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= -0.543 K(o=-0.54,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 23.220 -0.103 -1.689 1.00 0.00 N ATOM 35 CA PHE A 3 22.018 0.635 -2.053 1.00 0.00 C ATOM 36 C PHE A 3 20.934 -0.310 -2.559 1.00 0.00 C ATOM 37 O PHE A 3 19.744 -0.069 -2.359 1.00 0.00 O ATOM 38 CB PHE A 3 22.342 1.680 -3.119 1.00 0.00 C ATOM 39 CG PHE A 3 21.414 2.857 -3.091 1.00 0.00 C ATOM 40 CD1 PHE A 3 21.438 3.741 -2.026 1.00 0.00 C ATOM 41 CD2 PHE A 3 20.517 3.078 -4.123 1.00 0.00 C ATOM 42 CE1 PHE A 3 20.586 4.825 -1.989 1.00 0.00 C ATOM 43 CE2 PHE A 3 19.660 4.162 -4.093 1.00 0.00 C ATOM 44 CZ PHE A 3 19.695 5.037 -3.024 1.00 0.00 C ATOM 0 HA PHE A 3 21.645 1.140 -1.162 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.365 2.028 -2.978 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.297 1.213 -4.103 1.00 0.00 H new ATOM 0 HD1 PHE A 3 22.132 3.580 -1.214 1.00 0.00 H new ATOM 0 HD2 PHE A 3 20.487 2.396 -4.960 1.00 0.00 H new ATOM 0 HE1 PHE A 3 20.615 5.507 -1.152 1.00 0.00 H new ATOM 0 HE2 PHE A 3 18.965 4.325 -4.903 1.00 0.00 H new ATOM 0 HZ PHE A 3 19.027 5.885 -2.997 1.00 0.00 H new ATOM 54 N ALA A 4 21.355 -1.383 -3.222 1.00 0.00 N ATOM 55 CA ALA A 4 20.420 -2.367 -3.753 1.00 0.00 C ATOM 56 C ALA A 4 19.751 -3.144 -2.626 1.00 0.00 C ATOM 57 O ALA A 4 18.549 -3.406 -2.668 1.00 0.00 O ATOM 58 CB ALA A 4 21.132 -3.317 -4.705 1.00 0.00 C ATOM 0 H ALA A 4 22.337 -1.592 -3.404 1.00 0.00 H new ATOM 0 HA ALA A 4 19.645 -1.836 -4.306 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.420 -4.045 -5.093 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.558 -2.751 -5.533 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.929 -3.836 -4.172 1.00 0.00 H new ATOM 64 N GLU A 5 20.538 -3.508 -1.616 1.00 0.00 N ATOM 65 CA GLU A 5 20.017 -4.251 -0.475 1.00 0.00 C ATOM 66 C GLU A 5 19.072 -3.380 0.344 1.00 0.00 C ATOM 67 O GLU A 5 18.067 -3.861 0.869 1.00 0.00 O ATOM 68 CB GLU A 5 21.163 -4.756 0.405 1.00 0.00 C ATOM 69 CG GLU A 5 22.067 -5.762 -0.291 1.00 0.00 C ATOM 70 CD GLU A 5 21.314 -6.988 -0.770 1.00 0.00 C ATOM 71 OE1 GLU A 5 20.878 -6.997 -1.940 1.00 0.00 O ATOM 72 OE2 GLU A 5 21.161 -7.940 0.025 1.00 0.00 O ATOM 0 H GLU A 5 21.535 -3.301 -1.566 1.00 0.00 H new ATOM 0 HA GLU A 5 19.461 -5.110 -0.852 1.00 0.00 H new ATOM 0 HB2 GLU A 5 21.762 -3.906 0.730 1.00 0.00 H new ATOM 0 HB3 GLU A 5 20.747 -5.214 1.302 1.00 0.00 H new ATOM 0 HG2 GLU A 5 22.551 -5.282 -1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 5 22.857 -6.070 0.394 1.00 0.00 H new ATOM 79 N LEU A 6 19.403 -2.096 0.451 1.00 0.00 N ATOM 80 CA LEU A 6 18.576 -1.156 1.196 1.00 0.00 C ATOM 81 C LEU A 6 17.453 -0.634 0.312 1.00 0.00 C ATOM 82 O LEU A 6 16.497 -0.033 0.794 1.00 0.00 O ATOM 83 CB LEU A 6 19.421 0.014 1.708 1.00 0.00 C ATOM 84 CG LEU A 6 18.769 0.856 2.809 1.00 0.00 C ATOM 85 CD1 LEU A 6 19.793 1.246 3.863 1.00 0.00 C ATOM 86 CD2 LEU A 6 18.123 2.099 2.218 1.00 0.00 C ATOM 0 H LEU A 6 20.237 -1.685 0.031 1.00 0.00 H new ATOM 0 HA LEU A 6 18.146 -1.677 2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 6 20.366 -0.378 2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.658 0.665 