USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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 :FLIP amide:sc= -2.11! C(o=-3.2!,f=-2!) USER MOD Set 1.2: A 24 ASN :FLIP amide:sc= 0.124 F(o=-3.2,f=-2) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.769 F(o=-3.5!,f=-0.77) USER MOD Single : A 6 GLN : amide:sc= -1.57 X(o=-1.6,f=-1.1) USER MOD Single : A 7 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0146) USER MOD Single : A 11 HIS : no HD1:sc= -0.137 X(o=-0.14,f=0) USER MOD Single : A 17 SER OG : rot -158:sc= 1.2 USER MOD Single : A 19 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0302) USER MOD Single : A 21 ASN : amide:sc= -0.139 K(o=-0.14,f=-8.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.135 11.931 -4.533 1.00 0.00 N ATOM 2 CA CYS A 1 -0.625 11.108 -3.553 1.00 0.00 C ATOM 3 C CYS A 1 -1.532 10.194 -4.403 1.00 0.00 C ATOM 4 O CYS A 1 -2.448 10.651 -5.057 1.00 0.00 O ATOM 5 CB CYS A 1 -1.437 12.066 -2.629 1.00 0.00 C ATOM 6 SG CYS A 1 -3.207 12.325 -2.904 1.00 0.00 S ATOM 0 H1 CYS A 1 0.772 12.576 -4.024 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.694 11.308 -5.150 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.529 12.485 -5.110 1.00 0.00 H new ATOM 0 HA CYS A 1 0.006 10.502 -2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.320 11.704 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.957 13.044 -2.678 1.00 0.00 H new ATOM 13 N ARG A 2 -1.236 8.917 -4.365 1.00 0.00 N ATOM 14 CA ARG A 2 -2.018 7.902 -5.144 1.00 0.00 C ATOM 15 C ARG A 2 -3.365 7.511 -4.526 1.00 0.00 C ATOM 16 O ARG A 2 -3.613 7.713 -3.355 1.00 0.00 O ATOM 17 CB ARG A 2 -1.151 6.630 -5.311 1.00 0.00 C ATOM 18 CG ARG A 2 -0.054 6.866 -6.375 1.00 0.00 C ATOM 19 CD ARG A 2 -0.689 6.935 -7.781 1.00 0.00 C ATOM 20 NE ARG A 2 0.352 6.567 -8.785 1.00 0.00 N ATOM 21 CZ ARG A 2 0.186 5.516 -9.541 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.636 5.591 -10.552 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.847 4.427 -9.261 1.00 0.00 N ATOM 0 H ARG A 2 -0.470 8.527 -3.816 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.255 8.371 -6.099 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.692 6.366 -4.358 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.779 5.789 -5.606 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.478 7.793 -6.161 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.680 6.061 -6.337 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.538 6.255 -7.848 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.068 7.938 -7.977 1.00 0.00 H new ATOM 0 HE ARG A 2 1.193 7.137 -8.880 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.135 6.460 -10.740 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.779 4.780 -11.154 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.481 4.406 -8.462 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.730 3.596 -9.841 1.00 0.00 H new ATOM 37 N ILE A 3 -4.190 6.951 -5.373 1.00 0.00 N ATOM 38 CA ILE A 3 -5.555 6.493 -4.985 1.00 0.00 C ATOM 39 C ILE A 3 -5.491 5.210 -4.125 1.00 0.00 C ATOM 40 O ILE A 3 -4.464 4.560 -4.092 1.00 0.00 O ATOM 41 CB ILE A 3 -6.349 6.239 -6.287 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.593 5.198 -7.175 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.511 7.573 -7.055 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.478 4.732 -8.336 1.00 0.00 C ATOM 0 H ILE A 3 -3.962 6.787 -6.354 1.00 0.00 H new ATOM 0 HA ILE A 3 -6.046 7.255 -4.380 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.334 5.841 -6.042 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.677 5.642 -7.565 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.299 4.341 -6.569 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.070 7.398 -7.974 