USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 150 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+ -171:sc= -2.55! (180deg=-2.68) USER MOD Single : A 1 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.491) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -1.55 F(o=-6.3!,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.470 16.689 0.256 1.00 0.67 N ATOM 2 CA LYS A 1 -0.429 15.343 -0.382 1.00 0.47 C ATOM 3 C LYS A 1 -1.844 14.757 -0.422 1.00 0.39 C ATOM 4 O LYS A 1 -2.672 15.053 0.417 1.00 0.49 O ATOM 5 CB LYS A 1 0.498 14.415 0.422 1.00 0.51 C ATOM 6 CG LYS A 1 1.728 15.198 0.935 1.00 0.67 C ATOM 7 CD LYS A 1 1.451 15.767 2.337 1.00 1.46 C ATOM 8 CE LYS A 1 2.408 16.929 2.624 1.00 1.94 C ATOM 9 NZ LYS A 1 3.789 16.545 2.218 1.00 2.80 N ATOM 0 H1 LYS A 1 0.455 17.152 0.148 1.00 0.67 H new ATOM 0 H2 LYS A 1 -1.203 17.268 -0.202 1.00 0.67 H new ATOM 0 H3 LYS A 1 -0.691 16.587 1.267 1.00 0.67 H new ATOM 0 HA LYS A 1 -0.046 15.434 -1.398 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -0.046 13.987 1.264 1.00 0.51 H new ATOM 0 HB3 LYS A 1 0.823 13.584 -0.203 1.00 0.51 H new ATOM 0 HG2 LYS A 1 2.598 14.542 0.967 1.00 0.67 H new ATOM 0 HG3 LYS A 1 1.965 16.009 0.246 1.00 0.67 H new ATOM 0 HD2 LYS A 1 0.418 16.110 2.403 1.00 1.46 H new ATOM 0 HD3 LYS A 1 1.577 14.987 3.088 1.00 1.46 H new ATOM 0 HE2 LYS A 1 2.091 17.818 2.079 1.00 1.94 H new ATOM 0 HE3 LYS A 1 2.385 17.180 3.685 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 4.476 17.158 2.702 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 3.965 15.554 2.479 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 3.892 16.655 1.189 1.00 2.80 H new ATOM 25 N VAL A 2 -2.128 13.928 -1.390 1.00 0.27 N ATOM 26 CA VAL A 2 -3.489 13.325 -1.481 1.00 0.27 C ATOM 27 C VAL A 2 -3.582 12.142 -0.517 1.00 0.25 C ATOM 28 O VAL A 2 -4.072 11.085 -0.860 1.00 0.33 O ATOM 29 CB VAL A 2 -3.739 12.849 -2.917 1.00 0.39 C ATOM 30 CG1 VAL A 2 -5.234 12.601 -3.136 1.00 1.27 C ATOM 31 CG2 VAL A 2 -3.257 13.921 -3.896 1.00 1.44 C ATOM 0 H VAL A 2 -1.477 13.642 -2.121 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.241 14.067 -1.214 1.00 0.27 H new ATOM 0 HB VAL A 2 -3.194 11.920 -3.085 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -5.401 12.263 -4.159 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -5.582 11.837 -2.440 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -5.785 13.526 -2.965 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.433 13.586 -4.918 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -3.803 14.848 -3.719 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.191 14.094 -3.750 1.00 1.44 H new ATOM 41 N GLY A 3 -3.116 12.324 0.688 1.00 0.21 N ATOM 42 CA GLY A 3 -3.162 11.227 1.705 1.00 0.27 C ATOM 43 C GLY A 3 -4.504 10.521 1.652 1.00 0.28 C ATOM 44 O GLY A 3 -4.604 9.322 1.778 1.00 0.37 O ATOM 0 H GLY A 3 -2.700 13.195 1.018 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.360 10.513 1.518 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -2.998 11.637 2.701 