USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 139 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 VAL N :NH3+ -176:sc= -0.113 (180deg=-0.134) USER MOD Single : A 12 ASN : amide:sc= 1.21 K(o=1.2,f=-0.0071) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 16.092 0.411 -0.860 1.00 0.00 N ATOM 2 CA VAL A 1 14.645 0.545 -0.603 1.00 0.00 C ATOM 3 C VAL A 1 14.114 1.634 -1.527 1.00 0.00 C ATOM 4 O VAL A 1 14.891 2.519 -1.882 1.00 0.00 O ATOM 5 CB VAL A 1 14.343 0.861 0.880 1.00 0.00 C ATOM 6 CG1 VAL A 1 14.721 -0.334 1.767 1.00 0.00 C ATOM 7 CG2 VAL A 1 15.040 2.125 1.412 1.00 0.00 C ATOM 0 H1 VAL A 1 16.474 -0.372 -0.293 1.00 0.00 H new ATOM 0 H2 VAL A 1 16.249 0.216 -1.870 1.00 0.00 H new ATOM 0 H3 VAL A 1 16.574 1.295 -0.599 1.00 0.00 H new ATOM 0 HA VAL A 1 14.146 -0.402 -0.807 1.00 0.00 H new ATOM 0 HB VAL A 1 13.271 1.054 0.923 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.503 -0.097 2.808 1.00 0.00 H new ATOM 0 HG12 VAL A 1 14.144 -1.208 1.465 1.00 0.00 H new ATOM 0 HG13 VAL A 1 15.785 -0.546 1.658 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.775 2.274 2.459 1.00 0.00 H new ATOM 0 HG22 VAL A 1 16.120 2.009 1.324 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.720 2.989 0.830 1.00 0.00 H new ATOM 19 N LEU A 2 12.837 1.577 -1.923 1.00 0.00 N ATOM 20 CA LEU A 2 12.193 2.623 -2.711 1.00 0.00 C ATOM 21 C LEU A 2 10.811 2.866 -2.115 1.00 0.00 C ATOM 22 O LEU A 2 10.144 1.925 -1.677 1.00 0.00 O ATOM 23 CB LEU A 2 12.064 2.254 -4.195 1.00 0.00 C ATOM 24 CG LEU A 2 13.404 1.934 -4.895 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.684 0.424 -4.945 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.410 2.493 -6.318 1.00 0.00 C ATOM 0 H LEU A 2 12.220 0.795 -1.701 1.00 0.00 H new ATOM 0 HA LEU A 2 12.811 3.520 -2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.406 1.390 -4.286 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.582 3.078 -4.721 1.00 0.00 H new ATOM 0 HG LEU A 2 14.190 2.407 -4.306 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.636 0.247 -5.446 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.729 0.028 -3.930 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.886 -0.076 -5.495 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.361 2.259 -6.797 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.596 2.045 -6.888 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.277 3.574 -6.285 1.00 0.00 H new ATOM 38 N PHE A 3 10.374 4.127 -2.126 1.00 0.00 N ATOM 39 CA PHE A 3 9.165 4.544 -1.417 1.00 0.00 C ATOM 40 C PHE A 3 7.892 3.935 -2.004 1.00 0.00 C ATOM 41 O PHE A 3 6.915 3.740 -1.289 1.00 0.00 O ATOM 42 CB PHE A 3 9.078 6.075 -1.356 1.00 0.00 C ATOM 43 CG PHE A 3 7.937 6.579 -0.490 1.00 0.00 C ATOM 44 CD1 PHE A 3 8.009 6.454 0.912 1.00 0.00 C ATOM 45 CD2 PHE A 3 6.785 7.137 -1.079 1.00 0.00 C ATOM 46 CE1 PHE A 3 6.934 6.870 1.717 1.00 0.00 C ATOM 47 CE2 PHE A 3 5.716 7.564 -0.273 1.00 0.00 C ATOM 48 CZ PHE A 3 5.787 7.425 1.124 1.00 0.00 C ATOM 0 H PHE A 3 10.845 4.883 -2.623 1.00 0.00 H new ATOM 0 HA PHE A 3 9.242 4.159 -0.400 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.018 6.470 -0.972 1.00 0.00 H new ATOM 0 HB3 PHE A 3 8.958 6.465 -2.367 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.894 6.037 1.370 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.723 7.237 -2.153 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.990 6.763 2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.839 8.000 -0.728 