USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 hydrogens (2 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 10 LYS NZ :NH3+ -152:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 134:sc= 0.0185 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 147:sc= -0.345 (180deg=-1.25!) USER MOD Single : A 13 SER OG : rot 68:sc= 0.677 USER MOD Single : A 14 LYS NZ :NH3+ -115:sc= 0 (180deg=-1.08) USER MOD Single : A 16 GLN : amide:sc=-0.00724 K(o=-0.0072,f=-1.4!) USER MOD Single : A 17 ASN : amide:sc= -1.19 X(o=-1.2,f=-0.88) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.151 0.771 -16.956 1.00 0.00 N ATOM 2 CA ALA A 1 -0.773 0.949 -16.430 1.00 0.00 C ATOM 3 C ALA A 1 -0.473 -0.061 -15.328 1.00 0.00 C ATOM 4 O ALA A 1 -1.347 -0.404 -14.532 1.00 0.00 O ATOM 5 CB ALA A 1 -0.587 2.366 -15.909 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.616 1.698 -17.031 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.109 0.327 -17.896 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.693 0.163 -16.310 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.073 0.777 -17.248 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.427 2.483 -15.526 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.753 3.076 -16.719 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.301 2.556 -15.108 1.00 0.00 H new ATOM 13 N LYS A 2 0.768 -0.533 -15.286 1.00 0.00 N ATOM 14 CA LYS A 2 1.183 -1.503 -14.280 1.00 0.00 C ATOM 15 C LYS A 2 1.830 -0.803 -13.089 1.00 0.00 C ATOM 16 O LYS A 2 2.893 -1.209 -12.618 1.00 0.00 O ATOM 17 CB LYS A 2 2.157 -2.515 -14.887 1.00 0.00 C ATOM 18 CG LYS A 2 1.996 -3.922 -14.334 1.00 0.00 C ATOM 19 CD LYS A 2 0.657 -4.527 -14.725 1.00 0.00 C ATOM 20 CE LYS A 2 -0.288 -4.609 -13.537 1.00 0.00 C ATOM 21 NZ LYS A 2 0.060 -5.735 -12.627 1.00 0.00 N ATOM 0 H LYS A 2 1.504 -0.259 -15.937 1.00 0.00 H new ATOM 0 HA LYS A 2 0.296 -2.032 -13.930 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.015 -2.540 -15.967 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.178 -2.177 -14.707 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.803 -4.554 -14.704 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.082 -3.899 -13.248 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.202 -3.926 -15.512 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.814 -5.524 -15.136 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.256 -3.671 -12.983 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.310 -4.734 -13.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.608 -5.756 -11.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.005 -6.633 -13.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.026 -5.603 -12.266 1.00 0.00 H new ATOM 35 N LYS A 3 1.180 0.250 -12.606 1.00 0.00 N ATOM 36 CA LYS A 3 1.690 1.009 -11.470 1.00 0.00 C ATOM 37 C LYS A 3 0.738 0.939 -10.294 1.00 0.00 C ATOM 38 O LYS A 3 0.587 1.901 -9.541 1.00 0.00 O ATOM 39 CB LYS A 3 1.942 2.466 -11.863 1.00 0.00 C ATOM 40 CG LYS A 3 0.714 3.166 -12.422 1.00 0.00 C ATOM 41 CD LYS A 3 1.086 4.456 -13.136 1.00 0.00 C ATOM 42 CE LYS A 3 0.048 5.541 -12.901 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.183 5.785 -11.451 1.00 0.00 N ATOM 0 H LYS A 3 0.299 0.598 -12.984 1.00 0.00 H new ATOM 0 HA LYS A 3 2.636 0.560 -11.168 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.296 3.013 -10.989 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.739 2.501 -12.605 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.198 2.501 -13.115 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.018 3.385 -11.612 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.059 4.800 -12.785 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.181 4.267 -14.205 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.375 6.465 -13.377 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.891 5.254 -13.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.405 6.790 -11.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.979 5.201 -11.