USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 188 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 3 ASN : amide:sc=-0.00622 X(o=-0.0062,f=-0.0012) 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= -0.0129 X(o=-0.013,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= -0.416 K(o=-0.42,f=-1) USER MOD Single : A 21 ASN : amide:sc= -1.19 X(o=-1.2,f=-1.4) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc=-0.00996 X(o=-0.01,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 1.411 3.457 -4.954 1.00 0.00 N ATOM 30 CA ASN A 3 0.166 4.082 -5.394 1.00 0.00 C ATOM 31 C ASN A 3 -0.914 4.067 -4.300 1.00 0.00 C ATOM 32 O ASN A 3 -1.807 4.896 -4.311 1.00 0.00 O ATOM 33 CB ASN A 3 -0.400 3.382 -6.650 1.00 0.00 C ATOM 34 CG ASN A 3 0.423 3.711 -7.905 1.00 0.00 C ATOM 35 OD1 ASN A 3 1.590 3.357 -8.003 1.00 0.00 O ATOM 36 ND2 ASN A 3 -0.239 4.415 -8.834 1.00 0.00 N ATOM 0 HA ASN A 3 0.418 5.117 -5.626 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.408 2.303 -6.493 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.435 3.689 -6.803 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.232 4.692 -9.695 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.214 4.673 -8.680 1.00 0.00 H new ATOM 43 N ALA A 4 -0.831 3.105 -3.363 1.00 0.00 N ATOM 44 CA ALA A 4 -1.744 3.141 -2.223 1.00 0.00 C ATOM 45 C ALA A 4 -1.494 4.402 -1.367 1.00 0.00 C ATOM 46 O ALA A 4 -2.304 5.320 -1.296 1.00 0.00 O ATOM 47 CB ALA A 4 -1.569 1.855 -1.406 1.00 0.00 C ATOM 0 H ALA A 4 -0.170 2.328 -3.374 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.775 3.194 -2.574 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.246 1.871 -0.552 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.796 0.992 -2.032 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.540 1.786 -1.052 1.00 0.00 H new ATOM 53 N LEU A 5 -0.288 4.388 -0.762 1.00 0.00 N ATOM 54 CA LEU A 5 0.093 5.475 0.131 1.00 0.00 C ATOM 55 C LEU A 5 -0.138 6.832 -0.545 1.00 0.00 C ATOM 56 O LEU A 5 -0.723 7.726 0.035 1.00 0.00 O ATOM 57 CB LEU A 5 1.542 5.301 0.617 1.00 0.00 C ATOM 58 CG LEU A 5 1.893 6.147 1.863 1.00 0.00 C ATOM 59 CD1 LEU A 5 3.078 5.530 2.613 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.190 7.626 1.560 1.00 0.00 C ATOM 0 H LEU A 5 0.412 3.655 -0.877 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.543 5.444 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.714 4.249 0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.221 5.567 -0.193 1.00 0.00 H new ATOM 0 HG LEU A 5 0.998 6.133 2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.312 6.138 3.487 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.821 4.520 2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.946 5.493 1.954 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.427 8.147 2.488 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.038 7.695 0.879 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.316 8.086 1.099 1.00 0.00 H new ATOM 72 N LYS A 6 0.305 6.958 -1.802 1.00 0.00 N ATOM 73 CA LYS A 6 0.094 8.238 -2.484 1.00 0.00 C ATOM 74 C LYS A 6 -1.409 8.608 -2.636 1.00 0.00 C ATOM 75 O LYS A 6 -1.793 9.752 -2.493 1.00 0.00 O ATOM 76 CB LYS A 6 0.797 8.187 -3.847 1.00 0.00 C ATOM 77 CG LYS A 6 2.321 8.033 -3.729 1.00 0.00 C ATOM 78 CD LYS A 6 3.028 9.196 -3.012 1.00 0.00 C ATOM 79 CE LYS A 6 2.776 10.585 -3.634 1.00 0.00 C ATOM 80 NZ LYS A 6 3.203 10.754 -5.028 1.00 0.00 N1+ ATOM 0 H LYS A 6 0.784 6.236 -2.341 1.00 0.00 H new ATOM 0 HA LYS A 6 0.524 9.028 -1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.397 7.355 -4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.571 9.098 -4.401 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.539 7.108 -3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.741 7.931 -4.729 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.704 9.215 -1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.101 9.004 -3.008 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.709 10.800 -3.573 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.287 11.331 -3.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.986 11.721 -5.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.227 10.588 -5.