USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 152 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 1 LYS N :NH3+ -111:sc= 0.0607 (180deg=-0.235) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -2.91! C(o=-6.1!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.551 -12.733 2.818 1.00 0.00 N ATOM 2 CA LYS A 1 -5.421 -12.733 1.848 1.00 0.00 C ATOM 3 C LYS A 1 -5.318 -11.358 1.186 1.00 0.00 C ATOM 4 O LYS A 1 -6.247 -10.576 1.219 1.00 0.00 O ATOM 5 CB LYS A 1 -5.668 -13.798 0.777 1.00 0.00 C ATOM 6 CG LYS A 1 -5.438 -15.188 1.373 1.00 0.00 C ATOM 7 CD LYS A 1 -5.855 -16.254 0.361 1.00 0.00 C ATOM 8 CE LYS A 1 -5.333 -17.620 0.812 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.805 -18.670 -0.133 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.177 -12.792 3.787 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.100 -11.856 2.711 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.166 -13.551 2.634 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.491 -12.954 2.373 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.687 -13.718 0.398 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.000 -13.639 -0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.388 -15.313 1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.012 -15.300 2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.941 -16.280 0.271 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.459 -16.009 -0.625 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.244 -17.611 0.847 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.683 -17.840 1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.450 -19.598 0.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.845 -18.684 -0.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.450 -18.462 -1.088 1.00 0.00 H new ATOM 25 N VAL A 2 -4.194 -11.063 0.584 1.00 0.00 N ATOM 26 CA VAL A 2 -4.007 -9.740 -0.090 1.00 0.00 C ATOM 27 C VAL A 2 -4.760 -8.648 0.676 1.00 0.00 C ATOM 28 O VAL A 2 -5.466 -7.842 0.102 1.00 0.00 O ATOM 29 CB VAL A 2 -4.516 -9.820 -1.539 1.00 0.00 C ATOM 30 CG1 VAL A 2 -5.986 -10.256 -1.556 1.00 0.00 C ATOM 31 CG2 VAL A 2 -4.375 -8.448 -2.216 1.00 0.00 C ATOM 0 H VAL A 2 -3.389 -11.688 0.530 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.946 -9.490 -0.099 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.921 -10.553 -2.083 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.338 -10.310 -2.586 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.080 -11.236 -1.089 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.587 -9.532 -1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.737 -8.510 -3.242 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.961 -7.710 -1.668 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.327 -8.149 -2.218 1.00 0.00 H new ATOM 41 N GLY A 3 -4.612 -8.614 1.971 1.00 0.00 N ATOM 42 CA GLY A 3 -5.315 -7.575 2.779 1.00 0.00 C ATOM 43 C GLY A 3 -4.400 -6.363 2.961 1.00 0.00 C ATOM 44 O GLY A 3 -4.847 -5.233 2.985 1.00 0.00 O ATOM 0 H GLY A 3 -4.034 -9.261 2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.238 -7.276 2.282 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.594 -7.982 3.751 1.00 0.00 H new ATOM 48 N PHE A 4 -3.120 -6.587 3.090 1.00 0.00 N ATOM 49 CA PHE A 4 -2.175 -5.451 3.273 1.00 0.00 C ATOM 50 C PHE A 4 -2.494 -4.350 2.257 1.00 0.00 C ATOM 51 O PHE A 4 -2.559 -3.185 2.590 1.00 0.00 O ATOM 52 CB PHE A 4 -0.741 -5.943 3.061 1.00 0.00 C ATOM 53 CG PHE A 4 -0.564 -7.282 3.734 1.00 0.00 C ATOM 54 CD1 PHE A 4 -0.884 -8.458 3.046 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.080 -7.347 5.046 1.00 0.00 C ATOM 56 CE1 PHE A 4 -0.721 -9.700 3.671 1.00 0.00 C ATOM 57 CE2 PHE A 4 0.085 -8.589 5.670 1.00 0.00 C ATOM 58 CZ PHE A 4 -0.236 -9.766 4.982 1.00 0.00 C ATOM 0 H PHE A 4 -2.688 -7.511 3.076 