USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=2 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+ 144:sc= 0.00552 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.308 K(o=-0.31,f=-3.1!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 171:sc=-0.00237 (180deg=-0.0981) USER MOD Single : A 10 GLN : amide:sc= -0.249 K(o=-0.25,f=-0.91) 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= -0.618 K(o=-0.62,f=-1.5) USER MOD Single : A 21 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.13) USER MOD Single : A 22 HIS : no HD1:sc= -0.0931 X(o=-0.093,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.0095) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.852 4.130 -3.812 1.00 0.00 N1+ ATOM 2 CA GLY A 1 6.747 4.728 -3.086 1.00 0.00 C ATOM 3 C GLY A 1 5.490 4.139 -3.700 1.00 0.00 C ATOM 4 O GLY A 1 5.271 4.364 -4.873 1.00 0.00 O ATOM 0 H1 GLY A 1 8.614 4.830 -3.923 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.210 3.309 -3.284 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.525 3.822 -4.750 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.808 4.500 -2.022 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.758 5.814 -3.180 1.00 0.00 H new ATOM 10 N LEU A 2 4.741 3.365 -2.900 1.00 0.00 N ATOM 11 CA LEU A 2 3.572 2.662 -3.434 1.00 0.00 C ATOM 12 C LEU A 2 2.508 3.676 -3.884 1.00 0.00 C ATOM 13 O LEU A 2 2.538 4.815 -3.440 1.00 0.00 O ATOM 14 CB LEU A 2 2.985 1.793 -2.302 1.00 0.00 C ATOM 15 CG LEU A 2 2.498 0.416 -2.786 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.618 -0.625 -2.652 1.00 0.00 C ATOM 17 CD2 LEU A 2 1.249 -0.039 -2.022 1.00 0.00 C ATOM 0 H LEU A 2 4.919 3.214 -1.907 1.00 0.00 H new ATOM 0 HA LEU A 2 3.863 2.051 -4.288 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.742 1.653 -1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.153 2.324 -1.840 1.00 0.00 H new ATOM 0 HG LEU A 2 2.227 0.510 -3.838 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.258 -1.594 -2.998 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.473 -0.319 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.920 -0.702 -1.607 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.933 -1.015 -2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.478 -0.109 -0.959 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.447 0.683 -2.174 1.00 0.00 H new ATOM 29 N ASN A 3 1.536 3.210 -4.690 1.00 0.00 N ATOM 30 CA ASN A 3 0.430 4.071 -5.137 1.00 0.00 C ATOM 31 C ASN A 3 -0.606 4.280 -4.028 1.00 0.00 C ATOM 32 O ASN A 3 -1.152 5.359 -3.880 1.00 0.00 O ATOM 33 CB ASN A 3 -0.274 3.504 -6.392 1.00 0.00 C ATOM 34 CG ASN A 3 0.685 3.524 -7.585 1.00 0.00 C ATOM 35 OD1 ASN A 3 1.874 3.308 -7.415 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.135 3.843 -8.762 1.00 0.00 N ATOM 0 H ASN A 3 1.495 2.253 -5.041 1.00 0.00 H new ATOM 0 HA ASN A 3 0.877 5.032 -5.392 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.609 2.484 -6.201 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.162 4.094 -6.619 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.720 3.919 -9.594 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.869 4.010 -8.827 1.00 0.00 H new ATOM 43 N ALA A 4 -0.856 3.202 -3.253 1.00 0.00 N ATOM 44 CA ALA A 4 -1.885 3.231 -2.206 1.00 0.00 C ATOM 45 C ALA A 4 -1.656 4.417 -1.253 1.00 0.00 C ATOM 46 O ALA A 4 -2.447 5.342 -1.149 1.00 0.00 O ATOM 47 CB ALA A 4 -1.894 1.905 -1.421 1.00 0.00 C ATOM 0 H ALA A 4 -0.362 2.313 -3.336 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.856 3.357 -2.685 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.663 1.944 -0.649 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.105 1.080 -2.102 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.920 1.751 -0.956 1.00 0.00 H new ATOM 53 N LEU A 5 -0.468 4.333 -0.616 1.00 0.00 N ATOM 54 CA LEU A 5 -0.082 5.377 0.322 1.00 0.00 C ATOM 55 C LEU A 5 -0.193 6.762 -0.309 1.00 0.00 C ATOM 56 O LEU A 5 -0.612 7.688 0.350 1.00 0.00 O ATOM 57 CB LEU A 5 1.331 5.152 0.881 1.00 0.00 C ATOM 58 CG LEU A 5 1.666 6.073 2.081 1.00 0.00 C ATOM 59 CD1 LEU A 5 2.612 5.366 3.050 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.280 7.427 1.680 