USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 134 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 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.379 K(o=-0.38,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.368 -0.361 -1.355 1.00 0.00 N ATOM 35 CA PHE A 3 -22.153 -1.023 -1.801 1.00 0.00 C ATOM 36 C PHE A 3 -21.149 -0.009 -2.338 1.00 0.00 C ATOM 37 O PHE A 3 -19.938 -0.186 -2.198 1.00 0.00 O ATOM 38 CB PHE A 3 -22.477 -2.063 -2.872 1.00 0.00 C ATOM 39 CG PHE A 3 -21.460 -3.159 -2.948 1.00 0.00 C ATOM 40 CD1 PHE A 3 -21.305 -4.039 -1.892 1.00 0.00 C ATOM 41 CD2 PHE A 3 -20.657 -3.307 -4.066 1.00 0.00 C ATOM 42 CE1 PHE A 3 -20.367 -5.049 -1.947 1.00 0.00 C ATOM 43 CE2 PHE A 3 -19.716 -4.317 -4.128 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.570 -5.189 -3.067 1.00 0.00 C ATOM 0 HA PHE A 3 -21.706 -1.528 -0.944 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.456 -2.496 -2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.545 -1.569 -3.842 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -21.926 -3.934 -1.014 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.767 -2.627 -4.898 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -20.256 -5.729 -1.116 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -19.095 -4.424 -5.005 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.835 -5.979 -3.113 1.00 0.00 H new ATOM 54 N ALA A 4 -21.660 1.052 -2.956 1.00 0.00 N ATOM 55 CA ALA A 4 -20.807 2.098 -3.507 1.00 0.00 C ATOM 56 C ALA A 4 -20.116 2.871 -2.391 1.00 0.00 C ATOM 57 O ALA A 4 -18.937 3.209 -2.494 1.00 0.00 O ATOM 58 CB ALA A 4 -21.618 3.041 -4.382 1.00 0.00 C ATOM 0 H ALA A 4 -22.659 1.209 -3.087 1.00 0.00 H new ATOM 0 HA ALA A 4 -20.042 1.626 -4.123 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -20.965 3.815 -4.785 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -22.066 2.481 -5.203 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.405 3.504 -3.786 1.00 0.00 H new ATOM 64 N GLU A 5 -20.860 3.149 -1.325 1.00 0.00 N ATOM 65 CA GLU A 5 -20.315 3.874 -0.184 1.00 0.00 C ATOM 66 C GLU A 5 -19.260 3.034 0.528 1.00 0.00 C ATOM 67 O GLU A 5 -18.233 3.553 0.968 1.00 0.00 O ATOM 68 CB GLU A 5 -21.431 4.256 0.791 1.00 0.00 C ATOM 69 CG GLU A 5 -22.419 5.259 0.218 1.00 0.00 C ATOM 70 CD GLU A 5 -21.766 6.577 -0.150 1.00 0.00 C ATOM 71 OE1 GLU A 5 -21.634 7.443 0.740 1.00 0.00 O ATOM 72 OE2 GLU A 5 -21.387 6.743 -1.329 1.00 0.00 O ATOM 0 H GLU A 5 -21.840 2.884 -1.228 1.00 0.00 H new ATOM 0 HA GLU A 5 -19.845 4.786 -0.551 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -21.969 3.355 1.086 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -20.986 4.672 1.695 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -22.892 4.833 -0.667 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.210 5.440 0.946 1.00 0.00 H new ATOM 79 N LEU A 6 -19.519 1.734 0.637 1.00 0.00 N ATOM 80 CA LEU A 6 -18.584 0.825 1.289 1.00 0.00 C ATOM 81 C LEU A 6 -17.486 0.409 0.320 1.00 0.00 C ATOM 82 O LEU A 6 -16.466 -0.141 0.724 1.00 0.00 O ATOM 83 CB LEU A 6 -19.315 -0.418 1.804 1.00 0.00 C ATOM 84 CG LEU A 6 -18.520 -1.279 2.789 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.421 -1.774 3.909 1.00 0.00 C ATOM 86 CD2 LEU A 6 -17.877 -2.456 2.069 1.00 0.00 C ATOM 0 H LEU A 6 -20.366 1.288 0.283 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.135 1.347 2.134 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.240 -0.102 2.286 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.595 -1.035 0.950 1.00 0.00 H new ATOM 0 HG LEU A 6 -17.731 -0.665 3.223 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -18.840 -2.384 4.600 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -19.840 -0.921 4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.229 -2.372 3.488 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.316 -3.057 2.784 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.652 -3.069 1.609 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.202 -2.086 1.298 1.00 0.00 H new ATOM 98 N GLY A 7 -17.698 0.690 -0.961 1.00 0.00 N ATOM 99 CA GLY A 7 -16.719 0.332 -1.969 1.00 0.00 C ATOM 100 C GLY A 7 -15.440 1.133 -1.850 1.00 0.00 C ATOM 101 O GLY A 7 -14.346 0.581 -1.940 1.00 0.00 O ATOM 0 H GLY A 7 -18.530 1.159 -1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.487 -0.730 -1.884 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.149 0.486 -2.959 1.00 0.00 H new ATOM 105 N MET A 8 -15.579 2.439 -1.650 1.00 0.00 N ATOM 106 CA MET A 8 -14.425 3.319 -1.522 1.00 0.00 C ATOM 107 C MET A 8 -13.728 3.115 -0.182 1.00 0.00 C ATOM 108 O MET A 8 -12.501 3.092 -0.110 1.00 0.00 O ATOM 109 CB MET A 8 -14.855 4.778 -1.678 1.00 0.00 C ATOM 110 CG MET A 8 -15.409 5.100 -3.057 1.00 0.00 C ATOM 111 SD MET A 8 -14.170 4.931 -4.356 1.00 0.00 S ATOM 112 CE MET A 8 -15.115 5.423 -5.795 1.00 0.00 C ATOM 0 H MET A 8 -16.480 2.911 -1.573 1.00 0.00 H new ATOM 0 HA MET A 8 -13.718 3.071 -2.313 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.611 5.008 -0.928 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.000 5.424 -1.478 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.248 4.438 -3.271 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.797 6.118 -3.060 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.483 5.370 -6.681 1.00 0.00 H new ATOM 0 HE2 MET A 8 -15.967 4.754 -5.917 1.00 0.00 H new ATOM 0 HE3 MET A 8 -15.472 6.445 -5.664 1.00 0.00 H new ATOM 122 N ALA A 9 -14.515 2.970 0.879 1.00 0.00 N ATOM 123 CA ALA A 9 -13.965 2.764 2.213 1.00 0.00 C ATOM 124 C ALA A 9 -13.233 1.429 2.296 1.00 0.00 C ATOM 125 O ALA A 9 -12.146 1.340 2.866 1.00 0.00 O ATOM 126 CB ALA A 9 -15.071 2.827 3.255 1.00 0.00 C ATOM 0 H ALA A 9 -15.534 2.991 0.841 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.248 3.560 2.415 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.646 2.671 4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.553 3.804 3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.808 2.051 3.050 1.00 0.00 H new ATOM 132 N PHE A 10 -13.840 0.395 1.723 1.00 0.00 N ATOM 133 CA PHE A 10 -13.254 -0.941 1.725 1.00 0.00 C ATOM 134 C PHE A 10 -12.015 -1.002 0.833 1.00 0.00 C ATOM 135 O PHE A 10 -10.992 -1.564 1.223 1.00 0.00 O ATOM 136 CB PHE A 10 -14.299 -1.969 1.273 1.00 0.00 C ATOM 137 CG PHE A 10 -13.737 -3.317 0.917 1.00 0.00 C ATOM 138 CD1 PHE A 10 -14.063 -3.910 -0.291 1.00 0.00 C ATOM 139 CD2 PHE A 10 -12.888 -3.988 1.783 1.00 0.00 C ATOM 140 CE1 PHE A 10 -13.554 -5.149 -0.630 1.00 0.00 C ATOM 141 CE2 PHE A 10 -12.376 -5.227 1.450 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.709 -5.809 0.242 1.00 0.00 C ATOM 0 H PHE A 10 -14.741 0.457 1.249 1.00 0.00 H new ATOM 0 HA PHE A 10 -12.940 -1.179 2.741 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -15.034 -2.095 2.068 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.830 -1.571 0.408 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -14.723 -3.398 -0.976 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -12.624 -3.537 2.728 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.816 -5.601 -1.575 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.716 -5.740 2.133 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.310 -6.778 -0.020 1.00 0.00 H new ATOM 152 N TRP A 11 -12.107 -0.426 -0.363 1.00 0.00 N ATOM 153 CA TRP A 11 -10.979 -0.425 -1.291 1.00 0.00 C ATOM 154 C TRP A 11 -9.799 0.353 -0.723 1.00 0.00 C ATOM 155 O TRP A 11 -8.652 -0.081 -0.825 1.00 0.00 O ATOM 156 CB TRP A 11 -11.387 0.158 -2.645 1.00 0.00 C ATOM 157 CG TRP A 11 -11.755 -0.889 -3.651 1.00 0.00 C ATOM 158 CD1 TRP A 11 -12.987 -1.106 -4.197 1.00 0.00 C ATOM 159 CD2 TRP A 11 -10.881 -1.866 -4.228 1.00 0.00 C ATOM 160 NE1 TRP A 11 -12.931 -2.156 -5.082 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.649 -2.639 -5.118 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.522 -2.160 -4.079 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.103 -3.686 -5.856 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -8.982 -3.201 -4.811 1.00 0.00 C ATOM 165 CH2 TRP A 11 -9.771 -3.952 -5.691 1.00 0.00 C ATOM 0 H TRP A 11 -12.944 0.043 -0.711 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.672 -1.461 -1.434 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.233 0.830 -2.504 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.566 0.757 -3.038 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -13.875 -0.536 -3.967 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -13.716 -2.517 -5.624 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -8.906 -1.584 -3.