USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 133 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 GLY N :NH3+ -165:sc= -0.0568 (180deg=-0.351) USER MOD Single : A 12 ASN : amide:sc= -0.028 K(o=-0.028,f=-1.5) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.744 -3.405 0.865 1.00 0.00 N ATOM 2 CA GLY A 1 -14.355 -2.005 0.840 1.00 0.00 C ATOM 3 C GLY A 1 -12.938 -1.820 1.387 1.00 0.00 C ATOM 4 O GLY A 1 -12.243 -0.877 1.013 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.585 -3.542 0.268 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.963 -3.989 0.503 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.963 -3.687 1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.407 -1.628 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.057 -1.418 1.432 1.00 0.00 H new ATOM 8 N LEU A 2 -12.551 -2.735 2.264 1.00 0.00 N ATOM 9 CA LEU A 2 -11.230 -2.684 2.866 1.00 0.00 C ATOM 10 C LEU A 2 -10.191 -3.153 1.846 1.00 0.00 C ATOM 11 O LEU A 2 -9.188 -2.479 1.623 1.00 0.00 O ATOM 12 CB LEU A 2 -11.208 -3.476 4.175 1.00 0.00 C ATOM 13 CG LEU A 2 -10.257 -2.958 5.257 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.991 -2.043 6.238 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.553 -4.116 5.968 1.00 0.00 C ATOM 0 H LEU A 2 -13.130 -3.516 2.572 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.973 -1.660 3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.218 -3.491 4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.940 -4.508 3.948 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.484 -2.359 4.776 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.293 -1.689 6.997 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.406 -1.191 5.700 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.798 -2.597 6.718 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.883 -3.721 6.732 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.296 -4.761 6.436 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.977 -4.692 5.243 1.00 0.00 H new ATOM 27 N PHE A 3 -10.468 -4.305 1.253 1.00 0.00 N ATOM 28 CA PHE A 3 -9.570 -4.872 0.262 1.00 0.00 C ATOM 29 C PHE A 3 -9.316 -3.883 -0.877 1.00 0.00 C ATOM 30 O PHE A 3 -8.307 -3.979 -1.574 1.00 0.00 O ATOM 31 CB PHE A 3 -10.256 -6.117 -0.303 1.00 0.00 C ATOM 32 CG PHE A 3 -9.299 -7.271 -0.609 1.00 0.00 C ATOM 33 CD1 PHE A 3 -8.424 -7.699 0.341 1.00 0.00 C ATOM 34 CD2 PHE A 3 -9.322 -7.868 -1.831 1.00 0.00 C ATOM 35 CE1 PHE A 3 -7.536 -8.769 0.058 1.00 0.00 C ATOM 36 CE2 PHE A 3 -8.434 -8.940 -2.114 1.00 0.00 C ATOM 37 CZ PHE A 3 -7.560 -9.368 -1.165 1.00 0.00 C ATOM 0 H PHE A 3 -11.302 -4.861 1.440 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.611 -5.109 0.722 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.007 -6.460 0.409 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.784 -5.845 -1.217 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.405 -7.224 1.311 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.015 -7.527 -2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.841 -9.108 0.812 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.453 -9.415 -3.084 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.885 -10.183 -1.381 1.00 0.00 H new ATOM 47 N GLY A 4 -10.249 -2.954 -1.031 1.00 0.00 N ATOM 48 CA GLY A 4 -10.139 -1.948 -2.073 1.00 0.00 C ATOM 49 C GLY A 4 -9.369 -0.724 -1.574 1.00 