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+ -122:sc= 0.113 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 163:sc= -0.0391 (180deg=-0.301) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.697) USER MOD Single : A 16 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.053) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.172 -9.203 -6.643 1.00 0.00 N ATOM 2 CA ALA A 1 11.674 -9.543 -5.287 1.00 0.00 C ATOM 3 C ALA A 1 10.520 -9.812 -4.328 1.00 0.00 C ATOM 4 O ALA A 1 9.353 -9.750 -4.713 1.00 0.00 O ATOM 5 CB ALA A 1 12.554 -8.423 -4.753 1.00 0.00 C ATOM 0 H1 ALA A 1 11.559 -9.876 -7.335 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.133 -9.256 -6.652 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.472 -8.239 -6.893 1.00 0.00 H new ATOM 0 HA ALA A 1 12.270 -10.453 -5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.915 -8.686 -3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.404 -8.278 -5.420 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.975 -7.501 -4.697 1.00 0.00 H new ATOM 13 N LYS A 2 10.854 -10.111 -3.076 1.00 0.00 N ATOM 14 CA LYS A 2 9.844 -10.390 -2.063 1.00 0.00 C ATOM 15 C LYS A 2 9.578 -9.159 -1.202 1.00 0.00 C ATOM 16 O LYS A 2 9.239 -9.275 -0.024 1.00 0.00 O ATOM 17 CB LYS A 2 10.286 -11.558 -1.179 1.00 0.00 C ATOM 18 CG LYS A 2 9.146 -12.200 -0.405 1.00 0.00 C ATOM 19 CD LYS A 2 9.660 -13.208 0.610 1.00 0.00 C ATOM 20 CE LYS A 2 9.476 -14.636 0.120 1.00 0.00 C ATOM 21 NZ LYS A 2 9.493 -15.615 1.242 1.00 0.00 N ATOM 0 H LYS A 2 11.815 -10.166 -2.740 1.00 0.00 H new ATOM 0 HA LYS A 2 8.920 -10.659 -2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.762 -12.315 -1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.039 -11.205 -0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.572 -11.428 0.107 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.467 -12.695 -1.099 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.716 -13.023 0.806 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.133 -13.076 1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.531 -14.716 -0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.267 -14.882 -0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.365 -16.576 0.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.404 -15.557 1.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.722 -15.397 1.905 1.00 0.00 H new ATOM 35 N LYS A 3 9.733 -7.980 -1.797 1.00 0.00 N ATOM 36 CA LYS A 3 9.506 -6.729 -1.082 1.00 0.00 C ATOM 37 C LYS A 3 8.481 -5.873 -1.795 1.00 0.00 C ATOM 38 O LYS A 3 8.561 -4.645 -1.784 1.00 0.00 O ATOM 39 CB LYS A 3 10.816 -5.959 -0.909 1.00 0.00 C ATOM 40 CG LYS A 3 11.589 -5.771 -2.204 1.00 0.00 C ATOM 41 CD LYS A 3 12.952 -5.148 -1.953 1.00 0.00 C ATOM 42 CE LYS A 3 14.001 -6.205 -1.647 1.00 0.00 C ATOM 43 NZ LYS A 3 15.319 -5.599 -1.312 1.00 0.00 N ATOM 0 H LYS A 3 10.014 -7.865 -2.771 1.00 0.00 H new ATOM 0 HA LYS A 3 9.116 -6.975 -0.094 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.598 -4.981 -0.481 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.446 -6.487 -0.193 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.714 -6.735 -2.698 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.017 -5.137 -2.882 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.257 -4.574 -2.828 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.885 -4.448 -1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.663 -6.822 -0.814 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.113 -6.865 -2.