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.699 10.073 -5.631 1.00 0.00 H new ATOM 94 N LYS A 7 -2.181 7.545 -2.945 1.00 0.00 N ATOM 95 CA LYS A 7 -3.618 7.686 -3.182 1.00 0.00 C ATOM 96 C LYS A 7 -4.323 8.243 -1.942 1.00 0.00 C ATOM 97 O LYS A 7 -4.963 9.269 -2.012 1.00 0.00 O ATOM 98 CB LYS A 7 -4.235 6.349 -3.649 1.00 0.00 C ATOM 99 CG LYS A 7 -5.769 6.371 -3.741 1.00 0.00 C ATOM 100 CD LYS A 7 -6.382 5.198 -4.521 1.00 0.00 C ATOM 101 CE LYS A 7 -6.151 3.812 -3.892 1.00 0.00 C ATOM 102 NZ LYS A 7 -5.300 2.931 -4.709 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.830 6.591 -3.034 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.765 8.406 -3.987 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.826 6.093 -4.626 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.933 5.560 -2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.180 6.373 -2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.078 7.304 -4.212 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.455 5.364 -4.615 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.970 5.196 -5.530 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.693 3.939 -2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.115 3.328 -3.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.185 2.016 -4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.745 2.781 -5.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.368 3.373 -4.840 1.00 0.00 H new ATOM 116 N VAL A 8 -4.163 7.533 -0.809 1.00 0.00 N ATOM 117 CA VAL A 8 -4.797 8.026 0.416 1.00 0.00 C ATOM 118 C VAL A 8 -4.278 9.443 0.732 1.00 0.00 C ATOM 119 O VAL A 8 -5.019 10.366 1.017 1.00 0.00 O ATOM 120 CB VAL A 8 -4.563 7.011 1.564 1.00 0.00 C ATOM 121 CG1 VAL A 8 -3.086 6.660 1.802 1.00 0.00 C ATOM 122 CG2 VAL A 8 -5.216 7.445 2.884 1.00 0.00 C ATOM 0 H VAL A 8 -3.632 6.667 -0.720 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.876 8.111 0.288 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.055 6.104 1.213 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.009 5.945 2.621 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.666 6.222 0.897 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.534 7.564 2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.019 6.696 3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.801 8.403 3.197 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.292 7.544 2.742 1.00 0.00 H new ATOM 132 N PHE A 9 -2.930 9.528 0.626 1.00 0.00 N ATOM 133 CA PHE A 9 -2.271 10.767 1.012 1.00 0.00 C ATOM 134 C PHE A 9 -2.878 11.945 0.259 1.00 0.00 C ATOM 135 O PHE A 9 -3.289 12.910 0.864 1.00 0.00 O ATOM 136 CB PHE A 9 -0.753 10.693 0.779 1.00 0.00 C ATOM 137 CG PHE A 9 -0.040 11.903 1.329 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.104 12.074 2.705 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.482 12.872 0.477 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.779 13.176 3.219 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.157 13.973 0.984 1.00 0.00 C ATOM 142 CZ PHE A 9 1.312 14.124 2.355 1.00 0.00 C ATOM 0 H PHE A 9 -2.316 8.785 0.292 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.431 10.915 2.080 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.357 9.793 1.250 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.553 10.608 -0.289 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.314 11.342 3.380 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.360 12.766 -0.591 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.888 13.294 4.287 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.562 14.714 0.311 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.846 14.976 2.749 1.00 0.00 H new ATOM 152 N GLN A 10 -2.924 11.814 -1.075 1.00 0.00 N ATOM 153 CA GLN A 10 -3.483 12.897 -1.873 1.00 0.00 C ATOM 154 C GLN A 10 -4.998 13.002 -1.660 1.00 0.00 C ATOM 155 O GLN A 10 -5.522 14.091 -1.720 1.00 0.00 O ATOM 156 CB GLN A 10 -3.073 12.762 -3.353 1.00 0.00 C ATOM 157 CG GLN A 10 -1.547 12.946 -3.497 1.00 0.00 C ATOM 158 CD GLN A 10 -0.986 12.879 -4.929 1.00 0.00 C ATOM 159 OE1 GLN A 10 -0.830 11.811 -5.530 1.00 0.00 O ATOM 160 NE2 GLN A 10 -0.587 14.069 -5.380 1.00 0.00 N ATOM 0 H GLN A 10 -2.595 11.003 -1.599 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.063 13.844 -1.534 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.367 11.783 -3.733 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.596 13.507 -3.953 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.276 13.911 -3.068 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.052 12.181 -2.899 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.753 14.907 -4.823 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.116 14.141 -6.282 1.00 0.00 H new ATOM 169 N GLY A 11 -5.645 11.856 -1.378 1.00 0.00 N ATOM 170 CA GLY A 11 -7.085 11.826 -1.124 1.00 0.00 C ATOM 171 C GLY A 11 -7.502 12.803 -0.019 1.00 0.00 C ATOM 172 O GLY A 11 -7.992 13.891 -0.275 1.00 0.00 O ATOM 0 H GLY A 11 -5.189 10.945 -1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.619 12.071 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.381 10.815 -0.843 1.00 0.00 H new ATOM 176 N ILE A 12 -7.269 12.401 1.243 1.00 0.00 N ATOM 177 CA ILE A 12 -7.741 13.237 2.340 1.00 0.00 C ATOM 178 C ILE A 12 -7.130 14.643 2.255 1.00 0.00 C ATOM 179 O ILE A 12 -7.749 15.622 2.639 1.00 0.00 O ATOM 180 CB ILE A 12 -7.507 12.580 3.723 1.00 0.00 C ATOM 181 CG1 ILE A 12 -6.078 12.713 4.297 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.986 11.123 3.735 1.00 0.00 C ATOM 183 CD1 ILE A 12 -5.004 11.961 3.510 1.00 0.00 C ATOM 0 H ILE A 12 -6.782 11.546 1.512 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.821 13.338 2.235 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.121 13.166 4.407 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.811 13.769 4.332 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.078 12.350 5.325 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.808 10.690 4.719 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.052 11.089 3.511 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.439 10.554 2.984 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.034 12.110 3.984 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.241 10.897 3.496 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.970 12.339 2.488 1.00 0.00 H new ATOM 195 N HIS A 13 -5.879 14.675 1.749 1.00 0.00 N ATOM 196 CA HIS A 13 -5.163 15.943 1.672 1.00 0.00 C ATOM 197 C HIS A 13 -5.894 16.943 0.751 1.00 0.00 C ATOM 198 O HIS A 13 -6.301 18.019 1.167 1.00 0.00 O ATOM 199 CB HIS A 13 -3.736 15.629 1.200 1.00 0.00 C ATOM 200 CG HIS A 13 -2.836 16.831 1.097 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.855 16.933 0.178 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.805 17.977 1.910 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.238 18.100 0.418 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.796 18.754 1.455 1.00 0.00 N ATOM 0 H HIS A 13 -5.368 13.863 1.402 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.123 16.431 2.646 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.288 14.913 1.889 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.787 15.144 0.225 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.461 18.195 2.739 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.397 18.470 -0.150 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.512 19.661 1.826 1.00 0.00 H new ATOM 212 N GLU A 14 -6.011 16.522 -0.514 1.00 0.00 N ATOM 213 CA GLU A 14 -6.652 17.358 -1.519 1.00 0.00 C ATOM 214 C GLU A 14 -8.118 17.624 -1.129 1.00 0.00 C ATOM 215 O GLU A 14 -8.638 18.713 -1.282 1.00 0.00 O ATOM 216 CB GLU A 14 -6.550 16.697 -2.897 1.00 0.00 C ATOM 217 CG GLU A 14 -6.654 17.714 -4.046 1.00 0.00 C ATOM 218 CD GLU A 14 -7.092 17.008 -5.339 1.00 0.00 C ATOM 219 OE1 GLU A 14 -8.194 16.464 -5.350 1.00 0.00 O ATOM 220 OE2 GLU A 14 -6.318 16.994 -6.299 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.674 15.622 -0.856 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.139 18.318 -1.570 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.602 16.164 -2.972 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.342 15.955 -3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.370 18.494 -3.788 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.692 18.203 -4.198 1.00 0.00 H new ATOM 227 N ALA A 15 -8.739 16.585 -0.542 1.00 0.00 N ATOM 228 CA ALA A 15 -10.113 16.729 -0.078 1.00 0.00 C ATOM 229 C ALA A 15 -10.243 17.872 0.938 1.00 0.00 C ATOM 230 O ALA A 15 -11.019 18.792 0.747 1.00 0.00 O ATOM 231 CB ALA A 15 -10.633 15.420 0.524 1.00 0.00 C ATOM 0 H ALA A 15 -8.320 15.668 -0.385 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.724 16.975 -0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.660 15.558 0.862 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.601 14.634 -0.231 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.008 15.135 1.370 1.00 0.00 H new ATOM 237 N ILE A 16 -9.448 17.805 2.019 1.00 0.00 N ATOM 238 CA ILE A 16 -9.517 18.854 3.034 1.00 0.00 C ATOM 239 C ILE A 16 -9.016 20.199 2.480 1.00 0.00 C ATOM 240 O ILE A 16 -9.367 21.258 2.977 1.00 0.00 O ATOM 241 CB ILE A 16 -8.752 18.481 4.324 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.227 18.409 4.097 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.346 17.207 4.946 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.395 18.060 5.328 1.00 0.00 C ATOM 0 H ILE A 16 -8.775 17.061 2.204 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.569 18.957 3.301 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.886 