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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -157:sc= -0.924 (180deg=-1.6!) USER MOD Single : A 6 LYS NZ :NH3+ -166:sc=-0.00428 (180deg=-0.167) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.565 F(o=-3.1!,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.093 15.203 0.354 1.00 0.67 N ATOM 2 CA LYS A 1 -0.671 15.222 -1.020 1.00 0.47 C ATOM 3 C LYS A 1 -2.085 14.634 -0.984 1.00 0.39 C ATOM 4 O LYS A 1 -2.921 15.053 -0.208 1.00 0.49 O ATOM 5 CB LYS A 1 0.218 14.393 -1.956 1.00 0.51 C ATOM 6 CG LYS A 1 -0.078 14.762 -3.413 1.00 0.67 C ATOM 7 CD LYS A 1 0.603 13.756 -4.344 1.00 1.46 C ATOM 8 CE LYS A 1 0.158 14.011 -5.785 1.00 1.94 C ATOM 9 NZ LYS A 1 -1.244 13.538 -5.964 1.00 2.80 N ATOM 0 H1 LYS A 1 0.867 15.602 0.332 1.00 0.67 H new ATOM 0 H2 LYS A 1 -0.689 15.771 0.989 1.00 0.67 H new ATOM 0 H3 LYS A 1 -0.053 14.223 0.700 1.00 0.67 H new ATOM 0 HA LYS A 1 -0.719 16.247 -1.387 1.00 0.47 H new ATOM 0 HB2 LYS A 1 1.269 14.576 -1.731 1.00 0.51 H new ATOM 0 HB3 LYS A 1 0.038 13.330 -1.797 1.00 0.51 H new ATOM 0 HG2 LYS A 1 -1.154 14.764 -3.587 1.00 0.67 H new ATOM 0 HG3 LYS A 1 0.281 15.769 -3.624 1.00 0.67 H new ATOM 0 HD2 LYS A 1 1.686 13.847 -4.265 1.00 1.46 H new ATOM 0 HD3 LYS A 1 0.346 12.739 -4.048 1.00 1.46 H new ATOM 0 HE2 LYS A 1 0.226 15.074 -6.015 1.00 1.94 H new ATOM 0 HE3 LYS A 1 0.820 13.492 -6.478 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 -1.419 13.343 -6.970 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 -1.390 12.669 -5.412 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 -1.903 14.272 -5.634 1.00 2.80 H new ATOM 25 N VAL A 2 -2.361 13.665 -1.815 1.00 0.27 N ATOM 26 CA VAL A 2 -3.721 13.053 -1.824 1.00 0.27 C ATOM 27 C VAL A 2 -3.820 12.012 -0.708 1.00 0.25 C ATOM 28 O VAL A 2 -4.135 10.864 -0.949 1.00 0.33 O ATOM 29 CB VAL A 2 -3.965 12.377 -3.174 1.00 0.39 C ATOM 30 CG1 VAL A 2 -4.178 13.444 -4.250 1.00 1.27 C ATOM 31 CG2 VAL A 2 -2.752 11.520 -3.541 1.00 1.44 C ATOM 0 H VAL A 2 -1.704 13.271 -2.488 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.470 13.829 -1.664 1.00 0.27 H new ATOM 0 HB VAL A 2 -4.851 11.746 -3.108 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.352 12.961 -5.212 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -5.042 14.056 -3.990 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -3.292 14.076 -4.316 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -2.925 11.038 -4.503 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -1.866 12.152 -3.606 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.599 10.759 -2.776 1.00 1.44 H new ATOM 41 N GLY A 3 -3.553 12.410 0.511 1.00 0.21 N ATOM 42 CA GLY A 3 -3.627 11.457 1.664 1.00 0.27 C ATOM 43 C GLY A 3 -4.842 10.560 1.527 1.00 0.28 C ATOM 44 O GLY A 3 -4.816 9.396 1.844 1.00 0.37 O ATOM 0 H GLY A 3 -3.285 13.362 0.760 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.722 10.851 1.703 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.680 12.012 2.601 1.00 0.27 H new ATOM 48 N PHE A 4 -5.884 