0.00 C ATOM 50 O GLY A 4 -8.844 0.051 -2.372 1.00 0.00 O ATOM 0 H GLY A 4 -11.085 -2.877 -0.451 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.633 -2.372 -2.940 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.134 -1.647 -2.400 1.00 0.00 H new ATOM 54 N ALA A 5 -9.329 -0.586 -0.257 1.00 0.00 N ATOM 55 CA ALA A 5 -8.633 0.531 0.357 1.00 0.00 C ATOM 56 C ALA A 5 -7.141 0.205 0.457 1.00 0.00 C ATOM 57 O ALA A 5 -6.304 1.106 0.470 1.00 0.00 O ATOM 58 CB ALA A 5 -9.255 0.832 1.723 1.00 0.00 C ATOM 0 H ALA A 5 -9.768 -1.230 0.402 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.735 1.428 -0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.733 1.670 2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.307 1.086 1.596 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.169 -0.046 2.364 1.00 0.00 H new ATOM 64 N ILE A 6 -6.854 -1.087 0.523 1.00 0.00 N ATOM 65 CA ILE A 6 -5.477 -1.543 0.620 1.00 0.00 C ATOM 66 C ILE A 6 -4.619 -0.780 -0.390 1.00 0.00 C ATOM 67 O ILE A 6 -3.518 -0.338 -0.067 1.00 0.00 O ATOM 68 CB ILE A 6 -5.404 -3.064 0.466 1.00 0.00 C ATOM 69 CG1 ILE A 6 -6.310 -3.762 1.483 1.00 0.00 C ATOM 70 CG2 ILE A 6 -3.959 -3.555 0.555 1.00 0.00 C ATOM 71 CD1 ILE A 6 -5.999 -5.258 1.558 1.00 0.00 C ATOM 0 H ILE A 6 -7.551 -1.832 0.511 1.00 0.00 H new ATOM 0 HA ILE A 6 -5.073 -1.327 1.609 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.772 -3.325 -0.526 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.176 -3.309 2.466 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.354 -3.617 1.205 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.935 -4.639 0.443 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.369 -3.095 -0.238 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.541 -3.282 1.524 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.657 -5.730 2.288 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.157 -5.712 0.580 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.961 -5.399 1.860 1.00 0.00 H new ATOM 83 N ALA A 7 -5.155 -0.650 -1.595 1.00 0.00 N ATOM 84 CA ALA A 7 -4.453 0.051 -2.656 1.00 0.00 C ATOM 85 C ALA A 7 -3.900 1.369 -2.110 1.00 0.00 C ATOM 86 O ALA A 7 -2.767 1.742 -2.409 1.00 0.00 O ATOM 87 CB ALA A 7 -5.396 0.260 -3.843 1.00 0.00 C ATOM 0 H ALA A 7 -6.068 -1.019 -1.860 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.608 -0.539 -3.013 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.868 0.786 -4.639 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.737 -0.707 -4.212 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.255 0.851 -3.525 1.00 0.00 H new ATOM 93 N GLY A 8 -4.727 2.038 -1.320 1.00 0.00 N ATOM 94 CA GLY A 8 -4.335 3.308 -0.731 1.00 0.00 C ATOM 95 C GLY A 8 -3.186 3.120 0.262 1.00 0.00 C ATOM 96 O GLY A 8 -2.357 4.012 0.433 1.00 0.00 O ATOM 0 H GLY A 8 -5.666 1.725 -1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.032 3.999 -1.517 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.189 3.757 -0.224 1.00 0.00 H new ATOM 100 N PHE A 9 -3.173 1.952 0.889 1.00 0.00 N ATOM 101 CA PHE A 9 -2.140 1.636 1.860 1.00 0.00 C ATOM 102 C PHE A 9 -0.835 1.244 1.164 1.00 0.00 C ATOM 103 O PHE A 9 0.244 1.379 1.739 1.00 0.00 O ATOM 104 CB PHE A 9 -2.644 0.446 2.679 1.00 0.00 C ATOM 105 CG PHE A 9 -3.215 0.829 4.046 1.00 0.00 C ATOM 106 CD1 PHE A 9 -2.399 0.885 5.133 1.00 0.00 C ATOM 107 CD2 PHE A 9 -4.539 