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+ -140:sc=-0.00181 (180deg=-0.33) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -0.0187 (180deg=-0.294) USER MOD Single : A 8 ASN : amide:sc= -0.0586 X(o=-0.059,f=-0.083) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.027 16.247 0.086 1.00 0.67 N ATOM 2 CA LYS A 1 -0.149 14.959 -0.645 1.00 0.47 C ATOM 3 C LYS A 1 -1.612 14.521 -0.561 1.00 0.39 C ATOM 4 O LYS A 1 -2.328 14.883 0.351 1.00 0.49 O ATOM 5 CB LYS A 1 0.742 13.889 -0.011 1.00 0.51 C ATOM 6 CG LYS A 1 2.198 14.358 -0.031 1.00 0.67 C ATOM 7 CD LYS A 1 3.124 13.171 0.253 1.00 1.46 C ATOM 8 CE LYS A 1 2.867 12.645 1.668 1.00 1.94 C ATOM 9 NZ LYS A 1 4.004 11.779 2.089 1.00 2.80 N ATOM 0 H1 LYS A 1 0.673 16.863 -0.447 1.00 0.67 H new ATOM 0 H2 LYS A 1 -0.895 16.717 0.188 1.00 0.67 H new ATOM 0 H3 LYS A 1 0.426 16.060 1.028 1.00 0.67 H new ATOM 0 HA LYS A 1 0.130 15.092 -1.690 1.00 0.47 H new ATOM 0 HB2 LYS A 1 0.425 13.698 1.014 1.00 0.51 H new ATOM 0 HB3 LYS A 1 0.644 12.950 -0.556 1.00 0.51 H new ATOM 0 HG2 LYS A 1 2.437 14.795 -1.001 1.00 0.67 H new ATOM 0 HG3 LYS A 1 2.350 15.138 0.716 1.00 0.67 H new ATOM 0 HD2 LYS A 1 2.952 12.380 -0.477 1.00 1.46 H new ATOM 0 HD3 LYS A 1 4.165 13.477 0.152 1.00 1.46 H new ATOM 0 HE2 LYS A 1 2.753 13.478 2.362 1.00 1.94 H new ATOM 0 HE3 LYS A 1 1.936 12.079 1.694 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 3.831 11.421 3.050 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 4.092 10.978 1.432 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 4.884 12.333 2.079 1.00 2.80 H new ATOM 25 N VAL A 2 -2.061 13.742 -1.507 1.00 0.27 N ATOM 26 CA VAL A 2 -3.478 13.279 -1.481 1.00 0.27 C ATOM 27 C VAL A 2 -3.617 12.121 -0.493 1.00 0.25 C ATOM 28 O VAL A 2 -4.156 11.082 -0.818 1.00 0.33 O ATOM 29 CB VAL A 2 -3.885 12.809 -2.879 1.00 0.39 C ATOM 30 CG1 VAL A 2 -4.064 14.021 -3.794 1.00 1.27 C ATOM 31 CG2 VAL A 2 -2.795 11.899 -3.445 1.00 1.44 C ATOM 0 H VAL A 2 -1.509 13.406 -2.296 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.124 14.100 -1.171 1.00 0.27 H new ATOM 0 HB VAL A 2 -4.824 12.259 -2.819 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.354 13.685 -4.790 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -4.840 14.671 -3.390 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -3.126 14.572 -3.856 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.083 11.563 -4.441 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -1.856 12.450 -3.505 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.668 11.035 -2.793 1.00 1.44 H new ATOM 41 N GLY A 3 -3.134 12.299 0.712 1.00 0.21 N ATOM 42 CA GLY A 3 -3.224 11.222 1.748 1.00 0.27 C ATOM 43 C GLY A 3 -4.570 10.528 1.675 1.00 0.28 C ATOM 44 O GLY A 3 -4.688 9.338 1.854 1.00 0.37 O ATOM 0 H GLY A 3 -2.676 13.155 1.026 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.425 10.496 1.597 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.082 11.650 2.740 1.00 0.27 H new ATOM 48 N PHE A 4 -5.560 11.296 1.389 1.00 0.22 N ATOM 49 CA PHE A 4 -6.950 10.820 1.254 1.00 0.30 C ATOM 50 C PHE A 4 -7.048 9.386 0.825 1.00 0.28 C ATOM 51 O PHE A 4 -7.550 8.496 1.487 1.00 0.35 O ATOM 52 CB PHE A 4 -7.549 11.599 0.075 1.00 0.34 C ATOM 53 