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= 0.773 K(o=-1.1,f=-10!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -123:sc= -1.83 (180deg=-1.1) USER MOD Set 2.1: A 10 GLN : amide:sc= 0.612 K(o=0.67,f=-0.074) USER MOD Set 2.2: A 24 ASN : amide:sc= 0.0566 K(o=0.67,f=-0.077) USER MOD Single : A 1 CYS N :NH3+ -127:sc= 0.0705 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 6 GLN : amide:sc= -0.316 X(o=-0.32,f=-0.4) USER MOD Single : A 7 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.0397) USER MOD Single : A 11 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.51) USER MOD Single : A 17 SER OG : rot 158:sc= 1.29 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.219 8.723 4.260 1.00 0.00 N ATOM 2 CA CYS A 1 -4.475 7.841 3.290 1.00 0.00 C ATOM 3 C CYS A 1 -2.974 8.127 3.256 1.00 0.00 C ATOM 4 O CYS A 1 -2.494 8.984 3.991 1.00 0.00 O ATOM 5 CB CYS A 1 -5.136 8.009 1.866 1.00 0.00 C ATOM 6 SG CYS A 1 -4.951 9.666 1.074 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.783 8.132 4.904 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.539 9.284 4.811 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.850 9.362 3.735 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.557 6.806 3.621 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.708 7.260 1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.200 7.788 1.953 1.00 0.00 H new ATOM 13 N ARG A 2 -2.239 7.419 2.356 1.00 0.00 N ATOM 14 CA ARG A 2 -0.816 7.583 2.105 1.00 0.00 C ATOM 15 C ARG A 2 -0.564 7.680 0.613 1.00 0.00 C ATOM 16 O ARG A 2 -1.411 7.402 -0.230 1.00 0.00 O ATOM 17 CB ARG A 2 0.050 6.387 2.580 1.00 0.00 C ATOM 18 CG ARG A 2 0.027 6.114 4.074 1.00 0.00 C ATOM 19 CD ARG A 2 0.741 7.132 4.979 1.00 0.00 C ATOM 20 NE ARG A 2 1.472 6.318 6.007 1.00 0.00 N ATOM 21 CZ ARG A 2 2.468 6.819 6.752 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.730 8.120 6.847 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.275 6.023 7.434 1.00 0.00 N ATOM 0 H ARG A 2 -2.656 6.694 1.772 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.538 8.480 2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.285 5.490 2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.082 6.565 2.277 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.014 6.050 4.391 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.474 5.135 4.247 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.432 7.750 4.405 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.026 7.807 5.450 1.00 0.00 H new ATOM 0 HE ARG A 2 1.200 5.345 6.144 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.159 8.794 6.337 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.502 8.444 7.430 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.144 5.012 7.398 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.028 6.420 7.996 1.00 0.00 H new ATOM 37 N ILE A 3 0.685 8.028 0.275 1.00 0.00 N ATOM 38 CA ILE A 3 1.266 8.175 -1.044 1.00 0.00 C ATOM 39 C ILE A 3 1.803 6.836 -1.599 1.00 0.00 C ATOM 40 O ILE A 3 1.883 5.860 -0.849 1.00 0.00 O ATOM 41 CB ILE A 3 2.362 9.247 -0.948 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.544 8.855 -0.018 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.672 10.549 -0.472 1.00 0.00 C ATOM 44 CD1 ILE A 3 4.653 9.907 0.017 1.00 0.00 C ATOM 0 H ILE A 3 1.373 8.231 1.000 1.00 0.00 H new ATOM 0 HA ILE A 3 0.501 8.488 -1.755 1.00 0.00 H new ATOM 0 HB ILE A 3 2.825 9.374 -1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.167 8.699 0.993 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.962 7.906 -0.352 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.413 11.344 -0.388 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.908 10.840 -1.193 