USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 207 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 10 GLN : amide:sc= 1.13 K(o=1.1,f=-1.5) USER MOD Set 1.2: A 24 ASN : amide:sc= -0.012 K(o=1.1,f=-0.054) USER MOD Single : A 1 CYS N :NH3+ 136:sc= 0.173 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0811 K(o=-0.081,f=-1.9!) USER MOD Single : A 6 GLN : amide:sc= 0.371 K(o=0.37,f=-3.9!) USER MOD Single : A 7 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.346) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.0895 F(o=-0.94,f=-0.089) USER MOD Single : A 17 SER OG : rot 141:sc= 1.3 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.699 K(o=-0.7,f=-7.6!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.064 9.689 3.711 1.00 0.00 N ATOM 2 CA CYS A 1 -4.678 8.462 2.953 1.00 0.00 C ATOM 3 C CYS A 1 -3.193 8.542 2.714 1.00 0.00 C ATOM 4 O CYS A 1 -2.654 9.645 2.623 1.00 0.00 O ATOM 5 CB CYS A 1 -5.489 8.382 1.611 1.00 0.00 C ATOM 6 SG CYS A 1 -5.387 9.769 0.394 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.937 10.085 3.308 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.223 9.445 4.709 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.301 10.393 3.644 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.910 7.554 3.510 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.177 7.473 1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.540 8.255 1.873 1.00 0.00 H new ATOM 13 N ARG A 2 -2.508 7.384 2.620 1.00 0.00 N ATOM 14 CA ARG A 2 -1.085 7.199 2.414 1.00 0.00 C ATOM 15 C ARG A 2 -0.619 7.370 0.980 1.00 0.00 C ATOM 16 O ARG A 2 -1.341 7.071 0.029 1.00 0.00 O ATOM 17 CB ARG A 2 -0.695 5.755 2.828 1.00 0.00 C ATOM 18 CG ARG A 2 0.785 5.606 3.189 1.00 0.00 C ATOM 19 CD ARG A 2 1.155 6.332 4.492 1.00 0.00 C ATOM 20 NE ARG A 2 0.358 5.618 5.543 1.00 0.00 N ATOM 21 CZ ARG A 2 0.048 6.041 6.773 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.149 7.293 7.213 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.362 5.161 7.679 1.00 0.00 N ATOM 0 H ARG A 2 -2.991 6.489 2.695 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.610 7.974 3.016 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.302 5.453 3.682 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.933 5.074 2.011 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.026 4.547 3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.394 5.997 2.374 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.225 6.272 4.693 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.898 7.390 4.446 1.00 0.00 H new ATOM 0 HE ARG A 2 0.009 4.694 5.288 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.488 8.026 6.591 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.113 7.519 8.173 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.438 4.174 7.433 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.601 5.472 8.620 1.00 0.00 H new ATOM 37 N ILE A 3 0.636 7.837 0.788 1.00 0.00 N ATOM 38 CA ILE A 3 1.246 8.067 -0.492 1.00 0.00 C ATOM 39 C ILE A 3 1.851 6.823 -1.204 1.00 0.00 C ATOM 40 O ILE A 3 2.167 5.809 -0.574 1.00 0.00 O ATOM 41 CB ILE A 3 2.272 9.183 -0.318 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.396 8.883 0.718 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.515 10.488 0.021 1.00 0.00 C ATOM 44 CD1 ILE A 3 3.066 8.818 2.218 1.00 0.00 C ATOM 0 H ILE A 3 1.255 8.065 1.566 1.00 0.00 H new ATOM 0 HA ILE A 3 0.449 8.353 -1.178 1.00 0.00 H new ATOM 0 HB ILE A 3 2.811 9.281 -1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.842 7.927 0.443 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.166 9.643 0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.230 11.300 0.150 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.830 