USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 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+ -116:sc= 0.0909 (180deg=-0.203) USER MOD Single : A 1 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0421) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.77 X(o=-0.77,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.450 13.817 -0.485 1.00 0.67 N ATOM 2 CA LYS A 1 0.455 13.725 -1.590 1.00 0.47 C ATOM 3 C LYS A 1 -0.959 13.708 -1.002 1.00 0.39 C ATOM 4 O LYS A 1 -1.167 14.042 0.147 1.00 0.49 O ATOM 5 CB LYS A 1 0.696 12.436 -2.388 1.00 0.51 C ATOM 6 CG LYS A 1 1.947 12.585 -3.276 1.00 0.67 C ATOM 7 CD LYS A 1 1.578 13.244 -4.612 1.00 1.46 C ATOM 8 CE LYS A 1 2.807 13.281 -5.521 1.00 1.94 C ATOM 9 NZ LYS A 1 3.746 14.336 -5.043 1.00 2.80 N ATOM 0 H1 LYS A 1 1.971 14.714 -0.561 1.00 0.67 H new ATOM 0 H2 LYS A 1 0.957 13.780 0.430 1.00 0.67 H new ATOM 0 H3 LYS A 1 2.117 13.022 -0.551 1.00 0.67 H new ATOM 0 HA LYS A 1 0.562 14.585 -2.251 1.00 0.47 H new ATOM 0 HB2 LYS A 1 0.824 11.596 -1.705 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -0.174 12.215 -3.007 1.00 0.51 H new ATOM 0 HG2 LYS A 1 2.697 13.186 -2.761 1.00 0.67 H new ATOM 0 HG3 LYS A 1 2.392 11.606 -3.456 1.00 0.67 H new ATOM 0 HD2 LYS A 1 0.773 12.688 -5.093 1.00 1.46 H new ATOM 0 HD3 LYS A 1 1.209 14.255 -4.441 1.00 1.46 H new ATOM 0 HE2 LYS A 1 3.303 12.310 -5.520 1.00 1.94 H new ATOM 0 HE3 LYS A 1 2.507 13.485 -6.549 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 4.514 14.456 -5.734 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 3.233 15.235 -4.936 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 4.146 14.055 -4.125 1.00 2.80 H new ATOM 25 N VAL A 2 -1.932 13.326 -1.783 1.00 0.27 N ATOM 26 CA VAL A 2 -3.331 13.291 -1.270 1.00 0.27 C ATOM 27 C VAL A 2 -3.511 12.079 -0.351 1.00 0.25 C ATOM 28 O VAL A 2 -4.106 11.089 -0.728 1.00 0.33 O ATOM 29 CB VAL A 2 -4.302 13.193 -2.451 1.00 0.39 C ATOM 30 CG1 VAL A 2 -4.450 14.566 -3.113 1.00 1.27 C ATOM 31 CG2 VAL A 2 -3.759 12.192 -3.476 1.00 1.44 C ATOM 0 H VAL A 2 -1.819 13.037 -2.754 1.00 0.27 H new ATOM 0 HA VAL A 2 -3.536 14.201 -0.706 1.00 0.27 H new ATOM 0 HB VAL A 2 -5.275 12.858 -2.091 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -5.141 14.493 -3.953 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -4.836 15.281 -2.386 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -3.478 14.904 -3.472 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -4.449 12.122 -4.317 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -2.786 12.529 -3.833 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -3.655 11.213 -3.009 1.00 1.44 H new ATOM 41 N GLY A 3 -3.002 12.160 0.855 1.00 0.21 N ATOM 42 CA GLY A 3 -3.131 11.027 1.826 1.00 0.27 C ATOM 43 C GLY A 3 -4.514 10.409 1.735 1.00 0.28 C ATOM 44 O GLY A 3 -4.693 9.220 1.860 1.00 0.37 O ATOM 0 H GLY A 3 -2.497 12.971 1.212 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.373 10.272 1.616 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -2.952 11.386 2.840 1.00 0.27 H new ATOM 48 N PHE A 4 -5.465 11.241 1.499 1.00 0.22 N ATOM 49 CA PHE A 4 -6.881 10.846 1.359 1.00 0.30 C ATOM 50 C PHE A 4 -7.057 9.435 0.880 1.00 0.28 C ATOM 51 O PHE A 4 -7.606 