USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 92 CYS SG : rot -143:sc= 0.471 USER MOD Set 1.2: A 95 HIS : no HD1:sc= -0.283 K(o=-0.93,f=-1.9) USER MOD Set 1.3: A 111 CYS SG : rot -73:sc= -1.34! USER MOD Set 1.4: A 114 CYS SG : rot 126:sc= 0.217 USER MOD Single : A 100 HIS : no HE2:sc= -0.117 K(o=-0.12,f=-9!) USER MOD Single : A 103 CYS SG : rot -162:sc= -1.37 USER MOD Single : A 105 LYS NZ :NH3+ -135:sc= 0.945 (180deg=-0.00187) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 116 GLN : amide:sc= -0.904 K(o=-0.9,f=-4.1!) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 125 MET CE :methyl 151:sc= -0.286 (180deg=-0.813) USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 11.033 4.752 -10.801 1.00 0.00 N ATOM 47 CA GLU A 90 10.864 6.027 -10.082 1.00 0.00 C ATOM 48 C GLU A 90 9.699 6.829 -10.688 1.00 0.00 C ATOM 49 O GLU A 90 9.859 7.532 -11.692 1.00 0.00 O ATOM 50 CB GLU A 90 12.191 6.837 -10.118 1.00 0.00 C ATOM 51 CG GLU A 90 13.393 6.119 -9.465 1.00 0.00 C ATOM 52 CD GLU A 90 13.160 5.753 -7.986 1.00 0.00 C ATOM 53 OE1 GLU A 90 13.014 4.547 -7.664 1.00 0.00 O ATOM 54 OE2 GLU A 90 13.109 6.673 -7.136 1.00 0.00 O ATOM 0 HA GLU A 90 10.621 5.823 -9.039 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.437 7.062 -11.156 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.035 7.790 -9.613 1.00 0.00 H new ATOM 0 HG2 GLU A 90 13.612 5.210 -10.026 1.00 0.00 H new ATOM 0 HG3 GLU A 90 14.272 6.759 -9.539 1.00 0.00 H new ATOM 61 N ARG A 91 8.511 6.654 -10.086 1.00 0.00 N ATOM 62 CA ARG A 91 7.244 7.243 -10.550 1.00 0.00 C ATOM 63 C ARG A 91 6.513 7.890 -9.365 1.00 0.00 C ATOM 64 O ARG A 91 6.448 7.301 -8.280 1.00 0.00 O ATOM 65 CB ARG A 91 6.327 6.144 -11.161 1.00 0.00 C ATOM 66 CG ARG A 91 6.930 5.364 -12.361 1.00 0.00 C ATOM 67 CD ARG A 91 6.265 3.986 -12.542 1.00 0.00 C ATOM 68 NE ARG A 91 6.397 3.180 -11.306 1.00 0.00 N ATOM 69 CZ ARG A 91 5.806 2.005 -11.060 1.00 0.00 C ATOM 70 NH1 ARG A 91 5.034 1.420 -11.964 1.00 0.00 N ATOM 71 NH2 ARG A 91 6.007 1.416 -9.895 1.00 0.00 N ATOM 0 H ARG A 91 8.402 6.087 -9.245 1.00 0.00 H new ATOM 0 HA ARG A 91 7.468 7.992 -11.310 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.072 5.431 -10.377 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.396 6.610 -11.483 1.00 0.00 H new ATOM 0 HG2 ARG A 91 6.808 5.949 -13.273 1.00 0.00 H new ATOM 0 HG3 ARG A 91 8.001 5.233 -12.208 1.00 0.00 H new ATOM 0 HD2 ARG A 91 5.211 4.114 -12.789 1.00 0.00 H new ATOM 0 HD3 ARG A 91 6.727 3.460 -13.377 1.00 0.00 H new ATOM 0 HE ARG A 91 6.996 3.557 -10.572 1.00 0.00 H new ATOM 0 HH11 ARG A 91 4.880 1.865 -12.869 1.00 0.00 H new ATOM 0 HH12 ARG A 91 4.593 0.524 -11.755 1.00 0.00 H new ATOM 0 HH21 ARG A 91 6.606 1.857 -9.197 1.00 0.00 H new ATOM 0 HH22 ARG A 91 5.563 0.520 -9.693 1.00 0.00 H new ATOM 85 N CYS A 92 5.996 9.113 -9.576 1.00 0.00 N ATOM 86 CA CYS A 92 5.115 9.788 -8.617 1.00 0.00 C ATOM 87 C CYS A 92 3.777 9.026 -8.594 1.00 0.00 C ATOM 88 O CYS A 92 2.968 9.184 -9.510 1.00 0.00 O ATOM 89 CB CYS A 92 4.898 11.274 -9.014 1.00 0.00 C ATOM 90 SG CYS A 92 4.443 