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.673 5.535 -10.916 1.00 0.00 H new ATOM 57 N VAL A 4 0.148 -0.232 -10.102 1.00 0.00 N ATOM 58 CA VAL A 4 -0.729 -0.449 -8.963 1.00 0.00 C ATOM 59 C VAL A 4 0.128 -0.472 -7.704 1.00 0.00 C ATOM 60 O VAL A 4 -0.369 -0.495 -6.578 1.00 0.00 O ATOM 61 CB VAL A 4 -1.519 -1.768 -9.083 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.572 -2.951 -9.220 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.443 -1.949 -7.887 1.00 0.00 C ATOM 0 H VAL A 4 0.260 -1.040 -10.715 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.461 0.358 -8.924 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.133 -1.720 -9.983 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.150 -3.872 -9.303 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.041 -2.825 -10.113 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.072 -3.005 -8.342 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.992 -2.885 -7.990 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.852 -1.973 -6.971 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.147 -1.118 -7.842 1.00 0.00 H new ATOM 73 N PHE A 5 1.439 -0.450 -7.942 1.00 0.00 N ATOM 74 CA PHE A 5 2.452 -0.450 -6.905 1.00 0.00 C ATOM 75 C PHE A 5 2.129 0.543 -5.801 1.00 0.00 C ATOM 76 O PHE A 5 2.533 0.372 -4.651 1.00 0.00 O ATOM 77 CB PHE A 5 3.799 -0.118 -7.552 1.00 0.00 C ATOM 78 CG PHE A 5 4.962 -0.177 -6.604 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.560 -1.388 -6.294 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.458 0.979 -6.023 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.631 -1.445 -5.423 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.528 0.929 -5.150 1.00 0.00 C ATOM 83 CZ PHE A 5 7.116 -0.285 -4.850 1.00 0.00 C ATOM 0 H PHE A 5 1.828 -0.431 -8.885 1.00 0.00 H new ATOM 0 HA PHE A 5 2.488 -1.435 -6.439 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.977 -0.812 -8.373 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.746 0.881 -7.985 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.185 -2.298 -6.738 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.003 1.930 -6.255 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.089 -2.395 -5.190 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.904 1.837 -4.703 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.953 -0.327 -4.169 1.00 0.00 H new ATOM 93 N LYS A 6 1.390 1.570 -6.162 1.00 0.00 N ATOM 94 CA LYS A 6 0.988 2.598 -5.213 1.00 0.00 C ATOM 95 C LYS A 6 -0.022 2.033 -4.226 1.00 0.00 C ATOM 96 O LYS A 6 0.061 2.284 -3.024 1.00 0.00 O ATOM 97 CB LYS A 6 0.395 3.803 -5.945 1.00 0.00 C ATOM 98 CG LYS A 6 0.752 5.137 -5.310 1.00 0.00 C ATOM 99 CD LYS A 6 -0.236 5.517 -4.219 1.00 0.00 C ATOM 100 CE LYS A 6 0.430 6.337 -3.125 1.00 0.00 C ATOM 101 NZ LYS A 6 -0.228 6.140 -1.804 1.00 0.00 N ATOM 0 H LYS A 6 1.051 1.720 -7.112 1.00 0.00 H new ATOM 0 HA LYS A 6 1.871 2.928 -4.665 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.743 3.797 -6.978 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.690 3.702 -5.973 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.757 5.084 -4.890 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.767 5.913 -6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.058 6.087 -4.653 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.668 4.614 -3.787 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.481 6.059 -3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.398 7.393 -3.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.256 6.716 -1.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.225 6.430 -1.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.175 5.137 -1.536 1.00 0.00 H new ATOM 115 N ARG A 7 -0.966 1.251 -4.739 1.00 0.00 N ATOM 116 CA ARG A 7 -1.977 0.635 -3.895 1.00 0.00 C ATOM 117 C ARG A 7 -1.321 -0.336 -2.924 1.00 0.00 C ATOM 118 O ARG A 7 -1.776 -0.505 -1.793 1.00 0.00 O ATOM 119 CB ARG A 7 -3.015 -0.099 -4.744 1.00 0.00 C ATOM 120 CG ARG A 7 -4.190 0.772 -5.158 1.00 0.00 C ATOM 121 CD ARG A 7 -4.913 1.344 -3.949 1.00 0.00 C ATOM 122 NE ARG A 7 -6.303 1.676 -4.249 1.00 0.00 N ATOM 123 CZ ARG A 7 -7.233 0.773 -4.552 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.925 -0.518 -4.594 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.474 1.161 -4.812 1.00 0.00 N ATOM 0 H ARG A 7 -1.050 1.031 -5.731 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.483 1.420 -3.332 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.530 -0.489 -5.639 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.389 -0.957 -4.185 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.836 1.586 -5.790 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.887 0.185 -5.756 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.881 0.623 -3.133 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.393 2.238 -3.605 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.578 