1.00 0.27 H new ATOM 48 N PHE A 4 -5.512 11.292 1.443 1.00 0.22 N ATOM 49 CA PHE A 4 -6.905 10.814 1.340 1.00 0.30 C ATOM 50 C PHE A 4 -7.018 9.384 0.892 1.00 0.28 C ATOM 51 O PHE A 4 -7.502 8.484 1.554 1.00 0.35 O ATOM 52 CB PHE A 4 -7.531 11.609 0.190 1.00 0.34 C ATOM 53 CG PHE A 4 -8.018 12.940 0.674 1.00 0.33 C ATOM 54 CD1 PHE A 4 -7.174 14.049 0.690 1.00 1.38 C ATOM 55 CD2 PHE A 4 -9.333 13.043 1.111 1.00 0.97 C ATOM 56 CE1 PHE A 4 -7.654 15.281 1.150 1.00 1.50 C ATOM 57 CE2 PHE A 4 -9.822 14.270 1.572 1.00 0.91 C ATOM 58 CZ PHE A 4 -8.982 15.392 1.592 1.00 0.57 C ATOM 0 H PHE A 4 -5.422 12.302 1.332 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.366 10.923 2.322 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.797 11.751 -0.603 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.360 11.046 -0.239 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -6.153 13.958 0.349 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -9.977 12.176 1.095 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -7.005 16.144 1.165 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -10.844 14.353 1.912 1.00 0.91 H new ATOM 0 HZ PHE A 4 -9.356 16.341 1.947 1.00 0.57 H new ATOM 68 N PHE A 5 -6.677 9.276 -0.322 1.00 0.25 N ATOM 69 CA PHE A 5 -6.803 8.101 -1.089 1.00 0.29 C ATOM 70 C PHE A 5 -5.528 7.326 -0.948 1.00 0.32 C ATOM 71 O PHE A 5 -5.488 6.114 -1.002 1.00 0.49 O ATOM 72 CB PHE A 5 -7.016 8.662 -2.489 1.00 0.30 C ATOM 73 CG PHE A 5 -6.606 7.667 -3.529 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.253 7.530 -3.790 1.00 0.86 C ATOM 75 CD2 PHE A 5 -7.547 6.902 -4.220 1.00 0.71 C ATOM 76 CE1 PHE A 5 -4.813 6.617 -4.755 1.00 0.95 C ATOM 77 CE2 PHE A 5 -7.118 5.984 -5.188 1.00 0.75 C ATOM 78 CZ PHE A 5 -5.748 5.842 -5.455 1.00 0.60 C ATOM 0 H PHE A 5 -6.275 10.053 -0.847 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.603 7.416 -0.808 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -8.065 8.925 -2.624 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.440 9.579 -2.610 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.536 8.129 -3.248 1.00 0.86 H new ATOM 0 HD2 PHE A 5 -8.600 7.017 -4.010 1.00 0.71 H new ATOM 0 HE1 PHE A 5 -3.758 6.510 -4.959 1.00 0.95 H new ATOM 0 HE2 PHE A 5 -7.840 5.388 -5.727 1.00 0.75 H new ATOM 0 HZ PHE A 5 -5.414 5.135 -6.200 1.00 0.60 H new ATOM 88 N LYS A 6 -4.486 8.046 -0.726 1.00 0.26 N ATOM 89 CA LYS A 6 -3.189 7.382 -0.528 1.00 0.28 C ATOM 90 C LYS A 6 -3.311 6.621 0.786 1.00 0.26 C ATOM 91 O LYS A 6 -2.499 5.781 1.122 1.00 0.31 O ATOM 92 CB LYS A 6 -2.065 8.439 -0.484 1.00 0.32 C ATOM 93 CG LYS A 6 -1.156 8.302 -1.713 1.00 0.41 C ATOM 94 CD LYS A 6 -0.187 9.487 -1.776 1.00 0.42 C ATOM 95 CE LYS A 6 0.760 9.457 -0.570 1.00 1.18 C ATOM 96 NZ LYS A 6 1.976 10.261 -0.878 1.00 1.84 N ATOM 0 H LYS A 6 -4.474 9.065 -0.673 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.938 6.699 -1.339 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.498 9.439 -0.453 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.478 