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= -0.791 K(o=-0.79,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.467 0.708 1.638 1.00 0.00 N ATOM 35 CA PHE A 3 -22.230 1.402 1.968 1.00 0.00 C ATOM 36 C PHE A 3 -21.216 0.431 2.559 1.00 0.00 C ATOM 37 O PHE A 3 -20.011 0.576 2.355 1.00 0.00 O ATOM 38 CB PHE A 3 -22.503 2.539 2.952 1.00 0.00 C ATOM 39 CG PHE A 3 -21.507 3.656 2.854 1.00 0.00 C ATOM 40 CD1 PHE A 3 -20.635 3.923 3.896 1.00 0.00 C ATOM 41 CD2 PHE A 3 -21.443 4.436 1.712 1.00 0.00 C ATOM 42 CE1 PHE A 3 -19.716 4.950 3.800 1.00 0.00 C ATOM 43 CE2 PHE A 3 -20.527 5.464 1.610 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.661 5.722 2.655 1.00 0.00 C ATOM 0 HA PHE A 3 -21.817 1.823 1.051 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.502 2.935 2.772 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.496 2.142 3.967 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -20.674 3.322 4.793 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -22.117 4.238 0.892 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -19.041 5.149 4.619 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -20.488 6.066 0.714 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.943 6.525 2.577 1.00 0.00 H new ATOM 54 N ALA A 4 -21.715 -0.557 3.296 1.00 0.00 N ATOM 55 CA ALA A 4 -20.857 -1.558 3.915 1.00 0.00 C ATOM 56 C ALA A 4 -20.217 -2.451 2.860 1.00 0.00 C ATOM 57 O ALA A 4 -19.043 -2.809 2.964 1.00 0.00 O ATOM 58 CB ALA A 4 -21.652 -2.394 4.907 1.00 0.00 C ATOM 0 H ALA A 4 -22.710 -0.685 3.478 1.00 0.00 H new ATOM 0 HA ALA A 4 -20.061 -1.042 4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -20.998 -3.138 5.362 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -22.061 -1.747 5.683 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.468 -2.897 4.388 1.00 0.00 H new ATOM 64 N GLU A 5 -20.996 -2.809 1.842 1.00 0.00 N ATOM 65 CA GLU A 5 -20.500 -3.657 0.765 1.00 0.00 C ATOM 66 C GLU A 5 -19.490 -2.903 -0.092 1.00 0.00 C ATOM 67 O GLU A 5 -18.502 -3.477 -0.551 1.00 0.00 O ATOM 68 CB GLU A 5 -21.657 -4.160 -0.100 1.00 0.00 C ATOM 69 CG GLU A 5 -22.574 -5.134 0.621 1.00 0.00 C ATOM 70 CD GLU A 5 -21.846 -6.376 1.098 1.00 0.00 C ATOM 71 OE1 GLU A 5 -21.405 -6.393 2.266 1.00 0.00 O ATOM 72 OE2 GLU A 5 -21.717 -7.330 0.303 1.00 0.00 O ATOM 0 H GLU A 5 -21.971 -2.525 1.742 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.001 -4.517 1.212 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.243 -3.307 -0.441 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.252 -4.644 -0.989 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -23.030 -4.634 1.476 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.385 -5.426 -0.047 1.00 0.00 H new ATOM 79 N LEU A 6 -19.744 -1.616 -0.309 1.00 0.00 N ATOM 80 CA LEU A 6 -18.842 -0.791 -1.101 1.00 0.00 C ATOM 81 C LEU A 6 -17.705 -0.273 -0.231 1.00 0.00 C ATOM 82 O LEU A 6 -16.699 0.217 -0.736 1.00 0.00 O ATOM 83 CB LEU A 6 -19.598 0.386 -1.725 1.00 0.00 C ATOM 84 CG LEU A 6 -18.892 1.064 -2.904 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.905 1.492 -3.952 1.00 0.00 C ATOM 86 CD2 LEU A 6 -18.086 2.265 -2.431 1.00 0.00 C ATOM 0 H LEU A 6 -20.563 -1.125 0.051 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.428 -1.404 -1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.573 0.034 -2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.777 1.133 -0.952 1.00 0.00 H new ATOM 0 HG LEU A 6 -18.207 0.344 -3.351 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -19.388 1.972 -4.783 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.443 0.617 -4.316 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.611 2.195 -3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.593 2.731 -3.284 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.752 2.987 -1.958 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.335 1.939 -1.712 1.00 0.00 H new ATOM 98 N GLY A 7 -17.866 -0.404 1.081 1.00 0.00 N ATOM 99 CA GLY A 7 -16.847 0.059 2.002 1.00 0.00 C ATOM 100 C GLY A 7 -15.592 -0.785 1.952 1.00 0.00 C ATOM 101 O GLY A 7 -14.483 -0.255 1.955 1.00 0.00 O ATOM 0 H GLY A 7 -18.685 -0.823 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.594 1.093 1.769 