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -11.709 -4.268 -6.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.934 -3.439 -4.702 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.319 -4.757 -6.251 1.00 0.00 H new ATOM 176 N HIS A 12 -10.083 1.505 -0.128 1.00 0.00 N ATOM 177 CA HIS A 12 -9.040 2.338 0.460 1.00 0.00 C ATOM 178 C HIS A 12 -8.427 1.661 1.681 1.00 0.00 C ATOM 179 O HIS A 12 -7.213 1.705 1.884 1.00 0.00 O ATOM 180 CB HIS A 12 -9.606 3.703 0.852 1.00 0.00 C ATOM 181 CG HIS A 12 -9.894 4.589 -0.318 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.318 4.126 -1.543 1.00 0.00 N ATOM 183 CD2 HIS A 12 -9.811 5.939 -0.435 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.475 5.184 -2.350 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.181 6.308 -1.726 1.00 0.00 N ATOM 0 H HIS A 12 -11.026 1.884 -0.040 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.259 2.478 -0.288 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.524 3.557 1.421 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.898 4.205 1.512 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.507 6.618 0.348 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.800 5.124 -3.378 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.217 7.252 -2.110 1.00 0.00 H new ATOM 193 N ASP A 13 -9.275 1.034 2.490 1.00 0.00 N ATOM 194 CA ASP A 13 -8.821 0.355 3.697 1.00 0.00 C ATOM 195 C ASP A 13 -7.934 -0.839 3.358 1.00 0.00 C ATOM 196 O ASP A 13 -6.910 -1.060 4.004 1.00 0.00 O ATOM 197 CB ASP A 13 -10.022 -0.101 4.527 1.00 0.00 C ATOM 198 CG ASP A 13 -9.610 -0.793 5.811 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.479 -2.035 5.801 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.417 -0.093 6.827 1.00 0.00 O ATOM 0 H ASP A 13 -10.281 0.982 2.331 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.229 1.061 4.280 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.643 0.762 4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.634 -0.779 3.933 1.00 0.00 H new ATOM 205 N LEU A 14 -8.333 -1.612 2.350 1.00 0.00 N ATOM 206 CA LEU A 14 -7.556 -2.774 1.931 1.00 0.00 C ATOM 207 C LEU A 14 -6.298 -2.339 1.191 1.00 0.00 C ATOM 208 O LEU A 14 -5.277 -3.019 1.232 1.00 0.00 O ATOM 209 CB LEU A 14 -8.400 -3.716 1.060 1.00 0.00 C ATOM 210 CG LEU A 14 -8.592 -3.296 -0.397 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.467 -3.843 -1.261 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.940 -3.780 -0.909 1.00 0.00 C ATOM 0 H LEU A 14 -9.185 -1.455 1.812 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.257 -3.321 2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.937 -4.703 1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.383 -3.819 1.519 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.568 -2.208 -0.452 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.620 -3.534 -2.295 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.513 -3.456 -0.904 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.461 -4.932 -1.204 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.066 -3.475 -1.948 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.986 -4.867 -0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.736 -3.345 -0.305 1.00 0.00 H new ATOM 224 N ALA A 15 -6.385 -1.199 0.514 1.00 0.00 N ATOM 225 CA ALA A 15 -5.261 -0.665 -0.246 1.00 0.00 C ATOM 226 C ALA A 15 -4.151 -0.155 0.668 1.00 0.00 C ATOM 227 O ALA A 15 -2.975 -0.255 0.333 1.00 0.00 O ATOM 228 CB ALA A 15 -5.728 0.443 -1.177 1.00 0.00 C ATOM 0 H ALA A 15 -7.227 -0.625 0.476 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.851 -1.481 -0.841 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.877 0.831 -1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.469 0.047 -1.871 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.173 1.247 -0.591 1.00 0.00 H new ATOM 234 N ALA A 16 -4.531 0.402 1.815 1.00 0.00 N ATOM 235 CA ALA A 16 -3.557 0.939 2.764 1.00 0.00 C ATOM 236 C ALA A 16 -2.415 -0.053 3.036 1.00 0.00 C ATOM 237 O ALA A 16 -1.246 0.295 2.870 1.00 0.00 O ATOM 238 CB ALA A 16 -4.245 1.356 4.059 1.00 0.00 C ATOM 0 H ALA A 16 -5.503 0.494 2.110 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.109 1.824 2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.504 