USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -113:sc= 0.129 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -129:sc= -2.08! (180deg=-4.86!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -176:sc= 0.981 (180deg=0.978) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -3.81! C(o=-3.8!,f=-4.2!) USER MOD Single : A 17 ASN : amide:sc= -13.9! C(o=-14!,f=-17!) USER MOD Single : A 21 THR OG1 : rot -69:sc= 1.12 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.051 7.804 0.791 1.00 0.00 N ATOM 2 CA ALA A 1 -1.045 6.801 1.099 1.00 0.00 C ATOM 3 C ALA A 1 -0.296 6.428 -0.183 1.00 0.00 C ATOM 4 O ALA A 1 -0.734 6.763 -1.282 1.00 0.00 O ATOM 5 CB ALA A 1 -1.713 5.594 1.757 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.796 8.703 1.247 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.102 7.940 -0.239 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.976 7.487 1.144 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.314 7.193 1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.959 4.842 1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.206 5.908 2.677 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.451 5.170 1.076 1.00 0.00 H new ATOM 11 N LYS A 2 0.818 5.737 0.003 1.00 0.00 N ATOM 12 CA LYS A 2 1.632 5.314 -1.125 1.00 0.00 C ATOM 13 C LYS A 2 1.873 6.507 -2.052 1.00 0.00 C ATOM 14 O LYS A 2 0.988 7.340 -2.240 1.00 0.00 O ATOM 15 CB LYS A 2 0.995 4.111 -1.824 1.00 0.00 C ATOM 16 CG LYS A 2 1.525 3.962 -3.251 1.00 0.00 C ATOM 17 CD LYS A 2 0.441 4.297 -4.277 1.00 0.00 C ATOM 18 CE LYS A 2 -0.184 5.664 -3.987 1.00 0.00 C ATOM 19 NZ LYS A 2 0.557 6.733 -4.693 1.00 0.00 N ATOM 0 H LYS A 2 1.177 5.459 0.917 1.00 0.00 H new ATOM 0 HA LYS A 2 2.609 4.974 -0.782 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.205 3.204 -1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.088 4.230 -1.845 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.382 4.620 -3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.876 2.942 -3.408 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.870 4.294 -5.279 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.332 3.528 -4.259 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.227 5.668 -4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.174 5.855 -2.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.804 7.487 -4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.426 6.338 -5.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.038 7.126 -5.450 1.00 0.00 H new ATOM 33 N VAL A 3 3.076 6.551 -2.605 1.00 0.00 N ATOM 34 CA VAL A 3 3.445 7.629 -3.507 1.00 0.00 C ATOM 35 C VAL A 3 4.962 7.828 -3.466 1.00 0.00 C ATOM 36 O VAL A 3 5.708 7.057 -4.067 1.00 0.00 O ATOM 37 CB VAL A 3 2.666 8.898 -3.152 1.00 0.00 C ATOM 38 CG1 VAL A 3 2.666 9.137 -1.642 1.00 0.00 C ATOM 39 CG2 VAL A 3 3.225 10.111 -3.899 1.00 0.00 C ATOM 0 H VAL A 3 3.807 5.858 -2.446 1.00 0.00 H new ATOM 0 HA VAL A 3 3.179 7.376 -4.533 1.00 0.00 H new ATOM 0 HB VAL A 3 1.633 8.756 -3.468 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.106 10.045 -1.417 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.200 8.289 -1.139 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.692 9.248 -1.291 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.654 10.999 -3.629 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.271 10.255 -3.627 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.149 9.943 -4.973 1.00 0.00 H new ATOM 49 N ASN A 4 5.371 8.864 -2.751 1.00 0.00 N ATOM 50 CA ASN A 4 6.785 9.174 -2.622 1.00 0.00 C ATOM 51 C ASN A 4 7.438 8.169 -1.670 1.00 0.00 C ATOM 52 O ASN A 4 8.647 7.951 -1.726 1.00 0.00 O ATOM 53 CB ASN A 4 6.993 10.575 -2.047 1.00 0.00 C ATOM 54 CG ASN A 4 7.713 11.479 -3.051 1.00 0.00 C ATOM 55 OD1 ASN A 4 8.922 11.641 -3.024 1.00 0.00 O ATOM 56 ND2 ASN A 4 6.906 12.055 -3.936 1.00 0.00 N ATOM 0 H ASN A 4 4.748 9.501 -2.254 1.00 0.00 H new ATOM 0 HA ASN A 4 7.233 9.123 -3.614 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.029 11.011 -1.786 1.00 0.00 H new ATOM 0 HB3 ASN A 4 7.574 10.512 -1.127 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.290 12.675 -4.649 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.902 11.877 -3.903 1.00 0.00 H new ATOM 63 N ILE A 5 6.608 7.587 -0.817 1.00 0.00 N ATOM 64 CA ILE A 5 7.090 6.612 0.148 1.00 0.00 C ATOM 65 C ILE A 5 6.100 5.448 0.227 1.00 0.00 C ATOM 66 O ILE A 5 5.138 5.394 -0.538 1.00 0.00 O ATOM 67 CB ILE A 5 7.361 7.281 1.497 1.00 0.00 C ATOM 68 CG1 ILE A 5 6.054 7.583 2.231 1.00 0.00 C ATOM 69 CG2 ILE A 5 8.224 8.534 1.324 1.00 0.00 C ATOM 70 CD1 ILE A 5 4.945 7.957 1.246 1.00 0.00 C ATOM 0 H ILE A 5 5.606 7.771 -0.774 1.00 0.00 H new ATOM 0 HA ILE A 5 8.046 6.198 -0.174 1.00 0.00 H new ATOM 0 HB ILE A 5 7.925 6.584 2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.750 6.713 2.813 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.209 8.399 2.936 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.402 8.991 2.298 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.177 8.260 0.872 1.00 0.00 H new ATOM 0 HG23 ILE A 5 7.708 9.245 0.679 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.027 8.167 1.794 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.242 8.842 0.683 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.775 7.129 0.558 1.00 0.00 H new ATOM 82 N LYS A 6 6.372 4.544 1.157 1.00 0.00 N ATOM 83 CA LYS A 6 5.517 3.385 1.345 1.00 0.00 C ATOM 84 C LYS A 6 5.042 2.879 -0.018 1.00 0.00 C ATOM 85 O LYS A 6 3.849 2.664 -0.223 1.00 0.00 O ATOM 86 CB LYS A 6 4.376 3.711 2.312 1.00 0.00 C ATOM 87 CG LYS A 6 4.879 4.539 3.496 1.00 0.00 C ATOM 88 CD LYS A 6 4.648 3.803 4.817 1.00 0.00 C ATOM 89 CE LYS A 6 5.404 2.475 4.845 1.00 0.00 C ATOM 90 NZ LYS A 6 4.924 1.628 5.961 1.00 0.00 N ATOM 0 H LYS A 6 7.172 4.591 1.788 1.00 0.00 H new ATOM 0 HA LYS A 6 6.075 2.572 1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.595 4.260 1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.927 2.786 2.675 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.942 4.748 3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.365 5.500 3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.974 4.429 5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.582 3.621 4.954 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.267 1.952 3.899 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.472 2.660 4.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.494 0.759 6.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.014 2.149 6.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.926 1.380 5.804 1.00 0.00 H new ATOM 104 N PRO A 7 6.027 2.701 -0.940 1.00 0.00 N ATOM 105 CA PRO A 7 5.722 2.225 -2.278 1.00 0.00 C ATOM 106 C PRO A 7 5.409 0.727 -2.268 1.00 0.00 C ATOM 107 O PRO A 7 4.592 0.255 -3.059 1.00 0.00 O ATOM 108 CB PRO A 7 6.948 2.571 -3.107 1.00 0.00 C ATOM 109 CG PRO A 7 8.073 2.805 -2.112 1.00 0.00 C ATOM 110 CD PRO A 7 7.451 2.945 -0.732 1.00 0.00 C ATOM 0 HA PRO A 7 4.830 2.690 -2.698 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.196 1.762 -3.793 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.771 3.460 -3.713 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.778 1.974 -2.131 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.632 3.704 -2.372 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.877 2.227 -0.031 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.626 3.938 -0.318 1.00 0.00 H new ATOM 118 N LEU A 8 6.076 0.021 -1.368 1.00 0.00 N ATOM 119 CA LEU A 8 5.881 -1.413 -1.247 1.00 0.00 C ATOM 120 C LEU A 8 4.736 -1.687 -0.268 1.00 0.00 C ATOM 121 O LEU A 8 4.028 -2.684 -0.399 1.00 0.00 O ATOM 122 CB LEU A 8 7.192 -2.103 -0.865 1.00 0.00 C ATOM 123 CG LEU A 8 8.020 -2.659 -2.025 1.00 0.00 C ATOM 124 CD1 LEU A 8 9.515 -2.430 -1.793 1.00 0.00 C ATOM 125 CD2 LEU A 8 7.698 -4.134 -2.273 1.00 0.00 C ATOM 