2.658 -4.225 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.972 -0.822 -4.394 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.641 -1.206 -4.827 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.716 2.151 -4.780 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.187 0.469 -5.044 1.00 0.00 H new ATOM 139 N LEU A 8 -0.237 -0.965 -3.373 1.00 0.00 N ATOM 140 CA LEU A 8 0.492 -1.910 -2.541 1.00 0.00 C ATOM 141 C LEU A 8 1.110 -1.194 -1.349 1.00 0.00 C ATOM 142 O LEU A 8 1.174 -1.741 -0.248 1.00 0.00 O ATOM 143 CB LEU A 8 1.580 -2.612 -3.356 1.00 0.00 C ATOM 144 CG LEU A 8 1.125 -3.875 -4.089 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.095 -4.221 -5.209 1.00 0.00 C ATOM 146 CD2 LEU A 8 0.996 -5.037 -3.116 1.00 0.00 C ATOM 0 H LEU A 8 0.153 -0.836 -4.307 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.208 -2.661 -2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.976 -1.908 -4.088 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.401 -2.873 -2.689 1.00 0.00 H new ATOM 0 HG LEU A 8 0.146 -3.684 -4.530 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.755 -5.122 -5.719 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.139 -3.396 -5.920 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.087 -4.393 -4.791 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.671 -5.928 -3.654 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.961 -5.228 -2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.263 -4.789 -2.349 1.00 0.00 H new ATOM 158 N GLU A 9 1.555 0.040 -1.571 1.00 0.00 N ATOM 159 CA GLU A 9 2.155 0.831 -0.506 1.00 0.00 C ATOM 160 C GLU A 9 1.110 1.179 0.545 1.00 0.00 C ATOM 161 O GLU A 9 1.420 1.292 1.731 1.00 0.00 O ATOM 162 CB GLU A 9 2.780 2.108 -1.073 1.00 0.00 C ATOM 163 CG GLU A 9 4.125 1.881 -1.742 1.00 0.00 C ATOM 164 CD GLU A 9 4.620 3.106 -2.486 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.887 3.603 -3.367 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.741 3.569 -2.188 1.00 0.00 O ATOM 0 H GLU A 9 1.511 0.510 -2.475 1.00 0.00 H new ATOM 0 HA GLU A 9 2.941 0.239 -0.037 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.094 2.549 -1.796 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.902 2.832 -0.267 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.859 1.598 -0.987 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.044 1.046 -2.438 1.00 0.00 H new ATOM 173 N LYS A 10 -0.135 1.333 0.103 1.00 0.00 N ATOM 174 CA LYS A 10 -1.228 1.652 1.010 1.00 0.00 C ATOM 175 C LYS A 10 -1.538 0.454 1.897 1.00 0.00 C ATOM 176 O LYS A 10 -1.801 0.601 3.090 1.00 0.00 O ATOM 177 CB LYS A 10 -2.474 2.065 0.223 1.00 0.00 C ATOM 178 CG LYS A 10 -3.145 3.319 0.761 1.00 0.00 C ATOM 179 CD LYS A 10 -3.446 4.313 -0.349 1.00 0.00 C ATOM 180 CE LYS A 10 -3.513 5.737 0.179 1.00 0.00 C ATOM 181 NZ LYS A 10 -3.697 6.728 -0.916 1.00 0.00 N ATOM 0 H LYS A 10 -0.409 1.242 -0.875 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.925 2.488 1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.198 2.229 -0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.191 1.244 0.237 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.071 3.048 1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.500 3.787 1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.676 4.245 -1.118 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.393 4.055 -0.823 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.336 5.823 0.888 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.597 5.965 0.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.281 7.638 -0.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.226 6.385 -1.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.712 6.854 -1.103 1.00 0.00 H new ATOM 195 N LEU A 11 -1.490 -0.736 1.306 1.00 0.00 N ATOM 196 CA LEU A 11 -1.751 -1.961 2.048 1.00 0.00 C ATOM 197 C LEU A 11 -0.648 -2.201 3.068 1.00 0.00 C ATOM 198 O LEU A 11 -0.891 -2.744 4.143 1.00 0.00 O ATOM 199 CB LEU A 11 -1.859 -3.153 1.094 1.00 0.00 C ATOM 200 CG LEU A 11 -3.272 -3.456 0.592 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.138 -3.985 1.724 1.00 0.00 C ATOM 202 CD2 LEU A 11 -3.897 -2.213 -0.025 1.00 0.00 C ATOM 0 H LEU A 11 -1.273 -0.876 0.319 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.699 -1.853 2.574 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.216 -2.969 0.233 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.472 -4.038 1.598 