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.006 -6.353 -1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.654 -5.031 -2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 15.218 -4.989 -0.476 1.00 0.00 H new ATOM 57 N VAL A 4 7.476 -6.530 -2.355 1.00 0.00 N ATOM 58 CA VAL A 4 6.385 -5.820 -3.004 1.00 0.00 C ATOM 59 C VAL A 4 5.619 -5.058 -1.931 1.00 0.00 C ATOM 60 O VAL A 4 4.802 -4.182 -2.215 1.00 0.00 O ATOM 61 CB VAL A 4 5.429 -6.777 -3.741 1.00 0.00 C ATOM 62 CG1 VAL A 4 4.375 -5.993 -4.508 1.00 0.00 C ATOM 63 CG2 VAL A 4 6.206 -7.693 -4.674 1.00 0.00 C ATOM 0 H VAL A 4 7.394 -7.547 -2.373 1.00 0.00 H new ATOM 0 HA VAL A 4 6.800 -5.143 -3.751 1.00 0.00 H new ATOM 0 HB VAL A 4 4.921 -7.396 -3.001 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.709 -6.686 -5.022 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.798 -5.383 -3.813 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.862 -5.348 -5.239 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.515 -8.362 -5.186 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.742 -7.093 -5.409 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.919 -8.281 -4.096 1.00 0.00 H new ATOM 73 N PHE A 5 5.931 -5.412 -0.683 1.00 0.00 N ATOM 74 CA PHE A 5 5.347 -4.809 0.499 1.00 0.00 C ATOM 75 C PHE A 5 5.261 -3.296 0.374 1.00 0.00 C ATOM 76 O PHE A 5 4.381 -2.657 0.950 1.00 0.00 O ATOM 77 CB PHE A 5 6.200 -5.201 1.708 1.00 0.00 C ATOM 78 CG PHE A 5 5.619 -4.776 3.026 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.284 -5.005 3.315 1.00 0.00 C ATOM 80 CD2 PHE A 5 6.409 -4.147 3.975 1.00 0.00 C ATOM 81 CE1 PHE A 5 3.746 -4.615 4.528 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.877 -3.755 5.189 1.00 0.00 C ATOM 83 CZ PHE A 5 4.544 -3.989 5.465 1.00 0.00 C ATOM 0 H PHE A 5 6.611 -6.141 -0.470 1.00 0.00 H new ATOM 0 HA PHE A 5 4.327 -5.174 0.621 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.332 -6.283 1.712 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.191 -4.760 1.600 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.656 -5.494 2.585 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.452 -3.961 3.764 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.704 -4.800 4.742 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.503 -3.266 5.921 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.126 -3.683 6.413 1.00 0.00 H new ATOM 93 N LYS A 6 6.176 -2.742 -0.391 1.00 0.00 N ATOM 94 CA LYS A 6 6.219 -1.305 -0.619 1.00 0.00 C ATOM 95 C LYS A 6 4.994 -0.862 -1.406 1.00 0.00 C ATOM 96 O LYS A 6 4.349 0.128 -1.063 1.00 0.00 O ATOM 97 CB LYS A 6 7.496 -0.917 -1.367 1.00 0.00 C ATOM 98 CG LYS A 6 8.098 0.399 -0.903 1.00 0.00 C ATOM 99 CD LYS A 6 7.295 1.587 -1.407 1.00 0.00 C ATOM 100 CE LYS A 6 7.684 1.958 -2.829 1.00 0.00 C ATOM 101 NZ LYS A 6 7.540 3.418 -3.081 1.00 0.00 N ATOM 0 H LYS A 6 6.908 -3.266 -0.871 1.00 0.00 H new ATOM 0 HA LYS A 6 6.219 -0.801 0.348 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.235 -1.709 -1.242 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.277 -0.851 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.135 0.419 0.186 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.126 0.476 -1.259 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.231 1.351 -1.369 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.456 2.442 -0.750 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.716 1.658 -3.013 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.061 1.405 -3.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.815 3.630 -4.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.551 3.700 -2.