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+ 178:sc= -1.57 (180deg=-1.65) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -108:sc= -1.69! (180deg=-7.18!) USER MOD Single : A 8 ASN : amide:sc= -0.965! C(o=-0.97!,f=-1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.121 17.258 -1.939 1.00 0.67 N ATOM 2 CA LYS A 1 -0.952 15.806 -1.654 1.00 0.47 C ATOM 3 C LYS A 1 -2.284 15.088 -1.878 1.00 0.39 C ATOM 4 O LYS A 1 -3.258 15.683 -2.294 1.00 0.49 O ATOM 5 CB LYS A 1 -0.508 15.611 -0.196 1.00 0.51 C ATOM 6 CG LYS A 1 -1.418 16.418 0.760 1.00 0.67 C ATOM 7 CD LYS A 1 -0.828 17.819 1.017 1.00 1.46 C ATOM 8 CE LYS A 1 0.198 17.758 2.156 1.00 1.94 C ATOM 9 NZ LYS A 1 0.728 19.125 2.418 1.00 2.80 N ATOM 0 H1 LYS A 1 -0.226 17.754 -1.755 1.00 0.67 H new ATOM 0 H2 LYS A 1 -1.390 17.387 -2.935 1.00 0.67 H new ATOM 0 H3 LYS A 1 -1.865 17.648 -1.326 1.00 0.67 H new ATOM 0 HA LYS A 1 -0.194 15.393 -2.320 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -0.546 14.553 0.063 1.00 0.51 H new ATOM 0 HB3 LYS A 1 0.527 15.931 -0.079 1.00 0.51 H new ATOM 0 HG2 LYS A 1 -2.415 16.511 0.330 1.00 0.67 H new ATOM 0 HG3 LYS A 1 -1.527 15.884 1.704 1.00 0.67 H new ATOM 0 HD2 LYS A 1 -0.354 18.195 0.110 1.00 1.46 H new ATOM 0 HD3 LYS A 1 -1.625 18.517 1.272 1.00 1.46 H new ATOM 0 HE2 LYS A 1 -0.266 17.357 3.057 1.00 1.94 H new ATOM 0 HE3 LYS A 1 1.013 17.085 1.890 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 1.424 19.086 3.190 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 1.185 19.491 1.558 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 -0.054 19.755 2.689 1.00 2.80 H new ATOM 25 N VAL A 2 -2.334 13.809 -1.606 1.00 0.27 N ATOM 26 CA VAL A 2 -3.604 13.044 -1.802 1.00 0.27 C ATOM 27 C VAL A 2 -3.711 11.971 -0.719 1.00 0.25 C ATOM 28 O VAL A 2 -4.044 10.834 -0.982 1.00 0.33 O ATOM 29 CB VAL A 2 -3.593 12.388 -3.188 1.00 0.39 C ATOM 30 CG1 VAL A 2 -5.005 11.929 -3.567 1.00 1.27 C ATOM 31 CG2 VAL A 2 -3.097 13.399 -4.224 1.00 1.44 C ATOM 0 H VAL A 2 -1.549 13.260 -1.256 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.459 13.716 -1.732 1.00 0.27 H new ATOM 0 HB VAL A 2 -2.930 11.523 -3.165 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.984 11.465 -4.553 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -5.362 11.206 -2.833 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -5.675 12.789 -3.585 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.088 12.935 -5.210 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -3.761 14.263 -4.236 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.088 13.720 -3.965 1.00 1.44 H new ATOM 41 N GLY A 3 -3.431 12.339 0.500 1.00 0.21 N ATOM 42 CA GLY A 3 -3.506 11.368 1.634 1.00 0.27 C ATOM 43 C GLY A 3 -4.761 10.527 1.520 1.00 0.28 C ATOM 44 O GLY A 3 -4.781 9.364 1.845 1.00 0.37 O ATOM 0 H GLY A 3 -3.149 13.283 0.765 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.626 10.724 1.630 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.504 11.905 2.583 1.00 0.27 H new ATOM 48 N PHE A 4 -5.784 11.140 1.046 1.00 0.22 N ATOM 49 CA PHE A 4 -7.100 10.503 0.846 1.00 0.30 C ATOM 50 C PHE A 4 -7.015 9.020 0.625 1.00 0.28 C ATOM 51 O PHE A 4 -7.505 8.179 1.354 1.00 