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.049 8.288 -6.433 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.527 7.974 -7.300 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.933 4.008 -8.941 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.382 4.267 -7.941 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.750 5.589 -8.953 1.00 0.00 H new ATOM 71 N ASN A 5 -6.257 1.275 -3.649 1.00 0.00 N ATOM 72 CA ASN A 5 -6.039 0.070 -4.522 1.00 0.00 C ATOM 73 C ASN A 5 -4.778 0.152 -5.399 1.00 0.00 C ATOM 74 O ASN A 5 -4.397 -0.833 -6.001 1.00 0.00 O ATOM 75 CB ASN A 5 -7.319 -0.164 -5.434 1.00 0.00 C ATOM 76 CG ASN A 5 -7.230 0.302 -6.914 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.451 1.281 -7.294 1.00 0.00 O flip ATOM 78 ND2 ASN A 5 -7.900 -0.250 -7.763 1.00 0.00 N flip ATOM 0 HA ASN A 5 -5.883 -0.774 -3.850 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.548 -1.230 -5.428 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.163 0.346 -4.969 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.520 -1.018 -7.504 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -7.843 0.054 -8.735 1.00 0.00 H new ATOM 85 N GLN A 6 -4.169 1.311 -5.452 1.00 0.00 N ATOM 86 CA GLN A 6 -2.936 1.490 -6.279 1.00 0.00 C ATOM 87 C GLN A 6 -1.828 0.556 -5.769 1.00 0.00 C ATOM 88 O GLN A 6 -1.471 0.614 -4.609 1.00 0.00 O ATOM 89 CB GLN A 6 -2.480 2.963 -6.183 1.00 0.00 C ATOM 90 CG GLN A 6 -1.311 3.226 -7.152 1.00 0.00 C ATOM 91 CD GLN A 6 -1.827 3.209 -8.596 1.00 0.00 C ATOM 92 OE1 GLN A 6 -1.452 2.372 -9.393 1.00 0.00 O ATOM 93 NE2 GLN A 6 -2.688 4.115 -8.972 1.00 0.00 N ATOM 0 H GLN A 6 -4.476 2.147 -4.954 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.147 1.242 -7.319 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.313 3.625 -6.420 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.173 3.190 -5.162 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.851 4.189 -6.931 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.539 2.467 -7.022 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.008 4.821 -8.309 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.041 4.117 -9.929 1.00 0.00 H new ATOM 102 N LYS A 7 -1.324 -0.268 -6.657 1.00 0.00 N ATOM 103 CA LYS A 7 -0.240 -1.231 -6.288 1.00 0.00 C ATOM 104 C LYS A 7 0.935 -0.491 -5.628 1.00 0.00 C ATOM 105 O LYS A 7 1.722 0.164 -6.285 1.00 0.00 O ATOM 106 CB LYS A 7 0.228 -1.967 -7.571 1.00 0.00 C ATOM 107 CG LYS A 7 0.929 -3.303 -7.193 1.00 0.00 C ATOM 108 CD LYS A 7 2.463 -3.101 -7.050 1.00 0.00 C ATOM 109 CE LYS A 7 3.161 -3.390 -8.391 1.00 0.00 C ATOM 110 NZ LYS A 7 3.286 -4.861 -8.589 1.00 0.00 N ATOM 0 H LYS A 7 -1.621 -0.314 -7.632 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.621 -1.957 -5.569 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.626 -2.166 -8.218 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.914 -1.334 -8.134 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.519 -3.682 -6.257 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.726 -4.054 -7.957 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.675 -2.080 -6.733 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.854 -3.763 -6.277 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.591 -2.951 -9.210 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.148 -2.927 -8.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.847 -5.050 -9.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.759 -5.283 -7.