USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 204 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+ 140:sc= 0.0255 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.309 K(o=-0.31,f=-1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0747 X(o=-0.075,f=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.352 K(o=-0.35,f=-1.3!) USER MOD Single : A 21 ASN : amide:sc= -0.592 K(o=-0.59,f=-2.4!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.787 -0.659 -1.574 1.00 0.00 N1+ ATOM 2 CA GLY A 1 2.798 -0.056 -2.913 1.00 0.00 C ATOM 3 C GLY A 1 2.896 1.481 -2.834 1.00 0.00 C ATOM 4 O GLY A 1 2.321 2.068 -1.930 1.00 0.00 O ATOM 0 H1 GLY A 1 2.107 -1.445 -1.553 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.737 -1.017 -1.347 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.510 0.057 -0.873 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.640 -0.447 -3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.891 -0.338 -3.449 1.00 0.00 H new ATOM 10 N LEU A 2 3.635 2.081 -3.789 1.00 0.00 N ATOM 11 CA LEU A 2 3.968 3.511 -3.716 1.00 0.00 C ATOM 12 C LEU A 2 2.720 4.404 -3.939 1.00 0.00 C ATOM 13 O LEU A 2 2.404 5.332 -3.204 1.00 0.00 O ATOM 14 CB LEU A 2 5.045 3.824 -4.778 1.00 0.00 C ATOM 15 CG LEU A 2 6.293 2.914 -4.724 1.00 0.00 C ATOM 16 CD1 LEU A 2 7.248 3.235 -5.883 1.00 0.00 C ATOM 17 CD2 LEU A 2 7.021 3.022 -3.378 1.00 0.00 C ATOM 0 H LEU A 2 4.007 1.601 -4.609 1.00 0.00 H new ATOM 0 HA LEU A 2 4.346 3.731 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.595 3.741 -5.767 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.363 4.860 -4.659 1.00 0.00 H new ATOM 0 HG LEU A 2 5.950 1.884 -4.828 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.120 2.584 -5.827 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.736 3.075 -6.832 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.567 4.275 -5.814 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.892 2.367 -3.382 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.342 4.052 -3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.347 2.725 -2.575 1.00 0.00 H new ATOM 29 N ASN A 3 2.022 4.013 -5.021 1.00 0.00 N ATOM 30 CA ASN A 3 0.794 4.697 -5.419 1.00 0.00 C ATOM 31 C ASN A 3 -0.223 4.789 -4.265 1.00 0.00 C ATOM 32 O ASN A 3 -1.002 5.712 -4.204 1.00 0.00 O ATOM 33 CB ASN A 3 0.155 3.997 -6.641 1.00 0.00 C ATOM 34 CG ASN A 3 -0.701 2.800 -6.209 1.00 0.00 C ATOM 35 OD1 ASN A 3 -1.837 2.969 -5.795 1.00 0.00 O ATOM 36 ND2 ASN A 3 -0.069 1.621 -6.221 1.00 0.00 N ATOM 0 H ASN A 3 2.289 3.235 -5.624 1.00 0.00 H new ATOM 0 HA ASN A 3 1.069 5.716 -5.692 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.461 4.709 -7.190 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.937 3.661 -7.322 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -0.538 0.787 -5.868 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.882 1.556 -6.583 1.00 0.00 H new ATOM 43 N ALA A 4 -0.186 3.757 -3.393 1.00 0.00 N ATOM 44 CA ALA A 4 -1.122 3.660 -2.282 1.00 0.00 C ATOM 45 C ALA A 4 -0.917 4.852 -1.349 1.00 0.00 C ATOM 46 O ALA A 4 -1.811 5.648 -1.110 1.00 0.00 O ATOM 47 CB ALA A 4 -0.912 2.338 -1.523 1.00 0.00 C ATOM 0 H ALA A 4 0.484 2.989 -3.448 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.143 3.674 -2.663 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.618 2.278 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.075 1.500 -2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.106 2.299 -1.136 1.00 0.00 H new ATOM 53 N LEU A 5 0.347 4.922 -0.876 1.00 0.00 N ATOM 54 CA LEU A 5 0.703 5.995 0.041 1.00 0.00 C ATOM 55 C LEU A 5 0.396 7.332 -0.628 1.00 0.00 C ATOM 56 O LEU A 5 -0.251 8.187 -0.052 1.00 0.00 O ATOM 57 CB LEU A 5 2.169 5.894 0.495 1.00 0.00 C ATOM 58 CG LEU A 5 2.493 6.723 1.760 1.00 0.00 C ATOM 59 CD1 LEU A 5 3.772 6.203 2.423 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.630 8.234 1.502 1.00 0.00 C ATOM 0 H LEU A 5 1.099 4.273 -1.108 1.00 0.00 H new ATOM 0 HA LEU A 5 0.107 5.909 0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.408 4.848 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.815 6.224 -0.319 1.00 0.00 H new ATOM 