10.733 -0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.950 10.352 0.943 1.00 0.00 H new ATOM 0 HD11 ILE A 3 3.973 8.599 2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.660 9.776 2.543 1.00 0.00 H new ATOM 0 HD13 ILE A 3 2.331 8.033 2.395 1.00 0.00 H new ATOM 71 N ASN A 5 4.298 4.086 -2.956 1.00 0.00 N ATOM 72 CA ASN A 5 5.555 3.406 -2.658 1.00 0.00 C ATOM 73 C ASN A 5 5.924 3.534 -1.183 1.00 0.00 C ATOM 74 O ASN A 5 7.075 3.427 -0.766 1.00 0.00 O ATOM 75 CB ASN A 5 6.709 3.658 -3.679 1.00 0.00 C ATOM 76 CG ASN A 5 6.319 3.076 -5.043 1.00 0.00 C ATOM 77 OD1 ASN A 5 5.355 2.329 -5.174 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.073 3.387 -6.114 1.00 0.00 N ATOM 0 HA ASN A 5 5.376 2.343 -2.820 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.902 4.727 -3.769 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.630 3.196 -3.324 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.842 3.002 -7.030 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.876 4.008 -6.010 1.00 0.00 H new ATOM 85 N GLN A 6 4.865 3.703 -0.353 1.00 0.00 N ATOM 86 CA GLN A 6 4.918 3.701 1.101 1.00 0.00 C ATOM 87 C GLN A 6 4.258 2.398 1.540 1.00 0.00 C ATOM 88 O GLN A 6 3.704 1.667 0.718 1.00 0.00 O ATOM 89 CB GLN A 6 4.368 5.008 1.731 1.00 0.00 C ATOM 90 CG GLN A 6 5.380 5.748 2.659 1.00 0.00 C ATOM 91 CD GLN A 6 5.448 5.120 4.051 1.00 0.00 C ATOM 92 OE1 GLN A 6 4.504 4.461 4.462 1.00 0.00 O ATOM 93 NE2 GLN A 6 6.524 5.312 4.838 1.00 0.00 N ATOM 0 H GLN A 6 3.920 3.849 -0.709 1.00 0.00 H new ATOM 0 HA GLN A 6 5.940 3.714 1.480 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.065 5.684 0.931 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.472 4.772 2.305 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.370 5.728 2.204 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.091 6.795 2.748 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.313 5.861 4.498 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.550 4.908 5.774 1.00 0.00 H new ATOM 102 N LYS A 7 4.383 2.025 2.830 1.00 0.00 N ATOM 103 CA LYS A 7 4.082 0.693 3.340 1.00 0.00 C ATOM 104 C LYS A 7 2.669 0.474 3.881 1.00 0.00 C ATOM 105 O LYS A 7 2.122 1.294 4.613 1.00 0.00 O ATOM 106 CB LYS A 7 5.157 0.339 4.423 1.00 0.00 C ATOM 107 CG LYS A 7 6.463 -0.278 3.869 1.00 0.00 C ATOM 108 CD LYS A 7 7.319 0.632 2.966 1.00 0.00 C ATOM 109 CE LYS A 7 8.670 0.015 2.574 1.00 0.00 C ATOM 110 NZ LYS A 7 8.476 -1.116 1.633 1.00 0.00 N ATOM 0 H LYS A 7 4.705 2.666 3.555 1.00 0.00 H new ATOM 0 HA LYS A 7 4.121 0.021 2.482 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.406 1.245 4.976 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.717 -0.358 5.136 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.075 -0.597 4.712 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.206 -1.175 3.305 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.758 0.862 2.060 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.496 1.577 3.480 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.302 0.774 2.113 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.189 -0.333 3.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.330 -1.234 1.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.300 -1.989 2.