19.281 5.052 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.027 17.668 3.323 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.889 19.371 3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.798 16.956 5.854 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.395 17.376 5.190 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.267 16.384 4.235 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.339 18.036 5.059 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.555 18.812 6.101 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.696 17.083 5.705 1.00 0.00 H new ATOM 256 N LYS A 17 -8.129 20.102 1.473 1.00 0.00 N ATOM 257 CA LYS A 17 -7.563 21.298 0.872 1.00 0.00 C ATOM 258 C LYS A 17 -8.566 21.975 -0.063 1.00 0.00 C ATOM 259 O LYS A 17 -8.577 23.182 -0.140 1.00 0.00 O ATOM 260 CB LYS A 17 -6.244 20.978 0.142 1.00 0.00 C ATOM 261 CG LYS A 17 -5.029 20.781 1.067 1.00 0.00 C ATOM 262 CD LYS A 17 -4.601 22.095 1.747 1.00 0.00 C ATOM 263 CE LYS A 17 -5.175 22.232 3.160 1.00 0.00 C ATOM 264 NZ LYS A 17 -4.235 21.774 4.171 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.801 19.223 1.073 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.337 22.000 1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.383 20.074 -0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.025 21.786 -0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.270 20.040 1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.195 20.383 0.489 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.513 22.140 1.793 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.929 22.939 1.140 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.432 23.274 3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.098 21.657 3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.659 21.882 5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.009 20.772 4.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.364 22.339 4.116 1.00 0.00 H new ATOM 278 N LEU A 18 -9.388 21.201 -0.768 1.00 0.00 N ATOM 279 CA LEU A 18 -10.333 21.859 -1.659 1.00 0.00 C ATOM 280 C LEU A 18 -11.462 22.460 -0.824 1.00 0.00 C ATOM 281 O LEU A 18 -11.797 23.629 -0.945 1.00 0.00 O ATOM 282 CB LEU A 18 -10.830 20.859 -2.712 1.00 0.00 C ATOM 283 CG LEU A 18 -9.766 20.521 -3.775 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.298 19.458 -4.747 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.291 21.769 -4.541 1.00 0.00 C ATOM 0 H LEU A 18 -9.421 20.182 -0.745 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.857 22.675 -2.202 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.142 19.941 -2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.711 21.269 -3.206 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.899 20.119 -3.250 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.535 19.231 -5.491 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.547 18.552 -4.195 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.190 19.836 -5.246 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.542 21.480 -5.278 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.139 22.230 -5.047 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.855 22.481 -3.841 1.00 0.00 H new ATOM 297 N ILE A 19 -12.005 21.602 0.070 1.00 0.00 N ATOM 298 CA ILE A 19 -13.050 22.172 0.922 1.00 0.00 C ATOM 299 C ILE A 19 -12.537 23.423 1.671 1.00 0.00 C ATOM 300 O ILE A 19 -13.167 24.462 1.646 1.00 0.00 O ATOM 301 CB ILE A 19 -13.666 21.128 1.874 1.00 0.00 C ATOM 302 CG1 ILE A 19 -14.904 21.697 2.589 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.649 20.596 2.886 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.659 20.649 3.406 1.00 0.00 C ATOM 0 H ILE A 19 -11.767 20.620 0.209 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.861 22.495 0.269 1.00 0.00 H new ATOM 0 HB ILE A 19 -13.980 20.284 1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.595 22.509 3.247 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.578 22.127 1.848 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.130 19.864 3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.822 20.124 2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.270 21.421 3.489 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.521 21.113 3.885 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.997 19.849 2.748 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -14.998 20.237 4.169 1.00 0.00 H new ATOM 316 N ASN A 20 -11.362 23.297 2.309 1.00 0.00 N ATOM 317 CA ASN A 20 -10.866 24.421 3.102 1.00 0.00 C ATOM 318 C ASN A 20 -10.555 25.620 2.202 1.00 0.00 C ATOM 319 O ASN A 