USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 195 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc=-0.000556 (180deg=-0.257) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0174 USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0125 (180deg=-0.121) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 19 LYS NZ :NH3+ 152:sc= -0.181 (180deg=-0.872) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.377 -7.527 -5.700 1.00 0.00 N ATOM 2 CA ALA A 1 11.608 -8.742 -6.077 1.00 0.00 C ATOM 3 C ALA A 1 10.829 -9.287 -4.885 1.00 0.00 C ATOM 4 O ALA A 1 9.637 -9.576 -4.990 1.00 0.00 O ATOM 5 CB ALA A 1 12.543 -9.808 -6.628 1.00 0.00 C ATOM 0 H1 ALA A 1 12.898 -7.175 -6.528 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.722 -6.792 -5.365 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.049 -7.763 -4.942 1.00 0.00 H new ATOM 0 HA ALA A 1 10.893 -8.465 -6.852 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.967 -10.692 -6.900 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.054 -9.423 -7.510 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.279 -10.074 -5.869 1.00 0.00 H new ATOM 13 N LYS A 2 11.510 -9.426 -3.753 1.00 0.00 N ATOM 14 CA LYS A 2 10.881 -9.938 -2.541 1.00 0.00 C ATOM 15 C LYS A 2 10.480 -8.797 -1.613 1.00 0.00 C ATOM 16 O LYS A 2 10.513 -8.937 -0.390 1.00 0.00 O ATOM 17 CB LYS A 2 11.828 -10.895 -1.814 1.00 0.00 C ATOM 18 CG LYS A 2 11.152 -12.167 -1.329 1.00 0.00 C ATOM 19 CD LYS A 2 10.779 -12.075 0.141 1.00 0.00 C ATOM 20 CE LYS A 2 11.890 -12.604 1.033 1.00 0.00 C ATOM 21 NZ LYS A 2 12.843 -11.530 1.430 1.00 0.00 N ATOM 0 H LYS A 2 12.497 -9.191 -3.649 1.00 0.00 H new ATOM 0 HA LYS A 2 9.981 -10.480 -2.830 1.00 0.00 H new ATOM 0 HB2 LYS A 2 12.647 -11.161 -2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.268 -10.379 -0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.256 -12.353 -1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 2 11.818 -13.016 -1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.567 -11.037 0.399 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.865 -12.642 0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.456 -13.052 1.927 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.430 -13.394 0.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.438 -11.866 2.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.446 -11.283 0.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.312 -10.689 1.735 1.00 0.00 H new ATOM 35 N LYS A 3 10.101 -7.667 -2.200 1.00 0.00 N ATOM 36 CA LYS A 3 9.693 -6.502 -1.423 1.00 0.00 C ATOM 37 C LYS A 3 8.510 -5.804 -2.061 1.00 0.00 C ATOM 38 O LYS A 3 8.397 -4.579 -2.014 1.00 0.00 O ATOM 39 CB LYS A 3 10.860 -5.527 -1.257 1.00 0.00 C ATOM 40 CG LYS A 3 11.328 -4.911 -2.565 1.00 0.00 C ATOM 41 CD LYS A 3 12.190 -3.681 -2.325 1.00 0.00 C ATOM 42 CE LYS A 3 13.485 -4.035 -1.610 1.00 0.00 C ATOM 43 NZ LYS A 3 13.666 -3.241 -0.363 1.00 0.00 N ATOM 0 H LYS A 3 10.068 -7.533 -3.211 1.00 0.00 H new ATOM 0 HA LYS A 3 9.388 -6.851 -0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.563 -4.730 -0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.696 -6.049 -0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.895 -5.648 -3.133 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.463 -4.638 -3.170 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.419 -3.205 -3.278 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.633 -2.956 -1.732 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.487 -5.098 -1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.328 -3.859 -2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.560 -3.512 0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.690 -2.228 -0.