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 Set 1.1: A 1 LYS NZ :NH3+ -127:sc= -4.8! (180deg=-1.61) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 179:sc= -2.77 (180deg=-1.18) USER MOD Single : A 1 LYS N :NH3+ -156:sc= -0.0193 (180deg=-0.643) USER MOD Single : A 8 ASN : amide:sc= -0.877 K(o=-0.88,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.320 16.334 0.206 1.00 0.67 N ATOM 2 CA LYS A 1 -0.444 15.183 -0.733 1.00 0.47 C ATOM 3 C LYS A 1 -1.874 14.640 -0.688 1.00 0.39 C ATOM 4 O LYS A 1 -2.656 14.995 0.172 1.00 0.49 O ATOM 5 CB LYS A 1 0.536 14.083 -0.321 1.00 0.51 C ATOM 6 CG LYS A 1 1.907 14.703 -0.021 1.00 0.67 C ATOM 7 CD LYS A 1 2.995 13.604 0.042 1.00 1.46 C ATOM 8 CE LYS A 1 3.649 13.412 -1.334 1.00 1.94 C ATOM 9 NZ LYS A 1 2.647 12.878 -2.299 1.00 2.80 N ATOM 0 H1 LYS A 1 0.466 16.945 -0.095 1.00 0.67 H new ATOM 0 H2 LYS A 1 -1.204 16.881 0.203 1.00 0.67 H new ATOM 0 H3 LYS A 1 -0.135 15.980 1.166 1.00 0.67 H new ATOM 0 HA LYS A 1 -0.214 15.512 -1.746 1.00 0.47 H new ATOM 0 HB2 LYS A 1 0.162 13.559 0.559 1.00 0.51 H new ATOM 0 HB3 LYS A 1 0.626 13.344 -1.118 1.00 0.51 H new ATOM 0 HG2 LYS A 1 2.161 15.431 -0.792 1.00 0.67 H new ATOM 0 HG3 LYS A 1 1.870 15.242 0.926 1.00 0.67 H new ATOM 0 HD2 LYS A 1 3.753 13.877 0.776 1.00 1.46 H new ATOM 0 HD3 LYS A 1 2.552 12.665 0.375 1.00 1.46 H new ATOM 0 HE2 LYS A 1 4.045 14.362 -1.695 1.00 1.94 H new ATOM 0 HE3 LYS A 1 4.492 12.726 -1.254 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 3.023 12.020 -2.751 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 1.768 12.646 -1.794 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 2.449 13.595 -3.026 1.00 2.80 H new ATOM 25 N VAL A 2 -2.222 13.785 -1.609 1.00 0.27 N ATOM 26 CA VAL A 2 -3.603 13.221 -1.619 1.00 0.27 C ATOM 27 C VAL A 2 -3.706 12.096 -0.589 1.00 0.25 C ATOM 28 O VAL A 2 -4.160 11.010 -0.890 1.00 0.33 O ATOM 29 CB VAL A 2 -3.916 12.669 -3.010 1.00 0.39 C ATOM 30 CG1 VAL A 2 -4.119 13.828 -3.987 1.00 1.27 C ATOM 31 CG2 VAL A 2 -2.751 11.799 -3.487 1.00 1.44 C ATOM 0 H VAL A 2 -1.611 13.452 -2.355 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.317 14.006 -1.369 1.00 0.27 H new ATOM 0 HB VAL A 2 -4.825 12.069 -2.966 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.342 13.433 -4.978 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -4.949 14.448 -3.648 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -3.211 14.429 -4.032 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -2.973 11.405 -4.479 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -1.842 12.400 -3.530 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.606 10.972 -2.792 1.00 1.44 H new ATOM 41 N GLY A 3 -3.291 12.355 0.626 1.00 0.21 N ATOM 42 CA GLY A 3 -3.358 11.314 1.700 1.00 0.27 C ATOM 43 C GLY A 3 -4.668 10.556 1.614 1.00 0.28 C ATOM 44 O GLY A 3 -4.744 9.374 1.855 1.00 0.37 O ATOM 0 H GLY A 3 -2.905 13.251 0.923 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.522 10.622 1.598 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.265 11.785 2.679 1.00 0.27 H new ATOM 48 N PHE A 4 -5.677 