1.00 0.00 C ATOM 0 H LEU A 5 0.209 3.579 -0.735 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.782 5.324 1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.431 4.112 1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.060 5.320 0.088 1.00 0.00 H new ATOM 0 HG LEU A 5 0.710 6.285 2.559 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.837 6.027 3.887 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.139 4.457 3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.536 5.108 2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.486 8.013 2.576 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.209 7.258 1.136 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.580 7.970 1.044 1.00 0.00 H new ATOM 72 N LYS A 6 0.184 6.903 -1.583 1.00 0.00 N ATOM 73 CA LYS A 6 0.031 8.228 -2.195 1.00 0.00 C ATOM 74 C LYS A 6 -1.468 8.652 -2.282 1.00 0.00 C ATOM 75 O LYS A 6 -1.859 9.697 -1.811 1.00 0.00 O ATOM 76 CB LYS A 6 0.767 8.210 -3.546 1.00 0.00 C ATOM 77 CG LYS A 6 2.242 8.633 -3.438 1.00 0.00 C ATOM 78 CD LYS A 6 3.032 7.922 -2.325 1.00 0.00 C ATOM 79 CE LYS A 6 4.545 7.914 -2.579 1.00 0.00 C ATOM 80 NZ LYS A 6 5.291 7.691 -1.334 1.00 0.00 N1+ ATOM 0 H LYS A 6 0.572 6.171 -2.178 1.00 0.00 H new ATOM 0 HA LYS A 6 0.485 9.000 -1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.713 7.207 -3.968 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.255 8.876 -4.240 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.732 8.442 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.286 9.709 -3.267 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.831 8.413 -1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.678 6.895 -2.235 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.792 7.133 -3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.847 8.863 -3.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.311 7.691 -1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.072 8.450 -0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.019 6.774 -0.926 1.00 0.00 H new ATOM 94 N LYS A 7 -2.242 7.727 -2.865 1.00 0.00 N ATOM 95 CA LYS A 7 -3.661 7.918 -3.154 1.00 0.00 C ATOM 96 C LYS A 7 -4.451 8.437 -1.939 1.00 0.00 C ATOM 97 O LYS A 7 -5.213 9.379 -2.016 1.00 0.00 O ATOM 98 CB LYS A 7 -4.241 6.564 -3.616 1.00 0.00 C ATOM 99 CG LYS A 7 -5.726 6.638 -4.011 1.00 0.00 C ATOM 100 CD LYS A 7 -6.299 5.303 -4.501 1.00 0.00 C ATOM 101 CE LYS A 7 -6.533 4.293 -3.373 1.00 0.00 C ATOM 102 NZ LYS A 7 -7.580 4.702 -2.436 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.891 6.813 -3.151 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.754 8.676 -3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.664 6.201 -4.467 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.122 5.834 -2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.305 6.979 -3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.848 7.386 -4.795 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.242 5.487 -5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.617 4.869 -5.232 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.800 3.330 -3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.602 4.148 -2.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.795 3.915 -1.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.253 5.521 -1.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.437 4.960 -2.965 1.00 0.00 H new ATOM 116 N VAL A 8 -4.263 7.706 -0.823 1.00 0.00 N ATOM 117 CA VAL A 8 -4.981 8.073 0.401 1.00 0.00 C ATOM 118 C VAL A 8 -4.530 9.463 0.866 1.00 0.00 C ATOM 119 O VAL A 8 -5.326 10.288 1.271 1.00 0.00 O ATOM 120 CB VAL A 8 -4.801 7.002 1.507 1.00 0.00 C ATOM 121 CG1 VAL A 8 -3.336 6.668 1.827 1.00 0.00 C ATOM 122 CG2 VAL A 8 -5.529 7.380 2.808 1.00 0.00 C ATOM 0 H VAL A 8 -3.649 6.895 -0.747 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.049 8.114 0.186 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.254 6.106 1.083 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.298 5.911 2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.845 6.288 0.931 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.824 7.568 2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.373 