USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 160 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 7 ASN : amide:sc= -0.0826 K(o=-0.083,f=-2.3!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -150:sc= -0.285 (180deg=-3.54!) USER MOD Single : A 17 LYS NZ :NH3+ -143:sc= 0.315! (180deg=-1.26!) USER MOD ----------------------------------------------------------------- ATOM 42 N PRO A 3 5.675 0.915 0.005 1.00 0.00 N ATOM 43 CA PRO A 3 5.415 0.848 1.473 1.00 0.00 C ATOM 44 C PRO A 3 6.670 1.179 2.282 1.00 0.00 C ATOM 45 O PRO A 3 7.796 1.006 1.811 1.00 0.00 O ATOM 46 CB PRO A 3 4.960 -0.594 1.734 1.00 0.00 C ATOM 47 CG PRO A 3 5.154 -1.357 0.461 1.00 0.00 C ATOM 48 CD PRO A 3 5.349 -0.349 -0.676 1.00 0.00 C ATOM 0 HA PRO A 3 4.665 1.577 1.779 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.540 -1.040 2.542 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.914 -0.618 2.041 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.020 -2.014 0.540 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.290 -1.991 0.263 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.151 -0.657 -1.347 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.447 -0.253 -1.281 1.00 0.00 H new ATOM 56 N ILE A 4 6.466 1.664 3.497 1.00 0.00 N ATOM 57 CA ILE A 4 7.577 2.039 4.368 1.00 0.00 C ATOM 58 C ILE A 4 8.568 0.894 4.540 1.00 0.00 C ATOM 59 O ILE A 4 9.748 1.118 4.817 1.00 0.00 O ATOM 60 CB ILE A 4 7.040 2.467 5.736 1.00 0.00 C ATOM 61 CG1 ILE A 4 5.713 3.218 5.565 1.00 0.00 C ATOM 62 CG2 ILE A 4 8.055 3.388 6.412 1.00 0.00 C ATOM 63 CD1 ILE A 4 5.881 4.357 4.554 1.00 0.00 C ATOM 0 H ILE A 4 5.543 1.808 3.905 1.00 0.00 H new ATOM 0 HA ILE A 4 8.103 2.871 3.900 1.00 0.00 H new ATOM 0 HB ILE A 4 6.876 1.581 6.350 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.938 2.531 5.225 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.386 3.618 6.525 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.675 3.695 7.387 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.999 2.858 6.541 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.216 4.270 5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.934 4.884 4.439 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.642 5.051 4.911 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.187 3.947 3.592 1.00 0.00 H new ATOM 75 N ILE A 5 8.098 -0.328 4.378 1.00 0.00 N ATOM 76 CA ILE A 5 8.973 -1.486 4.530 1.00 0.00 C ATOM 77 C ILE A 5 10.036 -1.497 3.438 1.00 0.00 C ATOM 78 O ILE A 5 11.163 -1.949 3.662 1.00 0.00 O ATOM 79 CB ILE A 5 8.165 -2.790 4.458 1.00 0.00 C ATOM 80 CG1 ILE A 5 6.851 -2.638 5.239 1.00 0.00 C ATOM 81 CG2 ILE A 5 8.985 -3.939 5.066 1.00 0.00 C ATOM 82 CD1 ILE A 5 7.156 -2.310 6.700 1.00 0.00 C ATOM 0 H ILE A 5 7.130 -0.548 4.144 1.00 0.00 H new ATOM 0 HA ILE A 5 9.454 -1.415 5.505 1.00 0.00 H new ATOM 0 HB ILE A 5 7.941 -3.010 3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.244 -1.848 4.798 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.271 -3.559 5.176 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.410 -4.864 5.014 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.914 -4.058 4.508 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.213 -3.712 6.107 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.222 -2.203 7.251 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.746 -3.115 7.138 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.718 -1.378 6.754 1.00 