USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 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+ -176:sc= -0.014 (180deg=-0.0449) USER MOD Single : A 1 LYS NZ :NH3+ 158:sc= -0.0251 (180deg=-0.296) USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.124) USER MOD Single : A 8 ASN : amide:sc= -0.877 K(o=-0.88,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.412 14.478 -2.610 1.00 0.67 N ATOM 2 CA LYS A 1 -0.478 15.445 -1.908 1.00 0.47 C ATOM 3 C LYS A 1 -1.925 14.950 -1.981 1.00 0.39 C ATOM 4 O LYS A 1 -2.825 15.682 -2.341 1.00 0.49 O ATOM 5 CB LYS A 1 -0.373 16.818 -2.576 1.00 0.51 C ATOM 6 CG LYS A 1 0.996 17.434 -2.273 1.00 0.67 C ATOM 7 CD LYS A 1 1.017 18.891 -2.743 1.00 1.46 C ATOM 8 CE LYS A 1 2.462 19.391 -2.795 1.00 1.94 C ATOM 9 NZ LYS A 1 3.150 18.795 -3.974 1.00 2.80 N ATOM 0 H1 LYS A 1 1.402 14.777 -2.503 1.00 0.67 H new ATOM 0 H2 LYS A 1 0.290 13.531 -2.197 1.00 0.67 H new ATOM 0 H3 LYS A 1 0.166 14.450 -3.620 1.00 0.67 H new ATOM 0 HA LYS A 1 -0.173 15.527 -0.865 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -0.509 16.721 -3.653 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -1.166 17.472 -2.213 1.00 0.51 H new ATOM 0 HG2 LYS A 1 1.201 17.383 -1.204 1.00 0.67 H new ATOM 0 HG3 LYS A 1 1.780 16.868 -2.775 1.00 0.67 H new ATOM 0 HD2 LYS A 1 0.557 18.973 -3.728 1.00 1.46 H new ATOM 0 HD3 LYS A 1 0.431 19.511 -2.065 1.00 1.46 H new ATOM 0 HE2 LYS A 1 2.480 20.479 -2.861 1.00 1.94 H new ATOM 0 HE3 LYS A 1 2.986 19.119 -1.879 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 3.967 19.384 -4.234 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 3.476 17.836 -3.738 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 2.488 18.748 -4.775 1.00 2.80 H new ATOM 25 N VAL A 2 -2.154 13.709 -1.640 1.00 0.27 N ATOM 26 CA VAL A 2 -3.542 13.159 -1.685 1.00 0.27 C ATOM 27 C VAL A 2 -3.681 12.056 -0.635 1.00 0.25 C ATOM 28 O VAL A 2 -4.148 10.972 -0.921 1.00 0.33 O ATOM 29 CB VAL A 2 -3.822 12.580 -3.074 1.00 0.39 C ATOM 30 CG1 VAL A 2 -3.891 13.715 -4.098 1.00 1.27 C ATOM 31 CG2 VAL A 2 -2.699 11.614 -3.459 1.00 1.44 C ATOM 0 H VAL A 2 -1.438 13.051 -1.332 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.256 13.956 -1.477 1.00 0.27 H new ATOM 0 HB VAL A 2 -4.773 12.047 -3.060 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.090 13.301 -5.087 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -4.691 14.404 -3.825 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -2.941 14.250 -4.113 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -2.897 11.201 -4.448 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -1.749 12.148 -3.473 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.650 10.804 -2.731 1.00 1.44 H new ATOM 41 N GLY A 3 -3.279 12.336 0.579 1.00 0.21 N ATOM 42 CA GLY A 3 -3.376 11.322 1.676 1.00 0.27 C ATOM 43 C GLY A 3 -4.690 10.572 1.586 1.00 0.28 C ATOM 44 O GLY A 3 -4.780 9.399 1.868 1.00 0.37 O ATOM 0 H GLY A 3 -2.883 13.233 0.861 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.544 10.621 1.607 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.297 11.816 2.645 1.00 0.27 H new ATOM 48 N PHE A 4 -5.686 11.273 1.174 1.00 0.22 N ATOM 49 CA PHE A 4 -7.050 10.734 1.004 1.00 0.30 C ATOM 50 C PHE A 4 -7.071 9.262 0.714 