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.875 -3.428 0.286 1.00 0.00 H new ATOM 57 N VAL A 4 7.592 -6.597 -2.595 1.00 0.00 N ATOM 58 CA VAL A 4 6.372 -6.049 -3.168 1.00 0.00 C ATOM 59 C VAL A 4 5.569 -5.418 -2.038 1.00 0.00 C ATOM 60 O VAL A 4 4.627 -4.656 -2.256 1.00 0.00 O ATOM 61 CB VAL A 4 5.525 -7.130 -3.870 1.00 0.00 C ATOM 62 CG1 VAL A 4 5.164 -8.243 -2.898 1.00 0.00 C ATOM 63 CG2 VAL A 4 4.273 -6.517 -4.481 1.00 0.00 C ATOM 0 H VAL A 4 7.668 -7.613 -2.643 1.00 0.00 H new ATOM 0 HA VAL A 4 6.637 -5.311 -3.925 1.00 0.00 H new ATOM 0 HB VAL A 4 6.119 -7.562 -4.675 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.567 -8.996 -3.412 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.076 -8.702 -2.516 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.591 -7.830 -2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.689 -7.296 -4.972 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.674 -6.054 -3.696 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.558 -5.762 -5.213 1.00 0.00 H new ATOM 73 N PHE A 5 5.997 -5.747 -0.819 1.00 0.00 N ATOM 74 CA PHE A 5 5.406 -5.248 0.406 1.00 0.00 C ATOM 75 C PHE A 5 5.197 -3.742 0.354 1.00 0.00 C ATOM 76 O PHE A 5 4.327 -3.195 1.031 1.00 0.00 O ATOM 77 CB PHE A 5 6.330 -5.619 1.568 1.00 0.00 C ATOM 78 CG PHE A 5 5.730 -5.375 2.923 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.639 -6.112 3.355 1.00 0.00 C ATOM 80 CD2 PHE A 5 6.257 -4.410 3.765 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.084 -5.890 4.601 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.707 -4.183 5.013 1.00 0.00 C ATOM 83 CZ PHE A 5 4.619 -4.924 5.431 1.00 0.00 C ATOM 0 H PHE A 5 6.780 -6.381 -0.661 1.00 0.00 H new ATOM 0 HA PHE A 5 4.424 -5.701 0.541 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.598 -6.672 1.484 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.254 -5.047 1.482 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.217 -6.869 2.710 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.108 -3.828 3.443 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.233 -6.471 4.925 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.128 -3.427 5.660 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.187 -4.748 6.405 1.00 0.00 H new ATOM 93 N LYS A 6 6.002 -3.089 -0.459 1.00 0.00 N ATOM 94 CA LYS A 6 5.923 -1.644 -0.624 1.00 0.00 C ATOM 95 C LYS A 6 4.656 -1.261 -1.374 1.00 0.00 C ATOM 96 O LYS A 6 4.048 -0.227 -1.099 1.00 0.00 O ATOM 97 CB LYS A 6 7.156 -1.122 -1.366 1.00 0.00 C ATOM 98 CG LYS A 6 7.757 0.127 -0.744 1.00 0.00 C ATOM 99 CD LYS A 6 8.577 0.913 -1.754 1.00 0.00 C ATOM 100 CE LYS A 6 9.975 0.334 -1.907 1.00 0.00 C ATOM 101 NZ LYS A 6 10.455 0.405 -3.315 1.00 0.00 N ATOM 0 H LYS A 6 6.725 -3.537 -1.022 1.00 0.00 H new ATOM 0 HA LYS A 6 5.892 -1.187 0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.913 -1.906 -1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.884 -0.908 -2.400 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.960 0.758 -0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.388 -0.153 0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.071 0.906 -2.720 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.646 1.954 -1.438 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.665 0.876 -1.261 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.976 -0.704 -1.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.411 0.000 -3.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.811 -0.133 -3.