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= -0.0238 K(o=-0.024,f=0.57) 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=-0.17) 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= -0.238 K(o=-0.24,f=-1.4!) USER MOD Single : A 21 ASN : amide:sc= -0.0271 X(o=-0.027,f=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0187 X(o=-0.019,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 2.171 3.874 -4.875 1.00 0.00 N ATOM 30 CA ASN A 3 1.002 4.652 -5.299 1.00 0.00 C ATOM 31 C ASN A 3 -0.064 4.776 -4.196 1.00 0.00 C ATOM 32 O ASN A 3 -0.804 5.742 -4.153 1.00 0.00 O ATOM 33 CB ASN A 3 0.357 4.015 -6.549 1.00 0.00 C ATOM 34 CG ASN A 3 1.207 4.237 -7.804 1.00 0.00 C ATOM 35 OD1 ASN A 3 2.434 4.130 -7.761 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.517 4.584 -8.891 1.00 0.00 N ATOM 0 HA ASN A 3 1.366 5.654 -5.527 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.224 2.946 -6.384 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.635 4.440 -6.702 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.006 4.782 -9.764 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.500 4.652 -8.849 1.00 0.00 H new ATOM 43 N ALA A 4 -0.118 3.734 -3.338 1.00 0.00 N ATOM 44 CA ALA A 4 -1.099 3.681 -2.258 1.00 0.00 C ATOM 45 C ALA A 4 -0.911 4.867 -1.310 1.00 0.00 C ATOM 46 O ALA A 4 -1.803 5.679 -1.106 1.00 0.00 O ATOM 47 CB ALA A 4 -0.949 2.363 -1.486 1.00 0.00 C ATOM 0 H ALA A 4 0.506 2.928 -3.380 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.100 3.734 -2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.683 2.327 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.112 1.524 -2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.055 2.300 -1.065 1.00 0.00 H new ATOM 53 N LEU A 5 0.334 4.929 -0.785 1.00 0.00 N ATOM 54 CA LEU A 5 0.654 5.998 0.147 1.00 0.00 C ATOM 55 C LEU A 5 0.381 7.340 -0.523 1.00 0.00 C ATOM 56 O LEU A 5 -0.309 8.178 0.024 1.00 0.00 O ATOM 57 CB LEU A 5 2.101 5.905 0.663 1.00 0.00 C ATOM 58 CG LEU A 5 2.333 6.569 2.041 1.00 0.00 C ATOM 59 CD1 LEU A 5 2.074 8.084 2.071 1.00 0.00 C ATOM 60 CD2 LEU A 5 1.552 5.865 3.160 1.00 0.00 C ATOM 0 H LEU A 5 1.092 4.277 -0.987 1.00 0.00 H new ATOM 0 HA LEU A 5 0.016 5.898 1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.384 4.854 0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.764 6.369 -0.067 1.00 0.00 H new ATOM 0 HG LEU A 5 3.400 6.443 2.225 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.261 8.465 3.075 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.739 8.581 1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.038 8.282 1.795 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.745 6.365 4.109 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.485 5.905 2.940 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.870 4.825 3.227 1.00 0.00 H new ATOM 72 N LYS A 6 0.900 7.508 -1.747 1.00 0.00 N ATOM 73 CA LYS A 6 0.640 8.789 -2.415 1.00 0.00 C ATOM 74 C LYS A 6 -0.884 9.117 -2.510 1.00 0.00 C ATOM 75 O LYS A 6 -1.315 10.215 -2.210 1.00 0.00 O ATOM 76 CB LYS A 6 1.355 8.786 -3.781 1.00 0.00 C ATOM 77 CG LYS A 6 2.795 9.332 -3.699 1.00 0.00 C ATOM 78 CD LYS A 6 3.736 8.557 -2.759 1.00 0.00 C ATOM 79 CE LYS A 6 5.114 9.233 -2.591 1.00 0.00 C ATOM 80 NZ LYS A 6 5.972 9.276 -3.792 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.461 6.830 -2.263 1.00 0.00 H new ATOM 0 HA LYS A 6 1.049 9.601 -1.814 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.378 7.769 -4.172 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.782 9.387 -4.488 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.225 9.330 -4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.755 10.371 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.264 8.459 -1.781 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.877 7.548 -3.147 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.954 10.255 -2.248 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.656 8.713 -1.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.868 9.751 -3.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.167 8.307 -4.