6.599 3.552 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.135 8.324 3.185 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.596 7.485 2.611 1.00 0.00 H new ATOM 132 N PHE A 9 -3.190 9.621 0.777 1.00 0.00 N ATOM 133 CA PHE A 9 -2.573 10.861 1.221 1.00 0.00 C ATOM 134 C PHE A 9 -3.203 12.050 0.474 1.00 0.00 C ATOM 135 O PHE A 9 -3.852 12.894 1.054 1.00 0.00 O ATOM 136 CB PHE A 9 -1.042 10.763 1.039 1.00 0.00 C ATOM 137 CG PHE A 9 -0.301 11.932 1.633 1.00 0.00 C ATOM 138 CD1 PHE A 9 -0.492 12.287 2.968 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.580 12.681 0.857 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.170 13.374 3.519 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.250 13.768 1.408 1.00 0.00 C ATOM 142 CZ PHE A 9 1.044 14.118 2.735 1.00 0.00 C ATOM 0 H PHE A 9 -2.544 8.921 0.412 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.757 11.029 2.282 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.685 9.842 1.500 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.812 10.697 -0.024 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.165 11.707 3.582 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.744 12.417 -0.177 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.007 13.641 4.553 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.934 14.342 0.800 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.562 14.966 3.158 1.00 0.00 H new ATOM 152 N GLN A 10 -3.002 12.013 -0.849 1.00 0.00 N ATOM 153 CA GLN A 10 -3.557 12.984 -1.779 1.00 0.00 C ATOM 154 C GLN A 10 -5.097 13.035 -1.651 1.00 0.00 C ATOM 155 O GLN A 10 -5.696 14.069 -1.845 1.00 0.00 O ATOM 156 CB GLN A 10 -3.053 12.641 -3.208 1.00 0.00 C ATOM 157 CG GLN A 10 -1.510 12.771 -3.327 1.00 0.00 C ATOM 158 CD GLN A 10 -0.792 12.002 -4.473 1.00 0.00 C ATOM 159 OE1 GLN A 10 -1.032 10.836 -4.779 1.00 0.00 O ATOM 160 NE2 GLN A 10 0.229 12.672 -5.016 1.00 0.00 N ATOM 0 H GLN A 10 -2.439 11.293 -1.303 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.215 13.992 -1.546 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.352 11.624 -3.464 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.530 13.305 -3.930 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.273 13.829 -3.437 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.075 12.443 -2.383 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.406 13.639 -4.745 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.831 12.216 -5.702 1.00 0.00 H new ATOM 169 N GLY A 11 -5.702 11.901 -1.275 1.00 0.00 N ATOM 170 CA GLY A 11 -7.147 11.836 -1.137 1.00 0.00 C ATOM 171 C GLY A 11 -7.646 12.808 -0.072 1.00 0.00 C ATOM 172 O GLY A 11 -8.187 13.856 -0.373 1.00 0.00 O ATOM 0 H GLY A 11 -5.213 11.031 -1.065 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.617 12.068 -2.093 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.444 10.821 -0.874 1.00 0.00 H new ATOM 176 N ILE A 12 -7.450 12.424 1.199 1.00 0.00 N ATOM 177 CA ILE A 12 -7.955 13.274 2.273 1.00 0.00 C ATOM 178 C ILE A 12 -7.316 14.675 2.209 1.00 0.00 C ATOM 179 O ILE A 12 -7.956 15.674 2.499 1.00 0.00 O ATOM 180 CB ILE A 12 -7.824 12.602 3.666 1.00 0.00 C ATOM 181 CG1 ILE A 12 -6.443 12.714 4.346 1.00 0.00 C ATOM 182 CG2 ILE A 12 -8.317 11.148 3.635 1.00 0.00 C ATOM 183 CD1 ILE A 12 -5.340 11.924 3.652 1.00 0.00 C ATOM 0 H ILE A 12 -6.970 11.574 1.493 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.026 13.409 2.121 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.480 13.193 4.305 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.153 13.764 4.385 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.529 12.369 5.376 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.211 10.707 4.626 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.365 11.126 3.338 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.725 10.578 2.919 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.403 12.056 4.192 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.604 10.867 3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.223 12.283 2.630 1.00 0.00 H new ATOM 195 N HIS A 13 -6.025 14.693 1.818 1.00 0.00 N ATOM 196 CA