12.351 -7.618 1.00 0.00 S ATOM 0 H CYS A 92 6.180 9.659 -10.418 1.00 0.00 H new ATOM 0 HA CYS A 92 5.567 9.786 -7.625 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.811 11.655 -9.472 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.116 11.327 -9.771 1.00 0.00 H new ATOM 0 HG CYS A 92 3.575 13.234 -8.016 1.00 0.00 H new ATOM 95 N ALA A 93 3.569 8.192 -7.558 1.00 0.00 N ATOM 96 CA ALA A 93 2.415 7.263 -7.471 1.00 0.00 C ATOM 97 C ALA A 93 1.081 7.996 -7.186 1.00 0.00 C ATOM 98 O ALA A 93 0.013 7.378 -7.197 1.00 0.00 O ATOM 99 CB ALA A 93 2.702 6.181 -6.413 1.00 0.00 C ATOM 0 H ALA A 93 4.194 8.139 -6.754 1.00 0.00 H new ATOM 0 HA ALA A 93 2.292 6.788 -8.444 1.00 0.00 H new ATOM 0 HB1 ALA A 93 1.854 5.499 -6.350 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.595 5.624 -6.696 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.861 6.653 -5.443 1.00 0.00 H new ATOM 105 N VAL A 94 1.161 9.310 -6.912 1.00 0.00 N ATOM 106 CA VAL A 94 -0.017 10.176 -6.733 1.00 0.00 C ATOM 107 C VAL A 94 -0.779 10.324 -8.069 1.00 0.00 C ATOM 108 O VAL A 94 -1.995 10.107 -8.140 1.00 0.00 O ATOM 109 CB VAL A 94 0.395 11.604 -6.209 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.848 12.486 -5.908 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.322 11.500 -4.973 1.00 0.00 C ATOM 0 H VAL A 94 2.048 9.803 -6.808 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.662 9.706 -5.991 1.00 0.00 H new ATOM 0 HB VAL A 94 0.954 12.094 -7.006 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.523 13.462 -5.549 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.435 12.611 -6.818 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.460 12.004 -5.145 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.590 12.501 -4.634 1.00 0.00 H new ATOM 0 HG22 VAL A 94 0.803 10.972 -4.173 1.00 0.00 H new ATOM 0 HG23 VAL A 94 2.226 10.954 -5.241 1.00 0.00 H new ATOM 121 N HIS A 95 -0.030 10.682 -9.128 1.00 0.00 N ATOM 122 CA HIS A 95 -0.596 10.955 -10.469 1.00 0.00 C ATOM 123 C HIS A 95 -0.511 9.684 -11.336 1.00 0.00 C ATOM 124 O HIS A 95 -1.407 9.393 -12.138 1.00 0.00 O ATOM 125 CB HIS A 95 0.169 12.121 -11.174 1.00 0.00 C ATOM 126 CG HIS A 95 0.733 13.173 -10.253 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.067 13.744 -9.190 1.00 0.00 N ATOM 128 CD2 HIS A 95 1.980 13.670 -10.207 1.00 0.00 C ATOM 129 CE1 HIS A 95 0.947 14.537 -8.548 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.139 14.510 -9.134 1.00 0.00 N ATOM 0 H HIS A 95 0.983 10.791 -9.082 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.638 11.251 -10.347 1.00 0.00 H new ATOM 0 HB2 HIS A 95 0.986 11.697 -11.757 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.508 12.604 -11.878 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.756 13.439 -10.921 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.713 15.120 -7.669 1.00 0.00 H new ATOM 0 HE2 HIS A 95 2.985 15.004 -8.849 1.00 0.00 H new ATOM 138 N GLY A 96 0.598 8.942 -11.154 1.00 0.00 N ATOM 139 CA GLY A 96 0.916 7.752 -11.949 1.00 0.00 C ATOM 140 C GLY A 96 1.803 8.108 -13.135 1.00 0.00 C