0.867 1.00 0.00 H new ATOM 0 HG LEU A 6 17.995 0.254 3.285 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.310 1.844 4.636 1.00 0.00 H new ATOM 0 HD12 LEU A 6 20.215 0.346 4.311 1.00 0.00 H new ATOM 0 HD13 LEU A 6 20.589 1.828 3.399 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.665 2.685 3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.882 2.700 1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 6 17.359 1.805 1.499 1.00 0.00 H new ATOM 98 N GLY A 7 17.574 -0.884 -0.988 1.00 0.00 N ATOM 99 CA GLY A 7 16.568 -0.432 -1.928 1.00 0.00 C ATOM 100 C GLY A 7 15.263 -1.185 -1.790 1.00 0.00 C ATOM 101 O GLY A 7 14.198 -0.578 -1.715 1.00 0.00 O ATOM 0 H GLY A 7 18.353 -1.393 -1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.387 0.632 -1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.946 -0.550 -2.944 1.00 0.00 H new ATOM 105 N MET A 8 15.343 -2.509 -1.754 1.00 0.00 N ATOM 106 CA MET A 8 14.152 -3.340 -1.628 1.00 0.00 C ATOM 107 C MET A 8 13.494 -3.154 -0.266 1.00 0.00 C ATOM 108 O MET A 8 12.274 -3.051 -0.169 1.00 0.00 O ATOM 109 CB MET A 8 14.506 -4.813 -1.840 1.00 0.00 C ATOM 110 CG MET A 8 14.945 -5.133 -3.259 1.00 0.00 C ATOM 111 SD MET A 8 13.666 -4.775 -4.478 1.00 0.00 S ATOM 112 CE MET A 8 14.531 -5.160 -5.997 1.00 0.00 C ATOM 0 H MET A 8 16.218 -3.030 -1.810 1.00 0.00 H new ATOM 0 HA MET A 8 13.444 -3.029 -2.396 1.00 0.00 H new ATOM 0 HB2 MET A 8 15.303 -5.090 -1.150 1.00 0.00 H new ATOM 0 HB3 MET A 8 13.641 -5.426 -1.589 1.00 0.00 H new ATOM 0 HG2 MET A 8 15.840 -4.558 -3.497 1.00 0.00 H new ATOM 0 HG3 MET A 8 15.217 -6.187 -3.322 1.00 0.00 H new ATOM 0 HE1 MET A 8 13.869 -4.988 -6.846 1.00 0.00 H new ATOM 0 HE2 MET A 8 15.410 -4.522 -6.087 1.00 0.00 H new ATOM 0 HE3 MET A 8 14.841 -6.205 -5.984 1.00 0.00 H new ATOM 122 N ALA A 9 14.307 -3.109 0.783 1.00 0.00 N ATOM 123 CA ALA A 9 13.794 -2.937 2.137 1.00 0.00 C ATOM 124 C ALA A 9 13.138 -1.570 2.310 1.00 0.00 C ATOM 125 O ALA A 9 12.061 -1.458 2.895 1.00 0.00 O ATOM 126 CB ALA A 9 14.912 -3.124 3.152 1.00 0.00 C ATOM 0 H ALA A 9 15.322 -3.189 0.722 1.00 0.00 H new ATOM 0 HA ALA A 9 13.032 -3.697 2.309 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.515 -2.993 4.159 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.329 -4.126 3.054 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.694 -2.387 2.972 1.00 0.00 H new ATOM 132 N PHE A 10 13.795 -0.534 1.799 1.00 0.00 N ATOM 133 CA PHE A 10 13.279 0.828 1.895 1.00 0.00 C ATOM 134 C PHE A 10 12.037 1.008 1.024 1.00 0.00 C ATOM 135 O PHE A 10 11.066 1.639 1.441 1.00 0.00 O ATOM 136 CB PHE A 10 14.368 1.830 1.497 1.00 0.00 C ATOM 137 CG PHE A 10 13.865 3.217 1.214 1.00 0.00 C ATOM 138 CD1 PHE A 10 13.054 3.882 2.121 1.00 0.00 C ATOM 139 CD2 PHE A 10 14.210 3.855 0.035 1.00 0.00 C ATOM 140 CE1 PHE A 10 12.596 5.158 1.854 1.00 0.00 C ATOM 141 CE2 PHE A 10 13.756 5.130 -0.238 1.00 0.00 C ATOM 142 CZ PHE A 10 12.947 5.783 0.672 1.00 0.00 C ATOM 0 H PHE A 10 14.688 -0.611 1.313 1.00 0.00 H new ATOM 0 HA PHE A 10 12.989 1.014 2.929 1.00 0.00 H new ATOM 0 HB2 PHE A 10 15.107 1.881 2.297 1.00 0.00 H new ATOM 0 HB3 PHE A 10 14.882 1.456 0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 