USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 116 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+ -134:sc= 0.134 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0354 K(o=-0.035,f=-1.1) USER MOD Single : A 17 MET CE :methyl 169:sc= 0 (180deg=-0.083) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.635 -6.759 -0.416 1.00 1.00 N ATOM 2 CA GLY A 1 -12.033 -7.272 0.827 1.00 1.00 C ATOM 3 C GLY A 1 -10.709 -6.570 1.095 1.00 1.00 C ATOM 4 O GLY A 1 -10.456 -5.519 0.510 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.644 -6.562 -0.258 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.152 -5.883 -0.700 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.535 -7.469 -1.169 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.714 -7.112 1.663 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -11.874 -8.347 0.746 1.00 1.00 H new ATOM 8 N LEU A 2 -9.862 -7.173 1.940 1.00 1.00 N ATOM 9 CA LEU A 2 -8.571 -6.648 2.397 1.00 1.00 C ATOM 10 C LEU A 2 -7.726 -6.064 1.286 1.00 1.00 C ATOM 11 O LEU A 2 -7.135 -5.010 1.466 1.00 1.00 O ATOM 12 CB LEU A 2 -7.787 -7.769 3.078 1.00 1.00 C ATOM 13 CG LEU A 2 -6.618 -7.254 3.944 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.076 -6.402 5.139 1.00 1.00 C ATOM 15 CD2 LEU A 2 -5.840 -8.458 4.469 1.00 1.00 C ATOM 0 H LEU A 2 -10.071 -8.087 2.343 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.791 -5.835 3.089 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.465 -8.350 3.703 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.397 -8.445 2.317 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.003 -6.613 3.312 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.205 -6.072 5.706 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.624 -5.532 4.777 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.724 -6.997 5.783 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.009 -8.114 5.084 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.500 -9.084 5.069 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.455 -9.037 3.629 1.00 1.00 H new ATOM 26 N PHE A 3 -7.666 -6.755 0.154 1.00 1.00 N ATOM 27 CA PHE A 3 -6.906 -6.333 -1.022 1.00 1.00 C ATOM 28 C PHE A 3 -7.210 -4.889 -1.447 1.00 1.00 C ATOM 29 O PHE A 3 -6.330 -4.148 -1.877 1.00 1.00 O ATOM 30 CB PHE A 3 -7.195 -7.306 -2.165 1.00 1.00 C ATOM 31 CG PHE A 3 -6.093 -7.367 -3.204 1.00 1.00 C ATOM 32 CD1 PHE A 3 -5.026 -8.274 -3.043 1.00 1.00 C ATOM 33 CD2 PHE A 3 -6.112 -6.504 -4.317 1.00 1.00 C ATOM 34 CE1 PHE A 3 -3.987 -8.320 -3.989 1.00 1.00 C ATOM 35 CE2 PHE A 3 -5.072 -6.551 -5.263 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.009 -7.457 -5.099 1.00 1.00 C ATOM 0 H PHE A 3 -8.153 -7.642 0.023 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.847 -6.351 -0.765 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.349 -8.303 -1.752 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.126 -7.015 -2.652 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -5.007 -8.936 -2.190 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -6.926 -5.806 -4.444 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -3.172 -9.018 -3.863 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -5.090 -5.890 -6.117 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.210 -7.490 -5.825 1.00 1.00 H new ATOM 45 N GLY A 4 -8.461 -4.477 -1.261 1.00 1.00 