USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=1 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 Set 1.1: A 17 LYS NZ :NH3+ 141:sc= 0.0977 (180deg=0) USER MOD Set 1.2: A 21 ASN : amide:sc= 0.218 K(o=0.32,f=-11!) USER MOD Single : A 3 ASN : amide:sc= -0.928 K(o=-0.93,f=-5.2!) 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 X(o=0,f=-0.35) USER MOD Single : A 13 HIS : no HD1:sc=-0.00875 X(o=-0.0088,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.241 K(o=-0.24,f=-1.9!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0272 X(o=-0.027,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 2.274 4.037 -4.666 1.00 0.00 N ATOM 30 CA ASN A 3 1.122 4.790 -5.151 1.00 0.00 C ATOM 31 C ASN A 3 -0.045 4.843 -4.134 1.00 0.00 C ATOM 32 O ASN A 3 -0.814 5.783 -4.111 1.00 0.00 O ATOM 33 CB ASN A 3 0.665 4.169 -6.484 1.00 0.00 C ATOM 34 CG ASN A 3 -0.143 5.182 -7.293 1.00 0.00 C ATOM 35 OD1 ASN A 3 -1.360 5.134 -7.322 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.596 6.122 -7.892 1.00 0.00 N ATOM 0 HA ASN A 3 1.427 5.826 -5.295 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.533 3.845 -7.058 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.061 3.283 -6.291 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.143 6.868 -8.420 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.613 6.093 -7.821 1.00 0.00 H new ATOM 43 N ALA A 4 -0.127 3.776 -3.311 1.00 0.00 N ATOM 44 CA ALA A 4 -1.076 3.671 -2.206 1.00 0.00 C ATOM 45 C ALA A 4 -0.932 4.866 -1.257 1.00 0.00 C ATOM 46 O ALA A 4 -1.811 5.711 -1.158 1.00 0.00 O ATOM 47 CB ALA A 4 -0.860 2.343 -1.466 1.00 0.00 C ATOM 0 H ALA A 4 0.476 2.959 -3.405 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.092 3.686 -2.601 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.569 2.266 -0.642 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.014 1.513 -2.156 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.157 2.306 -1.075 1.00 0.00 H new ATOM 53 N LEU A 5 0.247 4.884 -0.602 1.00 0.00 N ATOM 54 CA LEU A 5 0.533 5.944 0.352 1.00 0.00 C ATOM 55 C LEU A 5 0.303 7.305 -0.307 1.00 0.00 C ATOM 56 O LEU A 5 -0.403 8.145 0.218 1.00 0.00 O ATOM 57 CB LEU A 5 1.950 5.800 0.925 1.00 0.00 C ATOM 58 CG LEU A 5 2.201 6.666 2.179 1.00 0.00 C ATOM 59 CD1 LEU A 5 3.315 6.054 3.036 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.545 8.130 1.853 1.00 0.00 C ATOM 0 H LEU A 5 0.988 4.193 -0.719 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.150 5.864 1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.127 4.754 1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.673 6.071 0.156 1.00 0.00 H new ATOM 0 HG LEU A 5 1.262 6.676 2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.480 6.676 3.916 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.024 5.051 3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.234 5.999 2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.709 8.680 2.780 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.449 8.165 1.246 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.721 8.584 1.302 1.00 0.00 H new ATOM 72 N LYS A 6 0.876 7.482 -1.506 1.00 0.00 N ATOM 73 CA LYS A 6 0.651 8.768 -2.171 1.00 0.00 C ATOM 74 C LYS A 6 -0.849 9.096 -2.403 1.00 0.00 C ATOM 75 O LYS A 6 -1.259 10.224 -2.254 1.00 0.00 O ATOM 76 CB LYS A 6 1.428 8.801 -3.492 1.00 0.00 C ATOM 77 CG LYS A 6 2.947 8.714 -3.287 1.00 0.00 C ATOM 78 CD LYS A 6 3.544 9.869 -2.458 1.00 0.00 C ATOM 79 CE LYS A 6 3.238 11.293 -2.976 1.00 0.00 C ATOM 80 NZ LYS A 6 3.731 11.627 -4.316 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.456 6.806 -2.004 1.00 0.00 H new ATOM 0 HA LYS A 6 1.019 9.544 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.102 7.973 -4.121 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.189 9.721 -4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.182 7.770 -2.795 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.433 8.694 -4.263 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.175 9.787 -1.436 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.626 9.742 -2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.157 11.433 -2.966 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.659 12.009 -2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.465 12.605 -4.