USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=4 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 Single : A 5 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.066) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.216 F(o=-2,f=-0.22) USER MOD Single : A 8 ASN : amide:sc= -2.16! C(o=-2.2!,f=-7.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0234) 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 66:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 -24.677 -5.236 1.682 1.00 0.00 N ATOM 55 CA ARG A 4 -23.277 -5.520 2.008 1.00 0.00 C ATOM 56 C ARG A 4 -22.339 -5.340 0.813 1.00 0.00 C ATOM 57 O ARG A 4 -21.118 -5.329 0.981 1.00 0.00 O ATOM 58 CB ARG A 4 -23.122 -6.930 2.613 1.00 0.00 C ATOM 59 CG ARG A 4 -23.984 -8.017 1.972 1.00 0.00 C ATOM 60 CD ARG A 4 -23.620 -8.279 0.519 1.00 0.00 C ATOM 61 NE ARG A 4 -24.503 -9.277 -0.089 1.00 0.00 N ATOM 62 CZ ARG A 4 -24.436 -9.654 -1.363 1.00 0.00 C ATOM 63 NH1 ARG A 4 -23.510 -9.145 -2.163 1.00 0.00 N ATOM 64 NH2 ARG A 4 -25.297 -10.548 -1.833 1.00 0.00 N ATOM 0 HA ARG A 4 -22.982 -4.783 2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -22.076 -7.227 2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -23.361 -6.879 3.675 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -23.877 -8.941 2.541 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -25.032 -7.725 2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -23.680 -7.348 -0.045 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -22.587 -8.622 0.459 1.00 0.00 H new ATOM 0 HE ARG A 4 -25.213 -9.710 0.501 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -22.845 -8.461 -1.803 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -23.463 -9.437 -3.139 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -26.008 -10.944 -1.218 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -25.248 -10.839 -2.809 1.00 0.00 H new ATOM 78 N LYS A 5 -22.892 -5.192 -0.390 1.00 0.00 N ATOM 79 CA LYS A 5 -22.056 -5.010 -1.572 1.00 0.00 C ATOM 80 C LYS A 5 -21.308 -3.673 -1.502 1.00 0.00 C ATOM 81 O LYS A 5 -20.271 -3.494 -2.140 1.00 0.00 O ATOM 82 CB LYS A 5 -22.871 -5.122 -2.872 1.00 0.00 C ATOM 83 CG LYS A 5 -23.543 -3.835 -3.336 1.00 0.00 C ATOM 84 CD LYS A 5 -24.696 -3.427 -2.436 1.00 0.00 C ATOM 85 CE LYS A 5 -25.479 -2.262 -3.027 1.00 0.00 C ATOM 86 NZ LYS A 5 -24.625 -1.059 -3.244 1.00 0.00 N ATOM 0 H LYS A 5 -23.896 -5.194 -0.569 1.00 0.00 H new ATOM 0 HA LYS A 5 -21.322 -5.815 -1.585 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -22.211 -5.474 -3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -23.639 -5.884 -2.735 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -22.806 -3.033 -3.363 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -23.909 -3.966 -4.354 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.362 -4.277 -2.288 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.312 -3.148 -1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -25.920 -2.568 -3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -26.302 -2.005 -2.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -25.223 -0.208 -3.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -23.936 -0.978 -2.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -24.120 -1.151 -4.148 1.00 0.00 H new ATOM 100 N HIS A 6 -21.834 -2.735 -0.714 1.00 0.00 N ATOM 101 CA HIS A 6 -21.198 -1.430 -0.563 1.00 0.00 C ATOM 102 C HIS A 6 -19.927 -1.547 0.279 1.00 0.00 C ATOM 103 O HIS A 6 -19.078 -0.658 0.264 1.00 0.00 O ATOM 104 CB HIS A 6 -22.167 -0.389 0.036 1.00 0.00 C ATOM 105 CG HIS A 6 -22.586 -0.612 1.467 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.250 -1.565 2.372 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -23.461 0.232 2.120 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -22.918 -1.277 3.539 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -23.642 -0.189 3.358 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.692 -2.854 -0.175 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.921 -1.078 -1.557 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.700 0.593 -0.035 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -23.064 -0.361 -0.583 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -23.927 1.104 