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.277 -5.052 4.282 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.528 -6.029 1.995 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.033 -5.222 3.470 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.256 -8.407 2.034 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.166 -6.439 5.577 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.970 -10.608 3.141 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.460 -8.640 6.682 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.109 -10.724 5.463 1.00 0.00 H new ATOM 68 N PHE A 5 -2.690 -4.713 1.018 1.00 0.00 N ATOM 69 CA PHE A 5 -3.003 -3.690 -0.020 1.00 0.00 C ATOM 70 C PHE A 5 -4.079 -2.738 0.507 1.00 0.00 C ATOM 71 O PHE A 5 -3.966 -1.533 0.393 1.00 0.00 O ATOM 72 CB PHE A 5 -3.514 -4.387 -1.285 1.00 0.00 C ATOM 73 CG PHE A 5 -2.344 -4.953 -2.058 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.670 -6.083 -1.580 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.933 -4.346 -3.251 1.00 0.00 C ATOM 76 CE1 PHE A 5 -0.588 -6.608 -2.295 1.00 0.00 C ATOM 77 CE2 PHE A 5 -0.850 -4.871 -3.966 1.00 0.00 C ATOM 78 CZ PHE A 5 -0.177 -6.003 -3.488 1.00 0.00 C ATOM 0 H PHE A 5 -2.647 -5.674 0.680 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.102 -3.124 -0.254 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.207 -5.185 -1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.065 -3.680 -1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.985 -6.550 -0.659 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.451 -3.473 -3.619 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.070 -7.481 -1.926 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.533 -4.403 -4.886 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.658 -6.408 -4.040 1.00 0.00 H new ATOM 88 N LYS A 6 -5.121 -3.269 1.082 1.00 0.00 N ATOM 89 CA LYS A 6 -6.203 -2.397 1.617 1.00 0.00 C ATOM 90 C LYS A 6 -5.668 -1.589 2.799 1.00 0.00 C ATOM 91 O LYS A 6 -5.835 -0.388 2.866 1.00 0.00 O ATOM 92 CB LYS A 6 -7.377 -3.264 2.081 1.00 0.00 C ATOM 93 CG LYS A 6 -8.594 -2.376 2.348 1.00 0.00 C ATOM 94 CD LYS A 6 -9.623 -3.150 3.175 1.00 0.00 C ATOM 95 CE LYS A 6 -9.984 -4.452 2.456 1.00 0.00 C ATOM 96 NZ LYS A 6 -11.244 -5.004 3.032 1.00 0.00 N ATOM 0 H LYS A 6 -5.270 -4.270 1.205 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.541 -1.717 0.835 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.616 -4.008 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.105 -3.808 2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.289 -1.474 2.879 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.037 -2.056 1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.220 -3.368 4.164 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.517 -2.544 3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.109 -4.268 1.389 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.175 -5.175 2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.490 -5.889 2.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.108 -5.194 4.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.013 -4.315 2.909 1.00 0.00 H new ATOM 110 N ARG A 7 -5.019 -2.235 3.730 1.00 0.00 N ATOM 111 CA ARG A 7 -4.470 -1.495 4.901 1.00 0.00 C ATOM 112 C ARG A 7 -3.728 -0.259 4.402 1.00 0.00 C ATOM 113 O ARG A 7 -3.672 0.760 5.063 1.00 0.00 O ATOM 114 CB ARG A 7 -3.505 -2.397 5.674 1.00 0.00 C ATOM 115 CG ARG A 7 -4.270 -3.580 6.283 1.00 0.00 C ATOM 116 CD ARG A 7 -4.812 -3.193 7.662 1.00 0.00 C ATOM 117 NE ARG A 7 -5.854 -4.172 8.079 1.00 0.00 N ATOM 118 CZ ARG A 7 -6.239 -4.224 9.325 1.00 0.00 C ATOM 119 NH1 ARG A 7 -5.713 -3.416 10.205 1.00 0.00 N ATOM 120 NH2 ARG A 7 -7.152 -5.082 9.690 1.00 0.00 N ATOM 0 H ARG A 7 -4.846 -3.240 3.730 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.283 -1.195 5.562 