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.486 9.801 -4.547 1.00 0.00 H new ATOM 94 N LYS A 7 -1.629 8.075 -2.928 1.00 0.00 N ATOM 95 CA LYS A 7 -3.076 8.157 -3.140 1.00 0.00 C ATOM 96 C LYS A 7 -3.812 8.655 -1.892 1.00 0.00 C ATOM 97 O LYS A 7 -4.571 9.594 -1.969 1.00 0.00 O ATOM 98 CB LYS A 7 -3.658 6.785 -3.557 1.00 0.00 C ATOM 99 CG LYS A 7 -3.654 6.540 -5.072 1.00 0.00 C ATOM 100 CD LYS A 7 -3.872 5.063 -5.446 1.00 0.00 C ATOM 101 CE LYS A 7 -5.171 4.442 -4.882 1.00 0.00 C ATOM 102 NZ LYS A 7 -6.424 5.145 -5.206 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.238 7.154 -3.127 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.229 8.877 -3.944 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.085 5.996 -3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.681 6.709 -3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.435 7.144 -5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.704 6.877 -5.486 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.884 4.975 -6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.022 4.482 -5.089 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.248 3.418 -5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.081 4.386 -3.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.226 4.641 -4.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.385 6.115 -4.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.547 5.177 -6.238 1.00 0.00 H new ATOM 116 N VAL A 8 -3.589 7.966 -0.762 1.00 0.00 N ATOM 117 CA VAL A 8 -4.321 8.345 0.451 1.00 0.00 C ATOM 118 C VAL A 8 -3.974 9.782 0.872 1.00 0.00 C ATOM 119 O VAL A 8 -4.824 10.552 1.282 1.00 0.00 O ATOM 120 CB VAL A 8 -4.045 7.320 1.576 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.553 7.099 1.849 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.759 7.678 2.887 1.00 0.00 C ATOM 0 H VAL A 8 -2.942 7.184 -0.664 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.391 8.329 0.245 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.456 6.384 1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.434 6.368 2.649 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.069 6.729 0.945 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.094 8.042 2.147 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.531 6.926 3.642 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.418 8.654 3.232 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.835 7.708 2.718 1.00 0.00 H new ATOM 132 N PHE A 9 -2.664 10.070 0.704 1.00 0.00 N ATOM 133 CA PHE A 9 -2.126 11.366 1.100 1.00 0.00 C ATOM 134 C PHE A 9 -2.865 12.493 0.335 1.00 0.00 C ATOM 135 O PHE A 9 -3.622 13.273 0.875 1.00 0.00 O ATOM 136 CB PHE A 9 -0.605 11.323 0.844 1.00 0.00 C ATOM 137 CG PHE A 9 0.112 12.520 1.398 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.339 12.637 2.768 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.548 13.532 0.551 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.989 13.753 3.285 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.204 14.643 1.062 1.00 0.00 C ATOM 142 CZ PHE A 9 1.421 14.759 2.431 1.00 0.00 C ATOM 0 H PHE A 9 -1.980 9.428 0.303 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.285 11.581 2.157 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.191 10.419 1.290 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.423 11.261 -0.229 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.007 11.854 3.434 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.375 13.453 -0.512 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.157 13.837 4.349 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.547 15.420 0.395 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.924 15.628 2.828 1.00 0.00 H new ATOM 152 N GLN A 10 -2.639 12.457 -0.988 1.00 0.00 N ATOM 153 CA GLN A 10 -3.312 13.396 -1.874 1.00 0.00 C ATOM 154 C GLN A 10 -4.844 13.281 -1.765 1.00 0.00 C ATOM 155 O GLN A 10 -5.537 14.216 -2.103 1.00 0.00 O ATOM 156 CB GLN A 10 -2.847 13.184 -3.328 1.00 0.00 C ATOM 157 CG GLN A 10 -1.345 13.459 -3.517 1.00 0.00 C ATOM 158 CD GLN A 10 -0.853 13.263 -4.960 1.00 0.00 C ATOM 159 OE1 GLN A 10 -1.359 12.445 -5.738 1.00 0.00 O ATOM 160 NE2 GLN A 10 0.167 14.033 -5.301 1.00 0.00 N ATOM 0 H GLN A 10 -2.010 11.801 -1.451 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.040 14.405 -1.563 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.065 12.159 -3.629 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.418 13.838 -3.987 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.131 14.482 -3.206 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.779 12.800 -2.858 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.554 14.695 -4.628 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.567 13.965 -6.237 1.00 0.00 H new ATOM 169 N GLY A 11 -5.343 12.134 -1.280 1.00 0.00 N ATOM 170 CA GLY A 11 -6.782 12.012 -1.095 1.00 0.00 C ATOM 171 C GLY A 11 -7.302 13.005 -0.047 1.00 0.00 C ATOM 172 O GLY A 11 -7.906 14.017 -0.359 1.00 0.00 O ATOM 0 H GLY A 11 -4.793 11.315 -1.021 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.288 12.186 -2.045 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.025 