USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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+ -127:sc= 0.125 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.16 K(o=1.2,f=-0.058) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.690 -6.588 -0.352 1.00 1.00 N ATOM 2 CA GLY A 1 -12.098 -7.115 0.890 1.00 1.00 C ATOM 3 C GLY A 1 -10.745 -6.471 1.144 1.00 1.00 C ATOM 4 O GLY A 1 -10.458 -5.423 0.570 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.650 -6.238 -0.158 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.104 -5.808 -0.713 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.735 -7.345 -1.064 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.765 -6.920 1.730 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -11.986 -8.197 0.817 1.00 1.00 H new ATOM 8 N LEU A 2 -9.911 -7.119 1.967 1.00 1.00 N ATOM 9 CA LEU A 2 -8.599 -6.647 2.419 1.00 1.00 C ATOM 10 C LEU A 2 -7.736 -6.098 1.304 1.00 1.00 C ATOM 11 O LEU A 2 -7.102 -5.068 1.477 1.00 1.00 O ATOM 12 CB LEU A 2 -7.858 -7.802 3.096 1.00 1.00 C ATOM 13 CG LEU A 2 -6.665 -7.336 3.955 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.077 -6.458 5.148 1.00 1.00 C ATOM 15 CD2 LEU A 2 -5.944 -8.573 4.483 1.00 1.00 C ATOM 0 H LEU A 2 -10.146 -8.033 2.354 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.782 -5.826 3.112 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.556 -8.355 3.724 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.500 -8.493 2.333 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.024 -6.726 3.319 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.189 -6.166 5.709 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.586 -5.566 4.784 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.748 -7.019 5.798 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.095 -8.266 5.094 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.632 -9.165 5.087 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.589 -9.173 3.645 1.00 1.00 H new ATOM 26 N PHE A 3 -7.713 -6.793 0.172 1.00 1.00 N ATOM 27 CA PHE A 3 -6.946 -6.391 -1.008 1.00 1.00 C ATOM 28 C PHE A 3 -7.215 -4.940 -1.427 1.00 1.00 C ATOM 29 O PHE A 3 -6.315 -4.215 -1.844 1.00 1.00 O ATOM 30 CB PHE A 3 -7.266 -7.350 -2.156 1.00 1.00 C ATOM 31 CG PHE A 3 -6.168 -7.421 -3.198 1.00 1.00 C ATOM 32 CD1 PHE A 3 -5.104 -8.330 -3.035 1.00 1.00 C ATOM 33 CD2 PHE A 3 -6.184 -6.557 -4.309 1.00 1.00 C ATOM 34 CE1 PHE A 3 -4.068 -8.380 -3.984 1.00 1.00 C ATOM 35 CE2 PHE A 3 -5.146 -6.607 -5.256 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.089 -7.519 -5.095 1.00 1.00 C ATOM 0 H PHE A 3 -8.232 -7.662 0.044 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.887 -6.443 -0.755 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.438 -8.347 -1.751 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.193 -7.036 -2.635 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -5.084 -8.989 -2.180 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -6.995 -5.855 -4.434 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -3.255 -9.080 -3.859 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -5.161 -5.944 -6.108 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.293 -7.558 -5.824 1.00 1.00 H new ATOM 45 N GLY A 4 -8.461 -4.507 -1.254 1.00 