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.207 -4.225 -0.178 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.139 -4.195 1.348 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.700 -4.901 2.120 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.197 -3.239 2.516 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.902 -2.447 -0.377 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.950 -1.422 0.724 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.288 -1.878 -0.864 1.00 0.00 H new ATOM 214 N PHE A 12 0.565 -1.776 2.732 1.00 0.00 N ATOM 215 CA PHE A 12 1.694 -1.932 3.635 1.00 0.00 C ATOM 216 C PHE A 12 1.548 -0.988 4.820 1.00 0.00 C ATOM 217 O PHE A 12 2.058 -1.257 5.908 1.00 0.00 O ATOM 218 CB PHE A 12 3.010 -1.663 2.903 1.00 0.00 C ATOM 219 CG PHE A 12 4.229 -2.015 3.708 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.359 -3.272 4.277 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.242 -1.089 3.896 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.479 -3.599 5.018 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.364 -1.411 4.636 1.00 0.00 C ATOM 224 CZ PHE A 12 6.483 -2.667 5.198 1.00 0.00 C ATOM 0 H PHE A 12 0.789 -1.324 1.846 1.00 0.00 H new ATOM 0 HA PHE A 12 1.708 -2.959 4.000 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.022 -2.232 1.973 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.056 -0.608 2.632 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.577 -4.004 4.140 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.154 -0.105 3.460 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.569 -4.582 5.456 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.147 -0.681 4.775 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.359 -2.920 5.777 1.00 0.00 H new ATOM 234 N SER A 13 0.836 0.115 4.606 1.00 0.00 N ATOM 235 CA SER A 13 0.611 1.089 5.663 1.00 0.00 C ATOM 236 C SER A 13 -0.398 0.563 6.671 1.00 0.00 C ATOM 237 O SER A 13 -0.433 1.005 7.819 1.00 0.00 O ATOM 238 CB SER A 13 0.133 2.419 5.077 1.00 0.00 C ATOM 239 OG SER A 13 0.815 2.722 3.873 1.00 0.00 O ATOM 0 H SER A 13 0.407 0.354 3.712 1.00 0.00 H new ATOM 0 HA SER A 13 1.557 1.257 6.177 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.940 2.372 4.889 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.295 3.218 5.801 1.00 0.00 H new ATOM 0 HG SER A 13 0.545 2.089 3.176 1.00 0.00 H new ATOM 245 N LYS A 14 -1.210 -0.392 6.240 1.00 0.00 N ATOM 246 CA LYS A 14 -2.212 -0.988 7.114 1.00 0.00 C ATOM 247 C LYS A 14 -1.582 -2.050 8.010 1.00 0.00 C ATOM 248 O LYS A 14 -2.137 -2.415 9.047 1.00 0.00 O ATOM 249 CB LYS A 14 -3.364 -1.583 6.293 1.00 0.00 C ATOM 250 CG LYS A 14 -3.089 -2.979 5.748 1.00 0.00 C ATOM 251 CD LYS A 14 -3.969 -4.023 6.416 1.00 0.00 C ATOM 252 CE LYS A 14 -5.434 -3.830 6.055 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.719 -4.234 4.650 1.00 0.00 N ATOM 0 H LYS A 14 -1.195 -0.770 5.293 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.619 -0.203 7.751 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.258 -1.618 6.915 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.582 -0.916 5.459 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.262 -2.991 4.672 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.040 -3.232 5.905 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.647 -5.019 6.114 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.849 -3.964 7.498 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.055 -4.415 6.734 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.707 -2.784 6.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.007 -3.399 4.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.864 -4.648 4.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.485 -4.937 4.640 1.00 0.00 H new ATOM 267 N ILE A 15 -0.416 -2.534 7.602 1.00 0.00 N ATOM 268 CA ILE A 15 0.303 -3.547 8.364 1.00 0.00 C ATOM 269 C ILE A 15 1.157 -2.907 9.453 1.00 0.00 C ATOM 270 O ILE A 15 1.424 -3.521 10.487 1.00 0.00 O ATOM 271 CB ILE A 15 1.207 -4.400 7.453 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.419 -4.906 6.244 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.798 -5.565 8.233 1.00 0.00 C ATOM 274 CD1 ILE A 15 -0.702 -5.855 6.606 1.00 0.00 C ATOM 0 H ILE A 15 0.053 -2.240 6.745 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.447 -4.191 8.823 1.00 0.00 H new ATOM 0 HB ILE A 15 2.026 -3.777 7.093 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.003 -4.052 5.709 