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.209 10.381 0.500 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.449 9.575 0.684 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.055 10.046 -0.987 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.247 10.852 0.379 1.00 0.00 H new ATOM 71 N ASN A 5 4.521 3.976 -2.692 1.00 0.00 N ATOM 72 CA ASN A 5 5.781 3.515 -2.078 1.00 0.00 C ATOM 73 C ASN A 5 5.778 3.697 -0.566 1.00 0.00 C ATOM 74 O ASN A 5 6.824 3.691 0.080 1.00 0.00 O ATOM 75 CB ASN A 5 7.119 4.101 -2.645 1.00 0.00 C ATOM 76 CG ASN A 5 7.234 3.854 -4.131 1.00 0.00 C ATOM 77 OD1 ASN A 5 7.391 2.726 -4.580 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.172 4.922 -4.947 1.00 0.00 N ATOM 0 HA ASN A 5 5.784 2.462 -2.359 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.164 5.172 -2.447 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.966 3.646 -2.131 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.256 4.798 -5.956 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.041 5.855 -4.557 1.00 0.00 H new ATOM 85 N GLN A 6 4.580 3.841 0.047 1.00 0.00 N ATOM 86 CA GLN A 6 4.406 3.924 1.490 1.00 0.00 C ATOM 87 C GLN A 6 3.922 2.541 1.911 1.00 0.00 C ATOM 88 O GLN A 6 3.176 1.903 1.175 1.00 0.00 O ATOM 89 CB GLN A 6 3.432 5.062 1.890 1.00 0.00 C ATOM 90 CG GLN A 6 3.743 5.727 3.252 1.00 0.00 C ATOM 91 CD GLN A 6 4.737 6.901 3.171 1.00 0.00 C ATOM 92 OE1 GLN A 6 5.430 7.103 2.179 1.00 0.00 O ATOM 93 NE2 GLN A 6 4.838 7.717 4.248 1.00 0.00 N ATOM 0 H GLN A 6 3.702 3.902 -0.468 1.00 0.00 H new ATOM 0 HA GLN A 6 5.333 4.182 2.003 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.450 5.827 1.114 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.419 4.662 1.919 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.811 6.085 3.690 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.144 4.972 3.929 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.261 7.548 5.072 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.491 8.501 4.235 1.00 0.00 H new ATOM 102 N LYS A 7 4.386 2.008 3.059 1.00 0.00 N ATOM 103 CA LYS A 7 4.161 0.624 3.486 1.00 0.00 C ATOM 104 C LYS A 7 2.798 0.322 4.149 1.00 0.00 C ATOM 105 O LYS A 7 2.247 1.125 4.898 1.00 0.00 O ATOM 106 CB LYS A 7 5.375 0.193 4.374 1.00 0.00 C ATOM 107 CG LYS A 7 6.519 -0.481 3.582 1.00 0.00 C ATOM 108 CD LYS A 7 7.135 0.351 2.428 1.00 0.00 C ATOM 109 CE LYS A 7 8.463 -0.217 1.904 1.00 0.00 C ATOM 110 NZ LYS A 7 8.317 -1.619 1.448 1.00 0.00 N ATOM 0 H LYS A 7 4.940 2.545 3.726 1.00 0.00 H new ATOM 0 HA LYS A 7 4.100 0.017 2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.768 1.071 4.886 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.024 -0.495 5.144 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.314 -0.738 4.281 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.144 -1.417 3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.421 0.402 1.606 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.297 1.372 2.773 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.822 0.399 1.079 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.216 -0.167 2.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.996 -1.808 0.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.503 -2.264 2.