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+ -137:sc= 0.138 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.03 K(o=1,f=-0.094) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.678 -6.358 -0.532 1.00 1.00 N ATOM 2 CA GLY A 1 -12.135 -6.997 0.679 1.00 1.00 C ATOM 3 C GLY A 1 -10.779 -6.400 1.020 1.00 1.00 C ATOM 4 O GLY A 1 -10.461 -5.318 0.532 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.689 -6.157 -0.395 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.170 -5.469 -0.713 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.559 -6.996 -1.345 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.823 -6.858 1.513 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.039 -8.071 0.521 1.00 1.00 H new ATOM 8 N LEU A 2 -9.975 -7.118 1.815 1.00 1.00 N ATOM 9 CA LEU A 2 -8.662 -6.697 2.315 1.00 1.00 C ATOM 10 C LEU A 2 -7.768 -6.116 1.240 1.00 1.00 C ATOM 11 O LEU A 2 -7.119 -5.105 1.466 1.00 1.00 O ATOM 12 CB LEU A 2 -7.958 -7.894 2.950 1.00 1.00 C ATOM 13 CG LEU A 2 -6.776 -7.491 3.857 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.201 -6.666 5.082 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.083 -8.764 4.337 1.00 1.00 C ATOM 0 H LEU A 2 -10.234 -8.049 2.141 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.842 -5.907 3.045 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.680 -8.463 3.536 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.595 -8.554 2.162 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.112 -6.861 3.266 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.322 -6.417 5.676 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.688 -5.748 4.752 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.896 -7.247 5.689 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.243 -8.501 4.980 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.791 -9.375 4.896 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.719 -9.326 3.477 1.00 1.00 H new ATOM 26 N PHE A 3 -7.738 -6.762 0.079 1.00 1.00 N ATOM 27 CA PHE A 3 -6.947 -6.315 -1.070 1.00 1.00 C ATOM 28 C PHE A 3 -7.204 -4.848 -1.429 1.00 1.00 C ATOM 29 O PHE A 3 -6.295 -4.115 -1.802 1.00 1.00 O ATOM 30 CB PHE A 3 -7.248 -7.219 -2.265 1.00 1.00 C ATOM 31 CG PHE A 3 -6.129 -7.249 -3.287 1.00 1.00 C ATOM 32 CD1 PHE A 3 -6.091 -6.302 -4.330 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.097 -8.203 -3.175 1.00 1.00 C ATOM 34 CE1 PHE A 3 -5.034 -6.314 -5.256 1.00 1.00 C ATOM 35 CE2 PHE A 3 -4.042 -8.215 -4.104 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.010 -7.271 -5.145 1.00 1.00 C ATOM 0 H PHE A 3 -8.265 -7.618 -0.096 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.893 -6.386 -0.800 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.433 -8.232 -1.908 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.164 -6.879 -2.748 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.876 -5.565 -4.418 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.117 -8.926 -2.373 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -5.008 -5.587 -6.054 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.255 -8.950 -4.018 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.200 -7.281 -5.859 1.00 1.00 H new ATOM 45 N GLY A 4 -8.449 -4.414 -1.256 1.00 1.00 N ATOM 46 CA GLY A 4 -8.863 -3.026 -1.415 1.00 1.00 C ATOM 47 C GLY A 4 -8.282 -2.118 -0.329 1.00 1.00 C ATOM 48 O GLY A 4 -7.970 -0.963 -0.610 1.00 1.00 O ATOM 0 H GLY A 4 -9.216 -5.034 -0.995 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.548 -2.665 -2.394 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.951 -2.969 -1.389 1.00 1.00 H new ATOM 52 N ALA A 5 -8.084 -2.621 0.894 1.00 1.00 N ATOM 53 CA ALA A 5 -7.396 -1.878 1.939 1.00 1.00 C ATOM 54 C ALA A 5 -5.891 -1.811 1.680 1.00 1.00 C ATOM 55 O ALA A 5 -5.297 -0.751 1.877 1.00 1.00 O ATOM 56 CB ALA A 5 -7.712 -2.480 3.315 1.00 1.00 C ATOM 0 H ALA A 5 -8.396 -3.549 1.180 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.762 -0.851 1.928 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.191 -1.915 4.088 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.786 -2.434 3.494 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.383 -3.519 3.342 1.00 1.00 H new ATOM 62 N ILE A 6 -5.278 -2.885 1.166 1.00 1.00 N ATOM 63 CA ILE A 6 -3.924 -2.825 0.640 1.00 1.00 C ATOM 64 C ILE A 6 -3.851 -1.790 -0.488 1.00 1.00 C ATOM 65 O ILE A 6 -2.892 -1.030 -0.521 1.00 1.00 O ATOM 66 CB ILE A 6 -3.441 -4.227 0.204 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.683 -5.228 1.355 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.955 -4.179 -0.204 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.117 -6.630 1.141 1.00 1.00 C ATOM 0 H ILE A 6 -5.708 -3.808 1.107 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.241 -2.499 1.424 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.006 -4.558 -0.667 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.251 -4.817 2.267 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.757 -5.311 1.521 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.629 -5.174 -0.509 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.828 -3.485 -1.035 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.356 -3.844 0.643 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.343 -7.250 2.008 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.566 -7.072 0.252 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.037 -6.570 1.010 1.00 1.00 H new ATOM 80 N ALA A 7 -4.860 -1.686 -1.362 1.00 1.00 N ATOM 81 CA ALA A 7 -4.871 -0.657 -2.405 1.00 1.00 C ATOM 82 C ALA A 7 -4.965 0.732 -1.759 1.00 1.00 C ATOM 83 O ALA A 7 -4.243 1.642 -2.154 1.00 1.00 O ATOM 84 CB ALA A 7 -6.007 -0.904 -3.403 1.00 1.00 C ATOM 0 H ALA A 7 -5.675 -2.299 -1.367 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.939 -0.706 -2.969 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.995 -0.127 -4.168 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.873 -1.878 -3.873 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.963 -0.882 -2.879 1.00 1.00 H new ATOM 90 N GLY A 8 -5.783 0.876 -0.709 1.00 1.00 N ATOM 91 CA GLY A 8 -5.792 2.042 0.163 1.00 1.00 C ATOM 92 C GLY A 8 -4.388 2.411 0.653 1.00 1.00 C ATOM 93 O GLY A 8 -4.017 3.581 0.583 1.00 1.00 O ATOM 0 H GLY A 8 -6.467 0.168 -0.442 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.223 2.889 -0.371 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.435 1.846 1.021 1.00 1.00 H new ATOM 97 N PHE A 9 -3.597 1.435 1.121 1.00 1.00 N ATOM 98 CA PHE A 9 -2.209 1.649 1.524 1.00 1.00 C ATOM 99 C PHE A 9 -1.332 2.041 0.330 1.00 1.00 C ATOM 100 O PHE A 9 -0.632 3.050 0.412 1.00 1.00 O ATOM 101 CB PHE A 9 -1.682 0.406 2.259 1.00 1.00 C ATOM 102 CG PHE A 9 -0.185 0.412 2.484 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.363 1.082 3.592 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.663 -0.227 1.558 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.756 1.107 3.779 1.00 1.00 C ATOM 106 CE2 PHE A 9 2.056 -0.189 1.740 1.00 1.00 C ATOM 107 CZ PHE A 9 2.602 0.481 2.847 1.00 1.00 C ATOM 0 H PHE A 9 -3.909 0.470 1.229 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.167 2.489 2.217 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.184 0.327 3.223 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -1.949 -0.482 1.687 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.286 1.577 4.299 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.243 -0.746 0.709 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.176 1.607 4.639 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.707 -0.675 1.028 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.673 0.515 2.982 1.00 1.00 H new ATOM 116 N ILE A 10 -1.380 1.302 -0.782 1.00 1.00 N ATOM 117 CA ILE A 10 -0.730 1.642 -2.045 1.00 1.00 C ATOM 118 C ILE A 10 -1.016 3.097 -2.473 1.00 1.00 C ATOM 119 O ILE A 10 -0.143 3.748 -3.042 1.00 1.00 O ATOM 120 CB ILE A 10 -1.112 0.569 -3.089 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.410 -0.747 -2.670 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.802 0.991 -4.529 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.273 -1.820 -3.750 1.00 1.00 C ATOM 0 H ILE A 10 -1.891 0.420 -0.826 1.00 