USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 152 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+ -119:sc= 0.113 (180deg=-0.21) USER MOD Single : A 1 LYS NZ :NH3+ 166:sc=-0.00161 (180deg=-0.186) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.118) USER MOD Single : A 8 ASN :FLIP amide:sc= -1.78! C(o=-5.5!,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.766 -12.270 3.630 1.00 0.00 N ATOM 2 CA LYS A 1 -5.993 -12.380 2.360 1.00 0.00 C ATOM 3 C LYS A 1 -5.880 -10.999 1.711 1.00 0.00 C ATOM 4 O LYS A 1 -6.539 -10.062 2.115 1.00 0.00 O ATOM 5 CB LYS A 1 -6.713 -13.334 1.406 1.00 0.00 C ATOM 6 CG LYS A 1 -6.532 -14.774 1.890 1.00 0.00 C ATOM 7 CD LYS A 1 -7.367 -15.715 1.018 1.00 0.00 C ATOM 8 CE LYS A 1 -6.980 -17.165 1.314 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.309 -17.488 2.730 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.169 -12.569 4.427 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.063 -11.283 3.771 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.606 -12.881 3.579 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.996 -12.764 2.574 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.773 -13.086 1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.315 -13.226 0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.480 -15.055 1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.838 -14.860 2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.428 -15.564 1.215 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.203 -15.492 -0.036 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.513 -17.839 0.643 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.915 -17.312 1.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.272 -18.518 2.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.620 -17.029 3.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.265 -17.143 2.952 1.00 0.00 H new ATOM 25 N VAL A 2 -5.043 -10.876 0.708 1.00 0.00 N ATOM 26 CA VAL A 2 -4.861 -9.565 0.004 1.00 0.00 C ATOM 27 C VAL A 2 -5.271 -8.401 0.915 1.00 0.00 C ATOM 28 O VAL A 2 -6.002 -7.515 0.521 1.00 0.00 O ATOM 29 CB VAL A 2 -5.697 -9.553 -1.284 1.00 0.00 C ATOM 30 CG1 VAL A 2 -7.187 -9.359 -0.960 1.00 0.00 C ATOM 31 CG2 VAL A 2 -5.215 -8.415 -2.191 1.00 0.00 C ATOM 0 H VAL A 2 -4.471 -11.637 0.343 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.808 -9.443 -0.250 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.574 -10.509 -1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.763 -9.353 -1.885 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.530 -10.175 -0.324 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.326 -8.411 -0.440 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.807 -8.404 -3.106 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.330 -7.463 -1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.165 -8.568 -2.440 1.00 0.00 H new ATOM 41 N GLY A 3 -4.800 -8.396 2.132 1.00 0.00 N ATOM 42 CA GLY A 3 -5.157 -7.290 3.069 1.00 0.00 C ATOM 43 C GLY A 3 -4.103 -6.186 2.980 1.00 0.00 C ATOM 44 O GLY A 3 -4.412 -5.013 3.051 1.00 0.00 O ATOM 0 H GLY A 3 -4.183 -9.110 2.519 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.140 -6.890 2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.217 -7.669 4.089 1.00 0.00 H new ATOM 48 N PHE A 4 -2.859 -6.552 2.824 1.00 0.00 N ATOM 49 CA PHE A 4 -1.783 -5.525 2.732 1.00 0.00 C ATOM 50 C PHE A 4 -2.208 -4.424 1.756 1.00 0.00 C ATOM 51 O PHE A 4 -2.188 -3.253 2.080 1.00 0.00 O ATOM 52 CB PHE A 4 -0.495 -6.180 2.231 1.00 0.00 C ATOM 53 CG PHE A 4 -0.271 -7.480 2.969 1.00 0.00 C ATOM 54 CD1 PHE A 4 -0.931 -8.642 2.553 1.00 0.00 C ATOM 55 CD2 PHE A 4 0.596 -7.522 4.067 1.00 0.00 C ATOM 56 CE1 PHE A 4 -0.725 -9.847 3.237 1.00 0.00 C ATOM 57 CE2 PHE A 4 0.802 -8.726 4.751 1.00 0.00 C ATOM 58 CZ PHE A 4 0.141 -9.889 4.336 1.00 0.00 