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 21 ASN : amide:sc= -0.0761 K(o=-2.2,f=0.61) USER MOD Set 1.2: A 24 GLN : amide:sc= -2.13! K(o=-2.2!,f=0.61) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -164:sc= -0.629 (180deg=-0.493) USER MOD Set 2.2: A 10 GLN : amide:sc= -0.327 K(o=-1.1,f=-0.46) USER MOD Set 2.3: A 13 HIS : no HD1:sc= -0.106 X(o=-1.1,f=-0.83) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.604 K(o=-0.6,f=-1.2) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 1.380 3.425 -4.996 1.00 0.00 N ATOM 30 CA ASN A 3 0.196 4.162 -5.437 1.00 0.00 C ATOM 31 C ASN A 3 -0.856 4.262 -4.322 1.00 0.00 C ATOM 32 O ASN A 3 -1.583 5.233 -4.237 1.00 0.00 O ATOM 33 CB ASN A 3 -0.424 3.512 -6.690 1.00 0.00 C ATOM 34 CG ASN A 3 0.653 3.145 -7.721 1.00 0.00 C ATOM 35 OD1 ASN A 3 1.133 2.029 -7.703 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.040 4.088 -8.584 1.00 0.00 N ATOM 0 HA ASN A 3 0.522 5.171 -5.689 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.975 2.617 -6.403 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.142 4.197 -7.140 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.769 3.885 -9.268 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.606 5.011 -8.559 1.00 0.00 H new ATOM 43 N ALA A 4 -0.895 3.205 -3.479 1.00 0.00 N ATOM 44 CA ALA A 4 -1.716 3.181 -2.266 1.00 0.00 C ATOM 45 C ALA A 4 -1.454 4.420 -1.392 1.00 0.00 C ATOM 46 O ALA A 4 -2.299 5.289 -1.229 1.00 0.00 O ATOM 47 CB ALA A 4 -1.449 1.885 -1.481 1.00 0.00 C ATOM 0 H ALA A 4 -0.357 2.351 -3.628 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.766 3.205 -2.557 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.062 1.873 -0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.699 1.025 -2.102 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.396 1.838 -1.204 1.00 0.00 H new ATOM 53 N LEU A 5 -0.209 4.444 -0.869 1.00 0.00 N ATOM 54 CA LEU A 5 0.174 5.545 0.003 1.00 0.00 C ATOM 55 C LEU A 5 -0.083 6.883 -0.705 1.00 0.00 C ATOM 56 O LEU A 5 -0.618 7.812 -0.130 1.00 0.00 O ATOM 57 CB LEU A 5 1.643 5.403 0.455 1.00 0.00 C ATOM 58 CG LEU A 5 1.972 6.060 1.817 1.00 0.00 C ATOM 59 CD1 LEU A 5 1.772 7.584 1.843 1.00 0.00 C ATOM 60 CD2 LEU A 5 1.220 5.397 2.981 1.00 0.00 C ATOM 0 H LEU A 5 0.511 3.741 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.438 5.518 0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.890 4.343 0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.287 5.841 -0.308 1.00 0.00 H new ATOM 0 HG LEU A 5 3.040 5.887 1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.024 7.967 2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.419 8.049 1.098 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.732 7.818 1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.484 5.893 3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.146 5.483 2.816 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.495 4.344 3.039 1.00 0.00 H new ATOM 72 N LYS A 6 0.290 6.968 -1.987 1.00 0.00 N ATOM 73 CA LYS A 6 0.077 8.245 -2.672 1.00 0.00 C ATOM 74 C LYS A 6 -1.402 8.658 -2.793 1.00 0.00 C ATOM 75 O LYS A 6 -1.710 9.836 -2.685 1.00 0.00 O ATOM 76 CB LYS A 6 0.726 8.183 -4.053 1.00 0.00 C ATOM 77 CG LYS A 6 2.242 8.038 -3.943 1.00 0.00 C ATOM 78 CD LYS A 6 2.939 9.200 -3.217 1.00 0.00 C ATOM 79 CE LYS A 6 2.699 10.577 -3.866 1.00 0.00 C ATOM 80 NZ LYS A 6 1.496 11.312 -3.436 1.00 0.00 N1+ ATOM 0 H LYS A 6 0.713 6.222 -2.540 1.00 0.00 H new ATOM 0 HA LYS A 6 0.543 9.015 -2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.317 7.342 -4.613 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.484 9.086 -4.613 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.469 7.110 -3.419 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.660 7.949 -4.946 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.591 9.231 -2.184 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.011 9.006 -3.187 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.569 11.203 -3.667 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.645 10.439 -4.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.293 12.073 -4.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.687 10.660 -3.