1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -22.860 -1.848 4.454 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -24.240 0.252 4.056 1.00 0.00 H new ATOM 118 N PHE A 7 -19.799 -2.657 1.002 1.00 0.00 N ATOM 119 CA PHE A 7 -18.627 -2.892 1.837 1.00 0.00 C ATOM 120 C PHE A 7 -17.438 -3.307 0.980 1.00 0.00 C ATOM 121 O PHE A 7 -16.370 -2.705 1.050 1.00 0.00 O ATOM 122 CB PHE A 7 -18.917 -3.965 2.888 1.00 0.00 C ATOM 123 CG PHE A 7 -17.753 -4.243 3.798 1.00 0.00 C ATOM 124 CD1 PHE A 7 -17.096 -3.205 4.442 1.00 0.00 C ATOM 125 CD2 PHE A 7 -17.312 -5.539 4.006 1.00 0.00 C ATOM 126 CE1 PHE A 7 -16.022 -3.457 5.275 1.00 0.00 C ATOM 127 CE2 PHE A 7 -16.240 -5.797 4.839 1.00 0.00 C ATOM 128 CZ PHE A 7 -15.594 -4.754 5.474 1.00 0.00 C ATOM 0 H PHE A 7 -20.492 -3.406 1.026 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.383 -1.962 2.350 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.771 -3.652 3.489 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.203 -4.888 2.384 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -17.427 -2.188 4.291 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.812 -6.358 3.511 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -15.518 -2.640 5.770 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.908 -6.813 4.993 1.00 0.00 H new ATOM 0 HZ PHE A 7 -14.756 -4.953 6.125 1.00 0.00 H new ATOM 138 N ASN A 8 -17.623 -4.331 0.156 1.00 0.00 N ATOM 139 CA ASN A 8 -16.545 -4.785 -0.708 1.00 0.00 C ATOM 140 C ASN A 8 -16.138 -3.676 -1.669 1.00 0.00 C ATOM 141 O ASN A 8 -15.000 -3.636 -2.125 1.00 0.00 O ATOM 142 CB ASN A 8 -16.915 -6.055 -1.475 1.00 0.00 C ATOM 143 CG ASN A 8 -18.235 -5.938 -2.192 1.00 0.00 C ATOM 144 OD1 ASN A 8 -19.289 -6.036 -1.577 1.00 0.00 O ATOM 145 ND2 ASN A 8 -18.185 -5.710 -3.497 1.00 0.00 N ATOM 0 H ASN A 8 -18.494 -4.854 0.069 1.00 0.00 H new ATOM 0 HA ASN A 8 -15.697 -5.034 -0.070 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -16.132 -6.278 -2.199 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -16.956 -6.895 -0.781 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -19.048 -5.609 -4.030 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.283 -5.636 -3.968 1.00 0.00 H new ATOM 152 N LYS A 9 -17.072 -2.767 -1.960 1.00 0.00 N ATOM 153 CA LYS A 9 -16.802 -1.640 -2.855 1.00 0.00 C ATOM 154 C LYS A 9 -15.631 -0.798 -2.354 1.00 0.00 C ATOM 155 O LYS A 9 -14.891 -0.215 -3.145 1.00 0.00 O ATOM 156 CB LYS A 9 -18.048 -0.768 -3.020 1.00 0.00 C ATOM 157 CG LYS A 9 -19.010 -1.284 -4.077 1.00 0.00 C ATOM 158 CD LYS A 9 -18.368 -1.263 -5.456 1.00 0.00 C ATOM 159 CE LYS A 9 -19.321 -1.752 -6.531 1.00 0.00 C ATOM 160 NZ LYS A 9 -18.699 -1.694 -7.882 1.00 0.00 N ATOM 0 H LYS A 9 -18.022 -2.790 -1.589 1.00 0.00 H new ATOM 0 HA LYS A 9 -16.531 -2.051 -3.827 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.569 -0.707 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.742 0.245 -3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -19.316 -2.301 -3.830 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -19.912 -0.672 -4.083 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.045 -0.249 -5.691 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.475 -1.888 -5.450 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.622 -2.776 -6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -20.226 -1.144 -6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -19.378 -2.035 -8.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -18.434 -0.712 -8.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -17.850 -2.294 -7.899 1.00 0.00 H new ATOM 174 N LEU A 10 -15.465 -0.748 -1.042 1.00 0.00 N ATOM 175 CA LEU A 10 -14.372 0.001 -0.437 1.00 0.00 C ATOM 176 C LEU A 10 -13.238 -0.953 -0.075 1.00 0.00 C ATOM 177 O LEU A 10 -12.091 -0.543 0.079 1.00 0.00 O ATOM 178 CB LEU A 10 -14.862 0.802 0.783 1.00 0.00 C ATOM 179 CG LEU A 10 -15.666 0.021 1.830 1.00 0.00 C ATOM 180 CD1 LEU A 10 -14.745 -0.694 2.810 1.00 0.00 C ATOM 181 CD2 LEU A 10 -16.627 0.943 2.565 1.00 0.00 C ATOM 0 H LEU A 10 -16.074 -1.218 -0.373 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.991 0.726 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -13.994 1.241 1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.477 1.628 0.426 1.00 0.00 