USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 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+ -173:sc= 0 (180deg=-0.0534) 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+ 146:sc= -0.408 (180deg=-1.59!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc=-0.00513 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.01) 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 10.675 -10.978 -1.276 1.00 0.00 N ATOM 2 CA ALA A 1 11.704 -11.189 -2.327 1.00 0.00 C ATOM 3 C ALA A 1 11.539 -10.185 -3.462 1.00 0.00 C ATOM 4 O ALA A 1 12.519 -9.636 -3.967 1.00 0.00 O ATOM 5 CB ALA A 1 11.626 -12.610 -2.863 1.00 0.00 C ATOM 0 H1 ALA A 1 10.879 -11.592 -0.462 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.689 -9.984 -0.971 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.736 -11.210 -1.658 1.00 0.00 H new ATOM 0 HA ALA A 1 12.685 -11.035 -1.878 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.385 -12.751 -3.632 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.798 -13.315 -2.050 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.639 -12.784 -3.291 1.00 0.00 H new ATOM 13 N LYS A 2 10.293 -9.947 -3.858 1.00 0.00 N ATOM 14 CA LYS A 2 9.998 -9.007 -4.933 1.00 0.00 C ATOM 15 C LYS A 2 9.722 -7.607 -4.383 1.00 0.00 C ATOM 16 O LYS A 2 9.311 -6.715 -5.124 1.00 0.00 O ATOM 17 CB LYS A 2 8.796 -9.495 -5.744 1.00 0.00 C ATOM 18 CG LYS A 2 8.506 -8.649 -6.974 1.00 0.00 C ATOM 19 CD LYS A 2 7.120 -8.026 -6.912 1.00 0.00 C ATOM 20 CE LYS A 2 6.474 -7.958 -8.287 1.00 0.00 C ATOM 21 NZ LYS A 2 6.281 -6.553 -8.741 1.00 0.00 N ATOM 0 H LYS A 2 9.471 -10.392 -3.450 1.00 0.00 H new ATOM 0 HA LYS A 2 10.872 -8.952 -5.582 1.00 0.00 H new ATOM 0 HB2 LYS A 2 8.972 -10.525 -6.055 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.915 -9.502 -5.103 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.255 -7.862 -7.060 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.588 -9.267 -7.868 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.488 -8.609 -6.241 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.190 -7.022 -6.492 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.096 -8.490 -9.007 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.510 -8.467 -8.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.838 -6.550 -9.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.667 -6.052 -8.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.203 -6.074 -8.791 1.00 0.00 H new ATOM 35 N LYS A 3 9.950 -7.422 -3.081 1.00 0.00 N ATOM 36 CA LYS A 3 9.727 -6.133 -2.423 1.00 0.00 C ATOM 37 C LYS A 3 8.446 -5.472 -2.895 1.00 0.00 C ATOM 38 O LYS A 3 8.361 -4.248 -2.987 1.00 0.00 O ATOM 39 CB LYS A 3 10.922 -5.198 -2.637 1.00 0.00 C ATOM 40 CG LYS A 3 11.066 -4.694 -4.064 1.00 0.00 C ATOM 41 CD LYS A 3 12.095 -5.502 -4.837 1.00 0.00 C ATOM 42 CE LYS A 3 13.462 -4.837 -4.807 1.00 0.00 C ATOM 43 NZ LYS A 3 14.552 -5.819 -4.553 1.00 0.00 N ATOM 0 H LYS A 3 10.291 -8.154 -2.458 1.00 0.00 H new ATOM 0 HA LYS A 3 9.623 -6.329 -1.356 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.825 -4.342 -1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.835 -5.722 -2.354 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.102 -4.750 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.359 -3.644 -4.053 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.167 -6.503 -4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.768 -5.617 -5.870 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.641 -4.333 -5.757 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.476 -4.071 -4.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.468 -5.326 -4.