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 3 ASN : amide:sc= -0.272 K(o=0.74,f=-1.6!) USER MOD Set 1.2: A 7 LYS NZ :NH3+ -165:sc= 1.02 (180deg=0.374) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,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= -0.173 K(o=-0.17,f=-0.95) USER MOD Single : A 21 ASN : amide:sc= -0.0228 X(o=-0.023,f=-0.4) USER MOD Single : A 22 HIS : no HD1:sc= -0.0359 X(o=-0.036,f=0) USER MOD Single : A 24 GLN : amide:sc=-0.00407 X(o=-0.0041,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 1.327 3.194 -4.908 1.00 0.00 N ATOM 30 CA ASN A 3 0.141 3.884 -5.413 1.00 0.00 C ATOM 31 C ASN A 3 -1.003 3.926 -4.367 1.00 0.00 C ATOM 32 O ASN A 3 -2.024 4.566 -4.552 1.00 0.00 O ATOM 33 CB ASN A 3 -0.333 3.143 -6.691 1.00 0.00 C ATOM 34 CG ASN A 3 -1.300 4.000 -7.516 1.00 0.00 C ATOM 35 OD1 ASN A 3 -1.622 5.101 -7.126 1.00 0.00 O ATOM 36 ND2 ASN A 3 -1.805 3.468 -8.622 1.00 0.00 N ATOM 0 HA ASN A 3 0.401 4.919 -5.633 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.531 2.880 -7.301 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.822 2.210 -6.411 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.487 3.989 -9.173 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.511 2.538 -8.921 1.00 0.00 H new ATOM 43 N ALA A 4 -0.836 3.153 -3.285 1.00 0.00 N ATOM 44 CA ALA A 4 -1.785 3.191 -2.181 1.00 0.00 C ATOM 45 C ALA A 4 -1.516 4.437 -1.324 1.00 0.00 C ATOM 46 O ALA A 4 -2.349 5.320 -1.193 1.00 0.00 O ATOM 47 CB ALA A 4 -1.644 1.900 -1.366 1.00 0.00 C ATOM 0 H ALA A 4 -0.060 2.503 -3.158 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.809 3.254 -2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.350 1.915 -0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.854 1.042 -2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.628 1.824 -0.978 1.00 0.00 H new ATOM 53 N LEU A 5 -0.280 4.440 -0.775 1.00 0.00 N ATOM 54 CA LEU A 5 0.105 5.511 0.134 1.00 0.00 C ATOM 55 C LEU A 5 -0.101 6.858 -0.561 1.00 0.00 C ATOM 56 O LEU A 5 -0.721 7.763 -0.028 1.00 0.00 O ATOM 57 CB LEU A 5 1.550 5.305 0.622 1.00 0.00 C ATOM 58 CG LEU A 5 1.932 6.164 1.850 1.00 0.00 C ATOM 59 CD1 LEU A 5 3.092 5.522 2.617 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.297 7.612 1.485 1.00 0.00 C ATOM 0 H LEU A 5 0.436 3.734 -0.945 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.525 5.498 1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.691 4.253 0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.234 5.535 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 5 1.044 6.203 2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.346 6.141 3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.797 4.530 2.958 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.959 5.438 1.962 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.555 8.161 2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.149 7.612 0.805 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.446 8.091 1.000 1.00 0.00 H new ATOM 72 N LYS A 6 0.388 6.934 -1.808 1.00 0.00 N ATOM 73 CA LYS A 6 0.175 8.188 -2.529 1.00 0.00 C ATOM 74 C LYS A 6 -1.325 8.554 -2.679 1.00 0.00 C ATOM 75 O LYS A 6 -1.693 9.703 -2.525 1.00 0.00 O ATOM 76 CB LYS A 6 0.874 8.133 -3.893 1.00 0.00 C ATOM 77 CG LYS A 6 2.405 8.050 -3.781 1.00 0.00 C ATOM 78 CD LYS A 6 3.017 9.232 -2.996 1.00 0.00 C ATOM 79 CE LYS A 6 4.426 9.659 -3.454 1.00 0.00 C ATOM 80 NZ LYS A 6 4.440 10.395 -4.730 1.00 0.00 N1+ ATOM 0 H LYS A 6 0.895 6.201 -2.304 1.00 0.00 H new ATOM 0 HA LYS A 6 0.618 8.985 -1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.509 7.269 -4.448 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.605 9.018 -4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.678 7.115 -3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.836 8.023 -4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.349 10.089 -3.080 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.060 8.964 -1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.876 10.282 -2.681 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.051 8.771 -3.