0 HG LEU A 5 1.637 6.596 2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.988 6.796 3.312 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.636 5.159 2.707 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.603 6.283 1.723 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.857 8.744 2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.435 8.410 0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.695 8.620 1.096 1.00 0.00 H new ATOM 72 N LYS A 6 0.844 7.464 -1.884 1.00 0.00 N ATOM 73 CA LYS A 6 0.542 8.716 -2.581 1.00 0.00 C ATOM 74 C LYS A 6 -0.977 9.017 -2.652 1.00 0.00 C ATOM 75 O LYS A 6 -1.392 10.126 -2.422 1.00 0.00 O ATOM 76 CB LYS A 6 1.180 8.682 -3.974 1.00 0.00 C ATOM 77 CG LYS A 6 2.713 8.648 -3.913 1.00 0.00 C ATOM 78 CD LYS A 6 3.277 9.839 -3.120 1.00 0.00 C ATOM 79 CE LYS A 6 4.680 10.266 -3.554 1.00 0.00 C ATOM 80 NZ LYS A 6 5.718 9.275 -3.268 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.380 6.771 -2.407 1.00 0.00 H new ATOM 0 HA LYS A 6 0.971 9.536 -2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.821 7.806 -4.514 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.861 9.558 -4.539 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.038 7.716 -3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.118 8.660 -4.925 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.601 10.687 -3.227 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.298 9.580 -2.061 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.672 10.470 -4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.936 11.200 -3.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.639 9.635 -3.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.755 9.096 -2.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.499 8.389 -3.767 1.00 0.00 H new ATOM 94 N LYS A 7 -1.719 7.933 -2.947 1.00 0.00 N ATOM 95 CA LYS A 7 -3.160 8.002 -3.188 1.00 0.00 C ATOM 96 C LYS A 7 -3.850 8.586 -1.961 1.00 0.00 C ATOM 97 O LYS A 7 -4.524 9.586 -2.054 1.00 0.00 O ATOM 98 CB LYS A 7 -3.770 6.620 -3.535 1.00 0.00 C ATOM 99 CG LYS A 7 -5.293 6.667 -3.798 1.00 0.00 C ATOM 100 CD LYS A 7 -6.032 5.323 -3.650 1.00 0.00 C ATOM 101 CE LYS A 7 -5.540 4.265 -4.643 1.00 0.00 C ATOM 102 NZ LYS A 7 -6.468 3.158 -4.956 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.332 6.992 -3.023 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.321 8.646 -4.053 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.269 6.222 -4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.572 5.928 -2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.741 7.386 -3.112 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.459 7.044 -4.807 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.900 4.951 -2.634 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.100 5.483 -3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.285 4.768 -5.576 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.619 3.834 -4.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.020 2.512 -5.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.696 2.639 -4.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.342 3.543 -5.368 1.00 0.00 H new ATOM 116 N VAL A 8 -3.651 7.893 -0.821 1.00 0.00 N ATOM 117 CA VAL A 8 -4.309 8.342 0.405 1.00 0.00 C ATOM 118 C VAL A 8 -3.899 9.794 0.720 1.00 0.00 C ATOM 119 O VAL A 8 -4.710 10.655 1.021 1.00 0.00 O ATOM 120 CB VAL A 8 -3.980 7.341 1.546 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.479 7.087 1.764 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.617 7.736 2.880 1.00 0.00 C ATOM 0 H VAL A 8 -3.068 7.061 -0.731 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.393 8.353 0.288 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.420 6.408 1.193 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.345 6.376 2.579 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.043 6.680 0.852 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.984 8.025 2.015 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.354 7.001 3.641 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.251 8.717 3.181 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.701 