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+ 179:sc= -0.392 (180deg=-0.395) USER MOD Single : A 1 LYS NZ :NH3+ -155:sc= -1.61! (180deg=-2.23!) USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= -0.0189 (180deg=-0.246) USER MOD Single : A 8 ASN : amide:sc= -0.149 K(o=-0.15,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.302 14.912 -2.108 1.00 0.67 N ATOM 2 CA LYS A 1 -0.131 14.877 -0.682 1.00 0.47 C ATOM 3 C LYS A 1 -1.598 14.451 -0.603 1.00 0.39 C ATOM 4 O LYS A 1 -2.318 14.833 0.297 1.00 0.49 O ATOM 5 CB LYS A 1 0.030 16.268 -0.066 1.00 0.51 C ATOM 6 CG LYS A 1 1.508 16.663 -0.077 1.00 0.67 C ATOM 7 CD LYS A 1 1.719 17.877 0.830 1.00 1.46 C ATOM 8 CE LYS A 1 0.783 19.009 0.402 1.00 1.94 C ATOM 9 NZ LYS A 1 0.736 19.081 -1.086 1.00 2.80 N ATOM 0 H1 LYS A 1 1.294 15.218 -2.162 1.00 0.67 H new ATOM 0 H2 LYS A 1 0.209 13.963 -2.522 1.00 0.67 H new ATOM 0 H3 LYS A 1 -0.295 15.580 -2.636 1.00 0.67 H new ATOM 0 HA LYS A 1 0.484 14.163 -0.134 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -0.556 16.996 -0.627 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -0.351 16.271 0.955 1.00 0.51 H new ATOM 0 HG2 LYS A 1 2.121 15.829 0.265 1.00 0.67 H new ATOM 0 HG3 LYS A 1 1.826 16.896 -1.093 1.00 0.67 H new ATOM 0 HD2 LYS A 1 1.526 17.606 1.868 1.00 1.46 H new ATOM 0 HD3 LYS A 1 2.756 18.209 0.775 1.00 1.46 H new ATOM 0 HE2 LYS A 1 -0.217 18.838 0.800 1.00 1.94 H new ATOM 0 HE3 LYS A 1 1.131 19.957 0.812 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 0.477 20.045 -1.379 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 1.670 18.840 -1.475 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 0.028 18.408 -1.444 1.00 2.80 H new ATOM 25 N VAL A 2 -2.047 13.661 -1.540 1.00 0.27 N ATOM 26 CA VAL A 2 -3.468 13.212 -1.517 1.00 0.27 C ATOM 27 C VAL A 2 -3.626 12.071 -0.511 1.00 0.25 C ATOM 28 O VAL A 2 -4.174 11.034 -0.823 1.00 0.33 O ATOM 29 CB VAL A 2 -3.872 12.724 -2.909 1.00 0.39 C ATOM 30 CG1 VAL A 2 -3.964 13.915 -3.864 1.00 1.27 C ATOM 31 CG2 VAL A 2 -2.822 11.738 -3.426 1.00 1.44 C ATOM 0 H VAL A 2 -1.492 13.308 -2.319 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.107 14.045 -1.225 1.00 0.27 H new ATOM 0 HB VAL A 2 -4.842 12.230 -2.852 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.252 13.565 -4.855 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -4.711 14.619 -3.497 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -2.995 14.411 -3.922 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.108 11.389 -4.418 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -1.853 12.234 -3.481 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.756 10.888 -2.747 1.00 1.44 H new ATOM 41 N GLY A 3 -3.148 12.266 0.694 1.00 0.21 N ATOM 42 CA GLY A 3 -3.255 11.207 1.751 1.00 0.27 C ATOM 43 C GLY A 3 -4.602 10.516 1.671 1.00 0.28 C ATOM 44 O GLY A 3 -4.727 9.332 1.881 1.00 0.37 O ATOM 0 H GLY A 3 -2.683 13.122 0.995 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.456 10.476 1.625 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.126 11.654 2.737 1.00 0.27 H new ATOM 48 N PHE A 4 -5.585 11.278 1.349 1.00 0.22 N ATOM 49 CA PHE A 4 -6.974 10.800 1.204 1.00 0.30 C ATOM 50 C PHE A 4 -7.061 9.356 0.801 1.00 