1.113 4.175 1.00 0.00 C ATOM 108 CE1 PHE A 9 -2.929 1.239 6.402 1.00 0.00 C ATOM 109 CE2 PHE A 9 -5.069 1.469 5.444 1.00 0.00 C ATOM 110 CZ PHE A 9 -4.252 1.524 6.530 1.00 0.00 C ATOM 0 H PHE A 9 -3.861 1.214 0.743 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.940 2.505 2.486 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.413 -0.075 2.109 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.823 -0.256 2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.348 0.660 5.031 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.187 1.068 3.312 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.281 1.282 7.265 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.120 1.696 5.546 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.655 1.794 7.495 1.00 0.00 H new ATOM 120 N ILE A 10 -0.977 0.767 -0.063 1.00 0.00 N ATOM 121 CA ILE A 10 0.177 0.355 -0.844 1.00 0.00 C ATOM 122 C ILE A 10 1.147 1.530 -0.973 1.00 0.00 C ATOM 123 O ILE A 10 2.352 1.332 -1.118 1.00 0.00 O ATOM 124 CB ILE A 10 -0.266 -0.228 -2.189 1.00 0.00 C ATOM 125 CG1 ILE A 10 -1.214 -1.411 -1.988 1.00 0.00 C ATOM 126 CG2 ILE A 10 0.944 -0.601 -3.049 1.00 0.00 C ATOM 127 CD1 ILE A 10 -1.368 -2.215 -3.281 1.00 0.00 C ATOM 0 H ILE A 10 -1.874 0.656 -0.536 1.00 0.00 H new ATOM 0 HA ILE A 10 0.713 -0.447 -0.336 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.820 0.540 -2.729 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.833 -2.057 -1.197 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.189 -1.049 -1.662 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.602 -1.013 -3.999 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.546 0.288 -3.235 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.546 -1.345 -2.527 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.047 -3.051 -3.111 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.772 -1.572 -4.063 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.395 -2.596 -3.591 1.00 0.00 H new ATOM 139 N GLU A 11 0.585 2.729 -0.914 1.00 0.00 N ATOM 140 CA GLU A 11 1.386 3.937 -1.022 1.00 0.00 C ATOM 141 C GLU A 11 2.405 4.001 0.117 1.00 0.00 C ATOM 142 O GLU A 11 3.409 4.705 0.018 1.00 0.00 O ATOM 143 CB GLU A 11 0.498 5.182 -1.036 1.00 0.00 C ATOM 144 CG GLU A 11 0.120 5.602 0.386 1.00 0.00 C ATOM 145 CD GLU A 11 -0.889 6.752 0.368 1.00 0.00 C ATOM 146 OE1 GLU A 11 -0.432 7.908 0.245 1.00 0.00 O ATOM 147 OE2 GLU A 11 -2.098 6.448 0.478 1.00 0.00 O ATOM 0 H GLU A 11 -0.415 2.890 -0.793 1.00 0.00 H new ATOM 0 HA GLU A 11 1.929 3.908 -1.967 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.020 5.999 -1.534 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.405 4.982 -1.612 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.303 4.751 0.920 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.015 5.907 0.929 1.00 0.00 H new ATOM 154 N ASN A 12 2.111 3.259 1.174 1.00 0.00 N ATOM 155 CA ASN A 12 2.990 3.223 2.331 1.00 0.00 C ATOM 156 C ASN A 12 3.606 1.828 2.455 1.00 0.00 C ATOM 157 O ASN A 12 4.759 1.689 2.863 1.00 0.00 O ATOM 158 CB ASN A 12 2.216 3.514 3.619 1.00 0.00 C ATOM 159 CG ASN A 12 1.792 4.982 3.684 1.00 0.00 C ATOM 160 OD1 ASN A 12 2.385 5.855 3.070 1.00 0.00 O ATOM 161 ND2 ASN A 12 0.736 5.206 4.461 1.00 0.00 N ATOM 0 H ASN A 12 1.277 2.678 1.254 1.00 0.00 H new ATOM 0 HA ASN A 12 3.761 3.982 2.193 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.335 