8.318 0.426 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.598 7.367 -1.662 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.759 8.265 -2.620 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.388 9.448 -2.701 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -0.745 10.423 -1.787 1.00 0.42 H new ATOM 0 HE2 LYS A 6 0.258 9.858 0.311 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.039 8.429 -0.338 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 2.620 10.243 -0.062 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 2.457 9.859 -1.708 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 1.701 11.243 -1.080 1.00 1.84 H new ATOM 110 N ARG A 7 -4.362 6.902 1.519 1.00 0.23 N ATOM 111 CA ARG A 7 -4.602 6.194 2.803 1.00 0.22 C ATOM 112 C ARG A 7 -5.590 5.059 2.534 1.00 0.17 C ATOM 113 O ARG A 7 -5.724 4.131 3.307 1.00 0.15 O ATOM 114 CB ARG A 7 -5.203 7.184 3.823 1.00 0.25 C ATOM 115 CG ARG A 7 -4.108 7.742 4.746 1.00 0.75 C ATOM 116 CD ARG A 7 -4.748 8.576 5.862 1.00 0.27 C ATOM 117 NE ARG A 7 -5.226 9.890 5.315 1.00 0.84 N ATOM 118 CZ ARG A 7 -4.406 10.751 4.775 1.00 1.47 C ATOM 119 NH1 ARG A 7 -3.116 10.557 4.822 1.00 1.42 N ATOM 120 NH2 ARG A 7 -4.878 11.836 4.223 1.00 2.18 N ATOM 0 H ARG A 7 -5.066 7.599 1.275 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.672 5.794 3.207 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.695 8.002 3.297 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.967 6.683 4.418 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.530 6.924 5.176 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.414 8.356 4.173 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -5.583 8.030 6.301 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.025 8.747 6.659 1.00 0.27 H new ATOM 0 HE ARG A 7 -6.219 10.117 5.367 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.741 9.728 5.283 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.483 11.235 4.398 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -5.883 12.008 4.215 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -4.241 12.511 3.800 1.00 2.18 H new ATOM 134 N ASN A 8 -6.277 5.139 1.434 1.00 0.18 N ATOM 135 CA ASN A 8 -7.268 4.079 1.083 1.00 0.17 C ATOM 136 C ASN A 8 -6.566 2.959 0.311 1.00 0.15 C ATOM 137 O ASN A 8 -7.188 2.010 -0.126 1.00 0.15 O ATOM 138 CB ASN A 8 -8.369 4.683 0.209 1.00 0.20 C ATOM 139 CG ASN A 8 -8.981 5.893 0.918 1.00 0.21 C ATOM 140 OD1 ASN A 8 -8.550 6.224 2.105 1.00 0.48 O flip ATOM 141 ND2 ASN A 8 -9.861 6.541 0.389 1.00 0.53 N flip ATOM 0 H ASN A 8 -6.197 5.896 0.755 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.705 3.674 1.996 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -7.958 4.983 -0.755 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -9.139 3.938 0.010 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.198 6.282 -0.538 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -10.264 7.344 0.872 1.00 0.53 H new ATOM 148 N ARG A 9 -5.276 3.059 0.138 1.00 0.16 N ATOM 149 CA ARG A 9 -4.543 1.997 -0.607 