C ATOM 0 H PHE A 4 -2.542 -7.519 2.756 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.611 -5.090 3.717 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.562 -6.365 1.159 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.351 -5.510 2.387 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.599 -8.610 1.705 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.106 -6.625 4.387 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.234 -10.744 2.916 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.471 -8.758 5.599 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.299 -10.818 4.864 1.00 0.00 H new ATOM 68 N PHE A 5 -2.591 -4.790 0.563 1.00 0.00 N ATOM 69 CA PHE A 5 -3.015 -3.767 -0.432 1.00 0.00 C ATOM 70 C PHE A 5 -3.972 -2.774 0.229 1.00 0.00 C ATOM 71 O PHE A 5 -3.825 -1.574 0.105 1.00 0.00 O ATOM 72 CB PHE A 5 -3.724 -4.455 -1.601 1.00 0.00 C ATOM 73 CG PHE A 5 -2.700 -5.107 -2.502 1.00 0.00 C ATOM 74 CD1 PHE A 5 -2.169 -6.357 -2.167 1.00 0.00 C ATOM 75 CD2 PHE A 5 -2.285 -4.459 -3.672 1.00 0.00 C ATOM 76 CE1 PHE A 5 -1.222 -6.961 -3.002 1.00 0.00 C ATOM 77 CE2 PHE A 5 -1.338 -5.064 -4.508 1.00 0.00 C ATOM 78 CZ PHE A 5 -0.806 -6.314 -4.173 1.00 0.00 C ATOM 0 H PHE A 5 -2.628 -5.755 0.235 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.137 -3.235 -0.800 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.423 -5.203 -1.226 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.308 -3.727 -2.164 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.490 -6.856 -1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.695 -3.494 -3.929 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.812 -7.926 -2.744 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.018 -4.566 -5.411 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.075 -6.780 -4.817 1.00 0.00 H new ATOM 88 N LYS A 6 -4.954 -3.267 0.931 1.00 0.00 N ATOM 89 CA LYS A 6 -5.924 -2.355 1.600 1.00 0.00 C ATOM 90 C LYS A 6 -5.221 -1.611 2.735 1.00 0.00 C ATOM 91 O LYS A 6 -5.378 -0.416 2.894 1.00 0.00 O ATOM 92 CB LYS A 6 -7.087 -3.174 2.168 1.00 0.00 C ATOM 93 CG LYS A 6 -8.265 -2.243 2.491 1.00 0.00 C ATOM 94 CD LYS A 6 -9.145 -2.060 1.247 1.00 0.00 C ATOM 95 CE LYS A 6 -10.180 -3.186 1.175 1.00 0.00 C ATOM 96 NZ LYS A 6 -11.274 -2.918 2.150 1.00 0.00 N ATOM 0 H LYS A 6 -5.127 -4.262 1.071 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.307 -1.636 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.396 -3.932 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.769 -3.700 3.068 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.856 -2.660 3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.893 -1.276 2.829 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.647 -1.093 1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.527 -2.063 0.349 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.587 -3.257 0.166 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.708 -4.143 1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.107 -3.489 1.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.955 -3.169 3.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.525 -1.909 2.122 1.00 0.00 H new ATOM 110 N ARG A 7 -4.444 -2.304 3.525 1.00 0.00 N ATOM 111 CA ARG A 7 -3.731 -1.626 4.646 1.00 0.00 C ATOM 112 C ARG A 7 -3.097 -0.339 4.123 1.00 0.00 C ATOM 113 O ARG A 7 -2.935 0.628 4.840 1.00 0.00 O ATOM 114 CB ARG A 7 -2.642 -2.550 5.197 1.00 0.00 C ATOM 115 CG ARG A 7 -3.285 -3.798 5.814 1.00 0.00 C ATOM 116 CD ARG A 7 -3.668 -3.521 7.271 1.00 0.00 C ATOM 117 NE ARG A 7 -4.258 -4.750 7.872 1.00 0.00 N ATOM 118 CZ ARG A 7 -4.379 -4.850 9.168 1.00 0.00 C ATOM 119 NH1 ARG A 7 -3.978 -3.875 9.938 1.00 0.00 N ATOM 120 NH2 ARG A 7 -4.898 -5.925 9.694 1.00 0.00 N ATOM 0 H ARG A 7 -4.273 -3.306 3.443 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.436 -1.392 