0.00 H new ATOM 94 N ILE A 6 9.680 -1.013 2.255 1.00 0.00 N ATOM 95 CA ILE A 6 10.620 -1.000 1.149 1.00 0.00 C ATOM 96 C ILE A 6 11.720 0.021 1.396 1.00 0.00 C ATOM 97 O ILE A 6 12.825 -0.106 0.868 1.00 0.00 O ATOM 98 CB ILE A 6 9.897 -0.706 -0.170 1.00 0.00 C ATOM 99 CG1 ILE A 6 8.484 -1.304 -0.148 1.00 0.00 C ATOM 100 CG2 ILE A 6 10.675 -1.331 -1.327 1.00 0.00 C ATOM 101 CD1 ILE A 6 8.507 -2.705 0.481 1.00 0.00 C ATOM 0 H ILE A 6 8.759 -0.630 2.041 1.00 0.00 H new ATOM 0 HA ILE A 6 11.078 -1.987 1.075 1.00 0.00 H new ATOM 0 HB ILE A 6 9.831 0.374 -0.298 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.816 -0.655 0.418 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.090 -1.360 -1.163 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.161 -1.122 -2.266 1.00 0.00 H new ATOM 0 HG22 ILE A 6 11.679 -0.908 -1.361 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.740 -2.409 -1.181 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.498 -3.117 0.490 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.159 -3.355 -0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.881 -2.639 1.503 1.00 0.00 H new ATOM 113 N ASN A 7 11.422 1.016 2.219 1.00 0.00 N ATOM 114 CA ASN A 7 12.414 2.043 2.539 1.00 0.00 C ATOM 115 C ASN A 7 13.646 1.380 3.131 1.00 0.00 C ATOM 116 O ASN A 7 14.778 1.708 2.781 1.00 0.00 O ATOM 117 CB ASN A 7 11.854 3.051 3.552 1.00 0.00 C ATOM 118 CG ASN A 7 10.948 4.070 2.863 1.00 0.00 C ATOM 119 OD1 ASN A 7 10.950 4.175 1.639 1.00 0.00 O ATOM 120 ND2 ASN A 7 10.172 4.830 3.581 1.00 0.00 N ATOM 0 H ASN A 7 10.517 1.137 2.673 1.00 0.00 H new ATOM 0 HA ASN A 7 12.670 2.574 1.622 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.294 2.524 4.324 1.00 0.00 H new ATOM 0 HB3 ASN A 7 12.675 3.567 4.050 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.565 5.513 3.127 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.171 4.742 4.597 1.00 0.00 H new ATOM 127 N LEU A 8 13.409 0.429 4.020 1.00 0.00 N ATOM 128 CA LEU A 8 14.494 -0.301 4.655 1.00 0.00 C ATOM 129 C LEU A 8 15.386 -0.904 3.586 1.00 0.00 C ATOM 130 O LEU A 8 16.606 -0.726 3.584 1.00 0.00 O ATOM 131 CB LEU A 8 13.923 -1.437 5.501 1.00 0.00 C ATOM 132 CG LEU A 8 13.259 -0.911 6.778 1.00 0.00 C ATOM 133 CD1 LEU A 8 12.274 0.221 6.455 1.00 0.00 C ATOM 134 CD2 LEU A 8 12.490 -2.063 7.426 1.00 0.00 C ATOM 0 H LEU A 8 12.476 0.145 4.318 1.00 0.00 H new ATOM 0 HA LEU A 8 15.064 0.383 5.284 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.194 -1.997 4.915 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.721 -2.131 5.765 1.00 0.00 H new ATOM 0 HG LEU A 8 14.027 -0.523 7.447 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.815 0.578 7.377 1.00 0.00 H new ATOM 0 HD12 LEU A 8 12.807 1.041 5.974 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.499 -0.151 5.785 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.008 -1.711 8.338 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.732 -2.430 6.734 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.181 -2.871 7.669 1.00 0.00 H new ATOM 146 N LYS A 9 14.745 -1.617 2.672 1.00 0.00 N ATOM 147 CA LYS A 9 15.452 -2.260 1.578 1.00 0.00 C ATOM 148 C LYS A 9 16.059 -1.192 0.688 1.00 0.00 C ATOM 149 O LYS A 9 17.216 -1.289 0.262 1.00 0.00 O ATOM 150 CB LYS A 9 14.490 -3.136 0.761 1.00 0.00 C ATOM 151 CG LYS A 9 13.379 -3.707 1.657 1.00 0.00 C ATOM 152 CD LYS A 9 13.984 -4.487 2.834 1.00 0.00 C ATOM 153 CE LYS A 9 12.940 -4.609 