11.264 1.245 1.00 0.22 N ATOM 49 CA PHE A 4 -7.041 10.722 1.082 1.00 0.30 C ATOM 50 C PHE A 4 -7.062 9.257 0.755 1.00 0.28 C ATOM 51 O PHE A 4 -7.570 8.399 1.450 1.00 0.35 O ATOM 52 CB PHE A 4 -7.611 11.387 -0.176 1.00 0.34 C ATOM 53 CG PHE A 4 -8.197 12.721 0.162 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.507 12.763 0.620 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.451 13.891 0.024 1.00 1.38 C ATOM 56 CE1 PHE A 4 -10.095 13.990 0.948 1.00 0.91 C ATOM 57 CE2 PHE A 4 -8.030 15.124 0.350 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.354 15.173 0.813 1.00 0.57 C ATOM 0 H PHE A 4 -5.608 12.260 1.036 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.580 10.898 2.013 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.824 11.506 -0.921 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.375 10.748 -0.619 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.072 11.849 0.723 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.432 13.847 -0.332 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -11.114 14.026 1.303 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.459 16.035 0.245 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.803 16.122 1.066 1.00 0.57 H new ATOM 68 N PHE A 5 -6.610 9.062 -0.411 1.00 0.25 N ATOM 69 CA PHE A 5 -6.625 7.819 -1.074 1.00 0.29 C ATOM 70 C PHE A 5 -5.313 7.143 -0.803 1.00 0.32 C ATOM 71 O PHE A 5 -5.199 5.935 -0.718 1.00 0.49 O ATOM 72 CB PHE A 5 -6.796 8.246 -2.526 1.00 0.30 C ATOM 73 CG PHE A 5 -6.297 7.184 -3.452 1.00 0.35 C ATOM 74 CD1 PHE A 5 -4.929 7.089 -3.641 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.172 6.317 -4.107 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.406 6.114 -4.498 1.00 0.75 C ATOM 77 CE2 PHE A 5 -6.660 5.338 -4.968 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.274 5.236 -5.163 1.00 0.60 C ATOM 0 H PHE A 5 -6.192 9.807 -0.968 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.395 7.109 -0.773 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.848 8.448 -2.729 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.253 9.174 -2.703 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.265 7.768 -3.127 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.237 6.400 -3.951 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.339 6.038 -4.647 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.330 4.664 -5.480 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.876 4.481 -5.825 1.00 0.60 H new ATOM 88 N LYS A 6 -4.324 7.947 -0.624 1.00 0.26 N ATOM 89 CA LYS A 6 -2.995 7.398 -0.309 1.00 0.28 C ATOM 90 C LYS A 6 -3.131 6.736 1.057 1.00 0.26 C ATOM 91 O LYS A 6 -2.288 5.977 1.491 1.00 0.31 O ATOM 92 CB LYS A 6 -1.956 8.541 -0.297 1.00 0.32 C ATOM 93 CG LYS A 6 -0.971 8.376 -1.465 1.00 0.41 C ATOM 94 CD LYS A 6 -0.043 9.597 -1.551 1.00 0.42 C ATOM 95 CE LYS A 6 1.073 9.488 -0.505 1.00 1.18 C ATOM 96 NZ LYS A 6 2.076 10.566 -0.741 1.00 1.84 N ATOM 0 H LYS A 6 -4.376 8.964 -0.682 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.653 6.672 -1.047 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.462 