USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=3 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 Single : A 1 CYS N :NH3+ -120:sc= 0.123 (180deg=0) USER MOD Single : A 5 ASN : amide:sc=-0.00217 X(o=-0.0022,f=-0.23) USER MOD Single : A 6 GLN : amide:sc= -0.52 K(o=-0.52,f=-1.4) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0847 K(o=-0.085,f=-2.4!) USER MOD Single : A 11 HIS : no HD1:sc= -1.15 X(o=-1.1,f=-1.1) USER MOD Single : A 17 SER OG : rot 178:sc= 1.22 USER MOD Single : A 19 LYS NZ :NH3+ 168:sc=-0.00279 (180deg=-0.157) USER MOD Single : A 21 ASN : amide:sc= 0.0705 K(o=0.071,f=-7!) USER MOD Single : A 24 ASN : amide:sc= 1.18 K(o=1.2,f=-0.58) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.961 9.083 4.531 1.00 0.00 N ATOM 2 CA CYS A 1 -4.698 7.899 3.646 1.00 0.00 C ATOM 3 C CYS A 1 -3.235 7.522 3.684 1.00 0.00 C ATOM 4 O CYS A 1 -2.423 8.223 4.283 1.00 0.00 O ATOM 5 CB CYS A 1 -5.148 8.215 2.164 1.00 0.00 C ATOM 6 SG CYS A 1 -4.277 9.616 1.347 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.648 8.821 5.267 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.073 9.386 4.979 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.345 9.864 3.961 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.279 7.054 4.015 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.002 7.319 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.217 8.427 2.166 1.00 0.00 H new ATOM 13 N ARG A 2 -2.864 6.432 2.968 1.00 0.00 N ATOM 14 CA ARG A 2 -1.481 6.015 2.763 1.00 0.00 C ATOM 15 C ARG A 2 -0.950 6.561 1.450 1.00 0.00 C ATOM 16 O ARG A 2 -1.672 6.614 0.448 1.00 0.00 O ATOM 17 CB ARG A 2 -1.260 4.497 2.836 1.00 0.00 C ATOM 18 CG ARG A 2 -0.201 4.152 3.897 1.00 0.00 C ATOM 19 CD ARG A 2 -0.550 4.448 5.366 1.00 0.00 C ATOM 20 NE ARG A 2 -1.938 3.910 5.560 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.702 4.139 6.637 1.00 0.00 C ATOM 22 NH1 ARG A 2 -2.275 4.748 7.732 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.954 3.725 6.736 1.00 0.00 N ATOM 0 H ARG A 2 -3.540 5.817 2.515 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.921 6.438 3.597 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.199 3.999 3.077 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.942 4.124 1.863 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.027 3.090 3.812 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.712 4.695 3.651 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.156 3.967 6.043 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.511 5.518 5.572 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.328 3.328 4.818 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.311 5.075 7.791 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.910 4.890 8.517 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.381 3.205 5.970 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.492 3.926 7.579 1.00 0.00 H new ATOM 37 N ILE A 3 0.348 6.961 1.457 1.00 0.00 N ATOM 38 CA ILE A 3 1.059 7.535 0.318 1.00 0.00 C ATOM 39 C ILE A 3 1.675 6.466 -0.621 1.00 0.00 C ATOM 40 O ILE A 3 1.956 5.343 -0.191 1.00 0.00 O ATOM 41 CB ILE A 3 2.116 8.554 0.778 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.310 7.886 1.508 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.403 9.623 1.640 1.00 0.00 C ATOM 44 CD1 ILE A 3 4.336 8.830 2.139 1.00 0.00 C ATOM 0 H ILE A 3 0.934 6.884 2.288 1.00 0.00 H new ATOM 0 HA ILE A 3 0.311 8.061 -0.275 1.00 0.00 H new ATOM 0 HB ILE A 3 2.566 9.034 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.913 7.240 2.291 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.829 7.243 0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.130 10.360 1.981 