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= 0.128 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.296 X(o=0.3,f=-0.012) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.648 -6.661 -0.456 1.00 1.00 N ATOM 2 CA GLY A 1 -12.052 -7.218 0.772 1.00 1.00 C ATOM 3 C GLY A 1 -10.721 -6.542 1.063 1.00 1.00 C ATOM 4 O GLY A 1 -10.459 -5.471 0.521 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.620 -6.348 -0.259 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.082 -5.851 -0.780 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.663 -7.391 -1.197 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.732 -7.075 1.612 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -11.906 -8.292 0.659 1.00 1.00 H new ATOM 8 N LEU A 2 -9.877 -7.185 1.879 1.00 1.00 N ATOM 9 CA LEU A 2 -8.579 -6.691 2.349 1.00 1.00 C ATOM 10 C LEU A 2 -7.729 -6.089 1.250 1.00 1.00 C ATOM 11 O LEU A 2 -7.130 -5.045 1.453 1.00 1.00 O ATOM 12 CB LEU A 2 -7.812 -7.842 2.995 1.00 1.00 C ATOM 13 CG LEU A 2 -6.642 -7.369 3.883 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.100 -6.578 5.119 1.00 1.00 C ATOM 15 CD2 LEU A 2 -5.863 -8.597 4.344 1.00 1.00 C ATOM 0 H LEU A 2 -10.093 -8.111 2.248 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.784 -5.895 3.065 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.500 -8.436 3.597 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.425 -8.496 2.214 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.027 -6.696 3.285 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.229 -6.275 5.700 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.650 -5.692 4.801 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.746 -7.205 5.733 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.030 -8.284 4.974 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.522 -9.253 4.913 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.480 -9.132 3.475 1.00 1.00 H new ATOM 26 N PHE A 3 -7.679 -6.754 0.100 1.00 1.00 N ATOM 27 CA PHE A 3 -6.922 -6.297 -1.066 1.00 1.00 C ATOM 28 C PHE A 3 -7.224 -4.842 -1.441 1.00 1.00 C ATOM 29 O PHE A 3 -6.340 -4.092 -1.843 1.00 1.00 O ATOM 30 CB PHE A 3 -7.215 -7.222 -2.247 1.00 1.00 C ATOM 31 CG PHE A 3 -6.113 -7.228 -3.290 1.00 1.00 C ATOM 32 CD1 PHE A 3 -6.139 -6.303 -4.353 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.038 -8.131 -3.177 1.00 1.00 C ATOM 34 CE1 PHE A 3 -5.097 -6.286 -5.297 1.00 1.00 C ATOM 35 CE2 PHE A 3 -3.999 -8.113 -4.123 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.028 -7.191 -5.184 1.00 1.00 C ATOM 0 H PHE A 3 -8.168 -7.636 -0.053 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.864 -6.334 -0.808 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.362 -8.237 -1.877 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.149 -6.915 -2.717 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.960 -5.607 -4.443 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.012 -8.839 -2.362 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -5.118 -5.576 -6.111 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.177 -8.808 -4.035 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.230 -7.178 -5.911 1.00 1.00 H new ATOM 45 N GLY A 4 -8.476 -4.437 -1.251 1.00 1.00 