USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 207 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 24 ASN : amide:sc= 0.949 K(o=0.95,f=-0.37) USER MOD Set 2.1: A 21 ASN : amide:sc= -0.121 K(o=-0.26,f=-5.6!) USER MOD Set 2.2: A 25 LYS NZ :NH3+ -174:sc= -0.143 (180deg=-0.0021) USER MOD Single : A 1 CYS N :NH3+ -102:sc= 0.0358 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 6 GLN : amide:sc= -0.121 K(o=-0.12,f=-0.83) USER MOD Single : A 10 GLN : amide:sc= -0.446 X(o=-0.45,f=-0.16) USER MOD Single : A 11 HIS : no HD1:sc= -0.548 X(o=-0.55,f=-0.057) USER MOD Single : A 17 SER OG : rot 161:sc= 1.17 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.795 7.906 4.973 1.00 0.00 N ATOM 2 CA CYS A 1 -4.151 7.712 3.632 1.00 0.00 C ATOM 3 C CYS A 1 -2.687 7.389 3.733 1.00 0.00 C ATOM 4 O CYS A 1 -2.037 7.697 4.728 1.00 0.00 O ATOM 5 CB CYS A 1 -4.350 8.959 2.682 1.00 0.00 C ATOM 6 SG CYS A 1 -5.666 8.647 1.464 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.331 7.052 5.227 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.061 8.080 5.689 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.440 8.721 4.934 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.662 6.855 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.601 9.837 3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.416 9.180 2.165 1.00 0.00 H new ATOM 13 N ARG A 2 -2.169 6.811 2.627 1.00 0.00 N ATOM 14 CA ARG A 2 -0.799 6.508 2.259 1.00 0.00 C ATOM 15 C ARG A 2 -0.737 7.011 0.813 1.00 0.00 C ATOM 16 O ARG A 2 -1.755 7.410 0.258 1.00 0.00 O ATOM 17 CB ARG A 2 -0.373 5.040 2.426 1.00 0.00 C ATOM 18 CG ARG A 2 0.545 4.854 3.646 1.00 0.00 C ATOM 19 CD ARG A 2 -0.079 4.716 5.053 1.00 0.00 C ATOM 20 NE ARG A 2 -0.148 6.086 5.690 1.00 0.00 N ATOM 21 CZ ARG A 2 0.713 6.609 6.587 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.859 6.039 6.928 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.473 7.772 7.202 1.00 0.00 N ATOM 0 H ARG A 2 -2.801 6.513 1.884 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.081 6.986 2.925 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.258 4.414 2.537 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.144 4.706 1.526 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.149 3.964 3.468 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.228 5.703 3.673 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.076 4.281 4.983 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.520 4.043 5.667 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.930 6.678 5.411 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.134 5.153 6.505 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.467 6.486 7.614 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.381 8.290 6.997 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.144 8.141 7.876 1.00 0.00 H new ATOM 37 N ILE A 3 0.453 7.030 0.190 1.00 0.00 N ATOM 38 CA ILE A 3 0.750 7.592 -1.117 1.00 0.00 C ATOM 39 C ILE A 3 1.580 6.529 -1.835 1.00 0.00 C ATOM 40 O ILE A 3 1.777 5.475 -1.227 1.00 0.00 O ATOM 41 CB ILE A 3 1.536 8.921 -0.938 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.930 8.746 -0.252 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.633 9.937 -0.194 1.00 0.00 C ATOM 44 CD1 ILE A 3 3.692 10.054 -0.008 1.00 0.00 C ATOM 0 H ILE A 3 1.282 6.623 0.624 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.144 7.833 -1.693 1.00 0.00 H new ATOM 0 HB ILE A 3 1.779 9.305 -1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.789 8.240 0.703 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.545 8.093 -0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.173 10.875 -0.062 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.270 