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 21 ASN : amide:sc= -1.61! C(o=-3.9!,f=-6.7!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 158:sc= -2.29! (180deg=-0.535) USER MOD Set 2.1: A 10 GLN : amide:sc= 0.195 K(o=0.71,f=-3.9!) USER MOD Set 2.2: A 24 ASN : amide:sc= 0.513 K(o=0.71,f=-0.28) USER MOD Single : A 1 CYS N :NH3+ -136:sc= 0.0782 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0806 K(o=-0.081,f=-2.4!) USER MOD Single : A 6 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.00025) USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= -0.0667 (180deg=-0.351) USER MOD Single : A 11 HIS : no HD1:sc= -0.624 K(o=-0.62,f=-1.3) USER MOD Single : A 17 SER OG : rot 83:sc= 1.24 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.073 9.480 4.072 1.00 0.00 N ATOM 2 CA CYS A 1 -4.739 8.256 3.261 1.00 0.00 C ATOM 3 C CYS A 1 -3.296 7.860 3.502 1.00 0.00 C ATOM 4 O CYS A 1 -2.732 8.180 4.543 1.00 0.00 O ATOM 5 CB CYS A 1 -5.088 8.490 1.743 1.00 0.00 C ATOM 6 SG CYS A 1 -4.104 9.778 0.880 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.003 9.356 4.522 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.349 9.618 4.806 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.098 10.313 3.449 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.351 7.413 3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.960 7.547 1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.142 8.757 1.670 1.00 0.00 H new ATOM 13 N ARG A 2 -2.668 7.164 2.527 1.00 0.00 N ATOM 14 CA ARG A 2 -1.300 6.695 2.574 1.00 0.00 C ATOM 15 C ARG A 2 -0.733 6.845 1.182 1.00 0.00 C ATOM 16 O ARG A 2 -1.449 6.628 0.197 1.00 0.00 O ATOM 17 CB ARG A 2 -1.224 5.243 3.090 1.00 0.00 C ATOM 18 CG ARG A 2 0.068 4.978 3.867 1.00 0.00 C ATOM 19 CD ARG A 2 -0.025 4.164 5.179 1.00 0.00 C ATOM 20 NE ARG A 2 1.273 4.421 5.916 1.00 0.00 N ATOM 21 CZ ARG A 2 2.211 3.482 6.060 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.318 2.551 5.139 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.086 3.395 7.052 1.00 0.00 N ATOM 0 H ARG A 2 -3.137 6.913 1.657 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.709 7.282 3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.081 5.041 3.732 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.288 4.555 2.247 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.757 4.459 3.201 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.518 5.942 4.104 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.882 4.479 5.775 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.154 3.102 4.972 1.00 0.00 H new ATOM 0 HE ARG A 2 1.436 5.345 6.317 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.691 2.555 4.334 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.028 1.824 5.229 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.080 4.089 7.799 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.765 2.634 7.068 1.00 0.00 H new ATOM 37 N ILE A 3 0.557 7.264 1.083 1.00 0.00 N ATOM 38 CA ILE A 3 1.250 7.556 -0.150 1.00 0.00 C ATOM 39 C ILE A 3 1.970 6.329 -0.735 1.00 0.00 C ATOM 40 O ILE A 3 2.295 5.389 -0.002 1.00 0.00 O ATOM 41 CB ILE A 3 2.209 8.719 0.085 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.052 8.546 1.377 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.382 10.026 0.061 1.00 0.00 C ATOM 44 CD1 ILE A 3 2.495 9.156 2.673 1.00 0.00 C ATOM 0 H ILE A 3 1.144 7.405 1.905 1.00 0.00 H new ATOM 0 HA ILE A 3 0.512 7.840 -0.900 1.00 0.00 H new ATOM 0 HB ILE A 3 2.953 8.754 -0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.198 7.479 1.543 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.036 8.979 1.197 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.042 10.877 0.227 