USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 ASN : amide:sc= 0.969 K(o=0.97,f=-10!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -133:sc=-0.000767 (180deg=-0.897) USER MOD Single : A 1 CYS N :NH3+ -133:sc= 0.166 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0725 K(o=-0.072,f=-0.59) USER MOD Single : A 6 GLN : amide:sc= -0.0926 K(o=-0.093,f=-3.9!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0.652 K(o=0.65,f=0) USER MOD Single : A 11 HIS : no HE2:sc= -0.808 K(o=-0.81,f=-1.5) USER MOD Single : A 17 SER OG : rot 154:sc= 1.23 USER MOD Single : A 19 LYS NZ :NH3+ 167:sc=-0.00102 (180deg=-0.166) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.816 9.696 3.399 1.00 0.00 N ATOM 2 CA CYS A 1 -5.427 8.469 2.618 1.00 0.00 C ATOM 3 C CYS A 1 -3.935 8.217 2.791 1.00 0.00 C ATOM 4 O CYS A 1 -3.235 9.095 3.293 1.00 0.00 O ATOM 5 CB CYS A 1 -5.830 8.678 1.111 1.00 0.00 C ATOM 6 SG CYS A 1 -5.044 10.121 0.283 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.675 9.498 3.952 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.042 9.957 4.043 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.000 10.481 2.743 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.952 7.587 2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.574 7.776 0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.913 8.792 1.053 1.00 0.00 H new ATOM 13 N ARG A 2 -3.400 7.031 2.372 1.00 0.00 N ATOM 14 CA ARG A 2 -1.967 6.731 2.409 1.00 0.00 C ATOM 15 C ARG A 2 -1.284 6.951 1.058 1.00 0.00 C ATOM 16 O ARG A 2 -1.860 6.694 0.003 1.00 0.00 O ATOM 17 CB ARG A 2 -1.660 5.313 2.947 1.00 0.00 C ATOM 18 CG ARG A 2 -0.265 5.236 3.571 1.00 0.00 C ATOM 19 CD ARG A 2 -0.138 5.615 5.063 1.00 0.00 C ATOM 20 NE ARG A 2 -0.912 6.869 5.439 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.897 7.353 6.703 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.183 6.822 7.686 1.00 0.00 N ATOM 23 NH2 ARG A 2 -1.602 8.403 7.113 1.00 0.00 N ATOM 0 H ARG A 2 -3.966 6.267 2.002 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.547 7.446 3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.407 5.036 3.690 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.736 4.591 2.134 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.104 4.218 3.448 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.397 5.886 3.000 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.492 4.783 5.672 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.915 5.762 5.304 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.453 7.355 4.724 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.397 6.002 7.509 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.214 7.234 8.619 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.205 8.900 6.457 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.540 8.711 8.083 1.00 0.00 H new ATOM 37 N ILE A 3 -0.030 7.467 1.072 1.00 0.00 N ATOM 38 CA ILE A 3 0.781 7.854 -0.067 1.00 0.00 C ATOM 39 C ILE A 3 1.595 6.734 -0.752 1.00 0.00 C ATOM 40 O ILE A 3 1.886 5.699 -0.145 1.00 0.00 O ATOM 41 CB ILE A 3 1.662 9.062 0.299 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.650 8.796 1.460 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.721 10.257 0.574 1.00 0.00 C ATOM 44 CD1 ILE A 3 3.690 9.916 1.607 1.00 0.00 C ATOM 0 H ILE A 3 0.460 7.628 1.952 1.00 0.00 H new ATOM 0 HA ILE A 3 0.062 8.130 -0.838 1.00 0.00 H new ATOM 0 HB ILE A 3 2.321 9.285 -0.540 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.094 8.695 2.392 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.161 7.848 1.290 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.313 11.133 0.837 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.134 10.471 -0.319 