10.117 -0.778 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.360 9.535 0.782 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.646 9.835 0.471 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.870 10.554 -0.960 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.102 10.704 0.639 1.00 0.00 H new ATOM 71 N ASN A 5 4.605 4.123 -2.829 1.00 0.00 N ATOM 72 CA ASN A 5 5.824 3.568 -2.223 1.00 0.00 C ATOM 73 C ASN A 5 5.912 3.713 -0.714 1.00 0.00 C ATOM 74 O ASN A 5 6.986 3.569 -0.136 1.00 0.00 O ATOM 75 CB ASN A 5 7.165 4.084 -2.849 1.00 0.00 C ATOM 76 CG ASN A 5 7.245 3.815 -4.343 1.00 0.00 C ATOM 77 OD1 ASN A 5 7.395 2.681 -4.775 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.237 4.872 -5.177 1.00 0.00 N ATOM 0 HA ASN A 5 5.713 2.511 -2.463 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.259 5.155 -2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.006 3.602 -2.350 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.357 4.731 -6.180 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.111 5.814 -4.806 1.00 0.00 H new ATOM 85 N GLN A 6 4.763 3.963 -0.032 1.00 0.00 N ATOM 86 CA GLN A 6 4.697 3.922 1.424 1.00 0.00 C ATOM 87 C GLN A 6 4.108 2.570 1.756 1.00 0.00 C ATOM 88 O GLN A 6 3.400 1.943 0.962 1.00 0.00 O ATOM 89 CB GLN A 6 4.031 5.139 2.120 1.00 0.00 C ATOM 90 CG GLN A 6 5.086 6.223 2.509 1.00 0.00 C ATOM 91 CD GLN A 6 5.884 5.887 3.817 1.00 0.00 C ATOM 92 OE1 GLN A 6 6.821 5.096 3.798 1.00 0.00 O ATOM 93 NE2 GLN A 6 5.582 6.447 5.013 1.00 0.00 N ATOM 0 H GLN A 6 3.878 4.194 -0.483 1.00 0.00 H new ATOM 0 HA GLN A 6 5.695 4.028 1.850 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.286 5.577 1.456 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.504 4.805 3.014 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.790 6.344 1.686 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.580 7.180 2.639 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.812 7.112 5.085 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.125 6.204 5.842 1.00 0.00 H new ATOM 102 N LYS A 7 4.541 2.050 2.915 1.00 0.00 N ATOM 103 CA LYS A 7 4.365 0.684 3.342 1.00 0.00 C ATOM 104 C LYS A 7 2.993 0.399 3.969 1.00 0.00 C ATOM 105 O LYS A 7 2.461 1.204 4.731 1.00 0.00 O ATOM 106 CB LYS A 7 5.589 0.343 4.256 1.00 0.00 C ATOM 107 CG LYS A 7 6.971 0.758 3.674 1.00 0.00 C ATOM 108 CD LYS A 7 7.288 0.372 2.201 1.00 0.00 C ATOM 109 CE LYS A 7 7.376 -1.133 1.893 1.00 0.00 C ATOM 110 NZ LYS A 7 8.653 -1.721 2.348 1.00 0.00 N ATOM 0 H LYS A 7 5.046 2.611 3.601 1.00 0.00 H new ATOM 0 HA LYS A 7 4.352 0.013 2.483 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.454 0.834 5.220 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.597 -0.731 4.444 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.059 1.841 3.762 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.744 0.323 4.307 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.521 0.808 1.561 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.235 0.834 1.923 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.547 -1.650 2.376 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.268 -1.290 0.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.669 -2.736 2.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.444 -1.246 1.