USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 191 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.413) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.455 K(o=-0.45,f=-3.1) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.711 6.937 -11.508 1.00 0.00 N ATOM 2 CA ALA A 1 -7.857 6.086 -10.640 1.00 0.00 C ATOM 3 C ALA A 1 -6.737 5.435 -11.445 1.00 0.00 C ATOM 4 O ALA A 1 -6.638 4.210 -11.515 1.00 0.00 O ATOM 5 CB ALA A 1 -8.701 5.023 -9.951 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.465 7.369 -10.937 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.131 7.686 -11.938 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.135 6.353 -12.257 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.402 6.722 -9.881 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.063 4.406 -9.318 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.464 5.504 -9.339 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.181 4.396 -10.702 1.00 0.00 H new ATOM 13 N LYS A 2 -5.893 6.264 -12.052 1.00 0.00 N ATOM 14 CA LYS A 2 -4.779 5.769 -12.852 1.00 0.00 C ATOM 15 C LYS A 2 -3.478 5.796 -12.054 1.00 0.00 C ATOM 16 O LYS A 2 -2.393 5.915 -12.622 1.00 0.00 O ATOM 17 CB LYS A 2 -4.628 6.605 -14.125 1.00 0.00 C ATOM 18 CG LYS A 2 -3.799 5.928 -15.204 1.00 0.00 C ATOM 19 CD LYS A 2 -4.623 4.921 -15.992 1.00 0.00 C ATOM 20 CE LYS A 2 -4.988 5.454 -17.368 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.217 6.294 -17.332 1.00 0.00 N ATOM 0 H LYS A 2 -5.960 7.281 -12.005 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.993 4.736 -13.126 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.618 6.825 -14.524 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.167 7.559 -13.870 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.398 6.681 -15.882 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.947 5.424 -14.747 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.061 3.993 -16.098 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.532 4.682 -15.440 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.158 6.042 -17.761 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.139 4.619 -18.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.431 6.637 -18.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.015 5.727 -16.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.065 7.105 -16.699 1.00 0.00 H new ATOM 35 N LYS A 3 -3.595 5.683 -10.734 1.00 0.00 N ATOM 36 CA LYS A 3 -2.427 5.693 -9.860 1.00 0.00 C ATOM 37 C LYS A 3 -2.822 5.442 -8.420 1.00 0.00 C ATOM 38 O LYS A 3 -2.216 5.979 -7.492 1.00 0.00 O ATOM 39 CB LYS A 3 -1.673 7.018 -9.982 1.00 0.00 C ATOM 40 CG LYS A 3 -0.291 6.994 -9.348 1.00 0.00 C ATOM 41 CD LYS A 3 0.071 8.345 -8.749 1.00 0.00 C ATOM 42 CE LYS A 3 0.566 8.206 -7.318 1.00 0.00 C ATOM 43 NZ LYS A 3 1.782 7.352 -7.230 1.00 0.00 N ATOM 0 H LYS A 3 -4.486 5.584 -10.247 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.766 4.886 -10.176 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.575 7.275 -11.037 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.264 7.807 -9.516 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.259 6.230 -8.571 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.450 6.717 -10.098 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.841 8.819 -9.357 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.800 8.999 -8.772 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.786 9.194 -6.913 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.224 7.777 -6.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.332 7.617 -6.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.500 6.353 -7.