USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=3 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 Single : A 1 ALA N :NH3+ 167:sc= -0.0259 (180deg=-0.189) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 163:sc=-0.00717 (180deg=-0.1) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.064 X(o=-0.064,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.867 0.980 -16.552 1.00 0.00 N ATOM 2 CA ALA A 1 -3.010 0.367 -15.206 1.00 0.00 C ATOM 3 C ALA A 1 -1.764 -0.428 -14.833 1.00 0.00 C ATOM 4 O ALA A 1 -1.843 -1.423 -14.112 1.00 0.00 O ATOM 5 CB ALA A 1 -4.239 -0.527 -15.162 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.793 1.325 -16.876 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.199 1.776 -16.502 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.509 0.269 -17.221 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.131 1.169 -14.478 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.332 -0.970 -14.170 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.128 0.065 -15.379 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.140 -1.319 -15.905 1.00 0.00 H new ATOM 13 N LYS A 2 -0.614 0.016 -15.328 1.00 0.00 N ATOM 14 CA LYS A 2 0.650 -0.654 -15.046 1.00 0.00 C ATOM 15 C LYS A 2 1.395 0.043 -13.912 1.00 0.00 C ATOM 16 O LYS A 2 2.590 0.320 -14.016 1.00 0.00 O ATOM 17 CB LYS A 2 1.523 -0.690 -16.302 1.00 0.00 C ATOM 18 CG LYS A 2 1.918 0.688 -16.809 1.00 0.00 C ATOM 19 CD LYS A 2 1.097 1.093 -18.023 1.00 0.00 C ATOM 20 CE LYS A 2 1.455 2.493 -18.496 1.00 0.00 C ATOM 21 NZ LYS A 2 0.255 3.252 -18.945 1.00 0.00 N ATOM 0 H LYS A 2 -0.531 0.838 -15.927 1.00 0.00 H new ATOM 0 HA LYS A 2 0.430 -1.676 -14.736 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.426 -1.263 -16.090 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.988 -1.219 -17.091 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.781 1.422 -16.015 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.977 0.692 -17.067 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.265 0.381 -18.831 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.036 1.051 -17.776 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.946 3.035 -17.687 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.170 2.427 -19.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.542 4.201 -19.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.199 2.749 -19.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.417 3.337 -18.156 1.00 0.00 H new ATOM 35 N LYS A 3 0.679 0.325 -12.828 1.00 0.00 N ATOM 36 CA LYS A 3 1.272 0.991 -11.673 1.00 0.00 C ATOM 37 C LYS A 3 0.433 0.779 -10.429 1.00 0.00 C ATOM 38 O LYS A 3 0.315 1.667 -9.585 1.00 0.00 O ATOM 39 CB LYS A 3 1.449 2.485 -11.944 1.00 0.00 C ATOM 40 CG LYS A 3 2.329 3.188 -10.923 1.00 0.00 C ATOM 41 CD LYS A 3 1.741 4.527 -10.504 1.00 0.00 C ATOM 42 CE LYS A 3 1.946 5.586 -11.575 1.00 0.00 C ATOM 43 NZ LYS A 3 2.312 6.905 -10.990 1.00 0.00 N ATOM 0 H LYS A 3 -0.311 0.103 -12.725 1.00 0.00 H new ATOM 0 HA LYS A 3 2.253 0.548 -11.501 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.881 2.617 -12.936 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.469 2.962 -11.957 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.449 2.552 -10.046 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.323 3.342 -11.343 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.676 4.411 -10.305 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.205 4.854 -9.574 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.730 5.263 -12.260 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.033 5.690 -12.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.443 7.599 -11.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.553 7.226 -10.