N ATOM 46 CA GLY A 4 -8.905 -3.103 -1.463 1.00 1.00 C ATOM 47 C GLY A 4 -8.308 -2.144 -0.427 1.00 1.00 C ATOM 48 O GLY A 4 -7.951 -1.018 -0.769 1.00 1.00 O ATOM 0 H GLY A 4 -9.209 -5.102 -0.960 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.623 -2.775 -2.464 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.993 -3.063 -1.409 1.00 1.00 H new ATOM 52 N ALA A 5 -8.148 -2.583 0.825 1.00 1.00 N ATOM 53 CA ALA A 5 -7.456 -1.801 1.839 1.00 1.00 C ATOM 54 C ALA A 5 -5.953 -1.731 1.567 1.00 1.00 C ATOM 55 O ALA A 5 -5.364 -0.668 1.761 1.00 1.00 O ATOM 56 CB ALA A 5 -7.762 -2.362 3.233 1.00 1.00 C ATOM 0 H ALA A 5 -8.493 -3.484 1.157 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.824 -0.776 1.798 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.240 -1.771 3.986 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.836 -2.316 3.416 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.428 -3.398 3.290 1.00 1.00 H new ATOM 62 N ILE A 6 -5.333 -2.803 1.050 1.00 1.00 N ATOM 63 CA ILE A 6 -3.978 -2.738 0.529 1.00 1.00 C ATOM 64 C ILE A 6 -3.894 -1.694 -0.587 1.00 1.00 C ATOM 65 O ILE A 6 -2.928 -0.943 -0.600 1.00 1.00 O ATOM 66 CB ILE A 6 -3.489 -4.131 0.076 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.725 -5.149 1.212 1.00 1.00 C ATOM 68 CG2 ILE A 6 -2.005 -4.077 -0.337 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.155 -6.545 0.977 1.00 1.00 C ATOM 0 H ILE A 6 -5.761 -3.727 0.986 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.305 -2.421 1.326 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.056 -4.450 -0.799 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.292 -4.749 2.129 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.799 -5.238 1.378 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.679 -5.068 -0.653 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.882 -3.375 -1.161 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.403 -3.750 0.511 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.378 -7.178 1.836 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.605 -6.976 0.082 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.075 -6.480 0.845 1.00 1.00 H new ATOM 80 N ALA A 7 -4.893 -1.576 -1.473 1.00 1.00 N ATOM 81 CA ALA A 7 -4.879 -0.540 -2.509 1.00 1.00 C ATOM 82 C ALA A 7 -4.963 0.854 -1.869 1.00 1.00 C ATOM 83 O ALA A 7 -4.250 1.765 -2.285 1.00 1.00 O ATOM 84 CB ALA A 7 -6.005 -0.769 -3.523 1.00 1.00 C ATOM 0 H ALA A 7 -5.714 -2.181 -1.492 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.937 -0.600 -3.054 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.975 0.012 -4.283 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.875 -1.742 -3.997 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.967 -0.741 -3.011 1.00 1.00 H new ATOM 90 N GLY A 8 -5.764 1.004 -0.808 1.00 1.00 N ATOM 91 CA GLY A 8 -5.739 2.189 0.043 1.00 1.00 C ATOM 92 C GLY A 8 -4.326 2.489 0.555 1.00 1.00 C ATOM 93 O GLY A 8 -3.870 3.622 0.447 1.00 1.00 O ATOM 0 H GLY A 8 -6.447 0.304 -0.519 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.113 3.047 -0.516 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.410 2.043 0.890 1.00 1.00 H new ATOM 97 N PHE A 9 -3.621 1.487 1.091 1.00 1.00 N ATOM 98 CA PHE A 9 -2.252 1.629 1.581 1.00 1.00 C ATOM 99 C PHE A 9 -1.275 1.999 0.464 1.00 1.00 C ATOM 100 O PHE A 9 -0.506 2.942 0.645 