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.364 7.488 -8.081 1.00 0.00 H new ATOM 57 N VAL A 4 -3.798 4.566 -8.237 1.00 0.00 N ATOM 58 CA VAL A 4 -4.219 4.182 -6.900 1.00 0.00 C ATOM 59 C VAL A 4 -3.081 3.399 -6.258 1.00 0.00 C ATOM 60 O VAL A 4 -3.062 3.150 -5.053 1.00 0.00 O ATOM 61 CB VAL A 4 -5.494 3.316 -6.922 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.958 3.012 -5.506 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.593 4.006 -7.715 1.00 0.00 C ATOM 0 H VAL A 4 -4.310 4.111 -8.992 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.452 5.082 -6.331 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.262 2.371 -7.413 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.859 2.400 -5.542 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.174 2.473 -4.974 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.174 3.945 -4.986 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.486 3.380 -7.720 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.826 4.966 -7.255 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.257 4.166 -8.739 1.00 0.00 H new ATOM 73 N PHE A 5 -2.121 3.035 -7.111 1.00 0.00 N ATOM 74 CA PHE A 5 -0.932 2.299 -6.728 1.00 0.00 C ATOM 75 C PHE A 5 -0.322 2.834 -5.443 1.00 0.00 C ATOM 76 O PHE A 5 0.313 2.101 -4.685 1.00 0.00 O ATOM 77 CB PHE A 5 0.074 2.386 -7.878 1.00 0.00 C ATOM 78 CG PHE A 5 1.296 1.535 -7.685 1.00 0.00 C ATOM 79 CD1 PHE A 5 1.182 0.223 -7.254 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.559 2.047 -7.934 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.305 -0.563 -7.076 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.686 1.267 -7.758 1.00 0.00 C ATOM 83 CZ PHE A 5 3.559 -0.040 -7.328 1.00 0.00 C ATOM 0 H PHE A 5 -2.157 3.252 -8.107 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.202 1.261 -6.535 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.420 2.090 -8.803 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.382 3.424 -8.000 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.204 -0.190 -7.055 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.664 3.068 -8.270 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.203 -1.584 -6.740 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.665 1.678 -7.956 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.438 -0.652 -7.189 1.00 0.00 H new ATOM 93 N LYS A 6 -0.532 4.110 -5.208 1.00 0.00 N ATOM 94 CA LYS A 6 -0.019 4.762 -4.011 1.00 0.00 C ATOM 95 C LYS A 6 -0.740 4.237 -2.779 1.00 0.00 C ATOM 96 O LYS A 6 -0.115 3.930 -1.765 1.00 0.00 O ATOM 97 CB LYS A 6 -0.180 6.281 -4.114 1.00 0.00 C ATOM 98 CG LYS A 6 1.029 7.057 -3.614 1.00 0.00 C ATOM 99 CD LYS A 6 0.671 7.955 -2.440 1.00 0.00 C ATOM 100 CE LYS A 6 0.588 7.168 -1.142 1.00 0.00 C ATOM 101 NZ LYS A 6 1.918 7.040 -0.483 1.00 0.00 N ATOM 0 H LYS A 6 -1.057 4.725 -5.830 1.00 0.00 H new ATOM 0 HA LYS A 6 1.043 4.535 -3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.368 6.548 -5.154 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.058 6.584 -3.543 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.811 6.360 -3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.435 7.662 -4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.418 8.743 -2.342 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.284 8.444 -2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.108 7.661 -0.463 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.186 6.175 -1.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.818 6.497 0.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.575 6.547 -1.