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.197 6.812 -10.451 1.00 0.00 H new ATOM 57 N VAL A 4 -0.093 -0.430 -10.287 1.00 0.00 N ATOM 58 CA VAL A 4 -0.855 -0.778 -9.098 1.00 0.00 C ATOM 59 C VAL A 4 0.103 -0.804 -7.916 1.00 0.00 C ATOM 60 O VAL A 4 -0.298 -0.875 -6.754 1.00 0.00 O ATOM 61 CB VAL A 4 -1.551 -2.145 -9.234 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.425 -2.424 -8.020 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.371 -2.202 -10.514 1.00 0.00 C ATOM 0 H VAL A 4 -0.007 -1.179 -10.974 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.639 -0.034 -8.954 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.784 -2.918 -9.286 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.908 -3.394 -8.135 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.808 -2.430 -7.121 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.185 -1.648 -7.933 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.855 -3.175 -10.593 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.130 -1.420 -10.495 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.716 -2.052 -11.372 1.00 0.00 H new ATOM 73 N PHE A 5 1.385 -0.721 -8.260 1.00 0.00 N ATOM 74 CA PHE A 5 2.478 -0.705 -7.309 1.00 0.00 C ATOM 75 C PHE A 5 2.226 0.290 -6.189 1.00 0.00 C ATOM 76 O PHE A 5 2.731 0.140 -5.076 1.00 0.00 O ATOM 77 CB PHE A 5 3.763 -0.354 -8.063 1.00 0.00 C ATOM 78 CG PHE A 5 5.010 -0.490 -7.236 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.459 -1.739 -6.836 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.733 0.630 -6.859 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.606 -1.867 -6.076 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.880 0.508 -6.098 1.00 0.00 C ATOM 83 CZ PHE A 5 7.317 -0.742 -5.706 1.00 0.00 C ATOM 0 H PHE A 5 1.693 -0.662 -9.230 1.00 0.00 H new ATOM 0 HA PHE A 5 2.569 -1.687 -6.846 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.847 -0.999 -8.938 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.690 0.671 -8.428 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.906 -2.622 -7.121 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.396 1.610 -7.163 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.946 -2.846 -5.772 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.434 1.389 -5.810 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.213 -0.840 -5.111 1.00 0.00 H new ATOM 93 N LYS A 6 1.433 1.295 -6.495 1.00 0.00 N ATOM 94 CA LYS A 6 1.085 2.323 -5.524 1.00 0.00 C ATOM 95 C LYS A 6 0.205 1.733 -4.433 1.00 0.00 C ATOM 96 O LYS A 6 0.356 2.059 -3.255 1.00 0.00 O ATOM 97 CB LYS A 6 0.368 3.487 -6.209 1.00 0.00 C ATOM 98 CG LYS A 6 0.511 4.808 -5.471 1.00 0.00 C ATOM 99 CD LYS A 6 -0.089 5.958 -6.265 1.00 0.00 C ATOM 100 CE LYS A 6 0.749 7.221 -6.143 1.00 0.00 C ATOM 101 NZ LYS A 6 -0.022 8.343 -5.541 1.00 0.00 N ATOM 0 H LYS A 6 1.012 1.426 -7.415 1.00 0.00 H new ATOM 0 HA LYS A 6 2.003 2.701 -5.073 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.760 3.601 -7.220 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.691 3.246 -6.303 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.019 4.739 -4.501 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.566 5.007 -5.280 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.169 5.674 -7.314 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.101 6.156 -5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.628 7.016 -5.532 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.108 7.515 -7.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.585 9.185 -5.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.847 8.556 -6.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.343 8.072 -4.589 1.00 0.00 H new ATOM 115 N ARG A 7 -0.705 0.849 -4.830 1.00 0.00 N ATOM 116 CA ARG A 7 -1.595 0.201 -3.878 1.00 0.00 C ATOM 117 C ARG A 7 -0.786 -0.625 -2.887 1.00 0.00 C ATOM 118 O ARG A 7 -1.147 -0.738 -1.715 1.00 0.00 O ATOM 119 CB ARG A 7 -2.600 -0.694 -4.603 1.00 0.00 C ATOM 120 CG ARG A 7 -3.857 0.035 -5.047 1.00 0.00 C ATOM 121 CD ARG A 7 -4.946 -0.939 -5.468 1.00 0.00 C ATOM 122 NE ARG A 7 -6.284 -0.399 -5.237 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.874 0.487 -6.036 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.249 0.934 -7.118 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.092 0.927 -5.753 1.00 0.00 N ATOM 0 H ARG A 7 -0.844 0.567 -5.800 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.144 0.973 -3.338 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.118 -1.134 -5.476 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.881 -1.517 -3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.222 0.661 -4.233 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.620 0.699 -5.878 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.829 -1.178 -6.525 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.831 -1.872 -4.916 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.796 -0.720 -4.415 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.312 0.599 -7.341 