ATOM 141 O GLY A 96 1.607 7.613 -14.245 1.00 0.00 O ATOM 0 H GLY A 96 1.300 9.157 -10.445 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.419 7.016 -11.322 1.00 0.00 H new ATOM 0 HA3 GLY A 96 -0.005 7.291 -12.305 1.00 0.00 H new ATOM 145 N GLU A 97 2.800 8.969 -12.878 1.00 0.00 N ATOM 146 CA GLU A 97 3.750 9.467 -13.896 1.00 0.00 C ATOM 147 C GLU A 97 5.189 9.219 -13.424 1.00 0.00 C ATOM 148 O GLU A 97 5.426 9.118 -12.225 1.00 0.00 O ATOM 149 CB GLU A 97 3.556 10.998 -14.120 1.00 0.00 C ATOM 150 CG GLU A 97 3.747 11.839 -12.839 1.00 0.00 C ATOM 151 CD GLU A 97 3.857 13.351 -13.082 1.00 0.00 C ATOM 152 OE1 GLU A 97 2.916 13.934 -13.654 1.00 0.00 O ATOM 153 OE2 GLU A 97 4.851 13.974 -12.630 1.00 0.00 O ATOM 0 H GLU A 97 2.975 9.346 -11.947 1.00 0.00 H new ATOM 0 HA GLU A 97 3.563 8.937 -14.830 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.263 11.338 -14.877 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.556 11.175 -14.515 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.909 11.651 -12.168 1.00 0.00 H new ATOM 0 HG3 GLU A 97 4.647 11.499 -12.327 1.00 0.00 H new ATOM 160 N ARG A 98 6.135 9.152 -14.370 1.00 0.00 N ATOM 161 CA ARG A 98 7.584 9.076 -14.083 1.00 0.00 C ATOM 162 C ARG A 98 8.064 10.407 -13.456 1.00 0.00 C ATOM 163 O ARG A 98 7.785 11.480 -13.999 1.00 0.00 O ATOM 164 CB ARG A 98 8.351 8.783 -15.398 1.00 0.00 C ATOM 165 CG ARG A 98 9.885 8.696 -15.257 1.00 0.00 C ATOM 166 CD ARG A 98 10.576 8.466 -16.612 1.00 0.00 C ATOM 167 NE ARG A 98 12.047 8.513 -16.503 1.00 0.00 N ATOM 168 CZ ARG A 98 12.904 8.539 -17.532 1.00 0.00 C ATOM 169 NH1 ARG A 98 12.477 8.502 -18.788 1.00 0.00 N ATOM 170 NH2 ARG A 98 14.199 8.616 -17.288 1.00 0.00 N ATOM 0 H ARG A 98 5.920 9.149 -15.367 1.00 0.00 H new ATOM 0 HA ARG A 98 7.779 8.272 -13.374 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.986 7.843 -15.811 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.112 9.563 -16.121 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.261 9.616 -14.810 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.141 7.884 -14.577 1.00 0.00 H new ATOM 0 HD2 ARG A 98 10.274 7.498 -17.012 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.242 9.223 -17.322 1.00 0.00 H new ATOM 0 HE ARG A 98 12.445 8.527 -15.564 1.00 0.00 H new ATOM 0 HH11 ARG A 98 11.478 8.453 -18.986 1.00 0.00 H new ATOM 0 HH12 ARG A 98 13.148 8.523 -19.556 1.00 0.00 H new ATOM 0 HH21 ARG A 98 14.535 8.655 -16.326 1.00 0.00 H new ATOM 0 HH22 ARG A 98 14.863 8.637 -18.062 1.00 0.00 H new ATOM 184 N LEU A 99 8.764 10.327 -12.306 1.00 0.00 N ATOM 185 CA LEU A 99 9.260 11.516 -11.583 1.00 0.00 C ATOM 186 C LEU A 99 10.731 11.784 -11.931 1.00 0.00 C ATOM 187 O LEU A 99 11.493 10.843 -12.155 1.00 0.00 O ATOM 188 CB LEU A 99 9.042 11.359 -10.029 1.00 0.00 C ATOM 189 CG LEU A 99 9.821 10.229 -9.234 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.303 10.588 -8.941 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.100 9.873 -7.910 1.00 0.00 C ATOM 0 H LEU A 99 9.000 9.443 -11.855 1.00 0.00 H new ATOM 0 HA LEU A 99 8.684 12.384 -11.903 