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.290 7.986 -0.266 1.00 0.00 H new ATOM 115 N ARG A 7 -2.059 4.118 -2.881 1.00 0.00 N ATOM 116 CA ARG A 7 -2.858 3.608 -1.777 1.00 0.00 C ATOM 117 C ARG A 7 -2.461 2.171 -1.469 1.00 0.00 C ATOM 118 O ARG A 7 -2.515 1.733 -0.320 1.00 0.00 O ATOM 119 CB ARG A 7 -4.348 3.677 -2.113 1.00 0.00 C ATOM 120 CG ARG A 7 -4.970 5.040 -1.852 1.00 0.00 C ATOM 121 CD ARG A 7 -6.270 4.922 -1.072 1.00 0.00 C ATOM 122 NE ARG A 7 -6.040 4.558 0.324 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.496 5.374 1.223 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.126 6.601 0.878 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.320 4.962 2.471 1.00 0.00 N ATOM 0 H ARG A 7 -2.594 4.367 -3.713 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.672 4.228 -0.900 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.487 3.419 -3.163 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.879 2.927 -1.527 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.267 5.661 -1.297 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.159 5.542 -2.801 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.806 5.870 -1.116 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.908 4.173 -1.542 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.313 3.623 0.627 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.258 6.923 -0.081 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.709 7.222 1.572 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.602 4.020 2.742 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.903 5.587 3.160 1.00 0.00 H new ATOM 139 N LEU A 8 -2.052 1.444 -2.506 1.00 0.00 N ATOM 140 CA LEU A 8 -1.634 0.059 -2.345 1.00 0.00 C ATOM 141 C LEU A 8 -0.370 -0.015 -1.500 1.00 0.00 C ATOM 142 O LEU A 8 -0.188 -0.949 -0.718 1.00 0.00 O ATOM 143 CB LEU A 8 -1.394 -0.589 -3.710 1.00 0.00 C ATOM 144 CG LEU A 8 -2.660 -1.007 -4.459 1.00 0.00 C ATOM 145 CD1 LEU A 8 -2.396 -1.076 -5.955 1.00 0.00 C ATOM 146 CD2 LEU A 8 -3.167 -2.344 -3.942 1.00 0.00 C ATOM 0 H LEU A 8 -2.002 1.792 -3.463 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.429 -0.486 -1.836 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.835 0.109 -4.333 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.765 -1.468 -3.572 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.430 -0.256 -4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.308 -1.375 -6.472 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.080 -0.097 -6.314 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.611 -1.806 -6.153 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.068 -2.626 -4.486 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.401 -3.105 -4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.396 -2.260 -2.880 1.00 0.00 H new ATOM 158 N GLU A 9 0.498 0.981 -1.654 1.00 0.00 N ATOM 159 CA GLU A 9 1.738 1.027 -0.892 1.00 0.00 C ATOM 160 C GLU A 9 1.443 1.241 0.586 1.00 0.00 C ATOM 161 O GLU A 9 2.166 0.748 1.451 1.00 0.00 O ATOM 162 CB GLU A 9 2.646 2.142 -1.415 1.00 0.00 C ATOM 163 CG GLU A 9 3.167 1.894 -2.821 1.00 0.00 C ATOM 164 CD GLU A 9 4.097 0.699 -2.896 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.288 0.850 -2.552 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.634 -0.389 -3.300 1.00 0.00 O ATOM 0 H GLU A 9 0.365 1.762 -2.296 1.00 0.00 H new ATOM 0 HA GLU A 9 2.252 0.074 -1.012 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.096 3.083 -1.401 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.492 2.257 -0.738 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.324 1.737 -3.494 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.693 2.782 -3.171 1.00 0.00 H new ATOM 173 N LYS A 10 0.367 1.968 0.869 1.00 0.00 N ATOM 174 CA LYS A 10 -0.029 2.231 2.245 1.00 0.00 C ATOM 175 C