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.419 10.649 -4.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.040 9.796 -5.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.871 11.260 -4.638 1.00 0.00 H new ATOM 94 N LYS A 7 -2.128 7.507 -2.983 1.00 0.00 N ATOM 95 CA LYS A 7 -3.564 7.732 -3.168 1.00 0.00 C ATOM 96 C LYS A 7 -4.197 8.337 -1.918 1.00 0.00 C ATOM 97 O LYS A 7 -4.751 9.404 -1.996 1.00 0.00 O ATOM 98 CB LYS A 7 -4.334 6.453 -3.540 1.00 0.00 C ATOM 99 CG LYS A 7 -4.525 6.283 -5.052 1.00 0.00 C ATOM 100 CD LYS A 7 -5.549 5.184 -5.375 1.00 0.00 C ATOM 101 CE LYS A 7 -5.066 3.794 -4.977 1.00 0.00 C ATOM 102 NZ LYS A 7 -3.948 3.450 -5.836 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.816 6.543 -3.099 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.641 8.430 -4.002 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.800 5.588 -3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.311 6.471 -3.056 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.855 7.227 -5.486 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.569 6.037 -5.514 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.484 5.401 -4.858 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.765 5.197 -6.443 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.762 3.780 -3.930 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.869 3.065 -5.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.760 2.429 -5.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.178 3.696 -6.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.104 3.978 -5.535 1.00 0.00 H new ATOM 116 N VAL A 8 -4.100 7.614 -0.783 1.00 0.00 N ATOM 117 CA VAL A 8 -4.741 8.145 0.426 1.00 0.00 C ATOM 118 C VAL A 8 -4.274 9.599 0.712 1.00 0.00 C ATOM 119 O VAL A 8 -5.062 10.506 0.901 1.00 0.00 O ATOM 120 CB VAL A 8 -4.498 7.145 1.587 1.00 0.00 C ATOM 121 CG1 VAL A 8 -3.022 6.790 1.816 1.00 0.00 C ATOM 122 CG2 VAL A 8 -5.137 7.586 2.908 1.00 0.00 C ATOM 0 H VAL A 8 -3.617 6.721 -0.682 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.820 8.230 0.295 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.999 6.239 1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.941 6.087 2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.613 6.336 0.913 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.463 7.695 2.053 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.930 6.843 3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.722 8.547 3.210 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.215 7.682 2.777 1.00 0.00 H new ATOM 132 N PHE A 9 -2.927 9.713 0.688 1.00 0.00 N ATOM 133 CA PHE A 9 -2.255 10.964 1.025 1.00 0.00 C ATOM 134 C PHE A 9 -2.852 12.144 0.237 1.00 0.00 C ATOM 135 O PHE A 9 -3.317 13.106 0.820 1.00 0.00 O ATOM 136 CB PHE A 9 -0.739 10.815 0.790 1.00 0.00 C ATOM 137 CG PHE A 9 0.025 12.035 1.249 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.190 12.304 2.607 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.561 12.923 0.323 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.886 13.432 3.034 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.249 14.052 0.740 1.00 0.00 C ATOM 142 CZ PHE A 9 1.417 14.308 2.096 1.00 0.00 C ATOM 0 H PHE A 9 -2.296 8.951 0.439 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.415 11.185 2.080 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.374 9.937 1.322 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.551 10.647 -0.270 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.228 11.628 3.338 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.440 