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.294 12.314 -9.567 1.00 0.00 H new ATOM 0 HB3 LEU A 99 7.977 11.197 -9.865 1.00 0.00 H new ATOM 0 HG LEU A 99 9.824 9.361 -9.893 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.774 9.771 -8.395 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.831 10.749 -9.881 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.345 11.497 -8.341 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.659 9.096 -7.389 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.038 10.760 -7.280 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.095 9.512 -8.129 1.00 0.00 H new ATOM 203 N HIS A 100 11.098 13.075 -12.022 1.00 0.00 N ATOM 204 CA HIS A 100 12.500 13.531 -12.022 1.00 0.00 C ATOM 205 C HIS A 100 12.569 14.911 -11.342 1.00 0.00 C ATOM 206 O HIS A 100 12.263 15.929 -11.958 1.00 0.00 O ATOM 207 CB HIS A 100 13.091 13.604 -13.465 1.00 0.00 C ATOM 208 CG HIS A 100 13.603 12.293 -14.001 1.00 0.00 C ATOM 209 ND1 HIS A 100 14.828 11.770 -13.662 1.00 0.00 N ATOM 210 CD2 HIS A 100 13.046 11.401 -14.862 1.00 0.00 C ATOM 211 CE1 HIS A 100 14.977 10.608 -14.302 1.00 0.00 C ATOM 212 NE2 HIS A 100 13.924 10.340 -15.046 1.00 0.00 N ATOM 0 H HIS A 100 10.425 13.837 -12.098 1.00 0.00 H new ATOM 0 HA HIS A 100 13.102 12.808 -11.471 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.322 13.982 -14.139 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.906 14.328 -13.473 1.00 0.00 H new ATOM 0 HD1 HIS A 100 15.506 12.196 -13.030 1.00 0.00 H new ATOM 0 HD2 HIS A 100 12.077 11.501 -15.328 1.00 0.00 H new ATOM 0 HE1 HIS A 100 15.846 9.972 -14.220 1.00 0.00 H new ATOM 220 N LEU A 101 12.895 14.892 -10.044 1.00 0.00 N ATOM 221 CA LEU A 101 13.228 16.088 -9.234 1.00 0.00 C ATOM 222 C LEU A 101 13.771 15.559 -7.890 1.00 0.00 C ATOM 223 O LEU A 101 13.397 14.462 -7.482 1.00 0.00 O ATOM 224 CB LEU A 101 11.967 17.016 -9.044 1.00 0.00 C ATOM 225 CG LEU A 101 12.192 18.493 -8.562 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.399 18.607 -7.035 1.00 0.00 C ATOM 227 CD2 LEU A 101 13.331 19.182 -9.350 1.00 0.00 C ATOM 0 H LEU A 101 12.938 14.026 -9.507 1.00 0.00 H new ATOM 0 HA LEU A 101 13.974 16.711 -9.728 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.437 17.055 -9.996 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.303 16.531 -8.329 1.00 0.00 H new ATOM 0 HG LEU A 101 11.268 19.029 -8.780 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.549 19.652 -6.765 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.520 18.222 -6.519 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.274 18.027 -6.742 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.458 20.203 -8.989 1.00 0.00 H new ATOM 0 HD22 LEU A 101 14.259 18.629 -9.207 1.00 0.00 H new ATOM 0 HD23 LEU A 101 13.080 19.201 -10.411 1.00 0.00 H new ATOM 239 N PHE A 102 14.643 16.308 -7.218 1.00 0.00 N ATOM 240 CA PHE A 102 15.148 15.930 -5.885 1.00 0.00 C ATOM 241 C PHE A 102 15.162 17.179 -5.000 1.00 0.00 C ATOM 242 O PHE A 102 15.871 18.132 -5.297 1.00 0.00 O ATOM 243 CB PHE A 102 16.568 15.317 -5.992 1.00 0.00 C