8.552 1.509 1.00 0.35 O ATOM 52 CB PHE A 4 -7.448 11.695 0.215 1.00 0.34 C ATOM 53 CG PHE A 4 -7.891 13.028 0.728 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.163 13.128 1.275 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.054 14.140 0.661 1.00 1.38 C ATOM 56 CE1 PHE A 4 -9.618 14.356 1.768 1.00 0.91 C ATOM 57 CE2 PHE A 4 -7.500 15.374 1.151 1.00 1.50 C ATOM 58 CZ PHE A 4 -8.785 15.482 1.706 1.00 0.57 C ATOM 0 H PHE A 4 -5.310 12.243 1.390 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.355 10.966 2.333 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.691 11.828 -0.558 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.289 11.178 -0.248 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.801 12.258 1.320 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.066 14.051 0.233 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.607 14.436 2.195 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -6.857 16.240 1.102 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.132 16.432 2.085 1.00 0.57 H new ATOM 68 N PHE A 5 -6.685 9.331 -0.326 1.00 0.25 N ATOM 69 CA PHE A 5 -6.849 8.175 -1.114 1.00 0.29 C ATOM 70 C PHE A 5 -5.594 7.361 -0.991 1.00 0.32 C ATOM 71 O PHE A 5 -5.591 6.145 -1.041 1.00 0.49 O ATOM 72 CB PHE A 5 -7.048 8.772 -2.501 1.00 0.30 C ATOM 73 CG PHE A 5 -6.695 7.777 -3.559 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.353 7.584 -3.836 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.677 7.066 -4.250 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.964 6.666 -4.818 1.00 0.75 C ATOM 77 CE2 PHE A 5 -7.300 6.144 -5.235 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.940 5.944 -5.519 1.00 0.60 C ATOM 0 H PHE A 5 -6.229 10.094 -0.826 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.668 7.507 -0.846 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -8.085 9.087 -2.622 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.430 9.663 -2.611 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.605 8.143 -3.293 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.722 7.226 -4.027 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.917 6.514 -5.035 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -8.053 5.589 -5.774 1.00 0.95 H new ATOM 0 HZ PHE A 5 -5.645 5.234 -6.278 1.00 0.60 H new ATOM 88 N LYS A 6 -4.527 8.049 -0.788 1.00 0.26 N ATOM 89 CA LYS A 6 -3.242 7.355 -0.609 1.00 0.28 C ATOM 90 C LYS A 6 -3.379 6.556 0.682 1.00 0.26 C ATOM 91 O LYS A 6 -2.594 5.678 0.981 1.00 0.31 O ATOM 92 CB LYS A 6 -2.102 8.395 -0.527 1.00 0.32 C ATOM 93 CG LYS A 6 -1.185 8.294 -1.755 1.00 0.41 C ATOM 94 CD LYS A 6 -0.240 7.098 -1.598 1.00 0.42 C ATOM 95 CE LYS A 6 0.748 7.072 -2.766 1.00 1.18 C ATOM 96 NZ LYS A 6 1.492 5.781 -2.759 1.00 1.84 N ATOM 0 H LYS A 6 -4.486 9.067 -0.738 1.00 0.26 H new ATOM 0 HA LYS A 6 -3.001 6.692 -1.440 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.523 9.399 -0.463 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.521 8.234 0.381 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.783 8.181 -2.659 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.609 9.213 -1.867 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.299 7.168 -0.653 