N ATOM 46 CA GLY A 4 -8.923 -3.060 -1.423 1.00 1.00 C ATOM 47 C GLY A 4 -8.328 -2.125 -0.368 1.00 1.00 C ATOM 48 O GLY A 4 -7.984 -0.988 -0.685 1.00 1.00 O ATOM 0 H GLY A 4 -9.223 -5.071 -0.967 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.643 -2.710 -2.416 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -10.011 -3.023 -1.367 1.00 1.00 H new ATOM 52 N ALA A 5 -8.158 -2.591 0.874 1.00 1.00 N ATOM 53 CA ALA A 5 -7.481 -1.820 1.907 1.00 1.00 C ATOM 54 C ALA A 5 -5.981 -1.721 1.634 1.00 1.00 C ATOM 55 O ALA A 5 -5.415 -0.638 1.780 1.00 1.00 O ATOM 56 CB ALA A 5 -7.776 -2.419 3.290 1.00 1.00 C ATOM 0 H ALA A 5 -8.485 -3.506 1.184 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.868 -0.801 1.892 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.265 -1.835 4.056 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.850 -2.398 3.474 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.422 -3.449 3.323 1.00 1.00 H new ATOM 62 N ILE A 6 -5.346 -2.803 1.165 1.00 1.00 N ATOM 63 CA ILE A 6 -3.996 -2.737 0.631 1.00 1.00 C ATOM 64 C ILE A 6 -3.937 -1.721 -0.515 1.00 1.00 C ATOM 65 O ILE A 6 -2.990 -0.949 -0.555 1.00 1.00 O ATOM 66 CB ILE A 6 -3.500 -4.141 0.219 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.708 -5.119 1.397 1.00 1.00 C ATOM 68 CG2 ILE A 6 -2.021 -4.083 -0.212 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.124 -6.517 1.209 1.00 1.00 C ATOM 0 H ILE A 6 -5.756 -3.737 1.148 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.314 -2.388 1.406 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.074 -4.498 -0.636 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.268 -4.679 2.292 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.778 -5.214 1.581 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.686 -5.080 -0.499 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.915 -3.406 -1.060 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.414 -3.722 0.618 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.328 -7.119 2.095 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.580 -6.988 0.338 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.047 -6.444 1.060 1.00 1.00 H new ATOM 80 N ALA A 7 -4.939 -1.647 -1.400 1.00 1.00 N ATOM 81 CA ALA A 7 -4.926 -0.675 -2.499 1.00 1.00 C ATOM 82 C ALA A 7 -5.035 0.759 -1.960 1.00 1.00 C ATOM 83 O ALA A 7 -4.427 1.666 -2.521 1.00 1.00 O ATOM 84 CB ALA A 7 -6.043 -0.985 -3.501 1.00 1.00 C ATOM 0 H ALA A 7 -5.765 -2.245 -1.377 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.974 -0.756 -3.024 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -6.019 -0.255 -4.310 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.897 -1.985 -3.910 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -7.008 -0.937 -2.997 1.00 1.00 H new ATOM 90 N GLY A 8 -5.738 0.956 -0.838 1.00 1.00 N ATOM 91 CA GLY A 8 -5.656 2.176 -0.047 1.00 1.00 C ATOM 92 C GLY A 8 -4.215 2.445 0.395 1.00 1.00 C ATOM 93 O GLY A 8 -3.671 3.504 0.091 1.00 1.00 O ATOM 0 H GLY A 8 -6.383 0.264 -0.456 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.025 3.019 -0.632 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.299 2.090 0.829 1.00 1.00 H new ATOM 97 N PHE A 9 -3.573 1.482 1.070 1.00 1.00 N ATOM 98 