ATOM 244 CG PHE A 102 17.022 14.584 -4.727 1.00 0.00 C ATOM 245 CD1 PHE A 102 16.806 13.211 -4.584 1.00 0.00 C ATOM 246 CD2 PHE A 102 17.648 15.261 -3.679 1.00 0.00 C ATOM 247 CE1 PHE A 102 17.207 12.542 -3.441 1.00 0.00 C ATOM 248 CE2 PHE A 102 18.042 14.587 -2.535 1.00 0.00 C ATOM 249 CZ PHE A 102 17.827 13.232 -2.419 1.00 0.00 C ATOM 0 H PHE A 102 15.021 17.187 -7.571 1.00 0.00 H new ATOM 0 HA PHE A 102 14.498 15.174 -5.444 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.591 14.622 -6.831 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.280 16.111 -6.216 1.00 0.00 H new ATOM 0 HD1 PHE A 102 16.319 12.664 -5.377 1.00 0.00 H new ATOM 0 HD2 PHE A 102 17.827 16.323 -3.761 1.00 0.00 H new ATOM 0 HE1 PHE A 102 17.035 11.480 -3.349 1.00 0.00 H new ATOM 0 HE2 PHE A 102 18.520 15.127 -1.731 1.00 0.00 H new ATOM 0 HZ PHE A 102 18.143 12.709 -1.529 1.00 0.00 H new ATOM 259 N CYS A 103 14.352 17.175 -3.938 1.00 0.00 N ATOM 260 CA CYS A 103 14.285 18.293 -2.989 1.00 0.00 C ATOM 261 C CYS A 103 15.483 18.227 -2.029 1.00 0.00 C ATOM 262 O CYS A 103 15.803 17.147 -1.527 1.00 0.00 O ATOM 263 CB CYS A 103 12.980 18.232 -2.184 1.00 0.00 C ATOM 264 SG CYS A 103 12.521 19.802 -1.428 1.00 0.00 S ATOM 0 H CYS A 103 13.727 16.402 -3.711 1.00 0.00 H new ATOM 0 HA CYS A 103 14.313 19.229 -3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.173 17.905 -2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.080 17.478 -1.403 1.00 0.00 H new ATOM 0 HG CYS A 103 11.653 19.591 -0.483 1.00 0.00 H new ATOM 270 N GLU A 104 16.141 19.373 -1.786 1.00 0.00 N ATOM 271 CA GLU A 104 17.273 19.460 -0.842 1.00 0.00 C ATOM 272 C GLU A 104 16.780 19.474 0.614 1.00 0.00 C ATOM 273 O GLU A 104 17.388 18.839 1.485 1.00 0.00 O ATOM 274 CB GLU A 104 18.139 20.712 -1.151 1.00 0.00 C ATOM 275 CG GLU A 104 18.689 20.769 -2.592 1.00 0.00 C ATOM 276 CD GLU A 104 19.597 19.580 -2.947 1.00 0.00 C ATOM 277 OE1 GLU A 104 20.815 19.648 -2.677 1.00 0.00 O ATOM 278 OE2 GLU A 104 19.091 18.558 -3.469 1.00 0.00 O ATOM 0 H GLU A 104 15.907 20.260 -2.233 1.00 0.00 H new ATOM 0 HA GLU A 104 17.894 18.573 -0.970 1.00 0.00 H new ATOM 0 HB2 GLU A 104 17.542 21.605 -0.968 1.00 0.00 H new ATOM 0 HB3 GLU A 104 18.977 20.740 -0.454 1.00 0.00 H new ATOM 0 HG2 GLU A 104 17.853 20.800 -3.291 1.00 0.00 H new ATOM 0 HG3 GLU A 104 19.248 21.695 -2.723 1.00 0.00 H new ATOM 285 N LYS A 105 15.671 20.201 0.873 1.00 0.00 N ATOM 286 CA LYS A 105 15.088 20.315 2.231 1.00 0.00 C ATOM 287 C LYS A 105 14.351 19.011 2.636 1.00 0.00 C ATOM 288 O LYS A 105 14.456 18.553 3.780 1.00 0.00 O ATOM 289 CB LYS A 105 14.114 21.533 2.326 1.00 0.00 C ATOM 290 CG LYS A 105 12.889 21.480 1.374 1.00 0.00 C ATOM 291 CD LYS A 105 11.772 22.492 1.734 1.00 0.00 C ATOM 292 CE LYS A 105 11.179 22.265 3.140 1.00 0.00 C ATOM 293 NZ LYS A 105 10.657 20.885 3.325 1.00 0.00 N ATOM 0 H LYS A 105 15.160 20.719 0.159 1.00 0.00 H new ATOM 0 HA LYS A 105 15.912 20.476 2.926 1.00 0.00 H new ATOM 0 HB2 LYS A 105 13.753 21.609 3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 105 14.676 22.443 2.118 1.00 0.00 H new ATOM 0 HG2 LYS A 105 13.224 21.671 0.355 1.00 0.00 H new ATOM 0 HG3 LYS A 105 12.472 20.473 1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 105 12.174 23.504 1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 105 10.974 22.422 0.994 1.00 0.00 H new ATOM 0 HE2 LYS A 105 11.945 22.463 3.890 1.00 0.00 H new ATOM 0 HE3 LYS A 105 10.374 22.980 3.