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -0.812 6.170 -1.571 1.00 0.42 H new ATOM 0 HE2 LYS A 6 0.215 7.192 -3.709 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.445 7.906 -2.685 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 2.164 5.763 -3.553 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 2.012 5.685 -1.863 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 0.820 4.993 -2.856 1.00 1.84 H new ATOM 110 N ARG A 7 -4.409 6.853 1.434 1.00 0.23 N ATOM 111 CA ARG A 7 -4.666 6.127 2.695 1.00 0.22 C ATOM 112 C ARG A 7 -5.737 5.073 2.424 1.00 0.17 C ATOM 113 O ARG A 7 -5.936 4.149 3.188 1.00 0.15 O ATOM 114 CB ARG A 7 -5.178 7.125 3.731 1.00 0.25 C ATOM 115 CG ARG A 7 -3.999 7.873 4.371 1.00 0.75 C ATOM 116 CD ARG A 7 -3.154 6.914 5.243 1.00 0.27 C ATOM 117 NE ARG A 7 -2.907 7.531 6.585 1.00 0.84 N ATOM 118 CZ ARG A 7 -2.483 8.764 6.698 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.199 9.463 5.634 1.00 1.42 N ATOM 120 NH2 ARG A 7 -2.326 9.288 7.882 1.00 2.18 N ATOM 0 H ARG A 7 -5.089 7.582 1.216 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.759 5.649 3.065 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.856 7.836 3.259 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.748 6.603 4.500 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.374 8.311 3.593 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -4.372 8.695 4.982 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -3.673 5.963 5.360 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -2.205 6.701 4.751 1.00 0.27 H new ATOM 0 HE ARG A 7 -3.072 6.980 7.427 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.307 9.049 4.708 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -1.869 10.424 5.728 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -2.533 8.737 8.715 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -1.996 10.249 7.975 1.00 2.18 H new ATOM 134 N ASN A 8 -6.424 5.219 1.331 1.00 0.18 N ATOM 135 CA ASN A 8 -7.493 4.247 0.974 1.00 0.17 C ATOM 136 C ASN A 8 -6.860 2.998 0.361 1.00 0.15 C ATOM 137 O ASN A 8 -7.548 2.092 -0.068 1.00 0.15 O ATOM 138 CB ASN A 8 -8.446 4.887 -0.039 1.00 0.20 C ATOM 139 CG ASN A 8 -9.471 3.850 -0.503 1.00 0.21 C ATOM 140 OD1 ASN A 8 -10.227 3.329 0.293 1.00 0.48 O ATOM 141 ND2 ASN A 8 -9.527 3.526 -1.765 1.00 0.53 N ATOM 0 H ASN A 8 -6.291 5.977 0.662 1.00 0.18 H new ATOM 0 HA ASN A 8 -8.048 3.970 1.870 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.954 5.739 0.412 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -7.885 5.266 -0.893 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.206 2.835 -2.084 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -8.892 3.964 -2.433 1.00 0.53 H new ATOM 148 N ARG A 9 -5.550 2.944 0.318 1.00 0.16 N ATOM 149 CA ARG A 9 -4.841 1.756 -0.264 1.00 0.17 C ATOM 150 C ARG A 9 -3.850 1.194 0.795 1.00 0.16 C ATOM 151 O ARG A 9 -2.675 1.486 0.739 1.00 0.20 O ATOM 152 CB ARG A 9 -4.076 2.220 -1.547 1.00 0.22 C ATOM 153 CG ARG A 9 -4.178 1.173 -2.703 1.00 0.31 C ATOM 154 CD ARG A 9 -5.249 1.602 -3.718 1.00 0.88 C ATOM 155 NE ARG A 9 -5.378 0.559 -4.774 1.00 1.07 N ATOM 156 CZ ARG A 9 -6.417 0.555 -5.563 1.00 1.73 C ATOM 157 NH1 ARG A 9 -7.345 1.463 -5.425 1.00 2.25 N ATOM 