0 H LEU A 8 6.753 0.416 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 8 5.591 -1.839 -2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.807 -1.391 -0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.963 -2.922 -0.183 1.00 0.00 H new ATOM 0 HG LEU A 8 7.748 -2.114 -2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.080 -2.835 -2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.710 -1.361 -1.706 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.822 -2.931 -0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.301 -4.503 -3.103 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.923 -4.711 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.641 -4.240 -2.517 1.00 0.00 H new ATOM 137 N GLU A 9 4.591 -0.783 0.690 1.00 0.00 N ATOM 138 CA GLU A 9 3.545 -0.914 1.689 1.00 0.00 C ATOM 139 C GLU A 9 2.172 -0.978 1.016 1.00 0.00 C ATOM 140 O GLU A 9 1.194 -1.402 1.631 1.00 0.00 O ATOM 141 CB GLU A 9 3.606 0.233 2.701 1.00 0.00 C ATOM 142 CG GLU A 9 2.283 1.001 2.738 1.00 0.00 C ATOM 143 CD GLU A 9 2.246 1.971 3.920 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.856 3.136 3.688 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.609 1.526 5.030 1.00 0.00 O ATOM 0 H GLU A 9 5.181 0.043 0.795 1.00 0.00 H new ATOM 0 HA GLU A 9 3.705 -1.845 2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.829 -0.163 3.692 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.418 0.912 2.439 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.152 1.552 1.807 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.453 0.299 2.813 1.00 0.00 H new ATOM 153 N ASP A 10 2.143 -0.552 -0.238 1.00 0.00 N ATOM 154 CA ASP A 10 0.907 -0.557 -1.001 1.00 0.00 C ATOM 155 C ASP A 10 0.881 -1.784 -1.914 1.00 0.00 C ATOM 156 O ASP A 10 -0.150 -2.098 -2.509 1.00 0.00 O ATOM 157 CB ASP A 10 0.800 0.690 -1.883 1.00 0.00 C ATOM 158 CG ASP A 10 -0.460 1.529 -1.666 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.869 1.645 -0.491 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.985 2.036 -2.680 1.00 0.00 O ATOM 0 H ASP A 10 2.956 -0.201 -0.745 1.00 0.00 H new ATOM 0 HA ASP A 10 0.076 -0.574 -0.296 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.672 1.319 -1.704 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.838 0.382 -2.928 1.00 0.00 H new ATOM 166 N LYS A 11 2.025 -2.447 -1.995 1.00 0.00 N ATOM 167 CA LYS A 11 2.146 -3.633 -2.825 1.00 0.00 C ATOM 168 C LYS A 11 2.105 -4.879 -1.936 1.00 0.00 C ATOM 169 O LYS A 11 1.732 -5.958 -2.392 1.00 0.00 O ATOM 170 CB LYS A 11 3.394 -3.548 -3.705 1.00 0.00 C ATOM 171 CG LYS A 11 3.798 -2.092 -3.941 1.00 0.00 C ATOM 172 CD LYS A 11 3.116 -1.528 -5.189 1.00 0.00 C ATOM 173 CE LYS A 11 3.166 0.001 -5.199 1.00 0.00 C ATOM 174 NZ LYS A 11 2.463 0.535 -6.387 1.00 0.00 N ATOM 0 H LYS A 11 2.877 -2.185 -1.499 1.00 0.00 H new ATOM 0 HA LYS A 11 1.304 -3.703 -3.513 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.215 -4.085 -3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.204 -4.036 -4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.529 -1.491 -3.072 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.880 -2.025 -4.052 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.605 -1.917 -6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.079 -1.861 -5.223 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.706 0.392 -4.291 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.203 0.337 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.506 1.574 -6.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.919 0.177 -7.