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.636 10.118 1.045 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.940 9.145 2.503 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.121 8.246 2.619 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.774 9.461 1.365 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.844 9.457 2.883 1.00 0.00 H new ATOM 71 N ASN A 5 4.407 4.217 -2.644 1.00 0.00 N ATOM 72 CA ASN A 5 5.752 3.663 -2.398 1.00 0.00 C ATOM 73 C ASN A 5 6.068 3.603 -0.921 1.00 0.00 C ATOM 74 O ASN A 5 7.211 3.468 -0.494 1.00 0.00 O ATOM 75 CB ASN A 5 6.927 4.300 -3.204 1.00 0.00 C ATOM 76 CG ASN A 5 6.731 4.099 -4.701 1.00 0.00 C ATOM 77 OD1 ASN A 5 5.727 3.596 -5.191 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.733 4.486 -5.507 1.00 0.00 N ATOM 0 HA ASN A 5 5.684 2.651 -2.798 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.991 5.365 -2.981 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.871 3.852 -2.893 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.653 4.360 -6.516 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.574 4.906 -5.110 1.00 0.00 H new ATOM 85 N GLN A 6 4.991 3.640 -0.109 1.00 0.00 N ATOM 86 CA GLN A 6 5.039 3.435 1.323 1.00 0.00 C ATOM 87 C GLN A 6 4.426 2.076 1.540 1.00 0.00 C ATOM 88 O GLN A 6 3.611 1.615 0.740 1.00 0.00 O ATOM 89 CB GLN A 6 4.332 4.573 2.109 1.00 0.00 C ATOM 90 CG GLN A 6 5.013 4.970 3.443 1.00 0.00 C ATOM 91 CD GLN A 6 4.904 3.861 4.475 1.00 0.00 C ATOM 92 OE1 GLN A 6 5.911 3.288 4.863 1.00 0.00 O ATOM 93 NE2 GLN A 6 3.691 3.450 4.888 1.00 0.00 N ATOM 0 H GLN A 6 4.049 3.819 -0.456 1.00 0.00 H new ATOM 0 HA GLN A 6 6.058 3.467 1.709 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.277 5.455 1.471 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.307 4.267 2.319 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.063 5.199 3.263 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.552 5.877 3.832 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.852 3.930 4.563 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.611 2.659 5.526 1.00 0.00 H new ATOM 102 N LYS A 7 4.861 1.388 2.615 1.00 0.00 N ATOM 103 CA LYS A 7 4.522 0.030 2.960 1.00 0.00 C ATOM 104 C LYS A 7 3.194 -0.102 3.706 1.00 0.00 C ATOM 105 O LYS A 7 2.886 0.678 4.608 1.00 0.00 O ATOM 106 CB LYS A 7 5.747 -0.559 3.716 1.00 0.00 C ATOM 107 CG LYS A 7 7.090 -0.358 2.971 1.00 0.00 C ATOM 108 CD LYS A 7 7.062 -0.682 1.457 1.00 0.00 C ATOM 109 CE LYS A 7 8.443 -0.834 0.815 1.00 0.00 C ATOM 110 NZ LYS A 7 9.072 0.485 0.613 1.00 0.00 N ATOM 0 H LYS A 7 5.496 1.809 3.294 1.00 0.00 H new ATOM 0 HA LYS A 7 4.333 -0.555 2.060 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.814 -0.095 4.700 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.586 -1.625 3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.406 0.677 3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.847 -0.983 3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.502 -1.605 1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.519 0.109 0.939 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.078 -1.452 1.449 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.350 -1.349 -0.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.008 0.360 0.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.473 1.063 -0.