USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=2 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+ 150:sc= -0.0999 (180deg=-0.768) USER MOD Single : A 1 LYS NZ :NH3+ 155:sc= -0.0558 (180deg=-0.527) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.554 X(o=-0.55,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.105 16.729 -2.318 1.00 0.67 N ATOM 2 CA LYS A 1 -0.251 15.349 -1.771 1.00 0.47 C ATOM 3 C LYS A 1 -1.726 14.944 -1.796 1.00 0.39 C ATOM 4 O LYS A 1 -2.594 15.741 -2.089 1.00 0.49 O ATOM 5 CB LYS A 1 0.264 15.315 -0.330 1.00 0.51 C ATOM 6 CG LYS A 1 -0.400 16.433 0.477 1.00 0.67 C ATOM 7 CD LYS A 1 0.034 16.335 1.941 1.00 1.46 C ATOM 8 CE LYS A 1 -0.885 17.200 2.806 1.00 1.94 C ATOM 9 NZ LYS A 1 -2.239 16.580 2.866 1.00 2.80 N ATOM 0 H1 LYS A 1 0.710 17.196 -1.870 1.00 0.67 H new ATOM 0 H2 LYS A 1 0.046 16.681 -3.346 1.00 0.67 H new ATOM 0 H3 LYS A 1 -0.968 17.274 -2.120 1.00 0.67 H new ATOM 0 HA LYS A 1 0.327 14.653 -2.380 1.00 0.47 H new ATOM 0 HB2 LYS A 1 0.046 14.347 0.122 1.00 0.51 H new ATOM 0 HB3 LYS A 1 1.347 15.437 -0.317 1.00 0.51 H new ATOM 0 HG2 LYS A 1 -0.122 17.405 0.069 1.00 0.67 H new ATOM 0 HG3 LYS A 1 -1.485 16.355 0.402 1.00 0.67 H new ATOM 0 HD2 LYS A 1 -0.006 15.298 2.274 1.00 1.46 H new ATOM 0 HD3 LYS A 1 1.067 16.665 2.048 1.00 1.46 H new ATOM 0 HE2 LYS A 1 -0.472 17.296 3.810 1.00 1.94 H new ATOM 0 HE3 LYS A 1 -0.952 18.206 2.391 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 -2.722 16.884 3.736 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 -2.795 16.879 2.039 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 -2.147 15.544 2.865 1.00 2.80 H new ATOM 25 N VAL A 2 -2.017 13.708 -1.488 1.00 0.27 N ATOM 26 CA VAL A 2 -3.436 13.245 -1.491 1.00 0.27 C ATOM 27 C VAL A 2 -3.590 12.080 -0.512 1.00 0.25 C ATOM 28 O VAL A 2 -4.144 11.051 -0.842 1.00 0.33 O ATOM 29 CB VAL A 2 -3.821 12.783 -2.899 1.00 0.39 C ATOM 30 CG1 VAL A 2 -3.866 13.986 -3.845 1.00 1.27 C ATOM 31 CG2 VAL A 2 -2.783 11.780 -3.406 1.00 1.44 C ATOM 0 H VAL A 2 -1.331 12.997 -1.234 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.088 14.065 -1.189 1.00 0.27 H new ATOM 0 HB VAL A 2 -4.803 12.312 -2.867 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.140 13.652 -4.846 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -4.604 14.703 -3.487 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -2.885 14.460 -3.877 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.055 11.450 -4.408 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -1.802 12.254 -3.434 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.751 10.920 -2.737 1.00 1.44 H new ATOM 41 N GLY A 3 -3.102 12.246 0.691 1.00 0.21 N ATOM 42 CA GLY A 3 -3.201 11.164 1.721 1.00 0.27 C ATOM 43 C GLY A 3 -4.558 10.492 1.656 1.00 0.28 C ATOM 44 O GLY A 3 -4.693 9.304 1.836 1.00 0.37 O ATOM 0 H GLY A 3 -2.633 13.095 1.008 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.415 10.426 1.559 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.044 11.584 2.714 1.00 0.27 H new ATOM 48 N PHE A 4 -5.540 11.274 