9.503 -0.372 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.414 8.539 0.649 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.381 7.470 -1.328 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.520 8.260 -2.400 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.389 9.665 -2.549 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -0.615 10.510 -1.389 1.00 0.42 H new ATOM 0 HE2 LYS A 6 0.657 9.576 0.498 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.551 8.510 -0.567 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 2.826 10.506 -0.023 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 2.493 10.452 -1.687 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 1.610 11.494 -0.678 1.00 1.84 H new ATOM 110 N ARG A 7 -4.225 7.012 1.722 1.00 0.23 N ATOM 111 CA ARG A 7 -4.486 6.406 3.046 1.00 0.22 C ATOM 112 C ARG A 7 -5.414 5.211 2.841 1.00 0.17 C ATOM 113 O ARG A 7 -5.524 4.333 3.673 1.00 0.15 O ATOM 114 CB ARG A 7 -5.170 7.448 3.929 1.00 0.25 C ATOM 115 CG ARG A 7 -4.121 8.363 4.569 1.00 0.75 C ATOM 116 CD ARG A 7 -4.820 9.445 5.394 1.00 0.27 C ATOM 117 NE ARG A 7 -3.814 10.167 6.222 1.00 0.84 N ATOM 118 CZ ARG A 7 -4.120 11.309 6.774 1.00 1.47 C ATOM 119 NH1 ARG A 7 -5.308 11.820 6.601 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.238 11.941 7.499 1.00 2.18 N ATOM 0 H ARG A 7 -4.955 7.643 1.391 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.560 6.081 3.521 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.866 8.040 3.335 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.754 6.952 4.705 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.455 7.780 5.205 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.504 8.822 3.797 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -5.334 10.145 4.735 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -5.579 8.995 6.035 1.00 0.27 H new ATOM 0 HE ARG A 7 -2.885 9.768 6.358 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -5.998 11.327 6.034 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -5.547 12.713 7.033 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -2.309 11.542 7.634 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.478 12.834 7.930 1.00 2.18 H new ATOM 134 N ASN A 8 -6.078 5.187 1.722 1.00 0.18 N ATOM 135 CA ASN A 8 -7.016 4.067 1.403 1.00 0.17 C ATOM 136 C ASN A 8 -6.360 3.134 0.384 1.00 0.15 C ATOM 137 O ASN A 8 -7.028 2.515 -0.421 1.00 0.15 O ATOM 138 CB ASN A 8 -8.305 4.639 0.810 1.00 0.20 C ATOM 139 CG ASN A 8 -9.361 3.536 0.722 1.00 0.21 C ATOM 140 OD1 ASN A 8 -9.109 2.407 1.092 1.00 0.48 O ATOM 141 ND2 ASN A 8 -10.543 3.817 0.246 1.00 0.53 N ATOM 0 H ASN A 8 -6.012 5.905 1.001 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.247 3.512 2.312 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.670 5.458 1.429 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -8.111 5.051 -0.180 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -11.255 3.089 0.185 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -10.755 4.765 -0.065 1.00 0.53 H new ATOM 148 N ARG A 9 -5.056 3.037 0.414 1.00 