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.723 -2.762 5.008 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.013 -1.827 6.462 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.091 -3.870 5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.612 -4.444 6.370 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.002 -3.175 8.391 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.234 -2.188 7.630 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.267 -4.802 7.391 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.001 -2.744 9.919 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.014 -3.457 11.179 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.564 -5.712 9.002 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.453 -5.123 10.664 1.00 0.00 H new ATOM 134 N ASN A 8 -3.165 -0.344 3.233 1.00 0.00 N ATOM 135 CA ASN A 8 -2.428 0.809 2.666 1.00 0.00 C ATOM 136 C ASN A 8 -3.423 1.892 2.256 1.00 0.00 C ATOM 137 O ASN A 8 -3.428 2.986 2.785 1.00 0.00 O ATOM 138 CB ASN A 8 -1.648 0.340 1.440 1.00 0.00 C ATOM 139 CG ASN A 8 -0.945 -0.982 1.756 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.876 -1.390 2.994 1.00 0.00 O flip ATOM 141 ND2 ASN A 8 -0.454 -1.651 0.868 1.00 0.00 N flip ATOM 0 H ASN A 8 -3.186 -1.174 2.641 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.740 1.214 3.408 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.323 0.212 0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.915 1.094 1.152 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.508 -1.333 -0.100 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.012 -2.531 1.090 1.00 0.00 H new ATOM 148 N ARG A 9 -4.265 1.589 1.313 1.00 0.00 N ATOM 149 CA ARG A 9 -5.270 2.582 0.855 1.00 0.00 C ATOM 150 C ARG A 9 -6.047 3.107 2.060 1.00 0.00 C ATOM 151 O ARG A 9 -6.811 4.048 1.960 1.00 0.00 O ATOM 152 CB ARG A 9 -6.229 1.909 -0.125 1.00 0.00 C ATOM 153 CG ARG A 9 -6.993 2.970 -0.929 1.00 0.00 C ATOM 154 CD ARG A 9 -6.183 3.363 -2.168 1.00 0.00 C ATOM 155 NE ARG A 9 -6.953 4.357 -2.969 1.00 0.00 N ATOM 156 CZ ARG A 9 -6.355 5.052 -3.897 1.00 0.00 C ATOM 157 NH1 ARG A 9 -5.081 4.878 -4.124 1.00 0.00 N ATOM 158 NH2 ARG A 9 -7.029 5.922 -4.599 1.00 0.00 N ATOM 0 H ARG A 9 -4.300 0.688 0.836 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.770 3.414 0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.673 1.259 -0.801 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.932 1.277 0.418 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.967 2.582 -1.228 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.176 3.848 -0.309 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.223 3.785 -1.870 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.969 2.481 -2.771 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.948 4.494 -2.791 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.553 4.199 -3.576 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.613 5.421 -4.850 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.024 6.059 -4.422 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.560 6.465 -5.324 1.00 0.00 H new ATOM 172 N ALA A 10 -5.859 2.508 3.203 1.00 0.00 N ATOM 173 CA ALA A 10 -6.588 2.975 4.412 1.00 0.00 C ATOM 174 C ALA A 10 -6.401 4.483 4.550 1.00 0.00 C ATOM 175 O ALA A 10 -7.305 5.202 4.929 1.00 0.00 O ATOM 176 CB ALA A 10 -6.034 2.270 5.652 1.00 0.00 C ATOM 0 H ALA A 10 -5.233 1.717 3.351 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.649 2.743 4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.570 2.614 6.536 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.163 1.193 5.546 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.974 2.500 5.758 1.00 0.00 H new ATOM 182 N ALA A 11 -5.235 4.963 4.224 1.00 0.00 N ATOM 183 CA ALA A 11 -4.964 6.425 4.304 1.00 0.00 C ATOM 184 C ALA A 11 -4.454 6.879 2.940 1.00 