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.960 7.745 1.741 1.00 0.00 H new ATOM 58 N GLY A 4 7.940 3.551 -3.279 1.00 0.00 N ATOM 59 CA GLY A 4 6.833 2.918 -3.984 1.00 0.00 C ATOM 60 C GLY A 4 6.375 1.616 -3.323 1.00 0.00 C ATOM 61 O GLY A 4 5.204 1.272 -3.429 1.00 0.00 O ATOM 0 H GLY A 4 8.769 3.675 -3.861 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.993 3.612 -4.030 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.133 2.712 -5.012 1.00 0.00 H new ATOM 65 N ALA A 5 7.260 0.910 -2.608 1.00 0.00 N ATOM 66 CA ALA A 5 6.894 -0.257 -1.811 1.00 0.00 C ATOM 67 C ALA A 5 6.281 0.179 -0.477 1.00 0.00 C ATOM 68 O ALA A 5 5.260 -0.364 -0.055 1.00 0.00 O ATOM 69 CB ALA A 5 8.138 -1.123 -1.579 1.00 0.00 C ATOM 0 H ALA A 5 8.254 1.137 -2.569 1.00 0.00 H new ATOM 0 HA ALA A 5 6.148 -0.843 -2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.868 -1.995 -0.984 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.539 -1.448 -2.539 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.892 -0.542 -1.049 1.00 0.00 H new ATOM 75 N ILE A 6 6.907 1.170 0.172 1.00 0.00 N ATOM 76 CA ILE A 6 6.541 1.692 1.484 1.00 0.00 C ATOM 77 C ILE A 6 5.125 2.254 1.494 1.00 0.00 C ATOM 78 O ILE A 6 4.364 2.063 2.436 1.00 0.00 O ATOM 79 CB ILE A 6 7.612 2.705 1.965 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.035 2.101 1.836 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.324 3.160 3.408 1.00 0.00 C ATOM 82 CD1 ILE A 6 10.177 2.975 2.367 1.00 0.00 C ATOM 0 H ILE A 6 7.717 1.646 -0.225 1.00 0.00 H new ATOM 0 HA ILE A 6 6.526 0.873 2.203 1.00 0.00 H new ATOM 0 HB ILE A 6 7.565 3.586 1.324 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.055 1.148 2.365 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.225 1.886 0.784 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.088 3.870 3.725 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.345 3.637 3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.335 2.295 4.071 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.126 2.458 2.228 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.195 3.920 1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.023 3.170 3.428 1.00 0.00 H new ATOM 94 N ALA A 7 4.809 2.901 0.392 1.00 0.00 N ATOM 95 CA ALA A 7 3.493 3.351 -0.025 1.00 0.00 C ATOM 96 C ALA A 7 2.658 2.156 -0.492 1.00 0.00 C ATOM 97 O ALA A 7 1.611 1.879 0.093 1.00 0.00 O ATOM 98 CB ALA A 7 3.634 4.403 -1.132 1.00 0.00 C ATOM 0 H ALA A 7 5.523 3.147 -0.293 1.00 0.00 H new ATOM 0 HA ALA A 7 2.977 3.812 0.817 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.645 4.739 -1.443 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.204 5.253 -0.756 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.154 3.966 -1.985 1.00 0.00 H new ATOM 104 N GLY A 8 3.138 1.424 -1.507 1.00 0.00 N ATOM 105 CA GLY A 8 2.352 0.448 -2.250 1.00 0.00 C ATOM 106 C GLY A 8 1.719 -0.627 -1.377 1.00 0.00 C ATOM 107 O GLY A 8 0.619 -1.086 -1.691 1.00 0.00 O ATOM 0 H GLY A 8 4.101 1.500 -1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.565 0.969 -2.796 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.992 -0.030 -2.992 1.00 0.00 H new ATOM 111 N PHE A 9 2.378 -1.021 -0.283 1.00 0.00 N ATOM 112 CA PHE A 9 1.840 -2.004 0.648 1.00 0.00 C ATOM 113 C PHE A 9 0.616 -1.467 1.397 1.00 0.00 C ATOM 114 O PHE A 9 -0.330 -2.213 1.629 1.00 0.00 O ATOM 115 CB PHE A 9 2.947 -2.425 1.624 1.00 0.00 C ATOM 116 CG PHE A 9 2.532 -3.513 2.596 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.561 -4.863 2.197 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.101 -3.178 3.895 1.00 0.00 C ATOM 119 CE1 PHE A 9 2.161 -5.873 3.090 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.700 -4.188 4.787 1.00 0.00 C ATOM 121 CZ PHE A 9 1.729 -5.535 4.385 1.00 0.00 C ATOM 0 H PHE A 9 3.298 -0.665 -0.023 1.00 0.00 H new ATOM 0 HA PHE A 9 1.502 -2.874 0.085 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.808 -2.772 1.053 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.270 -1.551 2.189 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.891 -5.124 1.202 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.079 -2.144 4.206 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.186 -6.908 2.782 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.369 -3.929 5.782 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.420 -6.310 5.071 1.00 0.00 H new ATOM 131 N ILE A 10 0.605 -0.179 1.750 1.00 0.00 N ATOM 132 CA ILE A 10 -0.517 0.486 2.416 1.00 0.00 C ATOM 133 C ILE A 10 -1.680 0.645 1.429 1.00 0.00 C ATOM 134 O ILE A 10 -2.843 0.564 1.813 1.00 0.00 O ATOM 135 CB ILE A 10 -0.085 1.868 2.971 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.290 1.776 3.669 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.158 2.410 3.938 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.790 3.080 4.298 1.00 0.00 C ATOM 0 H ILE A 10 1.394 0.444 1.577 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.842 -0.128 3.256 1.00 0.00 H new ATOM 0 HB ILE A 10 0.012 2.562 2.136 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.235 1.014 4.446 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.027 1.436 2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.845 3.381 4.322 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.104 2.518 3.408 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.284 1.715 4.768 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.762 2.911 4.762 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.885 3.844 3.526 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.080 3.415 5.054 1.00 0.00 H new ATOM 150 N GLU A 11 -1.365 0.853 0.151 1.00 0.00 N ATOM 151 CA GLU A 11 -2.308 1.212 -0.902 1.00 0.00 C ATOM 152 C GLU A 11 -3.014 -0.059 -1.362 1.00 0.00 C ATOM 153 O GLU A 11 -4.242 -0.130 -1.319 1.00 0.00 O ATOM 154 CB GLU A 11 -1.563 1.921 -2.049 1.00 0.00 C ATOM 155 CG GLU A 11 -1.063 3.315 -1.621 1.00 0.00 C ATOM 156 CD GLU A 11 -0.121 3.965 -2.643 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.893 3.321 -2.994 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.392 5.124 -3.027 1.00 0.00 O ATOM 0 H GLU A 11 -0.407 0.772 -0.190 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.061 1.911 -0.536 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.717 1.311 -2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.226 2.019 -2.909 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.921 3.968 -1.463 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.547 3.230 -0.665 1.00 0.00 H new ATOM 165 N ASN A 12 -2.238 -1.108 -1.677 1.00 0.00 N ATOM 166 CA ASN A 12 -2.781 -2.448 -1.900 1.00 0.00 C ATOM 167 C ASN A 12 -3.369 -3.016 -0.605 1.00 0.00 C ATOM 168 O ASN A 12 -4.179 -3.938 -0.664 1.00 0.00 O ATOM 169 CB ASN A 12 -1.700 -3.399 -2.440 1.00 0.00 C ATOM 170 CG ASN A 12 -1.294 -3.073 -3.873 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.829 -3.631 -4.822 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.337 -2.174 -4.058 1.00 0.00 N ATOM 0 