5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.958 -2.839 4.399 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.052 -2.025 5.948 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.170 -4.082 5.244 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.591 -4.637 5.764 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.789 -3.213 7.837 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.383 -2.700 7.320 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.567 -5.514 7.271 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.570 -3.035 9.527 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.072 -3.953 10.951 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.209 -6.688 9.093 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.992 -6.003 10.707 1.00 0.00 H new ATOM 134 N ASN A 8 -2.746 -0.325 2.870 1.00 0.00 N ATOM 135 CA ASN A 8 -2.131 0.882 2.274 1.00 0.00 C ATOM 136 C ASN A 8 -3.230 1.876 1.903 1.00 0.00 C ATOM 137 O ASN A 8 -3.349 2.937 2.482 1.00 0.00 O ATOM 138 CB ASN A 8 -1.360 0.476 1.019 1.00 0.00 C ATOM 139 CG ASN A 8 -0.622 -0.839 1.273 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.512 -1.287 2.495 1.00 0.00 O flip ATOM 141 ND2 ASN A 8 -0.141 -1.468 0.351 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.862 -1.110 2.229 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.451 1.347 2.988 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.046 0.363 0.179 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.650 1.257 0.748 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.226 -1.119 -0.604 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.348 -2.345 0.532 1.00 0.00 H new ATOM 148 N ARG A 9 -4.033 1.532 0.940 1.00 0.00 N ATOM 149 CA ARG A 9 -5.132 2.440 0.517 1.00 0.00 C ATOM 150 C ARG A 9 -5.997 2.781 1.727 1.00 0.00 C ATOM 151 O ARG A 9 -6.892 3.602 1.654 1.00 0.00 O ATOM 152 CB ARG A 9 -5.987 1.743 -0.537 1.00 0.00 C ATOM 153 CG ARG A 9 -7.084 2.698 -1.037 1.00 0.00 C ATOM 154 CD ARG A 9 -7.218 2.577 -2.557 1.00 0.00 C ATOM 155 NE ARG A 9 -7.599 1.181 -2.911 1.00 0.00 N ATOM 156 CZ ARG A 9 -8.064 0.914 -4.102 1.00 0.00 C ATOM 157 NH1 ARG A 9 -8.195 1.869 -4.981 1.00 0.00 N ATOM 158 NH2 ARG A 9 -8.398 -0.308 -4.412 1.00 0.00 N ATOM 0 H ARG A 9 -3.975 0.654 0.423 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.711 3.354 0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.362 1.424 -1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.439 0.845 -0.116 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.034 2.459 -0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.839 3.724 -0.764 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.971 3.275 -2.923 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.277 2.842 -3.038 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.497 0.434 -2.224 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.934 2.825 -4.738 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.558 1.660 -5.911 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.296 -1.055 -3.725 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.761 -0.517 -5.342 1.00 0.00 H new ATOM 172 N ALA A 10 -5.743 2.152 2.838 1.00 0.00 N ATOM 173 CA ALA A 10 -6.553 2.428 4.053 1.00 0.00 C ATOM 174 C ALA A 10 -6.522 3.923 4.358 1.00 0.00 C ATOM 175 O ALA A 10 -7.498 4.497 4.797 1.00 0.00 O ATOM 176 CB ALA A 10 -5.981 1.647 5.239 1.00 0.00 C ATOM 0 H ALA A 10 -5.007 1.456 2.957 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.583 2.117 3.881 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.576 1.850 6.129 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.009 0.580 5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.950 1.954 5.414 1.00 0.00 H new ATOM 182 N ALA A 11 -5.409 4.558 4.115 1.00 0.00 N ATOM 183 CA ALA A 11 -5.301 6.022 4.371 1.00 0.00 C ATOM 184 C ALA