USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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= -0.0258 (180deg=-0.197) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0101) 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+ 148:sc=-0.00142 (180deg=-1.29) 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 -3.634 15.564 5.178 1.00 0.00 N ATOM 2 CA ALA A 1 -3.169 15.706 3.774 1.00 0.00 C ATOM 3 C ALA A 1 -1.744 15.187 3.614 1.00 0.00 C ATOM 4 O ALA A 1 -1.373 14.678 2.557 1.00 0.00 O ATOM 5 CB ALA A 1 -3.252 17.161 3.336 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.662 15.713 5.220 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.408 14.609 5.524 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.157 16.270 5.775 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.821 15.107 3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.908 17.251 2.306 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.284 17.504 3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.623 17.772 3.983 1.00 0.00 H new ATOM 13 N LYS A 2 -0.950 15.318 4.672 1.00 0.00 N ATOM 14 CA LYS A 2 0.435 14.861 4.650 1.00 0.00 C ATOM 15 C LYS A 2 0.547 13.446 5.213 1.00 0.00 C ATOM 16 O LYS A 2 1.409 13.160 6.045 1.00 0.00 O ATOM 17 CB LYS A 2 1.322 15.825 5.446 1.00 0.00 C ATOM 18 CG LYS A 2 2.296 16.609 4.580 1.00 0.00 C ATOM 19 CD LYS A 2 1.966 18.093 4.570 1.00 0.00 C ATOM 20 CE LYS A 2 3.077 18.907 3.925 1.00 0.00 C ATOM 21 NZ LYS A 2 3.322 20.184 4.649 1.00 0.00 N ATOM 0 H LYS A 2 -1.242 15.737 5.555 1.00 0.00 H new ATOM 0 HA LYS A 2 0.776 14.843 3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.688 16.525 5.990 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.883 15.259 6.190 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.311 16.464 4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.270 16.223 3.561 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.034 18.256 4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.807 18.438 5.592 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.994 18.318 3.907 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.815 19.122 2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.086 20.709 4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.454 20.757 4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.597 19.979 5.631 1.00 0.00 H new ATOM 35 N LYS A 3 -0.333 12.563 4.753 1.00 0.00 N ATOM 36 CA LYS A 3 -0.336 11.178 5.209 1.00 0.00 C ATOM 37 C LYS A 3 -0.757 10.237 4.100 1.00 0.00 C ATOM 38 O LYS A 3 -1.423 9.230 4.341 1.00 0.00 O ATOM 39 CB LYS A 3 -1.253 11.013 6.422 1.00 0.00 C ATOM 40 CG LYS A 3 -1.058 9.698 7.158 1.00 0.00 C ATOM 41 CD LYS A 3 -1.713 9.726 8.530 1.00 0.00 C ATOM 42 CE LYS A 3 -1.894 8.324 9.089 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.591 7.632 9.287 1.00 0.00 N ATOM 0 H LYS A 3 -1.053 12.782 4.065 1.00 0.00 H new ATOM 0 HA LYS A 3 0.682 10.922 5.502 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.078 11.837 7.114 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.290 11.087 6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.480 8.884 6.569 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.007 9.495 7.266 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.103 10.316 9.214 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.682 10.220 8.462 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.424 8.378 10.040 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.516 7.740 8.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.752 6.714 9.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.134 7.482 8.