HIS A 13 -5.299 15.956 1.769 1.00 0.00 C ATOM 197 C HIS A 13 -6.004 16.943 0.823 1.00 0.00 C ATOM 198 O HIS A 13 -6.455 18.008 1.228 1.00 0.00 O ATOM 199 CB HIS A 13 -3.868 15.621 1.328 1.00 0.00 C ATOM 200 CG HIS A 13 -2.949 16.795 1.152 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.946 16.786 0.255 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.909 18.018 1.856 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.306 17.954 0.389 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.864 18.715 1.353 1.00 0.00 N ATOM 0 H HIS A 13 -5.488 13.871 1.542 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.272 16.451 2.740 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.429 14.947 2.064 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.916 15.076 0.385 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.580 18.335 2.641 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.451 18.250 -0.200 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.556 19.642 1.647 1.00 0.00 H new ATOM 212 N GLU A 14 -6.072 16.500 -0.452 1.00 0.00 N ATOM 213 CA GLU A 14 -6.658 17.361 -1.470 1.00 0.00 C ATOM 214 C GLU A 14 -8.121 17.669 -1.108 1.00 0.00 C ATOM 215 O GLU A 14 -8.578 18.796 -1.218 1.00 0.00 O ATOM 216 CB GLU A 14 -6.530 16.723 -2.865 1.00 0.00 C ATOM 217 CG GLU A 14 -6.586 17.757 -4.005 1.00 0.00 C ATOM 218 CD GLU A 14 -6.775 17.092 -5.391 1.00 0.00 C ATOM 219 OE1 GLU A 14 -6.103 16.096 -5.679 1.00 0.00 O ATOM 220 OE2 GLU A 14 -7.596 17.588 -6.164 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.742 15.592 -0.779 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.113 18.304 -1.503 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.589 16.176 -2.924 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.331 15.996 -3.001 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.406 18.452 -3.823 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.667 18.342 -4.007 1.00 0.00 H new ATOM 227 N ALA A 15 -8.818 16.632 -0.591 1.00 0.00 N ATOM 228 CA ALA A 15 -10.197 16.844 -0.164 1.00 0.00 C ATOM 229 C ALA A 15 -10.310 18.007 0.841 1.00 0.00 C ATOM 230 O ALA A 15 -10.901 19.039 0.550 1.00 0.00 O ATOM 231 CB ALA A 15 -10.780 15.553 0.421 1.00 0.00 C ATOM 0 H ALA A 15 -8.459 15.685 -0.467 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.780 17.120 -1.043 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.809 15.728 0.735 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.760 14.769 -0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.186 15.243 1.281 1.00 0.00 H new ATOM 237 N ILE A 16 -9.719 17.811 2.035 1.00 0.00 N ATOM 238 CA ILE A 16 -9.775 18.864 3.047 1.00 0.00 C ATOM 239 C ILE A 16 -9.236 20.207 2.516 1.00 0.00 C ATOM 240 O ILE A 16 -9.635 21.258 2.980 1.00 0.00 O ATOM 241 CB ILE A 16 -9.052 18.472 4.357 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.520 18.411 4.176 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.652 17.177 4.930 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.728 18.001 5.413 1.00 0.00 C ATOM 0 H ILE A 16 -9.218 16.966 2.309 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.832 18.991 3.282 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.220 19.256 5.095 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.294 17.710 3.373 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.171 19.391 3.851 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.134 16.913 5.852 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.711 17.328 5.140 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.537 16.371 4.205 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.664 17.990 5.177 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.914 18.713 6.217 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.039 17.006 5.731 1.00 0.00 H new ATOM 256 N LYS A 17 -8.292 20.134 1.565 1.00 0.00 N ATOM 257 CA LYS A 17 -7.645 21.347 1.091 1.00 0.00 C ATOM 258 C LYS A 17 -8.542 22.106 0.100 1.00 0.00 C ATOM 259 O LYS A 17 -8.523 23.322 0.078 1.00 0.00 O ATOM 260 CB LYS A 17 -6.265 21.003 0.501 1.00 0.00 C ATOM 261 CG LYS A 17 -5.380 22.204 0.106 1.00 0.00 C ATOM 262 CD LYS A 17 -5.070 23.225 1.231 1.00 0.00 