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.893 10.129 -0.908 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.627 9.994 0.847 1.00 0.00 H new ATOM 0 HD11 ILE A 3 3.185 8.960 3.494 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.378 10.232 2.547 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.527 8.709 2.899 1.00 0.00 H new ATOM 71 N ASN A 5 4.547 3.506 -2.340 1.00 0.00 N ATOM 72 CA ASN A 5 5.798 2.875 -1.904 1.00 0.00 C ATOM 73 C ASN A 5 6.155 2.965 -0.419 1.00 0.00 C ATOM 74 O ASN A 5 7.244 2.555 -0.022 1.00 0.00 O ATOM 75 CB ASN A 5 7.036 3.158 -2.801 1.00 0.00 C ATOM 76 CG ASN A 5 6.783 2.605 -4.193 1.00 0.00 C ATOM 77 OD1 ASN A 5 5.901 1.790 -4.442 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.616 3.020 -5.161 1.00 0.00 N ATOM 0 HA ASN A 5 5.522 1.831 -2.054 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.225 4.230 -2.852 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.925 2.697 -2.370 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.517 2.657 -6.109 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.348 3.698 -4.948 1.00 0.00 H new ATOM 85 N GLN A 6 5.213 3.435 0.442 1.00 0.00 N ATOM 86 CA GLN A 6 5.308 3.431 1.904 1.00 0.00 C ATOM 87 C GLN A 6 4.644 2.134 2.348 1.00 0.00 C ATOM 88 O GLN A 6 3.534 1.824 1.916 1.00 0.00 O ATOM 89 CB GLN A 6 4.621 4.674 2.560 1.00 0.00 C ATOM 90 CG GLN A 6 5.594 5.838 2.870 1.00 0.00 C ATOM 91 CD GLN A 6 6.457 6.227 1.677 1.00 0.00 C ATOM 92 OE1 GLN A 6 7.663 6.025 1.684 1.00 0.00 O ATOM 93 NE2 GLN A 6 5.895 6.741 0.565 1.00 0.00 N ATOM 0 H GLN A 6 4.337 3.840 0.111 1.00 0.00 H new ATOM 0 HA GLN A 6 6.349 3.491 2.222 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.837 5.036 1.895 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.136 4.363 3.485 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.021 6.706 3.195 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.240 5.553 3.701 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.891 6.918 0.536 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.474 6.953 -0.248 1.00 0.00 H new ATOM 102 N LYS A 7 5.352 1.311 3.169 1.00 0.00 N ATOM 103 CA LYS A 7 4.985 -0.063 3.520 1.00 0.00 C ATOM 104 C LYS A 7 3.730 -0.240 4.377 1.00 0.00 C ATOM 105 O LYS A 7 3.654 0.241 5.507 1.00 0.00 O ATOM 106 CB LYS A 7 6.192 -0.851 4.106 1.00 0.00 C ATOM 107 CG LYS A 7 7.256 -1.288 3.095 1.00 0.00 C ATOM 108 CD LYS A 7 7.968 -0.187 2.280 1.00 0.00 C ATOM 109 CE LYS A 7 9.148 -0.705 1.452 1.00 0.00 C ATOM 110 NZ LYS A 7 10.198 -1.278 2.329 1.00 0.00 N ATOM 0 H LYS A 7 6.221 1.609 3.612 1.00 0.00 H new ATOM 0 HA LYS A 7 4.702 -0.497 2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.671 -0.233 4.865 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.811 -1.739 4.611 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.018 -1.852 3.633 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.787 -1.976 2.391 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.246 0.284 1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.324 0.585 2.962 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.800 -1.464 0.751 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.567 0.109 0.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.093 -1.340 1.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.327 -0.667 3.