1.00 1.00 O ATOM 101 CB PHE A 9 -1.849 0.348 2.321 1.00 1.00 C ATOM 102 CG PHE A 9 -0.362 0.162 2.538 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.321 0.960 3.473 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.337 -0.817 1.805 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.690 0.746 3.715 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.703 -1.036 2.054 1.00 1.00 C ATOM 107 CZ PHE A 9 2.374 -0.265 3.019 1.00 1.00 C ATOM 0 H PHE A 9 -3.993 0.543 1.197 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.209 2.461 2.284 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.344 0.339 3.292 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.227 -0.508 1.762 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.206 1.738 4.006 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -0.176 -1.398 1.053 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.214 1.358 4.434 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.237 -1.797 1.504 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.418 -0.450 3.226 1.00 1.00 H new ATOM 116 N ILE A 10 -1.328 1.318 -0.685 1.00 1.00 N ATOM 117 CA ILE A 10 -0.616 1.670 -1.905 1.00 1.00 C ATOM 118 C ILE A 10 -0.737 3.174 -2.199 1.00 1.00 C ATOM 119 O ILE A 10 0.275 3.824 -2.467 1.00 1.00 O ATOM 120 CB ILE A 10 -1.089 0.728 -3.041 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.480 -0.675 -2.791 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.824 1.284 -4.446 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.301 -1.589 -4.007 1.00 1.00 C ATOM 0 H ILE A 10 -1.892 0.474 -0.789 1.00 1.00 H new ATOM 0 HA ILE A 10 0.457 1.512 -1.799 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.176 0.647 -3.014 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.495 -0.541 -2.323 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.111 -1.193 -2.069 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.180 0.573 -5.192 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.349 2.231 -4.568 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.246 1.443 -4.578 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.134 -2.537 -3.689 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.270 -1.772 -4.470 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.361 -1.110 -4.728 1.00 1.00 H new ATOM 134 N GLU A 11 -1.941 3.742 -2.080 1.00 1.00 N ATOM 135 CA GLU A 11 -2.185 5.154 -2.346 1.00 1.00 C ATOM 136 C GLU A 11 -1.772 6.062 -1.173 1.00 1.00 C ATOM 137 O GLU A 11 -1.732 7.280 -1.345 1.00 1.00 O ATOM 138 CB GLU A 11 -3.667 5.365 -2.703 1.00 1.00 C ATOM 139 CG GLU A 11 -4.069 4.726 -4.043 1.00 1.00 C ATOM 140 CD GLU A 11 -3.391 5.390 -5.243 1.00 1.00 C ATOM 141 OE1 GLU A 11 -3.983 6.353 -5.780 1.00 1.00 O ATOM 142 OE2 GLU A 11 -2.290 4.923 -5.612 1.00 1.00 O ATOM 0 H GLU A 11 -2.775 3.228 -1.795 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.559 5.441 -3.191 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.287 4.948 -1.909 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -3.875 6.434 -2.742 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.813 3.667 -4.027 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -5.151 4.790 -4.161 1.00 1.00 H new ATOM 147 N ASN A 12 -1.401 5.528 0.002 1.00 1.00 N ATOM 148 CA ASN A 12 -1.114 6.337 1.195 1.00 1.00 C ATOM 149 C ASN A 12 0.369 6.720 1.220 1.00 1.00 C