H ASN A 12 -1.225 -1.048 -1.783 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.574 -2.364 -2.643 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.822 -3.347 -1.797 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.068 -4.424 -2.395 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.035 -1.937 -5.003 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.098 -1.719 -3.255 1.00 0.00 H new ATOM 179 N GLY A 13 -2.987 -2.469 0.556 1.00 0.00 N ATOM 180 CA GLY A 13 -3.580 -2.840 1.833 1.00 0.00 C ATOM 181 C GLY A 13 -4.999 -2.286 1.945 1.00 0.00 C ATOM 182 O GLY A 13 -5.935 -3.022 2.255 1.00 0.00 O ATOM 0 H GLY A 13 -2.259 -1.759 0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.598 -3.925 1.930 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.968 -2.457 2.650 1.00 0.00 H new ATOM 186 N TRP A 14 -5.155 -0.985 1.682 1.00 0.00 N ATOM 187 CA TRP A 14 -6.419 -0.272 1.722 1.00 0.00 C ATOM 188 C TRP A 14 -7.345 -0.832 0.644 1.00 0.00 C ATOM 189 O TRP A 14 -8.404 -1.398 0.940 1.00 0.00 O ATOM 190 CB TRP A 14 -6.146 1.235 1.552 1.00 0.00 C ATOM 191 CG TRP A 14 -7.341 2.130 1.395 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.508 2.020 2.068 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.510 3.269 0.494 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.390 2.987 1.635 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.835 3.773 0.647 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.692 3.910 -0.462 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.334 4.832 -0.127 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.182 4.967 -1.251 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.501 5.425 -1.090 1.00 0.00 C ATOM 0 H TRP A 14 -4.371 -0.385 1.427 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.921 -0.409 2.680 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.578 1.576 2.418 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.507 1.367 0.679 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.718 1.285 2.831 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.335 3.106 2.000 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.671 3.583 -0.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.344 5.186 0.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.540 5.430 -1.986 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.873 6.231 -1.705 1.00 0.00 H new ATOM 210 N GLU A 15 -6.921 -0.719 -0.616 1.00 0.00 N ATOM 211 CA GLU A 15 -7.775 -1.002 -1.768 1.00 0.00 C ATOM 212 C GLU A 15 -7.700 -2.479 -2.175 1.00 0.00 C ATOM 213 O GLU A 15 -8.035 -2.860 -3.295 1.00 0.00 O ATOM 214 CB GLU A 15 -7.376 -0.087 -2.944 1.00 0.00 C ATOM 215 CG GLU A 15 -7.434 1.408 -2.604 1.00 0.00 C ATOM 216 CD GLU A 15 -6.909 2.272 -3.755 1.00 0.00 C ATOM 217 OE1 GLU A 15 -7.654 2.434 -4.747 1.00 0.00 O ATOM 218 OE2 GLU A 15 -5.761 2.757 -3.632 1.00 0.00 O ATOM 0 H GLU A 15 -5.976 -0.429 -0.865 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.809 -0.798 -1.490 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.365 -0.340 -3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.036 -0.285 -3.788 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.462 1.690 -2.377 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.845 1.600 -1.707 1.00 0.00 H new ATOM 225 N GLY A 16 -7.321 -3.323 -1.218 1.00 0.00 N ATOM 226 CA GLY A 16 -7.342 -4.773 -1.319 1.00 0.00 C ATOM 227 C GLY A 16 -8.553 -5.366 -0.603 1.00 0.00 C ATOM 228 O GLY A 16 -8.847 -6.545 -0.795 1.00 0.00 O ATOM 