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.658 11.722 -2.494 1.00 0.00 H new ATOM 94 N LYS A 7 -2.212 7.607 -3.059 1.00 0.00 N ATOM 95 CA LYS A 7 -3.658 7.724 -3.223 1.00 0.00 C ATOM 96 C LYS A 7 -4.225 8.378 -1.958 1.00 0.00 C ATOM 97 O LYS A 7 -4.587 9.534 -1.976 1.00 0.00 O ATOM 98 CB LYS A 7 -4.327 6.352 -3.540 1.00 0.00 C ATOM 99 CG LYS A 7 -4.437 6.031 -5.048 1.00 0.00 C ATOM 100 CD LYS A 7 -5.205 4.725 -5.378 1.00 0.00 C ATOM 101 CE LYS A 7 -4.384 3.424 -5.302 1.00 0.00 C ATOM 102 NZ LYS A 7 -5.176 2.209 -5.533 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.867 6.653 -3.164 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.883 8.351 -4.086 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.756 5.562 -3.053 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.326 6.339 -3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.932 6.864 -5.548 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.432 5.961 -5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.049 4.640 -4.693 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.618 4.813 -6.383 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.581 3.469 -6.038 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.914 3.359 -4.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.559 1.375 -5.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.927 2.142 -4.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.604 2.249 -6.480 1.00 0.00 H new ATOM 116 N VAL A 8 -4.193 7.594 -0.856 1.00 0.00 N ATOM 117 CA VAL A 8 -4.759 8.055 0.416 1.00 0.00 C ATOM 118 C VAL A 8 -4.295 9.482 0.745 1.00 0.00 C ATOM 119 O VAL A 8 -5.077 10.326 1.129 1.00 0.00 O ATOM 120 CB VAL A 8 -4.432 7.058 1.562 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.934 6.767 1.745 1.00 0.00 C ATOM 122 CG2 VAL A 8 -5.030 7.496 2.908 1.00 0.00 C ATOM 0 H VAL A 8 -3.788 6.658 -0.828 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.844 8.088 0.314 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.904 6.130 1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.798 6.062 2.565 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.532 6.338 0.827 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.408 7.694 1.972 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.773 6.766 3.675 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.628 8.470 3.185 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.114 7.563 2.820 1.00 0.00 H new ATOM 132 N PHE A 9 -2.960 9.634 0.534 1.00 0.00 N ATOM 133 CA PHE A 9 -2.298 10.881 0.911 1.00 0.00 C ATOM 134 C PHE A 9 -2.982 12.054 0.202 1.00 0.00 C ATOM 135 O PHE A 9 -3.519 12.946 0.825 1.00 0.00 O ATOM 136 CB PHE A 9 -0.784 10.808 0.597 1.00 0.00 C ATOM 137 CG PHE A 9 -0.024 12.038 1.036 1.00 0.00 C ATOM 138 CD1 PHE A 9 -0.029 12.435 2.371 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.686 12.810 0.118 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.665 13.568 2.776 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.384 13.943 0.521 1.00 0.00 C ATOM 142 CZ PHE A 9 1.377 14.320 1.853 1.00 0.00 C ATOM 0 H PHE A 9 -2.352 8.928 0.119 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.389 11.038 1.986 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.360 9.932 1.088 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.648 10.669 -0.476 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.578 11.856 3.099 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.694 12.523 -0.923 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.650 13.865 3.814 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.931 14.528 -0.204 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.923 15.195 2.172 1.00 0.00 H new ATOM 152 N GLN A 10 -2.930 11.959 -1.137 1.00 0.00 N ATOM 153 CA GLN A 10 -3.580 12.990 -1.932 1.00 0.00 C ATOM 154 C GLN A 10 -5.106 12.974 -1.731 1.00 0.00 C ATOM 155 O GLN A 10 -5.752 13.954 -2.009 1.00 0.00 O ATOM 156 CB GLN A 10 -3.238 12.855 -3.427 1.00 0.00 C ATOM 157 CG GLN A 10 -1.755 13.075 -3.784 1.00 0.00 C ATOM 158 CD GLN A 10 -1.203 14.424 -3.273 1.00 0.00 C ATOM 159 OE1 GLN A 10 -1.858 15.448 -3.226 1.00 0.00 O ATOM 160 NE2 GLN A 10 0.066 14.352 -2.853 1.00 0.00 N ATOM 0 H GLN A 10 -2.468 11.216 -1.662 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.197 13.949 -1.582 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.532 11.860 -3.762 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.840 13.571 -3.987 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.162 12.263 -3.363 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.637 13.027 -4.867 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.574 13.469 -2.913 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.525 15.180 -2.473 1.00 0.00 H new ATOM 169 N GLY A 11 -5.666 11.854 -1.251 1.00 0.00 N ATOM 170 CA GLY A 11 -7.108 11.801 -1.039 1.00 0.00 C ATOM 171 C GLY A 11 -7.550 12.815 0.025 1.00 0.00 C ATOM 172 O GLY A 11 -8.114 13.859 -0.258 1.00 0.00 O ATOM 0 H GLY A 11 -5.158 11.003 -1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.624 12.006 -1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.396 10.796 -0.730 1.00 0.00 H new ATOM 176 N ILE A 12 -7.250 12.455 1.282 1.00 0.00 N ATOM 177 CA ILE A 12 -7.630 13.337 2.376 1.00 0.00 C ATOM 178 C ILE A 12 -6.985 14.720 2.168 1.00 0.00 C ATOM 179 O ILE A 12 -7.582 15.757 2.396 1.00 0.00 O ATOM 180 CB ILE A 12 -7.324 12.696 3.757 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.877 12.840 4.277 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.787 11.234 3.809 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.846 12.027 3.497 1.00 0.00 C ATOM 0 H ILE A 12 -6.767 11.598 1.552 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.710 13.486 2.373 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.912 13.295 4.453 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.594 13.892 4.243 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.847 12.535 5.323 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.558 10.815 4.789 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.862 11.186 3.636 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.270 10.661 3.039 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.857 12.185 3.927 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.101 10.969 3.551 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.844 12.346 2.455 1.00 0.00 H new ATOM 195 N HIS A 13 -5.723 14.700 1.701 1.00 0.00 N ATOM 196 CA HIS A 13 -5.012 15.964 1.546 1.00 0.00 C ATOM 197 C HIS A 13 -5.750 16.903 0.590 1.00 0.00 C ATOM 198 O HIS A 13 -6.030 18.041 0.932 1.00 0.00 O ATOM 199 CB HIS A 13 -3.608 15.660 1.032 1.00 0.00 C ATOM 200 CG HIS A 13 -2.785 16.858 0.665 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.849 16.795 -0.291 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.797 18.166 1.210 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.285 18.006 -0.351 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.840 18.852 0.543 1.00 0.00 N ATOM 0 H HIS A 13 -5.203 13.863 1.438 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.956 16.473 2.508 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.075 15.094 1.795 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.691 15.015 0.157 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.438 18.539 1.996 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.487 18.273 -1.028 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.585 19.829 0.689 1.00 0.00 H new ATOM 212 N GLU A 14 -6.013 16.396 -0.622 1.00 0.00 N ATOM 213 CA GLU A 14 -6.643 17.289 -1.583 1.00 0.00 C ATOM 214 C GLU A 14 -8.067 17.652 -1.114 1.00 0.00 C ATOM 215 O GLU A 14 -8.465 18.798 -1.150 1.00 0.00 O ATOM 216 CB GLU A 14 -6.643 16.618 -2.949 1.00 0.00 C ATOM 217 CG GLU A 14 -6.834 17.601 -4.111 1.00 0.00 C ATOM 218 CD GLU A 14 -7.175 16.816 -5.386 1.00 0.00 C ATOM 219 OE1 GLU A 14 -7.958 15.873 -5.288 1.00 0.00 O ATOM 220 OE2 GLU A 14 -6.653 17.158 -6.448 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.816 15.447 -0.938 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.085 18.222 -1.659 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.701 16.086 -3.084 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.438 15.872 -2.979 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.632 18.306 -3.879 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.926 18.186 -4.261 1.00 0.00 H new ATOM 227 N ALA A 15 -8.755 16.610 -0.601 1.00 0.00 N ATOM 228 CA ALA A 15 -10.093 16.808 -0.049 1.00 0.00 C ATOM 229 C ALA A 15 -10.140 17.993 0.928 1.00 0.00 C ATOM 230 O ALA A 15 -10.746 19.015 0.646 1.00 0.00 O ATOM 231 CB ALA A 15 -10.601 15.536 0.641 1.00 0.00 C ATOM 0 H ALA A 15 -8.410 15.651 -0.562 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.750 17.038 -0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.599 15.713 1.042 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.640 14.721 -0.082 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.926 15.268 1.454 1.00 0.00 H new ATOM 237 N ILE A 16 -9.466 17.828 2.081 1.00 0.00 N ATOM 238 CA ILE A 16 -9.485 18.878 3.100 1.00 0.00 C ATOM 239 C ILE A 16 -9.063 20.244 2.532 1.00 0.00 C ATOM 240 O ILE A 16 -9.483 21.281 3.013 1.00 0.00 O ATOM 241 CB ILE A 16 -8.614 18.526 4.326 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.104 18.514 3.993 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.113 17.221 4.966 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.190 18.155 5.161 1.00 0.00 C ATOM 0 H ILE A 16 -8.919 17.001 2.321 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.521 18.948 3.431 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.724 19.315 5.070 