0.35 O ATOM 52 CB PHE A 4 -7.631 11.046 -0.484 1.00 0.34 C ATOM 53 CG PHE A 4 -8.313 12.360 -0.274 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.637 12.349 0.142 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.642 13.563 -0.487 1.00 1.38 C ATOM 56 CE1 PHE A 4 -10.314 13.556 0.353 1.00 0.91 C ATOM 57 CE2 PHE A 4 -8.310 14.776 -0.280 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.649 14.773 0.141 1.00 0.57 C ATOM 0 H PHE A 4 -5.763 12.122 0.770 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.705 10.705 1.730 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.809 11.164 -1.190 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.329 10.333 -0.923 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.145 11.410 0.303 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.612 13.560 -0.810 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -11.344 13.550 0.678 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.796 15.712 -0.444 1.00 1.50 H new ATOM 0 HZ PHE A 4 -10.167 15.707 0.302 1.00 0.57 H new ATOM 68 N PHE A 5 -6.492 8.773 -0.501 1.00 0.25 N ATOM 69 CA PHE A 5 -6.396 7.489 -1.075 1.00 0.29 C ATOM 70 C PHE A 5 -5.076 6.905 -0.668 1.00 0.32 C ATOM 71 O PHE A 5 -4.906 5.712 -0.516 1.00 0.49 O ATOM 72 CB PHE A 5 -6.484 7.808 -2.559 1.00 0.30 C ATOM 73 CG PHE A 5 -5.863 6.720 -3.374 1.00 0.35 C ATOM 74 CD1 PHE A 5 -4.482 6.691 -3.459 1.00 0.86 C ATOM 75 CD2 PHE A 5 -6.640 5.766 -4.032 1.00 0.71 C ATOM 76 CE1 PHE A 5 -3.846 5.696 -4.211 1.00 0.95 C ATOM 77 CE2 PHE A 5 -6.015 4.766 -4.787 1.00 0.75 C ATOM 78 CZ PHE A 5 -4.615 4.731 -4.876 1.00 0.60 C ATOM 0 H PHE A 5 -6.092 9.503 -1.090 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.149 6.759 -0.778 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.528 7.934 -2.847 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -5.981 8.753 -2.763 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -3.894 7.437 -2.945 1.00 0.86 H new ATOM 0 HD2 PHE A 5 -7.717 5.799 -3.959 1.00 0.71 H new ATOM 0 HE1 PHE A 5 -2.768 5.672 -4.278 1.00 0.95 H new ATOM 0 HE2 PHE A 5 -6.609 4.024 -5.299 1.00 0.75 H new ATOM 0 HZ PHE A 5 -4.130 3.960 -5.457 1.00 0.60 H new ATOM 88 N LYS A 6 -4.151 7.771 -0.450 1.00 0.26 N ATOM 89 CA LYS A 6 -2.825 7.312 0.000 1.00 0.28 C ATOM 90 C LYS A 6 -3.034 6.777 1.412 1.00 0.26 C ATOM 91 O LYS A 6 -2.183 6.130 1.990 1.00 0.31 O ATOM 92 CB LYS A 6 -1.831 8.495 -0.024 1.00 0.32 C ATOM 93 CG LYS A 6 -0.758 8.284 -1.103 1.00 0.41 C ATOM 94 CD LYS A 6 0.292 7.288 -0.601 1.00 0.42 C ATOM 95 CE LYS A 6 1.421 7.175 -1.629 1.00 1.18 C ATOM 96 NZ LYS A 6 2.586 6.479 -1.013 1.00 1.84 N ATOM 0 H LYS A 6 -4.252 8.780 -0.563 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.406 6.539 -0.644 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.368 9.424 -0.216 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.357 8.597 0.952 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.218 7.912 -2.018 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.284 9.234 -1.348 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.691 7.617 0.359 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -0.165 6.312 -0.439 1.00 0.42 H new ATOM 0 HE2 LYS