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.746 -1.596 3.376 1.00 0.00 H new ATOM 124 N CYS A 8 2.385 -0.760 3.611 1.00 0.00 N ATOM 125 CA CYS A 8 1.074 -1.195 4.071 1.00 0.00 C ATOM 126 C CYS A 8 1.184 -2.579 4.713 1.00 0.00 C ATOM 127 O CYS A 8 2.140 -2.874 5.426 1.00 0.00 O ATOM 128 CB CYS A 8 -0.064 -0.938 2.981 1.00 0.00 C ATOM 129 SG CYS A 8 -0.142 -2.057 1.523 1.00 0.00 S ATOM 0 H CYS A 8 2.821 -1.427 2.974 1.00 0.00 H new ATOM 0 HA CYS A 8 0.709 -0.569 4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.027 -0.985 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.052 0.081 2.612 1.00 0.00 H new ATOM 134 N PHE A 9 0.133 -3.394 4.517 1.00 0.00 N ATOM 135 CA PHE A 9 -0.208 -4.670 5.075 1.00 0.00 C ATOM 136 C PHE A 9 -1.304 -5.079 4.107 1.00 0.00 C ATOM 137 O PHE A 9 -1.858 -4.211 3.432 1.00 0.00 O ATOM 138 CB PHE A 9 -0.797 -4.439 6.498 1.00 0.00 C ATOM 139 CG PHE A 9 0.254 -4.636 7.557 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.747 -5.921 7.846 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.759 -3.538 8.279 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.733 -6.107 8.832 1.00 0.00 C ATOM 143 CE2 PHE A 9 1.738 -3.717 9.269 1.00 0.00 C ATOM 144 CZ PHE A 9 2.224 -5.003 9.543 1.00 0.00 C ATOM 0 H PHE A 9 -0.592 -3.106 3.860 1.00 0.00 H new ATOM 0 HA PHE A 9 0.602 -5.392 5.181 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.203 -3.430 6.568 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.624 -5.128 6.669 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.365 -6.774 7.305 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.389 -2.546 8.069 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.111 -7.097 9.041 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.115 -2.867 9.818 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.978 -5.144 10.303 1.00 0.00 H new ATOM 154 N GLN A 10 -1.698 -6.372 4.006 1.00 0.00 N ATOM 155 CA GLN A 10 -2.737 -6.819 3.072 1.00 0.00 C ATOM 156 C GLN A 10 -4.180 -6.667 3.553 1.00 0.00 C ATOM 157 O GLN A 10 -5.127 -6.940 2.820 1.00 0.00 O ATOM 158 CB GLN A 10 -2.393 -8.216 2.500 1.00 0.00 C ATOM 159 CG GLN A 10 -1.291 -8.132 1.422 1.00 0.00 C ATOM 160 CD GLN A 10 -1.856 -7.471 0.163 1.00 0.00 C ATOM 161 OE1 GLN A 10 -2.643 -8.073 -0.553 1.00 0.00 O ATOM 162 NE2 GLN A 10 -1.476 -6.227 -0.167 1.00 0.00 N ATOM 0 H GLN A 10 -1.301 -7.123 4.570 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.718 -6.110 2.244 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.064 -8.870 3.308 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.289 -8.665 2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.444 -7.558 1.797 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.921 -9.130 1.187 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.820 -5.720 0.427 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.844 -5.789 -1.011 1.00 0.00 H new ATOM 171 N HIS A 11 -4.366 -6.136 4.791 1.00 0.00 N ATOM 172 CA HIS A 11 -5.650 -5.739 5.354 1.00 0.00 C ATOM 173 C HIS A 11 -5.869 -4.213 5.338 1.00 0.00 C ATOM 174 O HIS A 11 -6.818 -3.723 5.947 1.00 0.00 O ATOM 175 CB HIS A 11 -5.797 -6.277 6.808 1.00 0.00 C ATOM 176 CG HIS A 11 -4.757 -5.724 7.774 1.00 0.00 C ATOM 177 ND1 HIS A 11 -3.642 -6.433 8.164 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.629 -4.495 8.361 1.00 0.00 C ATOM 179 CE1 HIS A 11 -2.908 -5.619 8.963 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.462 -4.431 9.097 1.00 0.00 N ATOM 0 H HIS A 11 -3.589 -5.974 5.432 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.416 -6.181 4.716 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -6.792 -6.030 7.179 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -5.724 -7.364 6.793 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.340 -3.688 8.263 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.980 -5.910 9.433 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.106 -3.637 9.629 1.00 0.00 H new ATOM 188 N LEU A 12 -5.008 -3.393 4.659 1.00 0.00 N ATOM 189 CA LEU A 12 -5.159 -1.937 4.594 1.00 0.00 C ATOM 190 C LEU A 12 -5.560 -1.546 3.192 1.00 0.00 C ATOM 191 O LEU A 12 -4.792 -1.705 