USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 hydrogens (9 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 NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 ILE C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -111:sc= 0.0949 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 11:sc= 1.14 USER MOD Single : A 5 ASN : amide:sc= 0.0893 X(o=0.089,f=0) USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -141:sc= -0.301 (180deg=-0.908) USER MOD Single : A 10 GLN : amide:sc= -0.384 K(o=-0.38,f=-1.9!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 17 SER OG : rot -170:sc= 1.17 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.0545 X(o=-0.054,f=-0.34) USER MOD Single : A 24 ASN : amide:sc= 0.0071 X(o=0.0071,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= -0.0276 (180deg=-0.0276) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.216 8.877 4.517 1.00 0.00 N ATOM 2 CA CYS A 1 -3.883 7.863 3.475 1.00 0.00 C ATOM 3 C CYS A 1 -2.389 7.799 3.265 1.00 0.00 C ATOM 4 O CYS A 1 -1.663 8.706 3.662 1.00 0.00 O ATOM 5 CB CYS A 1 -4.626 8.146 2.114 1.00 0.00 C ATOM 6 SG CYS A 1 -4.126 9.656 1.193 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.572 8.396 5.368 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.363 9.421 4.758 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.946 9.522 4.153 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.232 6.895 3.835 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.478 7.286 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.695 8.211 2.318 1.00 0.00 H new ATOM 13 N ARG A 2 -1.922 6.734 2.581 1.00 0.00 N ATOM 14 CA ARG A 2 -0.539 6.520 2.195 1.00 0.00 C ATOM 15 C ARG A 2 -0.358 6.659 0.690 1.00 0.00 C ATOM 16 O ARG A 2 -1.198 6.236 -0.108 1.00 0.00 O ATOM 17 CB ARG A 2 -0.108 5.146 2.710 1.00 0.00 C ATOM 18 CG ARG A 2 0.215 5.236 4.197 1.00 0.00 C ATOM 19 CD ARG A 2 0.184 3.912 4.927 1.00 0.00 C ATOM 20 NE ARG A 2 -1.264 3.484 4.871 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.649 2.268 5.290 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.778 1.445 5.848 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.870 1.774 5.127 1.00 0.00 N ATOM 0 H ARG A 2 -2.535 5.977 2.277 1.00 0.00 H new ATOM 0 HA ARG A 2 0.099 7.283 2.641 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.902 4.418 2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.765 4.797 2.158 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.204 5.678 4.315 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.496 5.914 4.670 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.833 3.179 4.448 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.527 4.018 5.956 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.963 4.132 4.508 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.194 1.732 5.963 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.078 0.523 6.164 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.586 2.328 4.657 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.093 0.840 5.472 1.00 0.00 H new ATOM 37 N ILE A 3 0.758 7.319 0.295 1.00 0.00 N ATOM 38 CA ILE A 3 1.148 7.649 -1.075 1.00 0.00 C ATOM 39 C ILE A 3 1.918 6.504 -1.766 1.00 0.00 C ATOM 40 O ILE A 3 2.168 5.486 -1.117 1.00 0.00 O ATOM 41 CB ILE A 3 1.966 8.949 -1.043 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.276 8.844 -0.209 