1.00 0.17 C ATOM 150 C ARG A 9 -4.548 0.697 0.234 1.00 0.16 C ATOM 151 O ARG A 9 -4.160 0.744 1.382 1.00 0.20 O ATOM 152 CB ARG A 9 -3.091 2.452 -0.818 1.00 0.22 C ATOM 153 CG ARG A 9 -2.341 1.456 -1.724 1.00 0.31 C ATOM 154 CD ARG A 9 -2.651 1.739 -3.206 1.00 0.88 C ATOM 155 NE ARG A 9 -1.501 2.462 -3.819 1.00 1.07 N ATOM 156 CZ ARG A 9 -1.402 2.547 -5.117 1.00 1.73 C ATOM 157 NH1 ARG A 9 -2.312 2.002 -5.878 1.00 2.25 N ATOM 158 NH2 ARG A 9 -0.393 3.176 -5.654 1.00 2.08 N ATOM 0 H ARG A 9 -4.700 3.828 0.479 1.00 0.16 H new ATOM 0 HA ARG A 9 -5.021 1.817 -1.570 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -3.076 3.445 -1.268 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.585 2.531 0.144 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -1.268 1.533 -1.549 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.632 0.436 -1.473 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -2.833 0.804 -3.737 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -3.559 2.336 -3.292 1.00 0.88 H new ATOM 0 HE ARG A 9 -0.792 2.890 -3.224 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -3.100 1.510 -5.458 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -2.235 2.068 -6.893 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.318 3.601 -5.059 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -0.315 3.243 -6.669 1.00 2.08 H new ATOM 172 N PRO A 10 -4.963 -0.432 -0.331 1.00 0.16 N ATOM 173 CA PRO A 10 -4.971 -1.700 0.432 1.00 0.17 C ATOM 174 C PRO A 10 -3.559 -1.973 0.989 1.00 0.17 C ATOM 175 O PRO A 10 -2.658 -2.202 0.209 1.00 0.20 O ATOM 176 CB PRO A 10 -5.380 -2.783 -0.601 1.00 0.21 C ATOM 177 CG PRO A 10 -5.736 -2.055 -1.928 1.00 0.24 C ATOM 178 CD PRO A 10 -5.441 -0.552 -1.730 1.00 0.23 C ATOM 0 HA PRO A 10 -5.653 -1.681 1.282 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -4.565 -3.489 -0.758 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -6.233 -3.356 -0.238 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -5.148 -2.455 -2.754 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -6.785 -2.209 -2.180 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -4.687 -0.202 -2.435 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.335 0.050 -1.894 1.00 0.23 H new ATOM 186 N PRO A 11 -3.388 -1.946 2.306 1.00 0.16 N ATOM 187 CA PRO A 11 -2.066 -2.214 2.918 1.00 0.21 C ATOM 188 C PRO A 11 -1.518 -3.590 2.527 1.00 0.22 C ATOM 189 O PRO A 11 -0.857 -4.247 3.306 1.00 0.26 O ATOM 190 CB PRO A 11 -2.323 -2.134 4.437 1.00 0.25 C ATOM 191 CG PRO A 11 -3.728 -1.525 4.642 1.00 0.20 C ATOM 192 CD PRO A 11 -4.456 -1.625 3.292 1.00 0.15 C ATOM 0 HA PRO A 11 -1.314 -1.501 2.579 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -2.266 -3.125 4.888 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -1.565 -1.519 4.922 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -4.274 -2.064 5.416 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -3.656 -0.487 4.967 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -5.222 -2.401 3.312 