CA PHE A 9 -2.193 1.610 1.540 1.00 1.00 C ATOM 99 C PHE A 9 -1.225 1.941 0.396 1.00 1.00 C ATOM 100 O PHE A 9 -0.375 2.820 0.547 1.00 1.00 O ATOM 101 CB PHE A 9 -1.768 0.331 2.270 1.00 1.00 C ATOM 102 CG PHE A 9 -0.287 0.277 2.572 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.222 0.974 3.681 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.589 -0.413 1.710 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.598 0.941 3.965 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.965 -0.436 1.992 1.00 1.00 C ATOM 107 CZ PHE A 9 2.469 0.231 3.123 1.00 1.00 C ATOM 0 H PHE A 9 -4.002 0.587 1.305 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.152 2.446 2.239 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.325 0.252 3.204 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.039 -0.533 1.663 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.446 1.536 4.317 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.205 -0.921 0.838 1.00 1.00 H new ATOM 0 HE1 PHE A 9 1.985 1.461 4.829 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.639 -0.968 1.337 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.526 0.197 3.344 1.00 1.00 H new ATOM 116 N ILE A 10 -1.374 1.282 -0.753 1.00 1.00 N ATOM 117 CA ILE A 10 -0.641 1.551 -1.981 1.00 1.00 C ATOM 118 C ILE A 10 -0.671 3.044 -2.374 1.00 1.00 C ATOM 119 O ILE A 10 0.293 3.527 -2.964 1.00 1.00 O ATOM 120 CB ILE A 10 -1.138 0.561 -3.064 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.579 -0.853 -2.745 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.821 1.020 -4.486 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.352 -1.815 -3.918 1.00 1.00 C ATOM 0 H ILE A 10 -2.038 0.514 -0.853 1.00 1.00 H new ATOM 0 HA ILE A 10 0.425 1.370 -1.842 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.227 0.525 -3.031 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.371 -0.728 -2.226 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.263 -1.333 -2.046 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.195 0.284 -5.198 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.299 1.981 -4.673 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.258 1.123 -4.603 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.040 -2.760 -3.543 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.297 -1.992 -4.432 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.363 -1.377 -4.615 1.00 1.00 H new ATOM 134 N GLU A 11 -1.698 3.801 -1.974 1.00 1.00 N ATOM 135 CA GLU A 11 -1.830 5.231 -2.247 1.00 1.00 C ATOM 136 C GLU A 11 -1.651 6.084 -0.977 1.00 1.00 C ATOM 137 O GLU A 11 -1.883 7.295 -1.013 1.00 1.00 O ATOM 138 CB GLU A 11 -3.206 5.481 -2.882 1.00 1.00 C ATOM 139 CG GLU A 11 -3.415 4.777 -4.235 1.00 1.00 C ATOM 140 CD GLU A 11 -2.364 5.116 -5.300 1.00 1.00 C ATOM 141 OE1 GLU A 11 -1.880 6.270 -5.305 1.00 1.00 O ATOM 142 OE2 GLU A 11 -2.074 4.215 -6.120 1.00 1.00 O ATOM 0 H GLU A 11 -2.479 3.424 -1.438 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.038 5.531 -2.933 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -3.979 5.149 -2.189 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -3.341 6.554 -3.019 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.414 3.699 -4.073 