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.025 8.217 9.887 1.00 0.00 H new ATOM 57 N VAL A 4 -0.303 10.533 2.889 1.00 0.00 N ATOM 58 CA VAL A 4 -0.574 9.663 1.755 1.00 0.00 C ATOM 59 C VAL A 4 0.085 8.318 2.032 1.00 0.00 C ATOM 60 O VAL A 4 -0.233 7.300 1.420 1.00 0.00 O ATOM 61 CB VAL A 4 -0.029 10.245 0.437 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.513 9.428 -0.751 1.00 0.00 C ATOM 63 CG2 VAL A 4 -0.433 11.704 0.291 1.00 0.00 C ATOM 0 H VAL A 4 0.250 11.362 2.669 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.653 9.560 1.638 1.00 0.00 H new ATOM 0 HB VAL A 4 1.060 10.194 0.462 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.117 9.856 -1.672 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.167 8.399 -0.650 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.602 9.443 -0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.039 12.099 -0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.520 11.782 0.289 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.029 12.278 1.125 1.00 0.00 H new ATOM 73 N PHE A 5 1.002 8.352 3.002 1.00 0.00 N ATOM 74 CA PHE A 5 1.739 7.190 3.457 1.00 0.00 C ATOM 75 C PHE A 5 0.830 5.984 3.631 1.00 0.00 C ATOM 76 O PHE A 5 1.255 4.837 3.490 1.00 0.00 O ATOM 77 CB PHE A 5 2.417 7.544 4.782 1.00 0.00 C ATOM 78 CG PHE A 5 3.414 6.522 5.248 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.570 6.280 4.522 1.00 0.00 C ATOM 80 CD2 PHE A 5 3.196 5.804 6.413 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.488 5.340 4.949 1.00 0.00 C ATOM 82 CE2 PHE A 5 4.111 4.863 6.845 1.00 0.00 C ATOM 83 CZ PHE A 5 5.259 4.631 6.112 1.00 0.00 C ATOM 0 H PHE A 5 1.251 9.208 3.497 1.00 0.00 H new ATOM 0 HA PHE A 5 2.484 6.921 2.708 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.920 8.505 4.676 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.652 7.667 5.549 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.755 6.832 3.613 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.301 5.982 6.990 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.384 5.160 4.374 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.929 4.310 7.754 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.976 3.897 6.448 1.00 0.00 H new ATOM 93 N LYS A 6 -0.421 6.262 3.928 1.00 0.00 N ATOM 94 CA LYS A 6 -1.417 5.218 4.116 1.00 0.00 C ATOM 95 C LYS A 6 -1.656 4.478 2.808 1.00 0.00 C ATOM 96 O LYS A 6 -1.745 3.250 2.784 1.00 0.00 O ATOM 97 CB LYS A 6 -2.728 5.814 4.636 1.00 0.00 C ATOM 98 CG LYS A 6 -3.207 5.188 5.935 1.00 0.00 C ATOM 99 CD LYS A 6 -3.928 6.202 6.809 1.00 0.00 C ATOM 100 CE LYS A 6 -5.434 6.127 6.622 1.00 0.00 C ATOM 101 NZ LYS A 6 -6.165 6.811 7.724 1.00 0.00 N ATOM 0 H LYS A 6 -0.779 7.210 4.046 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.042 4.511 4.856 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.596 6.886 4.786 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.500 5.691 3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.875 4.356 5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.356 4.778 6.478 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.681 6.023 7.855 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.580 7.206 6.566 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.705 6.582 5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.742 5.083 6.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.189 6.737 7.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.927 6.361 8.