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.154 3.945 -2.428 1.00 0.00 H new ATOM 115 N ARG A 7 4.667 -1.613 -2.453 1.00 0.00 N ATOM 116 CA ARG A 7 3.505 -1.301 -3.270 1.00 0.00 C ATOM 117 C ARG A 7 2.241 -1.383 -2.426 1.00 0.00 C ATOM 118 O ARG A 7 1.287 -0.634 -2.638 1.00 0.00 O ATOM 119 CB ARG A 7 3.405 -2.262 -4.456 1.00 0.00 C ATOM 120 CG ARG A 7 4.030 -1.721 -5.732 1.00 0.00 C ATOM 121 CD ARG A 7 5.544 -1.863 -5.715 1.00 0.00 C ATOM 122 NE ARG A 7 6.207 -0.718 -6.334 1.00 0.00 N ATOM 123 CZ ARG A 7 7.463 -0.737 -6.775 1.00 0.00 C ATOM 124 NH1 ARG A 7 8.195 -1.839 -6.665 1.00 0.00 N ATOM 125 NH2 ARG A 7 7.988 0.348 -7.326 1.00 0.00 N ATOM 0 H ARG A 7 5.188 -2.437 -2.753 1.00 0.00 H new ATOM 0 HA ARG A 7 3.614 -0.287 -3.655 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.891 -3.202 -4.193 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.355 -2.487 -4.643 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.623 -2.254 -6.592 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.763 -0.671 -5.852 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.887 -1.968 -4.686 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.829 -2.775 -6.240 1.00 0.00 H new ATOM 0 HE ARG A 7 5.676 0.147 -6.434 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.796 -2.676 -6.241 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.157 -1.848 -7.004 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.430 1.197 -7.412 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.950 0.334 -7.664 1.00 0.00 H new ATOM 139 N LEU A 8 2.249 -2.294 -1.455 1.00 0.00 N ATOM 140 CA LEU A 8 1.111 -2.467 -0.566 1.00 0.00 C ATOM 141 C LEU A 8 0.894 -1.204 0.257 1.00 0.00 C ATOM 142 O LEU A 8 -0.241 -0.833 0.558 1.00 0.00 O ATOM 143 CB LEU A 8 1.329 -3.671 0.354 1.00 0.00 C ATOM 144 CG LEU A 8 0.186 -4.691 0.366 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.665 -6.040 -0.151 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.393 -4.831 1.766 1.00 0.00 C ATOM 0 H LEU A 8 3.031 -2.921 -1.267 1.00 0.00 H new ATOM 0 HA LEU A 8 0.222 -2.651 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.246 -4.178 0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.484 -3.309 1.370 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.601 -4.330 -0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.162 -6.750 -0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.028 -5.930 -1.173 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.472 -6.407 0.483 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.203 -5.560 1.753 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.386 -5.167 2.450 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.777 -3.867 2.099 1.00 0.00 H new ATOM 158 N GLU A 9 1.992 -0.539 0.610 1.00 0.00 N ATOM 159 CA GLU A 9 1.915 0.689 1.386 1.00 0.00 C ATOM 160 C GLU A 9 1.192 1.768 0.592 1.00 0.00 C ATOM 161 O GLU A 9 0.473 2.593 1.157 1.00 0.00 O ATOM 162 CB GLU A 9 3.316 1.169 1.772 1.00 0.00 C ATOM 163 CG GLU A 9 3.317 2.242 2.848 1.00 0.00 C ATOM 164 CD GLU A 9 4.581 3.079 2.836 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.681 2.493 2.907 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.470 4.321 2.756 1.00 0.00 O ATOM 0 H GLU A 9 2.940 -0.831 0.371 1.00 0.00 H new ATOM 0 HA GLU A 9 1.354 0.486 2.298 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.900 0.317 2.120 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.816 1.556 0.884 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.454 2.892 2.708 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.206 1.772 3.825 1.00 0.00 H new ATOM 173 N LYS A 10 1.375 1.746 -0.724 1.00 0.00 N ATOM 174 CA LYS A 10 0.726 2.715 -1.596 1.00 0.00 C ATOM 175 C LYS A 10 -0.779 2.489 -1.596 1.00 0.00 C ATOM 176 O LYS A 10 -1.559 3.432 -1.461 1.00 0.00 O ATOM 177 CB LYS A 10 1.276 2.609 -3.020 1.00 0.00 C ATOM 178 CG LYS A 10 1.222 3.918 -3.791 1.00 0.00 C ATOM 179 CD LYS A 10 0.896 3.688 -5.258 1.00 0.00 C ATOM 180 CE LYS A 10 0.963 4.982 -6.052 1.00 0.00 C ATOM 181 NZ LYS A 10 2.339 5.549 -6.073 1.00 0.00 N ATOM 0 H LYS A 10 1.966 1.070 