A 6 1.076 6.625 -2.504 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.716 8.167 -1.972 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 3.351 7.164 -0.846 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 2.298 6.054 -0.109 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 2.923 5.733 -1.654 1.00 1.84 H new ATOM 110 N ARG A 7 -4.196 7.042 1.956 1.00 0.23 N ATOM 111 CA ARG A 7 -4.533 6.565 3.313 1.00 0.22 C ATOM 112 C ARG A 7 -5.386 5.307 3.184 1.00 0.17 C ATOM 113 O ARG A 7 -5.565 4.560 4.126 1.00 0.15 O ATOM 114 CB ARG A 7 -5.337 7.660 4.016 1.00 0.25 C ATOM 115 CG ARG A 7 -4.398 8.733 4.596 1.00 0.75 C ATOM 116 CD ARG A 7 -3.893 8.308 5.981 1.00 0.27 C ATOM 117 NE ARG A 7 -3.103 9.419 6.583 1.00 0.84 N ATOM 118 CZ ARG A 7 -2.834 9.409 7.860 1.00 1.47 C ATOM 119 NH1 ARG A 7 -3.258 8.429 8.609 1.00 1.42 N ATOM 120 NH2 ARG A 7 -2.141 10.381 8.388 1.00 2.18 N ATOM 0 H ARG A 7 -4.933 7.580 1.500 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.632 6.340 3.884 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -6.031 8.119 3.311 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.936 7.223 4.815 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.553 8.887 3.925 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -4.924 9.685 4.670 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -4.735 8.055 6.625 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -3.277 7.413 5.896 1.00 0.27 H new ATOM 0 HE ARG A 7 -2.773 10.186 5.998 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -3.800 7.670 8.197 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -3.047 8.422 9.607 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -1.810 11.148 7.803 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -1.931 10.374 9.386 1.00 2.18 H new ATOM 134 N ASN A 8 -5.919 5.081 2.017 1.00 0.18 N ATOM 135 CA ASN A 8 -6.779 3.876 1.792 1.00 0.17 C ATOM 136 C ASN A 8 -6.447 3.249 0.436 1.00 0.15 C ATOM 137 O ASN A 8 -7.293 2.666 -0.212 1.00 0.15 O ATOM 138 CB ASN A 8 -8.251 4.300 1.807 1.00 0.20 C ATOM 139 CG ASN A 8 -9.139 3.070 1.610 1.00 0.21 C ATOM 140 OD1 ASN A 8 -9.029 2.103 2.337 1.00 0.48 O ATOM 141 ND2 ASN A 8 -10.023 3.066 0.649 1.00 0.53 N ATOM 0 H ASN A 8 -5.798 5.681 1.201 1.00 0.18 H new ATOM 0 HA ASN A 8 -6.595 3.146 2.581 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.490 4.787 2.752 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -8.439 5.027 1.017 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.621 2.251 0.509 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -10.116 3.878 0.038 1.00 0.53 H new ATOM 148 N ARG A 9 -5.221 3.359 0.000 1.00 0.16 N ATOM 149 CA ARG A 9 -4.840 2.768 -1.306 1.00 0.17 C ATOM 150 C ARG A 9 -5.320 1.299 -1.345 1.00 0.16 C ATOM 151 O ARG A 9 -5.541 0.724 -0.304 1.00 0.20 O ATOM 152 CB ARG A 9 -3.300 2.885 -1.445 1.00 0.22 C ATOM 153 CG ARG A 9 -2.573 1.555 -1.134 1.00 0.31 C ATOM 154 CD ARG A 9 -2.937 1.043 0.284 1.00 0.88 C ATOM 155 NE ARG A 9 -1.717 1.018 1.159 1.00 1.07 N ATOM 156 CZ ARG A 9 -0.627 0.395 0.796 1.00 1.73 C ATOM 157 NH1 ARG A 9 -0.597 -0.282 -0.320 1.00 2.25 N ATOM 158 NH2 ARG A 9 0.428 0.434 1.562 1.00 2.08 N ATOM 0 H ARG A 9 -4.468 3.835 