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.340 -5.278 -8.696 1.00 0.00 H new ATOM 124 N CYS A 8 0.990 -0.628 -4.328 1.00 0.00 N ATOM 125 CA CYS A 8 2.059 0.019 -3.515 1.00 0.00 C ATOM 126 C CYS A 8 2.527 -0.917 -2.406 1.00 0.00 C ATOM 127 O CYS A 8 1.740 -1.649 -1.841 1.00 0.00 O ATOM 128 CB CYS A 8 1.493 1.287 -2.918 1.00 0.00 C ATOM 129 SG CYS A 8 0.097 1.126 -1.779 1.00 0.00 S ATOM 0 H CYS A 8 0.322 -1.175 -3.785 1.00 0.00 H new ATOM 0 HA CYS A 8 2.918 0.248 -4.146 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.299 1.799 -2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.185 1.936 -3.738 1.00 0.00 H new ATOM 134 N PHE A 9 3.802 -0.860 -2.125 1.00 0.00 N ATOM 135 CA PHE A 9 4.372 -1.730 -1.056 1.00 0.00 C ATOM 136 C PHE A 9 4.302 -1.007 0.288 1.00 0.00 C ATOM 137 O PHE A 9 4.255 0.207 0.351 1.00 0.00 O ATOM 138 CB PHE A 9 5.834 -2.063 -1.415 1.00 0.00 C ATOM 139 CG PHE A 9 5.884 -3.469 -2.034 1.00 0.00 C ATOM 140 CD1 PHE A 9 5.262 -3.725 -3.246 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.544 -4.495 -1.387 1.00 0.00 C ATOM 142 CE1 PHE A 9 5.303 -4.987 -3.800 1.00 0.00 C ATOM 143 CE2 PHE A 9 6.585 -5.759 -1.942 1.00 0.00 C ATOM 144 CZ PHE A 9 5.965 -6.005 -3.148 1.00 0.00 C ATOM 0 H PHE A 9 4.473 -0.248 -2.590 1.00 0.00 H new ATOM 0 HA PHE A 9 3.800 -2.655 -0.979 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.227 -1.327 -2.117 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.461 -2.020 -0.524 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.742 -2.930 -3.760 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.031 -4.308 -0.441 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.816 -5.178 -4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.104 -6.556 -1.430 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.998 -6.994 -3.581 1.00 0.00 H new ATOM 154 N GLN A 10 4.294 -1.808 1.321 1.00 0.00 N ATOM 155 CA GLN A 10 4.230 -1.301 2.720 1.00 0.00 C ATOM 156 C GLN A 10 5.300 -0.228 2.973 1.00 0.00 C ATOM 157 O GLN A 10 5.071 0.721 3.695 1.00 0.00 O ATOM 158 CB GLN A 10 4.426 -2.500 3.674 1.00 0.00 C ATOM 159 CG GLN A 10 3.147 -3.380 3.708 1.00 0.00 C ATOM 160 CD GLN A 10 2.966 -4.127 2.376 1.00 0.00 C ATOM 161 OE1 GLN A 10 2.021 -3.748 1.561 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 3.680 -5.060 2.065 1.00 0.00 N flip ATOM 0 H GLN A 10 4.330 -2.825 1.248 1.00 0.00 H new ATOM 0 HA GLN A 10 3.261 -0.833 2.896 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.277 -3.097 3.347 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.655 -2.141 4.677 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.214 -4.097 4.526 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.275 -2.756 3.902 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.423 -5.366 2.694 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.537 -5.537 1.175 1.00 0.00 H new ATOM 171 N HIS A 11 6.438 -0.427 2.355 1.00 0.00 N ATOM 172 CA HIS A 11 7.579 0.527 2.497 1.00 0.00 C ATOM 173 C HIS A 11 7.428 1.664 1.478 1.00 0.00 C ATOM 174 O HIS A 11 7.613 2.820 1.805 1.00 0.00 O ATOM 175 CB HIS A 11 8.895 -0.233 2.253 1.00 0.00 C ATOM 176 CG HIS A 11 9.193 -1.181 3.425 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.342 -1.731 3.642 1.00 0.00 N ATOM 178 CD2 HIS A 11 8.393 -1.652 4.456 1.00 0.00 C ATOM 179 CE1 HIS A 11 10.280 -2.475 4.700 1.00 0.00 C ATOM 180 NE2 HIS A 11 9.086 -2.456 5.239 1.00 0.00 N ATOM 0 H HIS A 11 6.626 -1.225 1.748 1.00 0.00 H new ATOM 0 HA HIS A 11 7.587 0.954 3.500 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.827 -0.802 1.326 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.714 0.476 2.133 1.00 0.00 H new ATOM 0 HD2 HIS A 11 7.353 -1.397 4.597 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.112 -3.042 5.091 1.00 0.00 H new ATOM 0 HE2 HIS A 11 8.766 -2.949 6.072 1.00 0.00 H new ATOM 188 N LEU A 12 7.090 1.286 0.269 1.00 0.00 N ATOM 189 CA LEU A 12 6.905 2.282 -0.832 1.00 0.00 C ATOM 190 C LEU A 12 5.428 2.707 -0.882 1.00 0.00 C ATOM 191 O LEU A 12 4.750 2.560 -1.883 