0.28 C ATOM 51 O PHE A 4 -7.578 8.479 1.467 1.00 0.35 O ATOM 52 CB PHE A 4 -7.555 11.554 0.001 1.00 0.34 C ATOM 53 CG PHE A 4 -8.087 12.884 0.427 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.373 12.938 0.949 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.318 14.040 0.305 1.00 1.38 C ATOM 56 CE1 PHE A 4 -9.911 14.163 1.360 1.00 0.91 C ATOM 57 CE2 PHE A 4 -7.847 15.271 0.715 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.146 15.333 1.243 1.00 0.57 C ATOM 0 H PHE A 4 -5.477 12.276 1.169 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.479 10.946 2.159 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.784 11.690 -0.758 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.351 10.966 -0.455 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.958 12.034 1.038 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.320 13.987 -0.103 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.911 14.207 1.766 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.256 16.171 0.625 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.556 16.281 1.559 1.00 0.57 H new ATOM 68 N PHE A 5 -6.656 9.209 -0.389 1.00 0.25 N ATOM 69 CA PHE A 5 -6.738 8.005 -1.117 1.00 0.29 C ATOM 70 C PHE A 5 -5.447 7.268 -0.920 1.00 0.32 C ATOM 71 O PHE A 5 -5.374 6.055 -0.945 1.00 0.49 O ATOM 72 CB PHE A 5 -6.930 8.514 -2.538 1.00 0.30 C ATOM 73 CG PHE A 5 -6.507 7.480 -3.531 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.151 7.337 -3.769 1.00 0.86 C ATOM 75 CD2 PHE A 5 -7.438 6.685 -4.199 1.00 0.71 C ATOM 76 CE1 PHE A 5 -4.697 6.386 -4.690 1.00 0.95 C ATOM 77 CE2 PHE A 5 -6.995 5.729 -5.123 1.00 0.75 C ATOM 78 CZ PHE A 5 -5.622 5.579 -5.369 1.00 0.60 C ATOM 0 H PHE A 5 -6.231 9.969 -0.920 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.528 7.310 -0.832 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.977 8.773 -2.699 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.350 9.425 -2.685 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.442 7.960 -3.243 1.00 0.86 H new ATOM 0 HD2 PHE A 5 -8.494 6.805 -4.005 1.00 0.71 H new ATOM 0 HE1 PHE A 5 -3.639 6.274 -4.877 1.00 0.95 H new ATOM 0 HE2 PHE A 5 -7.709 5.109 -5.645 1.00 0.75 H new ATOM 0 HZ PHE A 5 -5.278 4.843 -6.080 1.00 0.60 H new ATOM 88 N LYS A 6 -4.430 8.020 -0.684 1.00 0.26 N ATOM 89 CA LYS A 6 -3.119 7.401 -0.430 1.00 0.28 C ATOM 90 C LYS A 6 -3.251 6.684 0.907 1.00 0.26 C ATOM 91 O LYS A 6 -2.425 5.880 1.291 1.00 0.31 O ATOM 92 CB LYS A 6 -2.028 8.495 -0.391 1.00 0.32 C ATOM 93 CG LYS A 6 -1.072 8.340 -1.582 1.00 0.41 C ATOM 94 CD LYS A 6 0.093 9.320 -1.436 1.00 0.42 C ATOM 95 CE LYS A 6 1.171 8.989 -2.469 1.00 1.18 C ATOM 96 NZ LYS A 6 1.902 7.760 -2.049 1.00 1.84 N ATOM 0 H LYS A 6 -4.448 9.039 -0.655 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.829 6.698 -1.211 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.492 9.481 -0.415 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.470 8.428 0.543 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.697 7.318 -1.629 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.604 8.528 -2.515 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -0.258 10.342 -1.576 1.00 0.42 H new ATOM 0 HD3 LYS A 6 0.508 9.261 -0.430 