USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -138:sc= -0.0868 (180deg=-1.88!) USER MOD Single : A 8 ASN : amide:sc= -0.824 X(o=-0.82,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.510 14.092 -2.834 1.00 0.67 N ATOM 2 CA LYS A 1 -0.195 15.101 -1.995 1.00 0.47 C ATOM 3 C LYS A 1 -1.687 14.767 -1.942 1.00 0.39 C ATOM 4 O LYS A 1 -2.529 15.595 -2.233 1.00 0.49 O ATOM 5 CB LYS A 1 -0.003 16.494 -2.600 1.00 0.51 C ATOM 6 CG LYS A 1 -0.397 17.558 -1.573 1.00 0.67 C ATOM 7 CD LYS A 1 -0.578 18.907 -2.275 1.00 1.46 C ATOM 8 CE LYS A 1 0.717 19.292 -2.996 1.00 1.94 C ATOM 9 NZ LYS A 1 0.686 20.745 -3.328 1.00 2.80 N ATOM 0 H1 LYS A 1 1.524 14.319 -2.870 1.00 0.67 H new ATOM 0 H2 LYS A 1 0.381 13.146 -2.421 1.00 0.67 H new ATOM 0 H3 LYS A 1 0.117 14.106 -3.797 1.00 0.67 H new ATOM 0 HA LYS A 1 0.216 15.085 -0.986 1.00 0.47 H new ATOM 0 HB2 LYS A 1 1.036 16.631 -2.900 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -0.611 16.598 -3.499 1.00 0.51 H new ATOM 0 HG2 LYS A 1 -1.321 17.270 -1.072 1.00 0.67 H new ATOM 0 HG3 LYS A 1 0.371 17.637 -0.803 1.00 0.67 H new ATOM 0 HD2 LYS A 1 -1.400 18.849 -2.989 1.00 1.46 H new ATOM 0 HD3 LYS A 1 -0.842 19.674 -1.547 1.00 1.46 H new ATOM 0 HE2 LYS A 1 1.577 19.070 -2.365 1.00 1.94 H new ATOM 0 HE3 LYS A 1 0.829 18.702 -3.906 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 1.565 21.008 -3.818 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 -0.127 20.943 -3.946 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 0.598 21.299 -2.452 1.00 2.80 H new ATOM 25 N VAL A 2 -2.024 13.559 -1.576 1.00 0.27 N ATOM 26 CA VAL A 2 -3.463 13.170 -1.504 1.00 0.27 C ATOM 27 C VAL A 2 -3.634 12.044 -0.483 1.00 0.25 C ATOM 28 O VAL A 2 -4.234 11.027 -0.769 1.00 0.33 O ATOM 29 CB VAL A 2 -3.932 12.685 -2.880 1.00 0.39 C ATOM 30 CG1 VAL A 2 -3.975 13.861 -3.858 1.00 1.27 C ATOM 31 CG2 VAL A 2 -2.958 11.626 -3.403 1.00 1.44 C ATOM 0 H VAL A 2 -1.364 12.824 -1.323 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.058 14.032 -1.201 1.00 0.27 H new ATOM 0 HB VAL A 2 -4.930 12.256 -2.790 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.309 13.510 -4.834 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -4.667 14.617 -3.488 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -2.979 14.295 -3.950 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.289 11.279 -4.382 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -1.962 12.059 -3.489 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.929 10.785 -2.711 1.00 1.44 H new ATOM 41 N GLY A 3 -3.110 12.229 0.706 1.00 0.21 N ATOM 42 CA GLY A 3 -3.222 11.187 1.778 1.00 0.27 C ATOM 43 C GLY A 3 -4.578 10.512 1.726 1.00 0.28 C ATOM 44 O GLY A 3 -4.718 9.333 1.952 1.00 0.37 O ATOM 0 H GLY A 3 -2.602 13.069 0.983 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.435 10.444 1.654 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.075 11.646 2.756 1.00 0.27 H new ATOM 48 N PHE A 4 -5.555 11.283 1.406 1.00 0.22 N ATOM 49 CA PHE A 4 -6.950 10.818 1.286 1.00 0.30 C ATOM 50 C PHE A 4 -7.054 