ATOM 150 O ASN A 12 0.991 6.787 2.280 1.00 1.00 O ATOM 151 CB ASN A 12 -1.564 5.621 2.490 1.00 1.00 C ATOM 152 CG ASN A 12 -3.074 5.659 2.715 1.00 1.00 C ATOM 153 OD1 ASN A 12 -3.760 6.598 2.329 1.00 1.00 O ATOM 154 ND2 ASN A 12 -3.620 4.676 3.420 1.00 1.00 N ATOM 0 H ASN A 12 -1.292 4.525 0.150 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.695 7.258 1.144 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -1.236 4.582 2.454 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -1.066 6.083 3.343 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -4.615 4.700 3.643 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.045 3.897 3.739 1.00 1.00 H new ATOM 160 N GLY A 13 0.962 6.927 0.039 1.00 1.00 N ATOM 161 CA GLY A 13 2.388 7.171 -0.103 1.00 1.00 C ATOM 162 C GLY A 13 3.231 5.946 0.260 1.00 1.00 C ATOM 163 O GLY A 13 4.405 6.124 0.585 1.00 1.00 O ATOM 0 H GLY A 13 0.456 6.928 -0.847 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.603 7.464 -1.131 1.00 1.00 H new ATOM 0 HA3 GLY A 13 2.675 8.008 0.534 1.00 1.00 H new ATOM 167 N TRP A 14 2.657 4.727 0.197 1.00 1.00 N ATOM 168 CA TRP A 14 3.325 3.461 0.533 1.00 1.00 C ATOM 169 C TRP A 14 4.762 3.371 0.023 1.00 1.00 C ATOM 170 O TRP A 14 5.622 2.878 0.747 1.00 1.00 O ATOM 171 CB TRP A 14 2.495 2.297 -0.027 1.00 1.00 C ATOM 172 CG TRP A 14 3.214 1.100 -0.587 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.039 0.284 0.103 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.248 0.611 -1.963 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.477 -0.740 -0.709 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.017 -0.590 -1.999 1.00 1.00 C ATOM 177 CE3 TRP A 14 2.735 1.076 -3.194 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.219 -1.322 -3.180 1.00 1.00 C ATOM 179 CZ3 TRP A 14 2.943 0.360 -4.388 1.00 1.00 C ATOM 180 CH2 TRP A 14 3.671 -0.842 -4.381 1.00 1.00 C ATOM 0 H TRP A 14 1.689 4.597 -0.098 1.00 1.00 H new ATOM 0 HA TRP A 14 3.388 3.409 1.620 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.839 1.946 0.770 1.00 1.00 H new ATOM 0 HB3 TRP A 14 1.855 2.696 -0.814 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.315 0.414 1.139 1.00 1.00 H new ATOM 0 HE1 TRP A 14 5.067 -1.511 -0.395 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.173 1.998 -3.220 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 4.787 -2.240 -3.165 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.540 0.737 -5.316 1.00 1.00 H new ATOM 0 HH2 TRP A 14 3.809 -1.396 -5.298 1.00 1.00 H new ATOM 190 N GLU A 15 5.033 3.849 -1.193 1.00 1.00 N ATOM 191 CA GLU A 15 6.357 3.792 -1.802 1.00 1.00 C ATOM 192 C GLU A 15 7.446 4.355 -0.869 1.00 1.00 C ATOM 193 O GLU A 15 8.525 3.770 -0.760 1.00 1.00 O ATOM 194 CB GLU A 15 6.298 4.519 -3.150 1.00 1.00 C ATOM 195 CG GLU A 15 7.610 4.401 -3.938 1.00 1.00 C ATOM 196 CD GLU A 15 7.478 5.031 -5.327 1.00 1.00 C ATOM 197 OE1 GLU A 15 7.603 6.273 -5.407 1.00 1.00 O ATOM 198 OE2 GLU A 15 7.251 4.263 -6.288 1.00 1.00 O ATOM 0 H GLU A 15 4.330 4.290 -1.786 1.00 1.00 H new ATOM 0 HA GLU A 15 6.640 2.753 -1.972 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.482 4.109 -3.745 1.00 1.00 H new ATOM 0 HB3 GLU A 15 6.072 5.572 -2.982 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.413 4.891 -3.388 1.00 1.00 H new ATOM 0 HG3 GLU A 15 7.885 3.351 -4.036 1.00 1.00 H new ATOM 203 