0.497 1.00 0.16 H new ATOM 0 HA ARG A 9 -5.305 3.289 -2.143 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -3.053 3.202 -2.458 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.936 3.660 -0.771 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -2.845 0.805 -1.877 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -1.495 1.700 -1.207 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -3.697 1.687 0.726 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -3.366 0.043 0.218 1.00 0.88 H new ATOM 0 HE ARG A 9 -1.740 1.499 2.058 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -1.426 -0.326 -0.912 1.00 2.25 H new ATOM 0 HH12 ARG A 9 0.256 -0.767 -0.600 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.401 0.950 2.442 1.00 2.08 H new ATOM 0 HH22 ARG A 9 1.280 -0.051 1.281 1.00 2.08 H new ATOM 172 N PRO A 10 -5.467 0.730 -2.531 1.00 0.16 N ATOM 173 CA PRO A 10 -5.914 -0.678 -2.668 1.00 0.17 C ATOM 174 C PRO A 10 -4.829 -1.637 -2.130 1.00 0.17 C ATOM 175 O PRO A 10 -3.771 -1.724 -2.721 1.00 0.20 O ATOM 176 CB PRO A 10 -6.096 -0.880 -4.194 1.00 0.21 C ATOM 177 CG PRO A 10 -5.481 0.360 -4.902 1.00 0.24 C ATOM 178 CD PRO A 10 -5.213 1.424 -3.816 1.00 0.23 C ATOM 0 HA PRO A 10 -6.827 -0.882 -2.108 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -5.601 -1.794 -4.522 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -7.152 -0.981 -4.445 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -4.556 0.091 -5.413 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -6.163 0.747 -5.659 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -4.189 1.794 -3.870 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -5.870 2.285 -3.936 1.00 0.23 H new ATOM 186 N PRO A 11 -5.106 -2.355 -1.050 1.00 0.16 N ATOM 187 CA PRO A 11 -4.126 -3.315 -0.507 1.00 0.21 C ATOM 188 C PRO A 11 -3.739 -4.333 -1.578 1.00 0.22 C ATOM 189 O PRO A 11 -3.746 -4.060 -2.761 1.00 0.26 O ATOM 190 CB PRO A 11 -4.866 -3.995 0.665 1.00 0.25 C ATOM 191 CG PRO A 11 -6.138 -3.168 0.954 1.00 0.20 C ATOM 192 CD PRO A 11 -6.377 -2.280 -0.278 1.00 0.15 C ATOM 0 HA PRO A 11 -3.199 -2.840 -0.184 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -5.126 -5.022 0.410 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -4.228 -4.038 1.548 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -6.992 -3.821 1.132 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -6.009 -2.561 1.850 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -7.220 -2.639 -0.868 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -6.605 -1.254 0.011 1.00 0.15 H new ATOM 200 N LEU A 12 -3.343 -5.485 -1.142 1.00 0.21 N ATOM 201 CA LEU A 12 -2.876 -6.546 -2.083 1.00 0.25 C ATOM 202 C LEU A 12 -1.716 -5.962 -2.855 1.00 0.25 C ATOM 203 O LEU A 12 -1.200 -6.501 -3.813 1.00 0.35 O ATOM 204 CB LEU A 12 -3.999 -7.009 -3.025 1.00 0.27 C ATOM 205 CG LEU A 12 -4.881 -8.063 -2.334 1.00 0.36 C ATOM 206 CD1 LEU A 12 -4.080 -9.353 -2.059 1.00 0.45 C ATOM 207 CD2 LEU A 12 -5.422 -7.491 -1.018 1.00 0.55 C ATOM 0 H LEU A 12 -3.320 -5.749 -0.157 1.00 0.21 H new ATOM 0 HA LEU A 12 -2.568 -7.435 -1.532 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -4.608 -6.155 -3.322 