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.021 10.077 -0.562 1.00 0.00 C ATOM 44 CD1 ILE A 3 4.164 10.087 -0.335 1.00 0.00 C ATOM 0 H ILE A 3 1.443 7.650 0.974 1.00 0.00 H new ATOM 0 HA ILE A 3 0.249 7.792 -1.675 1.00 0.00 H new ATOM 0 HB ILE A 3 2.332 9.174 -2.045 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.022 8.690 0.840 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.838 7.968 -0.533 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.568 11.019 -0.526 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.183 10.170 -1.253 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.645 9.837 0.433 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.062 9.955 0.268 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.445 10.229 -1.378 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.617 10.962 0.015 1.00 0.00 H new HETATM 56 N HYP A 4 2.322 6.531 -3.061 1.00 0.00 N HETATM 57 CA HYP A 4 3.088 5.456 -3.722 1.00 0.00 C HETATM 58 C HYP A 4 4.543 5.322 -3.207 1.00 0.00 C HETATM 59 O HYP A 4 5.289 6.297 -3.264 1.00 0.00 O HETATM 60 CB HYP A 4 3.009 5.843 -5.234 1.00 0.00 C HETATM 61 CG HYP A 4 1.854 6.861 -5.371 1.00 0.00 C HETATM 62 CD HYP A 4 1.914 7.565 -4.020 1.00 0.00 C HETATM 63 OD1 HYP A 4 0.577 6.248 -5.534 1.00 0.00 O HETATM 0 HD23 HYP A 4 0.945 7.988 -3.754 1.00 0.00 H new HETATM 0 HD22 HYP A 4 2.628 8.389 -4.037 1.00 0.00 H new HETATM 0 HG HYP A 4 1.965 7.499 -6.247 1.00 0.00 H new HETATM 0 HD1 HYP A 4 0.649 5.288 -5.349 1.00 0.00 H new HETATM 0 HB3 HYP A 4 3.950 6.277 -5.572 1.00 0.00 H new HETATM 0 HB2 HYP A 4 2.824 4.963 -5.850 1.00 0.00 H new HETATM 0 HA HYP A 4 2.677 4.468 -3.514 1.00 0.00 H new ATOM 71 N ASN A 5 4.902 4.106 -2.687 1.00 0.00 N ATOM 72 CA ASN A 5 6.152 3.656 -2.042 1.00 0.00 C ATOM 73 C ASN A 5 5.992 3.640 -0.537 1.00 0.00 C ATOM 74 O ASN A 5 6.934 3.354 0.197 1.00 0.00 O ATOM 75 CB ASN A 5 7.492 4.395 -2.403 1.00 0.00 C ATOM 76 CG ASN A 5 7.908 4.135 -3.841 1.00 0.00 C ATOM 77 OD1 ASN A 5 8.461 3.096 -4.177 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.629 5.099 -4.737 1.00 0.00 N ATOM 0 H ASN A 5 4.233 3.337 -2.721 1.00 0.00 H new ATOM 0 HA ASN A 5 6.282 2.662 -2.469 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.369 5.467 -2.248 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.283 4.064 -1.730 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.879 4.972 -5.718 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.168 5.957 -4.436 1.00 0.00 H new ATOM 85 N GLN A 6 4.772 3.937 -0.024 1.00 0.00 N ATOM 86 CA GLN A 6 4.459 3.970 1.391 1.00 0.00 C ATOM 87 C GLN A 6 3.889 2.612 1.802 1.00 0.00 C ATOM 88 O GLN A 6 3.226 1.930 1.021 1.00 0.00 O ATOM 89 CB GLN A 6 3.561 5.197 1.678 1.00 0.00 C ATOM 90 CG GLN A 6 3.622 5.816 3.102 1.00 0.00 C ATOM 91 CD GLN A 6 4.757 6.808 3.307 1.00 0.00 C ATOM 92 OE1 GLN A 6 6.017 6.364 3.160 1.00 0.00 O flip ATOM 93 NE2 GLN A 6 4.563 7.977 3.621 1.00 0.00 N flip ATOM 0 H GLN A 6 3.971 4.163 -0.614 1.00 0.00 H new ATOM 0 HA GLN A 6 5.341 4.111 2.015 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.819 5.977 0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.528 4.911 1.480 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.676 6.317 3.308 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.722 5.012 3.831 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.610 8.323 3.735 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.354 