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.911 -2.229 2.638 1.00 0.00 H new ATOM 124 N CYS A 8 2.693 -0.896 3.803 1.00 0.00 N ATOM 125 CA CYS A 8 1.367 -1.104 4.369 1.00 0.00 C ATOM 126 C CYS A 8 1.142 -2.521 4.844 1.00 0.00 C ATOM 127 O CYS A 8 1.981 -3.411 4.736 1.00 0.00 O ATOM 128 CB CYS A 8 0.256 -0.665 3.345 1.00 0.00 C ATOM 129 SG CYS A 8 0.440 -1.339 1.646 1.00 0.00 S ATOM 0 H CYS A 8 2.780 -1.314 2.877 1.00 0.00 H new ATOM 0 HA CYS A 8 1.299 -0.473 5.255 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.715 -0.970 3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.249 0.423 3.287 1.00 0.00 H new ATOM 134 N PHE A 9 -0.067 -2.715 5.396 1.00 0.00 N ATOM 135 CA PHE A 9 -0.650 -3.899 5.959 1.00 0.00 C ATOM 136 C PHE A 9 -1.758 -4.233 4.973 1.00 0.00 C ATOM 137 O PHE A 9 -2.715 -3.477 4.832 1.00 0.00 O ATOM 138 CB PHE A 9 -1.155 -3.492 7.369 1.00 0.00 C ATOM 139 CG PHE A 9 -0.116 -3.816 8.416 1.00 0.00 C ATOM 140 CD1 PHE A 9 1.012 -2.993 8.617 1.00 0.00 C ATOM 141 CD2 PHE A 9 -0.265 -4.955 9.230 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.962 -3.298 9.608 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.680 -5.268 10.218 1.00 0.00 C ATOM 144 CZ PHE A 9 1.793 -4.437 10.409 1.00 0.00 C ATOM 0 H PHE A 9 -0.723 -1.936 5.455 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.003 -4.766 6.091 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.379 -2.425 7.388 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.083 -4.016 7.595 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.148 -2.116 8.001 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.121 -5.598 9.091 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.819 -2.657 9.752 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.551 -6.148 10.831 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.520 -4.674 11.172 1.00 0.00 H new ATOM 154 N GLN A 10 -1.592 -5.351 4.207 1.00 0.00 N ATOM 155 CA GLN A 10 -2.371 -5.846 3.053 1.00 0.00 C ATOM 156 C GLN A 10 -3.903 -5.735 3.023 1.00 0.00 C ATOM 157 O GLN A 10 -4.503 -5.574 1.966 1.00 0.00 O ATOM 158 CB GLN A 10 -1.966 -7.313 2.667 1.00 0.00 C ATOM 159 CG GLN A 10 -0.446 -7.581 2.483 1.00 0.00 C ATOM 160 CD GLN A 10 0.234 -6.607 1.539 1.00 0.00 C ATOM 161 OE1 GLN A 10 1.333 -6.148 1.835 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.347 -6.338 0.349 1.00 0.00 N ATOM 0 H GLN A 10 -0.824 -5.989 4.413 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.070 -5.097 2.321 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.341 -7.986 3.438 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.475 -7.576 1.739 1.00 0.00 H new ATOM 0 HG2 GLN A 10 0.043 -7.532 3.456 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.307 -8.595 2.107 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.261 -6.732 0.127 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.129 -5.741 -0.327 1.00 0.00 H new ATOM 171 N HIS A 11 -4.561 -5.783 4.204 1.00 0.00 N ATOM 172 CA HIS A 11 -5.992 -5.622 4.427 1.00 0.00 C ATOM 173 C HIS A 11 -6.413 -4.179 4.726 1.00 0.00 C ATOM 174 O HIS A 11 -7.574 -3.937 5.038 1.00 0.00 O ATOM 175 CB HIS A 11 -6.412 -6.495 5.650 1.00 0.00 C ATOM 176 CG HIS A 11 -5.468 -6.277 6.824 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.463 -7.166 7.139 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.255 -5.188 7.626 1.00 0.00 C ATOM 179 CE1 HIS A 11 -3.705 -6.587 8.102 1.00 0.00 C ATOM 180 NE2 HIS A 11 -4.139 -5.385 8.417 1.00 0.00 N ATOM 0 H HIS A 11 -4.060 -5.947 5.077 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.483 -5.926 3.502 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.431 -6.246 5.947 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.410 -7.548 5.368 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.871 -4.301 7.639 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.846 -7.057 8.557 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.739 -4.739 9.097 1.00 0.00 H new ATOM 188 N LEU A 12 -5.493 -3.174 4.687 1.00 0.00 N ATOM 189 CA LEU A 12 -5.796 -1.789 5.024 1.00 0.00 C ATOM 190 C LEU A 12 -5.931 -0.975 