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.931 17.804 3.184 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.822 19.498 3.619 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.494 16.979 5.830 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.148 17.345 5.285 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.052 16.412 4.238 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.152 18.173 4.829 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.327 18.878 5.965 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.438 17.157 5.524 1.00 0.00 H new ATOM 256 N LYS A 17 -8.164 20.181 1.530 1.00 0.00 N ATOM 257 CA LYS A 17 -7.588 21.384 0.968 1.00 0.00 C ATOM 258 C LYS A 17 -8.610 22.104 0.080 1.00 0.00 C ATOM 259 O LYS A 17 -8.712 23.315 0.134 1.00 0.00 O ATOM 260 CB LYS A 17 -6.292 21.009 0.222 1.00 0.00 C ATOM 261 CG LYS A 17 -5.459 22.167 -0.355 1.00 0.00 C ATOM 262 CD LYS A 17 -4.955 23.206 0.674 1.00 0.00 C ATOM 263 CE LYS A 17 -6.009 24.295 0.962 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.563 25.632 1.390 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.834 19.313 1.108 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.327 22.090 1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.659 20.444 0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.554 20.339 -0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.597 21.747 -0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.059 22.685 -1.103 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.695 22.699 1.603 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.044 23.673 0.300 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.605 24.422 0.058 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.677 23.910 1.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.391 26.242 1.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.026 25.551 2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.956 26.048 0.654 1.00 0.00 H new ATOM 278 N LEU A 18 -9.320 21.305 -0.732 1.00 0.00 N ATOM 279 CA LEU A 18 -10.316 21.869 -1.632 1.00 0.00 C ATOM 280 C LEU A 18 -11.460 22.445 -0.806 1.00 0.00 C ATOM 281 O LEU A 18 -11.859 23.580 -0.985 1.00 0.00 O ATOM 282 CB LEU A 18 -10.848 20.799 -2.607 1.00 0.00 C ATOM 283 CG LEU A 18 -9.859 20.385 -3.712 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.482 19.309 -4.614 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.388 21.577 -4.560 1.00 0.00 C ATOM 0 H LEU A 18 -9.221 20.291 -0.779 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.854 22.659 -2.225 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.125 19.913 -2.036 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.758 21.174 -3.075 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.980 19.977 -3.213 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.770 19.028 -5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.732 18.433 -4.016 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.387 19.702 -5.077 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.693 21.228 -5.323 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.248 22.045 -5.039 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.889 22.304 -3.920 1.00 0.00 H new ATOM 297 N ILE A 19 -11.949 21.605 0.135 1.00 0.00 N ATOM 298 CA ILE A 19 -12.998 22.158 0.992 1.00 0.00 C ATOM 299 C ILE A 19 -12.486 23.414 1.715 1.00 0.00 C ATOM 300 O ILE A 19 -13.140 24.438 1.705 1.00 0.00 O ATOM 301 CB ILE A 19 -13.615 21.123 1.958 1.00 0.00 C ATOM 302 CG1 ILE A 19 -14.835 21.689 2.707 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.601 20.562 2.954 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.785 20.597 3.201 1.00 0.00 C ATOM 0 H ILE A 19 -11.665 20.640 0.306 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.824 22.451 0.344 1.00 0.00 H new ATOM 0 HB ILE A 19 -13.948 20.298 1.327 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.492 22.278 3.557 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.378 22.366 2.048 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.093 19.840 3.606 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.793 20.070 2.412 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.193 21.375 3.555 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.626 21.055 3.721 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -16.153 20.023 2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -15.254 19.934 3.884 1.00 0.00 H new ATOM 316 N ASN A 20 -11.284 23.320 2.300 1.00 0.00 N ATOM 317 CA ASN A 20 -10.769 24.442 3.080 1.00 0.00 C ATOM 318 C ASN A 20 -10.447 25.638 2.174 1.00 0.00 C ATOM 319 O ASN A 20 -10.406 26.761 2.636 1.00 0.00 O ATOM 320 CB ASN A 20 -9.488 24.090 3.863 1.00 0.00 C ATOM 321 CG ASN A 20 -9.749 23.243 5.132 1.00 0.00 C ATOM 322 OD1 ASN A 20 -10.794 23.323 5.768 1.00 0.00 O ATOM 323 ND2 ASN A 20 -8.719 22.436 5.455 1.00 0.00 N ATOM 0 H ASN A 20 -10.671 22.506 2.249 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.559 24.691 3.788 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.809 23.546 3.206 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.983 25.012 4.150 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.779 21.837 6.279 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.879 22.424 4.876 1.00 0.00 H new ATOM 330 N ASN A 21 -10.161 25.364 0.889 1.00 0.00 N ATOM 331 CA ASN A 21 -9.841 26.479 -0.008 1.00 0.00 C ATOM 332 C ASN A 21 -11.112 27.051 -0.633 1.00 0.00 C ATOM 333 O ASN A 21 -11.146 28.182 -1.061 1.00 0.00 O ATOM 334 CB ASN A 21 -8.894 26.040 -1.134 1.00 0.00 C ATOM 335 CG ASN A 21 -8.083 27.221 -1.661 1.00 0.00 C ATOM 336 OD1 ASN A 21 -8.514 28.352 -1.703 1.00 0.00 O ATOM 337 ND2 ASN A 21 -6.822 26.926 -1.960 1.00 0.00 N ATOM 0 H ASN A 21 -10.145 24.435 0.469 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.349 27.242 0.595 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.220 25.267 -0.766 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.471 25.599 -1.947 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.177 27.666 -2.238 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.499 25.960 -1.912 1.00 0.00 H new ATOM 344 N HIS A 22 -12.141 26.206 -0.685 1.00 0.00 N ATOM 345 CA HIS A 22 -13.409 26.592 -1.282 1.00 0.00 C ATOM 346 C HIS A 22 -14.203 27.462 -0.293 1.00 0.00 C ATOM 347 O HIS A 22 -14.848 28.424 -0.662 1.00 0.00 O ATOM 348 CB HIS A 22 -14.167 25.300 -1.637 1.00 0.00 C ATOM 349 CG HIS A 22 -15.529 25.589 -2.219 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.674 24.987 -1.853 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.841 26.518 -3.243 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.645 25.512 -2.602 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.170 26.441 -3.456 1.00 0.00 N ATOM 0 H HIS A 22 -12.117 25.254 -0.321 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.259 27.184 -2.185 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.582 24.721 -2.352 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.277 24.686 -0.743 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.145 27.165 -3.756 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.685 25.228 -2.533 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.711 26.981 -4.132 1.00 0.00 H new ATOM 361 N VAL A 23 -14.126 27.024 0.976 1.00 0.00 N ATOM 362 CA VAL A 23 -14.851 27.754 2.013 1.00 0.00 C ATOM 363 C VAL A 23 -14.022 28.928 2.568 1.00 0.00 C ATOM 364 O VAL A 23 -14.479 29.619 3.465 1.00 0.00 O ATOM 365 CB VAL A 23 -15.230 26.821 3.186 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.039 25.597 2.730 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.012 26.409 4.033 1.00 0.00 C ATOM 0 H VAL A 23 -13.597 26.211 1.291 1.00 0.00 H new ATOM 0 HA VAL A 23 -15.754 28.145 1.545 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.881 27.410 3.832 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.278 24.976 3.594 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -16.962 25.928 2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.452 25.017 2.018 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.336 25.754 4.842 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.294 25.882 3.405 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.543 27.299 4.452 1.00 0.00 H new ATOM 377 N GLN A 24 -12.778 29.050 2.087 1.00 0.00 N ATOM 378 CA GLN A 24 -11.955 30.174 2.505 1.00 0.00 C ATOM 379 C GLN A 24 -12.273 31.392 1.617 1.00 0.00 C ATOM 380 CB GLN A 24 -10.484 29.746 2.415 1.00 0.00 C ATOM 381 CG GLN A 24 -9.462 30.901 2.518 1.00 0.00 C ATOM 382 CD GLN A 24 -8.968 31.464 1.167 1.00 0.00 C ATOM 383 OE1 GLN A 24 -8.481 32.587 1.068 1.00 0.00 O ATOM 384 NE2 GLN A 24 -8.949 30.587 0.155 1.00 0.00 N ATOM 0 H GLN A 24 -12.338 28.405 1.431 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.163 30.465 3.535 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.280 29.028 3.210 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.329 29.227 1.469 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.912 31.713 3.089 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.599 30.552 3.085 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.363 29.663 0.273 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.520 30.844 -0.734 1.00 0.00 H new