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.247 0.049 3.016 1.00 0.00 H new ATOM 105 N MET A 8 -15.765 -2.101 1.905 1.00 0.00 N ATOM 106 CA MET A 8 -14.631 -3.017 1.856 1.00 0.00 C ATOM 107 C MET A 8 -13.942 -2.958 0.499 1.00 0.00 C ATOM 108 O MET A 8 -12.718 -2.894 0.420 1.00 0.00 O ATOM 109 CB MET A 8 -15.089 -4.446 2.151 1.00 0.00 C ATOM 110 CG MET A 8 -15.701 -4.612 3.531 1.00 0.00 C ATOM 111 SD MET A 8 -14.566 -4.147 4.851 1.00 0.00 S ATOM 112 CE MET A 8 -15.616 -4.346 6.287 1.00 0.00 C ATOM 0 H MET A 8 -16.677 -2.557 1.900 1.00 0.00 H new ATOM 0 HA MET A 8 -13.915 -2.710 2.618 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.819 -4.748 1.400 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.237 -5.119 2.056 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.603 -4.003 3.600 1.00 0.00 H new ATOM 0 HG3 MET A 8 -16.006 -5.650 3.667 1.00 0.00 H new ATOM 0 HE1 MET A 8 -15.054 -4.094 7.186 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.479 -3.685 6.201 1.00 0.00 H new ATOM 0 HE3 MET A 8 -15.956 -5.380 6.349 1.00 0.00 H new ATOM 122 N ALA A 9 -14.733 -2.982 -0.566 1.00 0.00 N ATOM 123 CA ALA A 9 -14.193 -2.928 -1.918 1.00 0.00 C ATOM 124 C ALA A 9 -13.456 -1.614 -2.161 1.00 0.00 C ATOM 125 O ALA A 9 -12.378 -1.596 -2.755 1.00 0.00 O ATOM 126 CB ALA A 9 -15.308 -3.108 -2.937 1.00 0.00 C ATOM 0 H ALA A 9 -15.750 -3.038 -0.520 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.477 -3.742 -2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.891 -3.066 -3.943 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.789 -4.074 -2.784 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -16.044 -2.313 -2.815 1.00 0.00 H new ATOM 132 N PHE A 10 -14.047 -0.517 -1.698 1.00 0.00 N ATOM 133 CA PHE A 10 -13.453 0.808 -1.861 1.00 0.00 C ATOM 134 C PHE A 10 -12.198 0.960 -1.003 1.00 0.00 C ATOM 135 O PHE A 10 -11.184 1.479 -1.466 1.00 0.00 O ATOM 136 CB PHE A 10 -14.481 1.890 -1.510 1.00 0.00 C ATOM 137 CG PHE A 10 -13.901 3.264 -1.323 1.00 0.00 C ATOM 138 CD1 PHE A 10 -14.186 3.992 -0.179 1.00 0.00 C ATOM 139 CD2 PHE A 10 -13.075 3.828 -2.283 1.00 0.00 C ATOM 140 CE1 PHE A 10 -13.660 5.256 0.005 1.00 0.00 C ATOM 141 CE2 PHE A 10 -12.546 5.093 -2.105 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.839 5.807 -0.959 1.00 0.00 C ATOM 0 H PHE A 10 -14.940 -0.518 -1.205 1.00 0.00 H new ATOM 0 HA PHE A 10 -13.158 0.925 -2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -15.231 1.931 -2.300 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.997 1.600 -0.595 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -14.827 3.566 0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -12.842 3.273 -3.180 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.891 5.812 0.901 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.905 5.522 -2.861 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.426 6.795 -0.817 1.00 0.00 H new ATOM 152 N TRP A 11 -12.271 0.512 0.248 1.00 0.00 N ATOM 153 CA TRP A 11 -11.130 0.605 1.153 1.00 0.00 C ATOM 154 C TRP A 11 -9.970 -0.252 0.659 1.00 0.00 C ATOM 155 O TRP A 11 -8.815 0.169 0.701 1.00 0.00 O ATOM 156 CB TRP A 11 -11.525 0.188 2.570 1.00 0.00 C ATOM 157 CG TRP A 11 -11.892 1.348 3.445 1.00 0.00 C ATOM 158 CD1 TRP A 11 -13.124 1.633 3.963 1.00 0.00 C ATOM 159 CD2 TRP A 11 -11.015 2.384 3.901 1.00 0.00 C ATOM 160 NE1 TRP A 11 -13.064 2.780 4.716 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.781 3.261 4.693 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.656 2.654 3.717 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.231 4.387 5.299 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -9.112 3.772 4.318 1.00 0.00 C ATOM 165 CH2 TRP A 11 -9.898 4.627 5.102 1.00 0.00 C ATOM 0 H TRP A 11 -13.102 0.084 0.655 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.807 1.646 1.173 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.368 -0.501 2.518 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.698 -0.356 3.026 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -14.014 1.043 3.804 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -13.847 3.205 5.212 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -9.042 2.000 3.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -11.835 5.048 5.