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.350 -1.771 1.098 1.00 0.00 H new ATOM 124 N CYS A 8 2.212 -0.865 3.862 1.00 0.00 N ATOM 125 CA CYS A 8 0.903 -1.297 4.353 1.00 0.00 C ATOM 126 C CYS A 8 0.838 -2.791 4.685 1.00 0.00 C ATOM 127 O CYS A 8 1.731 -3.313 5.343 1.00 0.00 O ATOM 128 CB CYS A 8 -0.252 -0.810 3.424 1.00 0.00 C ATOM 129 SG CYS A 8 -0.025 -1.252 1.670 1.00 0.00 S ATOM 0 H CYS A 8 2.659 -1.561 3.264 1.00 0.00 H new ATOM 0 HA CYS A 8 0.753 -0.803 5.313 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.192 -1.234 3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.340 0.273 3.507 1.00 0.00 H new ATOM 134 N PHE A 9 -0.274 -3.464 4.292 1.00 0.00 N ATOM 135 CA PHE A 9 -0.720 -4.790 4.663 1.00 0.00 C ATOM 136 C PHE A 9 -1.699 -5.190 3.554 1.00 0.00 C ATOM 137 O PHE A 9 -2.091 -4.346 2.752 1.00 0.00 O ATOM 138 CB PHE A 9 -1.467 -4.652 6.041 1.00 0.00 C ATOM 139 CG PHE A 9 -0.638 -5.195 7.176 1.00 0.00 C ATOM 140 CD1 PHE A 9 -0.607 -6.576 7.441 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.068 -4.330 8.033 1.00 0.00 C ATOM 142 CE1 PHE A 9 0.109 -7.083 8.538 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.787 -4.828 9.131 1.00 0.00 C ATOM 144 CZ PHE A 9 0.807 -6.207 9.383 1.00 0.00 C ATOM 0 H PHE A 9 -0.931 -3.030 3.644 1.00 0.00 H new ATOM 0 HA PHE A 9 0.078 -5.526 4.766 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.698 -3.603 6.227 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.417 -5.184 5.996 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.141 -7.255 6.793 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.056 -3.267 7.843 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.122 -8.146 8.731 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.323 -4.151 9.780 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.359 -6.595 10.227 1.00 0.00 H new ATOM 154 N GLN A 10 -2.143 -6.479 3.480 1.00 0.00 N ATOM 155 CA GLN A 10 -3.038 -7.036 2.457 1.00 0.00 C ATOM 156 C GLN A 10 -4.518 -6.661 2.548 1.00 0.00 C ATOM 157 O GLN A 10 -5.305 -6.899 1.634 1.00 0.00 O ATOM 158 CB GLN A 10 -2.965 -8.600 2.522 1.00 0.00 C ATOM 159 CG GLN A 10 -1.616 -9.203 2.125 1.00 0.00 C ATOM 160 CD GLN A 10 -1.323 -8.784 0.696 1.00 0.00 C ATOM 161 OE1 GLN A 10 -2.102 -9.017 -0.221 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.214 -8.055 0.496 1.00 0.00 N ATOM 0 H GLN A 10 -1.866 -7.178 4.169 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.674 -6.600 1.527 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.203 -8.918 3.537 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.736 -9.012 1.870 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.830 -8.854 2.794 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.645 -10.290 2.206 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.422 -7.872 1.272 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.008 -7.684 -0.432 1.00 0.00 H new ATOM 171 N HIS A 11 -4.929 -6.120 3.709 1.00 0.00 N ATOM 172 CA HIS A 11 -6.314 -5.837 4.052 1.00 0.00 C ATOM 173 C HIS A 11 -6.469 -4.482 4.722 1.00 0.00 C ATOM 174 O HIS A 11 -7.268 -4.325 5.641 1.00 0.00 O ATOM 175 CB HIS A 11 -6.864 -6.992 4.960 1.00 0.00 C ATOM 176 CG HIS A 11 -5.758 -7.611 5.781 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.141 -8.798 5.442 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.943 -7.020 6.698 1.00 0.00 C ATOM 179 CE1 HIS A 11 -3.982 -8.855 6.142 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.815 -7.794 6.903 1.00 0.00 N ATOM 0 H HIS A 11 -4.277 -5.864 4.451 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.899 -5.791 3.134 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.638 -6.602 5.621 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -7.331 -7.756 4.339 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.148 -6.083 7.194 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.279 -9.673 6.083 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.024 -7.587 7.513 1.00 0.00 H new ATOM 188 N LEU A 12 -5.744 -3.427 4.268 1.00 0.00 N ATOM 189 CA LEU A 12 -5.905 -2.083 4.818 1.00 0.00 C ATOM 190 C LEU A 12 -5.859 -1.061 3.686 1.00 0.00 C ATOM 191 O LEU A 12 -4.921 -1.046 