11.129 1.034 1.00 0.22 N ATOM 49 CA PHE A 4 -7.165 10.431 0.803 1.00 0.30 C ATOM 50 C PHE A 4 -7.011 8.951 0.588 1.00 0.28 C ATOM 51 O PHE A 4 -7.490 8.092 1.302 1.00 0.35 O ATOM 52 CB PHE A 4 -7.683 10.945 -0.544 1.00 0.34 C ATOM 53 CG PHE A 4 -8.424 12.231 -0.360 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.761 12.167 0.005 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.792 13.459 -0.547 1.00 1.38 C ATOM 56 CE1 PHE A 4 -10.492 13.346 0.189 1.00 0.91 C ATOM 57 CE2 PHE A 4 -8.515 14.645 -0.365 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.868 14.588 0.004 1.00 0.57 C ATOM 0 H PHE A 4 -5.903 12.112 0.764 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.799 10.608 1.672 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.848 11.093 -1.229 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.339 10.201 -0.997 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.237 11.208 0.147 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.751 13.496 -0.831 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -11.533 13.299 0.472 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -8.033 15.601 -0.508 1.00 1.50 H new ATOM 0 HZ PHE A 4 -10.428 15.500 0.145 1.00 0.57 H new ATOM 68 N PHE A 5 -6.439 8.727 -0.519 1.00 0.25 N ATOM 69 CA PHE A 5 -6.267 7.448 -1.091 1.00 0.29 C ATOM 70 C PHE A 5 -4.937 6.924 -0.638 1.00 0.32 C ATOM 71 O PHE A 5 -4.719 5.739 -0.472 1.00 0.49 O ATOM 72 CB PHE A 5 -6.310 7.773 -2.579 1.00 0.30 C ATOM 73 CG PHE A 5 -5.587 6.738 -3.384 1.00 0.35 C ATOM 74 CD1 PHE A 5 -4.201 6.785 -3.402 1.00 0.86 C ATOM 75 CD2 PHE A 5 -6.277 5.762 -4.104 1.00 0.71 C ATOM 76 CE1 PHE A 5 -3.478 5.848 -4.146 1.00 0.95 C ATOM 77 CE2 PHE A 5 -5.560 4.817 -4.852 1.00 0.75 C ATOM 78 CZ PHE A 5 -4.159 4.861 -4.872 1.00 0.60 C ATOM 0 H PHE A 5 -6.050 9.475 -1.094 1.00 0.25 H new ATOM 0 HA PHE A 5 -6.998 6.685 -0.824 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.347 7.835 -2.910 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -5.861 8.751 -2.753 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -3.680 7.546 -2.841 1.00 0.86 H new ATOM 0 HD2 PHE A 5 -7.356 5.735 -4.085 1.00 0.71 H new ATOM 0 HE1 PHE A 5 -2.399 5.884 -4.161 1.00 0.95 H new ATOM 0 HE2 PHE A 5 -6.086 4.057 -5.411 1.00 0.75 H new ATOM 0 HZ PHE A 5 -3.604 4.134 -5.447 1.00 0.60 H new ATOM 88 N LYS A 6 -4.059 7.833 -0.401 1.00 0.26 N ATOM 89 CA LYS A 6 -2.726 7.442 0.090 1.00 0.28 C ATOM 90 C LYS A 6 -2.941 6.899 1.499 1.00 0.26 C ATOM 91 O LYS A 6 -2.072 6.293 2.093 1.00 0.31 O ATOM 92 CB LYS A 6 -1.794 8.674 0.086 1.00 0.32 C ATOM 93 CG LYS A 6 -0.670 8.491 -0.944 1.00 0.41 C ATOM 94 CD LYS A 6 0.267 9.700 -0.899 1.00 0.42 C ATOM 95 CE LYS A 6 1.404 9.501 -1.903 1.00 1.18 C ATOM 96 NZ LYS A 6 2.354 8.478 -1.383 1.00 1.84 N ATOM 0 H LYS A 6 -4.204 8.835 -0.525 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.253 6.687 -0.538 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.367 9.571 -0.147 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.367 8.818 1.078 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.113 