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.395 -6.282 -3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.556 -6.536 -5.306 1.00 0.00 H new ATOM 57 N VAL A 4 7.429 -6.289 -3.127 1.00 0.00 N ATOM 58 CA VAL A 4 6.127 -5.769 -3.512 1.00 0.00 C ATOM 59 C VAL A 4 5.567 -4.990 -2.328 1.00 0.00 C ATOM 60 O VAL A 4 4.603 -4.234 -2.446 1.00 0.00 O ATOM 61 CB VAL A 4 5.148 -6.892 -3.909 1.00 0.00 C ATOM 62 CG1 VAL A 4 4.968 -7.878 -2.765 1.00 0.00 C ATOM 63 CG2 VAL A 4 3.810 -6.308 -4.336 1.00 0.00 C ATOM 0 H VAL A 4 7.479 -7.305 -3.056 1.00 0.00 H new ATOM 0 HA VAL A 4 6.246 -5.128 -4.386 1.00 0.00 H new ATOM 0 HB VAL A 4 5.570 -7.432 -4.757 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.273 -8.662 -3.066 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.931 -8.323 -2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.571 -7.356 -1.894 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.132 -7.116 -4.613 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.381 -5.740 -3.510 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.957 -5.649 -5.192 1.00 0.00 H new ATOM 73 N PHE A 5 6.224 -5.189 -1.184 1.00 0.00 N ATOM 74 CA PHE A 5 5.886 -4.539 0.068 1.00 0.00 C ATOM 75 C PHE A 5 5.591 -3.061 -0.127 1.00 0.00 C ATOM 76 O PHE A 5 4.810 -2.462 0.612 1.00 0.00 O ATOM 77 CB PHE A 5 7.057 -4.730 1.036 1.00 0.00 C ATOM 78 CG PHE A 5 6.776 -4.259 2.434 1.00 0.00 C ATOM 79 CD1 PHE A 5 6.898 -2.919 2.764 1.00 0.00 C ATOM 80 CD2 PHE A 5 6.394 -5.156 3.419 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.643 -2.482 4.050 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.138 -4.725 4.706 1.00 0.00 C ATOM 83 CZ PHE A 5 6.262 -3.386 5.023 1.00 0.00 C ATOM 0 H PHE A 5 7.021 -5.821 -1.108 1.00 0.00 H new ATOM 0 HA PHE A 5 4.980 -4.990 0.473 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.322 -5.787 1.066 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.925 -4.195 0.651 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.196 -2.208 2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.295 -6.204 3.177 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.741 -1.435 4.294 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.841 -5.434 5.464 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.062 -3.047 6.029 1.00 0.00 H new ATOM 93 N LYS A 6 6.217 -2.492 -1.134 1.00 0.00 N ATOM 94 CA LYS A 6 6.031 -1.085 -1.457 1.00 0.00 C ATOM 95 C LYS A 6 4.608 -0.840 -1.937 1.00 0.00 C ATOM 96 O LYS A 6 3.959 0.121 -1.525 1.00 0.00 O ATOM 97 CB LYS A 6 7.032 -0.644 -2.527 1.00 0.00 C ATOM 98 CG LYS A 6 7.360 0.839 -2.480 1.00 0.00 C ATOM 99 CD LYS A 6 6.672 1.599 -3.603 1.00 0.00 C ATOM 100 CE LYS A 6 7.529 2.750 -4.104 1.00 0.00 C ATOM 101 NZ LYS A 6 8.913 2.310 -4.434 1.00 0.00 N ATOM 0 H LYS A 6 6.865 -2.982 -1.750 1.00 0.00 H new ATOM 0 HA LYS A 6 6.205 -0.497 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.953 -1.215 -2.408 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.630 -0.888 -3.511 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.052 1.250 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.439 0.976 -2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.458 0.918 -4.427 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.715 1.983 -3.250 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.067 3.188 -4.989 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.568 3.531 -3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.269 2.860 -5.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.531 2.463 -3.