USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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= 0.164 X(o=0.26,f=0) USER MOD Set 1.2: A 24 ASN :FLIP amide:sc= 0.0969 X(o=0,f=0.26) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -1.06 K(o=-1.1,f=-4.9!) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.82 F(o=-4.2,f=-0.82) USER MOD Single : A 7 LYS NZ :NH3+ -125:sc= -0.471 (180deg=-2.17!) USER MOD Single : A 11 HIS : no HD1:sc= -0.134 X(o=-0.13,f=0) USER MOD Single : A 17 SER OG : rot -137:sc= 1.22 USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= 0.124 (180deg=0.0879) USER MOD Single : A 21 ASN : amide:sc= -0.0159 K(o=-0.016,f=-9.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.533 12.557 -4.364 1.00 0.00 N ATOM 2 CA CYS A 1 -1.117 11.567 -3.415 1.00 0.00 C ATOM 3 C CYS A 1 -1.723 10.463 -4.303 1.00 0.00 C ATOM 4 O CYS A 1 -2.625 10.719 -5.078 1.00 0.00 O ATOM 5 CB CYS A 1 -2.190 12.290 -2.542 1.00 0.00 C ATOM 6 SG CYS A 1 -3.958 12.112 -2.895 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.102 13.338 -3.829 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.194 12.093 -4.946 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.283 12.931 -4.980 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.391 11.134 -2.726 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.036 11.965 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.964 13.356 -2.576 1.00 0.00 H new ATOM 13 N ARG A 2 -1.205 9.265 -4.166 1.00 0.00 N ATOM 14 CA ARG A 2 -1.705 8.110 -4.983 1.00 0.00 C ATOM 15 C ARG A 2 -3.107 7.662 -4.571 1.00 0.00 C ATOM 16 O ARG A 2 -3.516 7.843 -3.443 1.00 0.00 O ATOM 17 CB ARG A 2 -0.705 6.930 -4.836 1.00 0.00 C ATOM 18 CG ARG A 2 0.086 6.735 -6.150 1.00 0.00 C ATOM 19 CD ARG A 2 -0.756 5.936 -7.169 1.00 0.00 C ATOM 20 NE ARG A 2 -1.459 6.892 -8.075 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.828 7.387 -9.106 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.775 6.693 -10.210 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.268 8.559 -8.998 1.00 0.00 N ATOM 0 H ARG A 2 -0.451 9.035 -3.518 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.773 8.433 -6.022 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.017 7.127 -4.014 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.244 6.016 -4.588 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.352 7.705 -6.569 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.019 6.209 -5.946 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.115 5.271 -7.748 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.480 5.308 -6.649 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.426 7.157 -7.890 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.223 5.778 -10.259 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.286 7.066 -11.024 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.327 9.073 -8.119 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.229 8.962 -9.792 1.00 0.00 H new ATOM 37 N ILE A 3 -3.808 7.083 -5.509 1.00 0.00 N ATOM 38 CA ILE A 3 -5.194 6.597 -5.250 1.00 0.00 C ATOM 39 C ILE A 3 -5.198 5.297 -4.411 1.00 0.00 C ATOM 40 O ILE A 3 -4.237 4.553 -4.452 1.00 0.00 O ATOM 41 CB ILE A 3 -5.878 6.357 -6.611 1.00 0.00 C ATOM 42 CG1 ILE A 3 -4.930 5.555 -7.565 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.227 7.720 -7.249 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.700 4.419 -8.244 1.00 0.00 C ATOM 0 H ILE A 3 -3.473 6.924 -6.459 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.735 7.348 -4.674 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.787 5.776 -6.457 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.512 6.222 -8.319 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.092 5.148 -6.999 