3.749 1.00 0.00 C ATOM 191 O LEU A 12 -4.958 -0.695 3.051 1.00 0.00 O ATOM 192 CB LEU A 12 -4.741 -1.245 6.001 1.00 0.00 C ATOM 193 CG LEU A 12 -5.104 0.024 6.798 1.00 0.00 C ATOM 194 CD1 LEU A 12 -6.515 0.027 7.420 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.097 0.130 7.931 1.00 0.00 C ATOM 0 H LEU A 12 -4.521 -3.323 4.417 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.753 -1.717 5.541 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.502 -2.034 6.714 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.832 -1.040 5.436 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.085 0.858 6.096 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.673 0.961 7.959 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.261 -0.067 6.631 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.610 -0.811 8.111 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.312 1.017 8.527 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.164 -0.757 8.562 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.091 0.206 7.518 1.00 0.00 H new ATOM 207 N ASP A 13 -7.196 -0.606 3.417 1.00 0.00 N ATOM 208 CA ASP A 13 -7.678 0.047 2.200 1.00 0.00 C ATOM 209 C ASP A 13 -7.323 1.524 1.979 1.00 0.00 C ATOM 210 O ASP A 13 -7.495 2.063 0.883 1.00 0.00 O ATOM 211 CB ASP A 13 -9.240 -0.093 2.131 1.00 0.00 C ATOM 212 CG ASP A 13 -9.673 -1.549 2.315 1.00 0.00 C ATOM 213 OD1 ASP A 13 -9.254 -2.401 1.486 1.00 0.00 O ATOM 214 OD2 ASP A 13 -10.422 -1.812 3.294 1.00 0.00 O ATOM 0 H ASP A 13 -7.965 -0.780 4.064 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.144 -0.478 1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.698 0.526 2.903 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.599 0.278 1.171 1.00 0.00 H new ATOM 219 N ASP A 14 -6.806 2.244 3.014 1.00 0.00 N ATOM 220 CA ASP A 14 -6.482 3.670 2.968 1.00 0.00 C ATOM 221 C ASP A 14 -5.143 4.035 2.313 1.00 0.00 C ATOM 222 O ASP A 14 -4.342 4.784 2.864 1.00 0.00 O ATOM 223 CB ASP A 14 -6.585 4.336 4.375 1.00 0.00 C ATOM 224 CG ASP A 14 -7.987 4.138 4.947 1.00 0.00 C ATOM 225 OD1 ASP A 14 -8.954 4.637 4.313 1.00 0.00 O ATOM 226 OD2 ASP A 14 -8.099 3.495 6.022 1.00 0.00 O ATOM 0 H ASP A 14 -6.604 1.823 3.921 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.247 4.075 2.306 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.845 3.901 5.047 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.361 5.400 4.300 1.00 0.00 H new ATOM 231 N CYS A 15 -4.954 3.561 1.055 1.00 0.00 N ATOM 232 CA CYS A 15 -3.873 3.888 0.121 1.00 0.00 C ATOM 233 C CYS A 15 -4.499 4.916 -0.800 1.00 0.00 C ATOM 234 O CYS A 15 -5.658 4.792 -1.200 1.00 0.00 O ATOM 235 CB CYS A 15 -3.393 2.726 -0.820 1.00 0.00 C ATOM 236 SG CYS A 15 -2.356 1.436 -0.065 1.00 0.00 S ATOM 0 H CYS A 15 -5.607 2.892 0.648 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.003 4.181 0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.275 2.247 -1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.838 3.167 -1.648 1.00 0.00 H new ATOM 241 N CYS A 16 -3.758 5.977 -1.202 1.00 0.00 N ATOM 242 CA CYS A 16 -4.280 7.052 -2.056 1.00 0.00 C ATOM 243 C CYS A 16 -4.420 6.697 -3.539 1.00 0.00 C ATOM 244 O CYS A 16 -5.033 7.443 -4.291 1.00 0.00 O ATOM 245 CB CYS A 16 -3.561 8.430 -1.830 1.00 0.00 C ATOM 246 SG CYS A 16 -4.667 9.671 -1.068 1.00 0.00 S ATOM 0 H CYS A 16 -2.781 6.104 -0.938 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.306 7.175 -1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.689 8.283 -1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.197 8.809 -2.785 1.00 0.00 H new ATOM 251 N SER A 17 -3.903 5.514 -3.971 1.00 0.00 N ATOM 252 CA SER A 17 -4.062 4.937 -5.298 1.00 0.00 C ATOM 253 C SER A 17 -4.790 