1.380 1.00 0.22 N ATOM 49 CA PHE A 4 -6.939 10.818 1.258 1.00 0.30 C ATOM 50 C PHE A 4 -7.060 9.378 0.846 1.00 0.28 C ATOM 51 O PHE A 4 -7.572 8.504 1.518 1.00 0.35 O ATOM 52 CB PHE A 4 -7.534 11.590 0.075 1.00 0.34 C ATOM 53 CG PHE A 4 -8.024 12.930 0.523 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.285 13.004 1.098 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.241 14.072 0.371 1.00 1.38 C ATOM 56 CE1 PHE A 4 -9.785 14.236 1.533 1.00 0.91 C ATOM 57 CE2 PHE A 4 -7.731 15.311 0.803 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.006 15.394 1.385 1.00 0.57 C ATOM 0 H PHE A 4 -5.424 12.275 1.224 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.420 10.964 2.225 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.781 11.712 -0.704 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.355 11.022 -0.362 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.881 12.110 1.210 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.261 14.002 -0.078 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.766 14.296 1.981 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.129 16.201 0.689 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.387 16.348 1.718 1.00 0.57 H new ATOM 68 N PHE A 5 -6.686 9.234 -0.354 1.00 0.25 N ATOM 69 CA PHE A 5 -6.803 8.037 -1.090 1.00 0.29 C ATOM 70 C PHE A 5 -5.522 7.275 -0.924 1.00 0.32 C ATOM 71 O PHE A 5 -5.474 6.061 -0.945 1.00 0.49 O ATOM 72 CB PHE A 5 -7.014 8.562 -2.502 1.00 0.30 C ATOM 73 CG PHE A 5 -6.619 7.535 -3.513 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.269 7.380 -3.775 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.570 6.759 -4.176 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.840 6.435 -4.714 1.00 0.75 C ATOM 77 CE2 PHE A 5 -7.154 5.811 -5.119 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.785 5.648 -5.390 1.00 0.60 C ATOM 0 H PHE A 5 -6.262 9.992 -0.890 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.599 7.353 -0.795 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -8.060 8.833 -2.642 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.427 9.469 -2.649 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.545 7.989 -3.254 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.621 6.889 -3.963 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.786 6.312 -4.917 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.884 5.206 -5.637 1.00 0.95 H new ATOM 0 HZ PHE A 5 -5.461 4.918 -6.117 1.00 0.60 H new ATOM 88 N LYS A 6 -4.485 8.007 -0.715 1.00 0.26 N ATOM 89 CA LYS A 6 -3.181 7.363 -0.492 1.00 0.28 C ATOM 90 C LYS A 6 -3.298 6.642 0.845 1.00 0.26 C ATOM 91 O LYS A 6 -2.472 5.832 1.215 1.00 0.31 O ATOM 92 CB LYS A 6 -2.070 8.437 -0.472 1.00 0.32 C ATOM 93 CG LYS A 6 -1.146 8.274 -1.687 1.00 0.41 C ATOM 94 CD LYS A 6 -0.002 9.286 -1.600 1.00 0.42 C ATOM 95 CE LYS A 6 1.066 8.940 -2.639 1.00 1.18 C ATOM 96 NZ LYS A 6 2.195 9.908 -2.531 1.00 1.84 N ATOM 0 H LYS A 6 -4.482 9.027 -0.688 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.920 6.658 -1.282 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.517 