7.771 2.769 1.00 0.00 H new ATOM 132 N PHE A 9 -2.558 9.952 0.611 1.00 0.00 N ATOM 133 CA PHE A 9 -1.918 11.221 0.916 1.00 0.00 C ATOM 134 C PHE A 9 -2.620 12.347 0.158 1.00 0.00 C ATOM 135 O PHE A 9 -3.152 13.257 0.756 1.00 0.00 O ATOM 136 CB PHE A 9 -0.411 11.159 0.596 1.00 0.00 C ATOM 137 CG PHE A 9 0.312 12.412 1.006 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.872 12.524 2.274 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.420 13.480 0.124 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.507 13.697 2.660 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.051 14.652 0.506 1.00 0.00 C ATOM 142 CZ PHE A 9 1.586 14.768 1.780 1.00 0.00 C ATOM 0 H PHE A 9 -1.918 9.215 0.316 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.009 11.427 1.983 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.032 10.303 1.106 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.275 10.997 -0.473 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.813 11.694 2.962 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.007 13.395 -0.870 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.940 13.776 3.646 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.126 15.476 -0.188 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.062 15.688 2.086 1.00 0.00 H new ATOM 152 N GLN A 10 -2.623 12.227 -1.172 1.00 0.00 N ATOM 153 CA GLN A 10 -3.264 13.215 -2.018 1.00 0.00 C ATOM 154 C GLN A 10 -4.772 13.263 -1.771 1.00 0.00 C ATOM 155 O GLN A 10 -5.378 14.289 -1.982 1.00 0.00 O ATOM 156 CB GLN A 10 -2.927 12.988 -3.508 1.00 0.00 C ATOM 157 CG GLN A 10 -3.497 11.695 -4.137 1.00 0.00 C ATOM 158 CD GLN A 10 -3.117 11.559 -5.621 1.00 0.00 C ATOM 159 OE1 GLN A 10 -2.402 10.667 -6.083 1.00 0.00 O ATOM 160 NE2 GLN A 10 -3.677 12.563 -6.297 1.00 0.00 N ATOM 0 H GLN A 10 -2.188 11.455 -1.677 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.864 14.192 -1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.296 13.840 -4.079 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.843 12.976 -3.618 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.125 10.830 -3.587 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.583 11.693 -4.039 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.253 13.248 -5.808 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.529 12.646 -7.303 1.00 0.00 H new ATOM 169 N GLY A 11 -5.349 12.134 -1.331 1.00 0.00 N ATOM 170 CA GLY A 11 -6.784 12.081 -1.080 1.00 0.00 C ATOM 171 C GLY A 11 -7.225 13.059 0.023 1.00 0.00 C ATOM 172 O GLY A 11 -7.808 14.105 -0.225 1.00 0.00 O ATOM 0 H GLY A 11 -4.849 11.264 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.320 12.311 -2.001 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.063 11.067 -0.795 1.00 0.00 H new ATOM 176 N ILE A 12 -6.941 12.647 1.273 1.00 0.00 N ATOM 177 CA ILE A 12 -7.423 13.465 2.385 1.00 0.00 C ATOM 178 C ILE A 12 -6.874 14.897 2.256 1.00 0.00 C ATOM 179 O ILE A 12 -7.548 15.878 2.551 1.00 0.00 O ATOM 180 CB ILE A 12 -7.131 12.835 3.775 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.693 13.021 4.310 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.569 11.366 3.833 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.617 12.277 3.516 1.00 0.00 C ATOM 0 H ILE A 12 -6.416 11.809 1.523 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.510 13.508 2.322 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.746 13.416 4.462 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.455 14.085 4.311 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.659 12.685 5.346 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.349 10.959 4.820 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.640 11.298 3.643 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.030 10.795 3.077 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.640 12.465 3.962 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.825 11.207 3.535 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.618 12.628 2.484 1.00 0.00 H new ATOM 195 N HIS A 13 -5.611 14.958 1.775 1.00 0.00 N ATOM 196 CA HIS A 13 -4.949 16.246 1.627 1.00 0.00 C ATOM 197 C HIS A 13 -5.742 