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.103 -5.409 5.560 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.434 -6.158 7.576 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.391 -5.183 9.064 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.993 -6.190 8.619 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.217 -6.173 5.699 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.291 -6.727 7.114 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.408 -5.350 7.266 1.00 0.00 H new ATOM 286 N GLN A 16 1.586 -1.670 9.214 1.00 0.00 N ATOM 287 CA GLN A 16 2.412 -0.948 10.177 1.00 0.00 C ATOM 288 C GLN A 16 1.582 0.038 10.999 1.00 0.00 C ATOM 289 O GLN A 16 2.092 0.662 11.929 1.00 0.00 O ATOM 290 CB GLN A 16 3.538 -0.205 9.455 1.00 0.00 C ATOM 291 CG GLN A 16 3.043 0.869 8.500 1.00 0.00 C ATOM 292 CD GLN A 16 4.159 1.460 7.660 1.00 0.00 C ATOM 293 OE1 GLN A 16 4.091 1.464 6.431 1.00 0.00 O ATOM 294 NE2 GLN A 16 5.195 1.962 8.322 1.00 0.00 N ATOM 0 H GLN A 16 1.376 -1.148 8.363 1.00 0.00 H new ATOM 0 HA GLN A 16 2.841 -1.680 10.861 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.193 0.253 10.196 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.139 -0.925 8.899 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.284 0.444 7.843 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.562 1.664 9.070 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.209 1.937 9.342 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.977 2.372 7.811 1.00 0.00 H new ATOM 303 N ASN A 17 0.303 0.178 10.655 1.00 0.00 N ATOM 304 CA ASN A 17 -0.583 1.092 11.370 1.00 0.00 C ATOM 305 C ASN A 17 -1.368 0.361 12.458 1.00 0.00 C ATOM 306 O ASN A 17 -2.466 0.775 12.828 1.00 0.00 O ATOM 307 CB ASN A 17 -1.548 1.767 10.393 1.00 0.00 C ATOM 308 CG ASN A 17 -2.385 2.844 11.056 1.00 0.00 C ATOM 309 OD1 ASN A 17 -1.889 3.927 11.367 1.00 0.00 O ATOM 310 ND2 ASN A 17 -3.661 2.550 11.276 1.00 0.00 N ATOM 0 H ASN A 17 -0.141 -0.328 9.889 1.00 0.00 H new ATOM 0 HA ASN A 17 0.034 1.853 11.848 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.981 2.206 9.572 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.207 1.015 9.959 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.273 3.235 11.720 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.029 1.639 11.001 1.00 0.00 H new ATOM 317 N ASP A 18 -0.798 -0.726 12.969 1.00 0.00 N ATOM 318 CA ASP A 18 -1.447 -1.507 14.016 1.00 0.00 C ATOM 319 C ASP A 18 -0.957 -1.078 15.395 1.00 0.00 C ATOM 320 O ASP A 18 -1.696 -1.147 16.377 1.00 0.00 O ATOM 321 CB ASP A 18 -1.181 -2.999 13.808 1.00 0.00 C ATOM 322 CG ASP A 18 -2.001 -3.868 14.743 1.00 0.00 C ATOM 323 OD1 ASP A 18 -3.185 -3.540 14.972 1.00 0.00 O ATOM 324 OD2 ASP A 18 -1.460 -4.875 15.245 1.00 0.00 O ATOM 0 H ASP A 18 0.110 -1.085 12.676 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.520 -1.326 13.958 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.408 -3.265 12.776 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.121 -3.202 13.964 1.00 0.00 H new ATOM 329 N LYS A 19 0.295 -0.634 15.460 1.00 0.00 N ATOM 330 CA LYS A 19 0.884 -0.192 16.718 1.00 0.00 C ATOM 331 C LYS A 19 0.569 1.277 16.979 1.00 0.00 C ATOM 332 O LYS A 19 0.159 1.650 18.078 1.00 0.00 O ATOM 333 CB LYS A 19 2.399 -0.404 16.699 1.00 0.00 C ATOM 334 CG LYS A 19 3.001 -0.619 18.078 1.00 0.00 C ATOM 335 CD LYS A 19 4.114 -1.655 18.047 1.00 0.00 C ATOM 336 CE LYS A 19 4.077 -2.553 19.273 1.00 0.00 C ATOM 337 NZ LYS A 19 4.062 -3.996 18.904 1.00 0.00 N ATOM 0 H LYS A 19 0.920 -0.571 14.656 1.00 0.00 H new ATOM 0 HA LYS A 19 0.451 -0.787 17.522 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.629 -1.266 16.073 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.873 0.462 16.236 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.392 0.325 18.456 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.222 -0.941 18.770 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.021 -2.263 17.147 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.079 -1.151 17.993 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.945 -2.348 19.900 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.193 -2.321 19.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.037 -4.575 19.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.221 -4.198 18.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.918 -4.224 18.359 1.00 0.00 H new HETATM 351 N NH2 A 20 0.761 2.110 15.963 1.00 0.00 N TER 354 NH2 A 20