1.00 0.28 C ATOM 51 O PHE A 4 -7.588 8.421 1.427 1.00 0.35 O ATOM 52 CB PHE A 4 -7.601 11.368 -0.280 1.00 0.34 C ATOM 53 CG PHE A 4 -8.186 12.710 0.012 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.460 12.760 0.557 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.477 13.880 -0.255 1.00 1.38 C ATOM 56 CE1 PHE A 4 -10.050 13.996 0.846 1.00 0.91 C ATOM 57 CE2 PHE A 4 -8.057 15.122 0.029 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.346 15.181 0.581 1.00 0.57 C ATOM 0 H PHE A 4 -5.607 12.261 0.932 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.602 10.937 1.921 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.804 11.464 -1.017 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.361 10.720 -0.716 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.997 11.845 0.759 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.485 13.829 -0.679 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -11.042 14.038 1.271 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.514 16.033 -0.176 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.796 16.138 0.802 1.00 0.57 H new ATOM 68 N PHE A 5 -6.606 9.035 -0.440 1.00 0.25 N ATOM 69 CA PHE A 5 -6.614 7.776 -1.071 1.00 0.29 C ATOM 70 C PHE A 5 -5.306 7.108 -0.763 1.00 0.32 C ATOM 71 O PHE A 5 -5.192 5.901 -0.667 1.00 0.49 O ATOM 72 CB PHE A 5 -6.764 8.163 -2.535 1.00 0.30 C ATOM 73 CG PHE A 5 -6.255 7.075 -3.424 1.00 0.35 C ATOM 74 CD1 PHE A 5 -4.885 6.970 -3.592 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.123 6.192 -4.067 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.353 5.972 -4.413 1.00 0.75 C ATOM 77 CE2 PHE A 5 -6.602 5.188 -4.892 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.213 5.077 -5.066 1.00 0.60 C ATOM 0 H PHE A 5 -6.181 9.765 -1.012 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.390 7.075 -0.763 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.812 8.361 -2.758 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.217 9.085 -2.730 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.226 7.661 -3.087 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.190 6.282 -3.929 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.284 5.890 -4.544 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.267 4.500 -5.393 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.808 4.304 -5.702 1.00 0.60 H new ATOM 88 N LYS A 6 -4.326 7.916 -0.566 1.00 0.26 N ATOM 89 CA LYS A 6 -3.004 7.374 -0.214 1.00 0.28 C ATOM 90 C LYS A 6 -3.163 6.751 1.168 1.00 0.26 C ATOM 91 O LYS A 6 -2.322 6.015 1.642 1.00 0.31 O ATOM 92 CB LYS A 6 -1.960 8.513 -0.217 1.00 0.32 C ATOM 93 CG LYS A 6 -0.947 8.303 -1.349 1.00 0.41 C ATOM 94 CD LYS A 6 0.164 9.349 -1.243 1.00 0.42 C ATOM 95 CE LYS A 6 1.168 9.144 -2.377 1.00 1.18 C ATOM 96 NZ LYS A 6 0.569 9.607 -3.661 1.00 1.84 N ATOM 0 H LYS A 6 -4.380 8.932 -0.633 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.654 6.628 -0.927 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.460 9.474 -0.341 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.443 8.544 0.742 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.523 7.300 -1.290 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.445 8.383 -2.316 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -0.260 