1.00 H new ATOM 0 HA ILE A 10 0.354 1.623 -1.936 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.192 0.425 -3.097 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.587 -0.501 -2.305 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -0.959 -1.175 -1.832 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.094 0.194 -5.213 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.358 1.897 -4.770 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.266 1.183 -4.630 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.234 -2.691 -3.335 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.263 -2.110 -4.103 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.308 -1.425 -4.584 1.00 1.00 H new ATOM 134 N GLU A 11 -2.192 3.638 -2.145 1.00 1.00 N ATOM 135 CA GLU A 11 -2.559 5.011 -2.469 1.00 1.00 C ATOM 136 C GLU A 11 -2.164 6.024 -1.374 1.00 1.00 C ATOM 137 O GLU A 11 -2.319 7.220 -1.618 1.00 1.00 O ATOM 138 CB GLU A 11 -4.074 5.062 -2.742 1.00 1.00 C ATOM 139 CG GLU A 11 -4.485 4.376 -4.056 1.00 1.00 C ATOM 140 CD GLU A 11 -4.110 5.196 -5.293 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.955 5.055 -5.751 1.00 1.00 O ATOM 142 OE2 GLU A 11 -4.991 5.946 -5.772 1.00 1.00 O ATOM 0 H GLU A 11 -2.919 3.128 -1.643 1.00 1.00 H new ATOM 0 HA GLU A 11 -2.000 5.308 -3.356 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.600 4.588 -1.914 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.395 6.103 -2.769 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -4.008 3.398 -4.115 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -5.562 4.206 -4.051 1.00 1.00 H new ATOM 147 N ASN A 12 -1.692 5.616 -0.176 1.00 1.00 N ATOM 148 CA ASN A 12 -1.614 6.555 0.970 1.00 1.00 C ATOM 149 C ASN A 12 -0.446 6.351 1.935 1.00 1.00 C ATOM 150 O ASN A 12 -0.141 7.242 2.725 1.00 1.00 O ATOM 151 CB ASN A 12 -2.916 6.527 1.797 1.00 1.00 C ATOM 152 CG ASN A 12 -4.136 7.068 1.060 1.00 1.00 C ATOM 153 OD1 ASN A 12 -4.431 8.256 1.109 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.887 6.198 0.400 1.00 1.00 N ATOM 0 H ASN A 12 -1.367 4.670 0.023 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.451 7.518 0.485 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.116 5.500 2.104 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -2.768 7.108 2.707 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.730 6.513 -0.080 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -4.622 5.213 0.372 1.00 1.00 H new ATOM 160 N GLY A 13 0.205 5.197 1.882 1.00 1.00 N ATOM 161 CA GLY A 13 1.278 4.778 2.779 1.00 1.00 C ATOM 162 C GLY A 13 2.354 3.938 2.088 1.00 1.00 C ATOM 163 O GLY A 13 3.334 3.578 2.741 1.00 1.00 O ATOM 0 H GLY A 13 -0.010 4.491 1.178 1.00 1.00 H new ATOM 0 HA2 GLY A 13 1.742 5.662 3.216 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.851 4.203 3.601 1.00 1.00 H new ATOM 167 N TRP A 14 2.188 3.667 0.782 1.00 1.00 N ATOM 168 CA TRP A 14 3.059 2.858 -0.080 1.00 1.00 C ATOM 169 C TRP A 14 4.542 3.031 0.212 1.00 1.00 C ATOM 170 O TRP A 14 5.275 2.046 0.222 1.00 1.00 O ATOM 171 CB TRP A 14 2.791 3.270 -1.528 1.00 1.00 C ATOM 172 CG TRP A 14 3.594 2.658 -2.642 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.312 1.510 -2.623 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.780 3.209 -3.978 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.918 1.317 -3.850 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.599 2.324 -4.735 1.00 1.00 C ATOM 177 CE3 TRP A 14 3.353 4.392 -4.614 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.945 2.582 -6.069 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.695 4.666 -5.952 1.00 1.00 C ATOM 180 CH2 TRP A 14 4.486 3.760 -6.682 1.00 1.00 C ATOM 0 H TRP A 14 1.387 4.033 0.268 1.00 1.00 H new ATOM 0 HA TRP A 14 2.827 1.810 0.108 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.741 3.065 -1.735 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.923 4.350 -1.588 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.398 0.845 -1.776 1.00 1.00 H new ATOM 0 HE1 TRP A 14 5.525 0.528 -4.073 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.752 