CG PHE A 4 -8.063 12.925 0.538 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.347 12.981 1.063 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.279 14.073 0.447 1.00 1.38 C ATOM 56 CE1 PHE A 4 -9.867 14.201 1.510 1.00 0.91 C ATOM 57 CE2 PHE A 4 -7.789 15.299 0.893 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.086 15.363 1.425 1.00 0.57 C ATOM 0 H PHE A 4 -5.457 12.299 1.233 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.438 10.946 2.220 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.793 11.744 -0.696 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.358 11.025 -0.376 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.944 12.083 1.126 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.282 14.018 0.034 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.866 14.248 1.919 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.186 16.192 0.828 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.483 16.307 1.769 1.00 0.57 H new ATOM 68 N PHE A 5 -6.667 9.259 -0.374 1.00 0.25 N ATOM 69 CA PHE A 5 -6.765 8.068 -1.122 1.00 0.29 C ATOM 70 C PHE A 5 -5.478 7.318 -0.950 1.00 0.32 C ATOM 71 O PHE A 5 -5.416 6.106 -0.991 1.00 0.49 O ATOM 72 CB PHE A 5 -6.969 8.603 -2.530 1.00 0.30 C ATOM 73 CG PHE A 5 -6.559 7.585 -3.546 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.207 7.440 -3.799 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.501 6.805 -4.219 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.765 6.503 -4.740 1.00 0.75 C ATOM 77 CE2 PHE A 5 -7.070 5.863 -5.162 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.699 5.712 -5.424 1.00 0.60 C ATOM 0 H PHE A 5 -6.251 10.027 -0.900 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.557 7.373 -0.842 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -8.016 8.868 -2.676 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.387 9.515 -2.666 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.491 8.051 -3.269 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.554 6.927 -4.014 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.709 6.390 -4.938 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.791 5.254 -5.687 1.00 0.95 H new ATOM 0 HZ PHE A 5 -5.364 4.987 -6.152 1.00 0.60 H new ATOM 88 N LYS A 6 -4.452 8.059 -0.713 1.00 0.26 N ATOM 89 CA LYS A 6 -3.146 7.423 -0.480 1.00 0.28 C ATOM 90 C LYS A 6 -3.277 6.690 0.849 1.00 0.26 C ATOM 91 O LYS A 6 -2.449 5.884 1.225 1.00 0.31 O ATOM 92 CB LYS A 6 -2.043 8.505 -0.439 1.00 0.32 C ATOM 93 CG LYS A 6 -1.104 8.373 -1.647 1.00 0.41 C ATOM 94 CD LYS A 6 -0.123 7.217 -1.419 1.00 0.42 C ATOM 95 CE LYS A 6 0.896 7.179 -2.559 1.00 1.18 C ATOM 96 NZ LYS A 6 0.199 6.863 -3.838 1.00 1.84 N ATOM 0 H LYS A 6 -4.460 9.078 -0.670 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.868 6.727 -1.271 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.499 9.495 -0.433 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.471 8.412 0.484 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.684 8.196 -2.553 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.556 9.303 -1.796 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.388 7.343 -0.465 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -0.664 6.272 -1.369 1.00 0.42 H new ATOM 0 HE2 LYS A 6 1.406 8.139 -2.638 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.660 6.429 -2.354 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 0.899 6.588 -4.556 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -0.467 6.079 -3.686 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -0.322 7.701 -4.166 1.00 1.84 H new ATOM 110 N ARG A 7 -4.351 6.963 1.551 1.00 0.23 N ATOM 111 CA ARG A 7 -4.606 6.292 2.847 1.00 0.22 C ATOM 112 C ARG A 7 -5.556 5.124 2.594 1.00 0.17 C ATOM 113 O ARG A 7 -5.663 4.203 3.380 1.00 0.15 O ATOM 114 CB ARG A 7 -5.268 7.297 3.799 1.00 0.25 C ATOM 115 CG ARG A 7 -4.200 8.074 4.582 1.00 0.75 C ATOM 116 CD ARG A 7 -4.844 9.288 5.260 1.00 0.27 C ATOM 117 NE ARG A 7 -3.777 10.200 5.793 1.00 0.84 N ATOM 118 CZ ARG A 7 -2.881 9.786 6.648 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.987 8.611 7.205 1.00 1.42 N ATOM 120 NH2 ARG A 7 -1.899 10.575 6.988 1.00 2.18 N ATOM 0 H ARG A 7 -5.067 7.633 1.269 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.678 5.931 3.289 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.889 7.990 3.232 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.926 6.773 4.491 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.741 7.428 5.330 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.406 8.399 3.910 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -5.470 9.824 4.547 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -5.494 8.960 6.072 1.00 0.27 H new ATOM 0 HE ARG A 7 -3.751 11.170 5.478 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -3.775 8.006 6.974 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.282 8.297 7.872 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -1.834 11.510 6.586 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -1.197 10.256 7.655 1.00 2.18 H new ATOM 134 N ASN A 8 -6.247 5.172 1.497 1.00 0.18 N ATOM 135 CA ASN A 8 -7.210 4.082 1.160 1.00 0.17 C ATOM 136 C ASN A 8 -6.484 2.961 0.416 1.00 0.15 C ATOM 137 O ASN A 8 -7.062 1.939 0.110 1.00 0.15 O ATOM 138 CB ASN A 8 -8.325 4.643 0.274 1.00 0.20 C ATOM 139 CG ASN A 8 -9.489 3.653 0.226 1.00 0.21 C ATOM 140 OD1 ASN A 8 -10.131 3.402 1.226 1.00 0.48 O ATOM 141 ND2 ASN A 8 -9.790 3.073 -0.903 1.00 0.53 N ATOM 0 H ASN A 8 -6.190 5.923 0.810 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.639 3.684 2.080 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.666 5.602 0.664 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -7.947 4.825 -0.732 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.564 2.410 -0.945 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -9.252 3.283 -1.744 1.00 0.53 H new ATOM 148 N ARG A 9 -5.222 3.152 0.125 1.00 0.16 N ATOM 149 CA ARG A 9 -4.434 2.107 -0.604 1.00 0.17 C ATOM 150 C ARG A 9 -4.795 0.702 -0.068 1.00 0.16 C ATOM 151 O ARG A 9 -4.366 0.352 1.013 1.00 0.20 O ATOM 152 CB ARG A 9 -2.944 2.358 -0.358 1.00 0.22 C ATOM 153 CG ARG A 9 -2.118 1.453 -1.285 1.00 0.31 C ATOM 154 CD ARG A 9 -0.603 1.598 -0.990 1.00 0.88 C ATOM 155 NE ARG A 9 0.024 0.245 -0.799 1.00 1.07 N ATOM 156 CZ ARG A 9 -0.433 -0.610 0.078 1.00 1.73 C ATOM 157 NH1 ARG A 9 -1.413 -0.281 0.873 1.00 2.25 N ATOM 158 NH2 ARG A 9 0.109 -1.790 0.176 1.00 