USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 185 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 Set 1.1: A 16 GLN : amide:sc= -0.555 K(o=-1.1,f=0) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.505 K(o=-1.1,f=0.058) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 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 82:sc= 0.0585 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.482 4.563 15.989 1.00 0.00 N ATOM 2 CA ALA A 1 -0.285 4.027 14.617 1.00 0.00 C ATOM 3 C ALA A 1 -0.722 5.042 13.566 1.00 0.00 C ATOM 4 O ALA A 1 -1.759 4.878 12.923 1.00 0.00 O ATOM 5 CB ALA A 1 -1.052 2.724 14.446 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.177 3.854 16.686 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.081 5.429 16.108 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.488 4.782 16.135 1.00 0.00 H new ATOM 0 HA ALA A 1 0.778 3.831 14.477 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.899 2.342 13.437 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.692 1.992 15.169 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.115 2.903 14.609 1.00 0.00 H new ATOM 13 N LYS A 2 0.077 6.091 13.396 1.00 0.00 N ATOM 14 CA LYS A 2 -0.228 7.133 12.422 1.00 0.00 C ATOM 15 C LYS A 2 0.582 6.940 11.143 1.00 0.00 C ATOM 16 O LYS A 2 0.865 7.899 10.426 1.00 0.00 O ATOM 17 CB LYS A 2 0.057 8.514 13.016 1.00 0.00 C ATOM 18 CG LYS A 2 1.502 8.705 13.450 1.00 0.00 C ATOM 19 CD LYS A 2 2.247 9.648 12.519 1.00 0.00 C ATOM 20 CE LYS A 2 3.710 9.260 12.387 1.00 0.00 C ATOM 21 NZ LYS A 2 4.251 9.580 11.036 1.00 0.00 N ATOM 0 H LYS A 2 0.939 6.242 13.919 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.287 7.062 12.173 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.196 9.276 12.279 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.595 8.672 13.875 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.528 9.100 14.466 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.007 7.739 13.470 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.777 9.637 11.536 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.173 10.668 12.897 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.294 9.783 13.145 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.821 8.193 12.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.251 9.300 10.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.711 9.062 10.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.169 10.602 10.862 1.00 0.00 H new ATOM 35 N LYS A 3 0.950 5.694 10.862 1.00 0.00 N ATOM 36 CA LYS A 3 1.727 5.377 9.668 1.00 0.00 C ATOM 37 C LYS A 3 1.333 4.027 9.092 1.00 0.00 C ATOM 38 O LYS A 3 2.041 3.480 8.247 1.00 0.00 O ATOM 39 CB LYS A 3 3.224 5.400 9.981 1.00 0.00 C ATOM 40 CG LYS A 3 4.072 5.972 8.858 1.00 0.00 C ATOM 41 CD LYS A 3 5.506 6.206 9.307 1.00 0.00 C ATOM 42 CE LYS A 3 6.299 6.971 8.260 1.00 0.00 C ATOM 43 NZ LYS A 3 7.767 6.838 8.469 1.00 0.00 N ATOM 0 H LYS A 3 0.723 4.888 11.444 1.00 0.00 H new ATOM 0 HA LYS A 3 1.510 6.139 8.920 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.389 5.987 10.884 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.557 4.385 10.196 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.062 5.289 8.009 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.639 6.912 8.516 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.509 6.761 10.245 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.988 5.248 9.502 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.039 6.603 7.267 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.022 8.025 8.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.272 7.374 7.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.020 7.212 9.