2.894 1.00 0.00 O ATOM 192 CB LEU A 12 -4.859 -1.780 5.915 1.00 0.00 C ATOM 193 CG LEU A 12 -5.221 -0.633 6.886 1.00 0.00 C ATOM 194 CD1 LEU A 12 -6.556 -0.825 7.633 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.123 -0.552 7.925 1.00 0.00 C ATOM 0 H LEU A 12 -5.048 -3.495 3.525 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.878 -2.019 5.305 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.697 -2.687 6.497 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.912 -1.538 5.432 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.325 0.269 6.284 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.730 0.026 8.292 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.370 -0.898 6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.514 -1.739 8.225 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.347 0.250 8.629 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.059 -1.499 8.461 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.172 -0.348 7.434 1.00 0.00 H new ATOM 207 N ASP A 13 -6.866 -0.149 3.568 1.00 0.00 N ATOM 208 CA ASP A 13 -6.969 0.863 2.523 1.00 0.00 C ATOM 209 C ASP A 13 -6.256 2.188 2.846 1.00 0.00 C ATOM 210 O ASP A 13 -6.766 3.269 2.558 1.00 0.00 O ATOM 211 CB ASP A 13 -8.467 1.067 2.066 1.00 0.00 C ATOM 212 CG ASP A 13 -9.405 1.708 3.109 1.00 0.00 C ATOM 213 OD1 ASP A 13 -9.702 1.031 4.130 1.00 0.00 O ATOM 214 OD2 ASP A 13 -9.814 2.881 2.888 1.00 0.00 O ATOM 0 H ASP A 13 -7.643 -0.113 4.228 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.415 0.467 1.672 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.472 1.688 1.170 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.877 0.097 1.784 1.00 0.00 H new ATOM 219 N ASP A 14 -5.013 2.150 3.420 1.00 0.00 N ATOM 220 CA ASP A 14 -4.190 3.325 3.740 1.00 0.00 C ATOM 221 C ASP A 14 -3.347 3.810 2.548 1.00 0.00 C ATOM 222 O ASP A 14 -2.367 4.513 2.738 1.00 0.00 O ATOM 223 CB ASP A 14 -3.199 3.066 4.940 1.00 0.00 C ATOM 224 CG ASP A 14 -3.887 2.840 6.292 1.00 0.00 C ATOM 225 OD1 ASP A 14 -5.133 2.984 6.397 1.00 0.00 O ATOM 226 OD2 ASP A 14 -3.136 2.525 7.252 1.00 0.00 O ATOM 0 H ASP A 14 -4.560 1.272 3.673 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.917 4.090 4.014 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.586 2.195 4.708 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.523 3.917 5.028 1.00 0.00 H new ATOM 231 N CYS A 15 -3.715 3.458 1.303 1.00 0.00 N ATOM 232 CA CYS A 15 -3.062 3.790 0.054 1.00 0.00 C ATOM 233 C CYS A 15 -4.062 4.596 -0.713 1.00 0.00 C ATOM 234 O CYS A 15 -5.180 4.130 -0.932 1.00 0.00 O ATOM 235 CB CYS A 15 -2.745 2.521 -0.769 1.00 0.00 C ATOM 236 SG CYS A 15 -1.647 1.406 0.118 1.00 0.00 S ATOM 0 H CYS A 15 -4.546 2.888 1.148 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.125 4.314 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.673 2.002 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.286 2.807 -1.715 1.00 0.00 H new ATOM 241 N CYS A 16 -3.697 5.839 -1.125 1.00 0.00 N ATOM 242 CA CYS A 16 -4.584 6.817 -1.761 1.00 0.00 C ATOM 243 C CYS A 16 -4.920 6.570 -3.228 1.00 0.00 C ATOM 244 O CYS A 16 -5.802 7.205 -3.804 1.00 0.00 O ATOM 245 CB CYS A 16 -4.069 8.247 -1.434 1.00 0.00 C ATOM 246 SG CYS A 16 -5.387 9.386 -0.903 1.00 0.00 S ATOM 0 H CYS A 16 -2.745 6.187 -1.015 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.574 6.692 -1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.316 8.183 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.577 8.658 -2.315 1.00 0.00 H new ATOM 251 N SER A 17 -4.242 5.550 -3.813 1.00 0.00 N ATOM 252 CA SER A 17 -4.417 4.935 -5.112 1.00 0.00 C ATOM 253 C SER A 17 -5.346 3.724 -4.997 1.00 0.00 C ATOM 254 O SER A 17 -5.824 3.195 -5.994 