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 10 0.934 3.717 -1.220 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.309 2.264 -2.977 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.710 1.853 -3.564 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.470 4.571 -3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.180 4.431 -3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.595 2.965 -5.678 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.101 3.256 -5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.630 4.799 -7.074 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.277 5.710 -5.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.414 6.249 -6.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.539 6.009 -5.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.027 4.785 -6.233 1.00 0.00 H new ATOM 195 N LEU A 11 -1.181 1.230 -1.732 1.00 0.00 N ATOM 196 CA LEU A 11 -2.595 0.883 -1.729 1.00 0.00 C ATOM 197 C LEU A 11 -3.201 1.189 -0.366 1.00 0.00 C ATOM 198 O LEU A 11 -4.370 1.561 -0.263 1.00 0.00 O ATOM 199 CB LEU A 11 -2.787 -0.596 -2.079 1.00 0.00 C ATOM 200 CG LEU A 11 -3.454 -0.859 -3.430 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.886 -2.117 -4.070 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.961 -0.977 -3.265 1.00 0.00 C ATOM 0 H LEU A 11 -0.550 0.437 -1.845 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.104 1.481 -2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.813 -1.085 -2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.386 -1.064 -1.298 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.245 -0.015 -4.088 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.372 -2.288 -5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.814 -1.995 -4.223 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.064 -2.970 -3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.420 -1.164 -4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.190 -1.802 -2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.355 -0.049 -2.850 1.00 0.00 H new ATOM 214 N PHE A 12 -2.391 1.045 0.679 1.00 0.00 N ATOM 215 CA PHE A 12 -2.844 1.325 2.033 1.00 0.00 C ATOM 216 C PHE A 12 -3.057 2.822 2.210 1.00 0.00 C ATOM 217 O PHE A 12 -3.932 3.252 2.962 1.00 0.00 O ATOM 218 CB PHE A 12 -1.829 0.812 3.055 1.00 0.00 C ATOM 219 CG PHE A 12 -2.417 0.568 4.415 1.00 0.00 C ATOM 220 CD1 PHE A 12 -3.430 -0.362 4.589 1.00 0.00 C ATOM 221 CD2 PHE A 12 -1.958 1.268 5.519 1.00 0.00 C ATOM 222 CE1 PHE A 12 -3.974 -0.589 5.840 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.498 1.046 6.772 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.507 0.116 6.932 1.00 0.00 C ATOM 0 H PHE A 12 -1.421 0.737 0.612 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.790 0.809 2.198 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.391 -0.115 2.686 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.018 1.535 3.143 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.799 -0.916 3.738 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.169 1.996 5.399 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.763 -1.316 5.963 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.132 1.599 7.624 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.930 -0.060 7.910 1.00 0.00 H new ATOM 234 N SER A 13 -2.257 3.612 1.498 1.00 0.00 N ATOM 235 CA SER A 13 -2.368 5.061 1.564 1.00 0.00 C ATOM 236 C SER A 13 -3.694 5.514 0.969 1.00 0.00 C ATOM 237 O SER A 13 -4.278 6.504 1.408 1.00 0.00 O ATOM 238 CB SER A 13 -1.205 5.720 0.821 1.00 0.00 C ATOM 239 OG SER A 13 -0.794 6.911 1.470 1.00 0.00 O ATOM 0 H SER A 13 -1.528 3.271 0.871 1.00 0.00 H new ATOM 0 HA SER A 13 -2.329 5.365 2.610 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.367 