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.179 0.963 1.531 1.00 0.00 H new ATOM 124 N CYS A 8 2.352 -1.090 3.302 1.00 0.00 N ATOM 125 CA CYS A 8 1.024 -1.332 3.839 1.00 0.00 C ATOM 126 C CYS A 8 0.937 -2.588 4.681 1.00 0.00 C ATOM 127 O CYS A 8 1.769 -3.492 4.682 1.00 0.00 O ATOM 128 CB CYS A 8 -0.092 -1.309 2.705 1.00 0.00 C ATOM 129 SG CYS A 8 -0.585 -2.897 1.886 1.00 0.00 S ATOM 0 H CYS A 8 2.606 -1.751 2.568 1.00 0.00 H new ATOM 0 HA CYS A 8 0.825 -0.500 4.515 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.991 -0.871 3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.249 -0.629 1.924 1.00 0.00 H new ATOM 134 N PHE A 9 -0.202 -2.648 5.374 1.00 0.00 N ATOM 135 CA PHE A 9 -0.743 -3.706 6.179 1.00 0.00 C ATOM 136 C PHE A 9 -1.968 -4.075 5.364 1.00 0.00 C ATOM 137 O PHE A 9 -2.813 -3.217 5.129 1.00 0.00 O ATOM 138 CB PHE A 9 -1.123 -3.058 7.532 1.00 0.00 C ATOM 139 CG PHE A 9 0.005 -3.193 8.518 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.148 -4.368 9.282 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.927 -2.146 8.708 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.174 -4.487 10.233 1.00 0.00 C ATOM 143 CE2 PHE A 9 1.958 -2.259 9.654 1.00 0.00 C ATOM 144 CZ PHE A 9 2.076 -3.430 10.423 1.00 0.00 C ATOM 0 H PHE A 9 -0.833 -1.847 5.372 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.106 -4.565 6.390 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.359 -2.004 7.383 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.020 -3.533 7.930 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.540 -5.187 9.134 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.840 -1.245 8.119 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.268 -5.391 10.817 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.659 -1.449 9.791 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.861 -3.516 11.160 1.00 0.00 H new ATOM 154 N GLN A 10 -2.124 -5.328 4.856 1.00 0.00 N ATOM 155 CA GLN A 10 -3.196 -5.705 3.901 1.00 0.00 C ATOM 156 C GLN A 10 -4.671 -5.530 4.302 1.00 0.00 C ATOM 157 O GLN A 10 -5.548 -5.445 3.448 1.00 0.00 O ATOM 158 CB GLN A 10 -2.962 -7.086 3.217 1.00 0.00 C ATOM 159 CG GLN A 10 -1.627 -7.142 2.428 1.00 0.00 C ATOM 160 CD GLN A 10 -1.642 -6.224 1.193 1.00 0.00 C ATOM 161 OE1 GLN A 10 -2.611 -5.570 0.819 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.498 -6.249 0.474 1.00 0.00 N ATOM 0 H GLN A 10 -1.508 -6.104 5.099 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.062 -4.900 3.178 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.964 -7.868 3.976 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.789 -7.297 2.539 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.807 -6.852 3.084 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.436 -8.168 2.114 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.297 -6.798 0.800 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.430 -5.719 -0.395 1.00 0.00 H new ATOM 171 N HIS A 11 -4.962 -5.364 5.620 1.00 0.00 N ATOM 172 CA HIS A 11 -6.255 -4.971 6.164 1.00 0.00 C ATOM 173 C HIS A 11 -6.504 -3.451 6.097 1.00 0.00 C ATOM 174 O HIS A 11 -7.608 -2.985 6.361 1.00 0.00 O ATOM 175 CB HIS A 11 -6.406 -5.441 7.638 1.00 0.00 C ATOM 176 CG HIS A 11 -5.268 -4.996 8.521 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.168 -5.768 8.814 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.055 -3.803 9.143 1.00 0.00 C ATOM 179 CE1 HIS A 11 -3.357 -5.024 9.603 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.845 -3.818 9.811 1.00 0.00 N ATOM 0 H HIS A 11 -4.262 -5.510 6.347 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.999 -5.460 5.535 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.343 -5.056 8.041 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.472 -6.529 7.661 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.735 -2.964 9.118 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.422 -5.377 10.013 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.422 -3.061 10.348 1.00 0.00 H new ATOM 188 N LEU A 12 -5.503 -2.588 5.734 1.00 0.00 N ATOM 189 CA LEU A 12 -5.709 -1.149 5.626 1.00 0.00 C ATOM 190 C