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.890 7.814 7.753 1.00 0.00 H new ATOM 115 N ARG A 7 -1.743 5.232 1.716 1.00 0.00 N ATOM 116 CA ARG A 7 -1.953 4.639 0.403 1.00 0.00 C ATOM 117 C ARG A 7 -0.797 3.711 0.057 1.00 0.00 C ATOM 118 O ARG A 7 -0.986 2.679 -0.587 1.00 0.00 O ATOM 119 CB ARG A 7 -2.089 5.727 -0.663 1.00 0.00 C ATOM 120 CG ARG A 7 -3.528 5.996 -1.076 1.00 0.00 C ATOM 121 CD ARG A 7 -3.868 7.476 -0.995 1.00 0.00 C ATOM 122 NE ARG A 7 -3.567 8.177 -2.241 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.092 9.354 -2.575 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.942 9.966 -1.760 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.766 9.922 -3.728 1.00 0.00 N ATOM 0 H ARG A 7 -1.672 6.249 1.716 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.877 4.062 0.429 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.649 6.650 -0.286 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.515 5.436 -1.543 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.687 5.641 -2.094 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.203 5.432 -0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.926 7.592 -0.760 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.308 7.932 -0.178 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.917 7.739 -2.893 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.197 9.535 -0.871 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.340 10.868 -2.022 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.113 9.457 -4.359 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.168 10.824 -3.984 1.00 0.00 H new ATOM 139 N LEU A 8 0.402 4.080 0.501 1.00 0.00 N ATOM 140 CA LEU A 8 1.587 3.274 0.248 1.00 0.00 C ATOM 141 C LEU A 8 1.459 1.924 0.938 1.00 0.00 C ATOM 142 O LEU A 8 1.837 0.892 0.383 1.00 0.00 O ATOM 143 CB LEU A 8 2.843 3.998 0.736 1.00 0.00 C ATOM 144 CG LEU A 8 3.464 4.967 -0.273 1.00 0.00 C ATOM 145 CD1 LEU A 8 3.915 6.245 0.419 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.631 4.309 -0.994 1.00 0.00 C ATOM 0 H LEU A 8 0.576 4.931 1.036 1.00 0.00 H new ATOM 0 HA LEU A 8 1.675 3.115 -0.827 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.597 4.550 1.643 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.590 3.253 1.009 1.00 0.00 H new ATOM 0 HG LEU A 8 2.705 5.227 -1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.354 6.921 -0.315 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.057 6.727 0.889 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.658 6.004 1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.061 5.012 -1.708 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.390 4.019 -0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.279 3.424 -1.524 1.00 0.00 H new ATOM 158 N GLU A 9 0.910 1.935 2.149 1.00 0.00 N ATOM 159 CA GLU A 9 0.717 0.706 2.904 1.00 0.00 C ATOM 160 C GLU A 9 -0.322 -0.170 2.218 1.00 0.00 C ATOM 161 O GLU A 9 -0.262 -1.398 2.293 1.00 0.00 O ATOM 162 CB GLU A 9 0.282 1.019 4.337 1.00 0.00 C ATOM 163 CG GLU A 9 1.375 1.658 5.179 1.00 0.00 C ATOM 164 CD GLU A 9 2.332 0.637 5.763 1.00 0.00 C ATOM 165 OE1 GLU A 9 2.740 -0.285 5.025 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.673 0.759 6.958 1.00 0.00 O ATOM 0 H GLU A 9 0.593 2.779 2.625 1.00 0.00 H new ATOM 0 HA GLU A 9 1.664 0.168 2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.580 1.686 4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.044 0.097 4.819 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.934 2.366 4.566 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.919 2.228 5.988 1.00 0.00 H new ATOM 173 N LYS A 10 -1.267 0.470 1.537 1.00 0.00 N ATOM 174 CA LYS A 10 -2.310 -0.251 0.823 1.00 0.00 C ATOM 175 C LYS A 10 -1.719 -0.963 -0.385 1.00 0.00 C ATOM 176 O LYS A 10 -2.105 -2.087 -0.708 1.00 0.00 O ATOM 177 CB LYS A 10 -3.417 0.707 0.379 1.00 0.00 C ATOM 178 CG LYS A 10 -4.471 0.956 1.446 1.00 0.00 C ATOM 179 CD LYS A 10 -5.798 1.370 0.832 1.00 0.00 C ATOM 180 CE LYS A 10 -6.534 2.365 1.714 1.00 0.00 C ATOM 181 NZ LYS A 10 -6.002 3.747 1.557 1.00 0.00 N ATOM 0 H LYS A 10 -1.330 1.486 1.466 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.742 -0.992 1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.969 1.659 0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.901 0.303 -0.510 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.610 0.052 2.040 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.125 1.734 2.126 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.624 1.811 -0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.420 0.488 0.679 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.595 2.354 1.466 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.447 2.059 2.