9.386 0.851 1.00 0.28 C ATOM 51 O PHE A 4 -7.553 8.493 1.510 1.00 0.35 O ATOM 52 CB PHE A 4 -7.559 11.603 0.117 1.00 0.34 C ATOM 53 CG PHE A 4 -8.071 12.926 0.590 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.348 12.978 1.133 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.292 14.078 0.488 1.00 1.38 C ATOM 56 CE1 PHE A 4 -9.866 14.196 1.587 1.00 0.91 C ATOM 57 CE2 PHE A 4 -7.803 15.302 0.940 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.092 15.361 1.491 1.00 0.57 C ATOM 0 H PHE A 4 -5.438 12.277 1.211 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.429 10.946 2.257 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.809 11.752 -0.659 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.371 11.030 -0.331 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.941 12.078 1.205 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.300 14.027 0.063 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.859 14.238 2.010 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.206 16.199 0.864 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.488 16.303 1.841 1.00 0.57 H new ATOM 68 N PHE A 5 -6.683 9.266 -0.354 1.00 0.25 N ATOM 69 CA PHE A 5 -6.790 8.081 -1.109 1.00 0.29 C ATOM 70 C PHE A 5 -5.499 7.329 -0.957 1.00 0.32 C ATOM 71 O PHE A 5 -5.438 6.117 -1.006 1.00 0.49 O ATOM 72 CB PHE A 5 -7.014 8.624 -2.511 1.00 0.30 C ATOM 73 CG PHE A 5 -6.617 7.613 -3.539 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.268 7.469 -3.809 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.567 6.841 -4.208 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.838 6.540 -4.763 1.00 0.75 C ATOM 77 CE2 PHE A 5 -7.149 5.908 -5.165 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.782 5.756 -5.443 1.00 0.60 C ATOM 0 H PHE A 5 -6.270 10.037 -0.879 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.578 7.384 -0.824 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -8.063 8.889 -2.640 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.435 9.537 -2.649 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.545 8.075 -3.283 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.618 6.962 -3.989 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.785 6.427 -4.975 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.878 5.306 -5.688 1.00 0.95 H new ATOM 0 HZ PHE A 5 -5.457 5.036 -6.180 1.00 0.60 H new ATOM 88 N LYS A 6 -4.469 8.066 -0.724 1.00 0.26 N ATOM 89 CA LYS A 6 -3.161 7.427 -0.507 1.00 0.28 C ATOM 90 C LYS A 6 -3.287 6.690 0.823 1.00 0.26 C ATOM 91 O LYS A 6 -2.467 5.874 1.190 1.00 0.31 O ATOM 92 CB LYS A 6 -2.058 8.513 -0.459 1.00 0.32 C ATOM 93 CG LYS A 6 -1.143 8.451 -1.710 1.00 0.41 C ATOM 94 CD LYS A 6 0.047 7.501 -1.480 1.00 0.42 C ATOM 95 CE LYS A 6 -0.420 6.043 -1.504 1.00 1.18 C ATOM 96 NZ LYS A 6 0.766 5.148 -1.624 1.00 1.84 N ATOM 0 H LYS A 6 -4.475 9.085 -0.674 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.887 6.737 -1.305 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.519 9.498 -0.393 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.456 