10.995 -0.786 1.00 0.00 H new ATOM 176 N ILE A 12 -7.046 12.657 1.226 1.00 0.00 N ATOM 177 CA ILE A 12 -7.565 13.491 2.310 1.00 0.00 C ATOM 178 C ILE A 12 -6.995 14.921 2.226 1.00 0.00 C ATOM 179 O ILE A 12 -7.649 15.900 2.571 1.00 0.00 O ATOM 180 CB ILE A 12 -7.336 12.836 3.699 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.936 13.030 4.325 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.744 11.356 3.700 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.818 12.281 3.610 1.00 0.00 C ATOM 0 H ILE A 12 -6.507 11.841 1.516 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.645 13.571 2.187 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.999 13.397 4.357 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.698 14.094 4.331 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.968 12.705 5.365 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.570 10.931 4.689 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.801 11.270 3.449 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.151 10.815 2.963 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.871 12.473 4.115 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.028 11.212 3.626 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.754 12.622 2.577 1.00 0.00 H new ATOM 195 N HIS A 13 -5.732 14.978 1.758 1.00 0.00 N ATOM 196 CA HIS A 13 -5.036 16.254 1.669 1.00 0.00 C ATOM 197 C HIS A 13 -5.754 17.175 0.682 1.00 0.00 C ATOM 198 O HIS A 13 -6.106 18.296 1.019 1.00 0.00 O ATOM 199 CB HIS A 13 -3.589 15.987 1.236 1.00 0.00 C ATOM 200 CG HIS A 13 -2.742 17.220 1.050 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.740 17.249 0.148 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.778 18.449 1.727 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.170 18.458 0.268 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.776 19.203 1.211 1.00 0.00 N ATOM 0 H HIS A 13 -5.193 14.170 1.445 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.031 16.755 2.637 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.115 15.348 1.981 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.603 15.429 0.300 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.468 18.737 2.506 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.328 18.792 -0.320 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.529 20.154 1.485 1.00 0.00 H new ATOM 212 N GLU A 14 -5.930 16.650 -0.549 1.00 0.00 N ATOM 213 CA GLU A 14 -6.576 17.531 -1.518 1.00 0.00 C ATOM 214 C GLU A 14 -8.019 17.845 -1.054 1.00 0.00 C ATOM 215 O GLU A 14 -8.417 18.990 -0.970 1.00 0.00 O ATOM 216 CB GLU A 14 -6.435 16.945 -2.929 1.00 0.00 C ATOM 217 CG GLU A 14 -6.552 18.001 -4.046 1.00 0.00 C ATOM 218 CD GLU A 14 -7.993 18.453 -4.313 1.00 0.00 C ATOM 219 OE1 GLU A 14 -8.911 17.799 -3.812 1.00 0.00 O ATOM 220 OE2 GLU A 14 -8.168 19.451 -5.015 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.663 15.718 -0.866 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.082 18.501 -1.572 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.470 16.445 -3.012 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.202 16.184 -3.077 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.951 18.870 -3.778 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.131 17.594 -4.965 1.00 0.00 H new ATOM 227 N ALA A 15 -8.721 16.770 -0.637 1.00 0.00 N ATOM 228 CA ALA A 15 -10.089 16.923 -0.140 1.00 0.00 C ATOM 229 C ALA A 15 -10.232 18.080 0.872 1.00 0.00 C ATOM 230 O ALA A 15 -10.924 19.058 0.634 1.00 0.00 O ATOM 231 CB ALA A 15 -10.570 15.613 0.492 1.00 0.00 C ATOM 0 H ALA A 15 -8.368 15.813 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.712 17.171 -0.999 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.589 15.738 0.858 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.548 14.819 -0.255 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.916 15.348 1.323 1.00 0.00 H new ATOM 237 N ILE A 16 -9.549 17.935 2.026 1.00 0.00 N ATOM 238 CA ILE A 16 -9.612 18.994 3.031 1.00 0.00 C ATOM 239 C ILE A 16 -9.151 20.340 2.439 1.00 0.00 C ATOM 240 O ILE A 16 -9.616 21.402 2.813 1.00 0.00 O ATOM 241 CB ILE A 16 -8.814 18.646 4.307 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.287 18.669 4.071 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.331 17.332 4.920 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.443 18.294 5.286 1.00 0.00 C ATOM 0 H ILE A 16 -8.974 17.129 2.271 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.656 19.087 3.330 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.987 19.428 5.047 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.050 