1.00 0.42 H new ATOM 0 HE2 LYS A 6 0.717 8.838 -3.448 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.866 9.823 -2.565 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 2.814 7.711 -2.547 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 2.069 7.789 -1.023 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 1.334 6.921 -2.284 1.00 1.84 H new ATOM 110 N ARG A 7 -4.323 6.967 1.606 1.00 0.23 N ATOM 111 CA ARG A 7 -4.578 6.315 2.907 1.00 0.22 C ATOM 112 C ARG A 7 -5.542 5.155 2.677 1.00 0.17 C ATOM 113 O ARG A 7 -5.666 4.255 3.484 1.00 0.15 O ATOM 114 CB ARG A 7 -5.218 7.340 3.844 1.00 0.25 C ATOM 115 CG ARG A 7 -4.132 8.199 4.503 1.00 0.75 C ATOM 116 CD ARG A 7 -4.786 9.346 5.275 1.00 0.27 C ATOM 117 NE ARG A 7 -3.788 9.955 6.199 1.00 0.84 N ATOM 118 CZ ARG A 7 -4.021 11.122 6.735 1.00 1.47 C ATOM 119 NH1 ARG A 7 -5.128 11.756 6.462 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.146 11.654 7.545 1.00 2.18 N ATOM 0 H ARG A 7 -5.038 7.635 1.316 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.653 5.945 3.348 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.906 7.975 3.286 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.804 6.830 4.609 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.531 7.589 5.177 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.457 8.596 3.744 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -5.162 10.098 4.581 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -5.642 8.977 5.839 1.00 0.27 H new ATOM 0 HE ARG A 7 -2.922 9.460 6.413 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -5.812 11.340 5.830 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -5.310 12.668 6.881 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -2.281 11.158 7.759 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.328 12.566 7.964 1.00 2.18 H new ATOM 134 N ASN A 8 -6.223 5.181 1.570 1.00 0.18 N ATOM 135 CA ASN A 8 -7.196 4.094 1.248 1.00 0.17 C ATOM 136 C ASN A 8 -6.503 3.023 0.403 1.00 0.15 C ATOM 137 O ASN A 8 -7.096 2.026 0.042 1.00 0.15 O ATOM 138 CB ASN A 8 -8.369 4.680 0.459 1.00 0.20 C ATOM 139 CG ASN A 8 -9.092 5.720 1.315 1.00 0.21 C ATOM 140 OD1 ASN A 8 -9.120 5.614 2.525 1.00 0.48 O ATOM 141 ND2 ASN A 8 -9.684 6.729 0.735 1.00 0.53 N ATOM 0 H ASN A 8 -6.150 5.914 0.865 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.562 3.648 2.173 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.008 5.139 -0.462 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -9.059 3.887 0.171 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.170 7.428 1.298 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -9.661 6.819 -0.281 1.00 0.53 H new ATOM 148 N ARG A 9 -5.252 3.222 0.085 1.00 0.16 N ATOM 149 CA ARG A 9 -4.515 2.217 -0.738 1.00 0.17 C ATOM 150 C ARG A 9 -4.792 0.798 -0.189 1.00 0.16 C ATOM 151 O ARG A 9 -4.307 0.478 0.878 1.00 0.20 O ATOM 152 CB ARG A 9 -3.009 2.497 -0.635 1.00 0.22 C ATOM 153 CG ARG A 9 -2.228 1.613 -1.631 1.00 0.31 C ATOM 154 CD ARG A 9 -2.193 2.274 -3.015 1.00 0.88 C ATOM 155 NE ARG A 9 -1.333 1.470 -3.927 1.00 1.07 N ATOM 156 CZ ARG A 9 -1.392 1.663 -5.217 1.00 1.73 C ATOM 157 NH1 ARG A 9 -2.206 2.557 -5.707 1.00 2.25 N ATOM 158 NH2 ARG A 9 -0.636 0.959 -6.016 1.00 