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.907 1.299 -4.680 1.00 0.00 H new ATOM 115 N ARG A 7 4.120 -1.728 -2.798 1.00 0.00 N ATOM 116 CA ARG A 7 2.765 -1.613 -3.315 1.00 0.00 C ATOM 117 C ARG A 7 1.762 -1.722 -2.175 1.00 0.00 C ATOM 118 O ARG A 7 0.712 -1.079 -2.192 1.00 0.00 O ATOM 119 CB ARG A 7 2.491 -2.699 -4.355 1.00 0.00 C ATOM 120 CG ARG A 7 2.964 -2.338 -5.753 1.00 0.00 C ATOM 121 CD ARG A 7 2.897 -3.533 -6.691 1.00 0.00 C ATOM 122 NE ARG A 7 2.059 -3.266 -7.857 1.00 0.00 N ATOM 123 CZ ARG A 7 2.459 -2.559 -8.911 1.00 0.00 C ATOM 124 NH1 ARG A 7 3.684 -2.048 -8.950 1.00 0.00 N ATOM 125 NH2 ARG A 7 1.633 -2.362 -9.930 1.00 0.00 N ATOM 0 H ARG A 7 4.642 -2.531 -3.150 1.00 0.00 H new ATOM 0 HA ARG A 7 2.660 -0.640 -3.794 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.980 -3.621 -4.042 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.420 -2.900 -4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.350 -1.529 -6.148 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.988 -1.967 -5.707 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.903 -3.793 -7.019 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.505 -4.395 -6.152 1.00 0.00 H new ATOM 0 HE ARG A 7 1.112 -3.644 -7.864 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.324 -2.197 -8.170 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.985 -1.507 -9.760 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.691 -2.752 -9.906 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.940 -1.820 -10.738 1.00 0.00 H new ATOM 139 N LEU A 8 2.100 -2.536 -1.178 1.00 0.00 N ATOM 140 CA LEU A 8 1.235 -2.722 -0.023 1.00 0.00 C ATOM 141 C LEU A 8 1.108 -1.420 0.755 1.00 0.00 C ATOM 142 O LEU A 8 0.039 -1.097 1.274 1.00 0.00 O ATOM 143 CB LEU A 8 1.782 -3.828 0.883 1.00 0.00 C ATOM 144 CG LEU A 8 0.721 -4.722 1.526 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.151 -5.693 0.504 1.00 0.00 C ATOM 146 CD2 LEU A 8 1.308 -5.475 2.711 1.00 0.00 C ATOM 0 H LEU A 8 2.966 -3.075 -1.149 1.00 0.00 H new ATOM 0 HA LEU A 8 0.247 -3.019 -0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.457 -4.454 0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.376 -3.369 1.673 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.090 -4.090 1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.602 -6.321 0.980 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.305 -5.135 -0.313 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.952 -6.320 0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.540 -6.107 3.157 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.137 -6.096 2.373 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.668 -4.762 3.453 1.00 0.00 H new ATOM 158 N GLU A 9 2.202 -0.667 0.821 1.00 0.00 N ATOM 159 CA GLU A 9 2.199 0.608 1.524 1.00 0.00 C ATOM 160 C GLU A 9 1.345 1.619 0.773 1.00 0.00 C ATOM 161 O GLU A 9 0.719 2.490 1.377 1.00 0.00 O ATOM 162 CB GLU A 9 3.626 1.137 1.683 1.00 0.00 C ATOM 163 CG GLU A 9 4.442 0.380 2.718 1.00 0.00 C ATOM 164 CD GLU A 9 5.622 1.183 3.230 1.00 0.00 C ATOM 165 OE1 GLU A 9 6.133 2.035 2.473 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.035 0.959 4.387 1.00 0.00 O ATOM 0 H GLU A 9 3.096 -0.917 0.398 1.00 0.00 H new ATOM 0 HA GLU A 9 1.774 0.455 2.516 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.134 1.082 0.720 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.586 2.190 1.963 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.799 0.111 3.556 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.803 -0.551 2.281 1.00 0.00 H new ATOM 173 N LYS A 10 1.310 1.487 -0.550 1.00 0.00 N ATOM 174 CA LYS A 10 0.518 2.380 -1.381 1.00 0.00 C ATOM 175 C LYS A 10 -0.965 2.107 -1.170 1.00 0.00 C ATOM 176 O LYS A 10 -1.784 3.026 -1.180 1.00 0.00 O ATOM 177 CB LYS A 10 0.881 2.203 -2.857 1.00 0.00 C ATOM 178 CG LYS A 10 0.368 3.321 -3.749 1.00 0.00 C ATOM 179 CD LYS A 10 1.115 3.365 -5.072 1.00 0.00 C ATOM 180 CE LYS A 10 0.337 4.137 -6.126 1.00 0.00 C ATOM 181 NZ LYS A 10 0.684 5.586 -6.124 1.00 0.00 N ATOM 0 H LYS A 