10 12.777 3.398 3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 10 14.842 3.349 -0.680 1.00 0.00 H new ATOM 0 HE1 PHE A 10 11.965 5.666 2.568 1.00 0.00 H new ATOM 0 HE2 PHE A 10 14.033 5.616 -1.162 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.590 6.780 0.460 1.00 0.00 H new ATOM 152 N TRP A 11 12.073 0.454 -0.184 1.00 0.00 N ATOM 153 CA TRP A 11 10.945 0.558 -1.102 1.00 0.00 C ATOM 154 C TRP A 11 9.733 -0.191 -0.562 1.00 0.00 C ATOM 155 O TRP A 11 8.605 0.288 -0.657 1.00 0.00 O ATOM 156 CB TRP A 11 11.323 0.023 -2.484 1.00 0.00 C ATOM 157 CG TRP A 11 11.840 1.085 -3.407 1.00 0.00 C ATOM 158 CD1 TRP A 11 13.120 1.232 -3.861 1.00 0.00 C ATOM 159 CD2 TRP A 11 11.084 2.154 -3.985 1.00 0.00 C ATOM 160 NE1 TRP A 11 13.204 2.325 -4.689 1.00 0.00 N ATOM 161 CE2 TRP A 11 11.967 2.907 -4.781 1.00 0.00 C ATOM 162 CE3 TRP A 11 9.745 2.544 -3.908 1.00 0.00 C ATOM 163 CZ2 TRP A 11 11.551 4.029 -5.495 1.00 0.00 C ATOM 164 CZ3 TRP A 11 9.333 3.657 -4.616 1.00 0.00 C ATOM 165 CH2 TRP A 11 10.234 4.388 -5.401 1.00 0.00 C ATOM 0 H TRP A 11 12.869 -0.070 -0.549 1.00 0.00 H new ATOM 0 HA TRP A 11 10.685 1.612 -1.195 1.00 0.00 H new ATOM 0 HB2 TRP A 11 12.081 -0.752 -2.372 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.450 -0.448 -2.935 1.00 0.00 H new ATOM 0 HD1 TRP A 11 13.945 0.584 -3.606 1.00 0.00 H new ATOM 0 HE1 TRP A 11 14.049 2.650 -5.159 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.044 1.985 -3.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 12.243 4.595 -6.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.300 3.968 -4.563 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.882 5.253 -5.943 1.00 0.00 H new ATOM 176 N HIS A 12 9.972 -1.370 0.000 1.00 0.00 N ATOM 177 CA HIS A 12 8.899 -2.178 0.564 1.00 0.00 C ATOM 178 C HIS A 12 8.315 -1.511 1.803 1.00 0.00 C ATOM 179 O HIS A 12 7.102 -1.522 2.014 1.00 0.00 O ATOM 180 CB HIS A 12 9.410 -3.576 0.914 1.00 0.00 C ATOM 181 CG HIS A 12 9.619 -4.450 -0.282 1.00 0.00 C ATOM 182 ND1 HIS A 12 10.056 -3.988 -1.503 1.00 0.00 N ATOM 183 CD2 HIS A 12 9.439 -5.787 -0.430 1.00 0.00 C ATOM 184 CE1 HIS A 12 10.126 -5.034 -2.337 1.00 0.00 C ATOM 185 NE2 HIS A 12 9.762 -6.150 -1.735 1.00 0.00 N ATOM 0 H HIS A 12 10.900 -1.787 0.077 1.00 0.00 H new ATOM 0 HA HIS A 12 8.113 -2.267 -0.185 1.00 0.00 H new ATOM 0 HB2 HIS A 12 10.351 -3.485 1.457 1.00 0.00 H new ATOM 0 HB3 HIS A 12 8.699 -4.057 1.586 1.00 0.00 H new ATOM 0 HD2 HIS A 12 9.099 -6.462 0.342 1.00 0.00 H new ATOM 0 HE1 HIS A 12 10.440 -4.972 -3.369 1.00 0.00 H new ATOM 0 HE2 HIS A 12 9.725 -7.085 -2.141 1.00 0.00 H new ATOM 193 N ASP A 13 9.189 -0.930 2.620 1.00 0.00 N ATOM 194 CA ASP A 13 8.764 -0.262 3.842 1.00 0.00 C ATOM 195 C ASP A 13 7.941 0.984 3.527 1.00 0.00 C ATOM 196 O ASP A 13 6.924 1.238 4.168 1.00 0.00 O ATOM 197 CB ASP A 13 9.979 0.115 4.690 1.00 0.00 C ATOM 198 CG ASP A 13 9.589 0.798 5.986 1.00 0.00 C ATOM 199 OD1 ASP A 13 9.530 2.046 6.005 1.00 0.00 O ATOM 200 OD2 ASP A 13 9.341 0.086 6.981 1.00 0.00 O ATOM 0 H ASP A 13 10.196 -0.909 2.456 1.00 0.00 H new ATOM 0 HA ASP A 13 8.137 -0.954 4.404 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.555 -0.783 4.915 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.629 0.775 4.116 1.00 0.00 H new ATOM 205 N LEU A 14 8.387 1.761 2.541 1.00 0.00 N ATOM 206 CA LEU A 14 7.672 2.971 2.149 1.00 0.00 C ATOM 207 C LEU A 14 6.399 2.618 1.394 1.00 0.00 C ATOM 208 O LEU A 14 5.412 3.346 1.453 1.00 0.00 O ATOM 209 CB LEU A 14 8.564 3.897 1.311 1.00 0.00 C ATOM 210 CG LEU A 14 8.797 3.479 -0.141 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.683 4.007 -1.031 1.00 0.00 C ATOM 212 CD2 LEU A 14 10.150 3.986 -0.622 1.00 0.00 C ATOM 0 H LEU A 14 9.234 1.575 2.004 1.00 0.00 H new ATOM 0 HA LEU A 14 7.397 3.508 3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.122 4.893 1.314 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.533 3.977 1.804 1.00 0.00 H new ATOM 0 HG LEU A 14 8.793 2.390 -0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.864 3.701 -2.061 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.727 3.604 -0.695 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.658 5.095 -0.975 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.305 3.682 -1.657 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.176 5.074 -0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.939 3.565 0.002 1.00 0.00 H new ATOM 224 N ALA A 15 6.434 1.496 0.685 1.00 0.00 N ATOM 225 CA ALA A 15 5.285 1.039 -0.086 1.00 0.00 C ATOM 226 C ALA A 15 4.153 0.573 0.822 1.00 0.00 C ATOM 227 O ALA A 15 2.982 0.739 0.494 1.00 0.00 O ATOM 228 CB ALA A 15 5.690 -0.078 -1.036 1.00 0.00 C ATOM 0 H ALA A 15 7.248 0.885 0.628 1.00 0.00 H new ATOM 0 HA ALA A 15 4.922 1.885 -0.669 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.819 -0.407 -1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.454 0.287 -1.723 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.088 -0.916 -0.464 1.00 0.00 H new ATOM 234 N ALA A 16 4.510 -0.021 1.958 1.00 0.00 N ATOM 235 CA ALA A 16 3.519 -0.524 2.906 1.00 0.00 C ATOM 236 C ALA A 16 2.415 0.508 3.179 1.00 0.00 C ATOM 237 O ALA A 16 1.235 0.211 2.988 1.00 0.00 O ATOM 238 CB ALA A 16 4.194 -0.965 4.200 1.00 0.00 C ATOM 0 H ALA A 16 5.478 -0.166 2.245 1.00 0.00 H new ATOM 0 HA ALA A 16 3.039 -1.392 2.455 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.441 -1.337 4.895 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.911 -1.757 3.985 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.713 -0.117 4.647 1.00 0.00 H new ATOM 244 N PRO A 17 2.769 1.736 3.624 1.00 0.00 N ATOM 245 CA PRO A 17 1.777 2.784 3.900 1.00 0.00 C ATOM 246 C PRO A 17 1.161 3.353 2.626 1.00 0.00 C ATOM 247 O PRO A 17 0.049 3.882 2.645 1.00 0.00 O ATOM 248 CB PRO A 17 2.591 3.859 4.621 1.00 0.00 C ATOM 249 CG PRO A 17 3.985 3.670 4.143 1.00 0.00 C ATOM 250 CD PRO A 17 4.145 2.196 3.906 1.00 0.00 C ATOM 0 HA PRO A 17 0.935 2.404 4.478 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.224 4.858 4.384 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.526 3.744 5.703 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.163 4.234 3.227 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.703 4.027 4.882 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.814 1.995 3.069 