2.248 1.00 0.00 O ATOM 192 CB LEU A 12 -3.848 -1.138 4.937 1.00 0.00 C ATOM 193 CG LEU A 12 -3.404 -1.184 6.407 1.00 0.00 C ATOM 194 CD1 LEU A 12 -2.007 -0.571 6.548 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.363 -0.400 7.320 1.00 0.00 C ATOM 0 H LEU A 12 -4.197 -3.741 4.148 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.911 -1.683 5.341 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.037 -1.525 4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.995 -0.096 4.654 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.404 -2.231 6.710 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.698 -0.607 7.593 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.299 -1.135 5.941 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.029 0.465 6.211 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.013 -0.458 8.351 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.394 0.643 7.005 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.363 -0.829 7.252 1.00 0.00 H new ATOM 207 N ASP A 13 -6.773 -0.959 3.028 1.00 0.00 N ATOM 208 CA ASP A 13 -7.274 -0.428 1.759 1.00 0.00 C ATOM 209 C ASP A 13 -6.898 1.048 1.540 1.00 0.00 C ATOM 210 O ASP A 13 -6.942 1.578 0.432 1.00 0.00 O ATOM 211 CB ASP A 13 -8.833 -0.626 1.613 1.00 0.00 C ATOM 212 CG ASP A 13 -9.674 0.120 2.677 1.00 0.00 C ATOM 213 OD1 ASP A 13 -9.556 -0.256 3.877 1.00 0.00 O ATOM 214 OD2 ASP A 13 -10.447 1.042 2.298 1.00 0.00 O ATOM 0 H ASP A 13 -7.434 -0.845 3.796 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.780 -1.009 0.980 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.139 -0.288 0.623 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.059 -1.691 1.670 1.00 0.00 H new ATOM 219 N ASP A 14 -6.553 1.768 2.634 1.00 0.00 N ATOM 220 CA ASP A 14 -6.342 3.206 2.716 1.00 0.00 C ATOM 221 C ASP A 14 -5.015 3.795 2.228 1.00 0.00 C ATOM 222 O ASP A 14 -4.359 4.570 2.917 1.00 0.00 O ATOM 223 CB ASP A 14 -6.749 3.739 4.129 1.00 0.00 C ATOM 224 CG ASP A 14 -5.927 3.127 5.272 1.00 0.00 C ATOM 225 OD1 ASP A 14 -6.008 1.884 5.464 1.00 0.00 O ATOM 226 OD2 ASP A 14 -5.228 3.906 5.976 1.00 0.00 O ATOM 0 H ASP A 14 -6.409 1.315 3.536 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.013 3.588 1.947 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.633 4.823 4.148 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.805 3.529 4.298 1.00 0.00 H new ATOM 231 N CYS A 15 -4.677 3.524 0.945 1.00 0.00 N ATOM 232 CA CYS A 15 -3.613 4.177 0.171 1.00 0.00 C ATOM 233 C CYS A 15 -4.371 5.213 -0.653 1.00 0.00 C ATOM 234 O CYS A 15 -5.455 4.909 -1.132 1.00 0.00 O ATOM 235 CB CYS A 15 -2.858 3.238 -0.827 1.00 0.00 C ATOM 236 SG CYS A 15 -2.203 1.702 -0.121 1.00 0.00 S ATOM 0 H CYS A 15 -5.165 2.811 0.404 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.846 4.556 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.537 2.982 -1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.031 3.796 -1.266 1.00 0.00 H new ATOM 241 N CYS A 16 -3.916 6.466 -0.872 1.00 0.00 N ATOM 242 CA CYS A 16 -4.663 7.486 -1.643 1.00 0.00 C ATOM 243 C CYS A 16 -4.812 7.228 -3.166 1.00 0.00 C ATOM 244 O CYS A 16 -5.657 7.838 -3.812 1.00 0.00 O ATOM 245 CB CYS A 16 -4.198 8.947 -1.304 1.00 0.00 C ATOM 246 SG CYS A 16 -5.274 9.861 -0.127 1.00 0.00 S ATOM 0 H CYS A 16 -3.019 6.800 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.687 7.376 -1.287 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.190 8.903 -0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.137 9.516 -2.232 1.00 0.00 H new ATOM 251 N SER A 17 -4.040 6.256 -3.725 1.00 0.00 N ATOM 252 CA SER A 17 -4.103 5.685 -5.067 1.00 0.00 C ATOM 253 C SER A 17 -5.008 4.443 -5.111 1.00 0.00 C ATOM 254 O SER A 17 -5.358 