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -4.956 -0.689 3.042 1.00 0.15 H new ATOM 200 N LEU A 12 -1.734 -4.003 1.317 1.00 0.21 N ATOM 201 CA LEU A 12 -1.175 -5.293 0.857 1.00 0.25 C ATOM 202 C LEU A 12 0.220 -4.994 0.375 1.00 0.25 C ATOM 203 O LEU A 12 0.950 -5.818 -0.139 1.00 0.35 O ATOM 204 CB LEU A 12 -2.039 -5.905 -0.255 1.00 0.27 C ATOM 205 CG LEU A 12 -3.183 -6.723 0.357 1.00 0.36 C ATOM 206 CD1 LEU A 12 -3.927 -5.882 1.403 1.00 0.45 C ATOM 207 CD2 LEU A 12 -4.156 -7.136 -0.751 1.00 0.55 C ATOM 0 H LEU A 12 -2.280 -3.496 0.620 1.00 0.21 H new ATOM 0 HA LEU A 12 -1.159 -6.029 1.661 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -2.444 -5.115 -0.888 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -1.427 -6.542 -0.893 1.00 0.27 H new ATOM 0 HG LEU A 12 -2.774 -7.611 0.839 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -4.738 -6.470 1.833 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -3.235 -5.587 2.192 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -4.337 -4.991 0.928 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -4.971 -7.718 -0.321 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -4.560 -6.245 -1.231 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -3.630 -7.740 -1.491 1.00 0.55 H new ATOM 219 N GLU A 13 0.577 -3.794 0.636 1.00 0.25 N ATOM 220 CA GLU A 13 1.907 -3.260 0.345 1.00 0.28 C ATOM 221 C GLU A 13 2.555 -3.176 1.719 1.00 0.26 C ATOM 222 O GLU A 13 3.759 -3.158 1.881 1.00 0.25 O ATOM 223 CB GLU A 13 1.731 -1.872 -0.273 1.00 0.33 C ATOM 224 CG GLU A 13 1.679 -1.983 -1.808 1.00 0.52 C ATOM 225 CD GLU A 13 0.958 -0.770 -2.407 1.00 0.68 C ATOM 226 OE1 GLU A 13 0.549 0.091 -1.645 1.00 1.33 O ATOM 227 OE2 GLU A 13 0.825 -0.725 -3.618 1.00 1.29 O ATOM 0 H GLU A 13 -0.046 -3.114 1.071 1.00 0.25 H new ATOM 0 HA GLU A 13 2.502 -3.854 -0.349 1.00 0.28 H new ATOM 0 HB2 GLU A 13 0.815 -1.413 0.098 1.00 0.33 H new ATOM 0 HB3 GLU A 13 2.555 -1.225 0.026 1.00 0.33 H new ATOM 0 HG2 GLU A 13 2.691 -2.047 -2.209 1.00 0.52 H new ATOM 0 HG3 GLU A 13 1.163 -2.899 -2.096 1.00 0.52 H new ATOM 234 N GLU A 14 1.693 -3.192 2.711 1.00 0.31 N ATOM 235 CA GLU A 14 2.081 -3.185 4.122 1.00 0.36 C ATOM 236 C GLU A 14 3.421 -2.476 4.364 1.00 0.31 C ATOM 237 O GLU A 14 4.158 -2.812 5.267 1.00 0.30 O ATOM 238 CB GLU A 14 2.064 -4.658 4.566 1.00 0.47 C ATOM 239 CG GLU A 14 3.447 -5.343 4.401 1.00 1.42 C ATOM 240 CD GLU A 14 4.213 -5.334 5.731 1.00 2.33 C ATOM 241 OE1 GLU A 14 3.660 -5.801 6.713 1.00 2.99 O ATOM 242 OE2 GLU A 14 5.338 -4.862 5.741 1.00 2.94 O ATOM 0 H GLU A 14 0.683 -3.211 2.568 1.00 0.31 H new ATOM 0 HA GLU A 14 1.386 -2.602 4.726 1.00 0.36 H new ATOM 0 HB2 GLU A 14 1.755 -4.716 5.610 1.00 0.47 H new ATOM 0 HB3 GLU A 14 1.321 -5.202 3.983 1.00 0.47 H new ATOM 0 HG2 GLU A 14 3.313 -6.369 4.059 1.00 1.42 H new ATOM 0 HG3 GLU A 14 4.027 -4.825 3.637 1.00 1.42 H new ATOM 249 N ASP A 15 3.722 -1.462 3.598 1.00 0.36 N ATOM 250 CA ASP A 15 4.993 -0.719 3.836 1.00 0.46 C ATOM 251 C ASP A 15 4.929 0.643 3.211 1.00 0.57 C ATOM 252 O ASP A 15 5.894 1.138 