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.706 1.613 -7.727 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.577 0.587 -4.923 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.544 1.606 -6.365 1.00 0.00 H new ATOM 139 N LEU A 8 0.317 -1.193 -3.366 1.00 0.00 N ATOM 140 CA LEU A 8 1.185 -2.001 -2.521 1.00 0.00 C ATOM 141 C LEU A 8 1.777 -1.150 -1.405 1.00 0.00 C ATOM 142 O LEU A 8 1.943 -1.616 -0.278 1.00 0.00 O ATOM 143 CB LEU A 8 2.303 -2.633 -3.354 1.00 0.00 C ATOM 144 CG LEU A 8 2.588 -4.104 -3.042 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.768 -5.010 -3.947 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.073 -4.401 -3.191 1.00 0.00 C ATOM 0 H LEU A 8 0.629 -1.108 -4.333 1.00 0.00 H new ATOM 0 HA LEU A 8 0.590 -2.798 -2.075 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.044 -2.544 -4.409 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.218 -2.061 -3.201 1.00 0.00 H new ATOM 0 HG LEU A 8 2.300 -4.300 -2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.984 -6.052 -3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.707 -4.815 -3.792 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.025 -4.813 -4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.258 -5.451 -2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.386 -4.189 -4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.640 -3.776 -2.501 1.00 0.00 H new ATOM 158 N GLU A 9 2.085 0.104 -1.723 1.00 0.00 N ATOM 159 CA GLU A 9 2.646 1.018 -0.739 1.00 0.00 C ATOM 160 C GLU A 9 1.623 1.314 0.348 1.00 0.00 C ATOM 161 O GLU A 9 1.975 1.496 1.514 1.00 0.00 O ATOM 162 CB GLU A 9 3.096 2.318 -1.409 1.00 0.00 C ATOM 163 CG GLU A 9 4.058 2.105 -2.566 1.00 0.00 C ATOM 164 CD GLU A 9 4.314 3.375 -3.354 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.409 4.234 -3.404 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.418 3.510 -3.921 1.00 0.00 O ATOM 0 H GLU A 9 1.955 0.507 -2.651 1.00 0.00 H new ATOM 0 HA GLU A 9 3.516 0.544 -0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.218 2.853 -1.771 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.573 2.955 -0.664 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.004 1.724 -2.181 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.655 1.343 -3.233 1.00 0.00 H new ATOM 173 N LYS A 10 0.352 1.346 -0.039 1.00 0.00 N ATOM 174 CA LYS A 10 -0.722 1.602 0.909 1.00 0.00 C ATOM 175 C LYS A 10 -0.843 0.440 1.882 1.00 0.00 C ATOM 176 O LYS A 10 -1.074 0.635 3.075 1.00 0.00 O ATOM 177 CB LYS A 10 -2.047 1.817 0.175 1.00 0.00 C ATOM 178 CG LYS A 10 -2.335 3.275 -0.146 1.00 0.00 C ATOM 179 CD LYS A 10 -3.709 3.446 -0.774 1.00 0.00 C ATOM 180 CE LYS A 10 -4.063 4.914 -0.945 1.00 0.00 C ATOM 181 NZ LYS A 10 -4.499 5.534 0.336 1.00 0.00 N ATOM 0 H LYS A 10 0.043 1.198 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.487 2.509 1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.036 1.245 -0.753 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.859 1.421 0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.274 3.868 0.766 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.573 3.656 -0.826 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.731 2.950 -1.744 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.459 2.960 -0.150 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.199 5.453 -1.333 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.858 5.012 -1.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.731 6.535 0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.339 5.037 0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.732 5.464 1.034 1.00 0.00 H new ATOM 195 N LEU A 11 -0.668 -0.773 1.366 1.00 0.00 N ATOM 196 CA LEU A 11 -0.741 -1.966 2.196 1.00 0.00 C ATOM 197 C LEU A 11 0.365 -1.942 3.243 1.00 0.00 C ATOM 198 O LEU A 11 0.190 -2.434 4.358 1.00 0.00 O ATOM 199 CB LEU A 11 -0.627 -3.226 1.335 1.00 0.00 C ATOM 200 CG LEU A 11 -1.548 -4.378 1.752 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.513 -4.727 0.629 1.00 0.00 C ATOM 202 CD2 LEU A 11 -0.731 -5.599 2.152 1.00 0.00 C ATOM 0 H LEU A 11 -0.475 -0.953 0.381 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.706 -1.980 2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.845 -2.962 0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.405 -3.576 1.364 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.129 -4.055 2.616 