17.155 0.684 1.00 0.00 C ATOM 198 O HIS A 13 -6.161 18.245 1.056 1.00 0.00 O ATOM 199 CB HIS A 13 -3.526 16.009 1.111 1.00 0.00 C ATOM 200 CG HIS A 13 -2.728 17.278 0.935 1.00 0.00 C ATOM 201 ND1 HIS A 13 -2.359 17.757 -0.271 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.180 18.105 1.930 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.592 18.833 -0.025 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.468 19.067 1.294 1.00 0.00 N ATOM 0 H HIS A 13 -5.056 14.150 1.494 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.899 16.751 2.592 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.001 15.353 1.806 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.577 15.486 0.156 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.303 17.995 2.997 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.131 19.436 -0.793 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -0.940 19.822 1.731 1.00 0.00 H new ATOM 212 N GLU A 14 -5.906 16.658 -0.559 1.00 0.00 N ATOM 213 CA GLU A 14 -6.574 17.509 -1.533 1.00 0.00 C ATOM 214 C GLU A 14 -8.011 17.824 -1.080 1.00 0.00 C ATOM 215 O GLU A 14 -8.436 18.965 -1.111 1.00 0.00 O ATOM 216 CB GLU A 14 -6.536 16.889 -2.932 1.00 0.00 C ATOM 217 CG GLU A 14 -6.678 17.964 -4.024 1.00 0.00 C ATOM 218 CD GLU A 14 -7.403 17.405 -5.244 1.00 0.00 C ATOM 219 OE1 GLU A 14 -8.550 17.007 -5.074 1.00 0.00 O ATOM 220 OE2 GLU A 14 -6.822 17.390 -6.326 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.606 15.739 -0.886 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.033 18.453 -1.592 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.598 16.351 -3.068 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.339 16.159 -3.031 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.227 18.819 -3.629 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.692 18.325 -4.315 1.00 0.00 H new ATOM 227 N ALA A 15 -8.706 16.778 -0.582 1.00 0.00 N ATOM 228 CA ALA A 15 -10.057 16.945 -0.056 1.00 0.00 C ATOM 229 C ALA A 15 -10.149 18.133 0.919 1.00 0.00 C ATOM 230 O ALA A 15 -10.762 19.148 0.628 1.00 0.00 O ATOM 231 CB ALA A 15 -10.520 15.646 0.618 1.00 0.00 C ATOM 0 H ALA A 15 -8.349 15.823 -0.538 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.720 17.167 -0.892 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.529 15.778 1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.516 14.836 -0.112 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.844 15.400 1.437 1.00 0.00 H new ATOM 237 N ILE A 16 -9.501 17.949 2.096 1.00 0.00 N ATOM 238 CA ILE A 16 -9.514 19.013 3.106 1.00 0.00 C ATOM 239 C ILE A 16 -9.095 20.373 2.504 1.00 0.00 C ATOM 240 O ILE A 16 -9.552 21.430 2.918 1.00 0.00 O ATOM 241 CB ILE A 16 -8.662 18.665 4.351 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.145 18.671 4.056 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.152 17.352 4.990 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.248 18.335 5.247 1.00 0.00 C ATOM 0 H ILE A 16 -8.986 17.108 2.354 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.546 19.100 3.446 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.806 19.456 5.087 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.944 17.957 3.257 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.868 19.656 3.680 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.542 17.123 5.864 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.193 17.461 5.293 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.068 16.542 4.266 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.204 18.366 4.936 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.412 19.062 6.042 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.488 17.337 5.613 1.00 0.00 H new ATOM 256 N LYS A 17 -8.170 20.290 1.531 1.00 0.00 N ATOM 257 CA LYS A 17 -7.638 21.508 0.956 1.00 0.00 C ATOM 258 C LYS A 17 -8.647 22.197 0.024 1.00 0.00 C ATOM 259 O LYS A 17 -8.679 23.421 -0.037 1.00 0.00 O ATOM 260 CB LYS A 17 -6.320 21.217 0.226 1.00 0.00 C ATOM 261 CG LYS A 17 -5.499 22.470 -0.115 1.00 0.00 C ATOM 262 CD LYS A 17 -5.038 23.240 1.139 1.00 0.00 C ATOM 263 CE LYS A 17 -5.957 24.408 1.536 