N GLY A 16 7.142 5.419 -0.113 1.00 1.00 N ATOM 204 CA GLY A 16 8.083 6.035 0.814 1.00 1.00 C ATOM 205 C GLY A 16 8.344 5.205 2.073 1.00 1.00 C ATOM 206 O GLY A 16 9.259 5.539 2.822 1.00 1.00 O ATOM 0 H GLY A 16 6.229 5.874 -0.132 1.00 1.00 H new ATOM 0 HA2 GLY A 16 9.029 6.203 0.299 1.00 1.00 H new ATOM 0 HA3 GLY A 16 7.702 7.013 1.108 1.00 1.00 H new ATOM 210 N MET A 17 7.576 4.133 2.309 1.00 1.00 N ATOM 211 CA MET A 17 7.796 3.193 3.404 1.00 1.00 C ATOM 212 C MET A 17 8.535 1.933 2.930 1.00 1.00 C ATOM 213 O MET A 17 8.939 1.132 3.769 1.00 1.00 O ATOM 214 CB MET A 17 6.466 2.911 4.141 1.00 1.00 C ATOM 215 CG MET A 17 5.648 1.696 3.666 1.00 1.00 C ATOM 216 SD MET A 17 5.877 0.150 4.592 1.00 1.00 S ATOM 217 CE MET A 17 5.092 0.568 6.172 1.00 1.00 C ATOM 0 H MET A 17 6.770 3.895 1.730 1.00 1.00 H new ATOM 0 HA MET A 17 8.463 3.645 4.138 1.00 1.00 H new ATOM 0 HB2 MET A 17 6.687 2.778 5.200 1.00 1.00 H new ATOM 0 HB3 MET A 17 5.837 3.797 4.056 1.00 1.00 H new ATOM 0 HG2 MET A 17 4.591 1.961 3.702 1.00 1.00 H new ATOM 0 HG3 MET A 17 5.894 1.507 2.621 1.00 1.00 H new ATOM 0 HE1 MET A 17 4.978 -0.335 6.772 1.00 1.00 H new ATOM 0 HE2 MET A 17 5.714 1.285 6.709 1.00 1.00 H new ATOM 0 HE3 MET A 17 4.111 1.006 5.986 1.00 1.00 H new ATOM 225 N ILE A 18 8.733 1.755 1.612 1.00 1.00 N ATOM 226 CA ILE A 18 9.486 0.627 1.066 1.00 1.00 C ATOM 227 C ILE A 18 10.954 0.758 1.491 1.00 1.00 C ATOM 228 O ILE A 18 11.532 -0.205 1.990 1.00 1.00 O ATOM 229 CB ILE A 18 9.322 0.532 -0.460 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.826 0.337 -0.784 1.00 1.00 C ATOM 231 CG2 ILE A 18 10.142 -0.651 -1.006 1.00 1.00 C ATOM 232 CD1 ILE A 18 7.571 0.188 -2.277 1.00 1.00 C ATOM 0 H ILE A 18 8.373 2.392 0.901 1.00 1.00 H new ATOM 0 HA ILE A 18 9.092 -0.307 1.467 1.00 1.00 H new ATOM 0 HB ILE A 18 9.684 1.446 -0.930 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.457 -0.548 -0.265 1.00 1.00 H new ATOM 0 HG13 ILE A 18 7.261 1.188 -0.405 1.00 1.00 H new ATOM 0 HG21 ILE A 18 10.020 -0.710 -2.087 1.00 1.00 H new ATOM 0 HG22 ILE A 18 11.195 -0.504 -0.768 1.00 1.00 H new ATOM 0 HG23 ILE A 18 9.792 -1.577 -0.550 1.00 1.00 H new ATOM 0 HD11 ILE A 18 6.504 0.053 -2.452 1.00 1.00 H new ATOM 0 HD12 ILE A 18 7.914 1.083 -2.796 1.00 1.00 H new ATOM 0 HD13 ILE A 18 8.113 -0.680 -2.654 1.00 1.00 H new ATOM 243 N ASP A 19 11.526 1.952 1.267 1.00 1.00 N ATOM 244 CA ASP A 19 12.881 2.395 1.613 1.00 1.00 C ATOM 245 C ASP A 19 13.945 1.287 1.503 1.00 1.00 C ATOM 246 O ASP A 19 14.675 0.979 2.444 1.00 1.00 O ATOM 247 CB ASP A 19 12.855 3.113 2.973 1.00 1.00 C ATOM 248 CG ASP A 19 14.177 3.828 3.285 1.00 1.00 C ATOM 249 OD1 ASP A 19 14.796 4.344 2.324 1.00 1.00 O ATOM 250 OD2 ASP A 19 14.521 3.908 4.486 1.00 1.00 O ATOM 0 H ASP A 19 11.005 2.694 0.799 1.00 1.00 H new ATOM 0 HA ASP A 19 13.206 3.116 0.863 1.00 1.00 H new ATOM 0 HB2 ASP A 19 12.042 3.839 2.982 1.00 1.00 H new ATOM 0 HB3 ASP A 19 12.643 2.388 3.759 1.00 1.00 H new ATOM 254 N GLY A 20 14.019 0.661 0.324 1.00 1.00 N ATOM 255 CA GLY A 20 14.899 -0.460 0.040 1.00 1.00 C ATOM 256 C GLY A 20 14.485 -1.122 -1.271 1.00 1.00 C ATOM 257 O GLY A 20 13.571 -0.650 -1.948 1.00 1.00 O ATOM 0 H GLY A 20 13.449 0.934 -0.477 1.00 1.00 H new ATOM 0 HA2 GLY A 20 15.931 -0.116 -0.025 1.00 1.00 H new ATOM 0 HA3 GLY A 20 14.855 -1.184 0.854 1.00 1.00 H new TER 261 GLY A 20