1.00 N ATOM 46 CA GLY A 4 -8.881 -3.128 -1.461 1.00 1.00 C ATOM 47 C GLY A 4 -8.251 -2.185 -0.436 1.00 1.00 C ATOM 48 O GLY A 4 -7.871 -1.070 -0.787 1.00 1.00 O ATOM 0 H GLY A 4 -9.221 -5.120 -0.960 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.604 -2.810 -2.466 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.967 -3.065 -1.395 1.00 1.00 H new ATOM 52 N ALA A 5 -8.091 -2.620 0.818 1.00 1.00 N ATOM 53 CA ALA A 5 -7.393 -1.839 1.827 1.00 1.00 C ATOM 54 C ALA A 5 -5.889 -1.782 1.563 1.00 1.00 C ATOM 55 O ALA A 5 -5.291 -0.730 1.786 1.00 1.00 O ATOM 56 CB ALA A 5 -7.707 -2.379 3.230 1.00 1.00 C ATOM 0 H ALA A 5 -8.441 -3.517 1.154 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.755 -0.812 1.770 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.178 -1.785 3.975 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.780 -2.317 3.412 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.386 -3.418 3.300 1.00 1.00 H new ATOM 62 N ILE A 6 -5.277 -2.845 1.022 1.00 1.00 N ATOM 63 CA ILE A 6 -3.921 -2.770 0.502 1.00 1.00 C ATOM 64 C ILE A 6 -3.849 -1.713 -0.607 1.00 1.00 C ATOM 65 O ILE A 6 -2.914 -0.922 -0.599 1.00 1.00 O ATOM 66 CB ILE A 6 -3.425 -4.158 0.042 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.669 -5.185 1.168 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.937 -4.091 -0.359 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.096 -6.579 0.926 1.00 1.00 C ATOM 0 H ILE A 6 -5.708 -3.765 0.937 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.245 -2.457 1.297 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.982 -4.476 -0.839 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.244 -4.792 2.092 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.744 -5.276 1.325 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.602 -5.077 -0.681 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.812 -3.381 -1.176 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.344 -3.768 0.496 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.325 -7.219 1.778 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.538 -7.003 0.024 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.015 -6.512 0.803 1.00 1.00 H new ATOM 80 N ALA A 7 -4.834 -1.635 -1.513 1.00 1.00 N ATOM 81 CA ALA A 7 -4.832 -0.608 -2.561 1.00 1.00 C ATOM 82 C ALA A 7 -5.012 0.787 -1.947 1.00 1.00 C ATOM 83 O ALA A 7 -4.415 1.749 -2.423 1.00 1.00 O ATOM 84 CB ALA A 7 -5.917 -0.911 -3.599 1.00 1.00 C ATOM 0 H ALA A 7 -5.635 -2.266 -1.541 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.868 -0.621 -3.070 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.906 -0.142 -4.372 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.726 -1.884 -4.052 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.892 -0.923 -3.113 1.00 1.00 H new ATOM 90 N GLY A 8 -5.763 0.887 -0.844 1.00 1.00 N ATOM 91 CA GLY A 8 -5.766 2.050 0.029 1.00 1.00 C ATOM 92 C GLY A 8 -4.349 2.401 0.495 1.00 1.00 C ATOM 93 O GLY A 8 -3.915 3.533 0.294 1.00 1.00 O ATOM 0 H GLY A 8 -6.393 0.147 -0.535 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.199 2.901 -0.497 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.398 1.855 0.895 1.00 1.00 H new ATOM 97 N PHE A 9 -3.629 1.449 1.102 1.00 1.00 N ATOM 98 CA PHE A 9 -2.271 1.627 1.620 