3.951 1.00 0.00 C ATOM 154 NZ LYS A 9 12.953 -5.991 4.497 1.00 0.00 N1+ ATOM 0 H LYS A 9 13.736 -1.764 2.667 1.00 0.00 H new ATOM 0 HA LYS A 9 16.239 -2.897 1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.049 -2.547 -0.043 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.042 -3.952 0.293 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.754 -2.897 2.033 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.733 -4.362 1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.299 -5.477 2.505 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.873 -3.976 3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.155 -3.892 4.743 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.949 -4.369 3.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.245 -6.072 5.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.728 -6.666 3.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.896 -6.204 4.881 1.00 0.00 H new ATOM 168 N ALA A 10 15.270 -0.160 0.435 1.00 0.00 N ATOM 169 CA ALA A 10 15.713 0.953 -0.379 1.00 0.00 C ATOM 170 C ALA A 10 16.966 1.569 0.232 1.00 0.00 C ATOM 171 O ALA A 10 17.962 1.799 -0.456 1.00 0.00 O ATOM 172 CB ALA A 10 14.601 1.999 -0.448 1.00 0.00 C ATOM 0 H ALA A 10 14.316 -0.073 0.785 1.00 0.00 H new ATOM 0 HA ALA A 10 15.945 0.602 -1.385 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.929 2.839 -1.060 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.710 1.554 -0.891 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.369 2.351 0.557 1.00 0.00 H new ATOM 178 N LEU A 11 16.913 1.805 1.536 1.00 0.00 N ATOM 179 CA LEU A 11 18.054 2.368 2.240 1.00 0.00 C ATOM 180 C LEU A 11 19.217 1.397 2.150 1.00 0.00 C ATOM 181 O LEU A 11 20.343 1.782 1.827 1.00 0.00 O ATOM 182 CB LEU A 11 17.702 2.616 3.710 1.00 0.00 C ATOM 183 CG LEU A 11 18.632 3.692 4.287 1.00 0.00 C ATOM 184 CD1 LEU A 11 18.116 5.083 3.905 1.00 0.00 C ATOM 185 CD2 LEU A 11 18.681 3.570 5.812 1.00 0.00 C ATOM 0 H LEU A 11 16.100 1.617 2.122 1.00 0.00 H new ATOM 0 HA LEU A 11 18.327 3.319 1.782 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.663 2.934 3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.801 1.692 4.279 1.00 0.00 H new ATOM 0 HG LEU A 11 19.633 3.552 3.879 1.00 0.00 H new ATOM 0 HD11 LEU A 11 18.780 5.843 4.317 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.088 5.175 2.819 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.112 5.222 4.307 1.00 0.00 H new ATOM 0 HD21 LEU A 11 19.342 4.336 6.217 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.679 3.703 6.220 1.00 0.00 H new ATOM 0 HD23 LEU A 11 19.057 2.584 6.086 1.00 0.00 H new ATOM 197 N ALA A 12 18.932 0.128 2.416 1.00 0.00 N ATOM 198 CA ALA A 12 19.960 -0.897 2.339 1.00 0.00 C ATOM 199 C ALA A 12 20.553 -0.919 0.936 1.00 0.00 C ATOM 200 O ALA A 12 21.767 -0.974 0.769 1.00 0.00 O ATOM 201 CB ALA A 12 19.369 -2.272 2.667 1.00 0.00 C ATOM 0 H ALA A 12 18.008 -0.211 2.684 1.00 0.00 H new ATOM 0 HA ALA A 12 20.741 -0.668 3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.151 -3.028 2.605 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.956 -2.259 3.676 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.579 -2.508 1.954 1.00 0.00 H new ATOM 207 N ALA A 13 19.689 -0.859 -0.075 1.00 0.00 N ATOM 208 CA ALA A 13 20.161 -0.869 -1.457 1.00 0.00 C ATOM 209 C ALA A 13 21.110 0.298 -1.684 1.00 0.00 C ATOM 210 O ALA A 13 22.086 0.189 -2.432 1.00 0.00 O ATOM 211 CB ALA A 13 18.978 -0.761 -2.427 1.00 0.00 C ATOM 0 H ALA A 13 18.676 -0.804 0.033 1.00 0.00 H new ATOM 0 HA ALA A 13 20.684 -1.808 -1.640 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.347 -0.770 -3.453 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.305 -1.605 -2.276 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.440 0.169 -2.243 1.00 0.00 H new ATOM 217 N LEU A 14 20.820 1.410 -1.030 1.00 0.00 N ATOM 218 CA LEU A 14 21.642 2.597 -1.140 1.00 0.00 C ATOM 219 C LEU A 14 22.886 2.459 -0.269 1.00 0.00 C ATOM 220 O LEU A 14 24.014 2.614 -0.736 1.00 0.00 O ATOM 221 CB LEU A 14 20.821 3.793 -0.658 1.00 0.00 C ATOM 222 CG LEU A 14 21.548 5.103 -0.959 1.00 0.00 C ATOM 223 CD1 LEU A 14 20.557 6.258 -0.830 1.00 0.00 C ATOM 224 CD2 LEU A 14 22.691 5.307 0.040 1.00 0.00 C ATOM 0 H LEU A 14 20.014 1.513 -0.413 1.00 0.00 H new ATOM 0 HA LEU A 14 21.953 2.735 -2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 14 19.846 3.792 -1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 14 20.641 3.709 0.414 1.00 0.00 H new ATOM 0 HG LEU A 14 21.957 5.068 -1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.065 7.199 -1.043 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.741 6.118 -1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.157 6.283 0.184 1.00 0.00 H new ATOM 0 HD21 LEU A 14 23.205 6.243 -0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.287 5.345 1.052 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.395 4.479 -0.039 1.00 0.00 H new ATOM 236 N ALA A 15 22.655 2.186 1.009 1.00 0.00 N ATOM 237 CA ALA A 15 23.737 2.050 1.981 1.00 0.00 C ATOM 238 C ALA A 15 24.720 0.938 1.620 1.00 0.00 C ATOM 239 O ALA A 15 25.929 1.116 1.742 1.00 0.00 O ATOM 240 CB ALA A 15 23.155 1.769 3.368 1.00 0.00 C ATOM 0 H ALA A 15 21.722 2.053 1.400 1.00 0.00 H new ATOM 0 HA ALA A 15 24.286 2.992 1.976 1.00 0.00 H new ATOM 0 HB1 ALA A 15 23.966 1.668 4.089 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.506 2.593 3.664 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.578 0.845 3.340 1.00 0.00 H new ATOM 246 N LYS A 16 24.211 -0.214 1.209 1.00 0.00 N ATOM 247 CA LYS A 16 25.086 -1.342 0.886 1.00 0.00 C ATOM 248 C LYS A 16 26.098 -1.003 -0.203 1.00 0.00 C ATOM 249 O LYS A 16 27.113 -1.686 -0.331 1.00 0.00 O ATOM 250 CB LYS A 16 24.261 -2.568 0.488 1.00 0.00 C ATOM 251 CG LYS A 16 24.039 -3.460 1.718 1.00 0.00 C ATOM 252 CD LYS A 16 23.275 -2.689 2.813 1.00 0.00 C ATOM 253 CE LYS A 16 24.219 -2.222 3.935 1.00 0.00 C ATOM 254 NZ LYS A 16 25.313 -3.210 4.145 1.00 0.00 N1+ ATOM 0 H LYS A 16 23.214 -0.396 1.091 1.00 0.00 H new ATOM 0 HA LYS A 16 25.653 -1.572 1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 16 23.302 -2.255 0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 16 24.776 -3.128 -0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.478 -4.350 1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.999 -3.799 2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 16 22.777 -1.826 2.372 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.496 -3.326 3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 16 24.643 -1.251 3.680 1.00 0.00 H new ATOM 0 HE3 LYS A 16 23.657 -2.092 4.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.614 -3.188 5.