARG A 29 -9.913 -15.448 -3.272 1.00 23.23 H new ATOM 433 N TRP A 30 -3.220 -13.838 -9.545 1.00 15.11 N ATOM 434 CA TRP A 30 -1.891 -13.373 -9.166 1.00 10.20 C ATOM 435 C TRP A 30 -1.392 -12.304 -10.133 1.00 31.45 C ATOM 436 O TRP A 30 -1.753 -12.301 -11.310 1.00 1.11 O ATOM 437 CB TRP A 30 -0.909 -14.545 -9.131 1.00 10.13 C ATOM 438 CG TRP A 30 -0.434 -14.963 -10.489 1.00 74.34 C ATOM 439 CD1 TRP A 30 0.254 -14.199 -11.388 1.00 74.44 C ATOM 440 CD2 TRP A 30 -0.615 -16.244 -11.103 1.00 63.13 C ATOM 441 NE1 TRP A 30 0.512 -14.928 -12.524 1.00 71.22 N ATOM 442 CE2 TRP A 30 -0.010 -16.186 -12.374 1.00 44.10 C ATOM 443 CE3 TRP A 30 -1.226 -17.435 -10.703 1.00 14.14 C ATOM 444 CZ2 TRP A 30 -0.001 -17.273 -13.244 1.00 40.55 C ATOM 445 CZ3 TRP A 30 -1.217 -18.512 -11.568 1.00 33.42 C ATOM 446 CH2 TRP A 30 -0.607 -18.426 -12.826 1.00 54.24 C ATOM 0 H TRP A 30 -3.433 -13.742 -10.538 1.00 15.11 H new ATOM 0 HA TRP A 30 -1.957 -12.934 -8.171 1.00 10.20 H new ATOM 0 HB2 TRP A 30 -0.048 -14.270 -8.522 1.00 10.13 H new ATOM 0 HB3 TRP A 30 -1.386 -15.395 -8.643 1.00 10.13 H new ATOM 0 HD1 TRP A 30 0.552 -13.173 -11.229 1.00 74.44 H new ATOM 0 HE1 TRP A 30 1.011 -14.588 -13.346 1.00 71.22 H new ATOM 0 HE3 TRP A 30 -1.697 -17.512 -9.734 1.00 14.14 H new ATOM 0 HZ2 TRP A 30 0.468 -17.208 -14.215 1.00 40.55 H new ATOM 0 HZ3 TRP A 30 -1.689 -19.437 -11.269 1.00 33.42 H new ATOM 0 HH2 TRP A 30 -0.615 -19.287 -13.479 1.00 54.24 H new ATOM 457 N CYS A 31 -0.560 -11.399 -9.629 1.00 14.32 N ATOM 458 CA CYS A 31 -0.012 -10.325 -10.448 1.00 3.55 C ATOM 459 C CYS A 31 0.873 -10.884 -11.558 1.00 34.40 C ATOM 460 O CYS A 31 1.941 -11.438 -11.297 1.00 32.31 O ATOM 461 CB CYS A 31 0.793 -9.354 -9.580 1.00 73.03 C ATOM 462 SG CYS A 31 -0.122 -8.708 -8.143 1.00 42.14 S ATOM 0 H CYS A 31 -0.251 -11.388 -8.657 1.00 14.32 H new ATOM 0 HA CYS A 31 -0.844 -9.790 -10.906 1.00 3.55 H new ATOM 0 HB2 CYS A 31 1.693 -9.859 -9.228 1.00 73.03 H new ATOM 0 HB3 CYS A 31 1.118 -8.516 -10.197 1.00 73.03 H new ATOM 467 N LYS A 32 0.420 -10.736 -12.798 1.00 43.24 N ATOM 468 CA LYS A 32 1.169 -11.224 -13.950 1.00 63.21 C ATOM 469 C LYS A 32 1.821 -10.070 -14.705 1.00 11.22 C ATOM 470 O LYS A 32 1.302 -8.954 -14.718 1.00 40.42 O ATOM 471 CB LYS