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -8.063 3.991 4.181 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.443 5.493 5.560 1.00 0.00 H new ATOM 176 N HIS A 12 -10.285 -1.454 0.193 1.00 0.00 N ATOM 177 CA HIS A 12 -9.268 -2.368 -0.314 1.00 0.00 C ATOM 178 C HIS A 12 -8.662 -1.841 -1.612 1.00 0.00 C ATOM 179 O HIS A 12 -7.454 -1.936 -1.828 1.00 0.00 O ATOM 180 CB HIS A 12 -9.866 -3.758 -0.541 1.00 0.00 C ATOM 181 CG HIS A 12 -10.246 -4.461 0.726 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.580 -3.811 1.893 1.00 0.00 N ATOM 183 CD2 HIS A 12 -10.349 -5.788 0.993 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.870 -4.742 2.813 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.745 -5.958 2.317 1.00 0.00 N ATOM 0 H HIS A 12 -11.237 -1.819 0.155 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.476 -2.441 0.432 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.748 -3.666 -1.174 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.146 -4.370 -1.084 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.155 -6.585 0.290 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.167 -4.525 3.828 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.905 -6.840 2.803 1.00 0.00 H new ATOM 193 N ASP A 13 -9.512 -1.286 -2.472 1.00 0.00 N ATOM 194 CA ASP A 13 -9.065 -0.749 -3.751 1.00 0.00 C ATOM 195 C ASP A 13 -8.166 0.467 -3.554 1.00 0.00 C ATOM 196 O ASP A 13 -7.146 0.607 -4.227 1.00 0.00 O ATOM 197 CB ASP A 13 -10.269 -0.372 -4.617 1.00 0.00 C ATOM 198 CG ASP A 13 -9.862 0.076 -6.006 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.789 -0.784 -6.909 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.616 1.286 -6.192 1.00 0.00 O ATOM 0 H ASP A 13 -10.514 -1.197 -2.305 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.487 -1.523 -4.256 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.939 -1.228 -4.696 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.828 0.427 -4.130 1.00 0.00 H new ATOM 205 N LEU A 14 -8.550 1.349 -2.634 1.00 0.00 N ATOM 206 CA LEU A 14 -7.763 2.546 -2.354 1.00 0.00 C ATOM 207 C LEU A 14 -6.499 2.190 -1.586 1.00 0.00 C ATOM 208 O LEU A 14 -5.475 2.856 -1.718 1.00 0.00 O ATOM 209 CB LEU A 14 -8.592 3.584 -1.587 1.00 0.00 C ATOM 210 CG LEU A 14 -8.780 3.327 -0.091 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.612 3.900 0.696 1.00 0.00 C ATOM 212 CD2 LEU A 14 -10.091 3.933 0.385 1.00 0.00 C ATOM 0 H LEU A 14 -9.397 1.258 -2.073 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.472 2.988 -3.307 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.120 4.559 -1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.577 3.646 -2.050 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.813 2.251 0.077 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.761 3.709 1.759 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.686 3.428 0.369 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.551 4.975 0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.213 3.743 1.451 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.081 5.008 0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.920 3.482 -0.161 1.00 0.00 H new ATOM 224 N ALA A 15 -6.580 1.136 -0.782 1.00 0.00 N ATOM 225 CA ALA A 15 -5.445 0.692 0.016 1.00 0.00 C ATOM 226 C ALA A 15 -4.350 0.088 -0.855 1.00 0.00 C ATOM 227 O ALA A 15 -3.168 0.228 -0.556 1.00 0.00 O ATOM 228 CB ALA A 15 -5.895 -0.310 1.068 1.00 0.00 C ATOM 0 H ALA A 15 -7.422 0.572 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.029 1.567 0.515 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.035 -0.632 1.655 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.629 0.157 1.725 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.344 -1.174 0.579 1.00 0.00 H new ATOM 234 N ALA A 16 -4.749 -0.592 -1.927 1.00 0.00 N ATOM 235 CA ALA A 16 -3.793 -1.228 -2.831 1.00 0.00 C ATOM 236 C ALA A 16 -2.648 -0.277 -3.211 1.00 0.00 C ATOM 237 O ALA A 16 -1.481 -0.610 -3.007 1.00 0.00 O ATOM 238 CB ALA A 16 -4.506 -1.760 -4.069 1.00 0.00 C ATOM 0 H ALA A 16 -5.726 -0.717 -2.191 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.343 -2.070 -2.305 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.781 -2.231 -4.733 