0 H GLY A 16 -6.977 -2.997 -0.315 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.359 -5.065 -2.369 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.428 -5.182 -0.889 1.00 0.00 H new ATOM 232 N MET A 17 -9.253 -4.574 0.223 1.00 0.00 N ATOM 233 CA MET A 17 -10.390 -5.039 1.002 1.00 0.00 C ATOM 234 C MET A 17 -11.470 -3.981 1.203 1.00 0.00 C ATOM 235 O MET A 17 -12.655 -4.315 1.275 1.00 0.00 O ATOM 236 CB MET A 17 -9.839 -5.600 2.327 1.00 0.00 C ATOM 237 CG MET A 17 -10.887 -5.714 3.431 1.00 0.00 C ATOM 238 SD MET A 17 -10.305 -6.516 4.948 1.00 0.00 S ATOM 239 CE MET A 17 -10.450 -8.252 4.448 1.00 0.00 C ATOM 0 H MET A 17 -9.037 -3.587 0.364 1.00 0.00 H new ATOM 0 HA MET A 17 -10.910 -5.823 0.451 1.00 0.00 H new ATOM 0 HB2 MET A 17 -9.410 -6.585 2.143 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.028 -4.959 2.673 1.00 0.00 H new ATOM 0 HG2 MET A 17 -11.244 -4.714 3.679 1.00 0.00 H new ATOM 0 HG3 MET A 17 -11.741 -6.271 3.046 1.00 0.00 H new ATOM 0 HE1 MET A 17 -10.130 -8.895 5.268 1.00 0.00 H new ATOM 0 HE2 MET A 17 -11.487 -8.473 4.197 1.00 0.00 H new ATOM 0 HE3 MET A 17 -9.819 -8.434 3.578 1.00 0.00 H new ATOM 249 N ILE A 18 -11.063 -2.724 1.340 1.00 0.00 N ATOM 250 CA ILE A 18 -11.902 -1.669 1.886 1.00 0.00 C ATOM 251 C ILE A 18 -12.550 -0.925 0.728 1.00 0.00 C ATOM 252 O ILE A 18 -13.685 -1.240 0.368 1.00 0.00 O ATOM 253 CB ILE A 18 -11.101 -0.766 2.853 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.481 -1.588 4.008 1.00 0.00 C ATOM 255 CG2 ILE A 18 -12.012 0.345 3.417 1.00 0.00 C ATOM 256 CD1 ILE A 18 -9.300 -0.875 4.663 1.00 0.00 C ATOM 0 H ILE A 18 -10.131 -2.408 1.072 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.702 -2.085 2.498 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.285 -0.310 2.292 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.245 -1.786 4.760 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.152 -2.554 3.626 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.439 0.975 4.097 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.397 0.951 2.597 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.845 -0.106 3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.902 -1.494 5.467 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.522 -0.701 3.919 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.632 0.080 5.071 1.00 0.00 H new ATOM 268 N ASP A 19 -11.854 0.065 0.159 1.00 0.00 N ATOM 269 CA ASP A 19 -12.461 0.879 -0.881 1.00 0.00 C ATOM 270 C ASP A 19 -12.487 0.066 -2.170 1.00 0.00 C ATOM 271 O ASP A 19 -11.625 -0.782 -2.408 1.00 0.00 O ATOM 272 CB ASP A 19 -11.778 2.242 -1.042 1.00 0.00 C ATOM 273 CG ASP A 19 -12.742 3.295 -1.610 1.00 0.00 C ATOM 274 OD1 ASP A 19 -13.765 2.899 -2.218 1.00 0.00 O ATOM 275 OD2 ASP A 19 -12.472 4.491 -1.369 1.00 0.00 O ATOM 0 H ASP A 19 -10.894 0.313 0.398 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.484 1.126 -0.597 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.401 2.577 -0.076 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.917 2.142 -1.703 1.00 0.00 H new ATOM 280 N GLY A 20 -13.551 0.263 -2.943 1.00 0.00 N ATOM 281 CA GLY A 20 -13.940 -0.608 -4.045 1.00 0.00 C ATOM 282 C GLY A 20 -14.292 -2.044 -3.618 1.00 0.00 C ATOM 283 O GLY A 20 -14.588 -2.857 -4.492 1.00 0.00 O ATOM 0 H GLY A 20 -14.182 1.054 -2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.799 -0.171 -4.553 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.126 -0.645 -4.769 1.00 0.00 H new TER 287 GLY A 20