7.578 -0.732 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.092 8.382 -1.943 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -0.285 10.610 -1.134 1.00 0.42 H new ATOM 0 HD3 LYS A 6 0.672 9.823 0.106 1.00 0.42 H new ATOM 0 HE2 LYS A 6 1.002 9.183 -2.865 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.924 10.444 -2.070 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 3.235 8.511 -1.934 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 2.563 8.675 -0.384 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 1.927 7.533 -1.468 1.00 1.84 H new ATOM 110 N ARG A 7 -4.122 7.112 2.023 1.00 0.23 N ATOM 111 CA ARG A 7 -4.456 6.617 3.376 1.00 0.22 C ATOM 112 C ARG A 7 -5.289 5.346 3.235 1.00 0.17 C ATOM 113 O ARG A 7 -5.480 4.603 4.177 1.00 0.15 O ATOM 114 CB ARG A 7 -5.275 7.691 4.092 1.00 0.25 C ATOM 115 CG ARG A 7 -4.343 8.741 4.705 1.00 0.75 C ATOM 116 CD ARG A 7 -5.176 9.823 5.396 1.00 0.27 C ATOM 117 NE ARG A 7 -5.998 10.540 4.382 1.00 0.84 N ATOM 118 CZ ARG A 7 -6.994 11.293 4.763 1.00 1.47 C ATOM 119 NH1 ARG A 7 -7.268 11.418 6.033 1.00 1.42 N ATOM 120 NH2 ARG A 7 -7.715 11.921 3.875 1.00 2.18 N ATOM 0 H ARG A 7 -4.875 7.617 1.556 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.552 6.401 3.945 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.959 8.166 3.389 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.885 7.235 4.872 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.671 8.271 5.423 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.720 9.187 3.929 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -5.821 9.374 6.151 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.522 10.526 5.913 1.00 0.27 H new ATOM 0 HE ARG A 7 -5.783 10.443 3.390 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -6.704 10.928 6.727 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -8.046 12.006 6.331 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -7.500 11.824 2.883 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -8.493 12.509 4.173 1.00 2.18 H new ATOM 134 N ASN A 8 -5.789 5.099 2.059 1.00 0.18 N ATOM 135 CA ASN A 8 -6.623 3.877 1.834 1.00 0.17 C ATOM 136 C ASN A 8 -6.376 3.337 0.425 1.00 0.15 C ATOM 137 O ASN A 8 -7.276 3.266 -0.388 1.00 0.15 O ATOM 138 CB ASN A 8 -8.101 4.238 1.989 1.00 0.20 C ATOM 139 CG ASN A 8 -8.952 2.975 1.844 1.00 0.21 C ATOM 140 OD1 ASN A 8 -8.366 1.812 1.768 1.00 0.48 O flip ATOM 141 ND2 ASN A 8 -10.165 3.047 1.799 1.00 0.53 N flip ATOM 0 H ASN A 8 -5.658 5.690 1.238 1.00 0.18 H new ATOM 0 HA ASN A 8 -6.353 3.114 2.564 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.274 4.696 2.963 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -8.388 4.972 1.236 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.625 3.956 1.858 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -10.723 2.199 1.702 1.00 0.53 H new ATOM 148 N ARG A 9 -5.165 2.952 0.129 1.00 0.16 N ATOM 149 CA ARG A 9 -4.870 2.414 -1.227 1.00 0.17 C ATOM 150 C ARG A 9 -5.769 1.175 -1.474 1.00 0.16 C ATOM 151 O ARG A 9 -5.879 0.342 -0.596 1.00 0.20 O ATOM 152 CB ARG A 9 -3.388 2.001 -1.281 1.00 0.22 C ATOM 153 CG ARG A 9 -2.904 1.939 -2.733 1.00 0.31 C ATOM 154 CD ARG A 9 -1.383 1.767 -2.758 1.00 0.88 C ATOM 155 NE ARG A 9 -0.731 3.070 -2.441 1.00 1.07 N ATOM 156 CZ ARG A 9 0.532 3.105 -2.116 1.00 1.73 C ATOM 157 NH1 ARG A 9 1.225 2.001 -2.071 1.00 2.25 N ATOM 158 NH2 ARG A 9 1.101 4.246 -1.837 1.00 2.08 N ATOM 0 H ARG A 9 -4.369 2.987 0.766 1.00 0.16 H new ATOM 0 HA ARG A 9 -5.067 3.166 -1.991 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.784 2.714 -0.720 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -3.257 1.029 -0.805 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -3.383 1.109 -3.252 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -3.186 2.850 -3.261 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -1.080 1.011 -2.034 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.062 1.416 -3.739 1.00 0.88 H new ATOM 0 HE ARG A 9 -1.272 3.934 -2.478 1.00 1.07 H new ATOM 0 HH11 ARG A 9 0.780 1.110 -2.290 1.00 2.25 H new ATOM 0 HH12 ARG A 9 2.212 2.029 -1.817 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.558 5.109 -1.873 1.00 2.08 H new ATOM 0 HH22 ARG A 9 2.088 4.275 -1.583 1.00 2.08 H new ATOM 172 N PRO A 10 -6.396 1.062 -2.638 1.00 0.16 N ATOM 173 CA PRO A 10 -7.267 -0.098 -2.922 1.00 0.17 C ATOM 174 C PRO A 10 -6.495 -1.409 -2.728 1.00 0.17 C ATOM 175 O PRO A 10 -5.286 -1.391 -2.647 1.00 0.20 O ATOM 176 CB PRO A 10 -7.717 0.085 -4.393 1.00 0.21 C ATOM 177 CG PRO A 10 -7.080 1.405 -4.916 1.00 0.24 C ATOM 178 CD PRO A 10 -6.299 2.042 -3.746 1.00 0.23 C ATOM 0 HA PRO A 10 -8.123 -0.149 -2.249 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -7.397 -0.762 -5.000 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -8.804 0.132 -4.458 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -6.415 1.203 -5.755 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -7.851 2.085 -5.277 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -5.260 2.226 -4.020 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.729 3.002 -3.462 1.00 0.23 H new ATOM 186 N PRO A 11 -7.231 -2.507 -2.673 1.00 0.16 N ATOM 187 CA PRO A 11 -6.651 -3.860 -2.522 1.00 0.21 C ATOM 188 C PRO A 11 -5.443 -4.093 -3.439 1.00 0.22 C ATOM 189 O PRO A 11 -4.730 -3.192 -3.826 1.00 0.26 O ATOM 190 CB PRO A 11 -7.813 -4.783 -2.913 1.00 0.25 C ATOM 191 CG PRO A 11 -9.118 -3.985 -2.728 1.00 0.20 C ATOM 192 CD PRO A 11 -8.721 -2.501 -2.742 1.00 0.15 C ATOM 0 HA PRO A 11 -6.269 -4.030 -1.515 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -7.709 -5.114 -3.946 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -7.819 -5.678 -2.290 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -9.826 -4.206 -3.527 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -9.605 -4.248 -1.789 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -9.074 -2.005 -3.646 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -9.154 -1.967 -1.896 1.00 0.15 H new ATOM 200 N LEU A 12 -5.188 -5.333 -3.725 1.00 0.21 N ATOM 201 CA LEU A 12 -3.999 -5.704 -4.548 