10 1.821 0.771 -1.066 1.00 0.00 H new ATOM 0 HA LYS A 10 0.735 3.408 -1.093 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.965 2.143 -2.951 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.478 1.254 -3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.697 3.180 -3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.478 4.277 -3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.090 3.830 -4.925 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.296 2.349 -5.423 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.543 3.716 -7.110 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.732 4.020 -5.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.132 6.076 -6.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.464 5.994 -5.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.699 5.700 -6.321 1.00 0.00 H new ATOM 195 N LEU A 11 -1.300 0.837 -0.966 1.00 0.00 N ATOM 196 CA LEU A 11 -2.683 0.445 -0.737 1.00 0.00 C ATOM 197 C LEU A 11 -3.176 1.005 0.590 1.00 0.00 C ATOM 198 O LEU A 11 -4.341 1.382 0.721 1.00 0.00 O ATOM 199 CB LEU A 11 -2.818 -1.079 -0.752 1.00 0.00 C ATOM 200 CG LEU A 11 -3.211 -1.680 -2.103 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.622 -1.261 -2.484 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.221 -1.262 -3.181 1.00 0.00 C ATOM 0 H LEU A 11 -0.634 0.065 -0.955 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.296 0.854 -1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.870 -1.516 -0.439 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.563 -1.370 -0.011 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.187 -2.766 -2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.884 -1.698 -3.448 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.322 -1.610 -1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.673 -0.174 -2.553 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.516 -1.699 -4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.213 -0.175 -3.266 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.224 -1.612 -2.915 1.00 0.00 H new ATOM 214 N PHE A 12 -2.279 1.069 1.570 1.00 0.00 N ATOM 215 CA PHE A 12 -2.627 1.599 2.880 1.00 0.00 C ATOM 216 C PHE A 12 -2.900 3.093 2.786 1.00 0.00 C ATOM 217 O PHE A 12 -3.762 3.623 3.488 1.00 0.00 O ATOM 218 CB PHE A 12 -1.505 1.331 3.884 1.00 0.00 C ATOM 219 CG PHE A 12 -1.898 1.598 5.309 1.00 0.00 C ATOM 220 CD1 PHE A 12 -2.818 0.786 5.951 1.00 0.00 C ATOM 221 CD2 PHE A 12 -1.347 2.662 6.005 1.00 0.00 C ATOM 222 CE1 PHE A 12 -3.182 1.029 7.262 1.00 0.00 C ATOM 223 CE2 PHE A 12 -1.707 2.911 7.316 1.00 0.00 C ATOM 224 CZ PHE A 12 -2.625 2.093 7.945 1.00 0.00 C ATOM 0 H PHE A 12 -1.311 0.761 1.480 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.529 1.096 3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.187 0.293 3.792 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.646 1.952 3.630 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.256 -0.047 5.421 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.628 3.304 5.518 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.901 0.388 7.752 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.271 3.744 7.848 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.907 2.285 8.970 1.00 0.00 H new ATOM 234 N SER A 13 -2.170 3.766 1.903 1.00 0.00 N ATOM 235 CA SER A 13 -2.348 5.197 1.707 1.00 0.00 C ATOM 236 C SER A 13 -3.705 5.474 1.075 1.00 0.00 C ATOM 237 O SER A 13 -4.312 6.518 1.311 1.00 0.00 O ATOM 238 CB SER A 13 -1.231 5.761 0.827 1.00 0.00 C ATOM 239 OG SER A 13 0.017 5.171 1.145 1.00 0.00 O ATOM 0 H SER A 13 -1.452 3.344 1.314 1.00 0.00 H new ATOM 0 HA SER A 13 -2.304 5.688 2.679 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.465 5.581 -0.222 