8.382 0.440 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.721 8.114 -2.571 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.775 9.450 -1.945 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.802 7.660 -2.250 1.00 0.42 H new ATOM 0 HD3 LYS A 6 0.518 7.723 -0.522 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -0.974 5.812 -0.594 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -1.099 5.880 -2.341 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 0.557 4.383 -2.297 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 1.582 5.696 -1.965 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 0.988 4.739 -0.694 1.00 1.84 H new ATOM 110 N ARG A 7 -4.351 6.974 1.535 1.00 0.23 N ATOM 111 CA ARG A 7 -4.601 6.306 2.829 1.00 0.22 C ATOM 112 C ARG A 7 -5.540 5.130 2.582 1.00 0.17 C ATOM 113 O ARG A 7 -5.630 4.205 3.366 1.00 0.15 O ATOM 114 CB ARG A 7 -5.271 7.310 3.769 1.00 0.25 C ATOM 115 CG ARG A 7 -4.214 8.227 4.418 1.00 0.75 C ATOM 116 CD ARG A 7 -3.600 7.555 5.657 1.00 0.27 C ATOM 117 NE ARG A 7 -4.678 7.051 6.574 1.00 0.84 N ATOM 118 CZ ARG A 7 -5.608 7.842 7.045 1.00 1.47 C ATOM 119 NH1 ARG A 7 -5.523 9.135 6.891 1.00 1.42 N ATOM 120 NH2 ARG A 7 -6.600 7.337 7.727 1.00 2.18 N ATOM 0 H ARG A 7 -5.062 7.652 1.261 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.671 5.952 3.274 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.992 7.911 3.215 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.826 6.779 4.543 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.430 8.455 3.696 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -4.672 9.175 4.701 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.961 6.728 5.349 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -2.967 8.267 6.187 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.685 6.065 6.837 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -4.726 9.539 6.399 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -6.254 9.742 7.262 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -6.647 6.331 7.890 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -7.328 7.948 8.097 1.00 2.18 H new ATOM 134 N ASN A 8 -6.239 5.173 1.489 1.00 0.18 N ATOM 135 CA ASN A 8 -7.190 4.072 1.151 1.00 0.17 C ATOM 136 C ASN A 8 -6.457 2.989 0.358 1.00 0.15 C ATOM 137 O ASN A 8 -7.033 1.987 -0.021 1.00 0.15 O ATOM 138 CB ASN A 8 -8.335 4.633 0.305 1.00 0.20 C ATOM 139 CG ASN A 8 -9.086 5.700 1.104 1.00 0.21 C ATOM 140 OD1 ASN A 8 -9.233 5.586 2.304 1.00 0.48 O ATOM 141 ND2 ASN A 8 -9.570 6.742 0.484 1.00 0.53 N ATOM 0 H ASN A 8 -6.196 5.929 0.805 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.590 3.642 2.069 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -7.943 5.063 -0.617 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -9.016 3.832 0.019 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.071 7.460 1.008 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -9.447 6.838 -0.524 1.00 0.53 H new ATOM 148 N ARG A 9 -5.191 3.179 0.104 1.00 0.16 N ATOM 149 CA ARG A 9 -4.426 2.158 -0.665 1.00 0.17 C ATOM 150 C ARG A 9 -4.661 0.769 -0.025 1.00 0.16 C ATOM 151 O ARG A 9 -4.471 0.633 1.166 1.00 0.20 O ATOM 152 CB ARG A 9 -2.933 2.499 -0.591 1.00 0.22 C ATOM 153 CG ARG A 9 -2.130 1.512 -1.452 1.00 0.31 C ATOM 154 CD ARG A 9 -0.635 1.913 -1.483 1.00 0.88 C ATOM 155 NE ARG A 9 -0.116 1.863 -2.889 1.00 1.07 N ATOM 156 CZ ARG A 9 -0.362 0.842 -3.671 1.00 1.73 C ATOM 157 NH1 ARG A 9 -0.993 -0.204 -3.215 1.00 2.25 N ATOM 158 NH2 ARG A 9 0.051 0.861 -4.909 1.00 2.08 N ATOM 0 H ARG A 9 -4.654 3.996 0.395 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.754 2.147 -1.705 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.766 3.518 -0.939 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.591 2.455 0.443 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -2.234 0.503 -1.052 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.530 1.496 -2.466 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.512 2.917 -1.077 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -0.057 1.240 -0.850 1.00 0.88 H new ATOM 0 HE ARG A 9 0.440 2.641 -3.244 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -1.299 -0.231 -2.242 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -1.181 -0.995 -3.831 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.563 1.669 -5.263 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -0.138 0.068 -5.522 1.00 2.08 H new ATOM 172 N PRO A 10 -5.058 -0.237 -0.797 1.00 0.16 N ATOM 173 CA PRO A 10 -5.284 -1.576 -0.219 1.00 0.17 C ATOM 174 C PRO A 10 -3.990 -2.060 0.462 1.00 0.17 C ATOM 175 O PRO A 10 -2.934 -1.874 -0.102 1.00 0.20 O ATOM 176 CB PRO A 10 -5.656 -2.478 -1.424 1.00 0.21 C ATOM 177 CG PRO A 10 -5.675 -1.578 -2.694 1.00 0.24 C ATOM 178 CD PRO A 10 -5.305 -0.144 -2.255 1.00 0.23 C ATOM 0 HA PRO A 10 -6.068 -1.588 0.538 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -4.932 -3.285 -1.537 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -6.630 -2.943 -1.269 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -4.966 -1.947 -3.435 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -6.660 -1.594 -3.160 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -4.421 0.214 -2.782 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.112 0.556 -2.474 1.00 0.23 H new ATOM 186 N PRO A 11 -4.100 -2.665 1.641 1.00 0.16 N ATOM 187 CA PRO A 11 -2.921 -3.196 2.366 1.00 0.21 C ATOM 188 C PRO A 11 -2.071 -4.130 1.492 1.00 0.22 C ATOM 189 O PRO A 11 -1.597 -5.152 1.948 1.00 0.26 O ATOM 190 CB PRO A 11 -3.528 -3.970 3.552 1.00 0.25 C ATOM 191 CG PRO A 11 -5.009 -3.551 3.682 1.00 0.20 C ATOM 192 CD PRO A 11 -5.386 -2.846 2.369 1.00 0.15 C ATOM 0 HA PRO A 11 -2.246 -2.397 2.672 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -3.448 -5.045 3.388 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -2.986 -3.747 4.471 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -5.644 -4.421 3.850 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -5.149 -2.885 4.533 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -6.087 -3.445 1.788 