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.036 5.835 8.412 1.00 0.00 H new ATOM 57 N VAL A 4 0.173 3.509 9.501 1.00 0.00 N ATOM 58 CA VAL A 4 -0.310 2.249 8.951 1.00 0.00 C ATOM 59 C VAL A 4 -0.400 2.387 7.438 1.00 0.00 C ATOM 60 O VAL A 4 -0.413 1.404 6.697 1.00 0.00 O ATOM 61 CB VAL A 4 -1.689 1.861 9.518 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.059 0.445 9.103 1.00 0.00 C ATOM 63 CG2 VAL A 4 -1.702 2.001 11.032 1.00 0.00 C ATOM 0 H VAL A 4 -0.437 3.936 10.198 1.00 0.00 H new ATOM 0 HA VAL A 4 0.388 1.460 9.230 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.435 2.541 9.107 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.036 0.189 9.513 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.094 0.382 8.015 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.312 -0.252 9.483 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.684 1.723 11.415 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.945 1.347 11.464 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.486 3.034 11.304 1.00 0.00 H new ATOM 73 N SER A 5 -0.428 3.646 7.005 1.00 0.00 N ATOM 74 CA SER A 5 -0.476 4.012 5.602 1.00 0.00 C ATOM 75 C SER A 5 0.459 3.144 4.777 1.00 0.00 C ATOM 76 O SER A 5 0.193 2.847 3.614 1.00 0.00 O ATOM 77 CB SER A 5 -0.074 5.480 5.469 1.00 0.00 C ATOM 78 OG SER A 5 -0.446 6.007 4.208 1.00 0.00 O ATOM 0 H SER A 5 -0.418 4.449 7.634 1.00 0.00 H new ATOM 0 HA SER A 5 -1.488 3.860 5.228 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.546 6.061 6.261 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.004 5.577 5.602 1.00 0.00 H new ATOM 0 HG SER A 5 -0.177 6.948 4.154 1.00 0.00 H new ATOM 84 N LYS A 6 1.551 2.741 5.400 1.00 0.00 N ATOM 85 CA LYS A 6 2.540 1.897 4.745 1.00 0.00 C ATOM 86 C LYS A 6 1.906 0.583 4.320 1.00 0.00 C ATOM 87 O LYS A 6 2.067 0.144 3.181 1.00 0.00 O ATOM 88 CB LYS A 6 3.725 1.635 5.676 1.00 0.00 C ATOM 89 CG LYS A 6 4.970 1.145 4.954 1.00 0.00 C ATOM 90 CD LYS A 6 5.512 2.198 3.998 1.00 0.00 C ATOM 91 CE LYS A 6 5.760 1.621 2.614 1.00 0.00 C ATOM 92 NZ LYS A 6 6.920 2.268 1.941 1.00 0.00 N ATOM 0 H LYS A 6 1.778 2.985 6.364 1.00 0.00 H new ATOM 0 HA LYS A 6 2.906 2.416 3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.964 2.553 6.213 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.433 0.896 6.422 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.737 0.886 5.684 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.737 0.235 4.401 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.805 3.025 3.927 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.441 2.607 4.395 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.939 0.549 2.695 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.867 1.750 2.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.055 1.846 1.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.739 3.287 1.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.777 2.123 2.512 1.00 0.00 H new ATOM 106 N ARG A 7 1.165 -0.034 5.235 1.00 0.00 N ATOM 107 CA ARG A 7 0.489 -1.286 4.934 1.00 0.00 C ATOM 108 C ARG A 7 -0.507 -1.068 3.806 1.00 0.00 C ATOM 109 O ARG A 7 -0.607 -1.876 2.883 1.00 0.00 O ATOM 110 CB ARG A 7 -0.228 -1.825 6.170 1.00 0.00 C ATOM 111 CG ARG A 7 0.678 -2.607 7.107 1.00 0.00 C ATOM 112 CD ARG A 7 1.060 -3.955 6.517 1.00 0.00 C ATOM 113 NE ARG A 7 0.018 -4.958 6.723 1.00 0.00 N ATOM 114 CZ ARG A 7 0.225 -6.270 6.640 1.00 0.00 C ATOM 115 NH1 ARG A 7 1.431 -6.742 6.352 1.00 0.00 N ATOM 116 NH2 ARG A 7 -0.778 -7.113 6.844 1.00 0.00 N ATOM 0 H ARG A 7 1.019 0.311 6.184 1.00 0.00 H new ATOM 0 HA ARG A 7 1.233 -2.020 4.625 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.669 -0.991 6.716 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.049 -2.467 5.852 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.580 -2.029 7.310 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.174 -2.756 8.062 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.249 -3.843 5.449 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.989 -4.299 6.971 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.924 -4.634 6.943 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.206 -6.098 6.193 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.583 -7.749 6.290 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.708 -6.756 7.064 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.620 -8.119 6.780 1.00 0.00 H new ATOM 130 N LEU A 8 -1.226 0.048 3.878 1.00 0.00 N ATOM 131 CA LEU A 8 -2.195 0.391 2.851 1.00 0.00 C ATOM 132 C LEU A 8 -1.472 0.634 1.536 1.00 0.00 C ATOM 133 O LEU A 8 -1.895 0.158 0.483 1.00 0.00 O ATOM 134 CB LEU A 8 -2.992 1.634 3.251 1.00 0.00 C ATOM 135 CG LEU A 8 -4.268 1.357 4.049 1.00 0.00 C ATOM 136 CD1 LEU A 8 -4.012 1.520 5.540 1.00 0.00 C ATOM 137 CD2 LEU A 8 -5.391 2.278 3.596 1.00 0.00 C ATOM 0 H LEU A 8 -1.154 0.727 4.636 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.894 -0.437 2.735 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.347 2.286 3.841 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.259 2.182 2.347 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.572 0.327 3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.931 1.319 6.091 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.239 0.819 5.855 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.682 2.539 5.743 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.290 2.067 4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.095 3.316 3.751 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.593 2.112 2.538 1.00 0.00 H new ATOM 149 N GLU A 9 -0.362 1.365 1.609 1.00 0.00 N ATOM 150 CA GLU A 9 0.432 1.649 0.425 1.00 0.00 C ATOM 151 C GLU A 9 0.987 0.353 -0.153 1.00 0.00 C ATOM 152 O GLU A 9 1.226 0.250 -1.356 1.00 0.00 O ATOM 153 CB GLU A 9 1.574 2.610 0.764 1.00 0.00 C ATOM 154 CG GLU A 9 1.306 4.045 0.341 1.00 0.00 C ATOM 155 CD GLU A 9 1.907 4.376 -1.011 1.00 0.00 C ATOM 156 OE1 GLU A 9 2.972 3.812 -1.341 1.00 0.00 O ATOM 157 OE2 GLU A 9 1.314 5.199 -1.739 1.00 0.00 O ATOM 0 H GLU A 9 0.003 1.768 2.472 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.208 2.123 -0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.753 2.584 1.839 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.487 2.262 0.281 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.230 4.215 0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.713 4.723 1.091 1.00 0.00 H new ATOM 164 N LYS A 10 1.180 -0.642 0.712 1.00 0.00 N ATOM 165 CA LYS A 10 1.692 -1.934 0.281 1.00 0.00 C ATOM 166 C LYS A 10 0.643 -2.668 -0.545 1.00 0.00 C ATOM 167 O LYS A 10 0.960 -3.306 -1.549 1.00 0.00 O ATOM 168 CB LYS A 10 2.093 -2.780 1.491 1.00 0.00 C ATOM 169 CG LYS A 10 3.224 -3.753 1.204 1.00 0.00 C ATOM 170 CD LYS A 10 3.422 -4.731 2.350 1.00 0.00 C ATOM 171 CE LYS A 10 4.579 -5.679 2.079 1.00 0.00 C ATOM 172 NZ LYS A 10 4.507 -6.900 2.929 1.00 0.00 N ATOM 0 H LYS A 10 0.989 -0.575 1.712 1.00 0.00 H new ATOM 0 HA LYS A 10 2.574 -1.768 -0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.392 -2.118 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.224 -3.338 1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.008 -4.303 0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.147 -3.199 1.033 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.610 -4.180 3.272 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.508 -5.305 2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.573 -5.967 1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.522 -5.163 2.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.313 -7.521 2.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.538 -6.627 3.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.619 -7.406 2.735 1.00 0.00 H new ATOM 186 N LEU A 11 -0.612 -2.566 -0.115 1.00 0.00 N ATOM 187 CA LEU A 11 -1.714 -3.212 -0.814 1.00 0.00 C ATOM 188 C LEU A 11 -1.980 -2.528 -2.152 1.00 0.00 C ATOM 189 O LEU A 11 -2.314 -3.183 -3.139 1.00 0.00 O ATOM 190 CB LEU A 11 -2.979 -3.186 0.048 1.00 0.00 C ATOM 191 CG LEU A 11 -3.184 -4.416 0.934 1.00 0.00 C ATOM 192 CD1 LEU A 11 -3.493 -5.639 0.085 1.00 0.00 C ATOM 193 CD2 LEU A 11 -1.956 -4.660 1.798 1.00 0.00 C ATOM 0 H LEU A 11 -0.889 -2.041 0.715 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.436 -4.249 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.949 -2.301 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.844 -3.080 -0.606 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.034 -4.231 1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.636 -6.504 0.732 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.402 -5.462 -0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.663 -5.828 -0.596 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.119 -5.539 2.422 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.088 -4.825 1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.780 -3.792 2.433 1.00 0.00 H new ATOM 205 N PHE A 12 -1.829 -1.207 -2.178 1.00 0.00 