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.662 -0.919 1.017 1.00 0.00 H new ATOM 124 N CYS A 8 2.075 -0.701 3.535 1.00 0.00 N ATOM 125 CA CYS A 8 0.767 -1.165 3.995 1.00 0.00 C ATOM 126 C CYS A 8 0.867 -2.546 4.659 1.00 0.00 C ATOM 127 O CYS A 8 1.895 -2.925 5.222 1.00 0.00 O ATOM 128 CB CYS A 8 -0.337 -1.087 2.866 1.00 0.00 C ATOM 129 SG CYS A 8 -0.171 -2.192 1.400 1.00 0.00 S ATOM 0 H CYS A 8 2.524 -1.365 2.904 1.00 0.00 H new ATOM 0 HA CYS A 8 0.428 -0.475 4.768 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.301 -1.294 3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.371 -0.059 2.505 1.00 0.00 H new ATOM 134 N PHE A 9 -0.262 -3.284 4.591 1.00 0.00 N ATOM 135 CA PHE A 9 -0.543 -4.597 5.121 1.00 0.00 C ATOM 136 C PHE A 9 -1.595 -5.102 4.145 1.00 0.00 C ATOM 137 O PHE A 9 -2.450 -4.315 3.733 1.00 0.00 O ATOM 138 CB PHE A 9 -1.179 -4.519 6.551 1.00 0.00 C ATOM 139 CG PHE A 9 -0.221 -3.985 7.579 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.847 -4.763 8.065 1.00 0.00 C ATOM 141 CD2 PHE A 9 -0.404 -2.688 8.091 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.715 -4.254 9.044 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.456 -2.172 9.071 1.00 0.00 C ATOM 144 CZ PHE A 9 1.516 -2.959 9.543 1.00 0.00 C ATOM 0 H PHE A 9 -1.078 -2.914 4.104 1.00 0.00 H new ATOM 0 HA PHE A 9 0.349 -5.217 5.216 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.063 -3.882 6.518 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.513 -5.512 6.851 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.000 -5.761 7.681 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.218 -2.081 7.724 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.532 -4.857 9.411 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.303 -1.176 9.459 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.183 -2.565 10.295 1.00 0.00 H new ATOM 154 N GLN A 10 -1.600 -6.409 3.753 1.00 0.00 N ATOM 155 CA GLN A 10 -2.485 -7.018 2.737 1.00 0.00 C ATOM 156 C GLN A 10 -4.014 -7.009 2.975 1.00 0.00 C ATOM 157 O GLN A 10 -4.806 -7.295 2.079 1.00 0.00 O ATOM 158 CB GLN A 10 -2.012 -8.452 2.328 1.00 0.00 C ATOM 159 CG GLN A 10 -0.499 -8.623 2.019 1.00 0.00 C ATOM 160 CD GLN A 10 0.082 -7.639 1.043 1.00 0.00 C ATOM 161 OE1 GLN A 10 1.186 -7.152 1.228 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.562 -7.342 -0.092 1.00 0.00 N ATOM 0 H GLN A 10 -0.957 -7.089 4.159 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.361 -6.311 1.916 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.276 -9.140 3.131 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.576 -8.759 1.448 1.00 0.00 H new ATOM 0 HG2 GLN A 10 0.055 -8.549 2.955 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.337 -9.629 1.632 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.486 -7.735 -0.272 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.129 -6.722 -0.777 1.00 0.00 H new ATOM 171 N HIS A 11 -4.436 -6.635 4.207 1.00 0.00 N ATOM 172 CA HIS A 11 -5.812 -6.427 4.631 1.00 0.00 C ATOM 173 C HIS A 11 -6.238 -4.953 4.731 1.00 0.00 C ATOM 174 O HIS A 11 -7.387 -4.693 5.072 1.00 0.00 O ATOM 175 CB HIS A 11 -6.086 -7.122 6.004 1.00 0.00 C ATOM 176 CG HIS A 11 -5.301 -6.607 7.195 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.324 -5.664 7.293 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 -5.503 -7.053 8.480 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 -3.910 -5.519 8.605 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 -4.646 -6.374 9.283 1.00 0.00 N flip ATOM 0 H HIS A 11 -3.774 -6.465 4.964 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.411 -6.877 3.840 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.148 -7.025 6.229 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -5.879 -8.187 5.894 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.213 -7.805 8.792 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.151 -4.852 8.988 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.580 -6.510 10.292 1.00 0.00 H new ATOM 188 N LEU A 12 -5.366 -3.925 4.484 1.00 0.00 N ATOM 189 CA LEU A 12 -5.748 -2.516 4.653 1.00 0.00 C ATOM 190 C LEU A 12 -5.637 -1.759 3.333 1.00 0.00 C ATOM 191 