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.711 7.558 -8.212 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.902 8.267 -6.591 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.314 8.298 -7.395 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.030 3.869 -8.905 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.096 3.744 -7.486 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.523 4.834 -8.826 1.00 0.00 H new ATOM 71 N ASN A 5 -6.211 1.393 -3.513 1.00 0.00 N ATOM 72 CA ASN A 5 -6.073 0.103 -4.272 1.00 0.00 C ATOM 73 C ASN A 5 -4.878 0.024 -5.238 1.00 0.00 C ATOM 74 O ASN A 5 -4.589 -1.045 -5.741 1.00 0.00 O ATOM 75 CB ASN A 5 -7.425 -0.168 -5.050 1.00 0.00 C ATOM 76 CG ASN A 5 -7.435 0.185 -6.560 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.632 0.934 -7.083 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.357 -0.355 -7.307 1.00 0.00 N ATOM 0 HA ASN A 5 -5.868 -0.667 -3.528 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.674 -1.224 -4.944 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.219 0.397 -4.562 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.392 -0.146 -8.305 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.043 -0.987 -6.894 1.00 0.00 H new ATOM 85 N GLN A 6 -4.219 1.131 -5.482 1.00 0.00 N ATOM 86 CA GLN A 6 -3.049 1.120 -6.413 1.00 0.00 C ATOM 87 C GLN A 6 -1.893 0.306 -5.822 1.00 0.00 C ATOM 88 O GLN A 6 -1.483 0.539 -4.701 1.00 0.00 O ATOM 89 CB GLN A 6 -2.593 2.565 -6.661 1.00 0.00 C ATOM 90 CG GLN A 6 -1.728 2.616 -7.944 1.00 0.00 C ATOM 91 CD GLN A 6 -2.593 3.059 -9.130 1.00 0.00 C ATOM 92 OE1 GLN A 6 -2.599 4.316 -9.480 1.00 0.00 O flip ATOM 93 NE2 GLN A 6 -3.271 2.263 -9.748 1.00 0.00 N flip ATOM 0 H GLN A 6 -4.441 2.040 -5.077 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.348 0.657 -7.353 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.459 3.219 -6.766 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.020 2.929 -5.808 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.898 3.309 -7.808 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.296 1.635 -8.142 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.272 1.279 -9.481 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.839 2.579 -10.534 1.00 0.00 H new ATOM 102 N LYS A 7 -1.411 -0.621 -6.609 1.00 0.00 N ATOM 103 CA LYS A 7 -0.282 -1.501 -6.179 1.00 0.00 C ATOM 104 C LYS A 7 0.907 -0.676 -5.653 1.00 0.00 C ATOM 105 O LYS A 7 1.632 -0.063 -6.415 1.00 0.00 O ATOM 106 CB LYS A 7 0.140 -2.364 -7.393 1.00 0.00 C ATOM 107 CG LYS A 7 0.816 -3.673 -6.920 1.00 0.00 C ATOM 108 CD LYS A 7 2.299 -3.414 -6.564 1.00 0.00 C ATOM 109 CE LYS A 7 3.019 -4.757 -6.379 1.00 0.00 C ATOM 110 NZ LYS A 7 2.445 -5.485 -5.213 1.00 0.00 N ATOM 0 H LYS A 7 -1.759 -0.809 -7.549 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.608 -2.139 -5.357 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.734 -2.598 -8.001 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.827 -1.801 -8.025 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.290 -4.068 -6.051 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.750 -4.428 -7.703 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.779 -2.837 -7.354 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.368 -2.823 -5.651 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.918 -5.361 -7.281 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.085 -4.590 -6.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.205 -5.725 -4.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.744 -4.881 -4.