1.00 1.00 C ATOM 99 C PHE A 9 -1.271 2.015 0.523 1.00 1.00 C ATOM 100 O PHE A 9 -0.438 2.893 0.746 1.00 1.00 O ATOM 101 CB PHE A 9 -1.846 0.345 2.346 1.00 1.00 C ATOM 102 CG PHE A 9 -0.355 0.211 2.570 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.280 0.983 3.559 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.402 -0.665 1.768 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.660 0.841 3.782 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.783 -0.798 1.985 1.00 1.00 C ATOM 107 CZ PHE A 9 2.411 -0.050 2.999 1.00 1.00 C ATOM 0 H PHE A 9 -3.988 0.506 1.250 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.273 2.460 2.323 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.350 0.306 3.312 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.192 -0.514 1.771 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.293 1.685 4.147 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -0.079 -1.234 0.987 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.143 1.418 4.557 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.363 -1.474 1.374 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.471 -0.162 3.175 1.00 1.00 H new ATOM 116 N ILE A 10 -1.379 1.423 -0.670 1.00 1.00 N ATOM 117 CA ILE A 10 -0.669 1.816 -1.883 1.00 1.00 C ATOM 118 C ILE A 10 -0.795 3.326 -2.187 1.00 1.00 C ATOM 119 O ILE A 10 0.118 3.891 -2.787 1.00 1.00 O ATOM 120 CB ILE A 10 -1.102 0.856 -3.021 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.458 -0.530 -2.749 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.810 1.393 -4.424 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.213 -1.448 -3.954 1.00 1.00 C ATOM 0 H ILE A 10 -1.992 0.621 -0.819 1.00 1.00 H new ATOM 0 HA ILE A 10 0.408 1.703 -1.757 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.188 0.761 -3.012 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.498 -0.365 -2.253 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.095 -1.064 -2.044 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.140 0.667 -5.167 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.343 2.332 -4.572 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.261 1.562 -4.533 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.240 -2.380 -3.615 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.161 -1.664 -4.446 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.456 -0.954 -4.658 1.00 1.00 H new ATOM 134 N GLU A 11 -1.838 4.008 -1.700 1.00 1.00 N ATOM 135 CA GLU A 11 -2.002 5.459 -1.817 1.00 1.00 C ATOM 136 C GLU A 11 -1.824 6.182 -0.463 1.00 1.00 C ATOM 137 O GLU A 11 -1.962 7.401 -0.391 1.00 1.00 O ATOM 138 CB GLU A 11 -3.388 5.749 -2.415 1.00 1.00 C ATOM 139 CG GLU A 11 -3.603 5.169 -3.824 1.00 1.00 C ATOM 140 CD GLU A 11 -2.588 5.635 -4.878 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.104 6.783 -4.762 1.00 1.00 O ATOM 142 OE2 GLU A 11 -2.337 4.842 -5.813 1.00 1.00 O ATOM 0 H GLU A 11 -2.606 3.556 -1.204 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.222 5.845 -2.473 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.150 5.345 -1.748 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -3.536 6.828 -2.452 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.567 4.081 -3.762 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.604 