1.00 0.00 O ATOM 255 CB SER A 17 -3.023 4.474 -5.626 1.00 0.00 C ATOM 256 OG SER A 17 -2.251 3.871 -4.573 1.00 0.00 O ATOM 0 H SER A 17 -3.476 5.102 -3.310 1.00 0.00 H new ATOM 0 HA SER A 17 -4.860 5.650 -5.805 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.151 3.761 -6.440 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.482 5.328 -6.033 1.00 0.00 H new ATOM 0 HG SER A 17 -1.563 3.291 -4.962 1.00 0.00 H new ATOM 262 N ARG A 18 -5.606 3.277 -3.737 1.00 0.00 N ATOM 263 CA ARG A 18 -6.455 2.182 -3.279 1.00 0.00 C ATOM 264 C ARG A 18 -5.932 0.781 -3.571 1.00 0.00 C ATOM 265 O ARG A 18 -6.685 -0.140 -3.884 1.00 0.00 O ATOM 266 CB ARG A 18 -7.967 2.351 -3.642 1.00 0.00 C ATOM 267 CG ARG A 18 -8.559 3.736 -3.294 1.00 0.00 C ATOM 268 CD ARG A 18 -8.682 4.046 -1.796 1.00 0.00 C ATOM 269 NE ARG A 18 -8.483 5.525 -1.646 1.00 0.00 N ATOM 270 CZ ARG A 18 -8.352 6.123 -0.469 1.00 0.00 C ATOM 271 NH1 ARG A 18 -8.308 5.421 0.647 1.00 0.00 N ATOM 272 NH2 ARG A 18 -8.213 7.433 -0.440 1.00 0.00 N ATOM 0 H ARG A 18 -5.167 3.740 -2.941 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.394 2.272 -2.194 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.093 2.174 -4.710 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.540 1.584 -3.122 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.938 4.503 -3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.548 3.812 -3.745 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.659 3.746 -1.417 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.936 3.495 -1.224 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.447 6.098 -2.489 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.375 4.404 0.613 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.207 5.895 1.544 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.208 7.965 -1.310 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.111 7.915 0.453 1.00 0.00 H new ATOM 286 N LYS A 19 -4.596 0.576 -3.464 1.00 0.00 N ATOM 287 CA LYS A 19 -4.013 -0.744 -3.676 1.00 0.00 C ATOM 288 C LYS A 19 -2.644 -0.892 -3.031 1.00 0.00 C ATOM 289 O LYS A 19 -1.691 -0.196 -3.383 1.00 0.00 O ATOM 290 CB LYS A 19 -3.886 -1.156 -5.193 1.00 0.00 C ATOM 291 CG LYS A 19 -3.757 -2.673 -5.441 1.00 0.00 C ATOM 292 CD LYS A 19 -3.136 -3.039 -6.796 1.00 0.00 C ATOM 293 CE LYS A 19 -2.113 -4.171 -6.651 1.00 0.00 C ATOM 294 NZ LYS A 19 -1.459 -4.478 -7.943 1.00 0.00 N ATOM 0 H LYS A 19 -3.921 1.306 -3.235 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.726 -1.414 -3.195 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.760 -0.787 -5.730 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.016 -0.657 -5.619 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.151 -3.109 -4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.746 -3.126 -5.373 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.921 -3.342 -7.489 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.653 -2.162 -7.226 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.358 -3.889 -5.917 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.608 -5.064 -6.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.773 -5.248 -7.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.178 -4.770 -8.