1.00 0.00 O ATOM 192 CB LEU A 12 7.340 1.626 -2.169 1.00 0.00 C ATOM 193 CG LEU A 12 8.837 1.184 -2.085 1.00 0.00 C ATOM 194 CD1 LEU A 12 8.925 -0.332 -1.797 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.545 1.480 -3.424 1.00 0.00 C ATOM 0 H LEU A 12 6.932 0.316 -0.005 1.00 0.00 H new ATOM 0 HA LEU A 12 7.513 3.170 -0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.709 0.763 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.206 2.330 -2.990 1.00 0.00 H new ATOM 0 HG LEU A 12 9.321 1.738 -1.281 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.972 -0.631 -1.740 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.433 -0.552 -0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.433 -0.884 -2.598 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.588 1.170 -3.360 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.052 0.931 -4.226 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.496 2.549 -3.633 1.00 0.00 H new ATOM 207 N ASP A 13 4.981 3.227 0.234 1.00 0.00 N ATOM 208 CA ASP A 13 3.570 3.691 0.356 1.00 0.00 C ATOM 209 C ASP A 13 3.399 5.041 -0.359 1.00 0.00 C ATOM 210 O ASP A 13 3.619 6.096 0.208 1.00 0.00 O ATOM 211 CB ASP A 13 3.223 3.814 1.863 1.00 0.00 C ATOM 212 CG ASP A 13 1.711 3.622 2.083 1.00 0.00 C ATOM 213 OD1 ASP A 13 0.955 4.314 1.416 1.00 0.00 O ATOM 214 OD2 ASP A 13 1.393 2.787 2.914 1.00 0.00 O ATOM 0 H ASP A 13 5.544 3.350 1.076 1.00 0.00 H new ATOM 0 HA ASP A 13 2.894 2.977 -0.113 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.777 3.068 2.432 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.530 4.792 2.235 1.00 0.00 H new ATOM 219 N ASP A 14 3.005 4.950 -1.601 1.00 0.00 N ATOM 220 CA ASP A 14 2.786 6.157 -2.452 1.00 0.00 C ATOM 221 C ASP A 14 1.343 6.675 -2.339 1.00 0.00 C ATOM 222 O ASP A 14 1.004 7.669 -2.949 1.00 0.00 O ATOM 223 CB ASP A 14 3.103 5.774 -3.910 1.00 0.00 C ATOM 224 CG ASP A 14 2.474 4.408 -4.256 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.267 4.389 -4.443 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.239 3.459 -4.309 1.00 0.00 O ATOM 0 H ASP A 14 2.821 4.065 -2.074 1.00 0.00 H new ATOM 0 HA ASP A 14 3.440 6.961 -2.114 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.720 6.539 -4.585 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.182 5.732 -4.055 1.00 0.00 H new ATOM 231 N CYS A 15 0.544 5.988 -1.563 1.00 0.00 N ATOM 232 CA CYS A 15 -0.884 6.373 -1.363 1.00 0.00 C ATOM 233 C CYS A 15 -1.095 7.707 -0.655 1.00 0.00 C ATOM 234 O CYS A 15 -0.230 8.203 0.040 1.00 0.00 O ATOM 235 CB CYS A 15 -1.553 5.275 -0.562 1.00 0.00 C ATOM 236 SG CYS A 15 -1.010 3.593 -0.924 1.00 0.00 S ATOM 0 H CYS A 15 0.830 5.156 -1.047 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.319 6.498 -2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.385 5.470 0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.628 5.333 -0.730 1.00 0.00 H new ATOM 241 N CYS A 16 -2.275 8.229 -0.876 1.00 0.00 N ATOM 242 CA CYS A 16 -2.676 9.530 -0.265 1.00 0.00 C ATOM 243 C CYS A 16 -3.042 9.187 1.187 1.00 0.00 C ATOM 244 O CYS A 16 -2.813 9.955 2.103 1.00 0.00 O ATOM 245 CB CYS A 16 -3.890 10.090 -1.032 1.00 0.00 C ATOM 246 SG CYS A 16 -4.021 11.892 -1.106 1.00 0.00 S ATOM 0 H CYS A 16 -2.989 7.800 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.893 10.287 -0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.859 9.706 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.797 9.699 -0.572 1.00 0.00 H new ATOM 251 N SER A 17 -3.606 8.011 1.322 1.00 0.00 N ATOM 252 CA SER A 17 -4.039 7.465 2.637 1.00 0.00 C ATOM 253 C SER A 17 -2.813 6.911 3.390 1.00 0.00 C ATOM 254 O SER A 17 -2.960 6.382 4.476 1.00 0.00 O ATOM 255 CB SER A 17 -5.053 6.353 2.370 1.00 0.00 C ATOM 256 OG SER A 17 -4.300 