O LEU A 12 -4.931 -2.160 2.411 1.00 0.00 O ATOM 192 CB LEU A 12 -4.871 -1.761 5.714 1.00 0.00 C ATOM 193 CG LEU A 12 -4.945 -2.169 7.202 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.483 -0.988 8.074 1.00 0.00 C ATOM 195 CD2 LEU A 12 -6.313 -2.642 7.701 1.00 0.00 C ATOM 0 H LEU A 12 -4.405 -4.062 4.170 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.779 -2.537 5.005 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.831 -1.855 5.402 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.127 -0.703 5.654 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.290 -3.036 7.287 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.533 -1.271 9.126 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.457 -0.726 7.817 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.132 -0.130 7.898 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.245 -2.902 8.757 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.044 -1.844 7.570 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.625 -3.517 7.132 1.00 0.00 H new ATOM 207 N ASP A 13 -6.329 -0.598 3.213 1.00 0.00 N ATOM 208 CA ASP A 13 -6.283 0.235 2.023 1.00 0.00 C ATOM 209 C ASP A 13 -6.455 1.704 2.398 1.00 0.00 C ATOM 210 O ASP A 13 -7.277 2.402 1.813 1.00 0.00 O ATOM 211 CB ASP A 13 -7.364 -0.182 0.951 1.00 0.00 C ATOM 212 CG ASP A 13 -6.899 -1.407 0.159 1.00 0.00 C ATOM 213 OD1 ASP A 13 -5.872 -1.252 -0.560 1.00 0.00 O ATOM 214 OD2 ASP A 13 -7.548 -2.483 0.254 1.00 0.00 O ATOM 0 H ASP A 13 -6.930 -0.228 3.949 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.304 0.087 1.568 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.309 -0.401 1.447 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.547 0.649 0.270 1.00 0.00 H new ATOM 219 N ASP A 14 -5.632 2.279 3.334 1.00 0.00 N ATOM 220 CA ASP A 14 -5.684 3.710 3.672 1.00 0.00 C ATOM 221 C ASP A 14 -4.597 4.438 2.891 1.00 0.00 C ATOM 222 O ASP A 14 -3.842 5.234 3.434 1.00 0.00 O ATOM 223 CB ASP A 14 -5.499 3.978 5.208 1.00 0.00 C ATOM 224 CG ASP A 14 -6.180 5.279 5.638 1.00 0.00 C ATOM 225 OD1 ASP A 14 -7.423 5.371 5.451 1.00 0.00 O ATOM 226 OD2 ASP A 14 -5.473 6.198 6.132 1.00 0.00 O ATOM 0 H ASP A 14 -4.930 1.757 3.859 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.673 4.080 3.403 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.913 3.145 5.776 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.436 4.028 5.444 1.00 0.00 H new ATOM 231 N CYS A 15 -4.520 4.143 1.580 1.00 0.00 N ATOM 232 CA CYS A 15 -3.581 4.618 0.594 1.00 0.00 C ATOM 233 C CYS A 15 -4.361 5.400 -0.414 1.00 0.00 C ATOM 234 O CYS A 15 -5.480 5.031 -0.753 1.00 0.00 O ATOM 235 CB CYS A 15 -2.839 3.442 -0.088 1.00 0.00 C ATOM 236 SG CYS A 15 -1.789 2.594 1.119 1.00 0.00 S ATOM 0 H CYS A 15 -5.191 3.499 1.161 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.820 5.239 1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.560 2.742 -0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.232 3.813 -0.914 1.00 0.00 H new ATOM 241 N CYS A 16 -3.772 6.523 -0.903 1.00 0.00 N ATOM 242 CA CYS A 16 -4.326 7.509 -1.829 1.00 0.00 C ATOM 243 C CYS A 16 -4.567 7.016 -3.245 1.00 0.00 C ATOM 244 O CYS A 16 -5.346 7.602 -3.991 1.00 0.00 O ATOM 245 CB CYS A 16 -3.417 8.767 -1.872 1.00 0.00 C ATOM 246 SG CYS A 16 -3.484 9.805 -0.376 1.00 0.00 S ATOM 0 H CYS A 16 -2.821 6.769 -0.629 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.313 7.740 -1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.387 8.449 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.700 9.374 -2.732 1.00 0.00 H new ATOM 251 N SER A 17 -3.927 5.893 -3.619 1.00 0.00 N ATOM 252 CA SER A 17 -4.089 5.167 -4.869 1.00 0.00 C ATOM 253 C SER A 17 -5.104 4.049 -4.713 1.00 0.00 C