A 32 0.248 -12.006 -14.889 1.00 60.03 C ATOM 472 CG LYS A 32 -0.664 -11.122 -15.721 1.00 55.34 C ATOM 473 CD LYS A 32 -1.896 -11.877 -16.192 1.00 31.33 C ATOM 474 CE LYS A 32 -2.365 -11.387 -17.553 1.00 11.52 C ATOM 475 NZ LYS A 32 -3.064 -12.456 -18.318 1.00 22.44 N ATOM 0 H LYS A 32 -0.463 -10.282 -13.031 1.00 43.24 H new ATOM 0 HA LYS A 32 1.955 -11.886 -13.586 1.00 63.21 H new ATOM 0 HB2 LYS A 32 0.857 -12.616 -15.556 1.00 60.03 H new ATOM 0 HB3 LYS A 32 -0.362 -12.690 -14.299 1.00 60.03 H new ATOM 0 HG2 LYS A 32 -0.969 -10.257 -15.132 1.00 55.34 H new ATOM 0 HG3 LYS A 32 -0.116 -10.743 -16.584 1.00 55.34 H new ATOM 0 HD2 LYS A 32 -1.672 -12.943 -16.245 1.00 31.33 H new ATOM 0 HD3 LYS A 32 -2.698 -11.756 -15.464 1.00 31.33 H new ATOM 0 HE2 LYS A 32 -3.035 -10.537 -17.422 1.00 11.52 H new ATOM 0 HE3 LYS A 32 -1.508 -11.032 -18.126 1.00 11.52 H new ATOM 0 HZ1 LYS A 32 -3.368 -12.081 -19.239 1.00 22.44 H new ATOM 0 HZ2 LYS A 32 -2.417 -13.257 -18.466 1.00 22.44 H new ATOM 0 HZ3 LYS A 32 -3.896 -12.778 -17.784 1.00 22.44 H new ATOM 489 N TRP A 33 2.958 -10.347 -15.332 1.00 42.50 N ATOM 490 CA TRP A 33 3.679 -9.330 -16.090 1.00 64.53 C ATOM 491 C TRP A 33 3.177 -9.266 -17.528 1.00 41.25 C ATOM 492 O TRP A 33 3.402 -10.185 -18.315 1.00 22.31 O ATOM 493 CB TRP A 33 5.181 -9.622 -16.074 1.00 33.40 C ATOM 494 CG TRP A 33 6.027 -8.388 -16.160 1.00 32.23 C ATOM 495 CD1 TRP A 33 5.647 -7.166 -16.636 1.00 1.34 C ATOM 496 CD2 TRP A 33 7.395 -8.258 -15.760 1.00 24.00 C ATOM 497 NE1 TRP A 33 6.697 -6.283 -16.556 1.00 25.41 N ATOM 498 CE2 TRP A 33 7.781 -6.929 -16.021 1.00 41.34 C ATOM 499 CE3 TRP A 33 8.332 -9.134 -15.205 1.00 31.11 C ATOM 500 CZ2 TRP A 33 9.062 -6.458 -15.747 1.00 65.13 C ATOM 501 CZ3 TRP A 33 9.603 -8.666 -14.934 1.00 3.43 C ATOM 502 CH2 TRP A 33 9.959 -7.338 -15.204 1.00 42.41 C ATOM 0 H TRP A 33 3.401 -11.266 -15.331 1.00 42.50 H new ATOM 0 HA TRP A 33 3.498 -8.364 -15.618 1.00 64.53 H new ATOM 0 HB2 TRP A 33 5.429 -10.161 -15.160 1.00 33.40 H new ATOM 0 HB3 TRP A 33 5.425 -10.280 -16.908 1.00 33.40 H new ATOM 0 HD1 TRP A 33 4.666 -6.928 -17.019 1.00 1.34 H new ATOM 0 HE1 TRP A 33 6.673 -5.306 -16.847 1.00 25.41 H new ATOM 0 HE3 TRP A 33 8.067 -10.159 -14.992 1.00 31.11 H new ATOM 