LEU A 12 -6.047 -0.780 4.200 1.00 0.00 C ATOM 191 O LEU A 12 -5.201 -0.497 3.352 1.00 0.00 O ATOM 192 CB LEU A 12 -4.580 -0.303 6.243 1.00 0.00 C ATOM 193 CG LEU A 12 -4.473 -0.497 7.777 1.00 0.00 C ATOM 194 CD1 LEU A 12 -3.426 0.436 8.353 1.00 0.00 C ATOM 195 CD2 LEU A 12 -5.793 -0.236 8.541 1.00 0.00 C ATOM 0 H LEU A 12 -4.553 -2.888 5.516 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.569 -0.893 6.245 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.632 -0.572 5.778 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.756 0.750 6.023 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.206 -1.545 7.911 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.361 0.289 9.431 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.458 0.222 7.899 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.704 1.469 8.144 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.633 -0.393 9.608 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.115 0.791 8.370 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.562 -0.922 8.184 1.00 0.00 H new ATOM 207 N ASP A 13 -7.378 -0.762 3.941 1.00 0.00 N ATOM 208 CA ASP A 13 -8.064 -0.444 2.704 1.00 0.00 C ATOM 209 C ASP A 13 -8.276 1.064 2.536 1.00 0.00 C ATOM 210 O ASP A 13 -9.392 1.534 2.341 1.00 0.00 O ATOM 211 CB ASP A 13 -9.397 -1.281 2.588 1.00 0.00 C ATOM 212 CG ASP A 13 -10.358 -1.140 3.791 1.00 0.00 C ATOM 213 OD1 ASP A 13 -9.916 -1.386 4.945 1.00 0.00 O ATOM 214 OD2 ASP A 13 -11.554 -0.811 3.565 1.00 0.00 O ATOM 0 H ASP A 13 -8.045 -0.995 4.676 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.428 -0.737 1.868 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.923 -0.977 1.683 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.139 -2.333 2.468 1.00 0.00 H new ATOM 219 N ASP A 14 -7.163 1.847 2.610 1.00 0.00 N ATOM 220 CA ASP A 14 -7.162 3.290 2.471 1.00 0.00 C ATOM 221 C ASP A 14 -5.785 3.850 2.095 1.00 0.00 C ATOM 222 O ASP A 14 -5.256 4.751 2.743 1.00 0.00 O ATOM 223 CB ASP A 14 -7.855 4.039 3.666 1.00 0.00 C ATOM 224 CG ASP A 14 -7.177 3.823 5.026 1.00 0.00 C ATOM 225 OD1 ASP A 14 -7.024 2.657 5.480 1.00 0.00 O ATOM 226 OD2 ASP A 14 -6.791 4.857 5.634 1.00 0.00 O ATOM 0 H ASP A 14 -6.233 1.461 2.772 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.801 3.505 1.615 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.874 5.107 3.448 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.892 3.709 3.734 1.00 0.00 H new ATOM 231 N CYS A 15 -5.206 3.364 0.963 1.00 0.00 N ATOM 232 CA CYS A 15 -4.029 3.932 0.287 1.00 0.00 C ATOM 233 C CYS A 15 -4.604 4.861 -0.764 1.00 0.00 C ATOM 234 O CYS A 15 -5.588 4.503 -1.415 1.00 0.00 O ATOM 235 CB CYS A 15 -3.081 2.930 -0.452 1.00 0.00 C ATOM 236 SG CYS A 15 -2.081 1.914 0.668 1.00 0.00 S ATOM 0 H CYS A 15 -5.566 2.537 0.488 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.403 4.383 1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.680 2.275 -1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.417 3.490 -1.111 1.00 0.00 H new ATOM 241 N CYS A 16 -4.011 6.073 -0.949 1.00 0.00 N ATOM 242 CA CYS A 16 -4.488 7.147 -1.829 1.00 0.00 C ATOM 243 C CYS A 16 -4.615 6.875 -3.338 1.00 0.00 C ATOM 244 O CYS A 16 -5.505 7.433 -3.967 1.00 0.00 O ATOM 245 CB CYS A 16 -3.804 8.527 -1.501 1.00 0.00 C ATOM 246 SG CYS A 16 -4.930 9.635 -0.579 1.00 0.00 S ATOM 0 H CYS A 16 -3.151 6.327 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.543 7.197 -1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.901 8.356 -0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.496 9.010 -2.428 1.00 0.00 H new ATOM 251 N SER A 17 -3.779 5.988 -3.942 1.00 0.00 N ATOM 252 CA SER A 17 -3.840 5.546 -5.336 1.00 0.00 C ATOM 253 C SER A 17 -4.667 