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.767 11.536 -4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.312 10.978 -5.012 1.00 0.00 H new ATOM 94 N LYS A 7 -1.594 8.045 -2.792 1.00 0.00 N ATOM 95 CA LYS A 7 -3.006 8.184 -3.150 1.00 0.00 C ATOM 96 C LYS A 7 -3.828 8.681 -1.963 1.00 0.00 C ATOM 97 O LYS A 7 -4.568 9.634 -2.081 1.00 0.00 O ATOM 98 CB LYS A 7 -3.618 6.856 -3.650 1.00 0.00 C ATOM 99 CG LYS A 7 -3.568 6.682 -5.177 1.00 0.00 C ATOM 100 CD LYS A 7 -4.314 5.418 -5.638 1.00 0.00 C ATOM 101 CE LYS A 7 -3.556 4.123 -5.329 1.00 0.00 C ATOM 102 NZ LYS A 7 -4.417 2.950 -5.195 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.236 7.093 -2.864 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.041 8.913 -3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.090 6.025 -3.182 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.656 6.799 -3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.007 7.557 -5.656 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.529 6.628 -5.502 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.290 5.384 -5.155 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.492 5.480 -6.712 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.831 3.940 -6.122 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.992 4.255 -4.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.835 2.114 -4.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.093 3.103 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.937 2.798 -6.083 1.00 0.00 H new ATOM 116 N VAL A 8 -3.695 7.949 -0.842 1.00 0.00 N ATOM 117 CA VAL A 8 -4.449 8.316 0.350 1.00 0.00 C ATOM 118 C VAL A 8 -4.057 9.741 0.756 1.00 0.00 C ATOM 119 O VAL A 8 -4.898 10.584 1.005 1.00 0.00 O ATOM 120 CB VAL A 8 -4.235 7.270 1.475 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.762 6.980 1.804 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.990 7.629 2.762 1.00 0.00 C ATOM 0 H VAL A 8 -3.094 7.131 -0.745 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.520 8.312 0.147 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.653 6.354 1.058 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.706 6.238 2.601 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.259 6.597 0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.274 7.899 2.129 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.806 6.865 3.517 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.642 8.594 3.131 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.059 7.684 2.554 1.00 0.00 H new ATOM 132 N PHE A 9 -2.722 9.934 0.775 1.00 0.00 N ATOM 133 CA PHE A 9 -2.150 11.192 1.234 1.00 0.00 C ATOM 134 C PHE A 9 -2.772 12.354 0.450 1.00 0.00 C ATOM 135 O PHE A 9 -3.439 13.208 1.004 1.00 0.00 O ATOM 136 CB PHE A 9 -0.617 11.139 1.103 1.00 0.00 C ATOM 137 CG PHE A 9 0.047 12.395 1.605 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.008 12.725 2.958 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.692 13.254 0.722 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.608 13.890 3.418 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.286 14.423 1.178 1.00 0.00 C ATOM 142 CZ PHE A 9 1.252 14.739 2.529 1.00 0.00 C ATOM 0 H PHE A 9 -2.037 9.238 0.480 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.378 11.355 2.287 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.237 10.283 1.660 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.350 10.983 0.058 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.493 12.069 3.655 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.731 13.009 -0.329 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.573 14.136 4.469 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.775 15.087 0.481 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.725 15.642 2.887 1.00 0.00 H new ATOM 152 N GLN A 10 -2.551 12.279 -0.875 1.00 0.00 N ATOM 153 CA GLN A 10 -3.111 13.273 -1.780 1.00 0.00 C ATOM 154 C GLN A 10 -4.641 13.335 -1.628 1.00 0.00 C ATOM 155 O GLN A 10 -5.197 14.403 -1.710 1.00 0.00 O ATOM 156 CB GLN A 10 -2.587 13.123 -3.242 1.00 0.00 C ATOM 157 CG GLN A 10 -3.110 11.911 -4.046 1.00 0.00 C ATOM 158 CD GLN A 10 -2.280 11.498 -5.309 1.00 0.00 C ATOM 159 OE1 GLN A 10 -1.105 11.808 -5.496 1.00 0.00 O ATOM 160 NE2 GLN A 10 -2.956 10.701 -6.158 1.00 0.00 N ATOM 0 H GLN A 10 -1.998 11.551 -1.327 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.746 14.258 -1.491 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.842 14.030 -3.790 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.499 13.066 -3.209 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.160 11.053 -3.376 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.130 12.127 -4.364 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.930 10.465 -5.970 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.494 10.333 -6.989 1.00 0.00 H new ATOM 169 N GLY A 11 -5.284 12.177 -1.372 1.00 0.00 N ATOM 170 CA GLY A 11 -6.742 12.145 -1.193 1.00 0.00 C ATOM 171 C GLY A 11 -7.274 13.072 -0.076 1.00 0.00 C ATOM 172 O GLY A 11 -7.823 14.136 -0.321 1.00 0.00 O ATOM 0 H GLY A 11 -4.824 11.271 -1.287 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.217 12.423 -2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.045 11.122 -0.973 1.00 0.00 H new ATOM 176 N ILE A 12 -7.117 12.604 1.178 1.00 0.00 N ATOM 177 CA ILE A 12 -7.697 13.379 2.280 1.00 0.00 C ATOM 178 C ILE A 12 -7.143 14.817 2.282 1.00 0.00 C ATOM 179 O ILE A 12 -7.836 15.775 2.602 1.00 0.00 O ATOM 180 CB ILE A 12 -7.543 12.683 3.661 1.00 0.00 C ATOM 181 CG1 ILE A 12 -6.158 12.827 4.333 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.992 11.217 3.609 1.00 0.00 C ATOM 183 CD1 ILE A 12 -5.022 12.106 3.604 1.00 0.00 C ATOM 0 H ILE A 12 -6.626 11.749 1.439 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.772 13.433 2.106 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.217 13.238 4.314 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.912 13.886 4.406 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.221 12.444 5.351 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.870 10.764 4.593 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.040 11.168 3.315 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.385 10.676 2.882 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.088 12.260 4.144 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.241 11.039 3.554 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.927 12.504 2.594 1.00 0.00 H new ATOM 195 N HIS A 13 -5.844 14.904 1.913 1.00 0.00 N ATOM 196 CA HIS A 13 -5.161 16.192 1.930 1.00 0.00 C ATOM 197 C HIS A 13 -5.868 17.179 0.988 1.00 0.00 C ATOM 198 O HIS A 13 -6.326 18.247 1.376 1.00 0.00 O ATOM 199 CB HIS A 13 -3.703 15.930 1.513 1.00 0.00 C ATOM 200 CG HIS A 13 -2.852 17.166 1.404 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.797 17.226 0.555 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.944 18.387 2.089 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.264 18.443 0.722 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.936 19.167 1.641 1.00 0.00 N ATOM 0 H HIS A 13 -5.272 14.115 1.610 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.182 16.647 2.920 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.248 15.254 2.237 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.700 15.417 0.551 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.680 18.653 2.833 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.399 18.802 0.185 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.724 20.119 1.940 1.00 0.00 H new ATOM 212 N GLU A 14 -5.890 16.727 -0.282 1.00 0.00 N ATOM 213 CA GLU A 14 -6.444 17.588 -1.309 1.00 0.00 C ATOM 214 C GLU A 14 -7.921 17.871 -1.002 1.00 0.00 C ATOM 215 O GLU A 14 -8.355 19.007 -1.047 1.00 0.00 O ATOM 216 CB GLU A 14 -6.250 16.953 -2.686 1.00 0.00 C ATOM 217 CG GLU A 14 -6.343 17.973 -3.830 1.00 0.00 C ATOM 218 CD GLU A 14 -6.521 17.260 -5.175 1.00 0.00 C ATOM 219 OE1 GLU A 14 -7.280 16.293 -5.214 1.00 0.00 O ATOM 220 OE2 GLU A 14 -5.894 17.674 -6.148 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.547 15.819 -0.596 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.919 18.543 -1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.277 16.462 -2.721 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.003 16.179 -2.833 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.181 18.647 -3.656 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.441 18.585 -3.853 1.00 0.00 H new ATOM 227 N ALA A 15 -8.649 16.809 -0.605 1.00 0.00 N ATOM 228 CA ALA A 15 -10.043 16.984 -0.199 1.00 0.00 C ATOM 229 C ALA A 15 -10.217 18.129 0.827 1.00 0.00 C ATOM 230 O ALA A 15 -10.797 19.166 0.534 1.00 0.00 O ATOM 231 CB ALA A 15 -10.597 15.668 0.359 1.00 0.00 C ATOM 0 H ALA A 15 -8.302 15.851 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.610 17.266 -1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.636 15.808 0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.542 14.896 -0.408 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.008 15.363 1.224 1.00 0.00 H new ATOM 237 N ILE A 16 -9.682 17.897 2.048 1.00 0.00 N ATOM 238 CA ILE A 16 -9.777 18.919 3.092 1.00 0.00 C ATOM 239 C ILE A 16 -9.270 20.285 2.589 1.00 0.00 C ATOM 240 O ILE A 16 -9.728 21.332 3.021 1.00 0.00 O ATOM 241 CB ILE A 16 -9.057 18.511 4.399 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.519 18.502 4.248 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.624 17.182 4.928 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.733 18.083 5.489 1.00 0.00 C ATOM 0 H ILE A 16 -9.199 17.041 2.320 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.836 19.012 3.332 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.260 