2.875 3.670 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.836 3.272 4.482 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.376 6.154 4.571 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.286 4.430 4.947 1.00 0.00 H new ATOM 168 N ALA A 13 2.813 0.831 2.096 1.00 0.00 N ATOM 169 CA ALA A 13 3.266 -0.548 2.161 1.00 0.00 C ATOM 170 C ALA A 13 4.214 -0.824 0.992 1.00 0.00 C ATOM 171 O ALA A 13 4.925 -1.828 0.989 1.00 0.00 O ATOM 172 CB ALA A 13 2.057 -1.484 2.165 1.00 0.00 C ATOM 0 H ALA A 13 1.858 0.950 1.758 1.00 0.00 H new ATOM 0 HA ALA A 13 3.819 -0.727 3.083 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.398 -2.518 2.214 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.432 -1.267 3.031 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.479 -1.335 1.253 1.00 0.00 H new ATOM 178 N TRP A 14 4.192 0.083 0.027 1.00 0.00 N ATOM 179 CA TRP A 14 5.041 -0.050 -1.145 1.00 0.00 C ATOM 180 C TRP A 14 6.237 0.889 -0.974 1.00 0.00 C ATOM 181 O TRP A 14 7.339 0.444 -0.659 1.00 0.00 O ATOM 182 CB TRP A 14 4.251 0.217 -2.428 1.00 0.00 C ATOM 183 CG TRP A 14 4.980 -0.198 -3.706 1.00 0.00 C ATOM 184 CD1 TRP A 14 5.997 -1.062 -3.833 1.00 0.00 C ATOM 185 CD2 TRP A 14 4.706 0.270 -5.044 1.00 0.00 C ATOM 186 NE1 TRP A 14 6.396 -1.183 -5.149 1.00 0.00 N ATOM 187 CE2 TRP A 14 5.586 -0.348 -5.908 1.00 0.00 C ATOM 188 CE3 TRP A 14 3.744 1.186 -5.508 1.00 0.00 C ATOM 189 CZ2 TRP A 14 5.594 -0.117 -7.289 1.00 0.00 C ATOM 190 CZ3 TRP A 14 3.765 1.405 -6.890 1.00 0.00 C ATOM 191 CH2 TRP A 14 4.645 0.791 -7.774 1.00 0.00 C ATOM 0 H TRP A 14 3.600 0.913 0.032 1.00 0.00 H new ATOM 0 HA TRP A 14 5.411 -1.071 -1.238 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.301 -0.315 -2.375 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.018 1.280 -2.484 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.447 -1.596 -3.009 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.148 -1.777 -5.500 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.045 1.681 -4.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.295 -0.613 -7.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 3.047 2.100 -7.299 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.597 1.013 -8.830 1.00 0.00 H new ATOM 202 N GLU A 15 5.977 2.170 -1.188 1.00 0.00 N ATOM 203 CA GLU A 15 7.018 3.176 -1.059 1.00 0.00 C ATOM 204 C GLU A 15 7.939 2.841 0.115 1.00 0.00 C ATOM 205 O GLU A 15 9.132 3.139 0.079 1.00 0.00 O ATOM 206 CB GLU A 15 6.415 4.573 -0.902 1.00 0.00 C ATOM 207 CG GLU A 15 7.303 5.631 -1.559 1.00 0.00 C ATOM 208 CD GLU A 15 6.927 5.827 -3.029 1.00 0.00 C ATOM 209 OE1 GLU A 15 5.775 6.247 -3.269 1.00 0.00 O ATOM 210 OE2 GLU A 15 7.802 5.552 -3.879 1.00 0.00 O ATOM 0 H GLU A 15 5.061 2.535 -1.450 1.00 0.00 H new ATOM 0 HA GLU A 15 7.612 3.174 -1.973 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.422 4.597 -1.351 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.292 4.803 0.156 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.204 6.576 -1.025 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.348 5.331 -1.484 1.00 0.00 H new ATOM 217 N GLY A 16 7.350 2.225 1.130 1.00 0.00 N ATOM 218 CA GLY A 16 8.103 1.847 2.313 1.00 0.00 C ATOM 219 C GLY A 16 9.009 0.647 2.028 1.00 0.00 C ATOM 220 O GLY A 16 10.201 0.678 2.329 1.00 0.00 O ATOM 0 H GLY A 16 6.361 1.979 