0.00 C ATOM 185 O ALA A 11 -3.616 7.749 2.834 1.00 0.00 O ATOM 186 CB ALA A 11 -3.903 6.694 5.373 1.00 0.00 C ATOM 0 H ALA A 11 -4.449 4.399 3.902 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.870 6.969 4.571 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.707 7.765 5.429 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.262 6.340 6.339 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.983 6.170 5.113 1.00 0.00 H new ATOM 192 N LEU A 12 -4.946 6.252 1.902 1.00 0.00 N ATOM 193 CA LEU A 12 -4.508 6.575 0.516 1.00 0.00 C ATOM 194 C LEU A 12 -3.107 6.015 0.333 1.00 0.00 C ATOM 195 O LEU A 12 -2.237 6.646 -0.235 1.00 0.00 O ATOM 196 CB LEU A 12 -4.514 8.092 0.266 1.00 0.00 C ATOM 197 CG LEU A 12 -5.943 8.575 -0.014 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.430 8.037 -1.368 1.00 0.00 C ATOM 199 CD2 LEU A 12 -6.878 8.082 1.097 1.00 0.00 C ATOM 0 H LEU A 12 -5.648 5.514 1.962 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.198 6.131 -0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.109 8.613 1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.869 8.332 -0.579 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.948 9.665 -0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.445 8.387 -1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.772 8.395 -2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.419 6.947 -1.352 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.893 8.426 0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.863 6.993 1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.543 8.477 2.056 1.00 0.00 H new ATOM 211 N GLU A 13 -2.881 4.830 0.834 1.00 0.00 N ATOM 212 CA GLU A 13 -1.535 4.221 0.713 1.00 0.00 C ATOM 213 C GLU A 13 -0.511 5.223 1.232 1.00 0.00 C ATOM 214 O GLU A 13 0.647 5.208 0.870 1.00 0.00 O ATOM 215 CB GLU A 13 -1.262 3.874 -0.745 1.00 0.00 C ATOM 216 CG GLU A 13 0.198 3.429 -0.925 1.00 0.00 C ATOM 217 CD GLU A 13 0.280 2.359 -2.018 1.00 0.00 C ATOM 218 OE1 GLU A 13 -0.234 2.603 -3.096 1.00 0.00 O ATOM 219 OE2 GLU A 13 0.856 1.317 -1.754 1.00 0.00 O ATOM 0 H GLU A 13 -3.574 4.261 1.321 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.473 3.303 1.297 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.934 3.079 -1.068 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.466 4.739 -1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.819 4.284 -1.192 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.586 3.034 0.014 1.00 0.00 H new ATOM 226 N GLU A 14 -0.948 6.101 2.088 1.00 0.00 N ATOM 227 CA GLU A 14 -0.022 7.123 2.650 1.00 0.00 C ATOM 228 C GLU A 14 1.285 6.449 3.082 1.00 0.00 C ATOM 229 O GLU A 14 2.318 6.625 2.467 1.00 0.00 O ATOM 230 CB GLU A 14 -0.683 7.797 3.857 1.00 0.00 C ATOM 231 CG GLU A 14 -0.817 9.303 3.608 1.00 0.00 C ATOM 232 CD GLU A 14 0.576 9.931 3.520 1.00 0.00 C ATOM 233 OE1 GLU A 14 1.538 9.228 3.780 1.00 0.00 O ATOM 234 OE2 GLU A 14 0.655 11.104 3.194 1.00 0.00 O ATOM 0 H GLU A 14 -1.909 6.156 2.424 1.00 0.00 H new ATOM 0 HA GLU A 14 0.198 7.875 1.892 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.666 7.361 4.035 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.089 7.620 4.753 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.368 9.482 2.684 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.386 9.766 4.414 1.00 0.00 H new ATOM 241 N ASP A 15 1.246 5.683 4.137 1.00 0.00 N ATOM 242 CA ASP A 15 2.484 5.001 4.610 1.00 0.00 C ATOM 243 C ASP A 15 2.937 3.979 3.564 1.00 0.00 C ATOM 244 O ASP A 15 2.907 2.786 3.794 1.00 0.00 O ATOM 245 CB ASP A 15 2.199 4.284 5.931 1.00 0.00 C ATOM 246 CG ASP A 15 3.481 3.626 6.442 1.00 0.00 C ATOM 247 OD1 ASP A 15 4.335 4.342 6.938 1.00 0.00 O ATOM 248 OD2 ASP A 15 3.588 2.416 6.330 1.00 0.00 O ATOM 0 H ASP A 15 0.410 5.500 4.692 1.00 0.00 H new ATOM 0 HA ASP A 15 3.270 5.741 4.759 