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 9.726 20.925 3.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 10.564 20.422 2.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 11.316 20.341 3.919 1.00 0.00 H new ATOM 307 N ASP A 106 13.599 18.441 1.673 1.00 0.00 N ATOM 308 CA ASP A 106 12.807 17.203 1.864 1.00 0.00 C ATOM 309 C ASP A 106 13.696 15.955 1.730 1.00 0.00 C ATOM 310 O ASP A 106 13.362 14.899 2.277 1.00 0.00 O ATOM 311 CB ASP A 106 11.631 17.168 0.835 1.00 0.00 C ATOM 312 CG ASP A 106 10.395 17.973 1.274 1.00 0.00 C ATOM 313 OD1 ASP A 106 9.471 17.395 1.884 1.00 0.00 O ATOM 314 OD2 ASP A 106 10.346 19.198 1.018 1.00 0.00 O ATOM 0 H ASP A 106 13.522 18.828 0.732 1.00 0.00 H new ATOM 0 HA ASP A 106 12.392 17.201 2.872 1.00 0.00 H new ATOM 0 HB2 ASP A 106 11.985 17.556 -0.120 1.00 0.00 H new ATOM 0 HB3 ASP A 106 11.337 16.132 0.669 1.00 0.00 H new ATOM 319 N GLY A 107 14.819 16.085 0.983 1.00 0.00 N ATOM 320 CA GLY A 107 15.795 14.996 0.807 1.00 0.00 C ATOM 321 C GLY A 107 15.236 13.778 0.070 1.00 0.00 C ATOM 322 O GLY A 107 15.731 12.660 0.242 1.00 0.00 O ATOM 0 H GLY A 107 15.067 16.943 0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.656 15.378 0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.156 14.682 1.787 1.00 0.00 H new ATOM 326 N LYS A 108 14.197 13.996 -0.756 1.00 0.00 N ATOM 327 CA LYS A 108 13.472 12.911 -1.451 1.00 0.00 C ATOM 328 C LYS A 108 13.289 13.246 -2.937 1.00 0.00 C ATOM 329 O LYS A 108 13.259 14.425 -3.319 1.00 0.00 O ATOM 330 CB LYS A 108 12.081 12.666 -0.793 1.00 0.00 C ATOM 331 CG LYS A 108 12.139 12.179 0.677 1.00 0.00 C ATOM 332 CD LYS A 108 10.747 11.879 1.282 1.00 0.00 C ATOM 333 CE LYS A 108 9.980 10.783 0.514 1.00 0.00 C ATOM 334 NZ LYS A 108 8.684 10.460 1.153 1.00 0.00 N ATOM 0 H LYS A 108 13.835 14.927 -0.962 1.00 0.00 H new ATOM 0 HA LYS A 108 14.068 12.003 -1.364 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.507 13.592 -0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.539 11.929 -1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.751 11.279 0.729 1.00 0.00 H new ATOM 0 HG3 LYS A 108 12.635 12.937 1.284 1.00 0.00 H new ATOM 0 HD2 LYS A 108 10.867 11.571 2.321 1.00 0.00 H new ATOM 0 HD3 LYS A 108 10.154 12.794 1.287 1.00 0.00 H new ATOM 0 HE2 LYS A 108 9.807 11.112 -0.511 1.00 0.00 H new ATOM 0 HE3 LYS A 108 10.592 9.883 0.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 8.202 9.719 0.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 8.850 10.121 2.