158 NH2 ARG A 9 -6.528 -0.357 -6.490 1.00 2.08 N ATOM 0 H ARG A 9 -4.934 3.679 0.665 1.00 0.16 H new ATOM 0 HA ARG A 9 -5.548 0.971 -0.532 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -4.481 3.174 -1.885 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -3.027 2.388 -1.302 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -3.213 1.076 -3.201 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -4.426 0.193 -2.295 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -6.205 1.746 -3.215 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -4.978 2.558 -4.167 1.00 0.88 H new ATOM 0 HE ARG A 9 -4.654 -0.152 -4.880 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -7.258 2.175 -4.700 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -8.157 1.460 -6.042 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -5.803 -1.066 -6.597 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -7.340 -0.361 -7.107 1.00 2.08 H new ATOM 172 N PRO A 10 -4.342 0.403 1.736 1.00 0.16 N ATOM 173 CA PRO A 10 -3.472 -0.193 2.783 1.00 0.17 C ATOM 174 C PRO A 10 -2.554 -1.269 2.149 1.00 0.17 C ATOM 175 O PRO A 10 -3.033 -2.079 1.396 1.00 0.20 O ATOM 176 CB PRO A 10 -4.459 -0.833 3.791 1.00 0.21 C ATOM 177 CG PRO A 10 -5.892 -0.707 3.192 1.00 0.24 C ATOM 178 CD PRO A 10 -5.775 0.058 1.853 1.00 0.23 C ATOM 0 HA PRO A 10 -2.820 0.538 3.262 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -4.206 -1.879 3.962 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -4.402 -0.329 4.756 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -6.328 -1.693 3.032 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -6.549 -0.175 3.880 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -6.103 -0.558 1.016 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.398 0.952 1.853 1.00 0.23 H new ATOM 186 N PRO A 11 -1.267 -1.264 2.462 1.00 0.16 N ATOM 187 CA PRO A 11 -0.323 -2.257 1.897 1.00 0.21 C ATOM 188 C PRO A 11 -0.898 -3.674 1.874 1.00 0.22 C ATOM 189 O PRO A 11 -1.156 -4.300 2.881 1.00 0.26 O ATOM 190 CB PRO A 11 0.906 -2.153 2.809 1.00 0.25 C ATOM 191 CG PRO A 11 0.833 -0.776 3.512 1.00 0.20 C ATOM 192 CD PRO A 11 -0.628 -0.297 3.394 1.00 0.15 C ATOM 0 HA PRO A 11 -0.093 -2.052 0.852 1.00 0.21 H new ATOM 0 HB2 PRO A 11 0.912 -2.960 3.542 1.00 0.25 H new ATOM 0 HB3 PRO A 11 1.825 -2.242 2.229 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.130 -0.859 4.557 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.513 -0.065 3.043 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -1.124 -0.295 4.365 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -0.681 0.721 3.007 1.00 0.15 H new ATOM 200 N LEU A 12 -1.040 -4.145 0.679 1.00 0.21 N ATOM 201 CA LEU A 12 -1.541 -5.498 0.359 1.00 0.25 C ATOM 202 C LEU A 12 -1.610 -5.472 -1.148 1.00 0.25 C ATOM 203 O LEU A 12 -2.674 -5.545 -1.729 1.00 0.35 O ATOM 204 CB LEU A 12 -2.933 -5.759 0.990 1.00 0.27 C ATOM 205 CG LEU A 12 -3.134 -7.265 1.242 1.00 0.36 C ATOM 206 CD1 LEU A 12 -2.933 -8.037 -0.067 1.00 0.45 C ATOM 207 CD2 LEU A 12 -2.143 -7.775 2.313 1.00 0.55 C ATOM 0 H LEU A 12 -0.810 -3.601 -0.152 1.00 0.21 H new ATOM 0 HA LEU A 12 -0.910 -6.296 0.751 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -3.022 -5.212 1.928 