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.966 -3.631 -8.292 1.00 0.00 H new ATOM 308 N CYS A 20 -2.514 -1.914 -2.133 1.00 0.00 N ATOM 309 CA CYS A 20 -1.305 -2.494 -1.569 1.00 0.00 C ATOM 310 C CYS A 20 -0.950 -3.706 -2.432 1.00 0.00 C ATOM 311 O CYS A 20 -1.846 -4.352 -2.968 1.00 0.00 O ATOM 312 CB CYS A 20 -1.584 -3.061 -0.140 1.00 0.00 C ATOM 313 SG CYS A 20 -1.890 -1.744 1.063 1.00 0.00 S ATOM 0 H CYS A 20 -3.344 -2.380 -1.766 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.524 -1.734 -1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.446 -3.727 -0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.733 -3.659 0.186 1.00 0.00 H new ATOM 318 N ASN A 21 0.354 -4.062 -2.570 1.00 0.00 N ATOM 319 CA ASN A 21 0.801 -5.256 -3.314 1.00 0.00 C ATOM 320 C ASN A 21 1.402 -6.336 -2.394 1.00 0.00 C ATOM 321 O ASN A 21 1.191 -6.332 -1.181 1.00 0.00 O ATOM 322 CB ASN A 21 1.720 -4.895 -4.538 1.00 0.00 C ATOM 323 CG ASN A 21 3.148 -4.460 -4.179 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.093 -5.244 -4.205 1.00 0.00 O ATOM 325 ND2 ASN A 21 3.344 -3.192 -3.799 1.00 0.00 N ATOM 0 H ASN A 21 1.121 -3.525 -2.166 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.094 -5.706 -3.744 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.776 -5.761 -5.197 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.245 -4.094 -5.104 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.277 -2.878 -3.532 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.560 -2.539 -3.777 1.00 0.00 H new ATOM 332 N ARG A 22 2.207 -7.284 -2.973 1.00 0.00 N ATOM 333 CA ARG A 22 2.928 -8.378 -2.314 1.00 0.00 C ATOM 334 C ARG A 22 4.206 -7.980 -1.579 1.00 0.00 C ATOM 335 O ARG A 22 4.642 -8.671 -0.659 1.00 0.00 O ATOM 336 CB ARG A 22 3.140 -9.619 -3.225 1.00 0.00 C ATOM 337 CG ARG A 22 3.977 -9.514 -4.499 1.00 0.00 C ATOM 338 CD ARG A 22 3.318 -8.825 -5.713 1.00 0.00 C ATOM 339 NE ARG A 22 3.809 -7.402 -5.882 1.00 0.00 N ATOM 340 CZ ARG A 22 4.110 -6.874 -7.075 1.00 0.00 C ATOM 341 NH1 ARG A 22 3.823 -7.455 -8.230 1.00 0.00 N ATOM 342 NH2 ARG A 22 4.741 -5.710 -7.091 1.00 0.00 N ATOM 0 H ARG A 22 2.367 -7.286 -3.980 1.00 0.00 H new ATOM 0 HA ARG A 22 2.240 -8.675 -1.522 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.590 -10.397 -2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.152 -9.975 -3.518 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.893 -8.975 -4.259 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.268 -10.521 -4.797 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.534 -9.395 -6.617 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.235 -8.824 -5.588 1.00 0.00 H new ATOM 0 HE ARG A 22 3.915 -6.821 -5.051 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.346 -8.356 -8.243 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.079 -7.001 -9.107 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.981 -5.248 -6.214 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.987 -5.276 -7.980 1.00 0.00 H new ATOM 356 N PHE A 23 4.822 -6.808 -1.916 1.00 0.00 N ATOM 357 CA PHE A 23 5.967 -6.223 -1.201 1.00 0.00 C ATOM 358 C PHE A 23 5.510 -5.400 0.022 1.00 0.00 C ATOM 359 O PHE A 23 6.312 -4.857 0.776 1.00 0.00 O ATOM 360 CB PHE A 23 6.846 -5.315 -2.135 1.00 0.00 C ATOM 361 CG PHE A 23 7.469 -6.025 -3.324 1.00 0.00 C ATOM 362 CD1 PHE A 23 7.579 -7.427 -3.439 1.00 0.00 C ATOM 363 CD2 PHE A 23 8.022 -5.238 -4.355 1.00 0.00 C ATOM 364 CE1 PHE A 23 8.225 -8.020 -4.536 1.00 0.00 C ATOM 365 CE2 PHE A 23 8.673 -5.819 -5.456 1.00 0.00 C ATOM 366 CZ PHE A 23 8.774 -7.213 -5.543 1.00 0.00 C ATOM 0 H PHE A 23 4.520 -6.243 -2.710 1.00 0.00 H new ATOM 0 HA PHE A 23 6.573 -7.063 -0.862 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.229 -4.495 -2.504 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.643 -4.871 -1.538 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.158 -8.056 -2.669 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.943 -4.162 -4.297 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.299 -9.095 -4.604 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.093 -5.194 -6.231 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.275 -7.667 -6.386 1.00 0.00 H new ATOM 376 N