12.731 -0.733 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.012 13.625 4.089 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.656 14.735 0.009 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.958 15.185 2.419 1.00 0.00 H new ATOM 152 N GLN A 10 -2.839 11.997 -1.109 1.00 0.00 N ATOM 153 CA GLN A 10 -3.419 13.000 -2.001 1.00 0.00 C ATOM 154 C GLN A 10 -4.924 13.131 -1.705 1.00 0.00 C ATOM 155 O GLN A 10 -5.463 14.214 -1.714 1.00 0.00 O ATOM 156 CB GLN A 10 -3.057 12.744 -3.511 1.00 0.00 C ATOM 157 CG GLN A 10 -3.729 11.525 -4.221 1.00 0.00 C ATOM 158 CD GLN A 10 -3.176 11.030 -5.617 1.00 0.00 C ATOM 159 OE1 GLN A 10 -3.871 10.877 -6.615 1.00 0.00 O ATOM 160 NE2 GLN A 10 -1.896 10.639 -5.631 1.00 0.00 N ATOM 0 H GLN A 10 -2.433 11.194 -1.589 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.972 13.973 -1.801 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.311 13.642 -4.074 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.976 12.619 -3.581 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.681 10.680 -3.534 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.783 11.767 -4.355 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.315 10.765 -4.802 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.501 10.215 -6.471 1.00 0.00 H new ATOM 169 N GLY A 11 -5.538 11.969 -1.423 1.00 0.00 N ATOM 170 CA GLY A 11 -6.964 11.929 -1.101 1.00 0.00 C ATOM 171 C GLY A 11 -7.370 12.909 0.014 1.00 0.00 C ATOM 172 O GLY A 11 -7.921 13.968 -0.240 1.00 0.00 O ATOM 0 H GLY A 11 -5.073 11.061 -1.413 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.538 12.156 -2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.232 10.916 -0.799 1.00 0.00 H new ATOM 176 N ILE A 12 -7.113 12.511 1.273 1.00 0.00 N ATOM 177 CA ILE A 12 -7.587 13.357 2.374 1.00 0.00 C ATOM 178 C ILE A 12 -6.984 14.774 2.282 1.00 0.00 C ATOM 179 O ILE A 12 -7.610 15.759 2.659 1.00 0.00 O ATOM 180 CB ILE A 12 -7.374 12.718 3.774 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.943 12.824 4.347 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.894 11.275 3.827 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.889 12.039 3.563 1.00 0.00 C ATOM 0 H ILE A 12 -6.612 11.664 1.541 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.667 13.445 2.258 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.978 13.335 4.439 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.652 13.874 4.373 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.950 12.470 5.378 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.726 10.864 4.823 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.961 11.264 3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.364 10.670 3.091 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.914 12.169 4.033 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.152 10.981 3.558 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.849 12.407 2.538 1.00 0.00 H new ATOM 195 N HIS A 13 -5.727 14.828 1.786 1.00 0.00 N ATOM 196 CA HIS A 13 -5.007 16.098 1.728 1.00 0.00 C ATOM 197 C HIS A 13 -5.738 17.087 0.819 1.00 0.00 C ATOM 198 O HIS A 13 -6.133 18.163 1.240 1.00 0.00 O ATOM 199 CB HIS A 13 -3.576 15.845 1.228 1.00 0.00 C ATOM 200 CG HIS A 13 -2.735 17.099 1.099 1.00 0.00 C ATOM 201 ND1 HIS A 13 -2.409 17.672 -0.079 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.087 17.813 2.124 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.582 18.687 0.205 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.366 18.792 1.530 1.00 0.00 N ATOM 0 H HIS A 13 -5.210 14.023 1.431 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.962 16.537 2.725 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.080 15.157 1.912 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.624 15.351 0.258 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.153 