2.08 N ATOM 0 H ARG A 9 -4.707 4.039 0.360 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.844 2.283 -1.775 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.813 3.549 -0.842 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.665 2.302 0.381 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -1.212 1.456 -1.269 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.696 0.631 -1.701 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -3.202 2.348 -3.420 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.807 3.290 -2.935 1.00 0.88 H new ATOM 0 HE ARG A 9 -0.698 0.769 -3.544 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -2.797 3.106 -5.082 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -2.252 2.707 -6.715 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -0.001 0.260 -5.632 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -0.681 1.109 -7.024 1.00 2.08 H new ATOM 172 N PRO A 10 -5.544 -0.030 -0.904 1.00 0.16 N ATOM 173 CA PRO A 10 -5.821 -1.397 -0.417 1.00 0.17 C ATOM 174 C PRO A 10 -4.482 -2.130 -0.210 1.00 0.17 C ATOM 175 O PRO A 10 -3.781 -2.336 -1.175 1.00 0.20 O ATOM 176 CB PRO A 10 -6.659 -2.057 -1.540 1.00 0.21 C ATOM 177 CG PRO A 10 -6.971 -0.960 -2.596 1.00 0.24 C ATOM 178 CD PRO A 10 -6.157 0.295 -2.214 1.00 0.23 C ATOM 0 HA PRO A 10 -6.354 -1.421 0.534 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -6.109 -2.881 -1.994 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -7.582 -2.473 -1.136 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -6.702 -1.302 -3.595 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -8.037 -0.735 -2.612 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -5.396 0.515 -2.962 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.797 1.174 -2.143 1.00 0.23 H new ATOM 186 N PRO A 11 -4.146 -2.492 1.025 1.00 0.16 N ATOM 187 CA PRO A 11 -2.878 -3.204 1.310 1.00 0.21 C ATOM 188 C PRO A 11 -2.724 -4.483 0.476 1.00 0.22 C ATOM 189 O PRO A 11 -2.248 -5.491 0.960 1.00 0.26 O ATOM 190 CB PRO A 11 -2.953 -3.533 2.814 1.00 0.25 C ATOM 191 CG PRO A 11 -4.099 -2.690 3.416 1.00 0.20 C ATOM 192 CD PRO A 11 -4.963 -2.213 2.238 1.00 0.15 C ATOM 0 HA PRO A 11 -2.012 -2.594 1.052 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -3.139 -4.596 2.965 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -2.008 -3.302 3.305 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -4.690 -3.283 4.114 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -3.703 -1.841 3.974 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -5.914 -2.745 2.205 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -5.195 -1.151 2.323 1.00 0.15 H new ATOM 200 N LEU A 12 -3.071 -4.439 -0.774 1.00 0.21 N ATOM 201 CA LEU A 12 -2.890 -5.627 -1.640 1.00 0.25 C ATOM 202 C LEU A 12 -1.466 -5.586 -2.127 1.00 0.25 C ATOM 203 O LEU A 12 -0.937 -6.478 -2.758 1.00 0.35 O ATOM 204 CB LEU A 12 -3.892 -5.608 -2.803 1.00 0.27 C ATOM 205 CG LEU A 12 -3.611 -6.760 -3.779 1.00 0.36 C ATOM 206 CD1 LEU A 12 -3.519 -8.090 -3.017 1.00 0.45 C ATOM 207 CD2 LEU A 12 -4.751 -6.835 -4.801 1.00 0.55 C ATOM 0 H LEU A 12 -3.475 -3.624 -1.236 1.00 0.21 H new ATOM 0 HA LEU A 12 -3.078 -6.552 -1.095 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -4.908 -5.692 -2.416 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -3.829 -4.655 -3.329 1.00 0.27 H new ATOM 0 HG LEU A 12 -2.664 -6.580 -4.287 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -3.320 -8.899 -3.720 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -2.711 -8.036 -2.287 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -4.461 -8.280 -2.502 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -4.561 -7.650 -5.499 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -5.693 -7.013 -4.283 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -4.811 -5.895 -5.349 1.00 0.55 H new ATOM 219 N GLU A 13 -0.848 -4.549 -1.721 1.00 0.25 N ATOM 220 CA GLU A 13 0.577 -4.314 -1.981 1.00 0.28 C ATOM 221 C GLU A 13 1.258 -4.814 -0.716 1.00 0.26 C ATOM 222 O GLU A 13 2.424 -5.151 -0.694 1.00 0.25 O ATOM 223 CB GLU A 13 0.832 -2.805 -2.188 1.00 0.33 C ATOM 224 CG GLU A 13 -0.399 -1.979 -1.792 1.00 0.52 C ATOM 225 CD GLU A 13 -1.505 -2.187 -2.831 1.00 0.68 C ATOM 226 OE1 GLU A 13 -1.407 -3.137 -3.591 1.00 1.29 O ATOM 227 OE2 GLU A 13 -2.426 -1.389 -2.856 1.00 1.33 O ATOM 0 H GLU A 13 -1.296 -3.805 -1.186 1.00 0.25 H new ATOM 0 HA GLU A 13 0.944 -4.814 -2.877 1.00 0.28 H new ATOM 0 HB2 GLU A 13 1.690 -2.493 -1.593 1.00 0.33 H new ATOM 0 HB3 GLU A 13 1.081 -2.615 -3.232 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -0.750 -2.280 -0.805 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -0.137 -0.923 -1.729 1.00 0.52 H new ATOM 234 N GLU A 14 0.459 -4.888 0.327 1.00 0.31 N ATOM 235 CA GLU A 14 0.887 -5.386 1.648 1.00 0.36 C ATOM 236 C GLU A 14 2.386 -5.136 1.893 1.00 0.31 C ATOM 237 O GLU A 14 3.056 -5.869 2.589 1.00 0.30 O ATOM 238 CB GLU A 14 0.441 -6.872 1.726 1.00 0.47 C ATOM 239 CG GLU A 14 1.596 -7.880 1.579 1.00 1.42 C ATOM 240 CD GLU A 14 2.473 -7.525 0.377 1.00 2.33 C ATOM 241 OE1 GLU A 14 1.943 -7.461 -0.720 1.00 2.94 O ATOM 242 OE2 GLU A 14 3.661 -7.330 0.573 1.00 2.99 O ATOM 0 H GLU A 14 -0.520 -4.604 0.297 1.00 0.31 H new ATOM 0 HA GLU A 14 0.414 -4.842 2.466 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -0.057 -7.042 2.681 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -0.295 -7.062 0.945 1.00 0.47 H new ATOM 0 HG2 GLU A 14 2.199 -7.885 2.487 1.00 1.42 H new ATOM 0 HG3 GLU A 14 1.194 -8.886 1.458 1.00 1.42 H new ATOM 249 N ASP A 15 2.907 -4.056 1.364 1.00 0.36 N ATOM 250 CA ASP A 15 4.342 -3.726 1.606 1.00 0.46 C ATOM 251 C ASP A 15 4.563 -2.246 1.466 1.00 0.57 C ATOM 252 O ASP A 15 5.558 -1.794 0.933 1.00 0.88 O ATOM 253 CB ASP A 15 5.244 -4.453 0.622 1.00 0.54 C ATOM 254 CG ASP A 15 6.493 -5.006 1.328 1.00 0.81 C ATOM 255 OD1 ASP A 15 6.410 -6.095 1.870 1.00 1.65 O ATOM 256 OD2 ASP A 15 7.507 -4.328 1.311 1.00 1.16 O ATOM 0 H ASP A 15 2.401 -3.392 0.778 1.00 0.36 H new ATOM 0 HA ASP A 15 4.590 -4.046 2.618 1.00 0.46 H new ATOM 0 HB2 ASP A 15 4.695 -5.270 0.154 1.00 0.54 H new ATOM 0 HB3 ASP A 15 5.543 -3.772 -0.175 1.00 0.54 H new ATOM 261 N ASP A 16 3.650 -1.482 1.903 1.00 0.46 N ATOM 262 CA ASP A 16 3.823 -0.041 1.741 1.00 0.60 C ATOM 263 C ASP A 16 3.986 0.217 0.259 1.00 0.77 C ATOM 264 O ASP A 16 4.887 0.897 -0.177 1.00 0.82 O ATOM 265 CB ASP A 16 5.044 0.460 2.526 1.00 0.62 C ATOM 266 CG