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.531 4.395 2.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.995 3.763 1.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.108 4.049 0.568 1.00 0.00 H new ATOM 195 N LEU A 11 -0.769 -0.305 -1.044 1.00 0.00 N ATOM 196 CA LEU A 11 -0.116 -0.884 -2.209 1.00 0.00 C ATOM 197 C LEU A 11 0.719 -2.089 -1.797 1.00 0.00 C ATOM 198 O LEU A 11 0.817 -3.070 -2.534 1.00 0.00 O ATOM 199 CB LEU A 11 0.763 0.160 -2.904 1.00 0.00 C ATOM 200 CG LEU A 11 0.450 0.386 -4.384 1.00 0.00 C ATOM 201 CD1 LEU A 11 1.353 1.465 -4.962 1.00 0.00 C ATOM 202 CD2 LEU A 11 0.600 -0.912 -5.163 1.00 0.00 C ATOM 0 H LEU A 11 -0.437 0.626 -0.791 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.883 -1.212 -2.911 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.660 1.109 -2.377 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.805 -0.145 -2.811 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.583 0.722 -4.471 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.116 1.612 -6.016 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.197 2.398 -4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.395 1.159 -4.864 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.374 -0.734 -6.214 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.623 -1.277 -5.069 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.089 -1.657 -4.765 1.00 0.00 H new ATOM 214 N PHE A 12 1.308 -2.015 -0.607 1.00 0.00 N ATOM 215 CA PHE A 12 2.118 -3.110 -0.095 1.00 0.00 C ATOM 216 C PHE A 12 1.234 -4.305 0.232 1.00 0.00 C ATOM 217 O PHE A 12 1.649 -5.456 0.092 1.00 0.00 O ATOM 218 CB PHE A 12 2.893 -2.668 1.148 1.00 0.00 C ATOM 219 CG PHE A 12 4.309 -3.169 1.182 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.322 -2.463 0.554 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.626 -4.345 1.842 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.626 -2.921 0.583 1.00 0.00 C ATOM 223 CE2 PHE A 12 5.927 -4.808 1.875 1.00 0.00 C ATOM 224 CZ PHE A 12 6.929 -4.095 1.245 1.00 0.00 C ATOM 0 H PHE A 12 1.239 -1.211 0.017 1.00 0.00 H new ATOM 0 HA PHE A 12 2.835 -3.401 -0.863 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.900 -1.579 1.193 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.370 -3.021 2.037 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.090 -1.544 0.036 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.847 -4.906 2.336 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.407 -2.362 0.089 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.161 -5.726 2.393 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.947 -4.455 1.270 1.00 0.00 H new ATOM 234 N SER A 13 0.005 -4.024 0.654 1.00 0.00 N ATOM 235 CA SER A 13 -0.944 -5.077 0.984 1.00 0.00 C ATOM 236 C SER A 13 -1.339 -5.837 -0.275 1.00 0.00 C ATOM 237 O SER A 13 -1.603 -7.039 -0.230 1.00 0.00 O ATOM 238 CB SER A 13 -2.186 -4.488 1.656 1.00 0.00 C ATOM 239 OG SER A 13 -2.591 -5.278 2.761 1.00 0.00 O ATOM 0 H SER A 13 -0.355 -3.077 0.775 1.00 0.00 H new ATOM 0 HA SER A 13 -0.469 -5.768 1.680 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.976 -3.472 1.989 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.999 -4.425 0.933 1.00 0.00 H new ATOM 0 HG SER A 13 -3.385 -4.880 3.174 1.00 0.00 H new ATOM 245 N LYS A 14 -1.366 -5.130 -1.402 1.00 0.00 N ATOM 246 CA LYS A 14 -1.716 -5.743 -2.675 1.00 0.00 C ATOM 247 C LYS A 14 -0.654 -6.755 -3.083 1.00 0.00 