USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 145 hydrogens (0 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 8 ASN : amide:sc= 0.345 K(o=0.86,f=-7.3!) USER MOD Set 1.2: A 12 LYS NZ :NH3+ -174:sc= 0.511 (180deg=-0.0763) USER MOD Single : A 5 LYS NZ :NH3+ 162:sc= -1.14 (180deg=-1.97!) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.0991 F(o=-1.6,f=-0.099) USER MOD Single : A 9 LYS NZ :NH3+ -172:sc=-0.00462 (180deg=-0.0774) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 -23.736 -4.251 1.886 1.00 0.00 N ATOM 55 CA ARG A 4 -22.544 -5.023 1.545 1.00 0.00 C ATOM 56 C ARG A 4 -21.999 -4.572 0.194 1.00 0.00 C ATOM 57 O ARG A 4 -20.856 -4.845 -0.153 1.00 0.00 O ATOM 58 CB ARG A 4 -22.831 -6.529 1.515 1.00 0.00 C ATOM 59 CG ARG A 4 -23.940 -6.948 0.556 1.00 0.00 C ATOM 60 CD ARG A 4 -25.248 -7.198 1.294 1.00 0.00 C ATOM 61 NE ARG A 4 -25.089 -8.183 2.367 1.00 0.00 N ATOM 62 CZ ARG A 4 -24.874 -9.484 2.168 1.00 0.00 C ATOM 63 NH1 ARG A 4 -24.914 -9.997 0.944 1.00 0.00 N ATOM 64 NH2 ARG A 4 -24.638 -10.278 3.201 1.00 0.00 N ATOM 0 HA ARG A 4 -21.799 -4.841 2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -21.916 -7.054 1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -23.097 -6.854 2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -24.087 -6.171 -0.194 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -23.642 -7.852 0.025 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -25.614 -6.260 1.713 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -26.002 -7.548 0.589 1.00 0.00 H new ATOM 0 HE ARG A 4 -25.147 -7.852 3.330 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -25.111 -9.395 0.145 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -24.748 -10.993 0.803 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -24.621 -9.894 4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -24.473 -11.273 3.052 1.00 0.00 H new ATOM 78 N LYS A 5 -22.844 -3.885 -0.567 1.00 0.00 N ATOM 79 CA LYS A 5 -22.480 -3.392 -1.887 1.00 0.00 C ATOM 80 C LYS A 5 -21.351 -2.360 -1.795 1.00 0.00 C ATOM 81 O LYS A 5 -20.285 -2.546 -2.386 1.00 0.00 O ATOM 82 CB LYS A 5 -23.724 -2.795 -2.546 1.00 0.00 C ATOM 83 CG LYS A 5 -23.501 -2.249 -3.944 1.00 0.00 C ATOM 84 CD LYS A 5 -24.807 -1.765 -4.563 1.00 0.00 C ATOM 85 CE LYS A 5 -25.551 -2.881 -5.294 1.00 0.00 C ATOM 86 NZ LYS A 5 -25.977 -3.985 -4.388 1.00 0.00 N ATOM 0 H LYS A 5 -23.797 -3.656 -0.286 1.00 0.00 H new ATOM 0 HA LYS A 5 -22.109 -4.216 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -24.499 -3.561 -2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -24.104 -1.993 -1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -22.787 -1.426 -3.906 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -23.062 -3.023 -4.574 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.447 -1.356 -3.781 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.597 -0.954 -5.260 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -26.429 -2.463 -5.787 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -24.909 -3.287 -6.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -26.719 -4.547 -4.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -25.162 -4.595 -4.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -26.348 -3.584 -3.503 1.00 0.00 H new ATOM 100 N HIS A 6 -21.575 -1.280 -1.042 1.00 0.00 N ATOM 101 CA HIS A 6 -20.545 -0.252 -0.884 1.00 0.00 C ATOM 102 C HIS A 6 -19.386 -0.785 -0.046 1.00 0.00 C ATOM 103 O HIS A 6 -18.247 -0.340 -0.183 1.00 0.00 O ATOM 104 CB HIS A 6 -21.108 1.060 -0.313 1.00 0.00 C ATOM 105 CG HIS A 6 -21.650 0.992 1.081 1.00 0.00 C ATOM 106 ND1 HIS A 6 -21.872 -0.049 1.914 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -22.043 2.116 1.771 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -22.383 0.457 3.080 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -22.478 1.768 2.965 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.444 -1.097 -0.541 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.166 -0.010 -1.877 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -20.319 1.812 -0.338 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -21.902 1.409 -0.973 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.001 3.127 1.392 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -22.662 -0.121 3.949 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -22.829 2.405 3.680 1.00 0.00 H new ATOM 118 N PHE A 7 -19.681 -1.774 0.793 1.00 0.00 N ATOM 119 CA PHE A 7 -18.669 -2.408 1.628 1.00 0.00 C ATOM 120 C PHE A 7 -17.713 -3.191 0.740 1.00 0.00 C ATOM 121 O PHE A 7 -16.506 -3.176 0.919 1.00 0.00 O ATOM 122 CB PHE A 7 -19.337 -3.345 2.642 1.00 0.00 C ATOM 123 CG PHE A 7 -18.365 -4.126 3.482 1.00 0.00 C ATOM 124 CD1 PHE A 7 -18.376 -5.512 3.468 1.00 0.00 C ATOM 125 CD2 PHE A 7 -17.444 -3.477 4.287 1.00 0.00 C ATOM 126 CE1 PHE A 7 -17.486 -6.234 4.239 1.00 0.00 C ATOM 127 CE2 PHE A 7 -16.551 -4.193 5.060 1.00 0.00 C ATOM 128 CZ PHE A 7 -16.572 -5.573 5.036 1.00 0.00 C ATOM 0 H PHE A 7 -20.620 -2.155 0.912 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.115 -1.645 2.175 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.978 -2.756 3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.982 -4.042 2.107 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.089 -6.034 2.847 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.424 -2.397 4.311 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -17.505 -7.314 4.219 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.837 -3.674 5.682 1.00 0.00 H new ATOM 0 HZ PHE A 7 -15.875 -6.135 5.640 1.00 0.00 H new ATOM 138 N ASN A 8 -18.280 -3.860 -0.242 1.00 0.00 N ATOM 139 CA ASN A 8 -17.514 -4.643 -1.193 1.00 0.00 C ATOM 140 C ASN A 8 -16.506 -3.763 -1.919 1.00 0.00 C ATOM 141 O ASN A 8 -15.385 -4.182 -2.197 1.00 0.00 O ATOM 142 CB ASN A 8 -18.478 -5.317 -2.180 1.00 0.00 C ATOM 143 CG ASN A 8 -17.878 -5.550 -3.555 1.00 0.00 C ATOM 144 OD1 ASN A 8 -17.702 -4.614 -4.337 1.00 0.00 O ATOM 145 ND2 ASN A 8 -17.571 -6.803 -3.863 1.00 0.00 N ATOM 0 H ASN A 8 -19.287 -3.877 -0.405 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.953 -5.414 -0.666 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.798 -6.273 -1.766 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -19.370 -4.699 -2.282 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -17.173 -7.021 -4.777 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.733 -7.549 -3.186 1.00 0.00 H new ATOM 152 N LYS A 9 -16.914 -2.540 -2.223 1.00 0.00 N ATOM 153 CA LYS A 9 -16.053 -1.595 -2.919 1.00 0.00 C ATOM 154 C LYS A 9 -14.871 -1.170 -2.053 1.00 0.00 C ATOM 155 O LYS A 9 -13.751 -1.042 -2.552 1.00 0.00 O ATOM 156 CB LYS A 9 -16.868 -0.393 -3.384 1.00 0.00 C ATOM 157 CG LYS A 9 -17.824 -0.742 -4.517 1.00 0.00 C ATOM 158 CD LYS A 9 -19.194 -0.127 -4.306 1.00 0.00 C ATOM 159 CE LYS A 9 -20.177 -0.551 -5.382 1.00 0.00 C ATOM 160 NZ LYS A 9 -19.760 -0.089 -6.731 1.00 0.00 N ATOM 0 H LYS A 9 -17.840 -2.177 -1.997 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.637 -2.090 -3.797 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -17.436 0.005 -2.543 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -16.191 0.396 -3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -17.410 -0.392 -5.463 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -17.919 -1.825 -4.592 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -19.577 -0.420 -3.329 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -19.107 0.960 -4.301 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -20.267 -1.637 -5.383 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -21.163 -0.149 -5.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.521 -0.280 -7.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -19.567 0.933 -6.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -18.899 -0.596 -7.021 1.00 0.00 H new ATOM 174 N LEU A 10 -15.096 -0.979 -0.753 1.00 0.00 N ATOM 175 CA LEU A 10 -13.998 -0.609 0.133 1.00 0.00 C ATOM 176 C LEU A 10 -13.094 -1.822 0.309 1.00 0.00 C ATOM 177 O LEU A 10 -11.885 -1.690 0.459 1.00 0.00 O ATOM 178 CB LEU A 10 -14.492 -0.049 1.481 1.00 0.00 C ATOM 179 CG LEU A 10 -15.115 -1.044 2.466 1.00 0.00 C ATOM 180 CD1 LEU A 10 -14.047 -1.753 3.290 1.00 0.00 C ATOM 181 CD2 LEU A 10 -16.111 -0.332 3.371 1.00 0.00 C ATOM 0 H LEU A 10 -16.005 -1.072 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.430 0.204 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -13.649 0.433 1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.228 0.728 1.275 