5.026 0.763 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.504 5.945 -0.203 1.00 0.00 H new ATOM 0 HG SER A 13 -0.048 7.312 0.976 1.00 0.00 H new ATOM 245 N LYS A 14 -4.171 4.774 -0.029 1.00 0.00 N ATOM 246 CA LYS A 14 -5.436 5.096 -0.674 1.00 0.00 C ATOM 247 C LYS A 14 -6.588 4.919 0.305 1.00 0.00 C ATOM 248 O LYS A 14 -7.560 5.674 0.279 1.00 0.00 O ATOM 249 CB LYS A 14 -5.650 4.211 -1.904 1.00 0.00 C ATOM 250 CG LYS A 14 -4.444 4.150 -2.828 1.00 0.00 C ATOM 251 CD LYS A 14 -4.598 5.094 -4.009 1.00 0.00 C ATOM 252 CE LYS A 14 -3.326 5.159 -4.839 1.00 0.00 C ATOM 253 NZ LYS A 14 -2.230 5.866 -4.120 1.00 0.00 N ATOM 0 H LYS A 14 -3.701 3.951 -0.406 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.404 6.137 -0.995 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.897 3.201 -1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.508 4.583 -2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.544 4.408 -2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.314 3.130 -3.191 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.426 4.763 -4.636 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.850 6.091 -3.649 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.003 4.148 -5.089 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.532 5.670 -5.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.617 6.348 -4.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.638 6.567 -3.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.669 5.177 -3.580 1.00 0.00 H new ATOM 267 N ILE A 15 -6.467 3.924 1.178 1.00 0.00 N ATOM 268 CA ILE A 15 -7.493 3.659 2.175 1.00 0.00 C ATOM 269 C ILE A 15 -7.581 4.811 3.167 1.00 0.00 C ATOM 270 O ILE A 15 -8.656 5.124 3.679 1.00 0.00 O ATOM 271 CB ILE A 15 -7.209 2.352 2.936 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.956 1.208 1.948 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.363 2.018 3.873 1.00 0.00 C ATOM 274 CD1 ILE A 15 -8.214 0.657 1.310 1.00 0.00 C ATOM 0 H ILE A 15 -5.669 3.290 1.214 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.442 3.557 1.649 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.312 2.486 3.541 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.287 1.561 1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.440 0.400 2.467 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.145 1.091 4.403 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.492 2.826 4.593 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.279 1.898 3.294 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -7.951 -0.149 0.624 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -8.877 0.272 2.085 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -8.721 1.450 0.761 1.00 0.00 H new ATOM 286 N GLN A 16 -6.442 5.447 3.426 1.00 0.00 N ATOM 287 CA GLN A 16 -6.390 6.574 4.347 1.00 0.00 C ATOM 288 C GLN A 16 -7.126 7.773 3.761 1.00 0.00 C ATOM 289 O GLN A 16 -7.686 8.590 4.493 1.00 0.00 O ATOM 290 CB GLN A 16 -4.936 6.944 4.654 1.00 0.00 C ATOM 291 CG GLN A 16 -4.593 6.887 6.134 1.00 0.00 C ATOM 292 CD GLN A 16 -3.839 8.115 6.606 1.00 0.00 C ATOM 293 OE1 GLN A 16 -2.782 8.009 7.228 1.00 0.00 O ATOM 294 NE2 GLN A 16 -4.382 9.291 6.313 1.00 0.00 N ATOM 0 H GLN A 16 -5.544 5.200 3.010 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.880 6.284 5.276 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.275 6.269 4.110 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.740 7.950 4.283 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.511 6.785 6.712 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.992 5.999 6.330 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.260 9.333 5.795 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.921 10.153 6.606 1.00 0.00 H new ATOM 