9.431 -0.478 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.491 8.353 0.447 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.747 7.260 -1.720 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.709 8.425 -2.608 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -0.380 10.294 -1.773 1.00 0.42 H new ATOM 0 HD3 LYS A 6 0.432 9.276 -0.600 1.00 0.42 H new ATOM 0 HE2 LYS A 6 1.427 7.924 -2.481 1.00 1.18 H new ATOM 0 HE3 LYS A 6 0.638 8.974 -3.641 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 2.922 9.674 -3.237 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 1.844 10.872 -2.702 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 2.608 9.855 -1.578 1.00 1.84 H new ATOM 110 N ARG A 7 -4.358 6.930 1.560 1.00 0.23 N ATOM 111 CA ARG A 7 -4.599 6.276 2.865 1.00 0.22 C ATOM 112 C ARG A 7 -5.577 5.126 2.645 1.00 0.17 C ATOM 113 O ARG A 7 -5.685 4.216 3.444 1.00 0.15 O ATOM 114 CB ARG A 7 -5.214 7.305 3.818 1.00 0.25 C ATOM 115 CG ARG A 7 -4.109 8.117 4.501 1.00 0.75 C ATOM 116 CD ARG A 7 -4.739 9.161 5.425 1.00 0.27 C ATOM 117 NE ARG A 7 -5.334 10.255 4.605 1.00 0.84 N ATOM 118 CZ ARG A 7 -6.172 11.095 5.149 1.00 1.47 C ATOM 119 NH1 ARG A 7 -6.488 10.978 6.410 1.00 1.42 N ATOM 120 NH2 ARG A 7 -6.694 12.052 4.431 1.00 2.18 N ATOM 0 H ARG A 7 -5.073 7.603 1.282 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.671 5.896 3.291 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.878 7.971 3.267 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.821 6.799 4.569 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.458 7.456 5.073 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.487 8.607 3.752 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -5.507 8.698 6.045 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -3.986 9.567 6.100 1.00 0.27 H new ATOM 0 HE ARG A 7 -5.086 10.347 3.620 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -6.080 10.230 6.971 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -7.143 11.635 6.835 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -6.447 12.143 3.446 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -7.349 12.709 4.855 1.00 2.18 H new ATOM 134 N ASN A 8 -6.286 5.171 1.556 1.00 0.18 N ATOM 135 CA ASN A 8 -7.273 4.092 1.244 1.00 0.17 C ATOM 136 C ASN A 8 -6.627 3.070 0.306 1.00 0.15 C ATOM 137 O ASN A 8 -7.302 2.303 -0.351 1.00 0.15 O ATOM 138 CB ASN A 8 -8.496 4.707 0.558 1.00 0.20 C ATOM 139 CG ASN A 8 -9.577 3.638 0.390 1.00 0.21 C ATOM 140 OD1 ASN A 8 -9.996 3.349 -0.714 1.00 0.48 O ATOM 141 ND2 ASN A 8 -10.052 3.034 1.446 1.00 0.53 N ATOM 0 H ASN A 8 -6.227 5.914 0.859 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.580 3.599 2.166 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.880 5.537 1.151 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -8.216 5.112 -0.414 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.774 2.321 1.344 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -9.701 3.276 2.373 1.00 0.53 H new ATOM 148 N ARG A 9 -5.322 3.058 0.237 1.00 0.16 N