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.644 -1.804 1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.523 -2.451 3.978 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -13.377 -2.298 2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -13.476 -1.017 3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -16.547 -1.049 4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.599 0.451 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.901 0.112 2.765 1.00 0.00 H new ATOM 193 N VAL A 11 -13.703 -3.009 0.235 1.00 0.00 N ATOM 194 CA VAL A 11 -12.980 -4.273 0.331 1.00 0.00 C ATOM 195 C VAL A 11 -12.071 -4.452 -0.882 1.00 0.00 C ATOM 196 O VAL A 11 -10.955 -4.967 -0.778 1.00 0.00 O ATOM 197 CB VAL A 11 -13.955 -5.468 0.422 1.00 0.00 C ATOM 198 CG1 VAL A 11 -13.229 -6.790 0.200 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.663 -5.468 1.769 1.00 0.00 C ATOM 0 H VAL A 11 -14.709 -3.117 0.107 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.378 -4.245 1.239 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.699 -5.359 -0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.941 -7.612 0.270 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -12.769 -6.791 -0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -12.457 -6.913 0.959 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.347 -6.315 1.820 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.926 -5.548 2.568 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.224 -4.541 1.885 1.00 0.00 H new ATOM 209 N LYS A 12 -12.564 -4.009 -2.033 1.00 0.00 N ATOM 210 CA LYS A 12 -11.823 -4.101 -3.284 1.00 0.00 C ATOM 211 C LYS A 12 -10.488 -3.383 -3.159 1.00 0.00 C ATOM 212 O LYS A 12 -9.474 -3.822 -3.699 1.00 0.00 O ATOM 213 CB LYS A 12 -12.643 -3.486 -4.424 1.00 0.00 C ATOM 214 CG LYS A 12 -12.587 -4.279 -5.719 1.00 0.00 C ATOM 215 CD LYS A 12 -13.177 -5.675 -5.551 1.00 0.00 C ATOM 216 CE LYS A 12 -14.640 -5.632 -5.133 1.00 0.00 C ATOM 217 NZ LYS A 12 -15.502 -5.002 -6.172 1.00 0.00 N ATOM 0 H LYS A 12 -13.484 -3.578 -2.125 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.637 -5.152 -3.505 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.682 -3.401 -4.106 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.283 -2.475 -4.613 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.132 -3.745 -6.497 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.552 -4.359 -6.052 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.084 -6.222 -6.489 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.603 -6.223 -4.804 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.991 -6.645 -4.938 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.734 -5.077 -4.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.470 -4.901 -5.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.124 -4.064 -6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.514 -5.601 -7.022 1.00 0.00 H new ATOM 231 N LYS A 13 -10.505 -2.271 -2.444 1.00 0.00 N ATOM 232 CA LYS A 13 -9.311 -1.474 -2.234 1.00 0.00 C ATOM 233 C LYS A 13 -8.656 -1.824 -0.905 1.00 0.00 C ATOM 234 O LYS A 13 -7.488 -1.522 -0.690 1.00 0.00 O ATOM 235 CB LYS A 13 -9.659 0.010 -2.259 1.00 0.00 C ATOM 236 CG LYS A 13 -8.445 0.925 -2.297 1.00 0.00 C ATOM 237 CD LYS A 13 -8.827 2.362 -1.988 1.00 0.00 C ATOM 238 CE LYS A 13 -9.964 2.841 -2.876 1.00 0.00 C ATOM 239 NZ LYS A 13 -10.371 4.239 -2.561 1.00 0.00 N ATOM 0 H LYS A 13 -11.342 -1.898 -1.996 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.609 -1.694 -3.039 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.282 0.213 -3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.255 0.249 -1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.704 0.580 -1.575 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.979 0.874 -3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.122 2.444 -0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.960 3.008 -2.126 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.658 2.780 -3.920 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.821 2.179 -2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.149 4.524 -3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.688 4.294 -1.