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.984 -6.358 -5.541 1.00 0.00 H new ATOM 124 N CYS A 8 1.054 -0.693 -4.351 1.00 0.00 N ATOM 125 CA CYS A 8 2.159 0.055 -3.676 1.00 0.00 C ATOM 126 C CYS A 8 2.867 -0.832 -2.651 1.00 0.00 C ATOM 127 O CYS A 8 2.327 -1.820 -2.191 1.00 0.00 O ATOM 128 CB CYS A 8 1.570 1.284 -2.982 1.00 0.00 C ATOM 129 SG CYS A 8 0.156 1.063 -1.873 1.00 0.00 S ATOM 0 H CYS A 8 0.442 -1.204 -3.715 1.00 0.00 H new ATOM 0 HA CYS A 8 2.892 0.362 -4.422 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.369 1.754 -2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.275 1.991 -3.757 1.00 0.00 H new ATOM 134 N PHE A 9 4.069 -0.431 -2.327 1.00 0.00 N ATOM 135 CA PHE A 9 4.892 -1.188 -1.340 1.00 0.00 C ATOM 136 C PHE A 9 4.610 -0.657 0.067 1.00 0.00 C ATOM 137 O PHE A 9 4.471 0.536 0.265 1.00 0.00 O ATOM 138 CB PHE A 9 6.382 -1.008 -1.698 1.00 0.00 C ATOM 139 CG PHE A 9 7.119 -2.345 -1.545 1.00 0.00 C ATOM 140 CD1 PHE A 9 7.203 -3.223 -2.609 1.00 0.00 C ATOM 141 CD2 PHE A 9 7.708 -2.688 -0.342 1.00 0.00 C ATOM 142 CE1 PHE A 9 7.867 -4.425 -2.474 1.00 0.00 C ATOM 143 CE2 PHE A 9 8.371 -3.890 -0.205 1.00 0.00 C ATOM 144 CZ PHE A 9 8.451 -4.760 -1.272 1.00 0.00 C ATOM 0 H PHE A 9 4.520 0.400 -2.710 1.00 0.00 H new ATOM 0 HA PHE A 9 4.641 -2.248 -1.368 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.478 -0.644 -2.721 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.833 -0.257 -1.049 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.746 -2.966 -3.553 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.649 -2.010 0.497 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.929 -5.104 -3.312 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.828 -4.150 0.739 1.00 0.00 H new ATOM 0 HZ PHE A 9 8.970 -5.701 -1.166 1.00 0.00 H new ATOM 154 N GLN A 10 4.536 -1.576 0.997 1.00 0.00 N ATOM 155 CA GLN A 10 4.271 -1.233 2.425 1.00 0.00 C ATOM 156 C GLN A 10 5.254 -0.169 2.934 1.00 0.00 C ATOM 157 O GLN A 10 4.917 0.633 3.782 1.00 0.00 O ATOM 158 CB GLN A 10 4.393 -2.518 3.263 1.00 0.00 C ATOM 159 CG GLN A 10 3.192 -3.444 2.954 1.00 0.00 C ATOM 160 CD GLN A 10 3.530 -4.883 3.364 1.00 0.00 C ATOM 161 OE1 GLN A 10 3.559 -5.220 4.532 1.00 0.00 O ATOM 162 NE2 GLN A 10 3.793 -5.761 2.435 1.00 0.00 N ATOM 0 H GLN A 10 4.651 -2.574 0.820 1.00 0.00 H new ATOM 0 HA GLN A 10 3.268 -0.817 2.515 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.329 -3.028 3.034 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.415 -2.273 4.325 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.308 -3.101 3.491 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.954 -3.405 1.891 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.771 -5.487 1.453 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.021 -6.722 2.691 1.00 0.00 H new ATOM 171 N HIS A 11 6.442 -0.209 2.383 1.00 0.00 N ATOM 172 CA HIS A 11 7.513 0.758 2.764 1.00 0.00 C ATOM 173 C HIS A 11 7.303 2.047 1.962 1.00 0.00 C ATOM 174 O HIS A 11 7.307 3.132 2.510 1.00 0.00 O ATOM 175 CB HIS A 11 8.884 0.144 2.436 1.00 0.00 C ATOM 176 CG HIS A 11 9.123 -1.077 3.329 1.00 0.00 C ATOM 177 ND1 HIS A 11 9.980 -1.129 4.294 1.00 0.00 N ATOM 178 CD2 HIS A 11 8.532 -2.330 3.330 1.00 0.00 C ATOM 179 CE1 HIS A 11 9.940 -2.297 4.852 1.00 0.00 C ATOM 180 NE2 HIS A 11 9.053 -3.077 4.284 1.00 0.00 N ATOM 0 H HIS A 11 6.718 -0.885 1.671 1.00 0.00 H new ATOM 0 HA HIS A 11 7.473 0.980 3.830 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.922 -0.147 1.386 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.671 0.882 2.592 1.00 0.00 H new ATOM 0 HD2 HIS A 11 7.757 -2.649 2.649 1.00 0.00 H new ATOM 0 HE1 HIS A 11 10.562 -2.592 5.684 1.00 0.00 H new ATOM 0 HE2 HIS A 11 8.819 -4.040 4.524 1.00 0.00 H new ATOM 188 N LEU A 12 7.123 1.867 0.677 1.00 0.00 N ATOM 189 CA LEU A 12 6.901 3.018 -0.250 1.00 0.00 C ATOM 190 C LEU A 12 5.396 3.292 -0.377 1.00 0.00 C ATOM 191 O LEU A 12 4.840 