10.352 -1.295 1.00 0.42 H new ATOM 0 HD3 LYS A 6 0.666 9.265 -0.279 1.00 0.42 H new ATOM 0 HE2 LYS A 6 2.084 9.697 -2.170 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.441 8.091 -2.449 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 1.309 9.660 -4.390 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -0.167 8.937 -3.962 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 0.147 10.548 -3.528 1.00 1.84 H new ATOM 110 N ARG A 7 -4.274 7.035 1.802 1.00 0.23 N ATOM 111 CA ARG A 7 -4.557 6.464 3.136 1.00 0.22 C ATOM 112 C ARG A 7 -5.469 5.256 2.946 1.00 0.17 C ATOM 113 O ARG A 7 -5.588 4.401 3.801 1.00 0.15 O ATOM 114 CB ARG A 7 -5.267 7.526 3.976 1.00 0.25 C ATOM 115 CG ARG A 7 -4.232 8.461 4.623 1.00 0.75 C ATOM 116 CD ARG A 7 -4.938 9.602 5.391 1.00 0.27 C ATOM 117 NE ARG A 7 -4.250 10.904 5.109 1.00 0.84 N ATOM 118 CZ ARG A 7 -2.948 11.012 5.171 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.220 10.018 5.600 1.00 1.42 N ATOM 120 NH2 ARG A 7 -2.375 12.135 4.832 1.00 2.18 N ATOM 0 H ARG A 7 -5.002 7.649 1.438 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.639 6.159 3.639 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.948 8.102 3.350 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.870 7.048 4.748 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.597 7.894 5.304 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.581 8.880 3.855 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -5.985 9.661 5.092 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.923 9.396 6.461 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.808 11.722 4.864 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.666 9.148 5.890 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -1.205 10.111 5.645 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -2.942 12.923 4.520 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -1.360 12.224 4.879 1.00 2.18 H new ATOM 134 N ASN A 8 -6.108 5.193 1.813 1.00 0.18 N ATOM 135 CA ASN A 8 -7.029 4.055 1.504 1.00 0.17 C ATOM 136 C ASN A 8 -6.375 3.150 0.457 1.00 0.15 C ATOM 137 O ASN A 8 -7.050 2.548 -0.353 1.00 0.15 O ATOM 138 CB ASN A 8 -8.343 4.606 0.946 1.00 0.20 C ATOM 139 CG ASN A 8 -9.394 3.494 0.921 1.00 0.21 C ATOM 140 OD1 ASN A 8 -10.078 3.311 -0.066 1.00 0.48 O ATOM 141 ND2 ASN A 8 -9.552 2.739 1.973 1.00 0.53 N ATOM 0 H ASN A 8 -6.033 5.891 1.073 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.227 3.485 2.411 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.691 5.436 1.560 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -8.188 4.997 -0.060 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.250 1.995 1.967 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -8.978 2.893 2.802 1.00 0.53 H new ATOM 148 N ARG A 9 -5.063 3.065 0.479 1.00 0.16 N ATOM 149 CA ARG A 9 -4.301 2.214 -0.499 1.00 0.17 C ATOM 150 C ARG A 9 -5.136 0.997 -0.951 1.00 0.16 C ATOM 151 O ARG A 9 -5.149 -0.002 -0.262 1.00 0.20 O ATOM 152 CB ARG A 9 -3.041 1.693 0.195 1.00 0.22 C ATOM 153 CG ARG A 9 -2.156 0.946 -0.818 1.00 0.31 C ATOM 154 CD ARG A 9 -0.833 0.499 -0.146 1.00 0.88 C ATOM 155 NE ARG A 9 -0.550 -0.944 -0.462 1.00 1.07 N ATOM 156 CZ ARG A 9 -1.416 -1.886 -0.195 1.00 1.73 C ATOM 157 NH1 ARG A 9 -2.518 -1.605 0.445 1.00 