LYS A 10 -0.541 0.954 2.893 1.00 0.00 C ATOM 176 O LYS A 10 -0.242 0.671 4.053 1.00 0.00 O ATOM 177 CB LYS A 10 -1.104 3.318 2.297 1.00 0.00 C ATOM 178 CG LYS A 10 -1.507 3.708 3.710 1.00 0.00 C ATOM 179 CD LYS A 10 -0.765 4.949 4.179 1.00 0.00 C ATOM 180 CE LYS A 10 -1.473 6.221 3.739 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.800 7.441 4.264 1.00 0.00 N ATOM 0 H LYS A 10 -0.244 2.384 0.166 1.00 0.00 H new ATOM 0 HA LYS A 10 0.843 2.583 2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.740 4.203 1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.986 2.971 1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.581 3.890 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.301 2.881 4.390 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.681 4.935 5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.250 4.940 3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.502 6.262 2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.507 6.199 4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.313 8.286 3.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.795 7.414 5.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.179 7.476 3.914 1.00 0.00 H new ATOM 195 N LEU A 11 -1.302 0.175 2.130 1.00 0.00 N ATOM 196 CA LEU A 11 -1.835 -1.082 2.632 1.00 0.00 C ATOM 197 C LEU A 11 -0.718 -2.100 2.806 1.00 0.00 C ATOM 198 O LEU A 11 -0.850 -3.062 3.561 1.00 0.00 O ATOM 199 CB LEU A 11 -2.911 -1.628 1.690 1.00 0.00 C ATOM 200 CG LEU A 11 -4.326 -1.107 1.951 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.626 0.090 1.062 1.00 0.00 C ATOM 202 CD2 LEU A 11 -5.351 -2.209 1.728 1.00 0.00 C ATOM 0 H LEU A 11 -1.561 0.392 1.168 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.292 -0.896 3.604 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.633 -1.383 0.665 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.921 -2.715 1.766 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.388 -0.787 2.991 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.636 0.447 1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.912 0.886 1.271 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.545 -0.205 0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.351 -1.820 1.918 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.289 -2.561 0.698 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.149 -3.037 2.407 1.00 0.00 H new ATOM 214 N PHE A 12 0.388 -1.866 2.114 1.00 0.00 N ATOM 215 CA PHE A 12 1.542 -2.748 2.202 1.00 0.00 C ATOM 216 C PHE A 12 2.288 -2.497 3.506 1.00 0.00 C ATOM 217 O PHE A 12 2.880 -3.410 4.081 1.00 0.00 O ATOM 218 CB PHE A 12 2.475 -2.533 1.008 1.00 0.00 C ATOM 219 CG PHE A 12 2.863 -3.808 0.314 1.00 0.00 C ATOM 220 CD1 PHE A 12 3.965 -4.535 0.737 1.00 0.00 C ATOM 221 CD2 PHE A 12 2.126 -4.279 -0.761 1.00 0.00 C ATOM 222 CE1 PHE A 12 4.325 -5.707 0.100 1.00 0.00 C ATOM 223 CE2 PHE A 12 2.481 -5.451 -1.401 1.00 0.00 C ATOM 224 CZ PHE A 12 3.581 -6.166 -0.971 1.00 0.00 C ATOM 0 H PHE A 12 0.510 -1.072 1.485 1.00 0.00 H new ATOM 0 HA PHE A 12 1.195 -3.781 2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.988 -1.872 0.291 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.377 -2.025 1.349 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.549 -4.181 1.574 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.265 -3.724 -1.102 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.186 -6.264 0.438 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.898 -5.808 -2.237 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.860 -7.082 -1.470 1.00 0.00 H new ATOM 234 N SER A 13 2.243 -1.252 3.974 1.00 0.00 N ATOM 235 CA SER A 13 2.903 -0.886 5.218 1.00 0.00 