17.984 3.257 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.000 19.668 3.742 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.759 17.100 5.818 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.384 17.441 5.178 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.216 16.524 4.198 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.386 18.339 5.023 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.644 18.992 6.098 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.695 17.283 5.606 1.00 0.00 H new ATOM 256 N LYS A 17 -8.179 20.249 1.519 1.00 0.00 N ATOM 257 CA LYS A 17 -7.650 21.479 0.963 1.00 0.00 C ATOM 258 C LYS A 17 -8.690 22.164 0.051 1.00 0.00 C ATOM 259 O LYS A 17 -8.770 23.384 0.020 1.00 0.00 O ATOM 260 CB LYS A 17 -6.303 21.198 0.278 1.00 0.00 C ATOM 261 CG LYS A 17 -5.522 22.436 -0.193 1.00 0.00 C ATOM 262 CD LYS A 17 -5.159 23.451 0.916 1.00 0.00 C ATOM 263 CE LYS A 17 -6.288 24.468 1.170 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.909 25.839 1.504 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.769 19.384 1.167 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.452 22.196 1.760 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.675 20.637 0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.482 20.555 -0.584 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.602 22.103 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.111 22.949 -0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.942 22.914 1.840 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.250 23.983 0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.915 24.502 0.279 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.907 24.085 1.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.766 26.411 1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.342 25.840 2.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.349 26.244 0.726 1.00 0.00 H new ATOM 278 N LEU A 18 -9.481 21.352 -0.651 1.00 0.00 N ATOM 279 CA LEU A 18 -10.442 21.839 -1.619 1.00 0.00 C ATOM 280 C LEU A 18 -11.607 22.458 -0.861 1.00 0.00 C ATOM 281 O LEU A 18 -11.978 23.600 -1.074 1.00 0.00 O ATOM 282 CB LEU A 18 -10.921 20.681 -2.510 1.00 0.00 C ATOM 283 CG LEU A 18 -11.955 21.116 -3.567 1.00 0.00 C ATOM 284 CD1 LEU A 18 -11.315 22.009 -4.633 1.00 0.00 C ATOM 285 CD2 LEU A 18 -12.613 19.903 -4.223 1.00 0.00 C ATOM 0 H LEU A 18 -9.467 20.336 -0.558 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.987 22.590 -2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.061 20.238 -3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.358 19.904 -1.882 1.00 0.00 H new ATOM 0 HG LEU A 18 -12.724 21.692 -3.053 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -12.069 22.300 -5.365 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.904 22.902 -4.161 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.516 21.462 -5.133 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -13.338 20.239 -4.964 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.851 19.295 -4.710 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.120 19.309 -3.463 1.00 0.00 H new ATOM 297 N ILE A 19 -12.148 21.649 0.068 1.00 0.00 N ATOM 298 CA ILE A 19 -13.243 22.175 0.873 1.00 0.00 C ATOM 299 C ILE A 19 -12.776 23.432 1.617 1.00 0.00 C ATOM 300 O ILE A 19 -13.442 24.448 1.592 1.00 0.00 O ATOM 301 CB ILE A 19 -13.842 21.110 1.813 1.00 0.00 C ATOM 302 CG1 ILE A 19 -15.110 21.621 2.518 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.825 20.602 2.838 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.960 20.484 3.096 1.00 0.00 C ATOM 0 H ILE A 19 -11.862 20.690 0.266 1.00 0.00 H new ATOM 0 HA ILE A 19 -14.060 22.459 0.209 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.121 20.267 1.181 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.826 22.302 3.320 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.709 22.194 1.810 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.295 19.854 3.477 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.977 20.155 2.319 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.478 21.435 3.450 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.842 20.900 3.582 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -16.270 19.816 2.292 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -15.373 19.926 3.825 1.00 0.00 H new ATOM 316 N ASN A 20 -11.590 23.352 2.237 1.00 0.00 N ATOM 317 CA ASN A 20 -11.141 24.484 3.049 1.00 0.00 C ATOM 318 C ASN A 20 -10.870 25.719 2.206 1.00 0.00 C ATOM 319 O ASN A 20 -11.081 26.839 2.642 1.00 0.00 O ATOM 320 CB ASN A 20 -9.851 