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.479 1.398 -3.624 1.00 0.00 H new ATOM 115 N ARG A 7 4.250 -2.104 -2.315 1.00 0.00 N ATOM 116 CA ARG A 7 3.041 -1.847 -3.080 1.00 0.00 C ATOM 117 C ARG A 7 1.819 -2.005 -2.185 1.00 0.00 C ATOM 118 O ARG A 7 0.808 -1.328 -2.369 1.00 0.00 O ATOM 119 CB ARG A 7 2.941 -2.796 -4.273 1.00 0.00 C ATOM 120 CG ARG A 7 3.513 -2.219 -5.558 1.00 0.00 C ATOM 121 CD ARG A 7 2.527 -1.281 -6.235 1.00 0.00 C ATOM 122 NE ARG A 7 1.320 -1.978 -6.674 1.00 0.00 N ATOM 123 CZ ARG A 7 1.247 -2.705 -7.787 1.00 0.00 C ATOM 124 NH1 ARG A 7 2.306 -2.830 -8.577 1.00 0.00 N ATOM 125 NH2 ARG A 7 0.111 -3.307 -8.111 1.00 0.00 N ATOM 0 H ARG A 7 4.737 -2.965 -2.564 1.00 0.00 H new ATOM 0 HA ARG A 7 3.082 -0.825 -3.457 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.465 -3.722 -4.035 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.894 -3.054 -4.435 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.435 -1.682 -5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.771 -3.030 -6.239 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.254 -0.483 -5.545 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.006 -0.810 -7.093 1.00 0.00 H new ATOM 0 HE ARG A 7 0.484 -1.903 -6.094 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.182 -2.368 -8.333 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.244 -3.388 -9.428 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.706 -3.213 -7.508 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.054 -3.864 -8.964 1.00 0.00 H new ATOM 139 N LEU A 8 1.927 -2.901 -1.207 1.00 0.00 N ATOM 140 CA LEU A 8 0.838 -3.142 -0.274 1.00 0.00 C ATOM 141 C LEU A 8 0.623 -1.924 0.612 1.00 0.00 C ATOM 142 O LEU A 8 -0.512 -1.501 0.833 1.00 0.00 O ATOM 143 CB LEU A 8 1.126 -4.379 0.582 1.00 0.00 C ATOM 144 CG LEU A 8 0.166 -5.552 0.368 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.730 -6.524 -0.657 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.109 -6.263 1.684 1.00 0.00 C ATOM 0 H LEU A 8 2.758 -3.470 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.072 -3.324 -0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.141 -4.717 0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.095 -4.090 1.633 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.776 -5.160 -0.014 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.034 -7.351 -0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.875 -6.008 -1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.686 -6.910 -0.304 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.793 -7.094 1.513 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.827 -6.642 2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.558 -5.563 2.389 1.00 0.00 H new ATOM 158 N GLU A 9 1.716 -1.346 1.103 1.00 0.00 N ATOM 159 CA GLU A 9 1.618 -0.162 1.943 1.00 0.00 C ATOM 160 C GLU A 9 1.087 1.009 1.125 1.00 0.00 C ATOM 161 O GLU A 9 0.482 1.934 1.666 1.00 0.00 O ATOM 162 CB GLU A 9 2.975 0.189 2.556 1.00 0.00 C ATOM 163 CG GLU A 9 4.094 0.307 1.537 1.00 0.00 C ATOM 164 CD GLU A 9 5.402 0.760 2.156 1.00 0.00 C ATOM 165 OE1 GLU A 9 6.024 -0.043 2.883 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.805 1.916 1.912 1.00 0.00 O ATOM 0 H GLU A 9 2.667 -1.675 0.935 1.00 0.00 H new ATOM 0 HA GLU A 9 0.926 -0.372 2.758 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.887 1.132 3.096 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.241 -0.574 3.288 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.241 -0.658 1.051 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.800 1.013 0.760 1.00 0.00 H new ATOM 173 N LYS A 10 1.303 0.951 -0.190 1.00 0.00 N ATOM 174 CA LYS A 10 0.829 1.996 -1.084 1.00 0.00 C ATOM 175 C LYS A 10 -0.688 1.945 -1.190 1.00 0.00 C ATOM 176 O LYS A 10 -1.358 2.978 -1.156 1.00 0.00 O ATOM 177 CB LYS A 10 1.460 1.845 -2.469 1.00 0.00 C ATOM 178 CG LYS A 10 1.241 3.048 -3.372 1.00 0.00 C ATOM 179 CD LYS A 10 0.761 2.632 -4.753 1.00 0.00 C ATOM 180 CE LYS A 10 -0.296 3.585 -5.286 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.741 