303 N ASN A 17 -7.127 7.870 2.435 1.00 0.00 N ATOM 304 CA ASN A 17 -7.801 8.966 1.751 1.00 0.00 C ATOM 305 C ASN A 17 -9.316 8.784 1.806 1.00 0.00 C ATOM 306 O ASN A 17 -10.069 9.757 1.766 1.00 0.00 O ATOM 307 CB ASN A 17 -7.334 9.052 0.296 1.00 0.00 C ATOM 308 CG ASN A 17 -6.937 10.461 -0.100 1.00 0.00 C ATOM 309 OD1 ASN A 17 -7.772 11.255 -0.533 1.00 0.00 O ATOM 310 ND2 ASN A 17 -5.656 10.778 0.047 1.00 0.00 N ATOM 0 H ASN A 17 -6.669 7.203 1.814 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.545 9.896 2.259 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.486 8.383 0.149 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.132 8.704 -0.360 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.330 11.712 -0.203 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.998 10.088 0.410 1.00 0.00 H new ATOM 317 N TRP A 18 -9.755 7.531 1.899 1.00 0.00 N ATOM 318 CA TRP A 18 -11.178 7.223 1.960 1.00 0.00 C ATOM 319 C TRP A 18 -11.703 7.354 3.387 1.00 0.00 C ATOM 320 O TRP A 18 -12.851 7.742 3.603 1.00 0.00 O ATOM 321 CB TRP A 18 -11.439 5.810 1.433 1.00 0.00 C ATOM 322 CG TRP A 18 -12.001 5.788 0.045 1.00 0.00 C ATOM 323 CD1 TRP A 18 -13.173 5.214 -0.355 1.00 0.00 C ATOM 324 CD2 TRP A 18 -11.415 6.365 -1.128 1.00 0.00 C ATOM 325 NE1 TRP A 18 -13.352 5.398 -1.705 1.00 0.00 N ATOM 326 CE2 TRP A 18 -12.287 6.102 -2.202 1.00 0.00 C ATOM 327 CE3 TRP A 18 -10.239 7.078 -1.374 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -12.018 6.528 -3.500 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -9.973 7.500 -2.663 1.00 0.00 C ATOM 330 CH2 TRP A 18 -10.860 7.224 -3.712 1.00 0.00 C ATOM 0 H TRP A 18 -9.145 6.714 1.934 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.707 7.940 1.332 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.506 5.246 1.448 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -12.130 5.301 2.105 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -13.859 4.691 0.295 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -14.148 5.065 -2.249 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -9.550 7.296 -0.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -12.700 6.316 -4.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -9.067 8.051 -2.865 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -10.624 7.568 -4.708 1.00 0.00 H new ATOM 341 N LYS A 19 -10.856 7.027 4.359 1.00 0.00 N ATOM 342 CA LYS A 19 -11.239 7.108 5.764 1.00 0.00 C ATOM 343 C LYS A 19 -11.063 8.527 6.296 1.00 0.00 C ATOM 344 O LYS A 19 -10.182 9.264 5.851 1.00 0.00 O ATOM 345 CB LYS A 19 -10.412 6.128 6.599 1.00 0.00 C ATOM 346 CG LYS A 19 -8.938 6.495 6.690 1.00 0.00 C ATOM 347 CD LYS A 19 -8.611 7.168 8.015 1.00 0.00 C ATOM 348 CE LYS A 19 -7.770 8.418 7.813 1.00 0.00 C ATOM 349 NZ LYS A 19 -7.408 9.060 9.107 1.00 0.00 N ATOM 0 H LYS A 19 -9.902 6.704 4.199 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.292 6.839 5.843 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.828 6.080 7.605 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.503 5.131 6.169 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.331 5.597 6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.677 7.161 5.868 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.536 7.430 8.529 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.076 6.468 8.657 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.861 8.160 7.269 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.319 9.129 7.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.835 9.909 8.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.274 9.330 9.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.862 8.391 9.686 1.00 0.00 H new HETATM 363 N NH2 A 20 -11.904 8.908 7.250 1.00 0.00 N TER 366 NH2 A 20