8.604 3.768 1.00 0.00 H new ATOM 102 N LYS A 7 4.260 2.145 3.013 1.00 0.00 N ATOM 103 CA LYS A 7 4.091 0.787 3.525 1.00 0.00 C ATOM 104 C LYS A 7 2.743 0.371 4.154 1.00 0.00 C ATOM 105 O LYS A 7 2.140 1.100 4.939 1.00 0.00 O ATOM 106 CB LYS A 7 5.277 0.569 4.510 1.00 0.00 C ATOM 107 CG LYS A 7 6.659 0.961 3.943 1.00 0.00 C ATOM 108 CD LYS A 7 6.996 0.424 2.534 1.00 0.00 C ATOM 109 CE LYS A 7 8.498 0.460 2.241 1.00 0.00 C ATOM 110 NZ LYS A 7 8.791 -0.294 1.007 1.00 0.00 N ATOM 0 H LYS A 7 4.714 2.753 3.695 1.00 0.00 H new ATOM 0 HA LYS A 7 4.085 0.131 2.655 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.092 1.147 5.415 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.302 -0.481 4.802 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.724 2.049 3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.425 0.611 4.635 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.635 -0.600 2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.468 1.016 1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.831 1.492 2.134 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.050 0.032 3.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.678 -0.824 1.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.014 -0.958 0.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.888 0.368 0.211 1.00 0.00 H new ATOM 124 N CYS A 8 2.241 -0.844 3.798 1.00 0.00 N ATOM 125 CA CYS A 8 0.944 -1.405 4.211 1.00 0.00 C ATOM 126 C CYS A 8 0.886 -2.934 4.148 1.00 0.00 C ATOM 127 O CYS A 8 1.720 -3.592 3.532 1.00 0.00 O ATOM 128 CB CYS A 8 -0.193 -0.872 3.239 1.00 0.00 C ATOM 129 SG CYS A 8 0.352 -0.801 1.516 1.00 0.00 S ATOM 0 H CYS A 8 2.759 -1.478 3.190 1.00 0.00 H new ATOM 0 HA CYS A 8 0.803 -1.093 5.246 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.066 -1.521 3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.505 0.122 3.560 1.00 0.00 H new ATOM 134 N PHE A 9 -0.221 -3.484 4.715 1.00 0.00 N ATOM 135 CA PHE A 9 -0.753 -4.833 4.598 1.00 0.00 C ATOM 136 C PHE A 9 -2.024 -4.730 3.713 1.00 0.00 C ATOM 137 O PHE A 9 -2.641 -3.667 3.623 1.00 0.00 O ATOM 138 CB PHE A 9 -1.163 -5.344 6.016 1.00 0.00 C ATOM 139 CG PHE A 9 0.062 -5.539 6.867 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.796 -6.736 6.784 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.500 -4.535 7.756 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.946 -6.930 7.563 1.00 0.00 C ATOM 143 CE2 PHE A 9 1.653 -4.723 8.538 1.00 0.00 C ATOM 144 CZ PHE A 9 2.374 -5.922 8.439 1.00 0.00 C ATOM 0 H PHE A 9 -0.811 -2.919 5.325 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.020 -5.516 4.170 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.834 -4.628 6.490 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.709 -6.283 5.929 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.470 -7.516 6.112 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.056 -3.613 7.837 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.501 -7.854 7.488 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.983 -3.947 9.213 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.260 -6.069 9.038 1.00 0.00 H new ATOM 154 N GLN A 10 -2.504 -5.832 3.054 1.00 0.00 N ATOM 155 CA GLN A 10 -3.704 -5.873 2.174 1.00 0.00 C ATOM 156 C GLN A 10 -5.055 -5.711 2.856 1.00 0.00 C ATOM 157 O GLN A 10 -6.037 -5.344 2.212 1.00 0.00 O ATOM 158 CB GLN A 10 -3.772 -7.088 1.172 1.00 0.00 C ATOM 159 CG GLN A 10 -2.671 -7.155 0.092 1.00 0.00 C ATOM 160 CD GLN A 10 -1.271 -7.147 0.679 1.00 0.00 C ATOM 161 OE1 GLN A 10 -0.941 -7.815 1.651 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.382 -6.317 0.126 1.00 0.00 N ATOM 0 H GLN A 10 -2.047 -6.741 3.128 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.526 -4.965 1.598 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.737 -8.010 1.752 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.740 -7.063 0.671 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.806 -8.059 -0.502 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.781 -6.308 -0.586 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.644 -5.755 -0.684 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.559 -6.245 0.514 1.00 0.00 H new ATOM 171 N HIS A 11 -5.105 -5.914 4.201 1.00 0.00 N ATOM 172 CA HIS A 11 -6.289 -5.723 5.049 1.00 0.00 C ATOM 173 C HIS A 11 -6.496 -4.268 5.496 1.00 0.00 C ATOM 174 O HIS A 11 -7.352 -3.992 6.332 1.00 0.00 O ATOM 175 CB HIS A 11 -6.310 -6.679 6.296 1.00 0.00 C ATOM 176 CG HIS A 11 -5.224 -6.459 7.333 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.322 -5.536 8.351 1.00 0.00 N ATOM 178 CD2 HIS A 11 -3.997 -7.030 7.477 1.00 0.00 C ATOM 179 CE1 HIS A 11 -4.159 -5.584 9.049 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.321 -6.467 8.547 1.00 0.00 N ATOM 0 H HIS A 11 -4.290 -6.225 4.730 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.126 -5.989 4.404 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.278 -6.578 6.788 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.239 -7.707 5.940 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.605 -7.813 6.845 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.946 -4.971 9.913 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.381 -6.688 8.874 1.00 0.00 H new ATOM 188 N LEU A 12 -5.709 -3.306 4.944 1.00 0.00 N ATOM 189 CA LEU A 12 -5.784 -1.886 5.225 1.00 0.00 C ATOM 190 C LEU A 12 -5.983 -1.227 3.873 1.00 0.00 C ATOM 191 O LEU A 12 -5.143 -1.314 2.983 1.00 0.00 O ATOM 192 CB LEU A 12 -4.466 -1.406 5.942 1.00 0.00 C ATOM 193 CG LEU A 12 -4.590 -0.849 7.387 1.00 0.00 C ATOM 194 CD1 LEU A 12 -5.290 -1.877 8.284 1.00 0.00 C ATOM 195 CD2 LEU A 12 -3.217 -0.531 7.996 1.00 0.00 C ATOM 0 H LEU A 12 -4.981 -3.531 4.265 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.598 -1.627 5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.772 -2.246 5.965 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.010 -0.633 5.323 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.170 0.072 7.329 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.374 -1.480 9.296 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.286 -2.084 7.892 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.709 -2.799 8.303 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.348 -0.144 9.007 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.615 -1.439 8.030 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.712 0.216 7.384 1.00 0.00 H new ATOM 207 N ASP A 13 -7.142 -0.556 3.685 1.00 0.00 N ATOM 208 CA ASP A 13 -7.553 0.049 2.438 1.00 0.00 C ATOM 209 C ASP A 13 -7.120 1.510 2.304 1.00 0.00 C ATOM 210 O ASP A 13 -7.485 2.178 1.338 1.00 0.00 O ATOM 211 CB ASP A 13 -9.105 -0.100 2.332 1.00 0.00 C ATOM 212 CG ASP A 13 -9.485 -1.579 2.446 1.00 0.00 C ATOM 213 OD1 ASP A 13 -9.412 -2.270 1.393 1.00 0.00 O ATOM 214 OD2 ASP A 13 -9.841 -2.030 3.568 1.00 0.00 O ATOM 0 H ASP A 13 -7.825 -0.428 4.432 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.057 -0.465 1.614 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.591 0.473 3.122 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.456 0.304 1.383 1.00 0.00 H new ATOM 219 N ASP A 14 -6.318 2.063 3.259 1.00 0.00 N ATOM 220 CA ASP A 14 -5.906 3.462 3.340 1.00 0.00 C ATOM 221 C ASP A 14 -4.673 3.854 2.507 1.00 0.00 C ATOM 222 O ASP A 14 -3.852 4.679 2.906 1.00 0.00 O ATOM 223 CB ASP A 14 -5.790 3.909 4.831 1.00 0.00 C ATOM 224 CG ASP A 14 -7.086 3.546 5.569 1.00 0.00 C ATOM 225 OD1 ASP A 14 -7.151 2.406 6.099 1.00 0.00 O ATOM 226 OD2 ASP A 14 -8.004 4.409 5.614 1.00 0.00 O ATOM 0 H ASP A 14 -5.933 1.504 4.020 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.706 4.023 2.857 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.939 3.420 5.305 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.613 4.983 4.888 1.00 0.00 H new ATOM 231 N CYS A 15 -4.608 3.302 1.269 1.00 0.00 N ATOM 232 CA CYS A 15 -3.696 3.622 0.175 1.00 0.00 C ATOM 233 C CYS A 15 -4.419 4.601 -0.731 1.00 0.00 C ATOM 234 O CYS A 15 -5.546 4.389 -1.176 1.00 0.00 O ATOM 235 CB CYS A 15 -3.280 2.415 -0.716 1.00 0.00 C ATOM 236 SG CYS A 15 -2.234 1.223 0.165 1.00 0.00 S ATOM 0 H CYS A 15 -5.254 2.559 1.002 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.784 4.004 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.176 1.909 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.746 2.782 -1.593 1.00 0.00 H new ATOM 241 N CYS A 16 -3.758 5.740 -1.059 1.00 0.00 N ATOM 242 CA CYS A 16 -4.315 6.843 -1.855 1.00 0.00 C ATOM 243 C CYS A 16 -4.315 6.600 -3.365 1.00 0.00 C ATOM 244 O CYS A 16 -4.770 7.412 -4.166 1.00 0.00 O ATOM 245 CB CYS A 16 -3.625 8.181 -1.439 1.00 0.00 C ATOM 246 SG CYS A 16 -4.813 9.355 -0.698 1.00 0.00 S ATOM 0 H CYS A 16 -2.797 5.913 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.378 6.911 -1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.827 7.972 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.160 8.637 -2.313 1.00 0.00 H new ATOM 251 N SER A 17 -3.820 5.403 -3.728 1.00 0.00 N ATOM 252 CA SER A 17 -3.712 4.777 -5.013 1.00 0.00 C ATOM 253 C SER A 17 -4.600 3.550 -5.098 1.00 0.00 C ATOM 254 O SER A 17 -4.473 2.783 -6.053 1.00 0.00 O ATOM 255 CB SER A 17 -2.253 4.338 -5.212 1.00 0.00 C ATOM 256 OG SER A 17 -1.725 3.640 -4.066 1.00 0.00 O ATOM 0 H SER A 17 -3.440 4.786 -3.010 1.00 0.00 H new ATOM 0 HA SER A 17 -4.023 5.486 -5.780 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.187 3.693 -6.088 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.638 5.215 -5.415 1.00 0.00 H new ATOM 0 HG SER A 17 -0.758 3.519 -4.173 1.00 0.00 H new ATOM 262 N ARG A 18 -5.495 3.337 -4.084 1.00 0.00 N ATOM 263 CA ARG A 18 -6.525 2.315 -3.987 1.00 0.00 C ATOM 264 C ARG A 18 -6.060 1.026 -3.330 1.00 0.00 C ATOM 265 O ARG A 18 -6.757 0.466 -2.483 1.00 0.00 O ATOM 266 CB ARG A 18 -7.323 2.078 -5.334 1.00 0.00 C ATOM 267 CG ARG A 18 -8.501 1.062 -5.407 1.00 0.00 C ATOM 268 CD ARG A 18 -9.749 1.341 -4.562 1.00 0.00 C ATOM 269 NE ARG A 18 -9.408 0.975 -3.153 1.00 0.00 N ATOM 270 CZ ARG A 18 -9.837 1.638 -2.088 1.00 0.00 C ATOM 271 NH1 ARG A 18 -10.804 2.539 -2.124 1.00 0.00 N ATOM 272 NH2 ARG A 18 -9.155 1.391 -0.980 1.00 0.00 N ATOM 0 H ARG