1.00 0.25 C ATOM 202 C LEU A 12 -2.784 -5.187 -3.812 1.00 0.25 C ATOM 203 O LEU A 12 -1.663 -5.179 -4.278 1.00 0.35 O ATOM 204 CB LEU A 12 -4.088 -5.131 -5.968 1.00 0.27 C ATOM 205 CG LEU A 12 -4.982 -6.028 -6.828 1.00 0.36 C ATOM 206 CD1 LEU A 12 -6.413 -5.989 -6.289 1.00 0.45 C ATOM 207 CD2 LEU A 12 -4.968 -5.523 -8.273 1.00 0.55 C ATOM 0 H LEU A 12 -5.759 -6.122 -3.421 1.00 0.21 H new ATOM 0 HA LEU A 12 -3.942 -6.785 -4.674 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -4.492 -4.119 -5.938 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -3.093 -5.064 -6.407 1.00 0.27 H new ATOM 0 HG LEU A 12 -4.610 -7.052 -6.796 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -7.050 -6.628 -6.901 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -6.424 -6.346 -5.259 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -6.786 -4.966 -6.322 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -5.604 -6.160 -8.887 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -5.341 -4.499 -8.304 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -3.948 -5.549 -8.658 1.00 0.55 H new ATOM 219 N GLU A 13 -3.063 -4.837 -2.617 1.00 0.25 N ATOM 220 CA GLU A 13 -2.089 -4.376 -1.639 1.00 0.28 C ATOM 221 C GLU A 13 -2.281 -5.389 -0.526 1.00 0.26 C ATOM 222 O GLU A 13 -1.401 -5.699 0.253 1.00 0.25 O ATOM 223 CB GLU A 13 -2.495 -2.983 -1.182 1.00 0.33 C ATOM 224 CG GLU A 13 -1.881 -1.925 -2.105 1.00 0.52 C ATOM 225 CD GLU A 13 -0.366 -1.867 -1.905 1.00 0.68 C ATOM 226 OE1 GLU A 13 0.331 -2.614 -2.572 1.00 1.33 O ATOM 227 OE2 GLU A 13 0.075 -1.071 -1.094 1.00 1.29 O ATOM 0 H GLU A 13 -4.015 -4.856 -2.251 1.00 0.25 H new ATOM 0 HA GLU A 13 -1.059 -4.309 -1.990 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -3.581 -2.893 -1.185 1.00 0.33 H new ATOM 0 HB3 GLU A 13 -2.165 -2.818 -0.156 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -2.109 -2.161 -3.144 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -2.321 -0.950 -1.896 1.00 0.52 H new ATOM 234 N GLU A 14 -3.470 -5.953 -0.539 1.00 0.31 N ATOM 235 CA GLU A 14 -3.866 -7.016 0.385 1.00 0.36 C ATOM 236 C GLU A 14 -3.192 -6.865 1.754 1.00 0.31 C ATOM 237 O GLU A 14 -2.975 -7.826 2.464 1.00 0.30 O ATOM 238 CB GLU A 14 -3.546 -8.341 -0.341 1.00 0.47 C ATOM 239 CG GLU A 14 -2.209 -8.950 0.125 1.00 1.42 C ATOM 240 CD GLU A 14 -1.659 -9.881 -0.959 1.00 2.33 C ATOM 241 OE1 GLU A 14 -1.053 -9.379 -1.892 1.00 2.94 O ATOM 242 OE2 GLU A 14 -1.852 -11.080 -0.838 1.00 2.99 O ATOM 0 H GLU A 14 -4.204 -5.689 -1.196 1.00 0.31 H new ATOM 0 HA GLU A 14 -4.928 -6.978 0.627 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -4.350 -9.055 -0.163 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -3.508 -8.165 -1.416 1.00 0.47 H new ATOM 0 HG2 GLU A 14 -1.491 -8.157 0.335 1.00 1.42 H new ATOM 0 HG3 GLU A 14 -2.354 -9.503 1.053 1.00 1.42 H new ATOM 249 N ASP A 15 -2.905 -5.656 2.154 1.00 0.36 N ATOM 250 CA ASP A 15 -2.297 -5.451 3.497 1.00 0.46 C ATOM 251 C ASP A 15 -2.489 -4.031 3.942 1.00 0.57 C ATOM 252 O ASP A 15 -1.621 -3.426 4.544 1.00 0.88 O ATOM 253 CB ASP