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.400 5.041 -4.619 1.00 1.00 H new ATOM 147 N ASN A 12 -1.299 5.489 0.174 1.00 1.00 N ATOM 148 CA ASN A 12 -1.331 6.191 1.472 1.00 1.00 C ATOM 149 C ASN A 12 -0.129 5.910 2.376 1.00 1.00 C ATOM 150 O ASN A 12 0.100 6.643 3.335 1.00 1.00 O ATOM 151 CB ASN A 12 -2.618 5.888 2.273 1.00 1.00 C ATOM 152 CG ASN A 12 -3.970 6.209 1.631 1.00 1.00 C ATOM 153 OD1 ASN A 12 -4.978 5.618 2.003 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.056 7.134 0.684 1.00 1.00 N ATOM 0 H ASN A 12 -0.987 4.520 0.234 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.300 7.243 1.190 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -2.612 4.827 2.521 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -2.559 6.435 3.214 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -4.960 7.353 0.266 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.218 7.626 0.374 1.00 1.00 H new ATOM 160 N GLY A 13 0.630 4.863 2.077 1.00 1.00 N ATOM 161 CA GLY A 13 1.735 4.372 2.885 1.00 1.00 C ATOM 162 C GLY A 13 2.744 3.528 2.105 1.00 1.00 C ATOM 163 O GLY A 13 3.732 3.104 2.703 1.00 1.00 O ATOM 0 H GLY A 13 0.485 4.312 1.231 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.253 5.222 3.330 1.00 1.00 H new ATOM 0 HA3 GLY A 13 1.336 3.777 3.706 1.00 1.00 H new ATOM 167 N TRP A 14 2.544 3.321 0.791 1.00 1.00 N ATOM 168 CA TRP A 14 3.469 2.595 -0.093 1.00 1.00 C ATOM 169 C TRP A 14 4.927 2.992 0.112 1.00 1.00 C ATOM 170 O TRP A 14 5.788 2.118 0.099 1.00 1.00 O ATOM 171 CB TRP A 14 3.064 2.853 -1.554 1.00 1.00 C ATOM 172 CG TRP A 14 4.019 2.514 -2.669 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.896 1.488 -2.704 1.00 1.00 C ATOM 174 CD2 TRP A 14 4.213 3.221 -3.931 1.00 1.00 C ATOM 175 NE1 TRP A 14 5.592 1.487 -3.893 1.00 1.00 N ATOM 176 CE2 TRP A 14 5.216 2.545 -4.689 1.00 1.00 C ATOM 177 CE3 TRP A 14 3.659 4.386 -4.498 1.00 1.00 C ATOM 178 CZ2 TRP A 14 5.651 3.003 -5.943 1.00 1.00 C ATOM 179 CZ3 TRP A 14 4.075 4.850 -5.761 1.00 1.00 C ATOM 180 CH2 TRP A 14 5.069 4.163 -6.482 1.00 1.00 C ATOM 0 H TRP A 14 1.715 3.662 0.305 1.00 1.00 H new ATOM 0 HA TRP A 14 3.395 1.536 0.154 1.00 1.00 H new ATOM 0 HB2 TRP A 14 2.142 2.302 -1.737 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.825 3.913 -1.642 1.00 1.00 H new ATOM 0 HD1 TRP A 14 5.033 0.768 -1.910 1.00 1.00 H new ATOM 0 HE1 TRP A 14 6.294 0.793 -4.150 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.902 4.933 -3.955 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 6.420 2.472 -6.484 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.628 5.740 -6.179 1.00 1.00 H new ATOM 0 HH2 TRP A 14 5.384 4.527 -7.449 1.00 1.00 H new ATOM 190 N GLU A 15 5.222 4.271 0.343 1.00 1.00 N ATOM 191 CA GLU A 15 6.591 4.730 0.552 1.00 1.00 C ATOM 192 C GLU A 15 7.276 4.000 1.724 1.00 1.00 C ATOM 193 O GLU A 15 8.472 3.711 1.659 1.00 1.00 O ATOM 194 CB GLU A 15 6.564 6.252 0.725 1.00 1.00 C ATOM 195 CG GLU A 15 7.966 6.868 0.777 1.00 1.00 C ATOM 196 CD GLU A 15 7.894 8.395 0.720 1.00 1.00 C ATOM 197 OE1 GLU A 15 7.597 8.996 1.776 1.00 1.00 O ATOM 198 OE2 GLU A 15 8.118 8.938 -0.384 1.00 1.00 O ATOM 0 H GLU A 15 4.523 5.012 0.390 1.00 1.00 H new ATOM 0 HA GLU A 15 7.201 4.485 -0.318 1.00 1.00 H