2.25 N ATOM 158 NH2 ARG A 9 -1.166 -3.118 -0.547 1.00 2.08 N ATOM 0 H ARG A 9 -4.475 3.561 1.149 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.060 2.820 -1.372 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.487 2.523 0.633 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -3.315 1.026 1.013 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -2.688 0.077 -1.205 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -1.940 1.592 -1.669 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.011 1.123 -0.495 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -0.901 0.636 0.933 1.00 0.88 H new ATOM 0 HE ARG A 9 0.339 -1.194 -0.895 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -2.707 -0.647 0.739 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -3.191 -2.344 0.651 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -0.296 -3.344 -1.029 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -1.840 -3.855 -0.340 1.00 2.08 H new ATOM 172 N PRO A 10 -5.815 1.094 -2.084 1.00 0.16 N ATOM 173 CA PRO A 10 -6.639 -0.029 -2.575 1.00 0.17 C ATOM 174 C PRO A 10 -5.727 -1.239 -2.879 1.00 0.17 C ATOM 175 O PRO A 10 -4.909 -1.144 -3.768 1.00 0.20 O ATOM 176 CB PRO A 10 -7.306 0.506 -3.871 1.00 0.21 C ATOM 177 CG PRO A 10 -6.875 1.992 -4.040 1.00 0.24 C ATOM 178 CD PRO A 10 -5.821 2.293 -2.954 1.00 0.23 C ATOM 0 HA PRO A 10 -7.383 -0.362 -1.851 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -6.995 -0.084 -4.734 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -8.391 0.427 -3.805 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -6.461 2.161 -5.034 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -7.734 2.655 -3.936 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -4.839 2.466 -3.394 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.080 3.189 -2.390 1.00 0.23 H new ATOM 186 N PRO A 11 -5.879 -2.341 -2.152 1.00 0.16 N ATOM 187 CA PRO A 11 -5.051 -3.543 -2.394 1.00 0.21 C ATOM 188 C PRO A 11 -5.099 -3.963 -3.866 1.00 0.22 C ATOM 189 O PRO A 11 -5.294 -3.168 -4.761 1.00 0.26 O ATOM 190 CB PRO A 11 -5.675 -4.622 -1.487 1.00 0.25 C ATOM 191 CG PRO A 11 -6.579 -3.896 -0.464 1.00 0.20 C ATOM 192 CD PRO A 11 -6.857 -2.497 -1.039 1.00 0.15 C ATOM 0 HA PRO A 11 -3.998 -3.372 -2.173 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -6.255 -5.331 -2.077 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -4.898 -5.192 -0.977 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -7.509 -4.444 -0.311 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -6.087 -3.826 0.506 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -7.882 -2.414 -1.399 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -6.721 -1.724 -0.282 1.00 0.15 H new ATOM 200 N LEU A 12 -4.844 -5.212 -4.113 1.00 0.21 N ATOM 201 CA LEU A 12 -4.779 -5.707 -5.522 1.00 0.25 C ATOM 202 C LEU A 12 -3.665 -4.909 -6.174 1.00 0.25 C ATOM 203 O LEU A 12 -3.464 -4.865 -7.372 1.00 0.35 O ATOM 204 CB LEU A 12 -6.131 -5.516 -6.250 1.00 0.27 C ATOM 205 CG LEU A 12 -6.907 -6.848 -6.291 1.00 0.36 C ATOM 206 CD1 LEU A 12 -8.401 -6.571 -6.496 1.00 0.45 C ATOM 207 CD2 LEU A 12 -6.394 -7.713 -7.449 1.00 0.55 C ATOM 0 H LEU A 12 -4.676 -5.921 -3.399 1.00 0.21 H new ATOM 0 HA LEU A 12 -4.579 -6.777 -5.568 