17.617 3.184 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.144 19.339 -0.536 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -0.773 19.478 1.997 1.00 0.00 H new ATOM 212 N GLU A 14 -5.848 16.649 -0.450 1.00 0.00 N ATOM 213 CA GLU A 14 -6.415 17.520 -1.465 1.00 0.00 C ATOM 214 C GLU A 14 -7.888 17.801 -1.136 1.00 0.00 C ATOM 215 O GLU A 14 -8.358 18.920 -1.233 1.00 0.00 O ATOM 216 CB GLU A 14 -6.240 16.907 -2.862 1.00 0.00 C ATOM 217 CG GLU A 14 -6.239 17.977 -3.966 1.00 0.00 C ATOM 218 CD GLU A 14 -6.374 17.326 -5.350 1.00 0.00 C ATOM 219 OE1 GLU A 14 -7.465 16.841 -5.643 1.00 0.00 O ATOM 220 OE2 GLU A 14 -5.398 17.322 -6.110 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.559 15.727 -0.777 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.884 18.472 -1.469 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.305 16.349 -2.898 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.044 16.195 -3.048 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.061 18.675 -3.805 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.316 18.555 -3.919 1.00 0.00 H new ATOM 227 N ALA A 15 -8.568 16.734 -0.664 1.00 0.00 N ATOM 228 CA ALA A 15 -9.952 16.897 -0.229 1.00 0.00 C ATOM 229 C ALA A 15 -10.084 18.051 0.789 1.00 0.00 C ATOM 230 O ALA A 15 -10.629 19.105 0.498 1.00 0.00 O ATOM 231 CB ALA A 15 -10.481 15.581 0.359 1.00 0.00 C ATOM 0 H ALA A 15 -8.191 15.790 -0.580 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.557 17.156 -1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.514 15.715 0.680 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.435 14.799 -0.399 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.870 15.293 1.214 1.00 0.00 H new ATOM 237 N ILE A 16 -9.538 17.794 1.998 1.00 0.00 N ATOM 238 CA ILE A 16 -9.607 18.792 3.067 1.00 0.00 C ATOM 239 C ILE A 16 -9.092 20.164 2.607 1.00 0.00 C ATOM 240 O ILE A 16 -9.515 21.188 3.113 1.00 0.00 O ATOM 241 CB ILE A 16 -8.895 18.355 4.371 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.358 18.261 4.249 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.495 17.042 4.900 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.594 19.531 4.647 1.00 0.00 C ATOM 0 H ILE A 16 -9.060 16.928 2.246 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.667 18.881 3.303 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.077 19.149 5.095 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.010 17.436 4.871 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.106 18.012 3.218 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.982 16.751 5.817 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.556 17.184 5.107 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.373 16.259 4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.524 19.364 4.527 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.906 20.358 4.010 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.809 19.774 5.688 1.00 0.00 H new ATOM 256 N LYS A 17 -8.126 20.123 1.667 1.00 0.00 N ATOM 257 CA LYS A 17 -7.497 21.359 1.218 1.00 0.00 C ATOM 258 C LYS A 17 -8.396 22.170 0.268 1.00 0.00 C ATOM 259 O LYS A 17 -8.441 23.388 0.364 1.00 0.00 O ATOM 260 CB LYS A 17 -6.133 21.048 0.584 1.00 0.00 C ATOM 261 CG LYS A 17 -5.239 22.267 0.313 1.00 0.00 C ATOM 262 CD LYS A 17 -4.837 23.045 1.581 1.00 0.00 C ATOM 263 CE LYS A 17 -5.825 24.182 1.908 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.260 25.397 2.512 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.780 19.272 1.223 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.343 21.992 2.092 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.595 20.363 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.300 20.525 -0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.336 21.935 -0.199 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.760 22.943 -0.365 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.786 22.357 2.425 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.839 23.461 1.448 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.334 24.466 0.987 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.585 23.788 2.