C ATOM 236 C SER A 13 2.203 -1.547 6.399 1.00 0.00 C ATOM 237 O SER A 13 2.836 -1.884 7.399 1.00 0.00 O ATOM 238 CB SER A 13 2.908 0.634 5.394 1.00 0.00 C ATOM 239 OG SER A 13 3.734 1.256 4.425 1.00 0.00 O ATOM 0 H SER A 13 1.757 -0.484 3.510 1.00 0.00 H new ATOM 0 HA SER A 13 3.935 -1.235 5.178 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.891 1.017 5.309 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.261 0.886 6.394 1.00 0.00 H new ATOM 0 HG SER A 13 3.719 2.227 4.557 1.00 0.00 H new ATOM 245 N LYS A 14 0.892 -1.740 6.271 1.00 0.00 N ATOM 246 CA LYS A 14 0.113 -2.372 7.325 1.00 0.00 C ATOM 247 C LYS A 14 0.488 -3.843 7.451 1.00 0.00 C ATOM 248 O LYS A 14 0.581 -4.378 8.556 1.00 0.00 O ATOM 249 CB LYS A 14 -1.385 -2.230 7.043 1.00 0.00 C ATOM 250 CG LYS A 14 -2.199 -1.844 8.267 1.00 0.00 C ATOM 251 CD LYS A 14 -2.501 -0.354 8.288 1.00 0.00 C ATOM 252 CE LYS A 14 -1.426 0.424 9.031 1.00 0.00 C ATOM 253 NZ LYS A 14 -1.858 0.790 10.408 1.00 0.00 N ATOM 0 H LYS A 14 0.352 -1.468 5.450 1.00 0.00 H new ATOM 0 HA LYS A 14 0.338 -1.872 8.267 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.531 -1.478 6.268 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.763 -3.173 6.648 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.133 -2.406 8.276 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.653 -2.118 9.170 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.579 0.017 7.266 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.467 -0.185 8.763 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.516 -0.173 9.083 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.182 1.329 8.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.098 1.319 10.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.712 1.381 10.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.066 -0.074 10.948 1.00 0.00 H new ATOM 267 N ILE A 15 0.719 -4.489 6.312 1.00 0.00 N ATOM 268 CA ILE A 15 1.101 -5.893 6.304 1.00 0.00 C ATOM 269 C ILE A 15 2.487 -6.062 6.910 1.00 0.00 C ATOM 270 O ILE A 15 2.787 -7.085 7.527 1.00 0.00 O ATOM 271 CB ILE A 15 1.091 -6.478 4.878 1.00 0.00 C ATOM 272 CG1 ILE A 15 -0.248 -6.195 4.196 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.364 -7.975 4.915 1.00 0.00 C ATOM 274 CD1 ILE A 15 -0.277 -6.586 2.734 1.00 0.00 C ATOM 0 H ILE A 15 0.648 -4.063 5.388 1.00 0.00 H new ATOM 0 HA ILE A 15 0.367 -6.435 6.900 1.00 0.00 H new ATOM 0 HB ILE A 15 1.881 -5.998 4.301 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.036 -6.733 4.723 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.474 -5.132 4.284 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.353 -8.372 3.900 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.340 -8.156 5.365 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.594 -8.471 5.507 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.257 -6.357 2.315 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.488 -6.029 2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.083 -7.654 2.639 1.00 0.00 H new ATOM 286 N TRP A 16 3.326 -5.043 6.744 1.00 0.00 N ATOM 287 CA TRP A 16 4.675 -5.072 7.291 1.00 0.00 C ATOM 288 C TRP A 16 4.646 -4.834 8.796 1.00 0.00 C ATOM 289 O TRP A 16 5.608 -5.135 9.503 1.00 0.00 O ATOM 290 CB TRP A 16 5.554 -4.024 6.606 1.00 0.00 C ATOM 291 CG TRP A 16 6.983 -4.451 6.458 1.00 0.00 C ATOM 292 CD1 TRP A 16 8.042 -4.047 7.219 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.510 -5.365 5.489 1.00 0.00 C ATOM 294 NE1 TRP A 16 9.195 -4.652 6.783 1.00 0.00 N ATOM 295 CE2 TRP A 16 8.895 -5.466 5.722 1.00 0.00 C ATOM 296 CE3 TRP A 16 6.947 -6.108 4.448 1.00 0.00 C ATOM 297 CZ2 TRP A 16 9.723 -6.280 4.952 1.00 0.00 C ATOM 298 CZ3 TRP A 16 7.769 -6.915 3.684 1.00 0.00 C ATOM 299 CH2 TRP A 16 9.144 -6.996 3.940 1.00 0.00 C ATOM 0 H TRP A 16 3.094 -4.190 6.236 1.00 0.00 H new ATOM 0 HA TRP A 16 5.100 -6.058 7.103 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.144 -3.805 5.620 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.517 -3.098 7.180 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.982 -3.353 8.044 1.00 0.00 H new ATOM 0 HE1 TRP A 16 10.123 -4.518 7.183 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.888 -6.053 4.