3.950 -6.184 1.00 0.00 O ATOM 255 CB SER A 17 -2.669 5.246 -5.482 1.00 0.00 C ATOM 256 OG SER A 17 -2.029 4.530 -4.414 1.00 0.00 O ATOM 0 H SER A 17 -3.293 5.823 -3.182 1.00 0.00 H new ATOM 0 HA SER A 17 -4.509 6.440 -5.741 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.719 4.616 -6.370 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.077 6.122 -5.745 1.00 0.00 H new ATOM 0 HG SER A 17 -1.279 4.010 -4.772 1.00 0.00 H new ATOM 262 N ARG A 18 -5.357 3.941 -3.884 1.00 0.00 N ATOM 263 CA ARG A 18 -6.189 2.810 -3.437 1.00 0.00 C ATOM 264 C ARG A 18 -5.776 1.430 -4.003 1.00 0.00 C ATOM 265 O ARG A 18 -6.608 0.625 -4.420 1.00 0.00 O ATOM 266 CB ARG A 18 -7.743 3.107 -3.503 1.00 0.00 C ATOM 267 CG ARG A 18 -8.339 4.260 -2.606 1.00 0.00 C ATOM 268 CD ARG A 18 -8.493 3.973 -1.087 1.00 0.00 C ATOM 269 NE ARG A 18 -9.175 5.149 -0.368 1.00 0.00 N ATOM 270 CZ ARG A 18 -8.586 5.978 0.495 1.00 0.00 C ATOM 271 NH1 ARG A 18 -7.283 5.995 0.650 1.00 0.00 N ATOM 272 NH2 ARG A 18 -9.270 6.876 1.193 1.00 0.00 N ATOM 0 H ARG A 18 -4.988 4.415 -3.060 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.965 2.715 -2.375 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.991 3.335 -4.540 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.266 2.186 -3.245 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.705 5.139 -2.721 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.321 4.522 -3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.079 3.065 -0.943 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.512 3.793 -0.647 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.162 5.309 -0.568 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.696 5.364 0.104 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.857 6.639 1.317 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.281 6.949 1.078 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.785 7.493 1.844 1.00 0.00 H new ATOM 286 N LYS A 19 -4.440 1.150 -4.038 1.00 0.00 N ATOM 287 CA LYS A 19 -3.856 -0.062 -4.612 1.00 0.00 C ATOM 288 C LYS A 19 -2.639 -0.580 -3.843 1.00 0.00 C ATOM 289 O LYS A 19 -1.503 -0.205 -4.129 1.00 0.00 O ATOM 290 CB LYS A 19 -3.372 0.166 -6.089 1.00 0.00 C ATOM 291 CG LYS A 19 -4.467 0.452 -7.126 1.00 0.00 C ATOM 292 CD LYS A 19 -3.905 0.646 -8.544 1.00 0.00 C ATOM 293 CE LYS A 19 -3.091 1.936 -8.731 1.00 0.00 C ATOM 294 NZ LYS A 19 -2.560 2.005 -10.112 1.00 0.00 N ATOM 0 H LYS A 19 -3.740 1.785 -3.655 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.665 -0.791 -4.560 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.670 0.999 -6.094 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.820 -0.718 -6.409 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.180 -0.372 -7.132 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.016 1.347 -6.832 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.274 -0.207 -8.792 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.733 0.647 -9.253 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.719 2.804 -8.530 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.270 1.964 -8.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.011 2.880 -10.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.946 1.185 -10.