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.021 26.085 2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.801 25.155 3.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.558 25.812 1.866 1.00 0.00 H new ATOM 278 N LEU A 18 -9.059 21.436 -0.641 1.00 0.00 N ATOM 279 CA LEU A 18 -9.961 22.032 -1.618 1.00 0.00 C ATOM 280 C LEU A 18 -11.191 22.553 -0.879 1.00 0.00 C ATOM 281 O LEU A 18 -11.581 23.692 -1.036 1.00 0.00 O ATOM 282 CB LEU A 18 -10.376 21.020 -2.714 1.00 0.00 C ATOM 283 CG LEU A 18 -9.292 20.711 -3.769 1.00 0.00 C ATOM 284 CD1 LEU A 18 -9.804 19.694 -4.806 1.00 0.00 C ATOM 285 CD2 LEU A 18 -8.780 21.976 -4.476 1.00 0.00 C ATOM 0 H LEU A 18 -8.980 20.422 -0.713 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.446 22.849 -2.124 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.668 20.087 -2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.259 21.404 -3.225 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.451 20.276 -3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.021 19.494 -5.537 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.075 18.766 -4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.679 20.101 -5.313 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.020 21.702 -5.207 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.609 22.471 -4.982 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.348 22.654 -3.740 1.00 0.00 H new ATOM 297 N ILE A 19 -11.761 21.667 -0.033 1.00 0.00 N ATOM 298 CA ILE A 19 -12.930 22.146 0.709 1.00 0.00 C ATOM 299 C ILE A 19 -12.544 23.377 1.536 1.00 0.00 C ATOM 300 O ILE A 19 -13.227 24.385 1.520 1.00 0.00 O ATOM 301 CB ILE A 19 -13.609 21.061 1.578 1.00 0.00 C ATOM 302 CG1 ILE A 19 -14.909 21.560 2.242 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.672 20.507 2.653 1.00 0.00 C ATOM 304 CD1 ILE A 19 -16.013 21.906 1.239 1.00 0.00 C ATOM 0 H ILE A 19 -11.463 20.707 0.140 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.685 22.424 -0.026 1.00 0.00 H new ATOM 0 HB ILE A 19 -13.862 20.258 0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -15.276 20.794 2.925 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -14.686 22.442 2.843 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.195 19.749 3.236 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.798 20.061 2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.355 21.316 3.311 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.897 22.250 1.776 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.664 22.694 0.572 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -16.264 21.021 0.655 1.00 0.00 H new ATOM 316 N ASN A 20 -11.386 23.267 2.220 1.00 0.00 N ATOM 317 CA ASN A 20 -10.939 24.380 3.053 1.00 0.00 C ATOM 318 C ASN A 20 -10.701 25.627 2.194 1.00 0.00 C ATOM 319 O ASN A 20 -10.988 26.727 2.615 1.00 0.00 O ATOM 320 CB ASN A 20 -9.640 24.069 3.826 1.00 0.00 C ATOM 321 CG ASN A 20 -9.881 23.365 5.178 1.00 0.00 C ATOM 322 OD1 ASN A 20 -10.864 23.583 5.871 1.00 0.00 O ATOM 323 ND2 ASN A 20 -8.874 22.573 5.558 1.00 0.00 N ATOM 0 H ASN A 20 -10.773 22.452 2.210 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.734 24.553 3.778 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.000 23.440 3.207 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.099 24.999 4.001 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.902 22.114 6.469 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.078 22.427 4.937 1.00 0.00 H new ATOM 330 N ASN A 21 -10.128 25.428 0.997 1.00 0.00 N ATOM 331 CA ASN