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -3.569 -7.426 -3.936 1.00 0.27 H new ATOM 0 HG LEU A 12 -5.712 -8.313 -2.994 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -4.724 -10.084 -1.570 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -3.716 -9.763 -3.001 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -3.233 -9.125 -1.411 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -6.047 -8.237 -0.527 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -4.589 -7.229 -0.365 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -6.015 -6.600 -1.225 1.00 0.55 H new ATOM 219 N GLU A 13 -1.291 -4.877 -2.337 1.00 0.25 N ATOM 220 CA GLU A 13 -0.140 -4.133 -2.815 1.00 0.28 C ATOM 221 C GLU A 13 0.755 -4.146 -1.591 1.00 0.26 C ATOM 222 O GLU A 13 1.968 -4.136 -1.654 1.00 0.25 O ATOM 223 CB GLU A 13 -0.591 -2.718 -3.140 1.00 0.33 C ATOM 224 CG GLU A 13 -1.200 -2.658 -4.549 1.00 0.52 C ATOM 225 CD GLU A 13 -0.150 -3.018 -5.605 1.00 0.68 C ATOM 226 OE1 GLU A 13 1.018 -3.054 -5.263 1.00 1.29 O ATOM 227 OE2 GLU A 13 -0.537 -3.253 -6.738 1.00 1.33 O ATOM 0 H GLU A 13 -1.740 -4.443 -1.530 1.00 0.25 H new ATOM 0 HA GLU A 13 0.343 -4.529 -3.708 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -1.325 -2.386 -2.406 1.00 0.33 H new ATOM 0 HB3 GLU A 13 0.256 -2.036 -3.074 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -2.043 -3.346 -4.617 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -1.589 -1.658 -4.741 1.00 0.52 H new ATOM 234 N GLU A 14 0.088 -4.264 -0.464 1.00 0.31 N ATOM 235 CA GLU A 14 0.736 -4.386 0.840 1.00 0.36 C ATOM 236 C GLU A 14 2.031 -3.572 0.920 1.00 0.31 C ATOM 237 O GLU A 14 2.893 -3.835 1.730 1.00 0.30 O ATOM 238 CB GLU A 14 0.914 -5.903 1.074 1.00 0.47 C ATOM 239 CG GLU A 14 2.335 -6.401 0.708 1.00 1.42 C ATOM 240 CD GLU A 14 3.256 -6.372 1.936 1.00 2.33 C ATOM 241 OE1 GLU A 14 2.841 -5.848 2.957 1.00 2.94 O ATOM 242 OE2 GLU A 14 4.362 -6.876 1.832 1.00 2.99 O ATOM 0 H GLU A 14 -0.931 -4.279 -0.418 1.00 0.31 H new ATOM 0 HA GLU A 14 0.134 -3.959 1.642 1.00 0.36 H new ATOM 0 HB2 GLU A 14 0.712 -6.131 2.120 1.00 0.47 H new ATOM 0 HB3 GLU A 14 0.179 -6.447 0.481 1.00 0.47 H new ATOM 0 HG2 GLU A 14 2.279 -7.416 0.314 1.00 1.42 H new ATOM 0 HG3 GLU A 14 2.753 -5.775 -0.080 1.00 1.42 H new ATOM 249 N ASP A 15 2.158 -2.547 0.122 1.00 0.36 N ATOM 250 CA ASP A 15 3.381 -1.706 0.212 1.00 0.46 C ATOM 251 C ASP A 15 3.173 -0.393 -0.477 1.00 0.57 C ATOM 252 O ASP A 15 4.074 0.161 -1.080 1.00 0.88 O ATOM 253 CB ASP A 15 4.579 -2.410 -0.403 1.00 0.54 C ATOM 254 CG ASP A 15 5.823 -2.266 0.488 1.00 0.81 C ATOM 255 OD1 ASP A 15 6.312 -1.155 0.611 1.00 1.65 O ATOM 256 OD2 ASP A 15 6.259 -3.269 1.029 1.00 1.16 O ATOM 0 H ASP A 15 1.476 -2.259 -0.580 1.00 0.36 H new ATOM 0 HA ASP A 15 3.579 -1.532 1.270 1.00 0.46 H new ATOM 0 HB2 ASP A 15 4.350 -3.466 -0.546 1.00 0.54 H new ATOM 0 HB3 ASP A 15 4.784 -1.992 -1.389 1.00 0.54 H new ATOM 261 N ASP A 16 2.013 0.112 -0.421 1.00 0.46 N ATOM 262 CA ASP A 16 1.788 1.378 -1.113 1.00 0.60 C ATOM 263 C ASP A 16 2.130 1.155 -2.568 1.00 0.77 C ATOM 264 O ASP A 16 2.888 1.888 -3.169 1.00 0.82 O ATOM 265 CB ASP A 16 2.651 2.495 -0.505 1.00 0.62 C ATOM 266 CG ASP A 16 2.035 3.859 -0.833 1.00 0.84 