H new ATOM 0 HG LEU A 10 -16.250 -0.738 1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -15.343 -1.239 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.109 -1.393 2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -14.123 0.038 3.325 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.188 0.370 3.303 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.064 1.730 3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -17.319 1.391 1.852 1.00 0.00 H new ATOM 193 N VAL A 11 -13.583 -2.237 0.039 1.00 0.00 N ATOM 194 CA VAL A 11 -12.628 -3.287 0.368 1.00 0.00 C ATOM 195 C VAL A 11 -11.436 -3.302 -0.578 1.00 0.00 C ATOM 196 O VAL A 11 -10.325 -3.503 -0.141 1.00 0.00 O ATOM 197 CB VAL A 11 -13.294 -4.681 0.360 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.258 -5.788 0.218 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.115 -4.885 1.626 1.00 0.00 C ATOM 0 H VAL A 11 -14.536 -2.575 -0.095 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.271 -3.061 1.373 1.00 0.00 H new ATOM 0 HB VAL A 11 -13.958 -4.729 -0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -12.758 -6.756 0.216 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.713 -5.659 -0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.560 -5.742 1.054 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -14.578 -5.872 1.605 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.465 -4.808 2.498 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -14.891 -4.122 1.683 1.00 0.00 H new ATOM 209 N LYS A 12 -11.658 -3.104 -1.872 1.00 0.00 N ATOM 210 CA LYS A 12 -10.541 -3.115 -2.822 1.00 0.00 C ATOM 211 C LYS A 12 -9.524 -2.047 -2.454 1.00 0.00 C ATOM 212 O LYS A 12 -8.314 -2.252 -2.570 1.00 0.00 O ATOM 213 CB LYS A 12 -10.987 -2.947 -4.286 1.00 0.00 C ATOM 214 CG LYS A 12 -12.131 -1.967 -4.525 1.00 0.00 C ATOM 215 CD LYS A 12 -13.502 -2.632 -4.440 1.00 0.00 C ATOM 216 CE LYS A 12 -13.586 -3.918 -5.256 1.00 0.00 C ATOM 217 NZ LYS A 12 -13.266 -3.691 -6.691 1.00 0.00 N ATOM 0 H LYS A 12 -12.576 -2.937 -2.285 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.081 -4.101 -2.749 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.128 -2.622 -4.873 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.284 -3.923 -4.669 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.075 -1.163 -3.791 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.013 -1.510 -5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.730 -2.853 -3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.262 -1.934 -4.791 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.897 -4.655 -4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.589 -4.337 -5.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.417 -4.571 -7.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.884 -2.946 -7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.273 -3.397 -6.783 1.00 0.00 H new ATOM 231 N LYS A 13 -10.018 -0.915 -1.985 1.00 0.00 N ATOM 232 CA LYS A 13 -9.155 0.172 -1.571 1.00 0.00 C ATOM 233 C LYS A 13 -8.544 -0.160 -0.212 1.00 0.00 C ATOM 234 O LYS A 13 -7.390 0.156 0.051 1.00 0.00 O ATOM 235 CB LYS A 13 -9.944 1.485 -1.526 1.00 0.00 C ATOM 236 CG LYS A 13 -9.096 2.720 -1.246 1.00 0.00 C ATOM 237 CD LYS A 13 -9.022 3.041 0.240 1.00 0.00 C ATOM 238 CE LYS A 13 -10.395 3.376 0.808 1.00 0.00 C ATOM 239 NZ LYS A 13 -10.318 3.837 2.222 1.00 0.00 N ATOM 0 H LYS A 13 -11.015 -0.726 -1.882 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.347 0.298 -2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.457 1.620 -2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.714 1.406 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.089 2.563 -1.633 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.513 3.574 -1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.603 2.190 0.777 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.347 3.882 0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.860 4.151 0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.036 2.497 0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.274 4.054 2.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.899 3.088 2.