A 21 -9.849 26.608 0.173 1.00 0.00 C ATOM 332 C ASN A 21 -11.131 27.152 -0.487 1.00 0.00 C ATOM 333 O ASN A 21 -11.215 28.325 -0.783 1.00 0.00 O ATOM 334 CB ASN A 21 -8.776 26.291 -0.882 1.00 0.00 C ATOM 335 CG ASN A 21 -8.535 27.496 -1.811 1.00 0.00 C ATOM 336 OD1 ASN A 21 -9.246 27.733 -2.772 1.00 0.00 O ATOM 337 ND2 ASN A 21 -7.520 28.288 -1.463 1.00 0.00 N ATOM 0 H ASN A 21 -9.865 24.526 0.600 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.464 27.389 0.829 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.844 26.019 -0.386 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.087 25.429 -1.473 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.317 29.126 -2.008 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.947 28.056 -0.652 1.00 0.00 H new ATOM 344 N HIS A 22 -12.100 26.264 -0.707 1.00 0.00 N ATOM 345 CA HIS A 22 -13.326 26.621 -1.413 1.00 0.00 C ATOM 346 C HIS A 22 -14.276 27.393 -0.474 1.00 0.00 C ATOM 347 O HIS A 22 -15.046 28.230 -0.903 1.00 0.00 O ATOM 348 CB HIS A 22 -14.042 25.337 -1.887 1.00 0.00 C ATOM 349 CG HIS A 22 -13.530 24.781 -3.209 1.00 0.00 C ATOM 350 ND1 HIS A 22 -14.319 24.074 -4.045 1.00 0.00 N ATOM 351 CD2 HIS A 22 -12.239 24.833 -3.779 1.00 0.00 C ATOM 352 CE1 HIS A 22 -13.545 23.701 -5.078 1.00 0.00 C ATOM 353 NE2 HIS A 22 -12.281 24.144 -4.950 1.00 0.00 N ATOM 0 H HIS A 22 -12.058 25.291 -0.405 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.066 27.247 -2.267 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.934 24.571 -1.119 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -15.108 25.544 -1.983 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.376 25.330 -3.361 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -13.896 23.114 -5.914 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.510 23.993 -5.600 1.00 0.00 H new ATOM 361 N VAL A 23 -14.206 26.998 0.814 1.00 0.00 N ATOM 362 CA VAL A 23 -15.064 27.647 1.807 1.00 0.00 C ATOM 363 C VAL A 23 -14.361 28.851 2.474 1.00 0.00 C ATOM 364 O VAL A 23 -14.955 29.516 3.306 1.00 0.00 O ATOM 365 CB VAL A 23 -15.502 26.642 2.902 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.207 25.403 2.322 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.352 26.239 3.843 1.00 0.00 C ATOM 0 H VAL A 23 -13.592 26.267 1.173 1.00 0.00 H new ATOM 0 HA VAL A 23 -15.943 28.010 1.274 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.234 27.177 3.507 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.492 24.733 3.133 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.099 25.713 1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.530 24.884 1.644 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.721 25.534 4.588 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.555 25.771 3.264 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.964 27.126 4.344 1.00 0.00 H new ATOM 377 N GLN A 24 -13.067 29.023 2.154 1.00 0.00 N ATOM 378 CA GLN A 24 -12.278 30.124 2.696 1.00 0.00 C ATOM 379 C GLN A 24 -12.407 31.369 1.786 1.00 0.00 C ATOM 380 CB GLN A 24 -10.815 29.650 2.764 1.00 0.00 C ATOM 381 CG GLN A 24 -9.789 30.729 3.120 1.00 0.00 C ATOM 382 CD GLN A 24 -10.088 31.310 4.499 1.00 0.00 C ATOM 383 OE1 GLN A 24 -9.961 30.633 5.512 1.00 0.00 O ATOM 384 NE2 GLN A 24 -10.411 32.599 4.491 1.00 0.00 N ATOM 0 H GLN A 24 -12.552 28.410 1.522 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.632 30.404 3.688 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.745 28.849 3.500 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.545 29.221 1.799 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.785 30.304 3.107 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.810 31.521 2.372 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.499 33.097 3.605 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.571 33.090 5.371 1.00 0.00 H new