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.158 -5.547 0.945 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.124 -3.856 0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.950 -5.028 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.403 -6.406 2.445 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.122 -5.922 1.308 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.083 -5.344 2.990 1.00 0.00 H new ATOM 214 N PHE A 12 1.501 -1.352 2.881 1.00 0.00 N ATOM 215 CA PHE A 12 2.628 -1.250 3.797 1.00 0.00 C ATOM 216 C PHE A 12 2.255 -0.386 4.992 1.00 0.00 C ATOM 217 O PHE A 12 2.663 -0.660 6.121 1.00 0.00 O ATOM 218 CB PHE A 12 3.848 -0.666 3.082 1.00 0.00 C ATOM 219 CG PHE A 12 5.105 -0.713 3.904 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.338 0.230 4.892 1.00 0.00 C ATOM 221 CD2 PHE A 12 6.054 -1.699 3.686 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.494 0.190 5.649 1.00 0.00 C ATOM 223 CE2 PHE A 12 7.212 -1.744 4.440 1.00 0.00 C ATOM 224 CZ PHE A 12 7.432 -0.799 5.422 1.00 0.00 C ATOM 0 H PHE A 12 1.663 -0.939 1.962 1.00 0.00 H new ATOM 0 HA PHE A 12 2.880 -2.250 4.150 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.010 -1.212 2.153 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.639 0.369 2.811 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.608 1.005 5.073 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.887 -2.440 2.919 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.664 0.931 6.417 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.944 -2.518 4.261 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.336 -0.833 6.012 1.00 0.00 H new ATOM 234 N SER A 13 1.465 0.654 4.740 1.00 0.00 N ATOM 235 CA SER A 13 1.027 1.546 5.805 1.00 0.00 C ATOM 236 C SER A 13 0.066 0.827 6.741 1.00 0.00 C ATOM 237 O SER A 13 -0.149 1.250 7.877 1.00 0.00 O ATOM 238 CB SER A 13 0.364 2.795 5.222 1.00 0.00 C ATOM 239 OG SER A 13 1.297 3.854 5.092 1.00 0.00 O ATOM 0 H SER A 13 1.118 0.898 3.812 1.00 0.00 H new ATOM 0 HA SER A 13 1.903 1.854 6.375 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.064 2.562 4.247 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.459 3.108 5.865 1.00 0.00 H new ATOM 0 HG SER A 13 0.849 4.640 4.716 1.00 0.00 H new ATOM 245 N LYS A 14 -0.497 -0.273 6.259 1.00 0.00 N ATOM 246 CA LYS A 14 -1.423 -1.069 7.052 1.00 0.00 C ATOM 247 C LYS A 14 -0.662 -2.020 7.967 1.00 0.00 C ATOM 248 O LYS A 14 -1.208 -2.534 8.943 1.00 0.00 O ATOM 249 CB LYS A 14 -2.369 -1.856 6.143 1.00 0.00 C ATOM 250 CG LYS A 14 -3.113 -0.988 5.142 1.00 0.00 C ATOM 251 CD LYS A 14 -4.001 -1.822 4.232 1.00 0.00 C ATOM 252 CE LYS A 14 -5.447 -1.810 4.701 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.101 -0.496 4.451 1.00 0.00 N ATOM 0 H LYS A 14 -0.328 -0.635 5.320 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.015 -0.392 7.668 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.797 -2.610 5.603 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.094 -2.387 6.760 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.721 -0.257 5.674 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.396 -0.429 4.540 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.944 -1.437 3.214 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.635 -2.848 4.205 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.002 -2.595 4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.485 -2.038 5.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.134 -0.605 4.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.785 0.191 5.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.842 -0.154 3.503 1.00 0.00 H new ATOM 267 N ILE A 15 0.606 -2.242 7.645 1.00 0.00 N ATOM 268 CA ILE A 15 1.457 -3.121 8.434 1.00 0.00 C ATOM 269 C ILE A 15 2.077 -2.369 9.606 1.00 0.00 C ATOM 270 O ILE A 15 2.337 -2.948 10.661 1.00 0.00 O ATOM 271 CB ILE A 15 2.583 -3.733 7.577 1.00 0.00 C ATOM 272 CG1 ILE A 15 2.009 -4.331 6.291 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.337 -4.791 8.369 1.00 0.00 C ATOM 274 CD1 ILE A 15 3.044 -4.540 5.207 1.00 0.00 C ATOM 0 H ILE A 15 1.069 -1.823 6.839 1.00 0.00 H new ATOM 0 HA ILE A 15 0.823 -3.924 8.811 1.00 0.00 H new ATOM 0 HB ILE A 15 3.283 -2.942 7.306 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.539 -5.287 6.523 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.226 -3.674 5.912 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.129 -5.213 7.750 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.775 -4.337 9.258 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.649 -5.582 8.667 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.566 -4.967 4.325 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.497 -3.583 4.947 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.815 -5.221 5.567 1.00 0.00 H new ATOM 286 N GLN A 16 2.311 -1.073 9.415 1.00 0.00 N ATOM 287 CA GLN A 16 2.899 -0.241 10.459 1.00 0.00 C ATOM 288 C GLN A 16 1.862 0.112 11.520 1.00 0.00 C ATOM 289 O GLN A 16 2.193 0.284 12.693 1.00 0.00 O ATOM 290 CB GLN A 16 3.483 1.037 9.854 1.00 0.00 C ATOM 291 CG GLN A 16 4.672 0.789 8.939 1.00 0.00 C ATOM 292 CD GLN A 16 5.895 1.591 9.339 1.00 0.00 C ATOM 293 OE1 GLN A 16 6.785 1.087 10.024 1.00 0.00 O ATOM 294 NE2 GLN A 16 5.944 2.847 8.912 1.00 0.00 N ATOM 0 H GLN A 16 2.102 -0.578 8.548 1.00 0.00 H new ATOM 0 HA GLN A 16 3.700 -0.808 10.933 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.704 1.552 9.292 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.788 1.704 10.660 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.919 -0.273 8.950 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.396 1.041 7.915 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.183 3.223 8.346 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.742 3.436 9.150 1.00 0.00 H new ATOM 303 N ASN A 17 0.605 0.218 11.099 1.00 0.00 N ATOM 304 CA ASN A 17 -0.482 0.551 12.013 1.00 0.00 C ATOM 305 C ASN A 17 -0.692 -0.562 13.035 1.00 0.00 C ATOM 306 O ASN A 17 -1.132 -1.659 12.691 1.00 0.00 O ATOM 307 CB ASN A 17 -1.775 0.797 11.232 1.00 0.00 C ATOM 308 CG ASN A 17 -2.502 2.043 11.696 1.00 0.00 C ATOM 309 OD1 ASN A 17 -2.593 3.030 10.966 1.00 0.00 O ATOM 310 ND2 ASN A 17 -3.025 2.004 12.916 1.00 0.00 N ATOM 0 H ASN A 17 0.314 0.078 10.131 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.211 1.462 12.547 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.543 0.889 10.171 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.432 -0.066 11.341 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.526 2.813 13.282 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.926 1.165 13.487 1.00 0.00 H new ATOM 317 N ASP A 18 -0.376 -0.271 14.293 1.00 0.00 N ATOM 318 CA ASP A 18 -0.531 -1.248 15.365 1.00 0.00 C ATOM 319 C ASP A 18 -2.006 -1.524 15.641 1.00 0.00 C ATOM 320 O ASP A 18 -2.384 -2.644 15.985 1.00 0.00 O ATOM 321 CB ASP A 18 0.155 -0.753 16.639 1.00 0.00 C ATOM 322 CG ASP A 18 -0.229 0.672 16.987 1.00 0.00 C ATOM 323 OD1 ASP A 18 -1.439 0.941 17.138 1.00 0.00 O ATOM 324 OD2 ASP A 18 0.681 1.519 17.109 1.00 0.00 O ATOM 0 H ASP A 18 -0.011 0.633 14.595 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.060 -2.178 15.046 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.108 -1.410 17.468 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.236 -0.815 16.514 1.00 0.00 H new ATOM 329 N LYS A 19 -2.834 -0.496 15.489 1.00 0.00 N ATOM 330 CA LYS A 19 -4.268 -0.628 15.722 1.00 0.00 C ATOM 331 C LYS A 19 -4.995 -1.008 14.436 1.00 0.00 C ATOM 332 O LYS A 19 -4.451 -0.876 13.339 1.00 0.00 O ATOM 333 CB LYS A 19 -4.838 0.678 16.279 1.00 0.00 C ATOM 334 CG LYS A 19 -4.986 0.679 17.792 1.00 0.00 C ATOM 335 CD LYS A 19 -3.803 1.355 18.467 1.00 0.00 C ATOM 336 CE LYS A 19 -4.217 2.048 19.755 1.00 0.00 C ATOM 337 NZ LYS A 19 -3.551 3.371 19.912 1.00 0.00 N ATOM 0 H LYS A 19 -2.537 0.438 15.206 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.421 -1.423 16.452 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.189 1.503 15.985 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.812 0.862 15.827 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.907 1.193 18.068 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.074 -0.347 18.151 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.034 0.614 18.683 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.362 2.083 17.786 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.299 2.183 19.763 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.968 1.413 20.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.859 3.811 20.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.519 3.240 19.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.809 3.986 19.114 1.00 0.00 H new HETATM 351 N NH2 A 20 -6.228 -1.482 14.574 1.00 0.00 N TER 354 NH2 A 20