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.051 10.011 1.398 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.360 9.684 2.435 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.266 10.000 0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.182 10.860 1.805 1.00 0.00 H new ATOM 71 N ASN A 5 4.424 4.233 -2.385 1.00 0.00 N ATOM 72 CA ASN A 5 5.702 3.622 -2.013 1.00 0.00 C ATOM 73 C ASN A 5 5.930 3.573 -0.510 1.00 0.00 C ATOM 74 O ASN A 5 7.048 3.438 -0.020 1.00 0.00 O ATOM 75 CB ASN A 5 6.926 4.193 -2.798 1.00 0.00 C ATOM 76 CG ASN A 5 6.638 4.143 -4.300 1.00 0.00 C ATOM 77 OD1 ASN A 5 5.699 3.549 -4.821 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.490 4.818 -5.086 1.00 0.00 N ATOM 0 HA ASN A 5 5.618 2.584 -2.334 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.123 5.219 -2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.821 3.614 -2.569 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.351 4.831 -6.096 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.277 5.319 -4.673 1.00 0.00 H new ATOM 85 N GLN A 6 4.802 3.666 0.239 1.00 0.00 N ATOM 86 CA GLN A 6 4.730 3.557 1.679 1.00 0.00 C ATOM 87 C GLN A 6 4.240 2.160 1.972 1.00 0.00 C ATOM 88 O GLN A 6 3.483 1.584 1.198 1.00 0.00 O ATOM 89 CB GLN A 6 3.823 4.647 2.313 1.00 0.00 C ATOM 90 CG GLN A 6 3.835 4.697 3.867 1.00 0.00 C ATOM 91 CD GLN A 6 5.266 4.633 4.386 1.00 0.00 C ATOM 92 OE1 GLN A 6 5.716 3.638 4.943 1.00 0.00 O ATOM 93 NE2 GLN A 6 6.072 5.670 4.104 1.00 0.00 N ATOM 0 H GLN A 6 3.888 3.826 -0.185 1.00 0.00 H new ATOM 0 HA GLN A 6 5.709 3.726 2.128 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.132 5.620 1.932 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.798 4.484 1.979 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.356 5.613 4.212 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.257 3.865 4.269 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.696 6.497 3.640 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.060 5.630 4.353 1.00 0.00 H new ATOM 102 N LYS A 7 4.725 1.555 3.074 1.00 0.00 N ATOM 103 CA LYS A 7 4.547 0.165 3.440 1.00 0.00 C ATOM 104 C LYS A 7 3.175 -0.189 4.040 1.00 0.00 C ATOM 105 O LYS A 7 2.702 0.436 4.988 1.00 0.00 O ATOM 106 CB LYS A 7 5.715 -0.232 4.398 1.00 0.00 C ATOM 107 CG LYS A 7 7.088 -0.469 3.711 1.00 0.00 C ATOM 108 CD LYS A 7 7.855 0.757 3.159 1.00 0.00 C ATOM 109 CE LYS A 7 8.410 1.696 4.248 1.00 0.00 C ATOM 110 NZ LYS A 7 9.097 2.865 3.643 1.00 0.00 N ATOM 0 H LYS A 7 5.280 2.065 3.761 1.00 0.00 H new ATOM 0 HA LYS A 7 4.573 -0.418 2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.832 0.553 5.145 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.433 -1.140 4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.737 -0.971 4.429 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.931 -1.162 2.885 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.682 0.407 2.541 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.190 1.325 2.509 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.596 2.039 4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.106 1.150 4.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.462 3.482 4.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.887 2.536 3.