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.565 1.693 4.777 1.00 0.00 H new ATOM 258 N VAL A 18 1.890 3.242 1.519 1.00 0.00 N ATOM 259 CA VAL A 18 1.415 3.745 0.234 1.00 0.00 C ATOM 260 C VAL A 18 0.254 2.900 -0.282 1.00 0.00 C ATOM 261 O VAL A 18 -0.781 3.426 -0.690 1.00 0.00 O ATOM 262 CB VAL A 18 2.549 3.752 -0.815 1.00 0.00 C ATOM 263 CG1 VAL A 18 2.016 4.138 -2.186 1.00 0.00 C ATOM 264 CG2 VAL A 18 3.665 4.695 -0.389 1.00 0.00 C ATOM 0 H VAL A 18 2.812 2.808 1.486 1.00 0.00 H new ATOM 0 HA VAL A 18 1.073 4.768 0.390 1.00 0.00 H new ATOM 0 HB VAL A 18 2.957 2.743 -0.882 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.833 4.136 -2.908 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.256 3.421 -2.496 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.577 5.134 -2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.455 4.687 -1.140 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.269 5.706 -0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.071 4.369 0.568 1.00 0.00 H new ATOM 274 N ILE A 19 0.444 1.587 -0.259 1.00 0.00 N ATOM 275 CA ILE A 19 -0.570 0.648 -0.716 1.00 0.00 C ATOM 276 C ILE A 19 -1.752 0.600 0.247 1.00 0.00 C ATOM 277 O ILE A 19 -2.902 0.488 -0.174 1.00 0.00 O ATOM 278 CB ILE A 19 0.020 -0.767 -0.861 1.00 0.00 C ATOM 279 CG1 ILE A 19 1.267 -0.729 -1.747 1.00 0.00 C ATOM 280 CG2 ILE A 19 -1.018 -1.720 -1.435 1.00 0.00 C ATOM 281 CD1 ILE A 19 2.184 -1.917 -1.553 1.00 0.00 C ATOM 0 H ILE A 19 1.301 1.146 0.075 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.918 0.997 -1.688 1.00 0.00 H new ATOM 0 HB ILE A 19 0.307 -1.130 0.126 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.959 -0.685 -2.792 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.822 0.186 -1.540 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.584 -2.715 -1.531 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.880 -1.762 -0.770 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.334 -1.366 -2.416 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.046 -1.823 -2.213 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.522 -1.951 -0.517 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.645 -2.835 -1.789 1.00 0.00 H new ATOM 293 N ALA A 20 -1.457 0.682 1.541 1.00 0.00 N ATOM 294 CA ALA A 20 -2.491 0.641 2.570 1.00 0.00 C ATOM 295 C ALA A 20 -3.459 1.812 2.437 1.00 0.00 C ATOM 296 O ALA A 20 -4.670 1.645 2.586 1.00 0.00 O ATOM 297 CB ALA A 20 -1.857 0.634 3.953 1.00 0.00 C ATOM 0 H ALA A 20 -0.508 0.777 1.903 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.061 -0.278 2.434 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.639 0.603 4.712 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.217 -0.243 4.056 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.260 1.536 4.084 1.00 0.00 H new ATOM 303 N GLY A 21 -2.922 2.997 2.161 1.00 0.00 N ATOM 304 CA GLY A 21 -3.761 4.174 2.017 1.00 0.00 C ATOM 305 C GLY A 21 -4.712 4.063 0.842 1.00 0.00 C ATOM 306 O GLY A 21 -5.899 4.366 0.963 1.00 0.00 O ATOM 0 H GLY A 21 -1.924 3.163 2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.334 4.323 2.932 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.130 5.054 1.889 1.00 0.00 H new