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -3.715 -5.387 0.328 1.00 0.27 H new ATOM 0 HG LEU A 12 -4.148 -7.427 1.607 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -3.076 -9.102 0.113 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -3.657 -7.694 -0.806 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -1.924 -7.864 -0.440 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -2.301 -8.841 2.477 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -1.121 -7.608 1.972 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -2.307 -7.236 3.246 1.00 0.55 H new ATOM 219 N GLU A 13 -0.469 -5.238 -1.803 1.00 0.25 N ATOM 220 CA GLU A 13 -0.480 -5.048 -3.231 1.00 0.28 C ATOM 221 C GLU A 13 -1.553 -4.001 -3.395 1.00 0.26 C ATOM 222 O GLU A 13 -2.400 -4.025 -4.267 1.00 0.25 O ATOM 223 CB GLU A 13 -0.804 -6.364 -3.845 1.00 0.33 C ATOM 224 CG GLU A 13 -0.022 -7.477 -3.140 1.00 0.52 C ATOM 225 CD GLU A 13 -0.119 -8.766 -3.959 1.00 0.68 C ATOM 226 OE1 GLU A 13 -0.915 -8.799 -4.882 1.00 1.33 O ATOM 227 OE2 GLU A 13 0.606 -9.697 -3.648 1.00 1.29 O ATOM 0 H GLU A 13 0.450 -5.179 -1.365 1.00 0.25 H new ATOM 0 HA GLU A 13 0.447 -4.724 -3.704 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -1.874 -6.556 -3.770 1.00 0.33 H new ATOM 0 HB3 GLU A 13 -0.556 -6.350 -4.906 1.00 0.33 H new ATOM 0 HG2 GLU A 13 1.022 -7.185 -3.024 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -0.421 -7.639 -2.139 1.00 0.52 H new ATOM 234 N GLU A 14 -1.563 -3.159 -2.383 1.00 0.31 N ATOM 235 CA GLU A 14 -2.601 -2.158 -2.214 1.00 0.36 C ATOM 236 C GLU A 14 -1.933 -0.876 -1.641 1.00 0.31 C ATOM 237 O GLU A 14 -2.557 -0.008 -1.091 1.00 0.30 O ATOM 238 CB GLU A 14 -3.569 -2.902 -1.251 1.00 0.47 C ATOM 239 CG GLU A 14 -4.663 -2.017 -0.630 1.00 1.42 C ATOM 240 CD GLU A 14 -5.817 -1.832 -1.624 1.00 2.33 C ATOM 241 OE1 GLU A 14 -5.553 -1.837 -2.814 1.00 2.99 O ATOM 242 OE2 GLU A 14 -6.942 -1.687 -1.174 1.00 2.94 O ATOM 0 H GLU A 14 -0.852 -3.148 -1.652 1.00 0.31 H new ATOM 0 HA GLU A 14 -3.132 -1.809 -3.100 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -4.046 -3.717 -1.795 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -2.986 -3.353 -0.448 1.00 0.47 H new ATOM 0 HG2 GLU A 14 -5.033 -2.473 0.288 1.00 1.42 H new ATOM 0 HG3 GLU A 14 -4.247 -1.047 -0.359 1.00 1.42 H new ATOM 249 N ASP A 15 -0.637 -0.745 -1.808 1.00 0.36 N ATOM 250 CA ASP A 15 0.072 0.484 -1.315 1.00 0.46 C ATOM 251 C ASP A 15 1.539 0.433 -1.729 1.00 0.57 C ATOM 252 O ASP A 15 2.005 -0.556 -2.258 1.00 0.88 O ATOM 253 CB ASP A 15 -0.020 0.579 0.213 1.00 0.54 C ATOM 254 CG ASP A 15 -0.101 2.045 0.660 1.00 0.81 C ATOM 255 OD1 ASP A 15 -0.835 2.796 0.038 1.00 1.65 O ATOM 256 OD2 ASP A 15 0.573 2.390 1.617 1.00 1.16 O ATOM 0 H ASP A 15 -0.039 -1.434 -2.264 1.00 0.36 H new ATOM 0 HA ASP A 15 -0.405 1.360 -1.755 1.00 0.46 H new ATOM 0 HB2 ASP A 15 -0.898 0.037 0.564 1.00 0.54 H new ATOM 0 HB3 ASP A 15 0.850 0.103 0.665 1.00 0.54 H new ATOM 261 N ASP A 16 2.270 1.496 -1.485 1.00 0.46 N ATOM 262 CA ASP A 16 3.717 1.528 -1.866 1.00 0.60 C ATOM 263 C ASP A 16 3.857 0.907 -3.251 1.00 0.77 C ATOM 264 O ASP A 16 4.608 -0.025 -3.454 1.00 0.82 O ATOM 265 CB ASP A 16 4.533 0.723 -0.852 1.00 0.62 C ATOM 266 CG ASP A 16 4.708 