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.350 1.998 -10.788 1.00 0.00 H new ATOM 308 N CYS A 20 -2.817 -1.532 -2.888 1.00 0.00 N ATOM 309 CA CYS A 20 -1.710 -2.248 -2.210 1.00 0.00 C ATOM 310 C CYS A 20 -1.227 -3.465 -3.036 1.00 0.00 C ATOM 311 O CYS A 20 -1.920 -3.937 -3.938 1.00 0.00 O ATOM 312 CB CYS A 20 -2.107 -2.751 -0.770 1.00 0.00 C ATOM 313 SG CYS A 20 -1.860 -1.521 0.555 1.00 0.00 S ATOM 0 H CYS A 20 -3.740 -1.824 -2.567 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.905 -1.519 -2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.155 -3.051 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.523 -3.641 -0.536 1.00 0.00 H new ATOM 318 N ASN A 21 -0.016 -4.000 -2.702 1.00 0.00 N ATOM 319 CA ASN A 21 0.601 -5.168 -3.329 1.00 0.00 C ATOM 320 C ASN A 21 1.126 -6.098 -2.229 1.00 0.00 C ATOM 321 O ASN A 21 1.151 -5.719 -1.057 1.00 0.00 O ATOM 322 CB ASN A 21 1.652 -4.766 -4.428 1.00 0.00 C ATOM 323 CG ASN A 21 2.940 -4.072 -3.928 1.00 0.00 C ATOM 324 OD1 ASN A 21 3.565 -4.432 -2.929 1.00 0.00 O ATOM 325 ND2 ASN A 21 3.382 -3.033 -4.667 1.00 0.00 N ATOM 0 H ASN A 21 0.563 -3.603 -1.962 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.141 -5.733 -3.893 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.938 -5.666 -4.972 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.163 -4.104 -5.142 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.236 -2.543 -4.399 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.862 -2.737 -5.493 1.00 0.00 H new ATOM 332 N ARG A 22 1.582 -7.341 -2.555 1.00 0.00 N ATOM 333 CA ARG A 22 2.058 -8.352 -1.599 1.00 0.00 C ATOM 334 C ARG A 22 3.533 -8.243 -1.190 1.00 0.00 C ATOM 335 O ARG A 22 4.084 -9.118 -0.527 1.00 0.00 O ATOM 336 CB ARG A 22 1.688 -9.802 -2.050 1.00 0.00 C ATOM 337 CG ARG A 22 1.784 -10.140 -3.550 1.00 0.00 C ATOM 338 CD ARG A 22 3.150 -10.055 -4.212 1.00 0.00 C ATOM 339 NE ARG A 22 3.482 -8.613 -4.564 1.00 0.00 N ATOM 340 CZ ARG A 22 3.124 -8.019 -5.697 1.00 0.00 C ATOM 341 NH1 ARG A 22 2.049 -8.363 -6.379 1.00 0.00 N ATOM 342 NH2 ARG A 22 3.888 -7.034 -6.138 1.00 0.00 N ATOM 0 H ARG A 22 1.625 -7.665 -3.521 1.00 0.00 H new ATOM 0 HA ARG A 22 1.512 -8.122 -0.684 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.333 -10.495 -1.510 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.666 -10.001 -1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.407 -11.153 -3.689 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.110 -9.473 -4.087 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.911 -10.457 -3.543 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.163 -10.668 -5.113 1.00 0.00 H new ATOM 0 HE ARG A 22 4.014 -8.067 -3.886 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.450 -9.116 -6.041 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.817 -7.876 -7.244 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.717 -6.757 -5.612 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.649 -6.551 -7.004 1.00 0.00 H new ATOM 356 N PHE A 23 4.209 -7.111 -1.545 1.00 0.00 N ATOM 357 CA PHE A 23 5.560 -6.773 -1.112 1.00 0.00 C ATOM 358 C PHE A 23 5.506 -5.922 0.161 1.00 0.00 C ATOM 359 O PHE A 23 6.557 -5.664 0.735 1.00 0.00 O ATOM 360 CB PHE A 23 6.394 -5.980 -2.183 1.00 0.00 C ATOM 361 CG PHE A 23 6.661 -6.687 -3.490 1.00 0.00 C ATOM 362 CD1 PHE A 23 6.371 -8.043 -3.743 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.279 -5.939 -4.514 1.00 0.00 C ATOM 364 CE1 PHE A 23 6.681 -8.621 -4.985 1.00 0.00 C ATOM 365 CE2 PHE A 23 7.593 -6.511 -5.755 1.00 0.00 C ATOM 366 CZ PHE A 23 7.290 -7.856 -5.989 1.00 0.00 C ATOM 0 H PHE A 23 3.801 -6.404 -2.156 1.00 0.00 H new ATOM 0 HA PHE A 23 6.057 -7.728 -0.942 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.872 -5.048 -2.400 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.352 -5.712 -1.738 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.906 -8.643 -2.975 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.516 -4.900 -4.338 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.449 -9.660 -5.167 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.065 -5.918 -6.524 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.525 -8.305 -6.943 1.00 0.00 H