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.469 0.230 -6.368 1.00 0.00 H new ATOM 188 N ILE A 12 2.492 -4.685 -0.684 1.00 0.00 N ATOM 189 CA ILE A 12 2.504 -5.779 0.273 1.00 0.00 C ATOM 190 C ILE A 12 1.184 -5.786 1.047 1.00 0.00 C ATOM 191 O ILE A 12 0.842 -6.781 1.686 1.00 0.00 O ATOM 192 CB ILE A 12 3.742 -5.694 1.169 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.748 -4.392 1.972 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.022 -5.870 0.352 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.771 -4.466 3.146 1.00 0.00 C ATOM 0 H ILE A 12 2.799 -3.787 -0.310 1.00 0.00 H new ATOM 0 HA ILE A 12 2.578 -6.736 -0.243 1.00 0.00 H new ATOM 0 HB ILE A 12 3.703 -6.514 1.886 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.754 -4.195 2.343 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.479 -3.559 1.323 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.887 -5.805 1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.011 -6.844 -0.137 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.083 -5.086 -0.403 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.796 -3.527 3.700 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.763 -4.639 2.770 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.057 -5.284 3.807 1.00 0.00 H new ATOM 207 N LEU A 13 0.479 -4.669 0.964 1.00 0.00 N ATOM 208 CA LEU A 13 -0.796 -4.536 1.648 1.00 0.00 C ATOM 209 C LEU A 13 -1.925 -4.943 0.700 1.00 0.00 C ATOM 210 O LEU A 13 -2.717 -5.831 1.015 1.00 0.00 O ATOM 211 CB LEU A 13 -0.953 -3.125 2.220 1.00 0.00 C ATOM 212 CG LEU A 13 -0.089 -2.797 3.439 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.393 -1.392 3.964 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.247 -3.860 4.527 1.00 0.00 C ATOM 0 H LEU A 13 0.766 -3.847 0.433 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.840 -5.210 2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.723 -2.407 1.433 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.999 -2.978 2.490 1.00 0.00 H new ATOM 0 HG LEU A 13 0.956 -2.807 3.128 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.234 -1.184 4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.188 -0.660 3.183 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.442 -1.331 4.253 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.378 -3.602 5.382 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.290 -3.907 4.841 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.058 -4.830 4.135 1.00 0.00 H new ATOM 226 N VAL A 14 -1.964 -4.276 -0.444 1.00 0.00 N ATOM 227 CA VAL A 14 -2.983 -4.557 -1.441 1.00 0.00 C ATOM 228 C VAL A 14 -3.230 -6.066 -1.500 1.00 0.00 C ATOM 229 O VAL A 14 -4.307 -6.508 -1.896 1.00 0.00 O ATOM 230 CB VAL A 14 -2.572 -3.965 -2.791 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.112 -4.809 -3.947 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.029 -2.510 -2.914 1.00 0.00 C ATOM 0 H VAL A 14 -1.306 -3.541 -0.703 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.926 -4.084 -1.167 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.483 -3.980 -2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.806 -4.366 -4.895 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.715 -5.822 -3.874 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.200 -4.841 -3.897 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.724 -2.114 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.114 -2.461 -2.827 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.574 -1.917 -2.120 1.00 0.00 H new ATOM 242 N GLN A 15 -2.213 -6.815 -1.102 1.00 0.00 N ATOM 243 CA GLN A 15 -2.306 -8.266 -1.104 1.00 0.00 C ATOM 244 C GLN A 15 -3.156 -8.744 0.075 1.00 0.00 C ATOM 245 O GLN A 15 -4.162 -9.427 -0.118 1.00 0.00 O ATOM 246 CB GLN A 15 -0.915 -8.904 -1.071 1.00 0.00 C ATOM 247 CG GLN A 15 0.178 -7.846 -1.241 1.00 0.00 C ATOM 248 CD GLN A 15 1.511 -8.493 -1.623 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.961 -8.428 -2.755 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.117 -9.117 -0.615 1.00 0.00 N ATOM 0 H GLN A 15 -1.320 -6.445 -0.776 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.792 -8.579 -2.028 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.774 -9.429 -0.126 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.833 -9.647 -1.864 