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.783 -6.344 5.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.344 -7.493 2.876 1.00 0.00 H new ATOM 0 HH2 TRP A 16 9.760 -7.637 3.326 1.00 0.00 H new ATOM 310 N ASN A 17 3.530 -4.302 9.278 1.00 0.00 N ATOM 311 CA ASN A 17 3.360 -4.032 10.699 1.00 0.00 C ATOM 312 C ASN A 17 2.913 -5.294 11.429 1.00 0.00 C ATOM 313 O ASN A 17 3.211 -5.479 12.609 1.00 0.00 O ATOM 314 CB ASN A 17 2.338 -2.914 10.913 1.00 0.00 C ATOM 315 CG ASN A 17 2.860 -1.561 10.468 1.00 0.00 C ATOM 316 OD1 ASN A 17 3.853 -1.473 9.745 1.00 0.00 O ATOM 317 ND2 ASN A 17 2.191 -0.498 10.899 1.00 0.00 N ATOM 0 H ASN A 17 2.727 -4.048 8.703 1.00 0.00 H new ATOM 0 HA ASN A 17 4.320 -3.711 11.105 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.427 -3.148 10.362 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.070 -2.868 11.968 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.495 0.438 10.632 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.373 -0.618 11.497 1.00 0.00 H new ATOM 324 N ASP A 18 2.200 -6.162 10.716 1.00 0.00 N ATOM 325 CA ASP A 18 1.716 -7.410 11.292 1.00 0.00 C ATOM 326 C ASP A 18 2.788 -8.493 11.216 1.00 0.00 C ATOM 327 O ASP A 18 2.831 -9.398 12.049 1.00 0.00 O ATOM 328 CB ASP A 18 0.450 -7.873 10.567 1.00 0.00 C ATOM 329 CG ASP A 18 -0.671 -8.222 11.527 1.00 0.00 C ATOM 330 OD1 ASP A 18 -0.410 -8.956 12.503 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.810 -7.762 11.302 1.00 0.00 O ATOM 0 H ASP A 18 1.945 -6.023 9.738 1.00 0.00 H new ATOM 0 HA ASP A 18 1.479 -7.232 12.341 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.114 -7.087 9.891 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.684 -8.743 9.954 1.00 0.00 H new ATOM 336 N LYS A 19 3.653 -8.394 10.210 1.00 0.00 N ATOM 337 CA LYS A 19 4.726 -9.365 10.025 1.00 0.00 C ATOM 338 C LYS A 19 5.806 -9.193 11.088 1.00 0.00 C ATOM 339 O LYS A 19 6.385 -8.117 11.232 1.00 0.00 O ATOM 340 CB LYS A 19 5.338 -9.219 8.630 1.00 0.00 C ATOM 341 CG LYS A 19 5.649 -10.547 7.961 1.00 0.00 C ATOM 342 CD LYS A 19 4.420 -11.132 7.285 1.00 0.00 C ATOM 343 CE LYS A 19 4.523 -12.643 7.152 1.00 0.00 C ATOM 344 NZ LYS A 19 3.216 -13.313 7.396 1.00 0.00 N ATOM 0 H LYS A 19 3.631 -7.651 9.511 1.00 0.00 H new ATOM 0 HA LYS A 19 4.300 -10.363 10.125 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.652 -8.655 7.998 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.255 -8.635 8.704 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.439 -10.408 7.223 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.026 -11.250 8.704 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.530 -10.876 7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.300 -10.686 6.298 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.880 -12.896 6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.262 -13.020 7.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.329 -14.342 7.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.887 -13.093 8.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.517 -12.973 6.705 1.00 0.00 H new HETATM 358 N NH2 A 20 6.075 -10.260 11.832 1.00 0.00 N TER 361 NH2 A 20