C ATOM 248 O LYS A 14 -0.960 -7.784 -3.686 1.00 0.00 O ATOM 249 CB LYS A 14 -1.871 -4.675 -3.759 1.00 0.00 C ATOM 250 CG LYS A 14 -2.824 -5.076 -4.875 1.00 0.00 C ATOM 251 CD LYS A 14 -3.956 -4.072 -5.032 1.00 0.00 C ATOM 252 CE LYS A 14 -5.232 -4.562 -4.366 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.018 -4.893 -2.930 1.00 0.00 N ATOM 0 H LYS A 14 -1.150 -4.135 -1.457 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.668 -6.261 -2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.228 -3.753 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.892 -4.459 -4.188 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.274 -5.155 -5.813 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.238 -6.062 -4.664 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.660 -3.118 -4.596 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.142 -3.895 -6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.003 -3.796 -4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.600 -5.444 -4.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.888 -4.696 -2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.776 -5.900 -2.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.241 -4.314 -2.552 1.00 0.00 H new ATOM 267 N ILE A 15 0.598 -6.461 -2.741 1.00 0.00 N ATOM 268 CA ILE A 15 1.701 -7.354 -3.064 1.00 0.00 C ATOM 269 C ILE A 15 1.575 -8.657 -2.285 1.00 0.00 C ATOM 270 O ILE A 15 1.959 -9.722 -2.769 1.00 0.00 O ATOM 271 CB ILE A 15 3.065 -6.707 -2.754 1.00 0.00 C ATOM 272 CG1 ILE A 15 3.154 -5.319 -3.392 1.00 0.00 C ATOM 273 CG2 ILE A 15 4.198 -7.596 -3.245 1.00 0.00 C ATOM 274 CD1 ILE A 15 4.468 -4.616 -3.131 1.00 0.00 C ATOM 0 H ILE A 15 0.871 -5.614 -2.242 1.00 0.00 H new ATOM 0 HA ILE A 15 1.650 -7.558 -4.134 1.00 0.00 H new ATOM 0 HB ILE A 15 3.159 -6.596 -1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.009 -5.413 -4.468 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.340 -4.701 -3.014 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.154 -7.125 -3.018 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.143 -8.564 -2.747 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.109 -7.737 -4.322 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.460 -3.638 -3.613 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.606 -4.490 -2.057 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.286 -5.213 -3.534 1.00 0.00 H new ATOM 286 N TRP A 16 1.023 -8.565 -1.079 1.00 0.00 N ATOM 287 CA TRP A 16 0.834 -9.739 -0.238 1.00 0.00 C ATOM 288 C TRP A 16 -0.221 -10.658 -0.842 1.00 0.00 C ATOM 289 O TRP A 16 -0.158 -11.878 -0.690 1.00 0.00 O ATOM 290 CB TRP A 16 0.420 -9.322 1.174 1.00 0.00 C ATOM 291 CG TRP A 16 0.864 -10.286 2.232 1.00 0.00 C ATOM 292 CD1 TRP A 16 0.098 -10.819 3.229 1.00 0.00 C ATOM 293 CD2 TRP A 16 2.178 -10.831 2.399 1.00 0.00 C ATOM 294 NE1 TRP A 16 0.856 -11.662 4.005 1.00 0.00 N ATOM 295 CE2 TRP A 16 2.135 -11.686 3.516 1.00 0.00 C ATOM 296 CE3 TRP A 16 3.386 -10.679 1.712 1.00 0.00 C ATOM 297 CZ2 TRP A 16 3.254 -12.386 3.960 1.00 0.00 C ATOM 298 CZ3 TRP A 16 4.495 -11.374 2.154 1.00 0.00 C ATOM 299 CH2 TRP A 16 4.423 -12.219 3.269 1.00 0.00 C ATOM 0 H TRP A 16 0.700 -7.691 -0.664 1.00 0.00 H new ATOM 0 HA TRP A 16 1.779 -10.279 -0.181 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.836 -8.338 1.391 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -0.665 -9.225 1.213 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.950 -10.609 3.385 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.521 -12.185 4.814 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.451 -10.030 0.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 3.201 -13.038 4.