ASN A 24 4.160 -5.322 0.219 1.00 0.00 N ATOM 377 CA ASN A 24 3.367 -4.683 1.275 1.00 0.00 C ATOM 378 C ASN A 24 3.462 -3.169 1.257 1.00 0.00 C ATOM 379 O ASN A 24 3.565 -2.471 2.259 1.00 0.00 O ATOM 380 CB ASN A 24 3.595 -5.302 2.678 1.00 0.00 C ATOM 381 CG ASN A 24 3.349 -6.811 2.575 1.00 0.00 C ATOM 382 OD1 ASN A 24 2.167 -7.144 2.521 1.00 0.00 O ATOM 383 ND2 ASN A 24 4.327 -7.750 2.516 1.00 0.00 N ATOM 0 H ASN A 24 3.538 -5.769 -0.455 1.00 0.00 H new ATOM 0 HA ASN A 24 2.328 -4.909 1.035 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.610 -5.104 3.022 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.919 -4.854 3.407 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.082 -8.736 2.426 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.307 -7.470 2.561 1.00 0.00 H new ATOM 390 N LYS A 25 3.482 -2.644 0.027 1.00 0.00 N ATOM 391 CA LYS A 25 3.711 -1.259 -0.273 1.00 0.00 C ATOM 392 C LYS A 25 2.552 -0.754 -1.098 1.00 0.00 C ATOM 393 O LYS A 25 2.002 -1.499 -1.916 1.00 0.00 O ATOM 394 CB LYS A 25 5.050 -1.274 -1.060 1.00 0.00 C ATOM 395 CG LYS A 25 5.616 0.010 -1.606 1.00 0.00 C ATOM 396 CD LYS A 25 6.921 -0.197 -2.410 1.00 0.00 C ATOM 397 CE LYS A 25 6.767 -0.576 -3.901 1.00 0.00 C ATOM 398 NZ LYS A 25 6.254 -1.962 -4.093 1.00 0.00 N ATOM 0 H LYS A 25 3.331 -3.210 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 25 3.778 -0.602 0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.806 -1.709 -0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.924 -1.956 -1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.873 0.485 -2.247 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.809 0.695 -0.781 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.506 0.721 -2.351 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.503 -0.977 -1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.088 0.128 -4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.732 -0.478 -4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.925 -2.503 -4.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.147 -2.424 -3.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.331 -1.927 -4.571 1.00 0.00 H new ATOM 412 N CYS A 26 2.162 0.544 -0.936 1.00 0.00 N ATOM 413 CA CYS A 26 1.113 1.217 -1.709 1.00 0.00 C ATOM 414 C CYS A 26 1.519 1.452 -3.161 1.00 0.00 C ATOM 415 O CYS A 26 2.555 2.057 -3.438 1.00 0.00 O ATOM 416 CB CYS A 26 0.762 2.616 -1.108 1.00 0.00 C ATOM 417 SG CYS A 26 -0.014 2.515 0.524 1.00 0.00 S ATOM 0 H CYS A 26 2.590 1.155 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 26 0.254 0.547 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.672 3.212 -1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.092 3.140 -1.790 1.00 0.00 H new ATOM 422 N VAL A 27 0.707 0.956 -4.120 1.00 0.00 N ATOM 423 CA VAL A 27 0.999 1.032 -5.551 1.00 0.00 C ATOM 424 C VAL A 27 0.820 2.477 -6.097 1.00 0.00 C ATOM 425 O VAL A 27 -0.060 3.235 -5.710 1.00 0.00 O ATOM 426 CB VAL A 27 0.145 0.073 -6.376 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.579 0.045 -7.862 1.00 0.00 C ATOM 428 CG2 VAL A 27 0.326 -1.338 -5.808 1.00 0.00 C ATOM 0 H VAL A 27 -0.175 0.489 -3.911 1.00 0.00 H new ATOM 0 HA VAL A 27 2.043 0.735 -5.655 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.891 0.409 -6.324 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.055 -0.650 -8.413 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.480 1.043 -8.289 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.618 -0.278 -7.932 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.276 -2.042 -6.383 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.376 -1.623 -5.870 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.007 -1.354 -4.766 1.00 0.00 H new