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.766 25.589 0.700 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.796 19.422 1.148 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.441 22.202 1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.713 20.556 0.845 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.539 20.678 -0.696 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.626 22.179 -0.699 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.097 23.131 -0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.972 22.544 1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.033 23.626 0.966 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.996 24.085 1.469 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.772 24.672 2.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.410 26.343 1.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.783 25.917 0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.969 25.349 -0.291 1.00 0.00 H new ATOM 278 N LEU A 18 -9.434 21.383 -0.692 1.00 0.00 N ATOM 279 CA LEU A 18 -10.436 21.891 -1.613 1.00 0.00 C ATOM 280 C LEU A 18 -11.596 22.442 -0.801 1.00 0.00 C ATOM 281 O LEU A 18 -12.025 23.558 -1.019 1.00 0.00 O ATOM 282 CB LEU A 18 -10.933 20.805 -2.587 1.00 0.00 C ATOM 283 CG LEU A 18 -9.946 20.453 -3.715 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.539 19.367 -4.627 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.521 21.681 -4.541 1.00 0.00 C ATOM 0 H LEU A 18 -9.388 20.365 -0.644 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.987 22.676 -2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.153 19.901 -2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.870 21.138 -3.033 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.044 20.069 -3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.829 19.130 -5.419 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.742 18.471 -4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.467 19.730 -5.069 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.825 21.372 -5.321 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.401 22.134 -4.998 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.036 22.408 -3.889 1.00 0.00 H new ATOM 297 N ILE A 19 -12.056 21.649 0.182 1.00 0.00 N ATOM 298 CA ILE A 19 -13.165 22.160 0.988 1.00 0.00 C ATOM 299 C ILE A 19 -12.730 23.425 1.736 1.00 0.00 C ATOM 300 O ILE A 19 -13.457 24.399 1.814 1.00 0.00 O ATOM 301 CB ILE A 19 -13.743 21.099 1.953 1.00 0.00 C ATOM 302 CG1 ILE A 19 -14.986 21.592 2.722 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.699 20.589 2.947 1.00 0.00 C ATOM 304 CD1 ILE A 19 -16.153 21.992 1.813 1.00 0.00 C ATOM 0 H ILE A 19 -11.707 20.721 0.423 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.976 22.415 0.306 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.051 20.275 1.310 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -15.318 20.806 3.400 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -14.706 22.447 3.337 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.153 19.846 3.603 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.870 20.135 2.403 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.328 21.422 3.544 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.991 22.328 2.424 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.839 22.800 1.152 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -16.460 21.133 1.216 1.00 0.00 H new ATOM 316 N ASN A 20 -11.497 23.378 2.269 1.00 0.00 N ATOM 317 CA ASN A 20 -11.024 24.531 3.033 1.00 0.00 C ATOM 318 C ASN A 20 -10.867 25.737 2.121 1.00 0.00 C ATOM 319 O ASN A 20 -11.225 26.844 2.477 1.00 0.00 O ATOM 320 CB ASN A 20 -9.675 24.284 3.727 1.00 0.00 C ATOM 321 CG ASN A 20 -9.875 23.547 5.051 1.00 0.00 C ATOM 322 OD1 ASN A 20 -10.833 23.769 5.777 1.00 0.00 O ATOM 323 ND2 ASN A 20 -8.893 22.706 5.357 1.00 0.00 N ATOM 0 H ASN A 20 -10.845 22.597 2.190 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.776 24.710 3.801 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.026 23.700 3.074 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.173 25.235 3.907 