3.299 -1.459 1.00 0.00 O ATOM 192 CB LEU A 12 7.513 2.668 -1.632 1.00 0.00 C ATOM 193 CG LEU A 12 9.059 2.564 -1.529 1.00 0.00 C ATOM 194 CD1 LEU A 12 9.600 1.814 -2.763 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.676 3.982 -1.490 1.00 0.00 C ATOM 0 H LEU A 12 7.121 0.953 0.224 1.00 0.00 H new ATOM 0 HA LEU A 12 7.382 3.916 0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.102 1.724 -1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.241 3.431 -2.361 1.00 0.00 H new ATOM 0 HG LEU A 12 9.325 2.026 -0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.685 1.738 -2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.168 0.814 -2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.330 2.359 -3.667 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.761 3.905 -1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.410 4.520 -2.400 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.292 4.522 -0.625 1.00 0.00 H new ATOM 207 N ASP A 13 4.781 3.508 0.759 1.00 0.00 N ATOM 208 CA ASP A 13 3.315 3.791 0.787 1.00 0.00 C ATOM 209 C ASP A 13 3.134 5.266 0.393 1.00 0.00 C ATOM 210 O ASP A 13 3.075 6.161 1.215 1.00 0.00 O ATOM 211 CB ASP A 13 2.764 3.504 2.219 1.00 0.00 C ATOM 212 CG ASP A 13 3.665 4.097 3.323 1.00 0.00 C ATOM 213 OD1 ASP A 13 4.645 3.442 3.639 1.00 0.00 O ATOM 214 OD2 ASP A 13 3.322 5.172 3.790 1.00 0.00 O ATOM 0 H ASP A 13 5.235 3.500 1.672 1.00 0.00 H new ATOM 0 HA ASP A 13 2.763 3.158 0.093 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.760 3.920 2.310 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.677 2.427 2.363 1.00 0.00 H new ATOM 219 N ASP A 14 3.050 5.448 -0.899 1.00 0.00 N ATOM 220 CA ASP A 14 2.876 6.800 -1.510 1.00 0.00 C ATOM 221 C ASP A 14 1.394 7.169 -1.643 1.00 0.00 C ATOM 222 O ASP A 14 1.065 8.231 -2.137 1.00 0.00 O ATOM 223 CB ASP A 14 3.550 6.782 -2.900 1.00 0.00 C ATOM 224 CG ASP A 14 3.261 5.445 -3.622 1.00 0.00 C ATOM 225 OD1 ASP A 14 2.092 5.194 -3.868 1.00 0.00 O ATOM 226 OD2 ASP A 14 4.228 4.746 -3.883 1.00 0.00 O ATOM 0 H ASP A 14 3.097 4.689 -1.579 1.00 0.00 H new ATOM 0 HA ASP A 14 3.336 7.551 -0.868 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.182 7.614 -3.500 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.626 6.919 -2.791 1.00 0.00 H new ATOM 231 N CYS A 15 0.547 6.276 -1.193 1.00 0.00 N ATOM 232 CA CYS A 15 -0.927 6.492 -1.251 1.00 0.00 C ATOM 233 C CYS A 15 -1.337 7.794 -0.559 1.00 0.00 C ATOM 234 O CYS A 15 -0.593 8.337 0.236 1.00 0.00 O ATOM 235 CB CYS A 15 -1.596 5.299 -0.581 1.00 0.00 C ATOM 236 SG CYS A 15 -0.925 3.671 -0.988 1.00 0.00 S ATOM 0 H CYS A 15 0.825 5.386 -0.779 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.242 6.578 -2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.534 5.434 0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.654 5.308 -0.843 1.00 0.00 H new ATOM 241 N CYS A 16 -2.517 8.250 -0.887 1.00 0.00 N ATOM 242 CA CYS A 16 -3.037 9.512 -0.282 1.00 0.00 C ATOM 243 C CYS A 16 -3.217 9.255 1.222 1.00 0.00 C ATOM 244 O CYS A 16 -3.001 10.126 2.043 1.00 0.00 O ATOM 245 CB CYS A 16 -4.377 9.864 -0.960 1.00 0.00 C ATOM 246 SG CYS A 16 -4.759 11.625 -1.102 1.00 0.00 S ATOM 0 H CYS A 16 -3.147 7.800 -1.552 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.355 10.350 -0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.379 9.431 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.180 9.383 -0.402 1.00 0.00 H new ATOM 251 N SER A 17 -3.612 8.040 1.514 1.00 0.00 N ATOM 252 CA SER A 17 -3.838 7.582 2.909 1.00 0.00 C ATOM 253 C SER A 17 -2.503 7.065 3.483 1.00 0.00 C ATOM 254 O SER A 17 -2.392 6.820 4.669 1.00 0.00 O ATOM 255 CB SER A 17 -4.878 6.463 2.875 1.00 0.00 C ATOM 256 OG SER A 17 -4.264 5.430 2.115 1.00 0.00 O ATOM 0 H SER