5.338 1.717 1.00 0.00 O ATOM 0 H SER A 17 -3.789 7.386 0.537 1.00 0.00 H new ATOM 0 HA SER A 17 -4.495 8.241 3.251 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.494 5.986 3.297 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.873 6.705 1.744 1.00 0.00 H new ATOM 0 HG SER A 17 -4.905 4.756 1.212 1.00 0.00 H new ATOM 262 N ARG A 18 -1.658 7.052 2.773 1.00 0.00 N ATOM 263 CA ARG A 18 -0.347 6.581 3.330 1.00 0.00 C ATOM 264 C ARG A 18 -0.447 5.179 3.957 1.00 0.00 C ATOM 265 O ARG A 18 0.262 4.848 4.888 1.00 0.00 O ATOM 266 CB ARG A 18 0.159 7.634 4.381 1.00 0.00 C ATOM 267 CG ARG A 18 -0.767 7.769 5.619 1.00 0.00 C ATOM 268 CD ARG A 18 -0.095 8.659 6.686 1.00 0.00 C ATOM 269 NE ARG A 18 -0.687 10.029 6.601 1.00 0.00 N ATOM 270 CZ ARG A 18 -0.240 10.879 5.718 1.00 0.00 C ATOM 271 NH1 ARG A 18 0.747 11.665 6.045 1.00 0.00 N ATOM 272 NH2 ARG A 18 -0.796 10.915 4.537 1.00 0.00 N ATOM 0 H ARG A 18 -1.571 7.498 1.860 1.00 0.00 H new ATOM 0 HA ARG A 18 0.369 6.496 2.512 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.158 7.352 4.714 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.247 8.606 3.896 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.723 8.201 5.323 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.977 6.784 6.035 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.250 8.240 7.681 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.982 8.701 6.521 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.440 10.299 7.233 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.156 11.609 6.978 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.110 12.336 5.368 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.567 10.285 4.317 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.459 11.573 3.835 1.00 0.00 H new ATOM 286 N LYS A 19 -1.342 4.397 3.402 1.00 0.00 N ATOM 287 CA LYS A 19 -1.585 3.010 3.873 1.00 0.00 C ATOM 288 C LYS A 19 -1.693 2.044 2.684 1.00 0.00 C ATOM 289 O LYS A 19 -2.488 2.254 1.788 1.00 0.00 O ATOM 290 CB LYS A 19 -2.883 3.021 4.676 1.00 0.00 C ATOM 291 CG LYS A 19 -2.582 3.302 6.162 1.00 0.00 C ATOM 292 CD LYS A 19 -3.898 3.648 6.892 1.00 0.00 C ATOM 293 CE LYS A 19 -3.657 3.667 8.413 1.00 0.00 C ATOM 294 NZ LYS A 19 -2.776 4.814 8.780 1.00 0.00 N ATOM 0 H LYS A 19 -1.929 4.679 2.617 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.756 2.668 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.557 3.782 4.283 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.391 2.062 4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.116 2.431 6.622 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.875 4.127 6.252 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.265 4.619 6.560 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.666 2.915 6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.609 3.747 8.939 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.197 2.730 8.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.675 4.857 9.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.840 4.685 8.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.198 5.700 8.436 1.00 0.00 H new ATOM 308 N CYS A 20 -0.877 1.018 2.723 1.00 0.00 N ATOM 309 CA CYS A 20 -0.842 -0.022 1.665 1.00 0.00 C ATOM 310 C CYS A 20 -1.126 -1.352 2.377 1.00 0.00 C ATOM 311 O CYS A 20 -0.321 -1.817 3.161 1.00 0.00 O ATOM 312 CB CYS A 20 0.542 0.015 1.043 1.00 0.00 C ATOM 313 SG CYS A 20 0.886 1.483 0.046 1.00 0.00 S ATOM 0 H CYS A 20 -0.210 0.860 3.479 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.572 0.125 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.284 -0.049 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.668 -0.869 0.418 1.00 0.00 H new ATOM 318 N ASN A 21 -2.266 -1.922 2.077 1.00 0.00 N ATOM 