ATOM 149 CA ARG A 9 -4.626 2.090 -0.660 1.00 0.17 C ATOM 150 C ARG A 9 -4.469 0.734 0.074 1.00 0.16 C ATOM 151 O ARG A 9 -3.784 0.685 1.077 1.00 0.20 O ATOM 152 CB ARG A 9 -3.234 2.642 -0.989 1.00 0.22 C ATOM 153 CG ARG A 9 -2.655 1.892 -2.199 1.00 0.31 C ATOM 154 CD ARG A 9 -3.354 2.332 -3.506 1.00 0.88 C ATOM 155 NE ARG A 9 -4.041 1.157 -4.112 1.00 1.07 N ATOM 156 CZ ARG A 9 -4.925 1.333 -5.055 1.00 1.73 C ATOM 157 NH1 ARG A 9 -5.208 2.538 -5.469 1.00 2.25 N ATOM 158 NH2 ARG A 9 -5.527 0.303 -5.585 1.00 2.08 N ATOM 0 H ARG A 9 -4.707 3.678 0.764 1.00 0.16 H new ATOM 0 HA ARG A 9 -5.203 1.948 -1.574 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -3.296 3.709 -1.205 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.574 2.529 -0.129 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -1.584 2.083 -2.272 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.778 0.818 -2.059 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -4.075 3.123 -3.299 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -2.623 2.741 -4.204 1.00 0.88 H new ATOM 0 HE ARG A 9 -3.820 0.215 -3.789 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -4.738 3.343 -5.055 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -5.899 2.675 -6.206 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -5.306 -0.639 -5.262 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -6.218 0.440 -6.322 1.00 2.08 H new ATOM 172 N PRO A 10 -5.087 -0.340 -0.411 1.00 0.16 N ATOM 173 CA PRO A 10 -4.956 -1.647 0.264 1.00 0.17 C ATOM 174 C PRO A 10 -3.481 -2.089 0.252 1.00 0.17 C ATOM 175 O PRO A 10 -2.773 -1.777 -0.673 1.00 0.20 O ATOM 176 CB PRO A 10 -5.841 -2.618 -0.557 1.00 0.21 C ATOM 177 CG PRO A 10 -6.444 -1.811 -1.743 1.00 0.24 C ATOM 178 CD PRO A 10 -5.937 -0.355 -1.625 1.00 0.23 C ATOM 0 HA PRO A 10 -5.269 -1.617 1.308 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -5.250 -3.457 -0.925 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -6.633 -3.034 0.066 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -6.141 -2.246 -2.695 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -7.533 -1.841 -1.712 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -5.369 -0.063 -2.508 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.767 0.345 -1.534 1.00 0.23 H new ATOM 186 N PRO A 11 -3.060 -2.813 1.267 1.00 0.16 N ATOM 187 CA PRO A 11 -1.675 -3.309 1.347 1.00 0.21 C ATOM 188 C PRO A 11 -1.167 -3.853 0.008 1.00 0.22 C ATOM 189 O PRO A 11 -1.863 -3.915 -0.986 1.00 0.26 O ATOM 190 CB PRO A 11 -1.756 -4.424 2.403 1.00 0.25 C ATOM 191 CG PRO A 11 -3.033 -4.173 3.239 1.00 0.20 C ATOM 192 CD PRO A 11 -3.909 -3.207 2.423 1.00 0.15 C ATOM 0 HA PRO A 11 -0.971 -2.517 1.604 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -1.795 -5.403 1.926 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -0.872 -4.415 3.040 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -3.561 -5.107 3.430 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -2.783 -3.744 4.209 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -4.829 -3.690 2.093 