3.212 -6.656 1.00 0.00 N ATOM 0 H LYS A 10 1.802 0.192 -0.654 1.00 0.00 H new ATOM 0 HA LYS A 10 1.123 2.962 -0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.531 1.677 -2.355 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.048 0.959 -2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.509 3.716 -2.918 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.171 3.609 -3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.607 2.604 -5.440 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.353 1.622 -4.709 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.154 3.588 -4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.103 4.599 -5.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.462 3.887 -6.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.073 3.234 -7.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.145 2.254 -6.641 1.00 0.00 H new ATOM 195 N LEU A 11 -1.229 0.735 -1.304 1.00 0.00 N ATOM 196 CA LEU A 11 -2.671 0.559 -1.396 1.00 0.00 C ATOM 197 C LEU A 11 -3.334 1.034 -0.112 1.00 0.00 C ATOM 198 O LEU A 11 -4.444 1.567 -0.132 1.00 0.00 O ATOM 199 CB LEU A 11 -3.017 -0.908 -1.667 1.00 0.00 C ATOM 200 CG LEU A 11 -3.768 -1.163 -2.977 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.149 -2.329 -3.734 1.00 0.00 C ATOM 202 CD2 LEU A 11 -5.242 -1.425 -2.705 1.00 0.00 C ATOM 0 H LEU A 11 -0.692 -0.132 -1.335 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.045 1.156 -2.227 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.094 -1.488 -1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.621 -1.282 -0.840 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.685 -0.271 -3.597 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.698 -2.493 -4.661 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.108 -2.102 -3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.197 -3.228 -3.120 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.760 -1.604 -3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.344 -2.300 -2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.680 -0.559 -2.209 1.00 0.00 H new ATOM 214 N PHE A 12 -2.636 0.854 1.005 1.00 0.00 N ATOM 215 CA PHE A 12 -3.148 1.284 2.297 1.00 0.00 C ATOM 216 C PHE A 12 -3.278 2.801 2.323 1.00 0.00 C ATOM 217 O PHE A 12 -4.159 3.350 2.985 1.00 0.00 O ATOM 218 CB PHE A 12 -2.227 0.813 3.424 1.00 0.00 C ATOM 219 CG PHE A 12 -2.963 0.369 4.656 1.00 0.00 C ATOM 220 CD1 PHE A 12 -4.063 -0.469 4.558 1.00 0.00 C ATOM 221 CD2 PHE A 12 -2.556 0.789 5.912 1.00 0.00 C ATOM 222 CE1 PHE A 12 -4.742 -0.879 5.689 1.00 0.00 C ATOM 223 CE2 PHE A 12 -3.231 0.382 7.047 1.00 0.00 C ATOM 224 CZ PHE A 12 -4.326 -0.453 6.936 1.00 0.00 C ATOM 0 H PHE A 12 -1.716 0.414 1.039 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.131 0.839 2.449 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.614 -0.012 3.060 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.547 1.623 3.689 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.393 -0.805 3.586 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.701 1.442 6.005 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.597 -1.532 5.599 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.903 0.716 8.020 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.856 -0.772 7.822 1.00 0.00 H new ATOM 234 N SER A 13 -2.399 3.475 1.584 1.00 0.00 N ATOM 235 CA SER A 13 -2.424 4.928 1.509 1.00 0.00 C ATOM 236 C SER A 13 -3.739 5.400 0.901 1.00 0.00 C ATOM 237 O SER A 13 -4.275 6.438 1.287 1.00 0.00 O ATOM 238 CB SER A 13 -1.247 5.441 0.677 1.00 0.00 C ATOM 239 OG SER A 13 -0.134 4.570 0.777 1.00 0.00 O ATOM 0 H SER A 13 -1.663 3.036 1.031 1.00 0.00 H new ATOM 0 HA SER A 13 -2.337 5.329 2.519 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.548 