1.541 0.429 1.00 0.84 C ATOM 267 OD1 ASP A 16 4.106 2.598 0.521 1.00 1.29 O ATOM 268 OD2 ASP A 16 5.441 1.096 1.297 1.00 1.51 O ATOM 0 H ASP A 16 1.924 2.345 -1.037 1.00 0.46 H new ATOM 0 HA ASP A 16 4.084 2.554 -1.875 1.00 0.60 H new ATOM 0 HB2 ASP A 16 4.029 -0.218 -0.629 1.00 0.62 H new ATOM 0 HB3 ASP A 16 5.507 0.472 -1.271 1.00 0.62 H new ATOM 273 N GLU A 17 3.088 1.386 -4.190 1.00 0.96 N ATOM 274 CA GLU A 17 3.122 0.791 -5.546 1.00 1.28 C ATOM 275 C GLU A 17 2.702 -0.670 -5.403 1.00 1.40 C ATOM 276 O GLU A 17 3.287 -1.558 -5.990 1.00 1.56 O ATOM 277 CB GLU A 17 4.535 0.883 -6.138 1.00 1.58 C ATOM 278 CG GLU A 17 5.134 2.259 -5.828 1.00 2.01 C ATOM 279 CD GLU A 17 6.355 2.498 -6.717 1.00 2.65 C ATOM 280 OE1 GLU A 17 6.190 2.514 -7.926 1.00 3.37 O ATOM 281 OE2 GLU A 17 7.436 2.661 -6.175 1.00 3.00 O ATOM 0 H GLU A 17 2.439 2.164 -4.072 1.00 0.96 H new ATOM 0 HA GLU A 17 2.451 1.325 -6.218 1.00 1.28 H new ATOM 0 HB2 GLU A 17 5.166 0.098 -5.722 1.00 1.58 H new ATOM 0 HB3 GLU A 17 4.500 0.725 -7.216 1.00 1.58 H new ATOM 0 HG2 GLU A 17 4.390 3.037 -5.997 1.00 2.01 H new ATOM 0 HG3 GLU A 17 5.420 2.314 -4.778 1.00 2.01 H new ATOM 288 N GLU A 18 1.689 -0.925 -4.603 1.00 1.72 N ATOM 289 CA GLU A 18 1.232 -2.311 -4.397 1.00 2.04 C ATOM 290 C GLU A 18 2.439 -3.166 -4.007 1.00 2.18 C ATOM 291 O GLU A 18 2.874 -4.024 -4.749 1.00 2.34 O ATOM 292 CB GLU A 18 0.616 -2.806 -5.693 1.00 2.61 C ATOM 293 CG GLU A 18 -0.459 -1.823 -6.170 1.00 3.01 C ATOM 294 CD GLU A 18 0.200 -0.595 -6.804 1.00 3.74 C ATOM 295 OE1 GLU A 18 0.940 -0.771 -7.759 1.00 4.16 O ATOM 296 OE2 GLU A 18 -0.046 0.499 -6.325 1.00 4.30 O ATOM 0 H GLU A 18 1.166 -0.217 -4.087 1.00 1.72 H new ATOM 0 HA GLU A 18 0.487 -2.370 -3.603 1.00 2.04 H new ATOM 0 HB2 GLU A 18 1.388 -2.912 -6.455 1.00 2.61 H new ATOM 0 HB3 GLU A 18 0.178 -3.793 -5.544 1.00 2.61 H new ATOM 0 HG2 GLU A 18 -1.113 -2.309 -6.894 1.00 3.01 H new ATOM 0 HG3 GLU A 18 -1.083 -1.518 -5.330 1.00 3.01 H new ATOM 303 N GLY A 19 2.981 -2.934 -2.841 1.00 2.51 N ATOM 304 CA GLY A 19 4.161 -3.729 -2.394 1.00 3.05 C ATOM 305 C GLY A 19 5.205 -3.774 -3.511 1.00 3.68 C ATOM 306 O GLY A 19 5.262 -2.902 -4.356 1.00 4.25 O ATOM 0 H GLY A 19 2.657 -2.228 -2.179 1.00 2.51 H new ATOM 0 HA2 GLY A 19 4.593 -3.284 -1.497 1.00 3.05 H new ATOM 0 HA3 GLY A 19 3.852 -4.741 -2.131 1.00 3.05 H new ATOM 310 N GLU A 20 6.031 -4.783 -3.522 1.00 3.78 N ATOM 311 CA GLU A 20 7.071 -4.883 -4.585 1.00 4.49 C ATOM 312 C GLU A 20 6.395 -5.089 -5.941 1.00 5.04 C ATOM 313 O GLU A 20 5.178 -5.028 -5.991 1.00 5.55 O ATOM 314 CB GLU A 20 7.992 -6.067 -4.288 1.00 4.64 C ATOM 315 CG GLU A 20 7.148 -7.306 -3.978 1.00 5.45 C ATOM 316 CD GLU A 20 8.057 -8.531 -3.872 1.00 5.91 C ATOM 317 OE1 GLU A 20 8.767 -8.633 -2.886 1.00 6.11 O ATOM 318 OE2 GLU A 20 8.027 -9.346 -4.779 1.00 6.35 O ATOM 319 OXT GLU A 20 7.107 -5.305 -6.909 1.00 5.21 O ATOM 0 H GLU A 20 6.031 -5.543 -2.841 1.00 3.78 H new ATOM 0 HA GLU A 20 7.657 -3.964 -4.607 1.00 4.49 H new ATOM 0 HB2 GLU A 20 8.640 -6.260 -5.143 1.00 4.64 H new ATOM 0 HB3 GLU A 20 8.640 -5.834 -3.443 1.00 4.64 H new ATOM 0 HG2 GLU A 20 6.603 -7.163 -3.045 1.00 5.45 H new ATOM 0 HG3 GLU A 20 6.405 -7.458 -4.761 1.00 5.45 H new TER 326 GLU A 20