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -4.199 -2.339 3.015 1.00 0.15 H new ATOM 200 N LEU A 12 0.072 -4.229 0.032 1.00 0.21 N ATOM 201 CA LEU A 12 0.798 -4.780 -1.143 1.00 0.25 C ATOM 202 C LEU A 12 1.001 -3.731 -2.208 1.00 0.25 C ATOM 203 O LEU A 12 1.811 -3.853 -3.104 1.00 0.35 O ATOM 204 CB LEU A 12 0.125 -6.044 -1.698 1.00 0.27 C ATOM 205 CG LEU A 12 0.416 -7.248 -0.778 1.00 0.36 C ATOM 206 CD1 LEU A 12 -0.668 -8.314 -0.964 1.00 0.45 C ATOM 207 CD2 LEU A 12 1.781 -7.863 -1.121 1.00 0.55 C ATOM 0 H LEU A 12 0.648 -4.174 0.872 1.00 0.21 H new ATOM 0 HA LEU A 12 1.786 -5.083 -0.797 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -0.951 -5.888 -1.776 1.00 0.27 H new ATOM 0 HB3 LEU A 12 0.491 -6.248 -2.704 1.00 0.27 H new ATOM 0 HG LEU A 12 0.424 -6.901 0.255 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -0.459 -9.163 -0.313 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -1.640 -7.892 -0.710 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -0.677 -8.647 -2.002 1.00 0.45 H new ATOM 0 HD21 LEU A 12 1.973 -8.711 -0.464 1.00 0.55 H new ATOM 0 HD22 LEU A 12 1.778 -8.200 -2.158 1.00 0.55 H new ATOM 0 HD23 LEU A 12 2.562 -7.115 -0.985 1.00 0.55 H new ATOM 219 N GLU A 13 0.358 -2.668 -2.014 1.00 0.25 N ATOM 220 CA GLU A 13 0.522 -1.471 -2.853 1.00 0.28 C ATOM 221 C GLU A 13 1.233 -0.545 -1.887 1.00 0.26 C ATOM 222 O GLU A 13 1.970 0.356 -2.236 1.00 0.25 O ATOM 223 CB GLU A 13 -0.851 -0.933 -3.244 1.00 0.33 C ATOM 224 CG GLU A 13 -1.255 -1.490 -4.606 1.00 0.52 C ATOM 225 CD GLU A 13 -2.615 -0.923 -5.013 1.00 0.68 C ATOM 226 OE1 GLU A 13 -3.611 -1.389 -4.485 1.00 1.29 O ATOM 227 OE2 GLU A 13 -2.638 -0.031 -5.845 1.00 1.33 O ATOM 0 H GLU A 13 -0.323 -2.555 -1.264 1.00 0.25 H new ATOM 0 HA GLU A 13 1.057 -1.619 -3.791 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -1.589 -1.213 -2.493 1.00 0.33 H new ATOM 0 HB3 GLU A 13 -0.829 0.156 -3.278 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -0.504 -1.231 -5.353 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -1.302 -2.578 -4.565 1.00 0.52 H new ATOM 234 N GLU A 14 1.042 -0.885 -0.639 1.00 0.31 N ATOM 235 CA GLU A 14 1.697 -0.212 0.487 1.00 0.36 C ATOM 236 C GLU A 14 3.184 -0.228 0.189 1.00 0.31 C ATOM 237 O GLU A 14 3.605 -0.802 -0.796 1.00 0.30 O ATOM 238 CB GLU A 14 1.392 -1.091 1.711 1.00 0.47 C ATOM 239 CG GLU A 14 2.422 -0.891 2.831 1.00 1.42 C ATOM 240 CD GLU A 14 1.905 -1.541 4.116 1.00 2.33 C ATOM 241 OE1 GLU A 14 0.803 -2.062 4.091 1.00 2.94 O ATOM 242 OE2 GLU A 14 2.620 -1.504 5.103 1.00 2.99 O ATOM 0 H GLU A 14 0.422 -1.645 -0.357 1.00 0.31 H new ATOM 0 HA GLU A 14 1.367 0.813 0.653 1.00 0.36 H new ATOM 0 HB2 GLU A 14 0.396 -0.856 2.087 1.00 0.47 H new ATOM 0 HB3 GLU A 14 1.380 -2.139 1.411 1.00 0.47 H new ATOM 0 HG2 GLU A 14 3.377 -1.332 2.545 1.00 1.42 H new ATOM 0 HG3 GLU A 14 2.598 0.172 2.993 1.00 1.42 H new ATOM 249 N ASP A 15 4.005 0.337 1.019 1.00 0.36 N ATOM 250 CA ASP A 15 5.450 0.257 0.723 1.00 0.46 C ATOM 251 C ASP A 15 5.912 -1.153 1.022 1.00 0.57 C ATOM 252 O ASP A 15 7.070 -1.405 1.291 