5.533 -0.367 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.965 6.438 1.016 1.00 0.00 H new ATOM 0 HG SER A 13 0.604 4.919 0.235 1.00 0.00 H new ATOM 245 N LYS A 14 -4.260 4.622 -0.045 1.00 0.00 N ATOM 246 CA LYS A 14 -5.520 4.959 -0.694 1.00 0.00 C ATOM 247 C LYS A 14 -6.646 5.000 0.331 1.00 0.00 C ATOM 248 O LYS A 14 -7.559 5.820 0.234 1.00 0.00 O ATOM 249 CB LYS A 14 -5.843 3.946 -1.796 1.00 0.00 C ATOM 250 CG LYS A 14 -6.008 4.574 -3.170 1.00 0.00 C ATOM 251 CD LYS A 14 -5.559 3.628 -4.272 1.00 0.00 C ATOM 252 CE LYS A 14 -4.176 3.991 -4.789 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.194 5.249 -5.585 1.00 0.00 N ATOM 0 H LYS A 14 -3.830 3.758 -0.376 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.423 5.945 -1.148 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.047 3.202 -1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.760 3.417 -1.535 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.052 4.845 -3.325 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.429 5.496 -3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.551 2.606 -3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.275 3.658 -5.093 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.492 4.103 -3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.793 3.177 -5.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.324 5.314 -6.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.020 5.248 -6.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.251 6.065 -4.943 1.00 0.00 H new ATOM 267 N ILE A 15 -6.567 4.116 1.321 1.00 0.00 N ATOM 268 CA ILE A 15 -7.572 4.063 2.371 1.00 0.00 C ATOM 269 C ILE A 15 -7.590 5.368 3.155 1.00 0.00 C ATOM 270 O ILE A 15 -8.636 5.800 3.641 1.00 0.00 O ATOM 271 CB ILE A 15 -7.311 2.892 3.338 1.00 0.00 C ATOM 272 CG1 ILE A 15 -7.154 1.584 2.555 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.435 2.785 4.361 1.00 0.00 C ATOM 274 CD1 ILE A 15 -8.463 1.000 2.066 1.00 0.00 C ATOM 0 H ILE A 15 -5.819 3.429 1.416 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.539 3.911 1.892 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.383 3.081 3.877 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.504 1.761 1.698 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.654 0.851 3.188 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.235 1.953 5.036 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.495 3.710 4.934 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.381 2.615 3.846 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.268 0.076 1.521 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -9.109 0.789 2.919 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -8.956 1.714 1.405 1.00 0.00 H new ATOM 286 N GLN A 16 -6.424 5.998 3.265 1.00 0.00 N ATOM 287 CA GLN A 16 -6.305 7.261 3.979 1.00 0.00 C ATOM 288 C GLN A 16 -7.106 8.348 3.272 1.00 0.00 C ATOM 289 O GLN A 16 -7.647 9.250 3.911 1.00 0.00 O ATOM 290 CB GLN A 16 -4.835 7.675 4.086 1.00 0.00 C ATOM 291 CG GLN A 16 -4.458 8.235 5.447 1.00 0.00 C ATOM 292 CD GLN A 16 -3.663 7.252 6.283 1.00 0.00 C ATOM 293 OE1 GLN A 16 -4.013 6.075 6.379 1.00 0.00 O ATOM 294 NE2 GLN A 16 -2.585 7.730 6.893 1.00 0.00 N ATOM 0 H GLN A 16 -5.550 5.653 2.868 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.706 7.129 4.984 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.206 6.811 3.871 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.620 8.423 3.323 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.875 9.146 5.312 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.364 8.514 5.985 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.332 8.712 6.786 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.010 7.115 7.469 1.00 0.00 H new