A 18 -5.493 3.937 -3.259 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.254 2.736 -3.294 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.718 3.045 -5.644 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.595 1.775 -6.086 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.813 0.988 -6.449 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.116 0.084 -5.120 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.035 2.391 -4.630 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.596 0.756 -4.919 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.808 0.164 -3.002 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.265 2.757 -3.007 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.089 3.016 -1.268 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.373 0.737 -0.998 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.412 1.855 -0.109 1.00 0.00 H new ATOM 286 N LYS A 19 -4.880 0.493 -3.707 1.00 0.00 N ATOM 287 CA LYS A 19 -4.459 -0.828 -3.223 1.00 0.00 C ATOM 288 C LYS A 19 -2.999 -0.908 -2.858 1.00 0.00 C ATOM 289 O LYS A 19 -2.153 -0.142 -3.317 1.00 0.00 O ATOM 290 CB LYS A 19 -4.752 -2.006 -4.235 1.00 0.00 C ATOM 291 CG LYS A 19 -6.238 -2.225 -4.534 1.00 0.00 C ATOM 292 CD LYS A 19 -6.540 -3.351 -5.527 1.00 0.00 C ATOM 293 CE LYS A 19 -6.171 -3.016 -6.979 1.00 0.00 C ATOM 294 NZ LYS A 19 -6.701 -4.048 -7.890 1.00 0.00 N ATOM 0 H LYS A 19 -4.217 0.950 -4.333 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.069 -0.952 -2.329 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.231 -1.803 -5.171 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.335 -2.929 -3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.754 -2.439 -3.598 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.655 -1.296 -4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.998 -4.246 -5.222 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.602 -3.590 -5.478 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.575 -2.040 -7.249 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.088 -2.952 -7.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.445 -3.811 -8.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.296 -4.973 -7.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.737 -4.089 -7.803 1.00 0.00 H new ATOM 308 N CYS A 20 -2.683 -1.940 -2.031 1.00 0.00 N ATOM 309 CA CYS A 20 -1.352 -2.369 -1.591 1.00 0.00 C ATOM 310 C CYS A 20 -0.892 -3.613 -2.378 1.00 0.00 C ATOM 311 O CYS A 20 -1.708 -4.448 -2.754 1.00 0.00 O ATOM 312 CB CYS A 20 -1.394 -2.691 -0.074 1.00 0.00 C ATOM 313 SG CYS A 20 0.206 -2.693 0.781 1.00 0.00 S ATOM 0 H CYS A 20 -3.414 -2.529 -1.632 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.641 -1.564 -1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.044 -1.964 0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.855 -3.670 0.057 1.00 0.00 H new ATOM 318 N ASN A 21 0.431 -3.784 -2.644 1.00 0.00 N ATOM 319 CA ASN A 21 0.997 -4.888 -3.424 1.00 0.00 C ATOM 320 C ASN A 21 1.945 -5.774 -2.614 1.00 0.00 C ATOM 321 O ASN A 21 2.411 -5.390 -1.540 1.00 0.00 O ATOM 322 CB ASN A 21 1.658 -4.381 -4.767 1.00 0.00 C ATOM 323 CG ASN A 21 3.000 -3.636 -4.653 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.070 -4.226 -4.669 1.00 0.00 O ATOM 325 ND2 ASN A 21 2.995 -2.298 -4.562 1.00 0.00 N ATOM 0 H ASN A 21 1.141 -3.134 -2.307 1.00 0.00 H new ATOM 0 HA ASN A 21 0.157 -5.526 -3.697 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.804 -5.243 -5.418 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.947 -3.722 -5.266 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.876 -1.787 -4.507 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.110 -1.791 -4.548 1.00 0.00 H new ATOM 332 N ARG A 22 2.264 -6.966 -3.196 1.00 0.00 N ATOM 333 CA ARG A 22 3.173 -8.058 -2.770 1.00 0.00 C ATOM 334 C ARG A 22 4.434 -7.762 -1.939 1.00 0.00 C ATOM 335 O ARG A 22 4.834 -8.550 -1.083 1.00 0.00 O ATOM 336 CB ARG A 22 3.580 -8.925 -4.017 1.00 0.00 C ATOM 337 CG ARG A 22 4.603 -8.359 -5.071 1.00 0.00 C ATOM 338 CD ARG A 22 5.858 -9.231 -5.237 1.00 0.00 C ATOM 339 NE ARG A 22 6.559 -9.107 -3.926 1.00 0.00 N ATOM 340 CZ ARG A 22 7.206 -10.092 -3.307 1.00 0.00 C ATOM 341 NH1 ARG A 22 7.795 -11.066 -3.976 1.00 0.00 N ATOM 342 NH2 ARG A 22 7.216 -10.095 -1.984 1.00 0.00 N ATOM 0 H ARG A 22 1.832 -7.208 -4.088 1.00 0.00 H new ATOM 0 HA ARG A 22 2.544 -8.568 -2.040 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.989 -9.863 -3.640 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.664 -9.170 -4.554 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.104 -8.266 -6.036 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.905 -7.356 -4.770 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.598 -10.267 -5.454 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.482 -8.880 -6.058 1.00 0.00 H new ATOM 0 HE ARG A 22 6.541 -8.196 -3.468 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.762 -11.077 -4.995 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.283 -11.807 -3.473 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.737 -9.357 -1.469 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.703 -10.836 -1.479 1.00 0.00 H new ATOM 356 N PHE A 23 5.121 -6.619 -2.201 1.00 0.00 N ATOM 357 CA PHE A 23 6.326 -6.162 -1.517 1.00 0.00 C ATOM 358 C PHE A 23 6.082 -5.482 -0.155 1.00 0.00 C ATOM 359 O PHE A 23 7.053 -5.234 0.556 1.00 0.00 O ATOM 360 CB PHE A 23 7.133 -5.163 -2.417 1.00 0.00 C ATOM 361 CG PHE A 23 7.681 -5.790 -3.675 1.00 0.00 C ATOM 362 CD1 PHE A 23 8.740 -6.713 -3.605 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.222 -5.402 -4.949 1.00 0.00 C ATOM 364 CE1 PHE A 23 9.313 -7.249 -4.769 1.00 0.00 C ATOM 365 CE2 PHE A 23 7.788 -5.935 -6.120 1.00 0.00 C ATOM 366 CZ PHE A 23 8.836 -6.858 -6.027 1.00 0.00 C ATOM 0 H PHE A 23 4.823 -5.972 -2.931 1.00 0.00 H new ATOM 0 HA PHE A 23 6.887 -7.077 -1.327 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.486 -4.329 -2.689 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.959 -4.751 -1.837 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.119 -7.014 -2.640 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.421 -4.682 -5.027 1.00 0.00 H new ATOM 0 HE1 PHE A 23 10.121 -7.962 -4.695 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.416 -5.633 -7.088 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.276 -7.268 -6.924 1.00 0.00 H new ATOM 376 N ASN A 24 4.796 -5.163 0.221 1.00 0.00 N ATOM 377 CA ASN A 24 4.341 -4.471 1.450 1.00 0.00 C ATOM 378 C ASN A 24 4.103 -2.988 1.172 1.00 0.00 C ATOM 379 O ASN A 24 4.201 -2.130 2.045 1.00 0.00 O ATOM 380 CB ASN A 24 5.204 -4.609 2.762 1.00 0.00 C ATOM 381 CG ASN A 24 5.315 -6.057 3.222 1.00 0.00 C ATOM 382 OD1 ASN A 24 4.333 -6.466 3.823 1.00 0.00 O ATOM 383 ND2 ASN A 24 