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.728 4.691 2.277 1.00 0.00 H new ATOM 253 N VAL A 14 -9.331 -0.823 0.636 1.00 0.00 N ATOM 254 CA VAL A 14 -8.882 -1.225 1.965 1.00 0.00 C ATOM 255 C VAL A 14 -7.714 -2.200 1.878 1.00 0.00 C ATOM 256 O VAL A 14 -6.695 -1.994 2.508 1.00 0.00 O ATOM 257 CB VAL A 14 -10.031 -1.867 2.778 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.509 -2.486 4.069 1.00 0.00 C ATOM 259 CG2 VAL A 14 -11.113 -0.836 3.076 1.00 0.00 C ATOM 0 H VAL A 14 -10.291 -1.094 0.421 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.553 -0.321 2.478 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.468 -2.664 2.176 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.338 -2.930 4.621 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.776 -3.257 3.832 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.039 -1.714 4.679 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.914 -1.304 3.648 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.685 -0.016 3.653 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.515 -0.449 2.140 1.00 0.00 H new ATOM 269 N LYS A 15 -7.864 -3.251 1.081 1.00 0.00 N ATOM 270 CA LYS A 15 -6.813 -4.240 0.908 1.00 0.00 C ATOM 271 C LYS A 15 -5.569 -3.568 0.355 1.00 0.00 C ATOM 272 O LYS A 15 -4.450 -3.914 0.729 1.00 0.00 O ATOM 273 CB LYS A 15 -7.267 -5.383 -0.016 1.00 0.00 C ATOM 274 CG LYS A 15 -7.658 -4.935 -1.418 1.00 0.00 C ATOM 275 CD LYS A 15 -8.005 -6.116 -2.319 1.00 0.00 C ATOM 276 CE LYS A 15 -6.802 -7.021 -2.550 1.00 0.00 C ATOM 277 NZ LYS A 15 -7.076 -8.074 -3.570 1.00 0.00 N ATOM 0 H LYS A 15 -8.710 -3.439 0.542 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.584 -4.677 1.880 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.463 -6.115 -0.092 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.117 -5.889 0.442 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.513 -4.261 -1.358 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.837 -4.370 -1.860 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.813 -6.693 -1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.372 -5.747 -3.277 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.953 -6.418 -2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.519 -7.494 -1.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.230 -8.666 -3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.869 -8.667 -3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.320 -7.625 -4.476 1.00 0.00 H new ATOM 291 N HIS A 16 -5.769 -2.586 -0.523 1.00 0.00 N ATOM 292 CA HIS A 16 -4.650 -1.860 -1.093 1.00 0.00 C ATOM 293 C HIS A 16 -3.969 -1.033 -0.020 1.00 0.00 C ATOM 294 O HIS A 16 -2.766 -0.978 0.033 1.00 0.00 O ATOM 295 CB HIS A 16 -5.075 -0.943 -2.240 1.00 0.00 C ATOM 296 CG HIS A 16 -3.901 -0.322 -2.941 1.00 0.00 C ATOM 297 ND1 HIS A 16 -3.006 -1.055 -3.690 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.453 0.958 -2.977 1.00 0.00 C ATOM 299 CE1 HIS A 16 -2.061 -0.257 -4.153 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.304 0.971 -3.737 1.00 0.00 N ATOM 0 H HIS A 16 -6.687 -2.282 -0.848 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.960 -2.601 -1.496 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.664 -1.513 -2.959 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.721 -0.156 -1.852 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.912 1.810 -2.498 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.228 -0.560 -4.770 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.736 1.793 -3.943 1.00 0.00 H new ATOM 309 N THR A 17 -4.750 -0.393 0.838 1.00 0.00 N ATOM 310 CA THR A 17 -4.189 0.423 1.908 1.00 0.00 C ATOM 311 C THR A 17 -3.425 -0.459 2.888 1.00 0.00 C ATOM 312 O THR A 17 -2.319 -0.130 3.306 1.00 0.00 O ATOM 313 CB THR A 17 -5.283 1.208 2.663 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.073 1.970 1.737 1.00 0.00 O ATOM 315 CG2 THR A 17 -4.668 2.145 3.692 1.00 0.00 C ATOM 0 H THR A 17 -5.769 -0.422 0.816 1.00 0.00 H new ATOM 0 HA THR A 17 -3.511 1.144 1.452 1.00 0.00 H new ATOM 0 HB THR A 17 -5.918 0.488 3.179 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.570 1.361 1.152 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.460 2.686 4.210 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.092 1.565 4.414 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.011 2.855 3.190 1.00 0.00 H new