ATOM 303 N ASN A 17 -7.181 8.252 1.947 1.00 0.00 N ATOM 304 CA ASN A 17 -7.921 9.223 1.153 1.00 0.00 C ATOM 305 C ASN A 17 -9.418 9.114 1.427 1.00 0.00 C ATOM 306 O ASN A 17 -10.144 10.105 1.365 1.00 0.00 O ATOM 307 CB ASN A 17 -7.646 9.012 -0.337 1.00 0.00 C ATOM 308 CG ASN A 17 -6.309 9.585 -0.764 1.00 0.00 C ATOM 309 OD1 ASN A 17 -5.379 9.684 0.036 1.00 0.00 O ATOM 310 ND2 ASN A 17 -6.206 9.966 -2.032 1.00 0.00 N ATOM 0 H ASN A 17 -6.738 7.512 1.403 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.587 10.221 1.437 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.669 7.945 -0.561 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.441 9.477 -0.920 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.330 10.359 -2.377 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.003 9.866 -2.661 1.00 0.00 H new ATOM 317 N TRP A 18 -9.871 7.902 1.733 1.00 0.00 N ATOM 318 CA TRP A 18 -11.281 7.664 2.020 1.00 0.00 C ATOM 319 C TRP A 18 -11.593 7.954 3.485 1.00 0.00 C ATOM 320 O TRP A 18 -12.698 8.379 3.822 1.00 0.00 O ATOM 321 CB TRP A 18 -11.654 6.218 1.679 1.00 0.00 C ATOM 322 CG TRP A 18 -12.721 6.112 0.633 1.00 0.00 C ATOM 323 CD1 TRP A 18 -12.702 6.663 -0.616 1.00 0.00 C ATOM 324 CD2 TRP A 18 -13.966 5.414 0.745 1.00 0.00 C ATOM 325 NE1 TRP A 18 -13.858 6.349 -1.288 1.00 0.00 N ATOM 326 CE2 TRP A 18 -14.651 5.583 -0.474 1.00 0.00 C ATOM 327 CE3 TRP A 18 -14.569 4.660 1.757 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -15.906 5.026 -0.706 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -15.815 4.109 1.525 1.00 0.00 C ATOM 330 CH2 TRP A 18 -16.472 4.294 0.302 1.00 0.00 C ATOM 0 H TRP A 18 -9.283 7.071 1.788 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.874 8.339 1.402 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.764 5.692 1.334 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -11.991 5.714 2.585 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -11.896 7.259 -1.017 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -14.089 6.639 -2.238 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -14.070 4.511 2.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -16.415 5.167 -1.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -16.290 3.526 2.300 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -17.445 3.850 0.152 1.00 0.00 H new ATOM 341 N LYS A 19 -10.612 7.722 4.351 1.00 0.00 N ATOM 342 CA LYS A 19 -10.781 7.958 5.780 1.00 0.00 C ATOM 343 C LYS A 19 -11.019 9.439 6.062 1.00 0.00 C ATOM 344 O LYS A 19 -11.144 10.246 5.141 1.00 0.00 O ATOM 345 CB LYS A 19 -9.550 7.469 6.547 1.00 0.00 C ATOM 346 CG LYS A 19 -9.825 6.267 7.436 1.00 0.00 C ATOM 347 CD LYS A 19 -9.939 4.987 6.624 1.00 0.00 C ATOM 348 CE LYS A 19 -11.044 4.087 7.153 1.00 0.00 C ATOM 349 NZ LYS A 19 -12.373 4.758 7.114 1.00 0.00 N ATOM 0 H LYS A 19 -9.691 7.371 4.088 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.654 7.399 6.116 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.767 7.212 5.834 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.167 8.284 7.161 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.024 6.164 8.168 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.748 6.429 7.993 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.137 5.233 5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.989 4.453 6.650 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.082 3.172 6.561 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.815 3.795 8.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.121 4.042 7.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.519 5.290 7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.409 5.411 6.305 1.00 0.00 H new HETATM 363 N NH2 A 20 -11.083 9.793 7.341 1.00 0.00 N TER 366 NH2 A 20