2.657 1.00 0.88 O ATOM 253 CB ASP A 15 6.184 -1.472 3.268 1.00 0.54 C ATOM 254 CG ASP A 15 7.370 -1.447 4.245 1.00 0.81 C ATOM 255 OD1 ASP A 15 7.359 -2.233 5.178 1.00 1.65 O ATOM 256 OD2 ASP A 15 8.264 -0.642 4.041 1.00 1.16 O ATOM 0 H ASP A 15 3.150 -1.119 2.826 1.00 0.36 H new ATOM 0 HA ASP A 15 5.119 -0.622 4.914 1.00 0.46 H new ATOM 0 HB2 ASP A 15 5.901 -2.504 3.061 1.00 0.54 H new ATOM 0 HB3 ASP A 15 6.481 -1.026 2.319 1.00 0.54 H new ATOM 261 N ASP A 16 3.820 1.255 3.262 1.00 0.46 N ATOM 262 CA ASP A 16 3.730 2.566 2.624 1.00 0.60 C ATOM 263 C ASP A 16 4.129 2.372 1.178 1.00 0.77 C ATOM 264 O ASP A 16 5.019 3.014 0.668 1.00 0.82 O ATOM 265 CB ASP A 16 4.649 3.579 3.320 1.00 0.62 C ATOM 266 CG ASP A 16 4.192 5.002 2.985 1.00 0.84 C ATOM 267 OD1 ASP A 16 4.015 5.285 1.813 1.00 1.51 O ATOM 268 OD2 ASP A 16 4.029 5.782 3.908 1.00 1.29 O ATOM 0 H ASP A 16 2.970 0.915 3.713 1.00 0.46 H new ATOM 0 HA ASP A 16 2.719 2.966 2.696 1.00 0.60 H new ATOM 0 HB2 ASP A 16 4.627 3.424 4.399 1.00 0.62 H new ATOM 0 HB3 ASP A 16 5.680 3.432 2.997 1.00 0.62 H new ATOM 273 N GLU A 17 3.461 1.438 0.559 1.00 0.96 N ATOM 274 CA GLU A 17 3.709 1.061 -0.853 1.00 1.28 C ATOM 275 C GLU A 17 4.763 -0.049 -0.940 1.00 1.40 C ATOM 276 O GLU A 17 5.286 -0.271 -2.010 1.00 1.56 O ATOM 277 CB GLU A 17 4.146 2.258 -1.723 1.00 1.58 C ATOM 278 CG GLU A 17 3.167 3.438 -1.550 1.00 2.01 C ATOM 279 CD GLU A 17 3.204 4.332 -2.794 1.00 2.65 C ATOM 280 OE1 GLU A 17 2.772 3.876 -3.841 1.00 3.00 O ATOM 281 OE2 GLU A 17 3.664 5.456 -2.680 1.00 3.37 O ATOM 0 H GLU A 17 2.718 0.898 1.002 1.00 0.96 H new ATOM 0 HA GLU A 17 2.759 0.699 -1.246 1.00 1.28 H new ATOM 0 HB2 GLU A 17 5.153 2.569 -1.444 1.00 1.58 H new ATOM 0 HB3 GLU A 17 4.183 1.959 -2.771 1.00 1.58 H new ATOM 0 HG2 GLU A 17 2.156 3.063 -1.391 1.00 2.01 H new ATOM 0 HG3 GLU A 17 3.435 4.018 -0.667 1.00 2.01 H new ATOM 288 N GLU A 18 5.102 -0.761 0.146 1.00 1.72 N ATOM 289 CA GLU A 18 6.139 -1.845 -0.006 1.00 2.04 C ATOM 290 C GLU A 18 7.524 -1.195 0.010 1.00 2.18 C ATOM 291 O GLU A 18 8.507 -1.786 -0.394 1.00 2.34 O ATOM 292 CB GLU A 18 5.926 -2.627 -1.327 1.00 2.61 C ATOM 293 CG GLU A 18 6.306 -4.102 -1.141 1.00 3.01 C ATOM 294 CD GLU A 18 6.051 -4.863 -2.443 1.00 3.74 C ATOM 295 OE1 GLU A 18 6.671 -4.522 -3.437 1.00 4.30 O ATOM 296 OE2 GLU A 18 5.239 -5.774 -2.425 1.00 4.16 O ATOM 0 H GLU A 18 4.718 -0.637 1.083 1.00 1.72 H new ATOM 0 HA GLU A 18 6.050 -2.555 0.817 1.00 2.04 H new ATOM 0 HB2 GLU A 18 4.885 -2.550 -1.639 1.00 2.61 H new ATOM 0 HB3 GLU A 18 6.530 -2.186 -2.120 1.00 2.61 H new ATOM 0 HG2 GLU A 18 7.355 -4.185 -0.858 1.00 3.01 H new ATOM 0 HG3 GLU A 18 5.722 -4.540 -0.331 1.00 3.01 H new ATOM 303 N GLY A 19 7.605 0.024 0.479 1.00 2.51 N ATOM 304 CA GLY A 19 8.922 0.722 0.526 1.00 3.05 C ATOM 305 C GLY A 19 8.698 2.234 0.562 1.00 3.68 C ATOM 306 O GLY A 19 7.914 2.773 -0.193 1.00 4.25 O ATOM 0 H GLY A 19 6.815 0.565 0.831 1.00 2.51 H new ATOM 0 HA2 GLY A 19 9.482 0.406 1.406 1.00 3.05 H new ATOM 0 HA3 GLY A 19 9.519 0.453 -0.345 1.00 3.05 H new