24.188 3.821 1.00 0.00 C ATOM 321 CG ASN A 20 -10.158 23.376 5.069 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.188 23.569 5.720 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.210 22.514 5.409 1.00 0.00 N ATOM 0 H ASN A 20 -10.954 22.556 2.196 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.961 24.661 3.745 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.156 23.641 3.185 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.362 25.122 4.098 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.307 21.958 6.259 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.383 22.407 4.821 1.00 0.00 H new ATOM 330 N ASN A 21 -10.339 25.463 1.004 1.00 0.00 N ATOM 331 CA ASN A 21 -10.052 26.600 0.138 1.00 0.00 C ATOM 332 C ASN A 21 -11.361 27.189 -0.415 1.00 0.00 C ATOM 333 O ASN A 21 -11.542 28.393 -0.475 1.00 0.00 O ATOM 334 CB ASN A 21 -9.077 26.166 -0.957 1.00 0.00 C ATOM 335 CG ASN A 21 -8.905 27.248 -2.007 1.00 0.00 C ATOM 336 OD1 ASN A 21 -8.402 28.331 -1.725 1.00 0.00 O ATOM 337 ND2 ASN A 21 -9.307 26.887 -3.217 1.00 0.00 N ATOM 0 H ASN A 21 -10.113 24.541 0.631 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.571 27.399 0.703 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.110 25.931 -0.513 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.441 25.253 -1.429 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.207 27.532 -4.001 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.716 25.964 -3.364 1.00 0.00 H new ATOM 344 N HIS A 22 -12.271 26.285 -0.786 1.00 0.00 N ATOM 345 CA HIS A 22 -13.536 26.670 -1.394 1.00 0.00 C ATOM 346 C HIS A 22 -14.347 27.508 -0.396 1.00 0.00 C ATOM 347 O HIS A 22 -14.853 28.573 -0.705 1.00 0.00 O ATOM 348 CB HIS A 22 -14.289 25.396 -1.824 1.00 0.00 C ATOM 349 CG HIS A 22 -15.647 25.725 -2.414 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.818 25.345 -1.862 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.930 26.450 -3.584 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.782 25.821 -2.663 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.278 26.495 -3.713 1.00 0.00 N ATOM 0 H HIS A 22 -12.149 25.279 -0.673 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.370 27.282 -2.280 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.695 24.851 -2.558 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.415 24.739 -0.964 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.207 26.890 -4.256 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.838 25.680 -2.486 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.806 26.950 -4.458 1.00 0.00 H new ATOM 361 N VAL A 23 -14.424 26.978 0.837 1.00 0.00 N ATOM 362 CA VAL A 23 -15.237 27.651 1.849 1.00 0.00 C ATOM 363 C VAL A 23 -14.521 28.872 2.471 1.00 0.00 C ATOM 364 O VAL A 23 -15.089 29.535 3.323 1.00 0.00 O ATOM 365 CB VAL A 23 -15.636 26.680 2.984 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.361 25.426 2.469 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.449 26.317 3.892 1.00 0.00 C ATOM 0 H VAL A 23 -13.955 26.125 1.143 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.129 28.001 1.328 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.353 27.224 3.599 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.616 24.782 3.310 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.272 25.721 1.948 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.709 24.885 1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.783 25.633 4.672 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.670 25.838 3.299 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.051 27.223 4.350 1.00 0.00 H new ATOM 377 N GLN A 24 -13.256 29.121 2.097 1.00 0.00 N ATOM 378 CA GLN A 24 -12.504 30.187 2.762 1.00 0.00 C ATOM 379 C GLN A 24 -12.996 31.587 2.307 1.00 0.00 C ATOM 380 CB GLN A 24 -11.013 29.904 2.518 1.00 0.00 C ATOM 381 CG GLN A 24 -10.005 31.009 2.867 1.00 0.00 C ATOM 382 CD GLN A 24 -8.606 30.388 2.834 1.00 0.00 C ATOM 383 OE1 GLN A 24 -7.829 30.514 1.883 1.00 0.00 O ATOM 384 NE2 GLN A 24 -8.305 29.643 3.890 1.00 0.00 N ATOM 0 H GLN A 24 -12.751 28.619 1.366 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.670 30.199 3.839 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.744 29.014 3.087 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.888 29.658 1.464 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.076 31.831 2.154 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.217 31.423 3.853 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.968 29.559 4.660 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.410 29.155 3.931 1.00 0.00 H new