3.592 -5.188 1.00 0.00 C ATOM 254 O SER A 17 -4.658 2.708 -6.030 1.00 0.00 O ATOM 255 CB SER A 17 -2.765 4.958 -6.173 1.00 0.00 C ATOM 256 OG SER A 17 -1.586 4.499 -5.497 1.00 0.00 O ATOM 0 H SER A 17 -3.340 4.923 -3.359 1.00 0.00 H new ATOM 0 HA SER A 17 -4.707 5.588 -5.888 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.927 4.339 -7.056 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.595 5.976 -6.524 1.00 0.00 H new ATOM 0 HG SER A 17 -1.555 3.520 -5.521 1.00 0.00 H new ATOM 262 N ARG A 18 -5.636 3.441 -4.125 1.00 0.00 N ATOM 263 CA ARG A 18 -6.577 2.372 -3.803 1.00 0.00 C ATOM 264 C ARG A 18 -6.012 1.086 -3.249 1.00 0.00 C ATOM 265 O ARG A 18 -6.675 0.453 -2.434 1.00 0.00 O ATOM 266 CB ARG A 18 -7.683 2.012 -4.865 1.00 0.00 C ATOM 267 CG ARG A 18 -8.847 3.012 -5.052 1.00 0.00 C ATOM 268 CD ARG A 18 -8.709 3.982 -6.218 1.00 0.00 C ATOM 269 NE ARG A 18 -7.815 5.112 -5.830 1.00 0.00 N ATOM 270 CZ ARG A 18 -7.706 6.225 -6.562 1.00 0.00 C ATOM 271 NH1 ARG A 18 -8.468 6.477 -7.619 1.00 0.00 N ATOM 272 NH2 ARG A 18 -6.812 7.147 -6.253 1.00 0.00 N ATOM 0 H ARG A 18 -5.662 4.160 -3.402 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.065 2.909 -2.989 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.193 1.882 -5.830 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.110 1.047 -4.592 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.769 2.446 -5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.955 3.590 -4.134 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.302 3.465 -7.087 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.689 4.363 -6.504 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.266 5.032 -4.974 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.179 5.805 -7.907 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.343 7.343 -8.143 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.198 7.013 -5.450 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.736 7.993 -6.817 1.00 0.00 H new ATOM 286 N LYS A 19 -4.817 0.616 -3.683 1.00 0.00 N ATOM 287 CA LYS A 19 -4.367 -0.716 -3.263 1.00 0.00 C ATOM 288 C LYS A 19 -2.878 -0.924 -3.034 1.00 0.00 C ATOM 289 O LYS A 19 -2.013 -0.318 -3.667 1.00 0.00 O ATOM 290 CB LYS A 19 -4.897 -1.824 -4.243 1.00 0.00 C ATOM 291 CG LYS A 19 -4.198 -1.985 -5.616 1.00 0.00 C ATOM 292 CD LYS A 19 -5.094 -1.784 -6.844 1.00 0.00 C ATOM 293 CE LYS A 19 -5.290 -0.317 -7.238 1.00 0.00 C ATOM 294 NZ LYS A 19 -6.110 -0.226 -8.463 1.00 0.00 N ATOM 0 H LYS A 19 -4.178 1.120 -4.297 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.806 -0.802 -2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.838 -2.782 -3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.953 -1.626 -4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.374 -1.273 -5.670 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.762 -2.983 -5.666 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.662 -2.322 -7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.069 -2.230 -6.647 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.775 0.224 -6.425 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.322 0.156 -7.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.237 0.773 -8.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.632 -0.727 -9.