A 15 -0.811 -5.777 3.480 1.00 0.54 C ATOM 254 CG ASP A 15 -0.425 -6.658 4.680 1.00 0.81 C ATOM 255 OD1 ASP A 15 -0.500 -6.170 5.795 1.00 1.65 O ATOM 256 OD2 ASP A 15 -0.064 -7.801 4.457 1.00 1.16 O ATOM 0 H ASP A 15 -3.064 -4.807 1.612 1.00 0.36 H new ATOM 0 HA ASP A 15 -2.795 -6.124 4.195 1.00 0.46 H new ATOM 0 HB2 ASP A 15 -0.558 -6.290 2.552 1.00 0.54 H new ATOM 0 HB3 ASP A 15 -0.232 -4.853 3.502 1.00 0.54 H new ATOM 261 N ASP A 16 -3.596 -3.476 3.646 1.00 0.46 N ATOM 262 CA ASP A 16 -3.797 -2.081 4.034 1.00 0.60 C ATOM 263 C ASP A 16 -2.626 -1.297 3.478 1.00 0.77 C ATOM 264 O ASP A 16 -1.898 -0.641 4.187 1.00 0.82 O ATOM 265 CB ASP A 16 -3.889 -1.944 5.564 1.00 0.62 C ATOM 266 CG ASP A 16 -5.331 -2.188 6.022 1.00 0.84 C ATOM 267 OD1 ASP A 16 -5.766 -3.326 5.963 1.00 1.51 O ATOM 268 OD2 ASP A 16 -5.973 -1.232 6.425 1.00 1.29 O ATOM 0 H ASP A 16 -4.372 -3.920 3.154 1.00 0.46 H new ATOM 0 HA ASP A 16 -4.736 -1.697 3.635 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -3.220 -2.659 6.043 1.00 0.62 H new ATOM 0 HB3 ASP A 16 -3.564 -0.949 5.869 1.00 0.62 H new ATOM 273 N GLU A 17 -2.457 -1.431 2.192 1.00 0.96 N ATOM 274 CA GLU A 17 -1.355 -0.776 1.451 1.00 1.28 C ATOM 275 C GLU A 17 -0.096 -1.653 1.449 1.00 1.40 C ATOM 276 O GLU A 17 0.965 -1.146 1.155 1.00 1.56 O ATOM 277 CB GLU A 17 -1.013 0.619 2.018 1.00 1.58 C ATOM 278 CG GLU A 17 -2.299 1.451 2.228 1.00 2.01 C ATOM 279 CD GLU A 17 -1.990 2.945 2.057 1.00 2.65 C ATOM 280 OE1 GLU A 17 -0.883 3.341 2.381 1.00 3.37 O ATOM 281 OE2 GLU A 17 -2.867 3.662 1.605 1.00 3.00 O ATOM 0 H GLU A 17 -3.070 -1.995 1.603 1.00 0.96 H new ATOM 0 HA GLU A 17 -1.707 -0.645 0.428 1.00 1.28 H new ATOM 0 HB2 GLU A 17 -0.483 0.513 2.965 1.00 1.58 H new ATOM 0 HB3 GLU A 17 -0.343 1.141 1.335 1.00 1.58 H new ATOM 0 HG2 GLU A 17 -3.062 1.144 1.512 1.00 2.01 H new ATOM 0 HG3 GLU A 17 -2.703 1.266 3.223 1.00 2.01 H new ATOM 288 N GLU A 18 -0.161 -2.959 1.765 1.00 1.72 N ATOM 289 CA GLU A 18 1.115 -3.764 1.730 1.00 2.04 C ATOM 290 C GLU A 18 1.887 -3.508 3.027 1.00 2.18 C ATOM 291 O GLU A 18 3.075 -3.747 3.118 1.00 2.34 O ATOM 292 CB GLU A 18 1.975 -3.376 0.498 1.00 2.61 C ATOM 293 CG GLU A 18 2.710 -4.606 -0.057 1.00 3.01 C ATOM 294 CD GLU A 18 3.669 -5.155 1.001 1.00 3.74 C ATOM 295 OE1 GLU A 18 4.639 -4.479 1.302 1.00 4.30 O ATOM 296 OE2 GLU A 18 3.416 -6.243 1.493 1.00 4.16 O ATOM 0 H GLU A 18 -1.005 -3.467 2.031 1.00 1.72 H new ATOM 0 HA GLU A 18 0.877 -4.824 1.645 1.00 2.04 H new ATOM 0 HB2 GLU A 18 1.339 -2.946 -0.276 1.00 2.61 H new ATOM 0 HB3 GLU A 18 2.698 -2.610 0.779 1.00 2.61 H new ATOM 0 HG2 GLU A 18 1.990 -5.373 -0.343 1.00 3.01 H new ATOM 0 HG3 GLU A 18 3.262 -4.336 -0.957 1.00 3.01 H new ATOM 303 N GLY A 19 1.212 -3.019 4.034 1.00 2.51 N ATOM 304 CA GLY A 19 1.898 -2.746 5.328 1.00 3.05 C ATOM 305 C GLY A 19 2.105 -4.059 6.083 1.00 3.68 C ATOM 306 O GLY A 19 2.246 -5.111 5.491 1.00 4.25 O ATOM 0 H GLY A 19 0.217 -2.798 4.015 1.00 2.51 H new ATOM 0 HA2 GLY A 19 2.858 -2.263 5.148 1.00 3.05 H new ATOM 0 HA3 GLY A 19 1.303 -2.059 5.929 1.00 3.05 H new