0.16 N ATOM 149 CA ARG A 9 -4.334 2.148 -0.548 1.00 0.17 C ATOM 150 C ARG A 9 -5.094 0.804 -0.681 1.00 0.16 C ATOM 151 O ARG A 9 -5.478 0.243 0.326 1.00 0.20 O ATOM 152 CB ARG A 9 -2.927 1.883 0.000 1.00 0.22 C ATOM 153 CG ARG A 9 -2.081 1.164 -1.052 1.00 0.31 C ATOM 154 CD ARG A 9 -0.714 0.813 -0.458 1.00 0.88 C ATOM 155 NE ARG A 9 -0.142 2.003 0.257 1.00 1.07 N ATOM 156 CZ ARG A 9 0.045 3.146 -0.350 1.00 1.73 C ATOM 157 NH1 ARG A 9 -0.097 3.242 -1.643 1.00 2.25 N ATOM 158 NH2 ARG A 9 0.429 4.187 0.337 1.00 2.08 N ATOM 0 H ARG A 9 -4.455 3.539 1.068 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.275 2.625 -1.526 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.453 2.824 0.278 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.988 1.278 0.904 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -2.588 0.258 -1.384 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -1.956 1.799 -1.929 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.813 -0.024 0.234 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -0.036 0.494 -1.249 1.00 0.88 H new ATOM 0 HE ARG A 9 0.107 1.918 1.242 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -0.356 2.421 -2.190 1.00 2.25 H new ATOM 0 HH12 ARG A 9 0.051 4.138 -2.107 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.582 4.107 1.342 1.00 2.08 H new ATOM 0 HH22 ARG A 9 0.576 5.081 -0.131 1.00 2.08 H new ATOM 172 N PRO A 10 -5.310 0.307 -1.895 1.00 0.16 N ATOM 173 CA PRO A 10 -6.035 -0.968 -2.070 1.00 0.17 C ATOM 174 C PRO A 10 -5.367 -2.082 -1.236 1.00 0.17 C ATOM 175 O PRO A 10 -4.158 -2.099 -1.131 1.00 0.20 O ATOM 176 CB PRO A 10 -5.952 -1.274 -3.586 1.00 0.21 C ATOM 177 CG PRO A 10 -5.238 -0.072 -4.268 1.00 0.24 C ATOM 178 CD PRO A 10 -4.866 0.940 -3.161 1.00 0.23 C ATOM 0 HA PRO A 10 -7.069 -0.909 -1.731 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -5.400 -2.197 -3.761 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -6.949 -1.415 -4.004 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -4.345 -0.407 -4.797 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -5.891 0.392 -5.007 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -3.794 1.135 -3.149 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -5.363 1.897 -3.319 1.00 0.23 H new ATOM 186 N PRO A 11 -6.166 -2.986 -0.683 1.00 0.16 N ATOM 187 CA PRO A 11 -5.641 -4.121 0.109 1.00 0.21 C ATOM 188 C PRO A 11 -4.506 -4.854 -0.614 1.00 0.22 C ATOM 189 O PRO A 11 -3.782 -4.304 -1.414 1.00 0.26 O ATOM 190 CB PRO A 11 -6.861 -5.045 0.285 1.00 0.25 C ATOM 191 CG PRO A 11 -8.125 -4.217 -0.033 1.00 0.20 C ATOM 192 CD PRO A 11 -7.652 -2.955 -0.774 1.00 0.15 C ATOM 0 HA PRO A 11 -5.211 -3.791 1.055 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -6.789 -5.905 -0.381 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -6.904 -5.433 1.303 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -8.818 -4.790 -0.649 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -8.655 -3.953 0.882 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -7.984 -2.960 -1.812 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -8.056 -2.053 -0.314 1.00 0.15 H new ATOM 200 N LEU A 12 -4.320 -6.092 -0.262 1.00 0.21 N ATOM 201 CA LEU A 12 -3.194 -6.895 -0.827 1.00 0.25 C ATOM 202 C LEU A 12 -1.992 -6.409 -0.090 1.00 0.25 C ATOM 203 O LEU A 12 -1.311 -7.098 0.642 1.00 0.35 O ATOM 204 CB LEU A 12 -3.059 -6.686 -2.349 1.00 0.27 C ATOM 205 CG LEU A 12 -2.421 -7.923 -2.989 1.00 0.36 C ATOM 206 CD1 LEU A 12 -2.309 -7.718 -4.499 1.00 0.45 C ATOM 207 CD2 LEU A 12 -1.025 -8.137 -2.400 1.00 0.55 C ATOM 0 H LEU A 12 -4.908 -6.593 0.404 1.00 0.21 H new ATOM 0 HA LEU A 12 -3.344 -7.968 -0.704 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -4.040 -6.503 -2.788 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -2.449 -5.805 -2.552 1.00 0.27 H new ATOM 0 HG LEU A 12 -3.041 -8.796 -2.787 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -1.855 -8.599 -4.953 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -3.303 -7.564 -4.920 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -1.689 -6.845 -4.703 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -0.569 -9.017 -2.854 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -0.407 -7.263 -2.603 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -1.103 -8.284 -1.323 1.00 0.55 H new ATOM 219 N GLU A 13 -1.890 -5.172 -0.189 1.00 0.25 N ATOM 220 CA GLU A 13 -0.916 -4.392 0.570 1.00 0.28 C ATOM 221 C GLU A 13 -1.690 -4.097 1.849 1.00 0.26 C ATOM 222 O GLU A 13 -1.288 -3.301 2.668 1.00 0.25 O ATOM 223 CB GLU A 13 -0.589 -3.102 -0.198 1.00 0.33 C ATOM 224 CG GLU A 13 0.751 -3.247 -0.926 1.00 0.52 C ATOM 225 CD GLU A 13 1.892 -3.237 0.093 1.00 0.68 C ATOM 226 OE1 GLU A 13 2.294 -2.157 0.493 1.00 1.33 O ATOM 227 OE2 GLU A 13 2.345 -4.311 0.455 1.00 1.29 O ATOM 0 H GLU A 13 -2.477 -4.610 -0.806 1.00 0.25 H new ATOM 0 HA GLU A 13 0.038 -4.887 0.749 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -1.380 -2.887 -0.916 1.00 0.33 H new ATOM 0 HB3 GLU A 13 -0.547 -2.259 0.492 1.00 0.33 H new ATOM 0 HG2 GLU A 13 0.768 -4.175 -1.497 1.00 0.52 H new ATOM 0 HG3 GLU A 13 0.879 -2.432 -1.639 1.00 0.52 H new ATOM 234 N GLU A 14 -2.829 -4.793 1.997 1.00 0.31 N ATOM 235 CA GLU A 14 -3.714 -4.670 3.200 1.00 0.36 C ATOM 236 C GLU A 14 -2.808 -4.419 4.379 1.00 0.31 C ATOM 237 O GLU A 14 -3.083 -3.624 5.257 1.00 0.30 O ATOM 238 CB GLU A 14 -4.539 -5.986 3.312 1.00 0.47 C ATOM 239 CG GLU A 14 -4.070 -6.881 4.474 1.00 1.42 C ATOM 240 CD GLU A 14 -4.471 -6.249 5.809 1.00 2.33 C ATOM 241 OE1 GLU A 14 -5.526 -5.638 5.859 1.00 2.94 O ATOM 242 OE2 GLU A 14 -3.718 -6.388 6.758 1.00 2.99 O ATOM 0 H GLU A 14 -3.173 -5.455 1.301 1.00 0.31 H new ATOM 0 HA GLU A 14 -4.428 -3.849 3.145 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -5.592 -5.740 3.450 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -4.461 -6.540 2.377 1.00 0.47 H new ATOM 0 HG2 GLU A 14 -4.513 -7.873 4.383 1.00 1.42 H new ATOM 0 HG3 GLU A 14 -2.988 -7.010 4.432 1.00 1.42 H new ATOM 249 N ASP A 15 -1.668 -5.018 4.319 1.00 0.36 N ATOM 250 CA ASP A 15 -0.660 -4.745 5.328 1.00 0.46 C ATOM 251 C ASP A 15 -0.164 -3.369 4.988 1.00 0.57 C ATOM 252 O ASP