2.08 N ATOM 0 H ARG A 9 -4.698 3.994 0.363 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.663 2.157 -1.668 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.704 3.405 -0.544 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.696 2.154 0.684 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -2.421 0.415 -1.151 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.317 1.712 -2.325 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.114 2.120 -1.812 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -0.456 2.204 -0.096 1.00 0.88 H new ATOM 0 HE ARG A 9 0.829 -0.013 -1.370 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -1.828 0.649 0.813 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -1.764 -0.953 1.555 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.888 -2.045 -0.431 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -0.246 -2.459 0.859 1.00 2.08 H new ATOM 172 N PRO A 10 -5.581 -0.076 -0.806 1.00 0.16 N ATOM 173 CA PRO A 10 -5.972 -1.421 -0.333 1.00 0.17 C ATOM 174 C PRO A 10 -4.744 -2.361 -0.315 1.00 0.17 C ATOM 175 O PRO A 10 -3.986 -2.363 -1.264 1.00 0.20 O ATOM 176 CB PRO A 10 -7.023 -1.912 -1.361 1.00 0.21 C ATOM 177 CG PRO A 10 -7.091 -0.858 -2.504 1.00 0.24 C ATOM 178 CD PRO A 10 -6.136 0.297 -2.130 1.00 0.23 C ATOM 0 HA PRO A 10 -6.369 -1.406 0.682 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -6.744 -2.889 -1.757 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -7.998 -2.026 -0.887 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -6.799 -1.304 -3.455 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -8.110 -0.489 -2.625 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -5.345 0.411 -2.871 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.667 1.248 -2.082 1.00 0.23 H new ATOM 186 N PRO A 11 -4.587 -3.155 0.740 1.00 0.16 N ATOM 187 CA PRO A 11 -3.472 -4.123 0.828 1.00 0.21 C ATOM 188 C PRO A 11 -3.381 -4.985 -0.443 1.00 0.22 C ATOM 189 O PRO A 11 -3.820 -4.619 -1.513 1.00 0.26 O ATOM 190 CB PRO A 11 -3.831 -4.992 2.049 1.00 0.25 C ATOM 191 CG PRO A 11 -4.900 -4.231 2.864 1.00 0.20 C ATOM 192 CD PRO A 11 -5.480 -3.153 1.933 1.00 0.15 C ATOM 0 HA PRO A 11 -2.503 -3.632 0.925 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -4.211 -5.962 1.730 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -2.947 -5.181 2.658 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -5.682 -4.909 3.205 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -4.460 -3.779 3.753 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -6.509 -3.382 1.656 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -5.490 -2.177 2.417 1.00 0.15 H new ATOM 200 N LEU A 12 -2.754 -6.114 -0.315 1.00 0.21 N ATOM 201 CA LEU A 12 -2.536 -7.022 -1.485 1.00 0.25 C ATOM 202 C LEU A 12 -1.503 -6.354 -2.370 1.00 0.25 C ATOM 203 O LEU A 12 -1.022 -6.855 -3.366 1.00 0.35 O ATOM 204 CB LEU A 12 -3.849 -7.287 -2.239 1.00 0.27 C ATOM 205 CG LEU A 12 -3.762 -8.625 -3.002 1.00 0.36 C ATOM 206 CD1 LEU A 12 -4.094 -9.794 -2.065 1.00 0.45 C ATOM 207 CD2 LEU A 12 -4.764 -8.621 -4.163 1.00 0.55 C ATOM 0 H LEU A 12 -2.373 -6.459 0.566 1.00 0.21 H new ATOM 0 HA LEU A 12 -2.181 -7.999 -1.158 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -4.682 -7.314 -1.536 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -4.047 -6.474 -2.937 1.00 0.27 H new ATOM 0 HG LEU A 12 -2.748 -8.743 -3.383 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -4.029 -10.732 -2.616 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -3.385 -9.810 -1.237 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -5.104 -9.672 -1.675 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -4.701 -9.567 -4.701 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -5.773 -8.492 -3.772 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -4.531 -7.801 -4.842 1.00 0.55 H new ATOM 219 N GLU A 13 -1.147 -5.243 -1.886 1.00 0.25 N ATOM 220 CA GLU A 13 -0.124 -4.363 -2.409 1.00 0.28 C ATOM 221 C GLU A 13 0.662 -4.041 -1.142 1.00 0.26 C ATOM 222 O GLU A 13 1.605 -3.279 -1.129 1.00 0.25 O ATOM 223 CB GLU A 13 -0.812 -3.122 -2.952 1.00 0.33 C ATOM 224 CG GLU A 13 -1.165 -3.337 -4.418 1.00 0.52 C ATOM 225 CD GLU A 13 -1.800 -2.067 -4.987 1.00 0.68 C ATOM 226 OE1 GLU A 13 -1.065 -1.133 -5.264 1.00 1.29 O ATOM 227 OE2 GLU A 13 -3.011 -2.049 -5.134 1.00 1.33 O ATOM 0 H GLU A 13 -1.581 -4.867 -1.043 1.00 0.25 H new ATOM 0 HA GLU A 13 0.495 -4.766 -3.211 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -1.714 -2.912 -2.377 1.00 0.33 H new ATOM 0 HB3 GLU A 13 -0.159 -2.256 -2.848 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -0.269 -3.592 -4.984 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -1.854 -4.176 -4.517 1.00 0.52 H new ATOM 234 N GLU A 14 0.185 -4.669 -0.073 1.00 0.31 N ATOM 235 CA GLU A 14 0.726 -4.560 1.302 1.00 0.36 C ATOM 236 C GLU A 14 2.148 -4.002 1.311 1.00 0.31 C ATOM 237 O GLU A 14 2.915 -4.201 0.405 1.00 0.30 O ATOM 238 CB GLU A 14 0.626 -5.976 1.939 1.00 0.47 C ATOM 239 CG GLU A 14 1.989 -6.688 2.004 1.00 1.42 C ATOM 240 CD GLU A 14 2.594 -6.782 0.604 1.00 2.33 C ATOM 241 OE1 GLU A 14 1.988 -6.266 -0.320 1.00 2.99 O ATOM 242 OE2 GLU A 14 3.655 -7.372 0.480 1.00 2.94 O ATOM 0 H GLU A 14 -0.619 -5.294 -0.129 1.00 0.31 H new ATOM 0 HA GLU A 14 0.149 -3.848 1.892 1.00 0.36 H new ATOM 0 HB2 GLU A 14 0.215 -5.891 2.945 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -0.071 -6.583 1.361 1.00 0.47 H new ATOM 0 HG2 GLU A 14 2.663 -6.143 2.665 1.00 1.42 H new ATOM 0 HG3 GLU A 14 1.868 -7.686 2.425 1.00 1.42 H new ATOM 249 N ASP A 15 2.471 -3.291 2.348 1.00 0.36 N ATOM 250 CA ASP A 15 3.809 -2.661 2.489 1.00 0.46 C ATOM 251 C ASP A 15 3.804 -1.353 1.771 1.00 0.57 C ATOM 252 O ASP A 15 4.805 -0.902 1.246 1.00 0.88 O ATOM 253 CB ASP A 15 4.935 -3.527 1.941 1.00 0.54 C ATOM 254 CG ASP A 15 6.168 -3.457 2.856 1.00 0.81 C ATOM 255 OD1 ASP A 15 6.014 -3.695 4.043 1.00 1.16 O ATOM 256 OD2 ASP A 15 7.240 -3.169 2.351 1.00 1.65 O ATOM 0 H ASP A 15 1.842 -3.114 3.131 1.00 0.36 H new ATOM 0 HA ASP A 15 3.996 -2.529 3.555 1.00 0.46 H new ATOM 0 HB2 ASP A 15 4.598 -4.560 1.855 1.00 0.54 H new ATOM 0 HB3 ASP A 15 5.201 -3.194 0.938 1.00 0.54 H new ATOM 261 N ASP A 16 2.689 -0.750 1.710 1.00 0.46 N ATOM 262 CA ASP A 16 2.620 0.515 0.984 1.00 0.60 C ATOM 263 C ASP A 16 3.140 0.259 -0.412 1.00 0.77 C ATOM 264 O ASP A 16 4.046 0.909 -0.891 1.00 0.82 O ATOM 265 CB ASP A 16 3.433 1.609 1.700 1.00 0.62 C ATOM 266 CG ASP A 16 