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.170 6.841 0.959 1.00 0.00 H new ATOM 0 HG SER A 13 0.713 5.547 0.567 1.00 0.00 H new ATOM 245 N LYS A 14 -4.183 4.522 0.278 1.00 0.00 N ATOM 246 CA LYS A 14 -5.475 4.656 -0.377 1.00 0.00 C ATOM 247 C LYS A 14 -6.596 4.608 0.654 1.00 0.00 C ATOM 248 O LYS A 14 -7.633 5.251 0.489 1.00 0.00 O ATOM 249 CB LYS A 14 -5.667 3.548 -1.414 1.00 0.00 C ATOM 250 CG LYS A 14 -6.532 3.962 -2.594 1.00 0.00 C ATOM 251 CD LYS A 14 -6.459 2.946 -3.723 1.00 0.00 C ATOM 252 CE LYS A 14 -6.315 3.625 -5.075 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.903 3.625 -5.548 1.00 0.00 N ATOM 0 H LYS A 14 -3.693 3.651 0.072 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.506 5.619 -0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.691 3.234 -1.783 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.118 2.682 -0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.566 4.071 -2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.209 4.937 -2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.614 2.278 -3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.358 2.330 -3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.943 3.116 -5.806 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.675 4.652 -5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.847 4.097 -6.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.308 4.133 -4.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.567 2.645 -5.638 1.00 0.00 H new ATOM 267 N ILE A 15 -6.376 3.847 1.723 1.00 0.00 N ATOM 268 CA ILE A 15 -7.366 3.726 2.785 1.00 0.00 C ATOM 269 C ILE A 15 -7.514 5.044 3.532 1.00 0.00 C ATOM 270 O ILE A 15 -8.607 5.400 3.974 1.00 0.00 O ATOM 271 CB ILE A 15 -6.991 2.615 3.786 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.679 1.314 3.044 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.115 2.403 4.789 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.295 0.173 3.960 1.00 0.00 C ATOM 0 H ILE A 15 -5.524 3.307 1.875 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.313 3.464 2.313 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.099 2.924 4.331 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.550 1.021 2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.867 1.493 2.340 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.835 1.616 5.489 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.293 3.328 5.337 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.024 2.113 4.261 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.088 -0.717 3.366 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.405 0.446 4.527 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.115 -0.033 4.648 1.00 0.00 H new ATOM 286 N GLN A 16 -6.409 5.772 3.661 1.00 0.00 N ATOM 287 CA GLN A 16 -6.422 7.058 4.345 1.00 0.00 C ATOM 288 C GLN A 16 -7.173 8.092 3.516 1.00 0.00 C ATOM 289 O GLN A 16 -7.813 8.993 4.058 1.00 0.00 O ATOM 290 CB GLN A 16 -4.994 7.535 4.613 1.00 0.00 C ATOM 291 CG GLN A 16 -4.832 8.246 5.947 1.00 0.00 C ATOM 292 CD GLN A 16 -3.639 7.743 6.735 1.00 0.00 C ATOM 293 OE1 GLN A 16 -3.579 6.573 7.114 1.00 0.00 O ATOM 294 NE2 GLN A 16 -2.680 8.627 6.987 1.00 0.00 N ATOM 0 H GLN A 16 -5.496 5.493 3.301 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.934 6.935 5.299 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.322 6.678 4.583 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.688 8.208 3.812 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.722 9.316 5.773 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.737 8.110 6.539 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.771 9.587 6.654 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.853 8.346 7.514 1.00 0.00 H new ATOM 303 N ASN