A 11 -4.809 6.692 3.095 1.00 0.00 C ATOM 185 O ALA A 11 -4.173 7.727 3.122 1.00 0.00 O ATOM 186 CB ALA A 11 -4.305 6.275 5.506 1.00 0.00 C ATOM 0 H ALA A 11 -4.563 4.122 3.747 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.271 6.428 4.660 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.228 7.346 5.691 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.650 5.775 6.411 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.327 5.884 5.226 1.00 0.00 H new ATOM 192 N LEU A 12 -5.085 6.080 1.973 1.00 0.00 N ATOM 193 CA LEU A 12 -4.631 6.629 0.668 1.00 0.00 C ATOM 194 C LEU A 12 -3.191 6.184 0.455 1.00 0.00 C ATOM 195 O LEU A 12 -2.351 6.943 0.013 1.00 0.00 O ATOM 196 CB LEU A 12 -4.725 8.161 0.663 1.00 0.00 C ATOM 197 CG LEU A 12 -5.127 8.645 -0.736 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.652 8.629 -0.869 1.00 0.00 C ATOM 199 CD2 LEU A 12 -4.616 10.068 -0.945 1.00 0.00 C ATOM 0 H LEU A 12 -5.614 5.210 1.909 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.266 6.260 -0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.457 8.493 1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.767 8.596 0.948 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.692 7.984 -1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.934 8.973 -1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.020 7.614 -0.719 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.090 9.288 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.900 10.414 -1.939 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.052 10.725 -0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.530 10.082 -0.853 1.00 0.00 H new ATOM 211 N GLU A 13 -2.899 4.955 0.793 1.00 0.00 N ATOM 212 CA GLU A 13 -1.509 4.459 0.637 1.00 0.00 C ATOM 213 C GLU A 13 -0.578 5.412 1.374 1.00 0.00 C ATOM 214 O GLU A 13 0.598 5.515 1.087 1.00 0.00 O ATOM 215 CB GLU A 13 -1.154 4.396 -0.845 1.00 0.00 C ATOM 216 CG GLU A 13 0.315 3.975 -1.026 1.00 0.00 C ATOM 217 CD GLU A 13 1.168 5.198 -1.381 1.00 0.00 C ATOM 218 OE1 GLU A 13 0.770 5.936 -2.268 1.00 0.00 O ATOM 219 OE2 GLU A 13 2.204 5.375 -0.762 1.00 0.00 O ATOM 0 H GLU A 13 -3.564 4.279 1.169 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.408 3.457 1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.808 3.687 -1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.320 5.369 -1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.686 3.515 -0.110 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.393 3.225 -1.813 1.00 0.00 H new ATOM 226 N GLU A 14 -1.114 6.111 2.331 1.00 0.00 N ATOM 227 CA GLU A 14 -0.290 7.074 3.111 1.00 0.00 C ATOM 228 C GLU A 14 0.943 6.359 3.672 1.00 0.00 C ATOM 229 O GLU A 14 1.933 6.981 4.006 1.00 0.00 O ATOM 230 CB GLU A 14 -1.130 7.636 4.261 1.00 0.00 C ATOM 231 CG GLU A 14 -1.223 9.160 4.144 1.00 0.00 C ATOM 232 CD GLU A 14 0.162 9.773 4.358 1.00 0.00 C ATOM 233 OE1 GLU A 14 0.743 9.527 5.402 1.00 0.00 O ATOM 234 OE2 GLU A 14 0.619 10.481 3.473 1.00 0.00 O ATOM 0 H GLU A 14 -2.094 6.057 2.609 1.00 0.00 H new ATOM 0 HA GLU A 14 0.034 7.889 2.464 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.129 7.200 4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.683 7.363 5.217 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.608 9.437 3.163 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.923 9.550 4.883 1.00 0.00 H new ATOM 241 N ASP A 15 0.891 5.060 3.781 1.00 0.00 N ATOM 242 CA ASP A 15 2.057 4.309 4.324 1.00 0.00 C ATOM 243 C ASP A 15 3.237 4.420 3.357 1.00 0.00 C ATOM 244 O ASP A 15 3.839 3.432 2.982 1.00 0.00 O ATOM 245 CB ASP A 15 1.677 2.837 4.497 1.00 0.00 C ATOM 246 CG ASP A 15 2.887 2.055 5.013 1.00 0.00 C ATOM 247 OD1 ASP A 15 3.497 2.508 5.967 1.00 0.00 O ATOM 248 OD2 ASP A 15 3.182 1.015 4.445 1.00 0.00 O ATOM 0 H ASP A 15 0.090 4.486 3.517 1.00 0.00 H new ATOM 0 HA ASP A 15 