ASP A 16 4.919 1.966 2.767 1.00 0.84 C ATOM 267 OD1 ASP A 16 4.960 2.707 1.798 1.00 1.29 O ATOM 268 OD2 ASP A 16 4.785 2.354 3.916 1.00 1.51 O ATOM 0 H ASP A 16 2.791 -1.782 2.365 1.00 0.46 H new ATOM 0 HA ASP A 16 2.961 0.498 2.134 1.00 0.60 H new ATOM 0 HB2 ASP A 16 5.117 -0.066 3.478 1.00 0.62 H new ATOM 0 HB3 ASP A 16 5.958 0.245 1.972 1.00 0.62 H new ATOM 273 N GLU A 17 3.094 -0.376 -0.491 1.00 0.96 N ATOM 274 CA GLU A 17 3.080 -0.272 -1.972 1.00 1.28 C ATOM 275 C GLU A 17 3.828 -1.454 -2.597 1.00 1.40 C ATOM 276 O GLU A 17 4.185 -1.377 -3.754 1.00 1.56 O ATOM 277 CB GLU A 17 3.699 1.049 -2.479 1.00 1.58 C ATOM 278 CG GLU A 17 3.158 2.267 -1.672 1.00 2.01 C ATOM 279 CD GLU A 17 2.450 3.260 -2.607 1.00 2.65 C ATOM 280 OE1 GLU A 17 3.117 4.147 -3.113 1.00 3.37 O ATOM 281 OE2 GLU A 17 1.253 3.114 -2.798 1.00 3.00 O ATOM 0 H GLU A 17 2.343 -0.953 -0.114 1.00 0.96 H new ATOM 0 HA GLU A 17 2.033 -0.288 -2.276 1.00 1.28 H new ATOM 0 HB2 GLU A 17 4.784 1.003 -2.391 1.00 1.58 H new ATOM 0 HB3 GLU A 17 3.471 1.179 -3.537 1.00 1.58 H new ATOM 0 HG2 GLU A 17 2.465 1.923 -0.905 1.00 2.01 H new ATOM 0 HG3 GLU A 17 3.981 2.765 -1.159 1.00 2.01 H new ATOM 288 N GLU A 18 4.088 -2.556 -1.877 1.00 1.72 N ATOM 289 CA GLU A 18 4.821 -3.686 -2.548 1.00 2.04 C ATOM 290 C GLU A 18 6.312 -3.340 -2.569 1.00 2.18 C ATOM 291 O GLU A 18 7.087 -3.907 -3.311 1.00 2.34 O ATOM 292 CB GLU A 18 4.294 -3.901 -3.992 1.00 2.61 C ATOM 293 CG GLU A 18 4.304 -5.395 -4.350 1.00 3.01 C ATOM 294 CD GLU A 18 5.682 -5.987 -4.046 1.00 3.74 C ATOM 295 OE1 GLU A 18 5.892 -6.397 -2.916 1.00 4.30 O ATOM 296 OE2 GLU A 18 6.502 -6.021 -4.948 1.00 4.16 O ATOM 0 H GLU A 18 3.832 -2.704 -0.901 1.00 1.72 H new ATOM 0 HA GLU A 18 4.658 -4.613 -1.997 1.00 2.04 H new ATOM 0 HB2 GLU A 18 3.282 -3.507 -4.079 1.00 2.61 H new ATOM 0 HB3 GLU A 18 4.913 -3.347 -4.698 1.00 2.61 H new ATOM 0 HG2 GLU A 18 3.538 -5.921 -3.781 1.00 3.01 H new ATOM 0 HG3 GLU A 18 4.065 -5.528 -5.405 1.00 3.01 H new ATOM 303 N GLY A 19 6.713 -2.400 -1.748 1.00 2.51 N ATOM 304 CA GLY A 19 8.150 -2.009 -1.712 1.00 3.05 C ATOM 305 C GLY A 19 8.451 -1.287 -0.397 1.00 3.68 C ATOM 306 O GLY A 19 7.742 -0.386 0.005 1.00 4.25 O ATOM 0 H GLY A 19 6.107 -1.890 -1.105 1.00 2.51 H new ATOM 0 HA2 GLY A 19 8.781 -2.893 -1.806 1.00 3.05 H new ATOM 0 HA3 GLY A 19 8.382 -1.360 -2.557 1.00 3.05 H new ATOM 310 N GLU A 20 9.498 -1.676 0.277 1.00 3.78 N ATOM 311 CA GLU A 20 9.844 -1.012 1.565 1.00 4.49 C ATOM 312 C GLU A 20 8.622 -1.016 2.485 1.00 5.04 C ATOM 313 O GLU A 20 8.143 0.059 2.806 1.00 5.55 O ATOM 314 CB GLU A 20 10.277 0.431 1.296 1.00 4.64 C ATOM 315 CG GLU A 20 10.967 0.999 2.538 1.00 5.45 C ATOM 316 CD GLU A 20 11.408 2.438 2.264 1.00 5.91 C ATOM 317 OE1 GLU A 20 12.163 2.638 1.328 1.00 6.11 O ATOM 318 OE2 GLU A 20 10.982 3.316 2.997 1.00 6.35 O ATOM 319 OXT GLU A 20 8.186 -2.095 2.852 1.00 5.21 O ATOM 0 H GLU A 20 10.129 -2.425 -0.009 1.00 3.78 H new ATOM 0 HA GLU A 20 10.661 -1.552 2.044 1.00 4.49 H new ATOM 0 HB2 GLU A 20 10.955 0.465 0.443 1.00 4.64 H new ATOM 0 HB3 GLU A 20 9.410 1.040 1.039 1.00 4.64 H new ATOM 0 HG2 GLU A 20 10.287 0.972 3.389 1.00 5.45 H new ATOM 0 HG3 GLU A 20 11.830 0.387 2.800 1.00 5.45 H new TER 326 GLU A 20