C ATOM 267 OD1 ASP A 16 2.050 4.231 -1.995 1.00 1.51 O ATOM 268 OD2 ASP A 16 1.562 4.509 0.086 1.00 1.29 O ATOM 0 H ASP A 16 1.210 -0.285 0.067 1.00 0.46 H new ATOM 0 HA ASP A 16 0.750 1.695 -1.010 1.00 0.60 H new ATOM 0 HB2 ASP A 16 2.721 2.367 0.575 1.00 0.62 H new ATOM 0 HB3 ASP A 16 3.666 2.439 -0.899 1.00 0.62 H new ATOM 273 N GLU A 17 1.567 0.101 -3.099 1.00 0.96 N ATOM 274 CA GLU A 17 1.788 -0.304 -4.508 1.00 1.28 C ATOM 275 C GLU A 17 2.911 -1.350 -4.590 1.00 1.40 C ATOM 276 O GLU A 17 3.407 -1.593 -5.668 1.00 1.56 O ATOM 277 CB GLU A 17 2.128 0.909 -5.401 1.00 1.58 C ATOM 278 CG GLU A 17 1.746 0.616 -6.861 1.00 2.01 C ATOM 279 CD GLU A 17 0.227 0.715 -7.023 1.00 2.65 C ATOM 280 OE1 GLU A 17 -0.311 1.772 -6.741 1.00 3.00 O ATOM 281 OE2 GLU A 17 -0.370 -0.269 -7.426 1.00 3.37 O ATOM 0 H GLU A 17 0.938 -0.517 -2.586 1.00 0.96 H new ATOM 0 HA GLU A 17 0.860 -0.741 -4.877 1.00 1.28 H new ATOM 0 HB2 GLU A 17 1.594 1.791 -5.048 1.00 1.58 H new ATOM 0 HB3 GLU A 17 3.193 1.133 -5.334 1.00 1.58 H new ATOM 0 HG2 GLU A 17 2.240 1.324 -7.526 1.00 2.01 H new ATOM 0 HG3 GLU A 17 2.088 -0.379 -7.145 1.00 2.01 H new ATOM 288 N GLU A 18 3.348 -1.977 -3.486 1.00 1.72 N ATOM 289 CA GLU A 18 4.454 -2.991 -3.633 1.00 2.04 C ATOM 290 C GLU A 18 5.780 -2.233 -3.715 1.00 2.18 C ATOM 291 O GLU A 18 6.791 -2.765 -4.130 1.00 2.34 O ATOM 292 CB GLU A 18 4.249 -3.856 -4.900 1.00 2.61 C ATOM 293 CG GLU A 18 4.755 -5.285 -4.657 1.00 3.01 C ATOM 294 CD GLU A 18 4.734 -6.066 -5.973 1.00 3.74 C ATOM 295 OE1 GLU A 18 4.924 -5.450 -7.008 1.00 4.16 O ATOM 296 OE2 GLU A 18 4.529 -7.268 -5.921 1.00 4.30 O ATOM 0 H GLU A 18 2.997 -1.831 -2.539 1.00 1.72 H new ATOM 0 HA GLU A 18 4.453 -3.665 -2.776 1.00 2.04 H new ATOM 0 HB2 GLU A 18 3.192 -3.878 -5.167 1.00 2.61 H new ATOM 0 HB3 GLU A 18 4.781 -3.413 -5.741 1.00 2.61 H new ATOM 0 HG2 GLU A 18 5.767 -5.260 -4.253 1.00 3.01 H new ATOM 0 HG3 GLU A 18 4.129 -5.783 -3.917 1.00 3.01 H new ATOM 303 N GLY A 19 5.774 -0.986 -3.319 1.00 2.51 N ATOM 304 CA GLY A 19 7.029 -0.183 -3.371 1.00 3.05 C ATOM 305 C GLY A 19 7.492 -0.053 -4.822 1.00 3.68 C ATOM 306 O GLY A 19 8.609 0.343 -5.093 1.00 4.25 O ATOM 0 H GLY A 19 4.956 -0.492 -2.963 1.00 2.51 H new ATOM 0 HA2 GLY A 19 6.859 0.805 -2.943 1.00 3.05 H new ATOM 0 HA3 GLY A 19 7.804 -0.661 -2.772 1.00 3.05 H new ATOM 310 N GLU A 20 6.642 -0.382 -5.757 1.00 3.78 N ATOM 311 CA GLU A 20 7.029 -0.278 -7.194 1.00 4.49 C ATOM 312 C GLU A 20 8.246 -1.167 -7.461 1.00 5.04 C ATOM 313 O GLU A 20 8.914 -1.528 -6.505 1.00 5.55 O ATOM 314 CB GLU A 20 7.367 1.181 -7.528 1.00 4.64 C ATOM 315 CG GLU A 20 7.321 1.389 -9.044 1.00 5.45 C ATOM 316 CD GLU A 20 5.870 1.335 -9.524 1.00 5.91 C ATOM 317 OE1 GLU A 20 5.232 2.375 -9.538 1.00 6.11 O ATOM 318 OE2 GLU A 20 5.419 0.254 -9.867 1.00 6.35 O ATOM 319 OXT GLU A 20 8.490 -1.473 -8.617 1.00 5.21 O ATOM 0 H GLU A 20 5.694 -0.719 -5.588 1.00 3.78 H new ATOM 0 HA GLU A 20 6.200 -0.607 -7.820 1.00 4.49 H new ATOM 0 HB2 GLU A 20 6.659 1.849 -7.038 1.00 4.64 H new ATOM 0 HB3 GLU A 20 8.357 1.431 -7.147 1.00 4.64 H new ATOM 0 HG2 GLU A 20 7.765 2.350 -9.303 1.00 5.45 H new ATOM 0 HG3 GLU A 20 7.909 0.620 -9.545 1.00 5.45 H new TER 326 GLU A 20