A 15 0.987 -3.186 4.748 1.00 0.88 O ATOM 253 CB ASP A 15 0.489 -5.749 5.221 1.00 0.54 C ATOM 254 CG ASP A 15 0.164 -7.000 6.042 1.00 0.81 C ATOM 255 OD1 ASP A 15 -0.010 -6.869 7.242 1.00 1.16 O ATOM 256 OD2 ASP A 15 0.097 -8.068 5.456 1.00 1.65 O ATOM 0 H ASP A 15 -1.398 -5.691 3.602 1.00 0.36 H new ATOM 0 HA ASP A 15 -1.056 -4.819 6.341 1.00 0.46 H new ATOM 0 HB2 ASP A 15 0.651 -6.020 4.178 1.00 0.54 H new ATOM 0 HB3 ASP A 15 1.413 -5.297 5.581 1.00 0.54 H new ATOM 261 N ASP A 16 -1.037 -2.396 4.890 1.00 0.46 N ATOM 262 CA ASP A 16 -0.562 -1.024 4.520 1.00 0.60 C ATOM 263 C ASP A 16 0.784 -0.727 5.205 1.00 0.77 C ATOM 264 O ASP A 16 1.539 0.126 4.782 1.00 0.82 O ATOM 265 CB ASP A 16 -1.603 0.019 4.929 1.00 0.62 C ATOM 266 CG ASP A 16 -2.825 -0.092 4.014 1.00 0.84 C ATOM 267 OD1 ASP A 16 -3.263 -1.206 3.778 1.00 1.29 O ATOM 268 OD2 ASP A 16 -3.301 0.937 3.566 1.00 1.51 O ATOM 0 H ASP A 16 -2.041 -2.488 5.047 1.00 0.46 H new ATOM 0 HA ASP A 16 -0.423 -0.978 3.440 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -1.898 -0.134 5.967 1.00 0.62 H new ATOM 0 HB3 ASP A 16 -1.176 1.020 4.863 1.00 0.62 H new ATOM 273 N GLU A 17 1.099 -1.478 6.225 1.00 0.96 N ATOM 274 CA GLU A 17 2.405 -1.321 6.916 1.00 1.28 C ATOM 275 C GLU A 17 3.455 -2.163 6.181 1.00 1.40 C ATOM 276 O GLU A 17 4.638 -1.900 6.265 1.00 1.56 O ATOM 277 CB GLU A 17 2.283 -1.793 8.367 1.00 1.58 C ATOM 278 CG GLU A 17 1.409 -0.813 9.152 1.00 2.01 C ATOM 279 CD GLU A 17 2.164 0.504 9.344 1.00 2.65 C ATOM 280 OE1 GLU A 17 3.217 0.476 9.958 1.00 3.00 O ATOM 281 OE2 GLU A 17 1.676 1.518 8.872 1.00 3.37 O ATOM 0 H GLU A 17 0.496 -2.204 6.612 1.00 0.96 H new ATOM 0 HA GLU A 17 2.703 -0.273 6.912 1.00 1.28 H new ATOM 0 HB2 GLU A 17 1.848 -2.792 8.400 1.00 1.58 H new ATOM 0 HB3 GLU A 17 3.271 -1.861 8.823 1.00 1.58 H new ATOM 0 HG2 GLU A 17 0.475 -0.635 8.619 1.00 2.01 H new ATOM 0 HG3 GLU A 17 1.147 -1.239 10.121 1.00 2.01 H new ATOM 288 N GLU A 18 3.019 -3.171 5.452 1.00 1.72 N ATOM 289 CA GLU A 18 3.984 -4.046 4.679 1.00 2.04 C ATOM 290 C GLU A 18 5.091 -3.164 4.080 1.00 2.18 C ATOM 291 O GLU A 18 6.206 -3.132 4.561 1.00 2.34 O ATOM 292 CB GLU A 18 3.260 -4.818 3.512 1.00 2.61 C ATOM 293 CG GLU A 18 3.324 -6.340 3.746 1.00 3.01 C ATOM 294 CD GLU A 18 4.718 -6.859 3.382 1.00 3.74 C ATOM 295 OE1 GLU A 18 5.137 -6.636 2.259 1.00 4.30 O ATOM 296 OE2 GLU A 18 5.342 -7.471 4.234 1.00 4.16 O ATOM 0 H GLU A 18 2.037 -3.429 5.356 1.00 1.72 H new ATOM 0 HA GLU A 18 4.402 -4.780 5.368 1.00 2.04 H new ATOM 0 HB2 GLU A 18 2.220 -4.498 3.448 1.00 2.61 H new ATOM 0 HB3 GLU A 18 3.729 -4.571 2.560 1.00 2.61 H new ATOM 0 HG2 GLU A 18 3.101 -6.567 4.789 1.00 3.01 H new ATOM 0 HG3 GLU A 18 2.569 -6.843 3.142 1.00 3.01 H new ATOM 303 N GLY A 19 4.783 -2.452 3.032 1.00 2.51 N ATOM 304 CA GLY A 19 5.804 -1.572 2.394 1.00 3.05 C ATOM 305 C GLY A 19 6.536 -0.764 3.469 1.00 3.68 C ATOM 306 O GLY A 19 5.924 -0.137 4.311 1.00 4.25 O ATOM 0 H GLY A 19 3.865 -2.441 2.588 1.00 2.51 H new ATOM 0 HA2 GLY A 19 6.516 -2.175 1.831 1.00 3.05 H new ATOM 0 HA3 GLY A 19 5.324 -0.899 1.683 1.00 3.05 H new