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -6.723 -4.757 -5.739 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -5.958 -5.156 -7.264 1.00 0.27 H new ATOM 0 HG LEU A 12 -6.757 -7.374 -5.348 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -8.945 -7.515 -6.524 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -8.774 -5.961 -5.673 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -8.547 -6.040 -7.436 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -6.946 -8.653 -7.473 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -6.538 -7.183 -8.391 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -5.333 -7.919 -7.307 1.00 0.55 H new ATOM 219 N GLU A 13 -2.941 -4.321 -5.301 1.00 0.25 N ATOM 220 CA GLU A 13 -1.771 -3.507 -5.579 1.00 0.28 C ATOM 221 C GLU A 13 -0.703 -4.250 -4.798 1.00 0.26 C ATOM 222 O GLU A 13 0.416 -4.407 -5.224 1.00 0.25 O ATOM 223 CB GLU A 13 -2.098 -2.106 -5.040 1.00 0.33 C ATOM 224 CG GLU A 13 -0.905 -1.459 -4.372 1.00 0.52 C ATOM 225 CD GLU A 13 -1.256 0.000 -4.066 1.00 0.68 C ATOM 226 OE1 GLU A 13 -2.317 0.227 -3.509 1.00 1.29 O ATOM 227 OE2 GLU A 13 -0.464 0.863 -4.402 1.00 1.33 O ATOM 0 H GLU A 13 -3.143 -4.385 -4.303 1.00 0.25 H new ATOM 0 HA GLU A 13 -1.462 -3.371 -6.616 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -2.441 -1.474 -5.859 1.00 0.33 H new ATOM 0 HB3 GLU A 13 -2.919 -2.175 -4.326 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -0.651 -1.989 -3.454 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -0.032 -1.511 -5.022 1.00 0.52 H new ATOM 234 N GLU A 14 -1.143 -4.817 -3.693 1.00 0.31 N ATOM 235 CA GLU A 14 -0.302 -5.682 -2.834 1.00 0.36 C ATOM 236 C GLU A 14 1.182 -5.299 -2.919 1.00 0.31 C ATOM 237 O GLU A 14 2.064 -6.104 -2.706 1.00 0.30 O ATOM 238 CB GLU A 14 -0.603 -7.141 -3.268 1.00 0.47 C ATOM 239 CG GLU A 14 0.529 -7.759 -4.116 1.00 1.42 C ATOM 240 CD GLU A 14 -0.022 -8.938 -4.926 1.00 2.33 C ATOM 241 OE1 GLU A 14 -0.401 -9.924 -4.317 1.00 2.94 O ATOM 242 OE2 GLU A 14 -0.053 -8.832 -6.141 1.00 2.99 O ATOM 0 H GLU A 14 -2.096 -4.701 -3.349 1.00 0.31 H new ATOM 0 HA GLU A 14 -0.539 -5.559 -1.777 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -0.762 -7.754 -2.381 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -1.531 -7.161 -3.839 1.00 0.47 H new ATOM 0 HG2 GLU A 14 0.947 -7.008 -4.786 1.00 1.42 H new ATOM 0 HG3 GLU A 14 1.339 -8.096 -3.469 1.00 1.42 H new ATOM 249 N ASP A 15 1.456 -4.064 -3.205 1.00 0.36 N ATOM 250 CA ASP A 15 2.865 -3.613 -3.282 1.00 0.46 C ATOM 251 C ASP A 15 2.912 -2.151 -3.100 1.00 0.57 C ATOM 252 O ASP A 15 3.937 -1.548 -3.297 1.00 0.88 O ATOM 253 CB ASP A 15 3.503 -3.993 -4.632 1.00 0.54 C ATOM 254 CG ASP A 15 4.645 -5.001 -4.435 1.00 0.81 C ATOM 255 OD1 ASP A 15 5.705 -4.586 -3.997 1.00 1.65 O ATOM 256 OD2 ASP A 15 4.435 -6.168 -4.724 1.00 1.16 O ATOM 0 H ASP A 15 0.759 -3.342 -3.390 1.00 0.36 H new ATOM 0 HA ASP A 15 3.433 -4.108 -2.494 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.745 -4.420 -5.289 1.00 0.54 H new ATOM 0 HB3 ASP A 15 3.884 -3.098 -5.124 1.00 0.54 H new ATOM 261 N ASP A 16 1.820 -1.592 -2.726 1.00 0.46 N ATOM 262 CA ASP A 16 1.773 -0.121 -2.532 1.00 0.60 C ATOM 263 C ASP A 16 2.481 0.535 -3.701 1.00 0.77 C ATOM 264 O ASP A 16 1.879 0.968 -4.663 1.00 0.82 O ATOM 265 CB ASP A 