20 -10.821 26.750 2.561 1.00 0.00 O ATOM 320 CB ASN A 20 -9.607 24.071 3.915 1.00 0.00 C ATOM 321 CG ASN A 20 -9.926 23.223 5.166 1.00 0.00 C ATOM 322 OD1 ASN A 20 -10.974 23.341 5.788 1.00 0.00 O ATOM 323 ND2 ASN A 20 -8.938 22.372 5.504 1.00 0.00 N ATOM 0 H ASN A 20 -10.766 22.469 2.293 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.662 24.670 3.804 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.908 23.527 3.280 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.109 24.991 4.221 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.038 21.774 6.324 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.090 22.325 4.939 1.00 0.00 H new ATOM 330 N ASN A 21 -9.983 25.326 1.027 1.00 0.00 N ATOM 331 CA ASN A 21 -9.589 26.435 0.163 1.00 0.00 C ATOM 332 C ASN A 21 -10.802 27.020 -0.586 1.00 0.00 C ATOM 333 O ASN A 21 -10.686 28.084 -1.158 1.00 0.00 O ATOM 334 CB ASN A 21 -8.548 25.999 -0.884 1.00 0.00 C ATOM 335 CG ASN A 21 -7.180 25.554 -0.314 1.00 0.00 C ATOM 336 OD1 ASN A 21 -6.839 25.713 0.858 1.00 0.00 O ATOM 337 ND2 ASN A 21 -6.378 25.044 -1.250 1.00 0.00 N ATOM 0 H ASN A 21 -9.793 24.389 0.672 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.155 27.191 0.818 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.965 25.177 -1.466 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.383 26.826 -1.574 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.428 24.763 -1.009 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.715 24.935 -2.206 1.00 0.00 H new ATOM 344 N HIS A 22 -11.931 26.287 -0.604 1.00 0.00 N ATOM 345 CA HIS A 22 -13.145 26.735 -1.309 1.00 0.00 C ATOM 346 C HIS A 22 -13.994 27.627 -0.385 1.00 0.00 C ATOM 347 O HIS A 22 -14.547 28.639 -0.784 1.00 0.00 O ATOM 348 CB HIS A 22 -13.951 25.496 -1.773 1.00 0.00 C ATOM 349 CG HIS A 22 -15.298 25.823 -2.405 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.421 25.110 -2.179 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.632 26.850 -3.315 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.392 25.671 -2.914 1.00 0.00 C ATOM 353 NE2 HIS A 22 -16.954 26.732 -3.617 1.00 0.00 N ATOM 0 H HIS A 22 -12.027 25.384 -0.139 1.00 0.00 H new ATOM 0 HA HIS A 22 -12.867 27.323 -2.183 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.352 24.936 -2.492 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.114 24.842 -0.916 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -14.957 27.598 -3.703 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.410 25.312 -2.939 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.499 27.324 -4.245 1.00 0.00 H new ATOM 361 N VAL A 23 -14.076 27.147 0.867 1.00 0.00 N ATOM 362 CA VAL A 23 -14.889 27.840 1.859 1.00 0.00 C ATOM 363 C VAL A 23 -14.167 29.053 2.484 1.00 0.00 C ATOM 364 O VAL A 23 -14.706 29.635 3.412 1.00 0.00 O ATOM 365 CB VAL A 23 -15.273 26.873 3.006 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.021 25.626 2.511 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.071 26.491 3.890 1.00 0.00 C ATOM 0 H VAL A 23 -13.603 26.308 1.202 1.00 0.00 H new ATOM 0 HA VAL A 23 -15.773 28.197 1.330 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.968 27.432 3.633 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.263 24.986 3.360 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -16.941 25.928 2.010 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.390 25.077 1.812 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.399 25.812 4.677 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.312 26.000 3.280 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.649 27.390 4.339 1.00 0.00 H new ATOM 377 N GLN A 24 -12.923 29.314 2.032 1.00 0.00 N ATOM 378 CA GLN A 24 -12.083 30.349 2.624 1.00 0.00 C ATOM 379 C GLN A 24 -12.417 31.742 2.004 1.00 0.00 C ATOM 380 CB GLN A 24 -10.596 29.929 2.484 1.00 0.00 C ATOM 381 CG GLN A 24 -9.628 31.094 2.745 1.00 0.00 C ATOM 382 CD GLN A 24 -8.203 30.676 3.105 1.00 0.00 C ATOM 383 OE1 GLN A 24 -7.547 29.854 2.479 1.00 0.00 O ATOM 384 NE2 GLN A 24 -7.730 31.290 4.187 1.00 0.00 N ATOM 0 H GLN A 24 -12.487 28.815 1.257 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.284 30.454 3.690 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.383 29.120 3.183 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.425 29.537 1.481 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.593 31.725 1.857 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.028 31.705 3.554 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.308 31.969 4.682 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.789 31.081 4.522 1.00 0.00 H new