19.273 5.152 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.257 17.830 3.431 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.195 19.501 3.956 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.108 16.907 5.848 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.689 17.295 5.129 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.477 16.401 4.182 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.665 18.112 5.271 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.955 18.767 6.308 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.017 17.070 5.775 1.00 0.00 H new ATOM 256 N LYS A 17 -8.286 20.222 1.675 1.00 0.00 N ATOM 257 CA LYS A 17 -7.697 21.451 1.174 1.00 0.00 C ATOM 258 C LYS A 17 -8.630 22.159 0.175 1.00 0.00 C ATOM 259 O LYS A 17 -8.665 23.380 0.145 1.00 0.00 O ATOM 260 CB LYS A 17 -6.308 21.194 0.567 1.00 0.00 C ATOM 261 CG LYS A 17 -5.473 22.468 0.325 1.00 0.00 C ATOM 262 CD LYS A 17 -5.135 23.239 1.618 1.00 0.00 C ATOM 263 CE LYS A 17 -6.079 24.421 1.922 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.837 25.631 1.122 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.901 19.361 1.287 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.566 22.123 2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.752 20.531 1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.430 20.669 -0.380 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.546 22.194 -0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.019 23.128 -0.349 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.161 22.544 2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.114 23.615 1.546 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.107 24.096 1.760 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.988 24.677 2.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.747 26.064 0.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.277 26.308 1.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.316 25.378 0.258 1.00 0.00 H new ATOM 278 N LEU A 18 -9.361 21.384 -0.631 1.00 0.00 N ATOM 279 CA LEU A 18 -10.246 21.957 -1.633 1.00 0.00 C ATOM 280 C LEU A 18 -11.491 22.495 -0.942 1.00 0.00 C ATOM 281 O LEU A 18 -11.929 23.601 -1.212 1.00 0.00 O ATOM 282 CB LEU A 18 -10.657 20.919 -2.693 1.00 0.00 C ATOM 283 CG LEU A 18 -9.567 20.564 -3.719 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.104 19.522 -4.714 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.030 21.798 -4.466 1.00 0.00 C ATOM 0 H LEU A 18 -9.354 20.364 -0.605 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.712 22.759 -2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.965 20.006 -2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.529 21.295 -3.228 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.726 20.143 -3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.327 19.275 -5.437 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.397 18.621 -4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.970 19.930 -5.236 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.264 21.488 -5.177 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.846 22.283 -5.001 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.599 22.498 -3.750 1.00 0.00 H new ATOM 297 N ILE A 19 -12.030 21.682 -0.017 1.00 0.00 N ATOM 298 CA ILE A 19 -13.184 22.175 0.719 1.00 0.00 C ATOM 299 C ILE A 19 -12.768 23.406 1.518 1.00 0.00 C ATOM 300 O ILE A 19 -13.428 24.425 1.467 1.00 0.00 O ATOM 301 CB ILE A 19 -13.849 21.101 1.608 1.00 0.00 C ATOM 302 CG1 ILE A 19 -15.159 21.583 2.266 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.908 20.575 2.690 1.00 0.00 C ATOM 304 CD1 ILE A 19 -16.243 21.982 1.260 1.00 0.00 C ATOM 0 H ILE A 19 -11.706 20.745 0.222 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.955 22.451 -0.001 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.091 20.289 0.923 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -15.545 20.791 2.908 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -14.940 22.436 2.908 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.424 19.823 3.287 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -12.030 20.128 2.223 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.597 21.398 3.333 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -17.134 22.310 1.796 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.877 22.795 0.634 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -16.491 21.125 0.634 1.00 0.00 H new ATOM 316 N ASN A 20 -11.636 23.303 2.233 1.00 0.00 N ATOM 317 CA ASN A 20 -11.231 24.436 3.068 1.00 0.00 C ATOM 318 C ASN A 20 -10.964 25.662 2.209 1.00 0.00 C ATOM 319 O ASN A 20 -11.272 