5.102 -4.065 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 5.557 1.883 -6.619 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.349 5.576 -6.420 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.740 3.969 -7.711 1.00 1.00 H new ATOM 190 N GLU A 15 4.968 4.270 0.447 1.00 1.00 N ATOM 191 CA GLU A 15 6.356 4.656 0.651 1.00 1.00 C ATOM 192 C GLU A 15 7.067 3.763 1.686 1.00 1.00 C ATOM 193 O GLU A 15 8.206 3.352 1.452 1.00 1.00 O ATOM 194 CB GLU A 15 6.375 6.156 0.985 1.00 1.00 C ATOM 195 CG GLU A 15 7.775 6.764 1.174 1.00 1.00 C ATOM 196 CD GLU A 15 8.383 6.599 2.575 1.00 1.00 C ATOM 197 OE1 GLU A 15 7.646 6.201 3.505 1.00 1.00 O ATOM 198 OE2 GLU A 15 9.585 6.918 2.701 1.00 1.00 O ATOM 0 H GLU A 15 4.327 5.062 0.502 1.00 1.00 H new ATOM 0 HA GLU A 15 6.938 4.497 -0.257 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.866 6.697 0.187 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.800 6.317 1.897 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.450 6.311 0.448 1.00 1.00 H new ATOM 0 HG3 GLU A 15 7.725 7.828 0.942 1.00 1.00 H new ATOM 203 N GLY A 16 6.372 3.339 2.752 1.00 1.00 N ATOM 204 CA GLY A 16 6.960 2.472 3.770 1.00 1.00 C ATOM 205 C GLY A 16 7.271 1.054 3.271 1.00 1.00 C ATOM 206 O GLY A 16 8.026 0.338 3.924 1.00 1.00 O ATOM 0 H GLY A 16 5.398 3.587 2.927 1.00 1.00 H new ATOM 0 HA2 GLY A 16 7.880 2.928 4.136 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.278 2.407 4.617 1.00 1.00 H new ATOM 210 N MET A 17 6.678 0.636 2.146 1.00 1.00 N ATOM 211 CA MET A 17 7.000 -0.574 1.388 1.00 1.00 C ATOM 212 C MET A 17 7.830 -0.284 0.127 1.00 1.00 C ATOM 213 O MET A 17 8.262 -1.230 -0.535 1.00 1.00 O ATOM 214 CB MET A 17 5.714 -1.343 1.051 1.00 1.00 C ATOM 215 CG MET A 17 5.112 -2.028 2.285 1.00 1.00 C ATOM 216 SD MET A 17 6.060 -3.444 2.906 1.00 1.00 S ATOM 217 CE MET A 17 5.076 -3.846 4.372 1.00 1.00 C ATOM 0 H MET A 17 5.918 1.165 1.718 1.00 1.00 H new ATOM 0 HA MET A 17 7.629 -1.199 2.022 1.00 1.00 H new ATOM 0 HB2 MET A 17 4.983 -0.656 0.625 1.00 1.00 H new ATOM 0 HB3 MET A 17 5.929 -2.093 0.289 1.00 1.00 H new ATOM 0 HG2 MET A 17 5.020 -1.292 3.083 1.00 1.00 H new ATOM 0 HG3 MET A 17 4.103 -2.362 2.042 1.00 1.00 H new ATOM 0 HE1 MET A 17 5.517 -4.702 4.883 1.00 1.00 H new ATOM 0 HE2 MET A 17 5.061 -2.989 5.046 1.00 1.00 H new ATOM 0 HE3 MET A 17 4.057 -4.089 4.071 1.00 1.00 H new ATOM 225 N ILE A 18 8.041 0.987 -0.249 1.00 1.00 N ATOM 226 CA ILE A 18 9.100 1.335 -1.188 1.00 1.00 C ATOM 227 C ILE A 18 10.420 1.043 -0.470 1.00 1.00 C ATOM 228 O ILE A 18 11.264 0.332 -1.020 1.00 1.00 O ATOM 229 CB ILE A 18 8.984 2.778 -1.713 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.673 2.891 -2.520 1.00 1.00 C ATOM 231 CG2 ILE A 18 10.207 3.098 -2.586 1.00 1.00 C ATOM 232 CD1 ILE A 18 7.436 4.263 -3.140 1.00 1.00 C ATOM 0 H ILE A 18 7.493 1.780 0.084 1.00 1.00 H new ATOM 0 HA ILE A 18 9.029 0.738 -2.097 1.00 1.00 H new ATOM 0 HB ILE A 18 8.960 3.495 -0.892 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.682 2.143 -3.313 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.835 2.651 -1.866 1.00 1.00 H new ATOM 0 HG21 ILE A 18 10.130 4.119 -2.960 1.00 1.00 H new ATOM 0 HG22 ILE A 18 11.115 2.997 -1.991 1.00 1.00 H new ATOM 0 HG23 ILE A 18 10.245 2.405 -3.427 1.00 1.00 H new ATOM 0 HD11 ILE A 18 6.494 4.256 -3.689 1.00 1.00 H new ATOM 0 HD12 ILE A 18 7.392 5.015 -2.353 1.00 1.00 H new ATOM 0 HD13 ILE A 18 8.252 4.500 -3.823 1.00 1.00 H new ATOM 243 N ASP A 19 10.561 1.566 0.758 1.00 1.00 N ATOM 244 CA ASP A 19 11.621 1.194 1.693 1.00 1.00 C ATOM 245 C ASP A 19 11.495 -0.285 2.109 1.00 1.00 C ATOM 246 O ASP A 19 10.504 -0.953 1.816 1.00 1.00 O ATOM 247 CB ASP A 19 11.586 2.146 2.904 1.00 1.00 C ATOM 248 CG ASP A 19 12.780 1.966 3.854 1.00 1.00 C ATOM 249 OD1 ASP A 19 13.835 1.478 3.379 1.00 1.00 O ATOM 250 OD2 ASP A 19 12.621 2.282 5.052 1.00 1.00 O ATOM 0 H ASP A 19 9.927 2.272 1.131 1.00 1.00 H new ATOM 0 HA ASP A 19 12.591 1.296 1.206 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.567 3.176 2.547 1.00 1.00 H new ATOM 0 HB3 ASP A 19 10.662 1.983 3.459 1.00 1.00 H new