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 24.971 -4.163 3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.120 -2.970 3.534 1.00 0.00 H new ATOM 268 N LYS A 17 25.851 0.050 -0.973 1.00 0.00 N ATOM 269 CA LYS A 17 26.795 0.432 -2.015 1.00 0.00 C ATOM 270 C LYS A 17 28.048 0.987 -1.366 1.00 0.00 C ATOM 271 O LYS A 17 29.170 0.647 -1.741 1.00 0.00 O ATOM 272 CB LYS A 17 26.192 1.503 -2.924 1.00 0.00 C ATOM 273 CG LYS A 17 25.319 0.848 -4.003 1.00 0.00 C ATOM 274 CD LYS A 17 24.759 1.932 -4.929 1.00 0.00 C ATOM 275 CE LYS A 17 23.492 2.521 -4.321 1.00 0.00 C ATOM 276 NZ LYS A 17 22.394 1.519 -4.380 1.00 0.00 N1+ ATOM 0 H LYS A 17 25.024 0.643 -0.899 1.00 0.00 H new ATOM 0 HA LYS A 17 27.031 -0.447 -2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 17 25.594 2.198 -2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 17 26.987 2.084 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 17 25.907 0.132 -4.577 1.00 0.00 H new ATOM 0 HG3 LYS A 17 24.504 0.293 -3.540 1.00 0.00 H new ATOM 0 HD2 LYS A 17 25.501 2.716 -5.078 1.00 0.00 H new ATOM 0 HD3 LYS A 17 24.541 1.509 -5.910 1.00 0.00 H new ATOM 0 HE2 LYS A 17 23.675 2.813 -3.287 1.00 0.00 H new ATOM 0 HE3 LYS A 17 23.203 3.423 -4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 21.495 2.001 -4.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 22.593 0.830 -5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 22.326 1.025 -3.468 1.00 0.00 H new ATOM 290 N ILE A 18 27.836 1.854 -0.393 1.00 0.00 N ATOM 291 CA ILE A 18 28.934 2.480 0.322 1.00 0.00 C ATOM 292 C ILE A 18 29.254 1.722 1.603 1.00 0.00 C ATOM 293 O ILE A 18 30.145 2.113 2.360 1.00 0.00 O ATOM 294 CB ILE A 18 28.562 3.936 0.621 1.00 0.00 C ATOM 295 CG1 ILE A 18 27.407 3.986 1.640 1.00 0.00 C ATOM 296 CG2 ILE A 18 28.124 4.601 -0.684 1.00 0.00 C ATOM 297 CD1 ILE A 18 26.139 4.557 0.990 1.00 0.00 C ATOM 0 H ILE A 18 26.909 2.142 -0.078 1.00 0.00 H new ATOM 0 HA ILE A 18 29.831 2.456 -0.297 1.00 0.00 H new ATOM 0 HB ILE A 18 29.421 4.459 1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 18 27.208 2.985 2.021 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.694 4.601 2.493 1.00 0.00 H new ATOM 0 HG21 ILE A 18 27.855 5.639 -0.491 1.00 0.00 H new ATOM 0 HG22 ILE A 18 28.943 4.566 -1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.262 4.072 -1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 18 25.334 4.585 1.725 1.00 0.00 H new ATOM 0 HD12 ILE A 18 26.337 5.567 0.631 1.00 0.00 H new ATOM 0 HD13 ILE A 18 25.844 3.926 0.152 1.00 0.00 H new ATOM 309 N LEU A 19 28.516 0.642 1.849 1.00 0.00 N ATOM 310 CA LEU A 19 28.721 -0.155 3.049 1.00 0.00 C ATOM 311 C LEU A 19 28.317 -1.605 2.798 1.00 0.00 C ATOM 312 O LEU A 19 27.244 -2.045 3.220 1.00 0.00 O ATOM 313 CB LEU A 19 27.897 0.437 4.197 1.00 0.00 C ATOM 314 CG LEU A 19 28.816 1.213 5.153 1.00 0.00 C ATOM 315 CD1 LEU A 19 28.030 2.353 5.806 1.00 0.00 C ATOM 316 CD2 LEU A 19 29.341 0.273 6.238 1.00 0.00 C ATOM 0 H LEU A 19 27.775 0.303 1.235 1.00 0.00 H new ATOM 0 HA LEU A 19 29.777 -0.137 3.318 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.128 1.099 3.800 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.385 -0.359 4.737 1.00 0.00 H new ATOM 0 HG LEU A 19 29.655 1.623 4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.682 2.903 6.484 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.658 3.027 5.034 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.190 1.942 6.365 1.00 0.00 H new ATOM 0 HD21 LEU A 19 29.993 0.826 6.915 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.502 -0.140 6.799 1.00 0.00 H new ATOM 0 HD23 LEU A 19 29.903 -0.538 5.776 1.00 0.00 H new