ATOM 254 O SER A 17 -5.795 3.714 -5.670 1.00 0.00 O ATOM 255 CB SER A 17 -2.751 4.596 -5.413 1.00 0.00 C ATOM 256 OG SER A 17 -2.010 3.861 -4.423 1.00 0.00 O ATOM 0 H SER A 17 -3.241 5.449 -3.009 1.00 0.00 H new ATOM 0 HA SER A 17 -4.452 5.890 -5.600 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.959 3.944 -6.261 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.136 5.416 -5.784 1.00 0.00 H new ATOM 0 HG SER A 17 -1.604 3.071 -4.838 1.00 0.00 H new ATOM 262 N ARG A 18 -5.213 3.464 -3.491 1.00 0.00 N ATOM 263 CA ARG A 18 -6.180 2.451 -3.066 1.00 0.00 C ATOM 264 C ARG A 18 -5.915 1.039 -3.619 1.00 0.00 C ATOM 265 O ARG A 18 -6.835 0.280 -3.909 1.00 0.00 O ATOM 266 CB ARG A 18 -7.690 2.893 -3.215 1.00 0.00 C ATOM 267 CG ARG A 18 -8.181 4.104 -2.360 1.00 0.00 C ATOM 268 CD ARG A 18 -8.122 5.518 -2.988 1.00 0.00 C ATOM 269 NE ARG A 18 -8.470 6.489 -1.888 1.00 0.00 N ATOM 270 CZ ARG A 18 -8.382 7.816 -2.000 1.00 0.00 C ATOM 271 NH1 ARG A 18 -7.747 8.461 -2.970 1.00 0.00 N ATOM 272 NH2 ARG A 18 -9.008 8.544 -1.099 1.00 0.00 N ATOM 0 H ARG A 18 -4.577 3.714 -2.734 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.003 2.372 -1.993 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.868 3.129 -4.264 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.316 2.035 -2.971 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.215 3.911 -2.073 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.593 4.123 -1.442 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.129 5.724 -3.388 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.824 5.604 -3.818 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.794 6.106 -1.000 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.276 7.937 -3.708 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.730 9.481 -2.978 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.534 8.090 -0.352 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.967 9.562 -1.148 1.00 0.00 H new ATOM 286 N LYS A 19 -4.618 0.679 -3.781 1.00 0.00 N ATOM 287 CA LYS A 19 -4.176 -0.617 -4.268 1.00 0.00 C ATOM 288 C LYS A 19 -2.833 -0.944 -3.626 1.00 0.00 C ATOM 289 O LYS A 19 -1.857 -0.200 -3.753 1.00 0.00 O ATOM 290 CB LYS A 19 -4.063 -0.667 -5.828 1.00 0.00 C ATOM 291 CG LYS A 19 -3.865 -2.083 -6.415 1.00 0.00 C ATOM 292 CD LYS A 19 -3.666 -2.140 -7.945 1.00 0.00 C ATOM 293 CE LYS A 19 -4.910 -1.825 -8.794 1.00 0.00 C ATOM 294 NZ LYS A 19 -4.606 -2.004 -10.238 1.00 0.00 N ATOM 0 H LYS A 19 -3.845 1.309 -3.567 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.924 -1.360 -3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.965 -0.233 -6.258 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.228 -0.039 -6.139 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.999 -2.540 -5.935 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.731 -2.691 -6.155 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.877 -1.438 -8.216 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.312 -3.136 -8.210 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.732 -2.480 -8.504 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.236 -0.802 -8.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.454 -1.788 -10.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.836 -1.362 -10.