C ATOM 263 CE LYS A 17 -6.142 24.335 1.329 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.785 25.683 1.802 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.973 19.271 1.126 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.487 22.022 1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.721 20.400 1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.414 20.381 -0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.435 21.821 -0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.867 22.734 -0.713 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.004 22.702 2.185 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.096 23.679 1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.579 24.448 0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.930 23.963 1.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.631 26.287 1.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.406 25.623 2.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.065 26.092 1.173 1.00 0.00 H new ATOM 278 N LEU A 18 -9.307 21.357 -0.706 1.00 0.00 N ATOM 279 CA LEU A 18 -10.219 22.006 -1.643 1.00 0.00 C ATOM 280 C LEU A 18 -11.394 22.609 -0.868 1.00 0.00 C ATOM 281 O LEU A 18 -11.708 23.787 -0.982 1.00 0.00 O ATOM 282 CB LEU A 18 -10.721 20.998 -2.692 1.00 0.00 C ATOM 283 CG LEU A 18 -9.667 20.578 -3.733 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.258 19.544 -4.702 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.086 21.775 -4.504 1.00 0.00 C ATOM 0 H LEU A 18 -9.312 20.337 -0.727 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.691 22.801 -2.169 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.080 20.107 -2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.575 21.431 -3.213 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.839 20.126 -3.187 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.502 19.256 -5.432 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.578 18.664 -4.144 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.115 19.977 -5.218 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.348 21.421 -5.224 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.888 22.292 -5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.609 22.462 -3.804 1.00 0.00 H new ATOM 297 N ILE A 19 -12.008 21.731 -0.041 1.00 0.00 N ATOM 298 CA ILE A 19 -13.111 22.265 0.759 1.00 0.00 C ATOM 299 C ILE A 19 -12.634 23.487 1.562 1.00 0.00 C ATOM 300 O ILE A 19 -13.266 24.526 1.547 1.00 0.00 O ATOM 301 CB ILE A 19 -13.785 21.205 1.657 1.00 0.00 C ATOM 302 CG1 ILE A 19 -15.047 21.777 2.329 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.824 20.641 2.704 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.827 20.742 3.142 1.00 0.00 C ATOM 0 H ILE A 19 -11.782 20.744 0.080 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.890 22.584 0.067 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.079 20.379 1.010 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.759 22.600 2.983 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.701 22.193 1.562 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.343 19.900 3.312 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.976 20.172 2.205 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.467 21.449 3.343 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.703 21.214 3.587 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -16.145 19.930 2.488 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -15.189 20.343 3.931 1.00 0.00 H new ATOM 316 N ASN A 20 -11.466 23.345 2.213 1.00 0.00 N ATOM 317 CA ASN A 20 -10.973 24.442 3.044 1.00 0.00 C ATOM 318 C ASN A 20 -10.578 25.647 2.188 1.00 0.00 C ATOM 319 O ASN A 20 -10.697 26.773 2.625 1.00 0.00 O ATOM 320 CB ASN A 20 -9.756 24.047 3.903 1.00 0.00 C ATOM 321 CG ASN A 20 -10.145 23.180 5.118 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.231 23.297 5.665 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.173 22.335 5.504 1.00 0.00 N ATOM 0 H ASN A 20 -10.872 22.516 2.180 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.799 24.697 3.708 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.042 23.502 3.286 