0 HZ2 TRP A 33 9.338 -5.435 -15.955 1.00 65.13 H new ATOM 0 HZ3 TRP A 33 10.335 -9.335 -14.507 1.00 3.43 H new ATOM 0 HH2 TRP A 33 10.961 -7.002 -14.979 1.00 42.41 H new ATOM 513 N GLN A 34 2.497 -8.175 -17.865 1.00 12.33 N ATOM 514 CA GLN A 34 1.963 -7.992 -19.209 1.00 72.22 C ATOM 515 C GLN A 34 2.899 -7.135 -20.055 1.00 13.11 C ATOM 516 O GLN A 34 3.595 -6.262 -19.536 1.00 25.43 O ATOM 517 CB GLN A 34 0.577 -7.347 -19.147 1.00 43.22 C ATOM 518 CG GLN A 34 -0.562 -8.328 -19.373 1.00 44.03 C ATOM 519 CD GLN A 34 -0.427 -9.087 -20.678 1.00 71.54 C ATOM 520 OE1 GLN A 34 -0.265 -10.308 -20.686 1.00 20.12 O ATOM 521 NE2 GLN A 34 -0.494 -8.368 -21.792 1.00 51.42 N ATOM 0 H GLN A 34 2.303 -7.404 -17.226 1.00 12.33 H new ATOM 0 HA GLN A 34 1.878 -8.973 -19.676 1.00 72.22 H new ATOM 0 HB2 GLN A 34 0.449 -6.873 -18.174 1.00 43.22 H new ATOM 0 HB3 GLN A 34 0.519 -6.557 -19.896 1.00 43.22 H new ATOM 0 HG2 GLN A 34 -0.595 -9.037 -18.546 1.00 44.03 H new ATOM 0 HG3 GLN A 34 -1.509 -7.788 -19.367 1.00 44.03 H new ATOM 0 HE21 GLN A 34 -0.629 -7.358 -21.740 1.00 51.42 H new ATOM 0 HE22 GLN A 34 -0.410 -8.825 -22.700 1.00 51.42 H new ATOM 530 N ILE A 35 2.910 -7.389 -21.359 1.00 35.41 N ATOM 531 CA ILE A 35 3.759 -6.640 -22.276 1.00 25.21 C ATOM 532 C ILE A 35 3.479 -5.144 -22.187 1.00 52.04 C ATOM 533 O ILE A 35 2.350 -4.727 -21.927 1.00 21.53 O ATOM 534 CB ILE A 35 3.562 -7.103 -23.732 1.00 2.14 C ATOM 535 CG1 ILE A 35 2.090 -6.989 -24.131 1.00 14.12 C ATOM 536 CG2 ILE A 35 4.054 -8.532 -23.904 1.00 64.04 C ATOM 537 CD1 ILE A 35 1.848 -7.181 -25.612 1.00 4.32 C ATOM 0 H ILE A 35 2.340 -8.108 -21.804 1.00 35.41 H new ATOM 0 HA ILE A 35 4.790 -6.832 -21.979 1.00 25.21 H new ATOM 0 HB ILE A 35 4.147 -6.457 -24.386 1.00 2.14 H new ATOM 0 HG12 ILE A 35 1.514 -7.731 -23.578 1.00 14.12 H new ATOM 0 HG13 ILE A 35 1.716 -6.009 -23.834 1.00 14.12 H new ATOM 0 HG21 ILE A 35 3.908 -8.845 -24.938 1.00 64.04 H new ATOM 0 HG22 ILE A 35 5.114 -8.584 -23.655 1.00 64.04 H new ATOM 0 HG23 ILE A 35 3.493 -9.192 -23.243 1.00 64.04 H new ATOM 0 HD11 ILE A 35 0.783 -7.087 -25.822 1.00 4.32 H new ATOM 0 HD12 ILE A 35 2.396 -6.423 -26.172 1.00 4.32 H new ATOM 0 HD13 ILE A 35 2.190 -8.172 -25.911 1.00 4.32 H new TER 549 ILE A 35