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.424 3.397 3.055 1.00 0.00 H new ATOM 124 N CYS A 8 2.503 -1.219 3.464 1.00 0.00 N ATOM 125 CA CYS A 8 1.176 -1.670 3.888 1.00 0.00 C ATOM 126 C CYS A 8 0.966 -3.171 3.789 1.00 0.00 C ATOM 127 O CYS A 8 1.656 -3.924 3.106 1.00 0.00 O ATOM 128 CB CYS A 8 -0.029 -0.955 3.155 1.00 0.00 C ATOM 129 SG CYS A 8 -0.066 -1.146 1.322 1.00 0.00 S ATOM 0 H CYS A 8 2.882 -1.757 2.685 1.00 0.00 H new ATOM 0 HA CYS A 8 1.168 -1.377 4.938 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.962 -1.344 3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.004 0.108 3.392 1.00 0.00 H new ATOM 134 N PHE A 9 -0.109 -3.547 4.496 1.00 0.00 N ATOM 135 CA PHE A 9 -0.778 -4.807 4.666 1.00 0.00 C ATOM 136 C PHE A 9 -2.101 -4.555 3.949 1.00 0.00 C ATOM 137 O PHE A 9 -2.634 -3.441 3.994 1.00 0.00 O ATOM 138 CB PHE A 9 -0.959 -5.061 6.189 1.00 0.00 C ATOM 139 CG PHE A 9 0.156 -5.911 6.746 1.00 0.00 C ATOM 140 CD1 PHE A 9 1.490 -5.455 6.796 1.00 0.00 C ATOM 141 CD2 PHE A 9 -0.134 -7.187 7.267 1.00 0.00 C ATOM 142 CE1 PHE A 9 2.507 -6.261 7.334 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.876 -7.997 7.809 1.00 0.00 C ATOM 144 CZ PHE A 9 2.196 -7.531 7.837 1.00 0.00 C ATOM 0 H PHE A 9 -0.594 -2.838 5.046 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.261 -5.684 4.276 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.989 -4.108 6.717 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.915 -5.553 6.365 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.733 -4.474 6.416 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.152 -7.549 7.249 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.526 -5.903 7.360 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.636 -8.974 8.202 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.977 -8.153 8.248 1.00 0.00 H new ATOM 154 N GLN A 10 -2.634 -5.574 3.223 1.00 0.00 N ATOM 155 CA GLN A 10 -3.762 -5.519 2.288 1.00 0.00 C ATOM 156 C GLN A 10 -5.085 -4.996 2.845 1.00 0.00 C ATOM 157 O GLN A 10 -5.792 -4.209 2.226 1.00 0.00 O ATOM 158 CB GLN A 10 -3.996 -6.924 1.620 1.00 0.00 C ATOM 159 CG GLN A 10 -2.746 -7.678 1.079 1.00 0.00 C ATOM 160 CD GLN A 10 -1.909 -6.822 0.135 1.00 0.00 C ATOM 161 OE1 GLN A 10 -2.385 -6.351 -0.887 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.626 -6.587 0.448 1.00 0.00 N ATOM 0 H GLN A 10 -2.251 -6.517 3.289 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.451 -4.774 1.556 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.487 -7.567 2.351 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.693 -6.792 0.793 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.128 -7.998 1.918 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.067 -8.580 0.558 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.229 -6.980 1.301 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.047 -6.015 -0.167 1.00 0.00 H new ATOM 171 N HIS A 11 -5.400 -5.464 4.069 1.00 0.00 N ATOM 172 CA HIS A 11 -6.585 -5.205 4.867 1.00 0.00 C ATOM 173 C HIS A 11 -6.340 -4.211 6.002 1.00 0.00 C ATOM 174 O HIS A 11 -7.057 -4.245 6.997 1.00 0.00 O ATOM 175 CB HIS A 11 -7.037 -6.576 5.470 1.00 0.00 C ATOM 176 CG HIS A 11 -5.820 -7.357 5.932 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.286 -8.404 5.207 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.846 -6.990 6.818 1.00 0.00 C ATOM 179 CE1 HIS A 11 -4.028 -8.605 5.667 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.713 -7.756 6.626 1.00 0.00 N ATOM 0 H HIS A 11 -4.761 -6.091 4.558 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.346 -4.758 4.227 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.714 -6.410 6.308 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -7.587 -7.149 4.724 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -5.751 -8.927 4.465 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.948 -6.213 7.561 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.362 -9.369 5.293 1.00 0.00 H new ATOM 188 N LEU A 12 -5.318 -3.313 5.907 1.00 0.00 N ATOM 189 CA LEU A 12 -5.028 -2.324 6.955 1.00 0.00 C ATOM 190 C LEU A 12 -5.241 -0.916 6.481 1.00 0.00 C ATOM 191 O LEU A 12 -6.016 -0.135 7.027 1.00 0.00 O ATOM 192 CB LEU A 12 -3.579 -2.453 7.537 1.00 0.00 C ATOM 193 CG LEU A 12 -3.401 -2.264 9.073 1.00 0.00 C ATOM 194 CD1 LEU A 12 -3.738 -0.853 9.584 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.124 -3.322 9.930 1.00 0.00 C ATOM 0 H LEU A 12 -4.687 -3.264 5.107 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.738 -2.546 7.752 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.197 -3.439 7.273 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.948 -1.721 7.033 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.329 -2.411 9.204 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.586 -0.811 10.663 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.089 -0.125 9.098 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.778 -0.622 9.354 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.948 -3.117 10.986 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.194 -3.286 9.726 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.741 -4.313 9.684 1.00 0.00 H new ATOM 207 N ASP A 13 -4.467 -0.561 5.441 1.00 0.00 N ATOM 208 CA ASP A 13 -4.365 0.731 4.833 1.00 0.00 C ATOM 209 C ASP A 13 -4.995 0.714 3.464 1.00 0.00 C ATOM 210 O ASP A 13 -5.013 -0.227 2.673 1.00 0.00 O ATOM 211 CB ASP A 13 -2.922 1.347 4.757 1.00 0.00 C ATOM 212 CG ASP A 13 -2.443 1.815 6.145 1.00 0.00 C ATOM 213 OD1 ASP A 13 -2.007 0.948 6.946 1.00 0.00 O ATOM 214 OD2 ASP A 13 -2.496 3.049 6.398 1.00 0.00 O ATOM 0 H ASP A 13 -3.858 -1.240 4.985 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.909 1.392 5.507 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.228 0.606 4.360 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.919 2.189 4.065 1.00 0.00 H new ATOM 219 N ASP A 14 -5.508 1.910 3.264 1.00 0.00 N ATOM 220 CA ASP A 14 -6.243 2.509 2.208 1.00 0.00 C ATOM 221 C ASP A 14 -5.274 3.473 1.519 1.00 0.00 C ATOM 222 O ASP A 14 -5.177 4.660 1.853 1.00 0.00 O ATOM 223 CB ASP A 14 -7.467 3.204 2.893 1.00 0.00 C ATOM 224 CG ASP A 14 -8.594 3.578 1.934 1.00 0.00 C ATOM 225 OD1 ASP A 14 -9.249 2.656 1.377 1.00 0.00 O ATOM 226 OD2 ASP A 14 -8.812 4.805 1.745 1.00 0.00 O ATOM 0 H ASP A 14 -5.380 2.604 4.000 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.627 1.830 1.446 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.864 2.540 3.661 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.122 4.106 3.399 1.00 0.00 H new ATOM 231 N CYS A 15 -4.525 2.945 0.514 1.00 0.00 N ATOM 232 CA CYS A 15 -3.624 3.683 -0.386 1.00 0.00 C ATOM 233 C CYS A 15 -4.407 4.598 -1.332 1.00 0.00 C ATOM 234 O CYS A 15 -5.427 4.207 -1.902 1.00 0.00 O ATOM 235 CB CYS A 15 -2.742 2.762 -1.276 1.00 0.00 C ATOM 236 SG CYS A 15 -1.907 1.460 -0.332 1.00 0.00 S ATOM 0 H CYS A 15 -4.540 1.946 0.307 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.981 4.256 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.364 2.304 -2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.995 3.368 -1.789 1.00 0.00 H new ATOM 241 N CYS A 16 -3.937 5.855 -1.505 1.00 0.00 N ATOM 242 CA CYS A 16 -4.565 6.944 -2.261 1.00 0.00 C ATOM 243 C CYS A 16 -4.613 6.825 -3.787 1.00 0.00 C ATOM 244 O CYS A 16 -5.235 7.630 -4.478 1.00 0.00 O ATOM 245 CB CYS A 16 -3.915 8.278 -1.798 1.00 0.00 C ATOM 246 SG CYS A 16 -5.099 9.661 -1.694 1.00 0.00 S ATOM 0 H CYS A 16 -3.052 6.146 -1.090 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.627 6.894 -2.022 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.454 8.130 -0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.116 8.544 -2.490 1.00 0.00 H new ATOM 251 N SER A 17 -3.951 5.769 -4.307 1.00 0.00 N ATOM 252 CA SER A 17 -3.880 5.312 -5.677 1.00 0.00 C ATOM 253 C SER A 17 -4.812 4.125 -5.893 1.00 0.00 C ATOM 254 O SER A 17 -4.962 3.670 -7.025 1.00 0.00 O ATOM 255 CB