319 CA ASN A 21 -2.676 -3.220 2.701 1.00 0.00 C ATOM 320 C ASN A 21 -1.763 -4.417 2.386 1.00 0.00 C ATOM 321 O ASN A 21 -0.739 -4.290 1.745 1.00 0.00 O ATOM 322 CB ASN A 21 -4.123 -3.524 2.246 1.00 0.00 C ATOM 323 CG ASN A 21 -4.208 -3.776 0.733 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.228 -3.944 0.034 1.00 0.00 O ATOM 325 ND2 ASN A 21 -5.390 -3.811 0.189 1.00 0.00 N ATOM 0 H ASN A 21 -2.941 -1.538 1.416 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.596 -3.093 3.781 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.495 -4.398 2.781 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.770 -2.688 2.511 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.486 -3.978 -0.813 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.221 -3.672 0.764 1.00 0.00 H new ATOM 332 N ARG A 22 -2.205 -5.550 2.869 1.00 0.00 N ATOM 333 CA ARG A 22 -1.489 -6.839 2.695 1.00 0.00 C ATOM 334 C ARG A 22 -1.413 -7.295 1.232 1.00 0.00 C ATOM 335 O ARG A 22 -0.596 -8.128 0.891 1.00 0.00 O ATOM 336 CB ARG A 22 -2.207 -7.901 3.552 1.00 0.00 C ATOM 337 CG ARG A 22 -3.736 -7.947 3.247 1.00 0.00 C ATOM 338 CD ARG A 22 -4.125 -9.310 2.655 1.00 0.00 C ATOM 339 NE ARG A 22 -3.772 -10.382 3.632 1.00 0.00 N ATOM 340 CZ ARG A 22 -3.912 -11.633 3.290 1.00 0.00 C ATOM 341 NH1 ARG A 22 -5.063 -12.216 3.486 1.00 0.00 N ATOM 342 NH2 ARG A 22 -2.896 -12.258 2.763 1.00 0.00 N ATOM 0 H ARG A 22 -3.072 -5.631 3.400 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.457 -6.704 3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.768 -8.880 3.362 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.053 -7.682 4.609 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.301 -7.766 4.161 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.998 -7.152 2.548 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.193 -9.335 2.438 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.604 -9.474 1.712 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.424 -10.138 4.559 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.835 -11.694 3.901 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.191 -13.194 3.225 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.012 -11.768 2.625 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.985 -13.236 2.489 1.00 0.00 H new ATOM 356 N PHE A 23 -2.268 -6.732 0.413 1.00 0.00 N ATOM 357 CA PHE A 23 -2.299 -7.083 -1.033 1.00 0.00 C ATOM 358 C PHE A 23 -1.337 -6.159 -1.795 1.00 0.00 C ATOM 359 O PHE A 23 -1.362 -6.114 -3.011 1.00 0.00 O ATOM 360 CB PHE A 23 -3.729 -6.892 -1.545 1.00 0.00 C ATOM 361 CG PHE A 23 -4.697 -7.905 -0.910 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.546 -9.261 -1.132 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.740 -7.466 -0.115 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.423 -10.165 -0.568 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.617 -8.369 0.449 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.459 -9.720 0.222 1.00 0.00 C ATOM 0 H PHE A 23 -2.955 -6.033 0.695 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.990 -8.117 -1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.064 -5.879 -1.322 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.746 -7.002 -2.629 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.736 -9.616 -1.752 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.869 -6.409 0.065 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.297 -11.223 -0.747 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.428 -8.018 1.069 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.146 -10.427 0.663 1.00 0.00 H new ATOM 376 N ASN A 24 -0.517 -5.452 -1.050 1.00 0.00 N ATOM 377 CA ASN A 24 0.479 -4.501 -1.635 1.00 0.00 C ATOM 378 C ASN A 24 -0.236 -3.552 -2.606 1.00 0.00 C ATOM 379 O ASN A 24 0.231 -3.251 -3.686 1.00 0.00 O ATOM 380 CB ASN A 24 1.585 -5.318 -2.350 1.00 0.00 C ATOM 381 CG ASN A 24 2.408 -6.042 -1.277 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.580 -5.569 -0.952 1.00 0.00 O flip ATOM 383 ND2 ASN A 24 1.991 -7.040 -0.725 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.499 -5.498 -0.031 1.00 0.00 H new ATOM 0 HA ASN A 24 0.943 -3.897 -0.855 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.142 -6.036 -3.040 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.223 -4.660 -2.940 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.076 -7.416 -0.974 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.556 -7.503 -0.013 1.00 0.00 H new ATOM 390 N LYS A 25 -1.380 -3.128 -2.134 1.00 0.00 N ATOM 391 CA LYS A 25 -2.278 -2.195 -2.864 1.00 0.00 C ATOM 392 C LYS A 25 -2.642 -1.096 -1.867 1.00 0.00 C ATOM 393 O LYS A 25 -2.589 -1.319 -0.673 1.00 0.00 O ATOM 394 CB LYS A 25 -3.524 -2.962 -3.307 1.00 0.00 C ATOM 395 CG LYS A 25 -3.295 -3.556 -4.711 1.00 0.00 C ATOM 396 CD LYS A 25 -4.647 -4.011 -5.296 1.00 0.00 C ATOM 397 CE LYS A 25 -4.483 -4.267 -6.802 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.801 -4.623 -7.397 1.00 0.00 N ATOM 0 H LYS A 25 -1.742 -3.409 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.811 -1.769 -3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.745 -3.758 -2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.387 -2.297 -3.319 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.835 -2.813 -5.363 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.607 -4.400 -4.654 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.987 -4.918 -4.795 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.407 -3.248 -5.125 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.081 -3.379 -7.290 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.769 -5.073 -6.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.687 -4.796 -8.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.168 -5.482 -6.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.470 -3.840 -7.251 1.00 0.00 H new ATOM 412 N CYS A 26 -3.006 0.058 -2.363 1.00 0.00 N ATOM 413 CA CYS A 26 -3.368 1.166 -1.441 1.00 0.00 C ATOM 414 C CYS A 26 -4.702 0.929 -0.738 1.00 0.00 C ATOM 415 O CYS A 26 -5.449 0.028 -1.065 1.00 0.00 O ATOM 416 CB CYS A 26 -3.428 2.460 -2.236 1.00 0.00 C ATOM 417 SG CYS A 26 -1.841 3.179 -2.715 1.00 0.00 S ATOM 0 H CYS A 26 -3.067 0.277 -3.357 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.606 1.222 -0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.009 2.279 -3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.974 3.198 -1.648 1.00 0.00 H new ATOM 422 N VAL A 27 -4.926 1.784 0.222 1.00 0.00 N ATOM 423 CA VAL A 27 -6.168 1.750 1.053 1.00 0.00 C ATOM 424 C VAL A 27 -6.936 3.085 0.900 1.00 0.00 C ATOM 425 O VAL A 27 -6.323 4.033 0.438 1.00 0.00 O ATOM 426 CB VAL A 27 -5.734 1.497 2.526 1.00 0.00 C ATOM 427 CG1 VAL A 27 -6.974 1.336 3.438 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.911 0.183 2.594 1.00 0.00 C ATOM 429 OXT VAL A 27 -8.105 3.088 1.250 1.00 0.00 O ATOM 0 H VAL A 27 -4.278 2.530 0.474 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.842 0.956 0.732 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.141 2.347 2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.651 1.160 4.464 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.575 2.244 3.398 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.570 0.490 3.095 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.603 -0.001 3.623 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.523 -0.648 2.244 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.028 0.274 1.962 1.00 0.00 H new