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.039 -0.660 -8.292 1.00 0.00 H new ATOM 308 N CYS A 20 -2.564 -1.895 -2.131 1.00 0.00 N ATOM 309 CA CYS A 20 -1.239 -2.429 -1.788 1.00 0.00 C ATOM 310 C CYS A 20 -0.839 -3.579 -2.736 1.00 0.00 C ATOM 311 O CYS A 20 -1.693 -4.349 -3.168 1.00 0.00 O ATOM 312 CB CYS A 20 -1.209 -2.985 -0.318 1.00 0.00 C ATOM 313 SG CYS A 20 -1.445 -1.717 0.973 1.00 0.00 S ATOM 0 H CYS A 20 -3.297 -2.352 -1.588 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.537 -1.601 -1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.986 -3.742 -0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.254 -3.483 -0.150 1.00 0.00 H new ATOM 318 N ASN A 21 0.480 -3.739 -3.063 1.00 0.00 N ATOM 319 CA ASN A 21 1.031 -4.805 -3.914 1.00 0.00 C ATOM 320 C ASN A 21 1.496 -5.997 -3.066 1.00 0.00 C ATOM 321 O ASN A 21 1.164 -6.080 -1.888 1.00 0.00 O ATOM 322 CB ASN A 21 2.116 -4.264 -4.919 1.00 0.00 C ATOM 323 CG ASN A 21 3.503 -3.890 -4.342 1.00 0.00 C ATOM 324 OD1 ASN A 21 3.995 -4.255 -3.280 1.00 0.00 O ATOM 325 ND2 ASN A 21 4.272 -3.104 -5.115 1.00 0.00 N ATOM 0 H ASN A 21 1.200 -3.101 -2.723 1.00 0.00 H new ATOM 0 HA ASN A 21 0.232 -5.182 -4.552 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.266 -5.019 -5.691 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.708 -3.381 -5.411 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.209 -2.844 -4.806 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.919 -2.768 -6.011 1.00 0.00 H new ATOM 332 N ARG A 22 2.301 -6.958 -3.610 1.00 0.00 N ATOM 333 CA ARG A 22 2.796 -8.113 -2.870 1.00 0.00 C ATOM 334 C ARG A 22 3.988 -7.860 -1.931 1.00 0.00 C ATOM 335 O ARG A 22 4.222 -8.613 -0.993 1.00 0.00 O ATOM 336 CB ARG A 22 3.021 -9.325 -3.844 1.00 0.00 C ATOM 337 CG ARG A 22 4.196 -9.405 -4.856 1.00 0.00 C ATOM 338 CD ARG A 22 5.439 -10.246 -4.473 1.00 0.00 C ATOM 339 NE ARG A 22 6.025 -9.811 -3.161 1.00 0.00 N ATOM 340 CZ ARG A 22 6.885 -10.566 -2.467 1.00 0.00 C ATOM 341 NH1 ARG A 22 7.567 -11.554 -3.024 1.00 0.00 N ATOM 342 NH2 ARG A 22 7.046 -10.343 -1.174 1.00 0.00 N ATOM 0 H ARG A 22 2.614 -6.934 -4.580 1.00 0.00 H new ATOM 0 HA ARG A 22 2.005 -8.366 -2.164 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.096 -10.213 -3.216 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.106 -9.423 -4.428 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.802 -9.801 -5.792 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.532 -8.388 -5.057 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.162 -11.299 -4.416 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.193 -10.157 -5.255 1.00 0.00 H new ATOM 0 HE ARG A 22 5.757 -8.902 -2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.446 -11.762 -4.015 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.214 -12.108 -2.462 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.517 -9.601 -0.715 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.699 -10.913 -0.636 1.00 0.00 H new ATOM 356 N PHE A 23 4.816 -6.812 -2.188 1.00 0.00 N ATOM 357 CA PHE A 23 6.041 -6.417 -1.492 1.00 0.00 C ATOM 358 C PHE A 23 5.811 -5.471 -0.310 1.00 0.00 C ATOM 359 O PHE A 23 6.770 -4.958 0.262 1.00 0.00 O ATOM 360 CB PHE A 23 7.006 -5.666 -2.474 1.00 0.00 C ATOM 361 CG PHE A 23 7.379 -6.490 -3.678 1.00 0.00 C ATOM 362 CD1 PHE A 23 8.366 -7.484 -3.572 1.00 0.00 C ATOM 363 CD2 PHE A 23 6.810 -6.239 -4.944 1.00 0.00 C ATOM 364 CE1 PHE A 23 8.770 -8.223 -4.695 1.00 0.00 C ATOM 365 CE2 PHE A 23 7.207 -6.976 -6.072 1.00 0.00 C ATOM 366 CZ PHE A 23 8.187 -7.969 -5.944 1.00 0.00 C ATOM 0 H PHE A 23 4.613 -6.175 -2.958 1.00 0.00 H new ATOM 0 HA PHE A 23 6.461 -7.351 -1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.531 -4.743 -2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.913 -5.384 -1.939 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.821 -7.682 -2.613 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.059 -5.470 -5.047 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.528 -8.986 -4.597 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.758 -6.778 -7.034 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.493 -8.539 -6.808 1.00 0.00 H new ATOM 376 N ASN A 24 4.517 -5.207 0.028 1.00 0.00 N ATOM 377 CA ASN A 24 4.014 -4.344 1.098 1.00 0.00 C ATOM 378 C ASN A 24 3.813 -2.889 0.678 1.00 0.00 C ATOM 379 O ASN A 24 3.549 -2.052 1.533 1.00 0.00 O ATOM 380 CB ASN A 24 4.798 -4.367 2.474 1.00 0.00 C ATOM 381 CG ASN A 24 4.987 -5.756 3.074 1.00 0.00 C ATOM 382 OD1 ASN A 24 6.092 -6.149 3.432 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.923 -6.566 3.243 1.00 0.00 N ATOM 0 H ASN A 24 3.750 -5.634 -0.492 1.00 0.00 H new ATOM 0 HA ASN A 24 3.051 -4.819 1.285 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.778 -3.913 2.326 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.263 -3.745 3.192 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.045 -7.488 3.662 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.996 -6.257 2.952 1.00 0.00 H new ATOM 390 N LYS A 25 3.942 -2.542 -0.627 1.00 0.00 N ATOM 391 CA LYS A 25 3.889 -1.170 -1.117 1.00 0.00 C ATOM 392 C LYS A 25 2.546 -0.805 -1.729 1.00 0.00 C ATOM 393 O LYS A 25 1.962 -1.627 -2.426 1.00 0.00 O ATOM 394 CB LYS A 25 4.991 -1.055 -2.210 1.00 0.00 C ATOM 395 CG LYS A 25 6.385 -0.916 -1.604 1.00 0.00 C ATOM 396 CD LYS A 25 7.534 -0.750 -2.615 1.00 0.00 C ATOM 397 CE LYS A 25 8.117 -2.034 -3.223 1.00 0.00 C ATOM 398 NZ LYS A 25 7.234 -2.608 -4.271 1.00 0.00 N ATOM 0 H LYS A 25 4.087 -3.228 -1.367 1.00 0.00 H new ATOM 0 HA LYS A 25 4.040 -0.488 -0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.960 -1.937 -2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.784 -0.193 -2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.387 -0.056 -0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.586 -1.796 -0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.180 -0.119 -3.430 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.343 -0.210 -2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.096 -1.819 -3.652 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.269 -2.771 -2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.793 -3.220 -4.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.481 -3.168 -3.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.809 -1.838 -4.827 1.00 0.00 H new ATOM 412 N CYS A 26 2.026 0.448 -1.537 1.00 0.00 N ATOM 413 CA CYS A 26 0.823 1.007 -2.194 1.00 0.00 C ATOM 414 C CYS A 26 1.209 1.332 -3.646 1.00 0.00 C ATOM 415 O CYS A 26 2.113 2.136 -3.882 1.00 0.00 O ATOM 416 CB CYS A 26 0.235 2.319 -1.547 1.00 0.00 C ATOM 417 SG CYS A 26 -0.478 2.214 0.133 1.00 0.00 S ATOM 0 H CYS A 26 2.458 1.112 -0.894 1.00 0.00 H new ATOM 0 HA CYS A 26 0.042 0.254 -2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.031 3.064 -1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.539 2.700 -2.213 1.00 0.00 H new ATOM 422 N VAL A 27 0.569 0.652 -4.627 1.00 0.00 N ATOM 423 CA VAL A 27 0.924 0.793 -6.030 1.00 0.00 C ATOM 424 C VAL A 27 0.145 1.977 -6.661 1.00 0.00 C ATOM 425 O VAL A 27 -1.050 2.173 -6.450 1.00 0.00 O ATOM 426 CB VAL A 27 0.750 -0.496 -6.809 1.00 0.00 C ATOM 427 CG1 VAL A 27 -0.714 -0.976 -6.818 1.00 0.00 C ATOM 428 CG2 VAL A 27 1.352 -0.322 -8.223 1.00 0.00 C ATOM 0 H VAL A 27 -0.197 0.001 -4.455 1.00 0.00 H new ATOM 0 HA VAL A 27 1.989 1.020 -6.085 1.00 0.00 H new ATOM 0 HB VAL A 27 1.298 -1.295 -6.310 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.790 -1.902 -7.388 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.046 -1.151 -5.795 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.344 -0.215 -7.278 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.229 -1.247 -8.787 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.839 0.489 -8.740 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.413 -0.086 -8.140 1.00 0.00 H new