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.253 24.949 4.251 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.316 21.728 6.311 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.293 22.301 4.989 1.00 0.00 H new ATOM 330 N ASN A 21 -10.065 25.387 0.975 1.00 0.00 N ATOM 331 CA ASN A 21 -9.694 26.529 0.129 1.00 0.00 C ATOM 332 C ASN A 21 -10.915 27.145 -0.565 1.00 0.00 C ATOM 333 O ASN A 21 -10.859 28.252 -1.061 1.00 0.00 O ATOM 334 CB ASN A 21 -8.673 26.093 -0.930 1.00 0.00 C ATOM 335 CG ASN A 21 -8.305 27.227 -1.885 1.00 0.00 C ATOM 336 OD1 ASN A 21 -7.411 28.005 -1.597 1.00 0.00 O ATOM 337 ND2 ASN A 21 -9.026 27.280 -3.006 1.00 0.00 N ATOM 0 H ASN A 21 -9.906 24.461 0.578 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.255 27.286 0.779 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.772 25.732 -0.435 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.080 25.258 -1.501 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.845 28.010 -3.695 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.759 26.591 -3.174 1.00 0.00 H new ATOM 344 N HIS A 22 -12.003 26.389 -0.622 1.00 0.00 N ATOM 345 CA HIS A 22 -13.160 26.843 -1.371 1.00 0.00 C ATOM 346 C HIS A 22 -14.021 27.718 -0.451 1.00 0.00 C ATOM 347 O HIS A 22 -14.560 28.740 -0.840 1.00 0.00 O ATOM 348 CB HIS A 22 -13.888 25.588 -1.874 1.00 0.00 C ATOM 349 CG HIS A 22 -15.201 25.912 -2.532 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.262 25.091 -2.502 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.564 27.065 -3.263 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.236 25.705 -3.179 1.00 0.00 C ATOM 353 NE2 HIS A 22 -16.850 26.910 -3.639 1.00 0.00 N ATOM 0 H HIS A 22 -12.106 25.481 -0.170 1.00 0.00 H new ATOM 0 HA HIS A 22 -12.899 27.456 -2.234 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.250 25.061 -2.583 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.061 24.912 -1.037 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -14.930 27.912 -3.480 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.218 25.284 -3.339 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.417 27.574 -4.167 1.00 0.00 H new ATOM 361 N VAL A 23 -14.104 27.220 0.793 1.00 0.00 N ATOM 362 CA VAL A 23 -14.925 27.919 1.771 1.00 0.00 C ATOM 363 C VAL A 23 -14.170 29.077 2.454 1.00 0.00 C ATOM 364 O VAL A 23 -14.702 29.654 3.389 1.00 0.00 O ATOM 365 CB VAL A 23 -15.397 26.937 2.868 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.157 25.733 2.294 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.248 26.490 3.793 1.00 0.00 C ATOM 0 H VAL A 23 -13.635 26.378 1.127 1.00 0.00 H new ATOM 0 HA VAL A 23 -15.774 28.332 1.226 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.103 27.495 3.482 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.465 25.076 3.107 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.038 26.082 1.756 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.508 25.185 1.611 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.633 25.802 4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.480 25.990 3.203 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.817 27.362 4.286 1.00 0.00 H new ATOM 377 N GLN A 24 -12.913 29.310 2.041 1.00 0.00 N ATOM 378 CA GLN A 24 -12.085 30.296 2.721 1.00 0.00 C ATOM 379 C GLN A 24 -12.348 31.724 2.174 1.00 0.00 C ATOM 380 CB GLN A 24 -10.619 29.852 2.611 1.00 0.00 C ATOM 381 CG GLN A 24 -9.598 30.939 2.980 1.00 0.00 C ATOM 382 CD GLN A 24 -8.938 31.505 1.722 1.00 0.00 C ATOM 383 OE1 GLN A 24 -8.165 30.796 1.077 1.00 0.00 O ATOM 384 NE2 GLN A 24 -9.200 32.811 1.496 1.00 0.00 N ATOM 0 H GLN A 24 -12.464 28.837 1.257 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.342 30.351 3.779 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.464 28.989 3.259 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.427 29.522 1.590 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.093 31.740 3.529 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.838 30.522 3.640 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.861 33.309 2.092 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.737 33.299 0.729 1.00 0.00 H new TER 393 GLN A 24