1.753 4.753 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.989 2.123 3.845 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.734 0.491 4.506 1.00 0.00 H new ATOM 244 N PRO A 17 -2.727 -1.300 3.457 1.00 0.00 N ATOM 245 CA PRO A 17 -1.699 -2.313 3.731 1.00 0.00 C ATOM 246 C PRO A 17 -1.061 -2.856 2.456 1.00 0.00 C ATOM 247 O PRO A 17 0.085 -3.305 2.467 1.00 0.00 O ATOM 248 CB PRO A 17 -2.475 -3.421 4.442 1.00 0.00 C ATOM 249 CG PRO A 17 -3.873 -3.285 3.954 1.00 0.00 C ATOM 250 CD PRO A 17 -4.087 -1.818 3.713 1.00 0.00 C ATOM 0 HA PRO A 17 -0.874 -1.904 4.313 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.068 -4.404 4.204 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.422 -3.308 5.525 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.024 -3.857 3.038 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.582 -3.667 4.689 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.747 -1.644 2.863 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.544 -1.333 4.576 1.00 0.00 H new ATOM 258 N VAL A 18 -1.811 -2.811 1.358 1.00 0.00 N ATOM 259 CA VAL A 18 -1.321 -3.301 0.075 1.00 0.00 C ATOM 260 C VAL A 18 -0.214 -2.400 -0.461 1.00 0.00 C ATOM 261 O VAL A 18 0.833 -2.877 -0.900 1.00 0.00 O ATOM 262 CB VAL A 18 -2.463 -3.388 -0.962 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.919 -3.690 -2.351 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.478 -4.442 -0.548 1.00 0.00 C ATOM 0 H VAL A 18 -2.761 -2.440 1.332 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.920 -4.301 0.239 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.961 -2.419 -0.998 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.744 -3.746 -3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.233 -2.898 -2.653 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.389 -4.642 -2.335 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.276 -4.490 -1.289 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.987 -5.413 -0.480 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.900 -4.180 0.422 1.00 0.00 H new ATOM 274 N ILE A 19 -0.458 -1.096 -0.419 1.00 0.00 N ATOM 275 CA ILE A 19 0.505 -0.113 -0.894 1.00 0.00 C ATOM 276 C ILE A 19 1.711 -0.037 0.036 1.00 0.00 C ATOM 277 O ILE A 19 2.852 0.036 -0.418 1.00 0.00 O ATOM 278 CB ILE A 19 -0.140 1.281 -1.006 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.370 1.223 -1.914 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.868 2.294 -1.531 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.340 2.361 -1.688 1.00 0.00 C ATOM 0 H ILE A 19 -1.323 -0.693 -0.057 1.00 0.00 H new ATOM 0 HA ILE A 19 0.836 -0.433 -1.882 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.458 1.600 -0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.045 1.234 -2.954 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.887 0.277 -1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.395 3.273 -1.604 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.716 2.350 -0.849 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.215 1.984 -2.517 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.188 2.256 -2.365 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.694 2.338 -0.657 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.838 3.310 -1.878 1.00 0.00 H new ATOM 293 N ALA A 20 1.447 -0.053 1.340 1.00 0.00 N ATOM 294 CA ALA A 20 2.509 0.012 2.337 1.00 0.00 C ATOM 295 C ALA A 20 3.469 -1.162 2.188 1.00 0.00 C ATOM 296 O ALA A 20 4.673 -1.024 2.407 1.00 0.00 O ATOM 297 CB ALA A 20 1.915 0.038 3.737 1.00 0.00 C ATOM 0 H ALA A 20 0.506 -0.110 1.730 1.00 0.00 H new ATOM 0 HA ALA A 20 3.072 0.931 2.177 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.718 0.087 4.472 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.272 0.912 3.843 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.328 -0.866 3.900 1.00 0.00 H new ATOM 303 N GLY A 21 2.928 -2.318 1.817 1.00 0.00 N ATOM 304 CA GLY A 21 3.751 -3.498 1.639 1.00 0.00 C ATOM 305 C GLY A 21 4.721 -3.348 0.485 1.00 0.00 C ATOM 306 O GLY A 21 5.899 -3.685 0.606 1.00 0.00 O ATOM 0 H GLY A 21 1.934 -2.458 1.637 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.307 -3.693 2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.111 -4.363 1.464 1.00 0.00 H new