1.00 0.88 O ATOM 253 CB ASP A 15 6.239 1.255 1.561 1.00 0.54 C ATOM 254 CG ASP A 15 7.731 1.128 1.247 1.00 0.81 C ATOM 255 OD1 ASP A 15 8.055 0.495 0.255 1.00 1.65 O ATOM 256 OD2 ASP A 15 8.524 1.663 2.003 1.00 1.16 O ATOM 0 H ASP A 15 3.746 0.838 1.869 1.00 0.36 H new ATOM 0 HA ASP A 15 5.621 0.503 -0.325 1.00 0.46 H new ATOM 0 HB2 ASP A 15 5.899 2.269 1.352 1.00 0.54 H new ATOM 0 HB3 ASP A 15 6.064 1.073 2.621 1.00 0.54 H new ATOM 261 N ASP A 16 5.008 -2.081 0.959 1.00 0.46 N ATOM 262 CA ASP A 16 5.391 -3.487 1.222 1.00 0.60 C ATOM 263 C ASP A 16 6.169 -4.001 0.018 1.00 0.77 C ATOM 264 O ASP A 16 5.693 -4.816 -0.744 1.00 0.82 O ATOM 265 CB ASP A 16 4.138 -4.338 1.441 1.00 0.62 C ATOM 266 CG ASP A 16 4.534 -5.813 1.544 1.00 0.84 C ATOM 267 OD1 ASP A 16 5.720 -6.083 1.629 1.00 1.51 O ATOM 268 OD2 ASP A 16 3.643 -6.646 1.537 1.00 1.29 O ATOM 0 H ASP A 16 4.024 -1.928 0.738 1.00 0.46 H new ATOM 0 HA ASP A 16 6.007 -3.548 2.119 1.00 0.60 H new ATOM 0 HB2 ASP A 16 3.626 -4.024 2.351 1.00 0.62 H new ATOM 0 HB3 ASP A 16 3.440 -4.195 0.617 1.00 0.62 H new ATOM 273 N GLU A 17 7.365 -3.510 -0.158 1.00 0.96 N ATOM 274 CA GLU A 17 8.200 -3.937 -1.312 1.00 1.28 C ATOM 275 C GLU A 17 7.670 -3.268 -2.584 1.00 1.40 C ATOM 276 O GLU A 17 7.852 -3.769 -3.677 1.00 1.56 O ATOM 277 CB GLU A 17 8.155 -5.472 -1.457 1.00 1.58 C ATOM 278 CG GLU A 17 9.460 -5.979 -2.082 1.00 2.01 C ATOM 279 CD GLU A 17 9.286 -7.433 -2.523 1.00 2.65 C ATOM 280 OE1 GLU A 17 8.740 -7.647 -3.593 1.00 3.37 O ATOM 281 OE2 GLU A 17 9.700 -8.310 -1.782 1.00 3.00 O ATOM 0 H GLU A 17 7.802 -2.824 0.457 1.00 0.96 H new ATOM 0 HA GLU A 17 9.235 -3.637 -1.148 1.00 1.28 H new ATOM 0 HB2 GLU A 17 8.007 -5.933 -0.481 1.00 1.58 H new ATOM 0 HB3 GLU A 17 7.308 -5.762 -2.079 1.00 1.58 H new ATOM 0 HG2 GLU A 17 9.731 -5.359 -2.937 1.00 2.01 H new ATOM 0 HG3 GLU A 17 10.274 -5.902 -1.362 1.00 2.01 H new ATOM 288 N GLU A 18 7.018 -2.134 -2.458 1.00 1.72 N ATOM 289 CA GLU A 18 6.489 -1.441 -3.676 1.00 2.04 C ATOM 290 C GLU A 18 6.584 0.071 -3.480 1.00 2.18 C ATOM 291 O GLU A 18 6.392 0.838 -4.403 1.00 2.34 O ATOM 292 CB GLU A 18 5.028 -1.843 -3.924 1.00 2.61 C ATOM 293 CG GLU A 18 4.949 -3.349 -4.219 1.00 3.01 C ATOM 294 CD GLU A 18 3.644 -3.665 -4.955 1.00 3.74 C ATOM 295 OE1 GLU A 18 2.783 -2.801 -4.992 1.00 4.16 O ATOM 296 OE2 GLU A 18 3.529 -4.765 -5.470 1.00 4.30 O ATOM 0 H GLU A 18 6.831 -1.663 -1.573 1.00 1.72 H new ATOM 0 HA GLU A 18 7.084 -1.735 -4.541 1.00 2.04 H new ATOM 0 HB2 GLU A 18 4.421 -1.601 -3.052 1.00 2.61 H new ATOM 0 HB3 GLU A 18 4.622 -1.277 -4.762 1.00 2.61 H new ATOM 0 HG2 GLU A 18 5.802 -3.656 -4.824 1.00 3.01 H new ATOM 0 HG3 GLU A 18 4.999 -3.914 -3.288 1.00 3.01 H new ATOM 303 N GLY A 19 6.884 0.510 -2.290 1.00 2.51 N ATOM 304 CA GLY A 19 6.994 1.980 -2.055 1.00 3.05 C ATOM 305 C GLY A 19 8.316 2.491 -2.630 1.00 3.68 C ATOM 306 O GLY A 19 8.398 2.870 -3.782 1.00 4.25 O ATOM 0 H GLY A 19 7.057 -0.078 -1.475 1.00 2.51 H new ATOM 0 HA2 GLY A 19 6.157 2.498 -2.524 1.00 3.05 H new ATOM 0 HA3 GLY A 19 6.943 2.193 -0.987 1.00 3.05 H new