A 17 -3.792 7.324 0.810 1.00 0.00 H new ATOM 0 HA SER A 17 -4.199 8.395 3.540 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.127 6.122 3.880 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.806 6.798 2.413 1.00 0.00 H new ATOM 0 HG SER A 17 -4.918 5.049 1.492 1.00 0.00 H new ATOM 262 N ARG A 18 -1.540 6.917 2.599 1.00 0.00 N ATOM 263 CA ARG A 18 -0.170 6.423 2.955 1.00 0.00 C ATOM 264 C ARG A 18 -0.270 5.050 3.635 1.00 0.00 C ATOM 265 O ARG A 18 0.533 4.696 4.479 1.00 0.00 O ATOM 266 CB ARG A 18 0.510 7.449 3.898 1.00 0.00 C ATOM 267 CG ARG A 18 0.624 8.811 3.181 1.00 0.00 C ATOM 268 CD ARG A 18 1.204 9.850 4.153 1.00 0.00 C ATOM 269 NE ARG A 18 0.199 10.092 5.229 1.00 0.00 N ATOM 270 CZ ARG A 18 0.571 10.101 6.481 1.00 0.00 C ATOM 271 NH1 ARG A 18 0.688 8.966 7.113 1.00 0.00 N ATOM 272 NH2 ARG A 18 0.814 11.245 7.055 1.00 0.00 N ATOM 0 H ARG A 18 -1.655 7.127 1.608 1.00 0.00 H new ATOM 0 HA ARG A 18 0.430 6.315 2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.070 7.556 4.815 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.499 7.094 4.186 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.264 8.720 2.303 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.356 9.133 2.829 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.140 9.490 4.581 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.430 10.778 3.628 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.779 10.250 4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.490 8.090 6.629 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.977 8.954 8.091 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.713 12.112 6.527 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.106 11.274 8.032 1.00 0.00 H new ATOM 286 N LYS A 19 -1.279 4.318 3.227 1.00 0.00 N ATOM 287 CA LYS A 19 -1.541 2.961 3.770 1.00 0.00 C ATOM 288 C LYS A 19 -1.677 1.966 2.612 1.00 0.00 C ATOM 289 O LYS A 19 -2.503 2.156 1.740 1.00 0.00 O ATOM 290 CB LYS A 19 -2.836 3.015 4.574 1.00 0.00 C ATOM 291 CG LYS A 19 -2.565 3.478 6.019 1.00 0.00 C ATOM 292 CD LYS A 19 -3.862 3.319 6.856 1.00 0.00 C ATOM 293 CE LYS A 19 -4.141 4.600 7.663 1.00 0.00 C ATOM 294 NZ LYS A 19 -4.592 5.692 6.753 1.00 0.00 N ATOM 0 H LYS A 19 -1.948 4.621 2.519 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.720 2.637 4.410 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.539 3.697 4.095 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.304 2.031 4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.760 2.889 6.458 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.239 4.518 6.025 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.704 3.106 6.197 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.764 2.470 7.532 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.905 4.405 8.416 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.240 4.908 8.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.969 6.480 7.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.787 6.026 6.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.335 5.332 6.120 1.00 0.00 H new ATOM 308 N CYS A 20 -0.857 0.946 2.643 1.00 0.00 N ATOM 309 CA CYS A 20 -0.869 -0.106 1.598 1.00 0.00 C ATOM 310 C CYS A 20 -1.174 -1.425 2.328 1.00 0.00 C ATOM 311 O CYS A 20 -0.371 -1.905 3.106 1.00 0.00 O ATOM 312 CB CYS A 20 0.507 -0.093 0.945 1.00 0.00 C ATOM 313 SG CYS A 20 0.877 1.396 -0.014 1.00 0.00 S ATOM 0 H CYS A 20 -0.161 0.801 3.375 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.613 0.040 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.263 -0.205 1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.591 -0.960 0.290 1.00 0.00 H new ATOM 318 N ASN A 21 -2.335 -1.963 2.048 1.00 0.00 N ATOM 319 CA ASN A 21 -2.791 -3.245 