1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.706 2.690 2.649 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.416 1.604 3.123 1.00 0.00 H new ATOM 224 N MET A 17 8.408 -0.383 1.447 1.00 0.00 N ATOM 225 CA MET A 17 9.146 -1.589 1.117 1.00 0.00 C ATOM 226 C MET A 17 10.183 -1.317 0.025 1.00 0.00 C ATOM 227 O MET A 17 11.013 -2.173 -0.276 1.00 0.00 O ATOM 228 CB MET A 17 8.172 -2.668 0.638 1.00 0.00 C ATOM 229 CG MET A 17 8.161 -3.861 1.596 1.00 0.00 C ATOM 230 SD MET A 17 9.295 -5.114 1.022 1.00 0.00 S ATOM 231 CE MET A 17 8.702 -6.518 1.952 1.00 0.00 C ATOM 0 H MET A 17 7.419 -0.406 1.197 1.00 0.00 H new ATOM 0 HA MET A 17 9.669 -1.928 2.011 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.169 -2.249 0.562 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.455 -3.001 -0.360 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.442 -3.536 2.598 1.00 0.00 H new ATOM 0 HG3 MET A 17 7.154 -4.274 1.665 1.00 0.00 H new ATOM 0 HE1 MET A 17 9.304 -7.394 1.712 1.00 0.00 H new ATOM 0 HE2 MET A 17 8.778 -6.307 3.019 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.661 -6.712 1.694 1.00 0.00 H new ATOM 241 N ILE A 18 10.101 -0.121 -0.539 1.00 0.00 N ATOM 242 CA ILE A 18 11.021 0.275 -1.592 1.00 0.00 C ATOM 243 C ILE A 18 12.166 1.086 -0.982 1.00 0.00 C ATOM 244 O ILE A 18 13.279 1.087 -1.506 1.00 0.00 O ATOM 245 CB ILE A 18 10.275 1.008 -2.709 1.00 0.00 C ATOM 246 CG1 ILE A 18 9.173 0.128 -3.300 1.00 0.00 C ATOM 247 CG2 ILE A 18 11.246 1.507 -3.780 1.00 0.00 C ATOM 248 CD1 ILE A 18 8.276 0.932 -4.244 1.00 0.00 C ATOM 0 H ILE A 18 9.411 0.587 -0.287 1.00 0.00 H new ATOM 0 HA ILE A 18 11.465 -0.603 -2.061 1.00 0.00 H new ATOM 0 HB ILE A 18 9.791 1.885 -2.279 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.620 -0.707 -3.840 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.572 -0.297 -2.496 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.690 2.024 -4.562 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.963 2.193 -3.330 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.778 0.659 -4.213 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.501 0.282 -4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.812 1.751 -3.695 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.876 1.336 -5.060 1.00 0.00 H new ATOM 260 N ASP A 19 11.854 1.758 0.116 1.00 0.00 N ATOM 261 CA ASP A 19 12.844 2.572 0.803 1.00 0.00 C ATOM 262 C ASP A 19 13.613 3.405 -0.224 1.00 0.00 C ATOM 263 O ASP A 19 14.843 3.436 -0.207 1.00 0.00 O ATOM 264 CB ASP A 19 13.851 1.698 1.553 1.00 0.00 C ATOM 265 CG ASP A 19 14.358 2.283 2.872 1.00 0.00 C ATOM 266 OD1 ASP A 19 15.374 3.009 2.817 1.00 0.00 O ATOM 267 OD2 ASP A 19 13.719 1.992 3.905 1.00 0.00 O ATOM 0 H ASP A 19 10.930 1.756 0.548 1.00 0.00 H new ATOM 0 HA ASP A 19 12.321 3.211 1.515 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.390 0.731 1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 19 14.706 1.514 0.902 1.00 0.00 H new ATOM 272 N GLY A 20 12.858 4.060 -1.093 1.00 0.00 N ATOM 273 CA GLY A 20 13.454 4.892 -2.125 1.00 0.00 C ATOM 274 C GLY A 20 13.964 6.210 -1.540 1.00 0.00 C ATOM 275 O GLY A 20 15.013 6.708 -1.944 1.00 0.00 O ATOM 0 H GLY A 20 11.838 4.032 -1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 20 14.278 4.357 -2.598 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.718 5.096 -2.903 1.00 0.00 H new TER 279 GLY A 20