26.779 2.586 1.00 0.00 O ATOM 320 CB ASN A 20 -9.962 24.161 3.891 1.00 0.00 C ATOM 321 CG ASN A 20 -10.302 23.394 5.167 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.382 23.512 5.729 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.308 22.632 5.611 1.00 0.00 N ATOM 0 H ASN A 20 -11.017 22.493 2.251 1.00 0.00 H new ATOM 0 HA ASN A 20 -12.061 24.603 3.755 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.253 23.588 3.294 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.476 25.103 4.145 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.420 22.098 6.473 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.433 22.581 5.090 1.00 0.00 H new ATOM 330 N ASN A 21 -10.354 25.427 1.041 1.00 0.00 N ATOM 331 CA ASN A 21 -10.018 26.601 0.241 1.00 0.00 C ATOM 332 C ASN A 21 -11.241 27.138 -0.518 1.00 0.00 C ATOM 333 O ASN A 21 -11.262 28.291 -0.915 1.00 0.00 O ATOM 334 CB ASN A 21 -8.891 26.274 -0.738 1.00 0.00 C ATOM 335 CG ASN A 21 -8.038 27.507 -0.994 1.00 0.00 C ATOM 336 OD1 ASN A 21 -6.927 27.582 -0.467 1.00 0.00 O ATOM 337 ND2 ASN A 21 -8.615 28.437 -1.767 1.00 0.00 N ATOM 0 H ASN A 21 -10.102 24.517 0.656 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.681 27.380 0.925 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.272 25.473 -0.335 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.310 25.912 -1.677 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.125 29.309 -1.967 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.544 28.273 -2.155 1.00 0.00 H new ATOM 344 N HIS A 22 -12.227 26.258 -0.722 1.00 0.00 N ATOM 345 CA HIS A 22 -13.475 26.657 -1.369 1.00 0.00 C ATOM 346 C HIS A 22 -14.298 27.520 -0.394 1.00 0.00 C ATOM 347 O HIS A 22 -14.718 28.622 -0.701 1.00 0.00 O ATOM 348 CB HIS A 22 -14.204 25.374 -1.813 1.00 0.00 C ATOM 349 CG HIS A 22 -15.565 25.626 -2.428 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.728 25.474 -1.753 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.886 25.989 -3.750 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.710 25.723 -2.631 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.233 26.038 -3.849 1.00 0.00 N ATOM 0 H HIS A 22 -12.184 25.276 -0.451 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.303 27.270 -2.254 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.582 24.845 -2.535 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.321 24.717 -0.951 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.182 26.192 -4.543 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.761 25.676 -2.389 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.778 26.268 -4.680 1.00 0.00 H new ATOM 361 N VAL A 23 -14.481 26.952 0.809 1.00 0.00 N ATOM 362 CA VAL A 23 -15.312 27.646 1.784 1.00 0.00 C ATOM 363 C VAL A 23 -14.602 28.892 2.335 1.00 0.00 C ATOM 364 O VAL A 23 -15.251 29.822 2.768 1.00 0.00 O ATOM 365 CB VAL A 23 -15.747 26.712 2.933 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.464 25.459 2.406 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.589 26.336 3.869 1.00 0.00 C ATOM 0 H VAL A 23 -14.085 26.062 1.112 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.213 27.971 1.263 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.459 27.281 3.531 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.755 24.826 3.245 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.353 25.756 1.850 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.793 24.905 1.749 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.957 25.678 4.657 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.813 25.823 3.300 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.174 27.240 4.315 1.00 0.00 H new ATOM 377 N GLN A 24 -13.258 28.884 2.339 1.00 0.00 N ATOM 378 CA GLN A 24 -12.555 30.082 2.795 1.00 0.00 C ATOM 379 C GLN A 24 -12.382 31.017 1.600 1.00 0.00 C ATOM 380 CB GLN A 24 -11.236 29.662 3.451 1.00 0.00 C ATOM 381 CG GLN A 24 -10.538 30.788 4.240 1.00 0.00 C ATOM 382 CD GLN A 24 -11.229 31.072 5.587 1.00 0.00 C ATOM 383 OE1 GLN A 24 -11.115 30.268 6.502 1.00 0.00 O ATOM 384 NE2 GLN A 24 -11.904 32.231 5.653 1.00 0.00 N ATOM 0 H GLN A 24 -12.668 28.104 2.048 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.116 30.629 3.552 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.427 28.826 4.124 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.558 29.300 2.678 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.498 30.513 4.418 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.529 31.698 3.640 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.947 32.843 4.838 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.373 32.499 6.518 1.00 0.00 H new