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.118 -7.132 -2.010 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.294 -7.285 -0.314 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.684 -9.133 0.309 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.014 -9.579 -0.766 1.00 0.00 H new ATOM 259 N ALA A 16 -2.720 -8.370 1.268 1.00 0.00 N ATOM 260 CA ALA A 16 -3.429 -8.754 2.478 1.00 0.00 C ATOM 261 C ALA A 16 -4.665 -7.867 2.641 1.00 0.00 C ATOM 262 O ALA A 16 -5.504 -8.119 3.506 1.00 0.00 O ATOM 263 CB ALA A 16 -2.482 -8.662 3.676 1.00 0.00 C ATOM 0 H ALA A 16 -1.885 -7.805 1.424 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.770 -9.787 2.412 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.014 -8.950 4.583 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.636 -9.332 3.523 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.121 -7.639 3.777 1.00 0.00 H new ATOM 269 N ASN A 17 -4.739 -6.848 1.798 1.00 0.00 N ATOM 270 CA ASN A 17 -5.858 -5.921 1.840 1.00 0.00 C ATOM 271 C ASN A 17 -6.902 -6.345 0.805 1.00 0.00 C ATOM 272 O ASN A 17 -8.098 -6.140 1.004 1.00 0.00 O ATOM 273 CB ASN A 17 -5.409 -4.498 1.503 1.00 0.00 C ATOM 274 CG ASN A 17 -4.510 -3.933 2.606 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.775 -2.893 3.187 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.435 -4.673 2.858 1.00 0.00 N ATOM 0 H ASN A 17 -4.042 -6.643 1.082 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.273 -5.938 2.848 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.872 -4.497 0.554 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.282 -3.857 1.376 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.771 -4.381 3.575 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.274 -5.533 2.334 1.00 0.00 H new ATOM 283 N GLU A 18 -6.411 -6.930 -0.279 1.00 0.00 N ATOM 284 CA GLU A 18 -7.287 -7.383 -1.346 1.00 0.00 C ATOM 285 C GLU A 18 -7.412 -6.306 -2.425 1.00 0.00 C ATOM 286 O GLU A 18 -7.980 -6.550 -3.488 1.00 0.00 O ATOM 287 CB GLU A 18 -8.661 -7.771 -0.799 1.00 0.00 C ATOM 288 CG GLU A 18 -9.699 -6.687 -1.101 1.00 0.00 C ATOM 289 CD GLU A 18 -11.077 -7.083 -0.567 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.835 -6.155 -0.207 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.343 -8.303 -0.531 1.00 0.00 O ATOM 0 H GLU A 18 -5.418 -7.100 -0.441 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.847 -8.272 -1.797 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.978 -8.716 -1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.597 -7.928 0.278 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.388 -5.745 -0.650 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.756 -6.522 -2.177 1.00 0.00 H new ATOM 299 N ALA A 19 -6.868 -5.138 -2.116 1.00 0.00 N ATOM 300 CA ALA A 19 -6.911 -4.022 -3.046 1.00 0.00 C ATOM 301 C ALA A 19 -7.393 -2.769 -2.312 1.00 0.00 C ATOM 302 O ALA A 19 -7.502 -1.699 -2.909 1.00 0.00 O ATOM 303 CB ALA A 19 -7.806 -4.381 -4.234 1.00 0.00 C ATOM 0 H ALA A 19 -6.395 -4.940 -1.234 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.916 -3.812 -3.438 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.838 -3.544 -4.931 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.405 -5.259 -4.740 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.814 -4.596 -3.878 1.00 0.00 H new ATOM 309 N GLU A 20 -7.667 -2.944 -1.026 1.00 0.00 N ATOM 310 CA GLU A 20 -8.135 -1.841 -0.205 1.00 0.00 C ATOM 311 C GLU A 20 -6.959 -0.961 0.223 1.00 0.00 C ATOM 312 O GLU A 20 -6.609 -0.006 -0.470 1.00 0.00 O ATOM 313 CB GLU A 20 -8.908 -2.351 1.011 1.00 0.00 C ATOM 314 CG GLU A 20 -10.178 -3.092 0.584 1.00 0.00 C ATOM 315 CD GLU A 20 -11.339 -2.778 1.530 1.00 0.00 C ATOM 316 OE1 GLU A 20 -12.488 -2.769 1.035 1.00 0.00 O ATOM 317 OE2 GLU A 20 -11.053 -2.553 2.726 1.00 0.00 O ATOM 0 H GLU A 20 -7.574 -3.833 -0.534 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.819 -1.236 -0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.274 -3.017 1.596 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.171 -1.513 1.656 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.445 -2.806 -0.433 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.991 -4.166 0.575 1.00 0.00 H new ATOM 325 N THR A 21 -6.379 -1.315 1.361 1.00 0.00 N ATOM 326 CA THR A 21 -5.250 -0.569 1.888 1.00 0.00 C ATOM 327 C THR A 21 -5.467 0.933 1.702 1.00 0.00 C ATOM 328 O THR A 21 -5.118 1.491 0.663 1.00 0.00 O ATOM 329 CB THR A 21 -3.982 -1.088 1.207 1.00 0.00 C ATOM 330 OG1 THR A 21 -3.205 0.084 0.981 1.00 0.00 O ATOM 331 CG2 THR A 21 -4.253 -1.633 -0.196 1.00 0.00 C ATOM 0 H THR A 21 -6.670 -2.108 1.932 1.00 0.00 H new ATOM 0 HA THR A 21 -5.145 -0.719 2.963 1.00 0.00 H new ATOM 0 HB THR A 21 -3.535 -1.871 1.820 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.635 0.634 0.294 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.321 -1.988 -0.635 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.963 -2.458 -0.135 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.669 -0.842 -0.820 1.00 0.00 H new ATOM 339 N THR A 22 -6.044 1.546 2.726 1.00 0.00 N ATOM 340 CA THR A 22 -6.313 2.974 2.690 1.00 0.00 C ATOM 341 C THR A 22 -5.375 3.717 3.641 1.00 0.00 C ATOM 342 O THR A 22 -4.304 4.168 3.236 1.00 0.00 O ATOM 343 CB THR A 22 -7.795 3.183 3.008 1.00 0.00 C ATOM 344 OG1 THR A 22 -8.474 2.621 1.889 1.00 0.00 O ATOM 345 CG2 THR A 22 -8.194 4.661 2.984 1.00 0.00 C ATOM 0 H THR A 22 -6.333 1.079 3.586 1.00 0.00 H new ATOM 0 HA THR A 22 -6.117 3.390 1.702 1.00 0.00 H new ATOM 0 HB THR A 22 -8.020 2.761 3.988 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.442 2.712 2.014 1.00 0.00 H new ATOM 0 HG21 THR A 22 -9.255 4.755 3.216 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.611 5.207 3.725 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.001 5.074 1.994 1.00 0.00 H new ATOM 353 N THR A 23 -5.811 3.825 4.887 1.00 0.00 N ATOM 354 CA THR A 23 -5.023 4.508 5.900 1.00 0.00 C ATOM 355 C THR A 23 -3.738 3.728 6.190 1.00 0.00 C ATOM 356 O THR A 23 -3.601 2.576 5.783 1.00 0.00 O ATOM 357 CB THR A 23 -5.906 4.703 7.133 1.00 0.00 C ATOM 358 OG1 THR A 23 -6.208 3.377 7.560 1.00 0.00 O ATOM 359 CG2 THR A 23 -7.272 5.302 6.787 1.00 0.00 C ATOM 0 H THR A 23 -6.700 3.451 5.219 1.00 0.00 H new ATOM 0 HA THR A 23 -4.700 5.490 5.555 1.00 0.00 H new ATOM 0 HB THR A 23 -5.394 5.351 7.845 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.777 3.412 8.357 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.859 5.420 7.698 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.134 6.275 6.316 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.797 4.638 6.100 1.00 0.00 H new ATOM 367 N ALA A 24 -2.830 4.388 6.893 1.00 0.00 N ATOM 368 CA ALA A 24 -1.561 3.773 7.243 1.00 0.00 C ATOM 369 C ALA A 24 -1.629 3.258 8.682 1.00 0.00 C ATOM 370 O ALA A 24 -2.588 3.537 9.401 1.00 0.00 O ATOM 371 CB ALA A 24 -0.429 4.783 7.037 1.00 0.00 C ATOM 0 H ALA A 24 -2.948 5.343 7.230 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.357 2.919 6.597 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.523 4.321 7.300 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.405 5.095 5.993 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.598 5.653 7.672 1.00 0.00 H new ATOM 377 N SER A 25 -0.597 2.517 9.061 1.00 0.00 N ATOM 378 CA SER A 25 -0.528 1.960 10.402 1.00 0.00 C ATOM 379 C SER A 25 -0.932 3.020 11.428 1.00 0.00 C ATOM 380 O SER A 25 -2.096 3.104 11.814 1.00 0.00 O ATOM 381 CB SER A 25 0.875 1.432 10.706 1.00 0.00 C ATOM 382 OG SER A 25 1.843 2.477 10.742 1.00 0.00 O ATOM 0 H SER A 25 0.198 2.290 8.463 1.00 0.00 H new ATOM 0 HA SER A 25 -1.222 1.122 10.463 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.867 0.912 11.664 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.159 0.701 9.949 1.00 0.00 H new ATOM 0 HG SER A 25 2.725 2.099 10.941 1.00 0.00 H new TER 388 SER A 25