4.269 -5.482 1.00 0.00 C ATOM 254 O SER A 17 -4.995 3.867 -6.593 1.00 0.00 O ATOM 255 CB SER A 17 -2.418 5.348 -5.949 1.00 0.00 C ATOM 256 OG SER A 17 -1.558 4.655 -5.037 1.00 0.00 O ATOM 0 H SER A 17 -3.012 5.549 -3.433 1.00 0.00 H new ATOM 0 HA SER A 17 -4.335 6.340 -5.894 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.494 4.787 -6.880 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.986 6.318 -6.196 1.00 0.00 H new ATOM 0 HG SER A 17 -0.685 4.508 -5.458 1.00 0.00 H new ATOM 262 N ARG A 18 -5.037 3.647 -4.337 1.00 0.00 N ATOM 263 CA ARG A 18 -5.911 2.491 -4.158 1.00 0.00 C ATOM 264 C ARG A 18 -5.439 1.112 -4.635 1.00 0.00 C ATOM 265 O ARG A 18 -6.198 0.322 -5.191 1.00 0.00 O ATOM 266 CB ARG A 18 -7.423 2.781 -4.496 1.00 0.00 C ATOM 267 CG ARG A 18 -8.471 2.045 -3.616 1.00 0.00 C ATOM 268 CD ARG A 18 -8.715 2.585 -2.176 1.00 0.00 C ATOM 269 NE ARG A 18 -7.499 2.321 -1.313 1.00 0.00 N ATOM 270 CZ ARG A 18 -7.188 1.094 -0.884 1.00 0.00 C ATOM 271 NH1 ARG A 18 -8.089 0.137 -0.748 1.00 0.00 N ATOM 272 NH2 ARG A 18 -5.937 0.764 -0.631 1.00 0.00 N ATOM 0 H ARG A 18 -4.692 3.983 -3.438 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.823 2.364 -3.079 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.595 3.854 -4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.600 2.513 -5.538 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.424 2.060 -4.146 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.168 1.001 -3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.922 3.655 -2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.591 2.104 -1.742 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.899 3.103 -1.051 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.066 0.321 -0.974 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.807 -0.786 -0.417 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.192 1.449 -0.762 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.714 -0.176 -0.304 1.00 0.00 H new ATOM 286 N LYS A 19 -4.148 0.775 -4.382 1.00 0.00 N ATOM 287 CA LYS A 19 -3.617 -0.531 -4.740 1.00 0.00 C ATOM 288 C LYS A 19 -2.338 -0.834 -3.970 1.00 0.00 C ATOM 289 O LYS A 19 -1.371 -0.077 -4.013 1.00 0.00 O ATOM 290 CB LYS A 19 -3.394 -0.700 -6.284 1.00 0.00 C ATOM 291 CG LYS A 19 -2.684 0.466 -7.010 1.00 0.00 C ATOM 292 CD LYS A 19 -2.273 0.120 -8.450 1.00 0.00 C ATOM 293 CE LYS A 19 -3.443 0.030 -9.438 1.00 0.00 C ATOM 294 NZ LYS A 19 -4.066 1.362 -9.616 1.00 0.00 N ATOM 0 H LYS A 19 -3.474 1.396 -3.934 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.376 -1.259 -4.454 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.813 -1.608 -6.448 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.365 -0.854 -6.754 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.345 1.332 -7.026 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.797 0.752 -6.444 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.570 0.874 -8.805 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.743 -0.833 -8.445 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.089 -0.345 -10.398 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.184 -0.680 -9.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.716 1.336 -10.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.595 1.615 -8.