2.567 2.290 2.765 1.00 0.84 C ATOM 267 OD1 ASP A 16 1.652 3.004 2.387 1.00 1.51 O ATOM 268 OD2 ASP A 16 2.834 2.085 3.937 1.00 1.29 O ATOM 0 H ASP A 16 1.817 -1.072 2.129 1.00 0.46 H new ATOM 0 HA ASP A 16 1.593 0.878 0.941 1.00 0.60 H new ATOM 0 HB2 ASP A 16 4.318 1.172 2.163 1.00 0.62 H new ATOM 0 HB3 ASP A 16 3.783 2.346 0.977 1.00 0.62 H new ATOM 273 N GLU A 17 2.542 -0.724 -1.032 1.00 0.96 N ATOM 274 CA GLU A 17 2.900 -1.148 -2.406 1.00 1.28 C ATOM 275 C GLU A 17 3.879 -2.327 -2.373 1.00 1.40 C ATOM 276 O GLU A 17 4.446 -2.640 -3.397 1.00 1.56 O ATOM 277 CB GLU A 17 3.500 0.018 -3.223 1.00 1.58 C ATOM 278 CG GLU A 17 3.296 -0.222 -4.726 1.00 2.01 C ATOM 279 CD GLU A 17 3.781 1.000 -5.509 1.00 2.65 C ATOM 280 OE1 GLU A 17 4.638 1.703 -4.999 1.00 3.00 O ATOM 281 OE2 GLU A 17 3.285 1.213 -6.603 1.00 3.37 O ATOM 0 H GLU A 17 1.787 -1.270 -0.617 1.00 0.96 H new ATOM 0 HA GLU A 17 1.981 -1.466 -2.898 1.00 1.28 H new ATOM 0 HB2 GLU A 17 3.028 0.956 -2.931 1.00 1.58 H new ATOM 0 HB3 GLU A 17 4.564 0.114 -3.005 1.00 1.58 H new ATOM 0 HG2 GLU A 17 3.844 -1.110 -5.041 1.00 2.01 H new ATOM 0 HG3 GLU A 17 2.242 -0.407 -4.936 1.00 2.01 H new ATOM 288 N GLU A 18 4.115 -3.002 -1.237 1.00 1.72 N ATOM 289 CA GLU A 18 5.088 -4.152 -1.291 1.00 2.04 C ATOM 290 C GLU A 18 6.492 -3.555 -1.258 1.00 2.18 C ATOM 291 O GLU A 18 7.468 -4.202 -1.581 1.00 2.34 O ATOM 292 CB GLU A 18 4.870 -4.993 -2.578 1.00 2.61 C ATOM 293 CG GLU A 18 5.126 -6.484 -2.302 1.00 3.01 C ATOM 294 CD GLU A 18 6.442 -6.654 -1.539 1.00 3.74 C ATOM 295 OE1 GLU A 18 7.474 -6.732 -2.185 1.00 4.30 O ATOM 296 OE2 GLU A 18 6.394 -6.704 -0.320 1.00 4.16 O ATOM 0 H GLU A 18 3.694 -2.810 -0.328 1.00 1.72 H new ATOM 0 HA GLU A 18 4.941 -4.824 -0.445 1.00 2.04 H new ATOM 0 HB2 GLU A 18 3.851 -4.855 -2.941 1.00 2.61 H new ATOM 0 HB3 GLU A 18 5.539 -4.643 -3.365 1.00 2.61 H new ATOM 0 HG2 GLU A 18 4.303 -6.902 -1.722 1.00 3.01 H new ATOM 0 HG3 GLU A 18 5.166 -7.035 -3.242 1.00 3.01 H new ATOM 303 N GLY A 19 6.590 -2.309 -0.862 1.00 2.51 N ATOM 304 CA GLY A 19 7.927 -1.650 -0.799 1.00 3.05 C ATOM 305 C GLY A 19 8.702 -1.928 -2.090 1.00 3.68 C ATOM 306 O GLY A 19 9.915 -1.985 -2.095 1.00 4.25 O ATOM 0 H GLY A 19 5.803 -1.724 -0.581 1.00 2.51 H new ATOM 0 HA2 GLY A 19 7.807 -0.576 -0.660 1.00 3.05 H new ATOM 0 HA3 GLY A 19 8.486 -2.022 0.059 1.00 3.05 H new ATOM 310 N GLU A 20 8.012 -2.102 -3.184 1.00 3.78 N ATOM 311 CA GLU A 20 8.714 -2.377 -4.469 1.00 4.49 C ATOM 312 C GLU A 20 9.726 -1.262 -4.745 1.00 5.04 C ATOM 313 O GLU A 20 9.422 -0.123 -4.431 1.00 5.55 O ATOM 314 CB GLU A 20 7.695 -2.437 -5.609 1.00 4.64 C ATOM 315 CG GLU A 20 7.053 -1.060 -5.797 1.00 5.45 C ATOM 316 CD GLU A 20 5.845 -1.183 -6.727 1.00 5.91 C ATOM 317 OE1 GLU A 20 5.212 -2.226 -6.709 1.00 6.35 O ATOM 318 OE2 GLU A 20 5.574 -0.233 -7.442 1.00 6.11 O ATOM 319 OXT GLU A 20 10.787 -1.567 -5.265 1.00 5.21 O ATOM 0 H GLU A 20 6.994 -2.066 -3.243 1.00 3.78 H new ATOM 0 HA GLU A 20 9.234 -3.332 -4.400 1.00 4.49 H new ATOM 0 HB2 GLU A 20 8.184 -2.750 -6.531 1.00 4.64 H new ATOM 0 HB3 GLU A 20 6.929 -3.179 -5.387 1.00 4.64 H new ATOM 0 HG2 GLU A 20 6.743 -0.657 -4.833 1.00 5.45 H new ATOM 0 HG3 GLU A 20 7.779 -0.363 -6.216 1.00 5.45 H new TER 326 GLU A 20