6.384 -6.859 3.029 1.00 0.00 N ATOM 0 H ASN A 24 4.007 -5.406 -0.378 1.00 0.00 H new ATOM 0 HA ASN A 24 3.427 -5.016 1.684 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.202 -4.208 2.584 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.757 -4.010 3.555 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.376 -7.814 3.386 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.200 -6.509 2.526 1.00 0.00 H new ATOM 390 N LYS A 25 3.808 -2.649 -0.095 1.00 0.00 N ATOM 391 CA LYS A 25 3.743 -1.279 -0.574 1.00 0.00 C ATOM 392 C LYS A 25 2.423 -0.883 -1.197 1.00 0.00 C ATOM 393 O LYS A 25 1.863 -1.625 -2.003 1.00 0.00 O ATOM 394 CB LYS A 25 4.847 -1.118 -1.671 1.00 0.00 C ATOM 395 CG LYS A 25 6.200 -0.717 -1.096 1.00 0.00 C ATOM 396 CD LYS A 25 7.229 -0.236 -2.139 1.00 0.00 C ATOM 397 CE LYS A 25 7.836 -1.328 -3.027 1.00 0.00 C ATOM 398 NZ LYS A 25 8.733 -2.204 -2.247 1.00 0.00 N ATOM 0 H LYS A 25 3.606 -3.339 -0.818 1.00 0.00 H new ATOM 0 HA LYS A 25 3.879 -0.637 0.296 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.953 -2.057 -2.214 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.528 -0.367 -2.393 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.047 0.076 -0.364 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.618 -1.569 -0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.750 0.504 -2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.039 0.273 -1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.040 -1.923 -3.475 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.391 -0.870 -3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.132 -2.935 -2.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.504 -1.637 -1.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.195 -2.657 -1.481 1.00 0.00 H new ATOM 412 N CYS A 26 1.945 0.372 -0.897 1.00 0.00 N ATOM 413 CA CYS A 26 0.812 1.099 -1.501 1.00 0.00 C ATOM 414 C CYS A 26 1.201 1.452 -2.924 1.00 0.00 C ATOM 415 O CYS A 26 2.250 2.060 -3.159 1.00 0.00 O ATOM 416 CB CYS A 26 0.430 2.448 -0.791 1.00 0.00 C ATOM 417 SG CYS A 26 -0.589 2.296 0.705 1.00 0.00 S ATOM 0 H CYS A 26 2.389 0.930 -0.167 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.051 0.438 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.350 2.971 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.101 3.075 -1.507 1.00 0.00 H new ATOM 422 N VAL A 27 0.367 1.005 -3.888 1.00 0.00 N ATOM 423 CA VAL A 27 0.591 1.075 -5.323 1.00 0.00 C ATOM 424 C VAL A 27 0.985 2.496 -5.825 1.00 0.00 C ATOM 425 O VAL A 27 0.547 3.567 -5.411 1.00 0.00 O ATOM 426 CB VAL A 27 -0.613 0.506 -6.076 1.00 0.00 C ATOM 427 CG1 VAL A 27 -0.637 0.843 -7.584 1.00 0.00 C ATOM 428 CG2 VAL A 27 -0.593 -1.031 -5.904 1.00 0.00 C ATOM 0 H VAL A 27 -0.524 0.565 -3.659 1.00 0.00 H new ATOM 0 HA VAL A 27 1.460 0.454 -5.541 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.506 0.966 -5.652 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.523 0.402 -8.041 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.662 1.925 -7.715 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.256 0.440 -8.061 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.442 -1.467 -6.431 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.334 -1.431 -6.315 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.657 -1.279 -4.845 1.00 0.00 H new HETATM 438 N NH2 A 28 1.924 2.543 -6.784 1.00 0.00 N TER 441 NH2 A 28