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -5.868 -1.888 2.561 1.00 0.15 H new ATOM 200 N LEU A 12 -1.838 -3.778 0.267 1.00 0.21 N ATOM 201 CA LEU A 12 -0.987 -4.623 -0.601 1.00 0.25 C ATOM 202 C LEU A 12 0.439 -4.260 -0.298 1.00 0.25 C ATOM 203 O LEU A 12 1.395 -4.783 -0.834 1.00 0.35 O ATOM 204 CB LEU A 12 -1.318 -4.406 -2.085 1.00 0.27 C ATOM 205 CG LEU A 12 -0.799 -5.592 -2.925 1.00 0.36 C ATOM 206 CD1 LEU A 12 -1.833 -6.725 -2.933 1.00 0.45 C ATOM 207 CD2 LEU A 12 -0.553 -5.135 -4.368 1.00 0.55 C ATOM 0 H LEU A 12 -2.203 -2.934 -0.174 1.00 0.21 H new ATOM 0 HA LEU A 12 -1.163 -5.680 -0.403 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -2.396 -4.304 -2.214 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -0.866 -3.478 -2.434 1.00 0.27 H new ATOM 0 HG LEU A 12 0.131 -5.951 -2.485 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -1.457 -7.557 -3.529 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -2.012 -7.062 -1.912 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -2.766 -6.363 -3.364 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -0.187 -5.975 -4.958 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -1.485 -4.769 -4.798 1.00 0.55 H new ATOM 0 HD23 LEU A 12 0.188 -4.336 -4.375 1.00 0.55 H new ATOM 219 N GLU A 13 0.538 -3.410 0.647 1.00 0.25 N ATOM 220 CA GLU A 13 1.824 -2.968 1.189 1.00 0.28 C ATOM 221 C GLU A 13 1.944 -3.778 2.467 1.00 0.26 C ATOM 222 O GLU A 13 3.012 -4.074 2.960 1.00 0.25 O ATOM 223 CB GLU A 13 1.765 -1.464 1.496 1.00 0.33 C ATOM 224 CG GLU A 13 0.313 -1.008 1.669 1.00 0.52 C ATOM 225 CD GLU A 13 0.285 0.463 2.086 1.00 0.68 C ATOM 226 OE1 GLU A 13 0.803 1.280 1.342 1.00 1.29 O ATOM 227 OE2 GLU A 13 -0.253 0.748 3.143 1.00 1.33 O ATOM 0 H GLU A 13 -0.269 -2.975 1.095 1.00 0.25 H new ATOM 0 HA GLU A 13 2.667 -3.112 0.513 1.00 0.28 H new ATOM 0 HB2 GLU A 13 2.330 -1.250 2.403 1.00 0.33 H new ATOM 0 HB3 GLU A 13 2.235 -0.903 0.688 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -0.235 -1.143 0.736 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -0.184 -1.620 2.422 1.00 0.52 H new ATOM 234 N GLU A 14 0.793 -4.185 2.952 1.00 0.31 N ATOM 235 CA GLU A 14 0.695 -5.031 4.141 1.00 0.36 C ATOM 236 C GLU A 14 1.766 -4.666 5.180 1.00 0.31 C ATOM 237 O GLU A 14 2.123 -5.457 6.028 1.00 0.30 O ATOM 238 CB GLU A 14 0.767 -6.486 3.634 1.00 0.47 C ATOM 239 CG GLU A 14 2.162 -7.107 3.840 1.00 1.42 C ATOM 240 CD GLU A 14 2.337 -8.304 2.901 1.00 2.33 C ATOM 241 OE1 GLU A 14 1.661 -9.297 3.106 1.00 2.94 O ATOM 242 OE2 GLU A 14 3.145 -8.204 1.992 1.00 2.99 O ATOM 0 H GLU A 14 -0.108 -3.944 2.540 1.00 0.31 H new ATOM 0 HA GLU A 14 -0.242 -4.884 4.679 1.00 0.36 H new ATOM 0 HB2 GLU A 14 0.023 -7.088 4.156 1.00 0.47 H new ATOM 0 HB3 GLU A 14 0.512 -6.513 2.574 1.00 0.47 H new ATOM 0 HG2 GLU A 14 2.934 -6.363 3.645 1.00 1.42 H new ATOM 0 HG3 GLU A 14 2.280 -7.425 4.876 1.00 1.42 H new ATOM 249 N ASP A 15 2.246 -3.447 5.150 1.00 0.36 N ATOM 250 CA ASP A 15 3.250 -3.025 6.165 1.00 0.46 C ATOM 251 C ASP A 15 3.312 -1.525 6.245 1.00 0.57 C ATOM 252 