new ATOM 376 N ASN A 24 4.282 -5.478 0.584 1.00 0.00 N ATOM 377 CA ASN A 24 3.935 -4.639 1.736 1.00 0.00 C ATOM 378 C ASN A 24 3.987 -3.154 1.416 1.00 0.00 C ATOM 379 O ASN A 24 4.167 -2.309 2.281 1.00 0.00 O ATOM 380 CB ASN A 24 4.507 -5.032 3.160 1.00 0.00 C ATOM 381 CG ASN A 24 5.827 -4.396 3.634 1.00 0.00 C ATOM 382 OD1 ASN A 24 5.761 -3.544 4.510 1.00 0.00 O ATOM 383 ND2 ASN A 24 7.033 -4.767 3.157 1.00 0.00 N ATOM 0 H ASN A 24 3.443 -5.734 0.063 1.00 0.00 H new ATOM 0 HA ASN A 24 2.889 -4.899 1.897 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.742 -4.794 3.899 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.639 -6.114 3.175 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.882 -4.338 3.526 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.096 -5.476 2.427 1.00 0.00 H new ATOM 390 N LYS A 25 3.819 -2.788 0.131 1.00 0.00 N ATOM 391 CA LYS A 25 3.904 -1.429 -0.336 1.00 0.00 C ATOM 392 C LYS A 25 2.633 -1.058 -1.063 1.00 0.00 C ATOM 393 O LYS A 25 2.072 -1.864 -1.810 1.00 0.00 O ATOM 394 CB LYS A 25 5.119 -1.379 -1.304 1.00 0.00 C ATOM 395 CG LYS A 25 5.623 -0.043 -1.800 1.00 0.00 C ATOM 396 CD LYS A 25 6.949 -0.177 -2.586 1.00 0.00 C ATOM 397 CE LYS A 25 6.937 -1.138 -3.793 1.00 0.00 C ATOM 398 NZ LYS A 25 5.870 -0.763 -4.753 1.00 0.00 N ATOM 0 H LYS A 25 3.617 -3.458 -0.611 1.00 0.00 H new ATOM 0 HA LYS A 25 4.029 -0.726 0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.952 -1.878 -0.809 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.864 -1.977 -2.179 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.868 0.414 -2.439 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.771 0.626 -0.952 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.238 0.813 -2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.724 -0.507 -1.894 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.906 -1.115 -4.292 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.780 -2.160 -3.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.812 -1.479 -5.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.958 -0.709 -4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.090 0.163 -5.173 1.00 0.00 H new ATOM 412 N CYS A 26 2.207 0.222 -0.893 1.00 0.00 N ATOM 413 CA CYS A 26 1.150 0.927 -1.631 1.00 0.00 C ATOM 414 C CYS A 26 1.676 1.374 -3.007 1.00 0.00 C ATOM 415 O CYS A 26 2.664 2.110 -3.089 1.00 0.00 O ATOM 416 CB CYS A 26 0.699 2.260 -0.923 1.00 0.00 C ATOM 417 SG CYS A 26 -0.330 2.086 0.567 1.00 0.00 S ATOM 0 H CYS A 26 2.630 0.822 -0.184 1.00 0.00 H new ATOM 0 HA CYS A 26 0.320 0.223 -1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.593 2.822 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.150 2.861 -1.648 1.00 0.00 H new ATOM 422 N VAL A 27 0.993 0.978 -4.111 1.00 0.00 N ATOM 423 CA VAL A 27 1.356 1.351 -5.482 1.00 0.00 C ATOM 424 C VAL A 27 1.067 2.869 -5.721 1.00 0.00 C ATOM 425 O VAL A 27 -0.012 3.362 -5.411 1.00 0.00 O ATOM 426 CB VAL A 27 0.581 0.539 -6.520 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.926 0.947 -7.977 1.00 0.00 C ATOM 428 CG2 VAL A 27 0.875 -0.962 -6.324 1.00 0.00 C ATOM 0 H VAL A 27 0.166 0.383 -4.062 1.00 0.00 H new ATOM 0 HA VAL A 27 2.419 1.141 -5.599 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.478 0.746 -6.367 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.347 0.339 -8.672 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.684 1.999 -8.127 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.990 0.790 -8.157 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.322 -1.541 -7.064 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.943 -1.143 -6.446 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.568 -1.265 -5.323 1.00 0.00 H new