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.255 -2.494 -3.771 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.993 -0.936 -4.590 1.00 0.00 H new ATOM 244 N PRO A 17 -2.952 0.919 -3.765 1.00 0.00 N ATOM 245 CA PRO A 17 -1.917 1.889 -4.147 1.00 0.00 C ATOM 246 C PRO A 17 -1.253 2.543 -2.936 1.00 0.00 C ATOM 247 O PRO A 17 -0.108 2.990 -3.010 1.00 0.00 O ATOM 248 CB PRO A 17 -2.691 2.934 -4.953 1.00 0.00 C ATOM 249 CG PRO A 17 -4.088 2.851 -4.452 1.00 0.00 C ATOM 250 CD PRO A 17 -4.309 1.413 -4.078 1.00 0.00 C ATOM 0 HA PRO A 17 -1.104 1.417 -4.698 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.278 3.932 -4.805 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.642 2.724 -6.021 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.234 3.505 -3.592 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.796 3.168 -5.217 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.976 1.320 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.761 0.852 -4.896 1.00 0.00 H new ATOM 258 N VAL A 18 -1.980 2.595 -1.823 1.00 0.00 N ATOM 259 CA VAL A 18 -1.467 3.197 -0.594 1.00 0.00 C ATOM 260 C VAL A 18 -0.364 2.342 0.025 1.00 0.00 C ATOM 261 O VAL A 18 0.693 2.849 0.404 1.00 0.00 O ATOM 262 CB VAL A 18 -2.595 3.393 0.441 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.034 3.858 1.777 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.632 4.381 -0.077 1.00 0.00 C ATOM 0 H VAL A 18 -2.928 2.227 -1.746 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.054 4.169 -0.864 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.082 2.430 0.596 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.849 3.989 2.488 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.336 3.112 2.158 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.514 4.807 1.643 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.419 4.506 0.667 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.155 5.343 -0.266 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.065 4.002 -1.003 1.00 0.00 H new ATOM 274 N ILE A 19 -0.624 1.044 0.128 1.00 0.00 N ATOM 275 CA ILE A 19 0.329 0.106 0.707 1.00 0.00 C ATOM 276 C ILE A 19 1.536 -0.092 -0.203 1.00 0.00 C ATOM 277 O ILE A 19 2.676 -0.113 0.260 1.00 0.00 O ATOM 278 CB ILE A 19 -0.332 -1.261 0.972 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.612 -1.080 1.790 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.636 -2.188 1.693 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.575 -2.241 1.670 1.00 0.00 C ATOM 0 H ILE A 19 -1.495 0.615 -0.185 1.00 0.00 H new ATOM 0 HA ILE A 19 0.663 0.535 1.652 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.593 -1.714 0.015 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.347 -0.945 2.839 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.114 -0.168 1.468 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.154 -3.149 1.873 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.524 -2.337 1.078 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.925 -1.743 2.645 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.459 -2.044 2.276 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.869 -2.363 0.628 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.091 -3.153 2.020 1.00 0.00 H new ATOM 293 N ALA A 20 1.277 -0.240 -1.499 1.00 0.00 N ATOM 294 CA ALA A 20 2.341 -0.441 -2.476 1.00 0.00 C ATOM 295 C ALA A 20 3.335 0.715 -2.454 1.00 0.00 C ATOM 296 O ALA A 20 4.538 0.515 -2.627 1.00 0.00 O ATOM 297 CB ALA A 20 1.753 -0.612 -3.869 1.00 0.00 C ATOM 0 H ALA A 20 0.338 -0.224 -1.897 1.00 0.00 H new ATOM 0 HA ALA A 20 2.879 -1.350 -2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.558 -0.761 -4.588 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.091 -1.478 -3.881 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.188 0.280 -4.137 1.00 0.00 H new ATOM 303 N GLY A 21 2.827 1.926 -2.239 1.00 0.00 N ATOM 304 CA GLY A 21 3.688 3.093 -2.194 1.00 0.00 C ATOM 305 C GLY A 21 4.643 3.055 -1.018 1.00 0.00 C ATOM 306 O GLY A 21 5.831 3.344 -1.163 1.00 0.00 O ATOM 0 H GLY A 21 1.836 2.119 -2.095 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.258 3.158 -3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.075 3.992 -2.133 1.00 0.00 H new