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.316 -2.987 -10.412 1.00 0.00 H new ATOM 308 N CYS A 20 -2.747 -2.111 -2.927 1.00 0.00 N ATOM 309 CA CYS A 20 -1.544 -2.669 -2.282 1.00 0.00 C ATOM 310 C CYS A 20 -0.895 -3.743 -3.168 1.00 0.00 C ATOM 311 O CYS A 20 -1.580 -4.452 -3.902 1.00 0.00 O ATOM 312 CB CYS A 20 -1.881 -3.343 -0.899 1.00 0.00 C ATOM 313 SG CYS A 20 -2.017 -2.178 0.504 1.00 0.00 S ATOM 0 H CYS A 20 -3.561 -2.711 -2.797 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.864 -1.831 -2.130 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.821 -3.887 -0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.109 -4.078 -0.670 1.00 0.00 H new ATOM 318 N ASN A 21 0.460 -3.922 -3.088 1.00 0.00 N ATOM 319 CA ASN A 21 1.209 -4.984 -3.781 1.00 0.00 C ATOM 320 C ASN A 21 1.543 -6.096 -2.768 1.00 0.00 C ATOM 321 O ASN A 21 1.142 -5.980 -1.616 1.00 0.00 O ATOM 322 CB ASN A 21 2.384 -4.442 -4.670 1.00 0.00 C ATOM 323 CG ASN A 21 3.671 -4.002 -3.961 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.093 -4.550 -2.948 1.00 0.00 O ATOM 325 ND2 ASN A 21 4.392 -3.024 -4.555 1.00 0.00 N ATOM 0 H ASN A 21 1.058 -3.315 -2.528 1.00 0.00 H new ATOM 0 HA ASN A 21 0.588 -5.453 -4.545 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.646 -5.218 -5.389 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.008 -3.593 -5.241 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.289 -2.741 -4.161 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.039 -2.570 -5.397 1.00 0.00 H new ATOM 332 N ARG A 22 2.265 -7.203 -3.130 1.00 0.00 N ATOM 333 CA ARG A 22 2.470 -8.373 -2.249 1.00 0.00 C ATOM 334 C ARG A 22 3.641 -8.259 -1.272 1.00 0.00 C ATOM 335 O ARG A 22 3.810 -9.085 -0.378 1.00 0.00 O ATOM 336 CB ARG A 22 2.575 -9.764 -2.982 1.00 0.00 C ATOM 337 CG ARG A 22 2.191 -9.948 -4.481 1.00 0.00 C ATOM 338 CD ARG A 22 3.024 -9.287 -5.600 1.00 0.00 C ATOM 339 NE ARG A 22 4.445 -9.199 -5.104 1.00 0.00 N ATOM 340 CZ ARG A 22 5.356 -10.160 -5.267 1.00 0.00 C ATOM 341 NH1 ARG A 22 5.182 -11.236 -6.014 1.00 0.00 N ATOM 342 NH2 ARG A 22 6.490 -10.038 -4.602 1.00 0.00 N ATOM 0 H ARG A 22 2.715 -7.297 -4.041 1.00 0.00 H new ATOM 0 HA ARG A 22 1.539 -8.350 -1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.609 -10.093 -2.882 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.962 -10.464 -2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.182 -11.020 -4.680 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.166 -9.595 -4.594 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.972 -9.874 -6.517 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.636 -8.296 -5.834 1.00 0.00 H new ATOM 0 HE ARG A 22 4.728 -8.351 -4.613 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.304 -11.373 -6.514 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.926 -11.929 -6.091 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.641 -9.233 -3.994 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.215 -10.749 -4.696 1.00 0.00 H new ATOM 356 N PHE A 23 4.479 -7.210 -1.466 1.00 0.00 N ATOM 357 CA PHE A 23 5.681 -6.854 -0.718 1.00 0.00 C ATOM 358 C PHE A 23 5.382 -6.134 0.617 1.00 0.00 C ATOM 359 O PHE A 23 6.225 -6.098 1.513 1.00 0.00 O ATOM 360 CB PHE A 23 6.616 -5.919 -1.560 1.00 0.00 C ATOM 361 CG PHE A 23 7.037 -6.449 -2.927 1.00 0.00 C ATOM 362 CD1 PHE A 23 6.130 -6.675 -3.996 1.00 0.00 C ATOM 363 CD2 PHE A 23 8.412 -6.580 -3.211 1.00 0.00 C ATOM 364 CE1 PHE A 23 6.591 -6.918 -5.298 1.00 0.00 C ATOM 365 CE2 PHE A 23 8.879 -6.858 -4.506 1.00 0.00 C ATOM 366 CZ PHE A 23 7.962 -7.013 -5.552 1.00 0.00 C ATOM 0 H PHE A 23 4.304 -6.543 -2.217 1.00 0.00 H new ATOM 0 HA PHE A 23 6.169 -7.804 -0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.109 -4.965 -1.703 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.515 -5.718 -0.978 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.067 -6.659 -3.803 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.127 -6.463 -2.410 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.884 -7.032 -6.107 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.938 -6.952 -4.693 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.314 -7.206 -6.555 