new ATOM 0 HB2 GLU A 15 6.007 6.697 -0.099 1.00 1.00 H new ATOM 0 HB3 GLU A 15 6.029 6.500 1.642 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.470 6.558 1.692 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.562 6.497 -0.057 1.00 1.00 H new ATOM 203 N GLY A 16 6.515 3.587 2.745 1.00 1.00 N ATOM 204 CA GLY A 16 7.026 2.771 3.839 1.00 1.00 C ATOM 205 C GLY A 16 7.358 1.341 3.406 1.00 1.00 C ATOM 206 O GLY A 16 8.193 0.700 4.039 1.00 1.00 O ATOM 0 H GLY A 16 5.524 3.814 2.830 1.00 1.00 H new ATOM 0 HA2 GLY A 16 7.921 3.239 4.248 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.287 2.741 4.640 1.00 1.00 H new ATOM 210 N MET A 17 6.755 0.835 2.320 1.00 1.00 N ATOM 211 CA MET A 17 7.096 -0.464 1.746 1.00 1.00 C ATOM 212 C MET A 17 8.156 -0.358 0.642 1.00 1.00 C ATOM 213 O MET A 17 8.797 -1.364 0.342 1.00 1.00 O ATOM 214 CB MET A 17 5.833 -1.261 1.353 1.00 1.00 C ATOM 215 CG MET A 17 5.272 -1.047 -0.054 1.00 1.00 C ATOM 216 SD MET A 17 4.108 -2.333 -0.582 1.00 1.00 S ATOM 217 CE MET A 17 3.540 -1.648 -2.161 1.00 1.00 C ATOM 0 H MET A 17 6.014 1.322 1.817 1.00 1.00 H new ATOM 0 HA MET A 17 7.578 -1.056 2.524 1.00 1.00 H new ATOM 0 HB2 MET A 17 6.055 -2.322 1.469 1.00 1.00 H new ATOM 0 HB3 MET A 17 5.047 -1.020 2.069 1.00 1.00 H new ATOM 0 HG2 MET A 17 4.772 -0.079 -0.092 1.00 1.00 H new ATOM 0 HG3 MET A 17 6.099 -1.006 -0.762 1.00 1.00 H new ATOM 0 HE1 MET A 17 2.816 -2.326 -2.612 1.00 1.00 H new ATOM 0 HE2 MET A 17 3.072 -0.679 -1.990 1.00 1.00 H new ATOM 0 HE3 MET A 17 4.390 -1.527 -2.832 1.00 1.00 H new ATOM 225 N ILE A 18 8.397 0.843 0.099 1.00 1.00 N ATOM 226 CA ILE A 18 9.611 1.172 -0.643 1.00 1.00 C ATOM 227 C ILE A 18 10.772 1.068 0.351 1.00 1.00 C ATOM 228 O ILE A 18 11.690 0.280 0.139 1.00 1.00 O ATOM 229 CB ILE A 18 9.529 2.553 -1.316 1.00 1.00 C ATOM 230 CG1 ILE A 18 8.355 2.555 -2.312 1.00 1.00 C ATOM 231 CG2 ILE A 18 10.848 2.859 -2.042 1.00 1.00 C ATOM 232 CD1 ILE A 18 8.223 3.875 -3.056 1.00 1.00 C ATOM 0 H ILE A 18 7.741 1.621 0.167 1.00 1.00 H new ATOM 0 HA ILE A 18 9.757 0.477 -1.470 1.00 1.00 H new ATOM 0 HB ILE A 18 9.364 3.323 -0.563 1.00 1.00 H new ATOM 0 HG12 ILE A 18 8.493 1.748 -3.032 1.00 1.00 H new ATOM 0 HG13 ILE A 18 7.428 2.350 -1.776 1.00 1.00 H new ATOM 0 HG21 ILE A 18 10.783 3.838 -2.516 1.00 1.00 H new ATOM 0 HG22 ILE A 18 11.668 2.857 -1.324 1.00 1.00 H new ATOM 0 HG23 ILE A 18 11.030 2.099 -2.802 1.00 1.00 H new ATOM 0 HD11 ILE A 18 7.380 3.822 -3.745 1.00 1.00 H new ATOM 0 HD12 ILE A 18 8.057 4.681 -2.341 1.00 1.00 H new ATOM 0 HD13 ILE A 18 9.138 4.070 -3.616 1.00 1.00 H new ATOM 243 N ASP A 19 10.700 1.822 1.460 1.00 1.00 N ATOM 244 CA ASP A 19 11.684 1.782 2.545 1.00 1.00 C ATOM 245 C ASP A 19 11.861 0.354 3.077 1.00 1.00 C ATOM 246 O ASP A 19 12.984 -0.132 3.195 1.00 1.00 O ATOM 247 CB ASP A 19 11.256 2.744 3.658 1.00 1.00 C ATOM 248 CG ASP A 19 12.262 2.745 4.810 1.00 1.00 C ATOM 249 OD1 ASP A 19 13.336 3.357 4.626 1.00 1.00 O ATOM 250 OD2 ASP A 19 11.932 2.149 5.859 1.00 1.00 O ATOM 0 H ASP A 19 9.943 2.485 1.627 1.00 1.00 H new ATOM 0 HA ASP A 19 12.652 2.101 2.159 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.162 3.752 3.254 1.00 1.00 H new ATOM 0 HB3 ASP A 19 10.273 2.457 4.031 1.00 1.00 H new