5.436 -4.162 1.00 1.00 H new ATOM 147 N ASN A 12 -1.549 5.454 0.629 1.00 1.00 N ATOM 148 CA ASN A 12 -1.629 5.926 2.013 1.00 1.00 C ATOM 149 C ASN A 12 -0.606 5.159 2.858 1.00 1.00 C ATOM 150 O ASN A 12 -0.964 4.320 3.687 1.00 1.00 O ATOM 151 CB ASN A 12 -3.048 5.754 2.597 1.00 1.00 C ATOM 152 CG ASN A 12 -4.105 6.622 1.927 1.00 1.00 C ATOM 153 OD1 ASN A 12 -4.362 7.741 2.352 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.759 6.106 0.896 1.00 1.00 N ATOM 0 H ASN A 12 -1.253 4.480 0.566 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.404 6.992 2.031 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.342 4.708 2.508 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -3.022 5.988 3.661 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.495 6.644 0.438 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -4.526 5.171 0.560 1.00 1.00 H new ATOM 160 N GLY A 13 0.679 5.450 2.643 1.00 1.00 N ATOM 161 CA GLY A 13 1.777 4.933 3.462 1.00 1.00 C ATOM 162 C GLY A 13 2.622 3.861 2.773 1.00 1.00 C ATOM 163 O GLY A 13 3.560 3.358 3.394 1.00 1.00 O ATOM 0 H GLY A 13 0.990 6.059 1.886 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.424 5.762 3.747 1.00 1.00 H new ATOM 0 HA3 GLY A 13 1.365 4.519 4.382 1.00 1.00 H new ATOM 167 N TRP A 14 2.321 3.552 1.501 1.00 1.00 N ATOM 168 CA TRP A 14 2.974 2.569 0.634 1.00 1.00 C ATOM 169 C TRP A 14 4.477 2.475 0.847 1.00 1.00 C ATOM 170 O TRP A 14 5.030 1.379 0.893 1.00 1.00 O ATOM 171 CB TRP A 14 2.722 2.978 -0.820 1.00 1.00 C ATOM 172 CG TRP A 14 3.231 2.087 -1.923 1.00 1.00 C ATOM 173 CD1 TRP A 14 3.718 0.827 -1.816 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.381 2.434 -3.330 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.096 0.360 -3.058 1.00 1.00 N ATOM 176 CE2 TRP A 14 3.922 1.319 -4.032 1.00 1.00 C ATOM 177 CE3 TRP A 14 3.170 3.615 -4.067 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.208 1.362 -5.406 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.433 3.669 -5.450 1.00 1.00 C ATOM 180 CH2 TRP A 14 3.947 2.545 -6.120 1.00 1.00 C ATOM 0 H TRP A 14 1.555 4.022 1.019 1.00 1.00 H new ATOM 0 HA TRP A 14 2.553 1.593 0.876 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.645 3.083 -0.951 1.00 1.00 H new ATOM 0 HB3 TRP A 14 3.159 3.966 -0.965 1.00 1.00 H new ATOM 0 HD1 TRP A 14 3.798 0.270 -0.894 1.00 1.00 H new ATOM 0 HE1 TRP A 14 4.459 -0.577 -3.233 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.800 4.496 -3.563 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 4.622 0.499 -5.907 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.239 4.579 -5.999 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.141 2.590 -7.181 1.00 1.00 H new ATOM 190 N GLU A 15 5.119 3.636 0.972 1.00 1.00 N ATOM 191 CA GLU A 15 6.561 3.796 1.061 1.00 1.00 C ATOM 192 C GLU A 15 7.185 2.862 2.115 1.00 1.00 C ATOM 193 O GLU A 15 8.267 2.325 1.886 1.00 1.00 O ATOM 194 CB GLU A 15 6.861 5.274 1.332 1.00 1.00 C ATOM 195 CG GLU A 15 8.361 5.597 1.306 1.00 1.00 C ATOM 196 CD GLU A 15 8.594 7.106 1.422 1.00 1.00 C ATOM 197 OE1 GLU A 15 8.542 7.608 2.567 1.00 1.00 O ATOM 198 OE2 GLU A 15 8.800 7.738 0.362 1.00 1.00 O ATOM 0 H GLU A 15 4.623 4.526 1.015 1.00 1.00 H new ATOM 0 HA GLU A 15 7.022 3.503 0.118 1.00 1.00 H new ATOM 0 HB2 GLU