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.434 -11.264 1.631 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.308 -12.749 3.589 1.00 0.00 H new ATOM 310 N ASN A 17 -1.188 -10.062 -1.534 1.00 0.00 N ATOM 311 CA ASN A 17 -2.254 -10.827 -2.168 1.00 0.00 C ATOM 312 C ASN A 17 -1.716 -11.609 -3.361 1.00 0.00 C ATOM 313 O ASN A 17 -2.209 -12.690 -3.681 1.00 0.00 O ATOM 314 CB ASN A 17 -3.381 -9.896 -2.619 1.00 0.00 C ATOM 315 CG ASN A 17 -4.735 -10.577 -2.599 1.00 0.00 C ATOM 316 OD1 ASN A 17 -5.074 -11.338 -3.506 1.00 0.00 O ATOM 317 ND2 ASN A 17 -5.519 -10.305 -1.562 1.00 0.00 N ATOM 0 H ASN A 17 -1.254 -9.053 -1.669 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.649 -11.533 -1.438 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.408 -9.021 -1.970 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.172 -9.538 -3.627 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.442 -10.733 -1.495 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.198 -9.668 -0.833 1.00 0.00 H new ATOM 324 N TRP A 18 -0.697 -11.056 -4.015 1.00 0.00 N ATOM 325 CA TRP A 18 -0.091 -11.704 -5.170 1.00 0.00 C ATOM 326 C TRP A 18 0.828 -12.842 -4.733 1.00 0.00 C ATOM 327 O TRP A 18 0.988 -13.832 -5.447 1.00 0.00 O ATOM 328 CB TRP A 18 0.693 -10.685 -6.001 1.00 0.00 C ATOM 329 CG TRP A 18 0.115 -10.460 -7.364 1.00 0.00 C ATOM 330 CD1 TRP A 18 -0.049 -9.262 -7.998 1.00 0.00 C ATOM 331 CD2 TRP A 18 -0.377 -11.461 -8.263 1.00 0.00 C ATOM 332 NE1 TRP A 18 -0.613 -9.457 -9.236 1.00 0.00 N ATOM 333 CE2 TRP A 18 -0.823 -10.798 -9.422 1.00 0.00 C ATOM 334 CE3 TRP A 18 -0.482 -12.854 -8.201 1.00 0.00 C ATOM 335 CZ2 TRP A 18 -1.366 -11.481 -10.508 1.00 0.00 C ATOM 336 CZ3 TRP A 18 -1.021 -13.530 -9.279 1.00 0.00 C ATOM 337 CH2 TRP A 18 -1.456 -12.843 -10.419 1.00 0.00 C ATOM 0 H TRP A 18 -0.276 -10.162 -3.763 1.00 0.00 H new ATOM 0 HA TRP A 18 -0.889 -12.122 -5.784 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.723 -9.736 -5.466 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.723 -11.026 -6.103 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.224 -8.302 -7.587 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -0.839 -8.723 -9.907 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.148 -13.392 -7.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -1.704 -10.954 -11.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.108 -14.606 -9.242 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.871 -13.400 -11.246 1.00 0.00 H new ATOM 348 N LYS A 19 1.427 -12.694 -3.556 1.00 0.00 N ATOM 349 CA LYS A 19 2.328 -13.709 -3.024 1.00 0.00 C ATOM 350 C LYS A 19 1.555 -14.950 -2.590 1.00 0.00 C ATOM 351 O LYS A 19 1.215 -15.105 -1.417 1.00 0.00 O ATOM 352 CB LYS A 19 3.121 -13.149 -1.842 1.00 0.00 C ATOM 353 CG LYS A 19 4.342 -13.978 -1.480 1.00 0.00 C ATOM 354 CD LYS A 19 5.450 -13.114 -0.901 1.00 0.00 C ATOM 355 CE LYS A 19 6.527 -13.959 -0.239 1.00 0.00 C ATOM 356 NZ LYS A 19 7.835 -13.249 -0.187 1.00 0.00 N ATOM 0 H LYS A 19 1.305 -11.881 -2.953 1.00 0.00 H new ATOM 0 HA LYS A 19 3.021 -13.993 -3.816 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.439 -12.133 -2.077 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.466 -13.085 -0.973 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.062 -14.744 -0.757 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.708 -14.495 -2.367 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.894 -12.511 -1.693 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.030 -12.422 -0.172 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.214 -14.219 0.772 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.643 -14.894 -0.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.543 -13.858 0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.146 -13.023 -1.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.731 -12.369 0.357 1.00 0.00 H new HETATM 370 N NH2 A 20 1.276 -15.833 -3.542 1.00 0.00 N TER 373 NH2 A 20