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.561 4.876 -2.701 1.00 0.00 H new ATOM 253 N VAL A 14 -9.421 -2.446 -0.010 1.00 0.00 N ATOM 254 CA VAL A 14 -8.917 -2.815 1.309 1.00 0.00 C ATOM 255 C VAL A 14 -7.652 -3.645 1.178 1.00 0.00 C ATOM 256 O VAL A 14 -6.739 -3.522 1.981 1.00 0.00 O ATOM 257 CB VAL A 14 -9.981 -3.570 2.144 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.707 -5.070 2.206 1.00 0.00 C ATOM 259 CG2 VAL A 14 -10.084 -2.978 3.542 1.00 0.00 C ATOM 0 H VAL A 14 -10.394 -2.705 -0.176 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.682 -1.893 1.841 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.939 -3.442 1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.479 -5.557 2.802 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.713 -5.483 1.197 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.733 -5.243 2.663 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.837 -3.522 4.113 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.120 -3.059 4.043 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -10.370 -1.928 3.473 1.00 0.00 H new ATOM 269 N LYS A 15 -7.594 -4.475 0.145 1.00 0.00 N ATOM 270 CA LYS A 15 -6.420 -5.300 -0.092 1.00 0.00 C ATOM 271 C LYS A 15 -5.206 -4.408 -0.335 1.00 0.00 C ATOM 272 O LYS A 15 -4.113 -4.691 0.144 1.00 0.00 O ATOM 273 CB LYS A 15 -6.652 -6.249 -1.272 1.00 0.00 C ATOM 274 CG LYS A 15 -7.046 -5.553 -2.566 1.00 0.00 C ATOM 275 CD LYS A 15 -7.524 -6.549 -3.612 1.00 0.00 C ATOM 276 CE LYS A 15 -6.444 -7.565 -3.961 1.00 0.00 C ATOM 277 NZ LYS A 15 -6.921 -8.559 -4.962 1.00 0.00 N ATOM 0 H LYS A 15 -8.342 -4.594 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.232 -5.912 0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.743 -6.824 -1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.433 -6.960 -1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.835 -4.828 -2.365 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.193 -4.996 -2.955 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.407 -7.070 -3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.824 -6.014 -4.513 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.570 -7.046 -4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.127 -8.084 -3.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.157 -9.233 -5.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.740 -9.073 -4.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.199 -8.067 -5.835 1.00 0.00 H new ATOM 291 N HIS A 16 -5.414 -3.309 -1.056 1.00 0.00 N ATOM 292 CA HIS A 16 -4.339 -2.361 -1.326 1.00 0.00 C ATOM 293 C HIS A 16 -3.985 -1.602 -0.053 1.00 0.00 C ATOM 294 O HIS A 16 -2.820 -1.384 0.246 1.00 0.00 O ATOM 295 CB HIS A 16 -4.742 -1.362 -2.415 1.00 0.00 C ATOM 296 CG HIS A 16 -3.645 -0.405 -2.781 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.551 -0.768 -3.537 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.466 0.903 -2.473 1.00 0.00 C ATOM 299 CE1 HIS A 16 -1.748 0.274 -3.676 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.281 1.297 -3.042 1.00 0.00 N ATOM 0 H HIS A 16 -6.314 -3.054 -1.462 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.474 -2.925 -1.675 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.048 -1.911 -3.306 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.610 -0.796 -2.076 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.132 1.520 -1.888 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.814 0.284 -4.218 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.878 2.232 -2.983 1.00 0.00 H new ATOM 309 N THR A 17 -5.015 -1.203 0.684 1.00 0.00 N ATOM 310 CA THR A 17 -4.852 -0.461 1.927 1.00 0.00 C ATOM 311 C THR A 17 -4.013 -1.249 2.930 1.00 0.00 C ATOM 312 O THR A 17 -3.082 -0.717 3.530 1.00 0.00 O ATOM 313 CB THR A 17 -6.229 -0.141 2.547 1.00 0.00 C ATOM 314 OG1 THR A 17 -7.115 0.365 1.537 1.00 0.00 O ATOM 315 CG2 THR A 17 -6.102 0.879 3.670 1.00 0.00 C ATOM 0 H THR A 17 -5.987 -1.385 0.436 1.00 0.00 H new ATOM 0 HA THR A 17 -4.335 0.470 1.693 1.00 0.00 H new ATOM 0 HB THR A 17 -6.634 -1.063 2.963 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.987 0.564 1.937 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.088 1.085 4.088 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.453 0.482 4.450 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.675 1.801 3.277 1.00 0.00 H new