SER A 17 -2.428 4.876 -5.995 1.00 0.00 C ATOM 256 OG SER A 17 -1.915 3.990 -4.989 1.00 0.00 O ATOM 0 H SER A 17 -3.401 5.164 -3.697 1.00 0.00 H new ATOM 0 HA SER A 17 -4.183 6.127 -6.335 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.399 4.382 -6.966 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.789 5.757 -6.066 1.00 0.00 H new ATOM 0 HG SER A 17 -1.221 3.419 -5.379 1.00 0.00 H new ATOM 262 N ARG A 18 -5.422 3.616 -4.784 1.00 0.00 N ATOM 263 CA ARG A 18 -6.356 2.515 -4.659 1.00 0.00 C ATOM 264 C ARG A 18 -5.713 1.207 -4.215 1.00 0.00 C ATOM 265 O ARG A 18 -6.390 0.395 -3.587 1.00 0.00 O ATOM 266 CB ARG A 18 -7.332 2.311 -5.883 1.00 0.00 C ATOM 267 CG ARG A 18 -8.471 1.251 -5.806 1.00 0.00 C ATOM 268 CD ARG A 18 -9.589 1.488 -4.775 1.00 0.00 C ATOM 269 NE ARG A 18 -8.990 1.251 -3.422 1.00 0.00 N ATOM 270 CZ ARG A 18 -9.438 1.769 -2.283 1.00 0.00 C ATOM 271 NH1 ARG A 18 -10.583 2.414 -2.155 1.00 0.00 N ATOM 272 NH2 ARG A 18 -8.667 1.591 -1.225 1.00 0.00 N ATOM 0 H ARG A 18 -5.234 4.029 -3.871 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.999 2.842 -3.842 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.799 3.274 -6.088 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.718 2.064 -6.749 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.931 1.178 -6.791 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.017 0.283 -5.594 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.977 2.503 -4.853 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.426 0.812 -4.951 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.173 0.643 -3.371 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.190 2.542 -2.965 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.861 2.785 -1.246 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.788 1.082 -1.315 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.951 1.963 -0.319 1.00 0.00 H new ATOM 286 N LYS A 19 -4.429 0.912 -4.546 1.00 0.00 N ATOM 287 CA LYS A 19 -3.891 -0.429 -4.332 1.00 0.00 C ATOM 288 C LYS A 19 -2.636 -0.541 -3.478 1.00 0.00 C ATOM 289 O LYS A 19 -1.692 0.246 -3.566 1.00 0.00 O ATOM 290 CB LYS A 19 -3.592 -1.084 -5.730 1.00 0.00 C ATOM 291 CG LYS A 19 -4.828 -1.264 -6.637 1.00 0.00 C ATOM 292 CD LYS A 19 -4.523 -2.042 -7.928 1.00 0.00 C ATOM 293 CE LYS A 19 -4.416 -3.569 -7.755 1.00 0.00 C ATOM 294 NZ LYS A 19 -5.723 -4.146 -7.356 1.00 0.00 N ATOM 0 H LYS A 19 -3.771 1.577 -4.952 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.666 -0.942 -3.763 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.860 -0.470 -6.254 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.132 -2.059 -5.568 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.606 -1.787 -6.081 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.226 -0.283 -6.897 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.304 -1.827 -8.657 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.587 -1.672 -8.345 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.083 -4.023 -8.688 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.665 -3.802 -7.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.691 -5.181 -7.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.922 -3.901 -6.