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.912 22.201 6.243 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.121 22.565 4.706 1.00 0.00 H new ATOM 330 N ASN A 21 -10.285 25.494 0.938 1.00 0.00 N ATOM 331 CA ASN A 21 -10.093 26.637 0.045 1.00 0.00 C ATOM 332 C ASN A 21 -11.456 27.172 -0.433 1.00 0.00 C ATOM 333 O ASN A 21 -11.668 28.364 -0.492 1.00 0.00 O ATOM 334 CB ASN A 21 -9.154 26.278 -1.120 1.00 0.00 C ATOM 335 CG ASN A 21 -8.900 27.512 -2.007 1.00 0.00 C ATOM 336 OD1 ASN A 21 -9.811 28.113 -2.540 1.00 0.00 O ATOM 337 ND2 ASN A 21 -7.640 27.959 -2.042 1.00 0.00 N ATOM 0 H ASN A 21 -9.962 24.588 0.598 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.604 27.441 0.596 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.208 25.902 -0.730 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.593 25.478 -1.716 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.421 28.829 -2.527 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.898 27.430 -1.584 1.00 0.00 H new ATOM 344 N HIS A 22 -12.365 26.239 -0.714 1.00 0.00 N ATOM 345 CA HIS A 22 -13.692 26.553 -1.230 1.00 0.00 C ATOM 346 C HIS A 22 -14.465 27.420 -0.223 1.00 0.00 C ATOM 347 O HIS A 22 -14.970 28.483 -0.534 1.00 0.00 O ATOM 348 CB HIS A 22 -14.406 25.218 -1.517 1.00 0.00 C ATOM 349 CG HIS A 22 -15.829 25.411 -1.986 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.917 25.265 -1.193 1.00 0.00 N ATOM 351 CD2 HIS A 22 -16.270 25.734 -3.283 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.982 25.489 -1.983 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.620 25.771 -3.244 1.00 0.00 N ATOM 0 H HIS A 22 -12.199 25.241 -0.589 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.629 27.133 -2.151 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.849 24.668 -2.275 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.404 24.608 -0.614 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.647 25.918 -4.146 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -19.006 25.447 -1.643 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -18.245 25.974 -4.024 1.00 0.00 H new ATOM 361 N VAL A 23 -14.523 26.891 1.010 1.00 0.00 N ATOM 362 CA VAL A 23 -15.296 27.607 2.016 1.00 0.00 C ATOM 363 C VAL A 23 -14.572 28.880 2.468 1.00 0.00 C ATOM 364 O VAL A 23 -15.183 29.760 3.041 1.00 0.00 O ATOM 365 CB VAL A 23 -15.608 26.724 3.240 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.350 25.444 2.835 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.365 26.418 4.094 1.00 0.00 C ATOM 0 H VAL A 23 -14.074 26.027 1.314 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.240 27.883 1.546 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.274 27.306 3.877 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.554 24.845 3.723 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.290 25.706 2.350 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.734 24.869 2.144 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.650 25.793 4.940 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.627 25.893 3.487 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.936 27.351 4.460 1.00 0.00 H new ATOM 377 N GLN A 24 -13.250 28.936 2.247 1.00 0.00 N ATOM 378 CA GLN A 24 -12.512 30.131 2.632 1.00 0.00 C ATOM 379 C GLN A 24 -12.463 31.058 1.422 1.00 0.00 C ATOM 380 CB GLN A 24 -11.161 29.670 3.183 1.00 0.00 C ATOM 381 CG GLN A 24 -10.379 30.758 3.924 1.00 0.00 C ATOM 382 CD GLN A 24 -9.236 30.092 4.693 1.00 0.00 C ATOM 383 OE1 GLN A 24 -8.154 29.846 4.171 1.00 0.00 O ATOM 384 NE2 GLN A 24 -9.554 29.784 5.956 1.00 0.00 N ATOM 0 H GLN A 24 -12.694 28.195 1.820 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.977 30.716 3.426 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.325 28.832 3.860 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.553 29.299 2.358 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.986 31.490 3.218 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.034 31.296 4.609 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.476 30.021 6.322 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.874 29.313 6.553 1.00 0.00 H new TER 393 GLN A 24