2.680 1.00 0.00 C ATOM 320 C ASN A 21 -1.904 -4.476 2.416 1.00 0.00 C ATOM 321 O ASN A 21 -0.845 -4.387 1.824 1.00 0.00 O ATOM 322 CB ASN A 21 -4.233 -3.520 2.192 1.00 0.00 C ATOM 323 CG ASN A 21 -4.282 -3.767 0.677 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.288 -3.971 0.009 1.00 0.00 O ATOM 325 ND2 ASN A 21 -5.445 -3.757 0.096 1.00 0.00 N ATOM 0 H ASN A 21 -3.003 -1.559 1.392 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.729 -3.099 3.758 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.635 -4.387 2.715 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.870 -2.672 2.443 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.515 -3.919 -0.909 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.288 -3.587 0.645 1.00 0.00 H new ATOM 332 N ARG A 22 -2.405 -5.595 2.881 1.00 0.00 N ATOM 333 CA ARG A 22 -1.721 -6.904 2.743 1.00 0.00 C ATOM 334 C ARG A 22 -1.575 -7.350 1.281 1.00 0.00 C ATOM 335 O ARG A 22 -0.747 -8.184 0.970 1.00 0.00 O ATOM 336 CB ARG A 22 -2.528 -7.941 3.553 1.00 0.00 C ATOM 337 CG ARG A 22 -3.946 -8.149 2.964 1.00 0.00 C ATOM 338 CD ARG A 22 -4.806 -8.920 3.988 1.00 0.00 C ATOM 339 NE ARG A 22 -5.891 -9.636 3.253 1.00 0.00 N ATOM 340 CZ ARG A 22 -5.818 -10.928 3.076 1.00 0.00 C ATOM 341 NH1 ARG A 22 -5.012 -11.395 2.161 1.00 0.00 N ATOM 342 NH2 ARG A 22 -6.554 -11.708 3.818 1.00 0.00 N ATOM 0 H ARG A 22 -3.299 -5.647 3.370 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.704 -6.813 3.125 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.994 -8.891 3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.609 -7.611 4.589 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.404 -7.187 2.736 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.887 -8.704 2.028 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.191 -9.630 4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.233 -8.232 4.718 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.689 -9.116 2.889 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.453 -10.754 1.599 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.942 -12.401 2.009 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.173 -11.307 4.522 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.510 -12.720 3.694 1.00 0.00 H new ATOM 356 N PHE A 23 -2.386 -6.771 0.430 1.00 0.00 N ATOM 357 CA PHE A 23 -2.359 -7.100 -1.021 1.00 0.00 C ATOM 358 C PHE A 23 -1.357 -6.183 -1.738 1.00 0.00 C ATOM 359 O PHE A 23 -1.350 -6.110 -2.953 1.00 0.00 O ATOM 360 CB PHE A 23 -3.763 -6.890 -1.582 1.00 0.00 C ATOM 361 CG PHE A 23 -4.770 -7.842 -0.921 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.799 -9.182 -1.262 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.670 -7.369 0.018 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.710 -10.035 -0.674 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.579 -8.220 0.606 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.601 -9.553 0.260 1.00 0.00 C ATOM 0 H PHE A 23 -3.079 -6.069 0.690 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.050 -8.134 -1.173 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.073 -5.858 -1.419 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.756 -7.054 -2.660 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.103 -9.564 -1.994 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.659 -6.324 0.292 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.725 -11.080 -0.946 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.276 -7.842 1.339 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.316 -10.219 0.720 1.00 0.00 H new ATOM 376 N ASN A 24 -0.540 -5.512 -0.958 1.00 0.00 N ATOM 377 CA ASN A 24 0.492 -4.572 -1.504 1.00 0.00 C ATOM 378 C ASN A 24 -0.178 -3.589 -2.477 1.00 0.00 C ATOM 379 O