O ASP A 15 4.372 -0.935 6.347 1.00 0.88 O ATOM 253 CB ASP A 15 4.632 -3.557 5.827 1.00 0.54 C ATOM 254 CG ASP A 15 5.379 -3.985 7.100 1.00 0.81 C ATOM 255 OD1 ASP A 15 5.081 -5.054 7.606 1.00 1.65 O ATOM 256 OD2 ASP A 15 6.235 -3.235 7.539 1.00 1.16 O ATOM 0 H ASP A 15 1.986 -2.733 4.470 1.00 0.36 H new ATOM 0 HA ASP A 15 2.938 -3.436 7.125 1.00 0.46 H new ATOM 0 HB2 ASP A 15 4.544 -4.406 5.149 1.00 0.54 H new ATOM 0 HB3 ASP A 15 5.204 -2.790 5.305 1.00 0.54 H new ATOM 261 N ASP A 16 2.211 -0.895 6.183 1.00 0.46 N ATOM 262 CA ASP A 16 2.241 0.566 6.227 1.00 0.60 C ATOM 263 C ASP A 16 3.181 1.038 5.139 1.00 0.77 C ATOM 264 O ASP A 16 4.087 1.806 5.372 1.00 0.82 O ATOM 265 CB ASP A 16 2.686 1.063 7.611 1.00 0.62 C ATOM 266 CG ASP A 16 1.481 1.119 8.556 1.00 0.84 C ATOM 267 OD1 ASP A 16 0.499 1.748 8.196 1.00 1.51 O ATOM 268 OD2 ASP A 16 1.561 0.531 9.622 1.00 1.29 O ATOM 0 H ASP A 16 1.287 -1.320 6.104 1.00 0.46 H new ATOM 0 HA ASP A 16 1.244 0.973 6.057 1.00 0.60 H new ATOM 0 HB2 ASP A 16 3.448 0.399 8.018 1.00 0.62 H new ATOM 0 HB3 ASP A 16 3.138 2.051 7.524 1.00 0.62 H new ATOM 273 N GLU A 17 2.932 0.532 3.960 1.00 0.96 N ATOM 274 CA GLU A 17 3.733 0.839 2.747 1.00 1.28 C ATOM 275 C GLU A 17 4.720 -0.298 2.483 1.00 1.40 C ATOM 276 O GLU A 17 5.605 -0.132 1.670 1.00 1.56 O ATOM 277 CB GLU A 17 4.512 2.168 2.848 1.00 1.58 C ATOM 278 CG GLU A 17 3.564 3.345 3.225 1.00 2.01 C ATOM 279 CD GLU A 17 4.188 4.202 4.335 1.00 2.65 C ATOM 280 OE1 GLU A 17 5.283 4.697 4.129 1.00 3.37 O ATOM 281 OE2 GLU A 17 3.557 4.345 5.370 1.00 3.00 O ATOM 0 H GLU A 17 2.163 -0.116 3.786 1.00 0.96 H new ATOM 0 HA GLU A 17 3.025 0.943 1.925 1.00 1.28 H new ATOM 0 HB2 GLU A 17 5.299 2.076 3.597 1.00 1.58 H new ATOM 0 HB3 GLU A 17 5.000 2.380 1.897 1.00 1.58 H new ATOM 0 HG2 GLU A 17 3.372 3.961 2.346 1.00 2.01 H new ATOM 0 HG3 GLU A 17 2.602 2.954 3.557 1.00 2.01 H new ATOM 288 N GLU A 18 4.620 -1.453 3.153 1.00 1.72 N ATOM 289 CA GLU A 18 5.626 -2.525 2.856 1.00 2.04 C ATOM 290 C GLU A 18 6.919 -2.143 3.574 1.00 2.18 C ATOM 291 O GLU A 18 7.985 -2.653 3.286 1.00 2.34 O ATOM 292 CB GLU A 18 5.865 -2.644 1.328 1.00 2.61 C ATOM 293 CG GLU A 18 6.114 -4.108 0.940 1.00 3.01 C ATOM 294 CD GLU A 18 6.651 -4.173 -0.490 1.00 3.74 C ATOM 295 OE1 GLU A 18 6.214 -3.375 -1.303 1.00 4.30 O ATOM 296 OE2 GLU A 18 7.489 -5.021 -0.749 1.00 4.16 O ATOM 0 H GLU A 18 3.916 -1.678 3.856 1.00 1.72 H new ATOM 0 HA GLU A 18 5.266 -3.494 3.202 1.00 2.04 H new ATOM 0 HB2 GLU A 18 5.001 -2.259 0.787 1.00 2.61 H new ATOM 0 HB3 GLU A 18 6.720 -2.033 1.038 1.00 2.61 H new ATOM 0 HG2 GLU A 18 6.827 -4.561 1.628 1.00 3.01 H new ATOM 0 HG3 GLU A 18 5.189 -4.678 1.018 1.00 3.01 H new ATOM 303 N GLY A 19 6.820 -1.238 4.518 1.00 2.51 N ATOM 304 CA GLY A 19 8.034 -0.808 5.268 1.00 3.05 C ATOM 305 C GLY A 19 7.739 0.495 6.014 1.00 3.68 C ATOM 306 O GLY A 19 7.089 1.383 5.499 1.00 4.25 O ATOM 0 H GLY A 19 5.952 -0.782 4.798 1.00 2.51 H new ATOM 0 HA2 GLY A 19 8.332 -1.584 5.973 1.00 3.05 H new ATOM 0 HA3 GLY A 19 8.867 -0.665 4.580 1.00 3.05 H new