1.00 0.00 H new ATOM 376 N ASN A 24 4.151 -5.546 0.728 1.00 0.00 N ATOM 377 CA ASN A 24 3.573 -4.764 1.828 1.00 0.00 C ATOM 378 C ASN A 24 3.795 -3.285 1.573 1.00 0.00 C ATOM 379 O ASN A 24 4.248 -2.522 2.418 1.00 0.00 O ATOM 380 CB ASN A 24 3.979 -5.168 3.284 1.00 0.00 C ATOM 381 CG ASN A 24 3.373 -6.519 3.622 1.00 0.00 C ATOM 382 OD1 ASN A 24 2.242 -6.473 4.088 1.00 0.00 O ATOM 383 ND2 ASN A 24 4.004 -7.699 3.437 1.00 0.00 N ATOM 0 H ASN A 24 3.484 -5.627 -0.039 1.00 0.00 H new ATOM 0 HA ASN A 24 2.511 -5.008 1.810 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.065 -5.212 3.371 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.633 -4.415 3.992 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.538 -8.571 3.687 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.946 -7.718 3.047 1.00 0.00 H new ATOM 390 N LYS A 25 3.466 -2.858 0.334 1.00 0.00 N ATOM 391 CA LYS A 25 3.652 -1.537 -0.209 1.00 0.00 C ATOM 392 C LYS A 25 2.444 -1.153 -1.060 1.00 0.00 C ATOM 393 O LYS A 25 1.887 -1.976 -1.791 1.00 0.00 O ATOM 394 CB LYS A 25 4.950 -1.606 -1.060 1.00 0.00 C ATOM 395 CG LYS A 25 5.600 -0.292 -1.476 1.00 0.00 C ATOM 396 CD LYS A 25 7.051 -0.475 -1.977 1.00 0.00 C ATOM 397 CE LYS A 25 7.221 -1.405 -3.195 1.00 0.00 C ATOM 398 NZ LYS A 25 8.650 -1.577 -3.554 1.00 0.00 N ATOM 0 H LYS A 25 3.035 -3.488 -0.343 1.00 0.00 H new ATOM 0 HA LYS A 25 3.743 -0.779 0.569 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.687 -2.181 -0.500 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.727 -2.170 -1.966 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.004 0.170 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.596 0.394 -0.629 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.455 0.505 -2.231 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.653 -0.866 -1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.781 -2.378 -2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.678 -0.994 -4.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.728 -2.208 -4.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.063 -0.652 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.162 -1.992 -2.750 1.00 0.00 H new ATOM 412 N CYS A 26 2.024 0.140 -1.012 1.00 0.00 N ATOM 413 CA CYS A 26 0.949 0.753 -1.801 1.00 0.00 C ATOM 414 C CYS A 26 1.534 1.334 -3.065 1.00 0.00 C ATOM 415 O CYS A 26 2.439 2.163 -3.025 1.00 0.00 O ATOM 416 CB CYS A 26 0.163 1.855 -1.040 1.00 0.00 C ATOM 417 SG CYS A 26 -1.050 1.072 0.045 1.00 0.00 S ATOM 0 H CYS A 26 2.460 0.812 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 26 0.232 -0.037 -2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.848 2.470 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.337 2.517 -1.747 1.00 0.00 H new ATOM 422 N VAL A 27 1.028 0.856 -4.215 1.00 0.00 N ATOM 423 CA VAL A 27 1.543 1.178 -5.538 1.00 0.00 C ATOM 424 C VAL A 27 0.743 2.325 -6.160 1.00 0.00 C ATOM 425 O VAL A 27 -0.422 2.516 -5.850 1.00 0.00 O ATOM 426 CB VAL A 27 1.549 -0.074 -6.404 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.113 -0.606 -6.635 1.00 0.00 C ATOM 428 CG2 VAL A 27 2.322 0.171 -7.718 1.00 0.00 C ATOM 0 H VAL A 27 0.231 0.221 -4.240 1.00 0.00 H new ATOM 0 HA VAL A 27 2.573 1.525 -5.460 1.00 0.00 H new ATOM 0 HB VAL A 27 2.081 -0.862 -5.871 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.152 -1.500 -7.257 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.343 -0.851 -5.676 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.482 0.158 -7.135 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.313 -0.737 -8.320 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.848 0.980 -8.274 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.352 0.444 -7.489 1.00 0.00 H new