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.823 4.993 6.668 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.423 3.532 5.788 1.00 0.00 H new ATOM 253 N ASP A 16 3.361 4.437 2.420 1.00 0.00 N ATOM 254 CA ASP A 16 3.819 3.498 1.367 1.00 0.00 C ATOM 255 C ASP A 16 5.160 2.891 1.780 1.00 0.00 C ATOM 256 O ASP A 16 6.022 2.643 0.961 1.00 0.00 O ATOM 257 CB ASP A 16 3.970 4.260 0.046 1.00 0.00 C ATOM 258 CG ASP A 16 4.408 5.698 0.331 1.00 0.00 C ATOM 259 OD1 ASP A 16 5.112 5.900 1.306 1.00 0.00 O ATOM 260 OD2 ASP A 16 4.032 6.572 -0.432 1.00 0.00 O ATOM 0 H ASP A 16 3.409 5.425 2.171 1.00 0.00 H new ATOM 0 HA ASP A 16 3.091 2.697 1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.704 3.765 -0.590 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.025 4.258 -0.497 1.00 0.00 H new ATOM 265 N GLU A 17 5.335 2.644 3.047 1.00 0.00 N ATOM 266 CA GLU A 17 6.614 2.047 3.519 1.00 0.00 C ATOM 267 C GLU A 17 6.963 0.851 2.630 1.00 0.00 C ATOM 268 O GLU A 17 8.077 0.712 2.168 1.00 0.00 O ATOM 269 CB GLU A 17 6.455 1.581 4.970 1.00 0.00 C ATOM 270 CG GLU A 17 7.835 1.372 5.598 1.00 0.00 C ATOM 271 CD GLU A 17 8.525 0.178 4.934 1.00 0.00 C ATOM 272 OE1 GLU A 17 8.081 -0.936 5.155 1.00 0.00 O ATOM 273 OE2 GLU A 17 9.485 0.400 4.215 1.00 0.00 O ATOM 0 H GLU A 17 4.647 2.830 3.777 1.00 0.00 H new ATOM 0 HA GLU A 17 7.411 2.789 3.466 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.893 2.321 5.540 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.885 0.653 5.004 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.441 2.270 5.476 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.736 1.198 6.669 1.00 0.00 H new ATOM 280 N GLU A 18 6.012 -0.010 2.386 1.00 0.00 N ATOM 281 CA GLU A 18 6.274 -1.191 1.527 1.00 0.00 C ATOM 282 C GLU A 18 6.109 -0.790 0.059 1.00 0.00 C ATOM 283 O GLU A 18 6.678 -1.396 -0.827 1.00 0.00 O ATOM 284 CB GLU A 18 5.279 -2.306 1.879 1.00 0.00 C ATOM 285 CG GLU A 18 4.036 -1.703 2.541 1.00 0.00 C ATOM 286 CD GLU A 18 3.475 -0.587 1.656 1.00 0.00 C ATOM 287 OE1 GLU A 18 3.222 -0.852 0.492 1.00 0.00 O ATOM 288 OE2 GLU A 18 3.308 0.512 2.158 1.00 0.00 O ATOM 0 H GLU A 18 5.061 0.058 2.749 1.00 0.00 H new ATOM 0 HA GLU A 18 7.289 -1.552 1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.995 -2.850 0.978 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.747 -3.025 2.551 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.281 -2.475 2.693 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.290 -1.308 3.525 1.00 0.00 H new ATOM 295 N GLY A 19 5.334 0.227 -0.205 1.00 0.00 N ATOM 296 CA GLY A 19 5.134 0.665 -1.615 1.00 0.00 C ATOM 297 C GLY A 19 6.446 1.226 -2.169 1.00 0.00 C ATOM 298 O GLY A 19 6.596 1.418 -3.359 1.00 0.00 O ATOM 0 H GLY A 19 4.831 0.773 0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.800 -0.175 -2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.353 1.424 -1.664 1.00 0.00 H new ATOM 302 N GLU A 20 7.396 1.489 -1.315 1.00 0.00 N ATOM 303 CA GLU A 20 8.698 2.036 -1.794 1.00 0.00 C ATOM 304 C GLU A 20 9.256 1.134 -2.896 1.00 0.00 C ATOM 305 O GLU A 20 8.600 0.159 -3.226 1.00 0.00 O ATOM 306 CB GLU A 20 9.688 2.092 -0.628 1.00 0.00 C ATOM 307 CG GLU A 20 9.208 3.112 0.405 1.00 0.00 C ATOM 308 CD GLU A 20 10.346 3.431 1.376 1.00 0.00 C ATOM 309 OE1 GLU A 20 10.526 2.673 2.314 1.00 0.00 O ATOM 310 OE2 GLU A 20 11.017 4.428 1.164 1.00 0.00 O ATOM 311 OXT GLU A 20 10.331 1.431 -3.389 1.00 0.00 O ATOM 0 H GLU A 20 7.328 1.349 -0.307 1.00 0.00 H new ATOM 0 HA GLU A 20 8.547 3.040 -2.190 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.779 1.108 -0.167 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.678 2.366 -0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.876 4.022 -0.094 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.351 2.717 0.950 1.00 0.00 H new TER 318 GLU A 20