N ATOM 206 CA PHE A 12 -2.054 -0.438 -3.396 1.00 0.00 C ATOM 207 C PHE A 12 -0.990 -0.753 -4.442 1.00 0.00 C ATOM 208 O PHE A 12 -1.274 -0.789 -5.639 1.00 0.00 O ATOM 209 CB PHE A 12 -2.056 1.060 -3.088 1.00 0.00 C ATOM 210 CG PHE A 12 -3.020 1.845 -3.931 1.00 0.00 C ATOM 211 CD1 PHE A 12 -4.386 1.646 -3.811 1.00 0.00 C ATOM 212 CD2 PHE A 12 -2.561 2.780 -4.845 1.00 0.00 C ATOM 213 CE1 PHE A 12 -5.276 2.366 -4.585 1.00 0.00 C ATOM 214 CE2 PHE A 12 -3.446 3.503 -5.622 1.00 0.00 C ATOM 215 CZ PHE A 12 -4.805 3.296 -5.492 1.00 0.00 C ATOM 0 H PHE A 12 -1.552 -0.648 -1.371 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.028 -0.719 -3.798 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.303 1.206 -2.036 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.051 1.455 -3.237 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.759 0.920 -3.104 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.499 2.946 -4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.338 2.202 -4.481 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.075 4.229 -6.330 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.499 3.860 -6.098 1.00 0.00 H new ATOM 225 N SER A 13 0.235 -0.985 -3.982 1.00 0.00 N ATOM 226 CA SER A 13 1.339 -1.301 -4.881 1.00 0.00 C ATOM 227 C SER A 13 1.038 -2.562 -5.682 1.00 0.00 C ATOM 228 O SER A 13 1.338 -2.640 -6.873 1.00 0.00 O ATOM 229 CB SER A 13 2.636 -1.481 -4.089 1.00 0.00 C ATOM 230 OG SER A 13 3.227 -0.229 -3.786 1.00 0.00 O ATOM 0 H SER A 13 0.488 -0.960 -2.994 1.00 0.00 H new ATOM 0 HA SER A 13 1.461 -0.470 -5.575 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.430 -2.022 -3.166 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.336 -2.087 -4.664 1.00 0.00 H new ATOM 0 HG SER A 13 2.789 0.157 -2.999 1.00 0.00 H new ATOM 236 N LYS A 14 0.437 -3.546 -5.021 1.00 0.00 N ATOM 237 CA LYS A 14 0.089 -4.801 -5.674 1.00 0.00 C ATOM 238 C LYS A 14 -0.950 -4.568 -6.765 1.00 0.00 C ATOM 239 O LYS A 14 -0.877 -5.158 -7.843 1.00 0.00 O ATOM 240 CB LYS A 14 -0.445 -5.804 -4.649 1.00 0.00 C ATOM 241 CG LYS A 14 -0.491 -7.234 -5.163 1.00 0.00 C ATOM 242 CD LYS A 14 0.664 -8.060 -4.619 1.00 0.00 C ATOM 243 CE LYS A 14 1.999 -7.577 -5.163 1.00 0.00 C ATOM 244 NZ LYS A 14 3.077 -8.586 -4.965 1.00 0.00 N ATOM 0 H LYS A 14 0.181 -3.498 -4.035 1.00 0.00 H new ATOM 0 HA LYS A 14 0.990 -5.209 -6.132 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.181 -5.767 -3.757 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.448 -5.503 -4.347 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.436 -7.695 -4.875 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.456 -7.231 -6.252 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.672 -8.004 -3.530 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.520 -9.108 -4.883 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.899 -7.356 -6.226 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.277 -6.646 -4.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.971 -8.219 -5.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.190 -8.779 -3.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.824 -9.466 -5.458 1.00 0.00 H new ATOM 258 N ILE A 15 -1.914 -3.700 -6.477 1.00 0.00 N ATOM 259 CA ILE A 15 -2.968 -3.383 -7.430 1.00 0.00 C ATOM 260 C ILE A 15 -2.456 -2.455 -8.527 1.00 0.00 C ATOM 261 O ILE A 15 -2.938 -2.489 -9.659 1.00 0.00 O ATOM 262 CB ILE A 15 -4.168 -2.718 -6.731 1.00 0.00 C ATOM 263 CG1 ILE A 15 -4.562 -3.514 -5.482 1.00 0.00 C ATOM 264 CG2 ILE A 15 -5.342 -2.590 -7.693 1.00 0.00 C ATOM 265 CD1 ILE A 15 -5.376 -4.757 -5.775 1.00 0.00 C ATOM 0 H ILE A 15 -1.986 -3.203 -5.589 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.289 -4.325 -7.876 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.880 -1.714 -6.418 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.657 -3.802 -4.947 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.133 -2.867 -4.816 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.181 -2.118 -7.182 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -5.048 -1.980 -8.547 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.638 -3.580 -8.039 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.615 -5.264 -4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.299 -4.476 -6.282 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.801 -5.426 -6.414 1.00 0.00 H new ATOM 277 N GLN A 16 -1.475 -1.625 -8.182 1.00 0.00 N ATOM 278 CA GLN A 16 -0.897 -0.687 -9.137 1.00 0.00 C ATOM 279 C GLN A 16 -0.150 -1.423 -10.246 1.00 0.00 C ATOM 280 O GLN A 16 -0.029 -0.922 -11.364 1.00 0.00 O ATOM 281 CB GLN A 16 0.050 0.279 -8.423 1.00 0.00 C ATOM 282 CG GLN A 16 0.640 1.341 -9.337 1.00 0.00 C ATOM 283 CD GLN A 16 2.094 1.634 -9.027 1.00 0.00 C ATOM 284 OE1 GLN A 16 2.427 2.693 -8.494 1.00 0.00 O ATOM 285 NE2 GLN A 16 2.971 0.694 -9.360 1.00 0.00 N ATOM 0 H GLN A 16 -1.065 -1.584 -7.249 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.712 -0.122 -9.589 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.488 0.769 -7.611 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.862 -0.290 -7.970 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.552 1.013 -10.373 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.060 2.259 -9.243 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.651 -0.169 -9.800 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.964 0.835 -9.176 1.00 0.00 H new ATOM 294 N ASN A 17 0.350 -2.613 -9.929 1.00 0.00 N ATOM 295 CA ASN A 17 1.086 -3.416 -10.900 1.00 0.00 C ATOM 296 C ASN A 17 0.160 -4.401 -11.608 1.00 0.00 C ATOM 297 O ASN A 17 0.491 -5.576 -11.768 1.00 0.00 O ATOM 298 CB ASN A 17 2.223 -4.170 -10.209 1.00 0.00 C ATOM 299 CG ASN A 17 3.497 -3.352 -10.131 1.00 0.00 C ATOM 300 OD1 ASN A 17 4.499 -3.680 -10.768 1.00 0.00 O ATOM 301 ND2 ASN A 17 3.465 -2.280 -9.348 1.00 0.00 N ATOM 0 H ASN A 17 0.259 -3.043 -9.008 1.00 0.00 H new ATOM 0 HA ASN A 17 1.507 -2.743 -11.647 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.911 -4.448 -9.202 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.422 -5.096 -10.749 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.292 -1.691 -9.256 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.613 -2.046 -8.839 1.00 0.00 H new ATOM 308 N ASP A 18 -1.003 -3.914 -12.031 1.00 0.00 N ATOM 309 CA ASP A 18 -1.977 -4.752 -12.723 1.00 0.00 C ATOM 310 C ASP A 18 -1.831 -4.632 -14.239 1.00 0.00 C ATOM 311 O ASP A 18 -2.788 -4.852 -14.981 1.00 0.00 O ATOM 312 CB ASP A 18 -3.397 -4.368 -12.305 1.00 0.00 C ATOM 313 CG ASP A 18 -3.918 -5.229 -11.171 1.00 0.00 C ATOM 314 OD1 ASP A 18 -4.395 -6.350 -11.448 1.00 0.00 O ATOM 315 OD2 ASP A 18 -3.849 -4.783 -10.007 1.00 0.00 O ATOM 0 H ASP A 18 -1.294 -2.944 -11.907 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.787 -5.788 -12.442 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.413 -3.322 -12.000 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.063 -4.460 -13.163 1.00 0.00 H new ATOM 320 N LYS A 19 -0.631 -4.283 -14.693 1.00 0.00 N ATOM 321 CA LYS A 19 -0.369 -4.136 -16.121 1.00 0.00 C ATOM 322 C LYS A 19 0.218 -5.419 -16.701 1.00 0.00 C ATOM 323 O LYS A 19 -0.290 -5.959 -17.683 1.00 0.00 O ATOM 324 CB LYS A 19 0.585 -2.966 -16.369 1.00 0.00 C ATOM 325 CG LYS A 19 0.255 -2.167 -17.619 1.00 0.00 C ATOM 326 CD LYS A 19 -0.854 -1.160 -17.361 1.00 0.00 C ATOM 327 CE LYS A 19 -1.702 -0.935 -18.602 1.00 0.00 C ATOM 328 NZ LYS A 19 -2.915 -0.123 -18.306 1.00 0.00 N ATOM 0 H LYS A 19 0.174 -4.097 -14.094 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.317 -3.934 -16.620 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.563 -2.301 -15.506 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.602 -3.348 -16.450 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.148 -1.646 -17.965 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.047 -2.846 -18.417 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.486 -1.514 -16.547 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.420 -0.213 -17.039 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.105 -0.432 -19.363 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.002 -1.898 -19.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.466 0.008 -19.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.498 -0.614 -17.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.629 0.805 -17.935 1.00 0.00 H new HETATM 342 N NH2 A 20 1.291 -5.905 -16.088 1.00 0.00 N TER 345 NH2 A 20