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.473 -3.761 -7.965 1.00 0.00 H new ATOM 308 N CYS A 20 -2.575 -1.678 -2.715 1.00 0.00 N ATOM 309 CA CYS A 20 -1.415 -2.278 -2.046 1.00 0.00 C ATOM 310 C CYS A 20 -0.994 -3.425 -2.984 1.00 0.00 C ATOM 311 O CYS A 20 -1.765 -3.852 -3.845 1.00 0.00 O ATOM 312 CB CYS A 20 -1.664 -2.912 -0.609 1.00 0.00 C ATOM 313 SG CYS A 20 -1.946 -1.730 0.760 1.00 0.00 S ATOM 0 H CYS A 20 -3.416 -2.230 -2.550 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.688 -1.485 -1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.527 -3.575 -0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.804 -3.532 -0.355 1.00 0.00 H new ATOM 318 N ASN A 21 0.241 -3.950 -2.829 1.00 0.00 N ATOM 319 CA ASN A 21 0.723 -5.088 -3.608 1.00 0.00 C ATOM 320 C ASN A 21 1.333 -6.123 -2.672 1.00 0.00 C ATOM 321 O ASN A 21 1.408 -5.916 -1.460 1.00 0.00 O ATOM 322 CB ASN A 21 1.641 -4.680 -4.814 1.00 0.00 C ATOM 323 CG ASN A 21 3.078 -4.272 -4.479 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.001 -5.074 -4.560 1.00 0.00 O ATOM 325 ND2 ASN A 21 3.318 -3.012 -4.097 1.00 0.00 N ATOM 0 H ASN A 21 0.922 -3.591 -2.160 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.129 -5.555 -4.101 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.679 -5.517 -5.511 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.166 -3.851 -5.338 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.269 -2.719 -3.873 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.550 -2.344 -4.030 1.00 0.00 H new ATOM 332 N ARG A 22 1.805 -7.274 -3.230 1.00 0.00 N ATOM 333 CA ARG A 22 2.398 -8.391 -2.497 1.00 0.00 C ATOM 334 C ARG A 22 3.840 -8.215 -1.993 1.00 0.00 C ATOM 335 O ARG A 22 4.350 -9.068 -1.269 1.00 0.00 O ATOM 336 CB ARG A 22 2.189 -9.748 -3.243 1.00 0.00 C ATOM 337 CG ARG A 22 2.902 -10.043 -4.577 1.00 0.00 C ATOM 338 CD ARG A 22 2.474 -9.267 -5.848 1.00 0.00 C ATOM 339 NE ARG A 22 3.094 -7.882 -5.906 1.00 0.00 N ATOM 340 CZ ARG A 22 3.553 -7.342 -7.043 1.00 0.00 C ATOM 341 NH1 ARG A 22 3.304 -7.810 -8.258 1.00 0.00 N ATOM 342 NH2 ARG A 22 4.313 -6.269 -6.944 1.00 0.00 N ATOM 0 H ARG A 22 1.774 -7.438 -4.236 1.00 0.00 H new ATOM 0 HA ARG A 22 1.829 -8.406 -1.567 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.472 -10.540 -2.549 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.119 -9.850 -3.424 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.967 -9.865 -4.427 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.782 -11.106 -4.785 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.766 -9.832 -6.733 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.388 -9.179 -5.870 1.00 0.00 H new ATOM 0 HE ARG A 22 3.164 -7.341 -5.044 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.724 -8.641 -8.376 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.692 -7.339 -9.075 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.531 -5.881 -6.026 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.683 -5.827 -7.785 1.00 0.00 H new ATOM 356 N PHE A 23 4.526 -7.079 -2.330 1.00 0.00 N ATOM 357 CA PHE A 23 5.862 -6.728 -1.844 1.00 0.00 C ATOM 358 C PHE A 23 5.833 -5.970 -0.499 1.00 0.00 C ATOM 359 O PHE A 23 6.892 -5.634 0.020 1.00 0.00 O ATOM 360 CB PHE A 23 6.671 -5.846 -2.869 1.00 0.00 C ATOM 361 CG PHE A 23 7.050 -6.492 -4.186 1.00 0.00 C ATOM 362 CD1 PHE A 23 6.828 -7.845 -4.513 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.729 -5.694 -5.130 1.00 0.00 C ATOM 364 CE1 PHE A 23 7.277 -8.382 -5.733 1.00 0.00 C ATOM 365 CE2 PHE A 23 8.183 -6.217 -6.349 1.00 0.00 C ATOM 366 CZ PHE A 23 7.959 -7.568 -6.650 1.00 0.00 C ATOM 0 H PHE A 23 4.139 -6.379 -2.963 1.00 0.00 H new ATOM 0 HA PHE A 23 6.357 -7.690 -1.712 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.083 -4.954 -3.086 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.586 -5.513 -2.380 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.304 -8.481 -3.815 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.904 -4.652 -4.908 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.097 -9.421 -5.964 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.702 -5.583 -7.052 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.310 -7.981 -7.584 1.00 0.00 H new ATOM 376 