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.325 2.071 -9.788 1.00 0.00 H new ATOM 308 N CYS A 20 -2.258 -2.010 -3.288 1.00 0.00 N ATOM 309 CA CYS A 20 -1.076 -2.513 -2.586 1.00 0.00 C ATOM 310 C CYS A 20 -0.628 -3.767 -3.353 1.00 0.00 C ATOM 311 O CYS A 20 -1.462 -4.358 -4.033 1.00 0.00 O ATOM 312 CB CYS A 20 -1.391 -2.751 -1.066 1.00 0.00 C ATOM 313 SG CYS A 20 0.107 -2.900 -0.022 1.00 0.00 S ATOM 0 H CYS A 20 -3.052 -2.646 -3.218 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.254 -1.797 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.001 -1.927 -0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.986 -3.658 -0.965 1.00 0.00 H new ATOM 318 N ASN A 21 0.661 -4.192 -3.285 1.00 0.00 N ATOM 319 CA ASN A 21 1.163 -5.353 -4.039 1.00 0.00 C ATOM 320 C ASN A 21 1.781 -6.441 -3.158 1.00 0.00 C ATOM 321 O ASN A 21 1.647 -6.419 -1.936 1.00 0.00 O ATOM 322 CB ASN A 21 2.083 -4.919 -5.228 1.00 0.00 C ATOM 323 CG ASN A 21 3.444 -4.333 -4.832 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.441 -5.025 -4.643 1.00 0.00 O ATOM 325 ND2 ASN A 21 3.536 -2.999 -4.747 1.00 0.00 N ATOM 0 H ASN A 21 1.370 -3.738 -2.709 1.00 0.00 H new ATOM 0 HA ASN A 21 0.288 -5.830 -4.480 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.253 -5.785 -5.868 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.549 -4.180 -5.826 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.431 -2.563 -4.526 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.711 -2.420 -4.903 1.00 0.00 H new ATOM 332 N ARG A 22 2.501 -7.435 -3.774 1.00 0.00 N ATOM 333 CA ARG A 22 3.119 -8.582 -3.099 1.00 0.00 C ATOM 334 C ARG A 22 4.389 -8.320 -2.279 1.00 0.00 C ATOM 335 O ARG A 22 4.766 -9.132 -1.431 1.00 0.00 O ATOM 336 CB ARG A 22 3.294 -9.808 -4.050 1.00 0.00 C ATOM 337 CG ARG A 22 4.355 -9.807 -5.163 1.00 0.00 C ATOM 338 CD ARG A 22 4.026 -9.113 -6.511 1.00 0.00 C ATOM 339 NE ARG A 22 4.234 -7.614 -6.484 1.00 0.00 N ATOM 340 CZ ARG A 22 4.440 -6.903 -7.594 1.00 0.00 C ATOM 341 NH1 ARG A 22 4.326 -7.390 -8.820 1.00 0.00 N ATOM 342 NH2 ARG A 22 4.828 -5.652 -7.419 1.00 0.00 N ATOM 0 H ARG A 22 2.660 -7.441 -4.782 1.00 0.00 H new ATOM 0 HA ARG A 22 2.378 -8.821 -2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.495 -10.674 -3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.330 -9.979 -4.529 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.253 -9.338 -4.762 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.607 -10.845 -5.379 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.649 -9.544 -7.294 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.990 -9.324 -6.776 1.00 0.00 H new ATOM 0 HE ARG A 22 4.216 -7.131 -5.586 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.066 -8.366 -8.959 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.498 -6.789 -9.626 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.953 -5.284 -6.476 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.003 -5.054 -8.227 1.00 0.00 H new ATOM 356 N PHE A 23 5.057 -7.146 -2.479 1.00 0.00 N ATOM 357 CA PHE A 23 6.246 -6.743 -1.723 1.00 0.00 C ATOM 358 C PHE A 23 5.937 -5.812 -0.544 1.00 0.00 C ATOM 359 O PHE A 23 6.850 -5.202 0.008 1.00 0.00 O ATOM 360 CB PHE A 23 7.314 -6.075 -2.648 1.00 0.00 C ATOM 361 CG PHE A 23 7.643 -6.997 -3.796 1.00 0.00 C ATOM 362 CD1 PHE A 23 8.184 -8.276 -3.564 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.385 -6.611 -5.123 1.00 0.00 C ATOM 364 CE1 PHE A 23 8.442 -9.151 -4.629 1.00 0.00 C ATOM 365 CE2 PHE A 23 7.667 -7.472 -6.195 1.00 0.00 C ATOM 366 CZ PHE A 23 8.185 -8.747 -5.945 1.00 0.00 C ATOM 0 H PHE A 23 4.771 -6.460 -3.177 1.00 0.00 H new ATOM 0 HA PHE A 23 6.647 -7.668 -1.310 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.937 -5.126 -3.028 1.00 0.00 H new ATOM 0 HB3 PHE A 23 8.216 -5.854 -2.077 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.403 -8.587 -2.553 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.963 -5.637 -5.321 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.839 -10.136 -4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.485 -7.151 -7.210 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.387 -9.419 -6.766 1.00 0.00 H new ATOM 376 N ASN A 24 4.632 -5.692 -0.157 1.00 0.00 N ATOM 377 CA ASN A 24 4.019 -4.914 0.922 1.00 0.00 C ATOM 378 C ASN A 24 3.950 -3.414 0.689 1.00 0.00 C ATOM 379 O ASN A 24 3.554 -2.661 1.563 1.00 0.00 O ATOM 380 CB ASN A 24 4.368 -5.339 2.404 1.00 0.00 C ATOM 381 CG ASN A 24 5.549 -4.672 3.123 1.00 0.00 C ATOM 382 OD1 ASN A 24 5.337 -4.101 4.185 1.00 0.00 O ATOM 383 ND2 ASN A 24 6.806 -4.739 2.649 1.00 0.00 N ATOM 0 H ASN A 24 3.914 -6.207 -0.666 1.00 0.00 H new ATOM 0 HA ASN A 24 2.982 -5.241 0.839 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.478 -5.170 3.011 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.552 -6.413 2.401 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.572 -4.316 3.173 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.993 -5.212 1.765 1.00 0.00 H new ATOM 390 N LYS A 25 4.335 -2.942 -0.517 1.00 0.00 N ATOM 391 CA LYS A 25 4.354 -1.546 -0.922 1.00 0.00 C ATOM 392 C LYS A 25 3.020 -1.160 -1.534 1.00 0.00 C ATOM 393 O LYS A 25 2.391 -1.971 -2.218 1.00 0.00 O ATOM 394 CB LYS A 25 5.516 -1.340 -1.957 1.00 0.00 C ATOM 395 CG LYS A 25 6.056 0.064 -2.180 1.00 0.00 C ATOM 396 CD LYS A 25 7.404 0.090 -2.944 1.00 0.00 C ATOM 397 CE LYS A 25 7.358 -0.327 -4.429 1.00 0.00 C ATOM 398 NZ LYS A 25 8.693 -0.184 -5.061 1.00 0.00 N ATOM 0 H LYS A 25 4.653 -3.565 -1.259 1.00 0.00 H new ATOM 0 HA LYS A 25 4.522 -0.909 -0.053 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.350 -1.969 -1.647 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.172 -1.718 -2.920 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.320 0.644 -2.737 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.184 0.554 -1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.811 1.099 -2.885 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.103 -0.566 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.022 -1.361 -4.510 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.632 0.287 -4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.637 -0.470 -6.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.001 0.808 -5.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.378 -0.789 -4.565 1.00 0.00 H new ATOM 412 N CYS A 26 2.562 0.099 -1.326 1.00 0.00 N ATOM 413 CA CYS A 26 1.397 0.686 -1.978 1.00 0.00 C ATOM 414 C CYS A 26 1.877 1.354 -3.255 1.00 0.00 C ATOM 415 O CYS A 26 2.892 2.049 -3.260 1.00 0.00 O ATOM 416 CB CYS A 26 0.569 1.618 -1.045 1.00 0.00 C ATOM 417 SG CYS A 26 -0.991 0.763 -0.596 1.00 0.00 S ATOM 0 H CYS A 26 3.017 0.742 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 26 0.680 -0.095 -2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.140 1.859 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.352 2.561 -1.548 1.00 0.00 H new ATOM 422 N VAL A 27 1.186 1.090 -4.385 1.00 0.00 N ATOM 423 CA VAL A 27 1.690 1.477 -5.703 1.00 0.00 C ATOM 424 C VAL A 27 1.493 2.979 -6.041 1.00 0.00 C ATOM 425 O VAL A 27 0.408 3.538 -6.155 1.00 0.00 O ATOM 426 CB VAL A 27 1.109 0.679 -6.862 1.00 0.00 C ATOM 427 CG1 VAL A 27 1.970 0.903 -8.128 1.00 0.00 C ATOM 428 CG2 VAL A 27 1.032 -0.828 -6.522 1.00 0.00 C ATOM 0 H VAL A 27 0.284 0.613 -4.402 1.00 0.00 H new ATOM 0 HA VAL A 27 2.752 1.254 -5.605 1.00 0.00 H new ATOM 0 HB VAL A 27 0.093 1.028 -7.048 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.553 0.331 -8.957 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.973 1.963 -8.383 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.991 0.573 -7.937 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.613 -1.371 -7.369 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.032 -1.204 -6.309 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.396 -0.972 -5.648 1.00 0.00 H new