A 15 6.351 5.885 0.587 1.00 1.00 H new ATOM 0 HB3 GLU A 15 6.453 5.549 2.304 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.863 5.083 2.126 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.801 5.226 0.380 1.00 1.00 H new ATOM 203 N GLY A 16 6.477 2.575 3.218 1.00 1.00 N ATOM 204 CA GLY A 16 6.959 1.662 4.255 1.00 1.00 C ATOM 205 C GLY A 16 7.111 0.205 3.789 1.00 1.00 C ATOM 206 O GLY A 16 7.801 -0.566 4.450 1.00 1.00 O ATOM 0 H GLY A 16 5.557 2.970 3.412 1.00 1.00 H new ATOM 0 HA2 GLY A 16 7.923 2.018 4.618 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.270 1.692 5.099 1.00 1.00 H new ATOM 210 N MET A 17 6.475 -0.183 2.677 1.00 1.00 N ATOM 211 CA MET A 17 6.642 -1.458 1.988 1.00 1.00 C ATOM 212 C MET A 17 7.521 -1.325 0.731 1.00 1.00 C ATOM 213 O MET A 17 7.918 -2.336 0.153 1.00 1.00 O ATOM 214 CB MET A 17 5.236 -2.001 1.687 1.00 1.00 C ATOM 215 CG MET A 17 5.230 -3.364 1.002 1.00 1.00 C ATOM 216 SD MET A 17 3.587 -4.104 0.827 1.00 1.00 S ATOM 217 CE MET A 17 4.053 -5.585 -0.104 1.00 1.00 C ATOM 0 H MET A 17 5.795 0.420 2.213 1.00 1.00 H new ATOM 0 HA MET A 17 7.178 -2.167 2.619 1.00 1.00 H new ATOM 0 HB2 MET A 17 4.678 -2.073 2.621 1.00 1.00 H new ATOM 0 HB3 MET A 17 4.709 -1.286 1.055 1.00 1.00 H new ATOM 0 HG2 MET A 17 5.677 -3.262 0.013 1.00 1.00 H new ATOM 0 HG3 MET A 17 5.864 -4.045 1.570 1.00 1.00 H new ATOM 0 HE1 MET A 17 3.163 -6.180 -0.311 1.00 1.00 H new ATOM 0 HE2 MET A 17 4.520 -5.292 -1.044 1.00 1.00 H new ATOM 0 HE3 MET A 17 4.756 -6.177 0.482 1.00 1.00 H new ATOM 225 N ILE A 18 7.833 -0.099 0.296 1.00 1.00 N ATOM 226 CA ILE A 18 8.867 0.146 -0.703 1.00 1.00 C ATOM 227 C ILE A 18 10.230 -0.026 -0.013 1.00 1.00 C ATOM 228 O ILE A 18 11.138 -0.628 -0.588 1.00 1.00 O ATOM 229 CB ILE A 18 8.689 1.525 -1.359 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.279 1.604 -1.984 1.00 1.00 C ATOM 231 CG2 ILE A 18 9.759 1.716 -2.440 1.00 1.00 C ATOM 232 CD1 ILE A 18 7.061 2.868 -2.805 1.00 1.00 C ATOM 0 H ILE A 18 7.373 0.748 0.630 1.00 1.00 H new ATOM 0 HA ILE A 18 8.795 -0.569 -1.522 1.00 1.00 H new ATOM 0 HB ILE A 18 8.797 2.312 -0.613 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.120 0.733 -2.620 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.533 1.560 -1.190 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.635 2.693 -2.906 1.00 1.00 H new ATOM 0 HG22 ILE A 18 10.749 1.653 -1.987 1.00 1.00 H new ATOM 0 HG23 ILE A 18 9.656 0.937 -3.196 1.00 1.00 H new ATOM 0 HD11 ILE A 18 6.052 2.864 -3.217 1.00 1.00 H new ATOM 0 HD12 ILE A 18 7.189 3.743 -2.167 1.00 1.00 H new ATOM 0 HD13 ILE A 18 7.785 2.903 -3.619 1.00 1.00 H new ATOM 243 N ASP A 19 10.357 0.469 1.229 1.00 1.00 N ATOM 244 CA ASP A 19 11.479 0.166 2.113 1.00 1.00 C ATOM 245 C ASP A 19 11.582 -1.348 2.366 1.00 1.00 C ATOM 246 O ASP A 19 10.646 -2.110 2.111 1.00 1.00 O ATOM 247 CB ASP A 19 11.344 0.964 3.421 1.00 1.00 C ATOM 248 CG ASP A 19 12.572 0.826 4.332 1.00 1.00 C ATOM 249 OD1 ASP A 19 13.672 0.556 3.794 1.00 1.00 O ATOM 250 OD2 ASP A 19 12.396 0.973 5.560 1.00 1.00 O ATOM 0 H ASP A 19 9.671 1.098 1.646 1.00 1.00 H new ATOM 0 HA ASP A 19 12.408 0.470 1.631 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.189 2.017 3.185 1.00 1.00 H new ATOM 0 HB3 ASP A 19 10.459 0.625 3.959 1.00 1.00 H new