N ASN A 24 4.624 -5.684 0.085 1.00 0.00 N ATOM 377 CA ASN A 24 4.381 -4.968 1.352 1.00 0.00 C ATOM 378 C ASN A 24 4.436 -3.461 1.174 1.00 0.00 C ATOM 379 O ASN A 24 4.971 -2.733 2.001 1.00 0.00 O ATOM 380 CB ASN A 24 5.266 -5.394 2.578 1.00 0.00 C ATOM 381 CG ASN A 24 4.991 -6.839 2.891 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.905 -7.133 3.367 1.00 0.00 O ATOM 383 ND2 ASN A 24 5.918 -7.768 2.616 1.00 0.00 N ATOM 0 H ASN A 24 3.750 -5.971 -0.356 1.00 0.00 H new ATOM 0 HA ASN A 24 3.369 -5.280 1.611 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.322 -5.251 2.350 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.040 -4.770 3.443 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.725 -8.752 2.804 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.816 -7.491 2.219 1.00 0.00 H new ATOM 390 N LYS A 25 3.876 -2.950 0.052 1.00 0.00 N ATOM 391 CA LYS A 25 3.957 -1.553 -0.306 1.00 0.00 C ATOM 392 C LYS A 25 2.687 -1.070 -1.002 1.00 0.00 C ATOM 393 O LYS A 25 2.047 -1.844 -1.719 1.00 0.00 O ATOM 394 CB LYS A 25 5.192 -1.481 -1.249 1.00 0.00 C ATOM 395 CG LYS A 25 5.760 -0.130 -1.629 1.00 0.00 C ATOM 396 CD LYS A 25 7.153 -0.230 -2.297 1.00 0.00 C ATOM 397 CE LYS A 25 7.215 -0.881 -3.698 1.00 0.00 C ATOM 398 NZ LYS A 25 7.199 -2.361 -3.626 1.00 0.00 N ATOM 0 H LYS A 25 3.357 -3.516 -0.620 1.00 0.00 H new ATOM 0 HA LYS A 25 4.058 -0.906 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.994 -2.053 -0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.929 -1.996 -2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.071 0.370 -2.310 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.834 0.492 -0.737 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.565 0.776 -2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.808 -0.794 -1.632 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.369 -0.538 -4.294 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.120 -0.553 -4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.943 -2.747 -4.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.370 -2.663 -2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.273 -2.714 -3.940 1.00 0.00 H new ATOM 412 N CYS A 26 2.335 0.241 -0.819 1.00 0.00 N ATOM 413 CA CYS A 26 1.283 1.023 -1.492 1.00 0.00 C ATOM 414 C CYS A 26 1.751 1.398 -2.901 1.00 0.00 C ATOM 415 O CYS A 26 2.816 1.991 -3.075 1.00 0.00 O ATOM 416 CB CYS A 26 0.951 2.390 -0.769 1.00 0.00 C ATOM 417 SG CYS A 26 -0.288 2.306 0.561 1.00 0.00 S ATOM 0 H CYS A 26 2.831 0.813 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 26 0.396 0.389 -1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.875 2.793 -0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.603 3.100 -1.519 1.00 0.00 H new ATOM 422 N VAL A 27 0.945 1.063 -3.933 1.00 0.00 N ATOM 423 CA VAL A 27 1.273 1.254 -5.344 1.00 0.00 C ATOM 424 C VAL A 27 1.364 2.756 -5.774 1.00 0.00 C ATOM 425 O VAL A 27 0.368 3.444 -5.957 1.00 0.00 O ATOM 426 CB VAL A 27 0.258 0.524 -6.228 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.503 0.754 -7.733 1.00 0.00 C ATOM 428 CG2 VAL A 27 0.328 -0.991 -5.930 1.00 0.00 C ATOM 0 H VAL A 27 0.027 0.642 -3.793 1.00 0.00 H new ATOM 0 HA VAL A 27 2.268 0.831 -5.480 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.727 0.927 -5.994 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.246 0.213 -8.311 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.432 1.819 -7.955 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.497 0.393 -7.999 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.392 -1.519 -6.556 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.332 -1.358 -6.144 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.094 -1.167 -4.880 1.00 0.00 H new