ASN A 24 0.351 -3.252 -3.518 1.00 0.00 O ATOM 380 CB ASN A 24 1.589 -5.400 -2.215 1.00 0.00 C ATOM 381 CG ASN A 24 2.267 -6.315 -1.188 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.390 -5.928 -0.645 1.00 0.00 O flip ATOM 383 ND2 ASN A 24 1.783 -7.383 -0.871 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.547 -5.579 0.060 1.00 0.00 H new ATOM 0 HA ASN A 24 0.950 -3.995 -0.701 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.152 -5.994 -3.018 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.324 -4.738 -2.672 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.906 -7.691 -1.292 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.253 -7.972 -0.184 1.00 0.00 H new ATOM 390 N LYS A 25 -1.350 -3.179 -2.064 1.00 0.00 N ATOM 391 CA LYS A 25 -2.207 -2.225 -2.820 1.00 0.00 C ATOM 392 C LYS A 25 -2.591 -1.114 -1.844 1.00 0.00 C ATOM 393 O LYS A 25 -2.597 -1.338 -0.650 1.00 0.00 O ATOM 394 CB LYS A 25 -3.442 -2.978 -3.313 1.00 0.00 C ATOM 395 CG LYS A 25 -3.161 -3.572 -4.706 1.00 0.00 C ATOM 396 CD LYS A 25 -4.448 -4.224 -5.250 1.00 0.00 C ATOM 397 CE LYS A 25 -4.294 -4.467 -6.761 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.567 -5.006 -7.314 1.00 0.00 N ATOM 0 H LYS A 25 -1.765 -3.487 -1.185 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.699 -1.798 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.700 -3.772 -2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.297 -2.304 -3.359 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.820 -2.791 -5.385 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.363 -4.312 -4.645 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.638 -5.166 -4.736 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.305 -3.579 -5.059 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.033 -3.536 -7.264 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.480 -5.168 -6.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.460 -5.169 -8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.798 -5.904 -6.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.333 -4.322 -7.151 1.00 0.00 H new ATOM 412 N CYS A 26 -2.910 0.047 -2.357 1.00 0.00 N ATOM 413 CA CYS A 26 -3.286 1.171 -1.458 1.00 0.00 C ATOM 414 C CYS A 26 -4.631 0.955 -0.765 1.00 0.00 C ATOM 415 O CYS A 26 -5.381 0.050 -1.076 1.00 0.00 O ATOM 416 CB CYS A 26 -3.329 2.459 -2.281 1.00 0.00 C ATOM 417 SG CYS A 26 -1.752 3.194 -2.768 1.00 0.00 S ATOM 0 H CYS A 26 -2.925 0.261 -3.354 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.536 1.233 -0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.901 2.260 -3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.885 3.203 -1.711 1.00 0.00 H new ATOM 422 N VAL A 27 -4.862 1.834 0.171 1.00 0.00 N ATOM 423 CA VAL A 27 -6.114 1.832 0.990 1.00 0.00 C ATOM 424 C VAL A 27 -6.807 3.208 0.870 1.00 0.00 C ATOM 425 O VAL A 27 -8.004 3.240 1.108 1.00 0.00 O ATOM 426 CB VAL A 27 -5.721 1.522 2.464 1.00 0.00 C ATOM 427 CG1 VAL A 27 -6.985 1.426 3.353 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.981 0.163 2.517 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.111 4.156 0.544 1.00 0.00 O ATOM 0 H VAL A 27 -4.212 2.582 0.412 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.815 1.075 0.638 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.081 2.324 2.831 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.692 1.209 4.380 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.524 2.373 3.322 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.630 0.629 2.984 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.703 -0.060 3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.636 -0.623 2.140 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.083 0.214 1.902 1.00 0.00 H new