A 17 -7.095 7.950 2.197 1.00 0.00 N ATOM 304 CA ASN A 17 -7.775 8.865 1.290 1.00 0.00 C ATOM 305 C ASN A 17 -9.276 8.595 1.281 1.00 0.00 C ATOM 306 O ASN A 17 -10.079 9.500 1.058 1.00 0.00 O ATOM 307 CB ASN A 17 -7.210 8.728 -0.125 1.00 0.00 C ATOM 308 CG ASN A 17 -6.121 9.743 -0.415 1.00 0.00 C ATOM 309 OD1 ASN A 17 -6.207 10.505 -1.377 1.00 0.00 O ATOM 310 ND2 ASN A 17 -5.087 9.756 0.419 1.00 0.00 N ATOM 0 H ASN A 17 -6.568 7.210 1.733 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.606 9.883 1.641 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.810 7.723 -0.258 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.017 8.848 -0.848 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.323 10.416 0.274 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.057 9.106 1.204 1.00 0.00 H new ATOM 317 N TRP A 18 -9.646 7.341 1.529 1.00 0.00 N ATOM 318 CA TRP A 18 -11.050 6.949 1.553 1.00 0.00 C ATOM 319 C TRP A 18 -11.674 7.246 2.914 1.00 0.00 C ATOM 320 O TRP A 18 -12.874 7.502 3.013 1.00 0.00 O ATOM 321 CB TRP A 18 -11.191 5.461 1.227 1.00 0.00 C ATOM 322 CG TRP A 18 -11.431 5.192 -0.227 1.00 0.00 C ATOM 323 CD1 TRP A 18 -10.770 4.295 -1.015 1.00 0.00 C ATOM 324 CD2 TRP A 18 -12.402 5.826 -1.068 1.00 0.00 C ATOM 325 NE1 TRP A 18 -11.269 4.332 -2.295 1.00 0.00 N ATOM 326 CE2 TRP A 18 -12.272 5.265 -2.352 1.00 0.00 C ATOM 327 CE3 TRP A 18 -13.368 6.815 -0.859 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -13.072 5.659 -3.422 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -14.162 7.205 -1.922 1.00 0.00 C ATOM 330 CH2 TRP A 18 -14.010 6.628 -3.189 1.00 0.00 C ATOM 0 H TRP A 18 -8.993 6.580 1.716 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.578 7.530 0.797 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.286 4.940 1.541 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -12.015 5.046 1.807 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.971 3.650 -0.681 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -10.946 3.759 -3.075 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -13.492 7.266 0.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -12.956 5.216 -4.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -14.912 7.968 -1.773 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -14.646 6.954 -3.999 1.00 0.00 H new ATOM 341 N LYS A 19 -10.852 7.211 3.959 1.00 0.00 N ATOM 342 CA LYS A 19 -11.328 7.477 5.312 1.00 0.00 C ATOM 343 C LYS A 19 -11.496 8.975 5.545 1.00 0.00 C ATOM 344 O LYS A 19 -10.536 9.740 5.454 1.00 0.00 O ATOM 345 CB LYS A 19 -10.356 6.894 6.340 1.00 0.00 C ATOM 346 CG LYS A 19 -11.045 6.291 7.553 1.00 0.00 C ATOM 347 CD LYS A 19 -11.882 5.081 7.173 1.00 0.00 C ATOM 348 CE LYS A 19 -11.144 3.782 7.453 1.00 0.00 C ATOM 349 NZ LYS A 19 -12.064 2.611 7.466 1.00 0.00 N ATOM 0 H LYS A 19 -9.856 7.002 3.895 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.300 6.999 5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.748 6.128 5.859 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.676 7.679 6.671 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.297 6.000 8.291 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.681 7.042 8.022 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.819 5.096 7.730 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.140 5.133 6.115 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.375 3.631 6.695 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.635 3.854 8.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.521 1.745 7.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.783 2.742 8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.531 2.526 6.541 1.00 0.00 H new HETATM 363 N NH2 A 20 -12.721 9.390 5.845 1.00 0.00 N TER 366 NH2 A 20