16 2.459 0.258 -1.217 1.00 0.62 C ATOM 266 CG ASP A 16 2.443 1.778 -1.051 1.00 0.84 C ATOM 267 OD1 ASP A 16 1.595 2.412 -1.658 1.00 1.29 O ATOM 268 OD2 ASP A 16 3.279 2.283 -0.320 1.00 1.51 O ATOM 0 H ASP A 16 0.946 -2.084 -2.542 1.00 0.46 H new ATOM 0 HA ASP A 16 0.738 0.218 -2.485 1.00 0.60 H new ATOM 0 HB2 ASP A 16 1.948 -0.215 -0.379 1.00 0.62 H new ATOM 0 HB3 ASP A 16 3.486 -0.108 -1.212 1.00 0.62 H new ATOM 273 N GLU A 17 3.761 0.539 -3.639 1.00 0.96 N ATOM 274 CA GLU A 17 4.550 1.080 -4.749 1.00 1.28 C ATOM 275 C GLU A 17 4.177 0.317 -6.015 1.00 1.40 C ATOM 276 O GLU A 17 4.436 0.790 -7.102 1.00 1.56 O ATOM 277 CB GLU A 17 6.045 0.918 -4.457 1.00 1.58 C ATOM 278 CG GLU A 17 6.854 1.315 -5.694 1.00 2.01 C ATOM 279 CD GLU A 17 8.332 1.442 -5.319 1.00 2.65 C ATOM 280 OE1 GLU A 17 8.643 1.282 -4.151 1.00 3.37 O ATOM 281 OE2 GLU A 17 9.129 1.698 -6.207 1.00 3.00 O ATOM 0 H GLU A 17 4.306 0.184 -2.853 1.00 0.96 H new ATOM 0 HA GLU A 17 4.340 2.142 -4.877 1.00 1.28 H new ATOM 0 HB2 GLU A 17 6.330 1.540 -3.608 1.00 1.58 H new ATOM 0 HB3 GLU A 17 6.263 -0.114 -4.183 1.00 1.58 H new ATOM 0 HG2 GLU A 17 6.730 0.568 -6.478 1.00 2.01 H new ATOM 0 HG3 GLU A 17 6.487 2.260 -6.094 1.00 2.01 H new ATOM 288 N GLU A 18 3.568 -0.865 -5.882 1.00 1.72 N ATOM 289 CA GLU A 18 3.158 -1.673 -7.111 1.00 2.04 C ATOM 290 C GLU A 18 3.008 -0.764 -8.332 1.00 2.18 C ATOM 291 O GLU A 18 3.785 -0.799 -9.265 1.00 2.34 O ATOM 292 CB GLU A 18 1.788 -2.358 -6.873 1.00 2.61 C ATOM 293 CG GLU A 18 1.669 -3.609 -7.757 1.00 3.01 C ATOM 294 CD GLU A 18 1.657 -3.190 -9.228 1.00 3.74 C ATOM 295 OE1 GLU A 18 0.843 -2.351 -9.578 1.00 4.30 O ATOM 296 OE2 GLU A 18 2.461 -3.716 -9.979 1.00 4.16 O ATOM 0 H GLU A 18 3.340 -1.299 -4.988 1.00 1.72 H new ATOM 0 HA GLU A 18 3.936 -2.416 -7.286 1.00 2.04 H new ATOM 0 HB2 GLU A 18 1.686 -2.633 -5.823 1.00 2.61 H new ATOM 0 HB3 GLU A 18 0.980 -1.663 -7.100 1.00 2.61 H new ATOM 0 HG2 GLU A 18 2.503 -4.284 -7.566 1.00 3.01 H new ATOM 0 HG3 GLU A 18 0.757 -4.154 -7.515 1.00 3.01 H new ATOM 303 N GLY A 19 1.999 0.046 -8.303 1.00 2.51 N ATOM 304 CA GLY A 19 1.744 0.984 -9.433 1.00 3.05 C ATOM 305 C GLY A 19 2.632 2.221 -9.282 1.00 3.68 C ATOM 306 O GLY A 19 3.813 2.187 -9.563 1.00 4.25 O ATOM 0 H GLY A 19 1.327 0.104 -7.537 1.00 2.51 H new ATOM 0 HA2 GLY A 19 1.949 0.490 -10.383 1.00 3.05 H new ATOM 0 HA3 GLY A 19 0.694 1.277 -9.446 1.00 3.05 H new ATOM 310 N GLU A 20 2.072 3.315 -8.841 1.00 3.78 N ATOM 311 CA GLU A 20 2.886 4.553 -8.674 1.00 4.49 C ATOM 312 C GLU A 20 4.095 4.253 -7.785 1.00 5.04 C ATOM 313 O GLU A 20 5.089 4.947 -7.919 1.00 5.55 O ATOM 314 CB GLU A 20 2.031 5.642 -8.020 1.00 4.64 C ATOM 315 CG GLU A 20 1.281 5.054 -6.823 1.00 5.45 C ATOM 316 CD GLU A 20 0.484 6.159 -6.128 1.00 5.91 C ATOM 317 OE1 GLU A 20 -0.394 6.720 -6.764 1.00 6.11 O ATOM 318 OE2 GLU A 20 0.763 6.425 -4.971 1.00 6.35 O ATOM 319 OXT GLU A 20 4.005 3.336 -6.986 1.00 5.21 O ATOM 0 H GLU A 20 1.088 3.405 -8.590 1.00 3.78 H new ATOM 0 HA GLU A 20 3.228 4.896 -9.650 1.00 4.49 H new ATOM 0 HB2 GLU A 20 2.663 6.469 -7.696 1.00 4.64 H new ATOM 0 HB3 GLU A 20 1.323 6.046 -8.743 1.00 4.64 H new ATOM 0 HG2 GLU A 20 0.611 4.261 -7.154 1.00 5.45 H new ATOM 0 HG3 GLU A 20 1.986 4.604 -6.124 1.00 5.45 H new TER 326 GLU A 20