2.341 4.730 5.289 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.846 2.745 5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.341 2.423 3.546 1.00 0.00 H new ATOM 253 N ASP A 16 3.575 5.613 2.952 1.00 0.00 N ATOM 254 CA ASP A 16 4.711 5.789 2.018 1.00 0.00 C ATOM 255 C ASP A 16 6.021 5.520 2.757 1.00 0.00 C ATOM 256 O ASP A 16 7.010 6.199 2.562 1.00 0.00 O ATOM 257 CB ASP A 16 4.698 7.222 1.480 1.00 0.00 C ATOM 258 CG ASP A 16 4.215 8.173 2.577 1.00 0.00 C ATOM 259 OD1 ASP A 16 4.775 8.130 3.660 1.00 0.00 O ATOM 260 OD2 ASP A 16 3.294 8.929 2.315 1.00 0.00 O ATOM 0 H ASP A 16 3.108 6.475 3.232 1.00 0.00 H new ATOM 0 HA ASP A 16 4.622 5.090 1.186 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.697 7.507 1.150 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.044 7.290 0.611 1.00 0.00 H new ATOM 265 N GLU A 17 6.036 4.530 3.605 1.00 0.00 N ATOM 266 CA GLU A 17 7.280 4.209 4.358 1.00 0.00 C ATOM 267 C GLU A 17 8.464 4.209 3.387 1.00 0.00 C ATOM 268 O GLU A 17 9.493 4.800 3.646 1.00 0.00 O ATOM 269 CB GLU A 17 7.145 2.827 5.006 1.00 0.00 C ATOM 270 CG GLU A 17 8.187 2.675 6.117 1.00 0.00 C ATOM 271 CD GLU A 17 9.589 2.649 5.505 1.00 0.00 C ATOM 272 OE1 GLU A 17 9.785 1.911 4.553 1.00 0.00 O ATOM 273 OE2 GLU A 17 10.443 3.368 5.998 1.00 0.00 O ATOM 0 H GLU A 17 5.238 3.928 3.809 1.00 0.00 H new ATOM 0 HA GLU A 17 7.443 4.954 5.136 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.142 2.703 5.415 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.282 2.048 4.256 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.103 3.501 6.824 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.006 1.757 6.676 1.00 0.00 H new ATOM 280 N GLU A 18 8.319 3.554 2.268 1.00 0.00 N ATOM 281 CA GLU A 18 9.423 3.517 1.276 1.00 0.00 C ATOM 282 C GLU A 18 9.317 4.733 0.355 1.00 0.00 C ATOM 283 O GLU A 18 10.287 5.165 -0.236 1.00 0.00 O ATOM 284 CB GLU A 18 9.322 2.236 0.444 1.00 0.00 C ATOM 285 CG GLU A 18 10.600 2.059 -0.380 1.00 0.00 C ATOM 286 CD GLU A 18 10.499 0.778 -1.208 1.00 0.00 C ATOM 287 OE1 GLU A 18 9.492 0.099 -1.094 1.00 0.00 O ATOM 288 OE2 GLU A 18 11.431 0.496 -1.943 1.00 0.00 O ATOM 0 H GLU A 18 7.479 3.042 2.000 1.00 0.00 H new ATOM 0 HA GLU A 18 10.381 3.535 1.796 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.176 1.376 1.098 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.456 2.286 -0.215 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.745 2.918 -1.035 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.467 2.011 0.279 1.00 0.00 H new ATOM 295 N GLY A 19 8.143 5.292 0.227 1.00 0.00 N ATOM 296 CA GLY A 19 7.977 6.482 -0.656 1.00 0.00 C ATOM 297 C GLY A 19 8.628 7.701 0.000 1.00 0.00 C ATOM 298 O GLY A 19 8.545 8.805 -0.503 1.00 0.00 O ATOM 0 H GLY A 19 7.293 4.976 0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.432 6.293 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.918 6.673 -0.832 1.00 0.00 H new ATOM 302 N GLU A 20 9.274 7.512 1.117 1.00 0.00 N ATOM 303 CA GLU A 20 9.930 8.662 1.804 1.00 0.00 C ATOM 304 C GLU A 20 10.958 9.297 0.865 1.00 0.00 C ATOM 305 O GLU A 20 11.702 8.556 0.245 1.00 0.00 O ATOM 306 CB GLU A 20 10.632 8.168 3.071 1.00 0.00 C ATOM 307 CG GLU A 20 9.589 7.812 4.131 1.00 0.00 C ATOM 308 CD GLU A 20 8.998 9.096 4.718 1.00 0.00 C ATOM 309 OE1 GLU A 20 8.063 9.617 4.133 1.00 0.00 O ATOM 310 OE2 GLU A 20 9.495 9.538 5.742 1.00 0.00 O ATOM 311 OXT GLU A 20 10.983 10.513 0.784 1.00 0.00 O ATOM 0 H GLU A 20 9.377 6.611 1.585 1.00 0.00 H new ATOM 0 HA GLU A 20 9.177 9.402 2.073 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.245 7.296 2.843 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.303 8.939 3.451 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.799 7.204 3.689 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.046 7.216 4.920 1.00 0.00 H new TER 318 GLU A 20