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 8.089 11.312 1.181 1.00 0.00 H new ATOM 348 N ALA A 109 13.161 12.189 -3.753 1.00 0.00 N ATOM 349 CA ALA A 109 12.934 12.296 -5.198 1.00 0.00 C ATOM 350 C ALA A 109 11.457 12.644 -5.494 1.00 0.00 C ATOM 351 O ALA A 109 10.570 11.794 -5.367 1.00 0.00 O ATOM 352 CB ALA A 109 13.362 10.987 -5.891 1.00 0.00 C ATOM 0 H ALA A 109 13.213 11.226 -3.422 1.00 0.00 H new ATOM 0 HA ALA A 109 13.542 13.107 -5.599 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.192 11.071 -6.964 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.421 10.806 -5.705 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.777 10.157 -5.495 1.00 0.00 H new ATOM 358 N LEU A 110 11.213 13.918 -5.837 1.00 0.00 N ATOM 359 CA LEU A 110 9.886 14.431 -6.219 1.00 0.00 C ATOM 360 C LEU A 110 9.708 14.406 -7.747 1.00 0.00 C ATOM 361 O LEU A 110 10.583 13.946 -8.483 1.00 0.00 O ATOM 362 CB LEU A 110 9.711 15.882 -5.688 1.00 0.00 C ATOM 363 CG LEU A 110 9.829 16.079 -4.138 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.631 17.563 -3.750 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.833 15.161 -3.379 1.00 0.00 C ATOM 0 H LEU A 110 11.941 14.632 -5.857 1.00 0.00 H new ATOM 0 HA LEU A 110 9.126 13.788 -5.775 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.457 16.514 -6.170 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.733 16.245 -6.005 1.00 0.00 H new ATOM 0 HG LEU A 110 10.837 15.790 -3.840 1.00 0.00 H new ATOM 0 HD11 LEU A 110 9.718 17.671 -2.669 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.393 18.171 -4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.643 17.894 -4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.938 15.319 -2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.814 15.400 -3.683 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.047 14.119 -3.614 1.00 0.00 H new ATOM 377 N CYS A 111 8.551 14.895 -8.217 1.00 0.00 N ATOM 378 CA CYS A 111 8.294 15.152 -9.645 1.00 0.00 C ATOM 379 C CYS A 111 8.178 16.671 -9.853 1.00 0.00 C ATOM 380 O CYS A 111 7.958 17.403 -8.874 1.00 0.00 O ATOM 381 CB CYS A 111 6.984 14.472 -10.103 1.00 0.00 C ATOM 382 SG CYS A 111 5.485 15.432 -9.711 1.00 0.00 S ATOM 0 H CYS A 111 7.761 15.125 -7.614 1.00 0.00 H new ATOM 0 HA CYS A 111 9.115 14.743 -10.234 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.028 14.307 -11.180 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.910 13.491 -9.633 1.00 0.00 H new ATOM 0 HG CYS A 111 5.253 15.371 -8.433 1.00 0.00 H new ATOM 387 N TRP A 112 8.304 17.133 -11.121 1.00 0.00 N ATOM 388 CA TRP A 112 8.141 18.565 -11.490 1.00 0.00 C ATOM 389 C TRP A 112 6.793 19.159 -10.983 1.00 0.00 C ATOM 390 O TRP A 112 6.751 20.299 -10.498 1.00 0.00 O ATOM 391 CB TRP A 112 8.264 18.740 -13.031 1.00 0.00 C ATOM 392 CG TRP A 112 8.079 20.176 -13.505 1.00 0.00 C ATOM 393 CD1 TRP A 112 8.995 21.188 -13.446 1.00 0.00 C ATOM 394 CD2 TRP A 112 6.890 20.757 -14.078 1.00 0.00 C ATOM 395 NE1 TRP A 112 8.453 22.346 -13.954 1.00 0.00 N ATOM 396 CE2 TRP A 112 7.168 22.107 -14.348 1.00 0.00 C ATOM 397 CE3 TRP A 112 5.624 20.254 -14.390 1.00 0.00 C ATOM 398 CZ2 TRP A 112 6.227 22.967 -14.908 1.00 0.00 C ATOM 399 CZ3 TRP A 112 4.684 21.103 -14.946 1.00 0.00 C ATOM 400 CH2 TRP A 112 4.993 22.447 -15.207 1.00 0.00 C ATOM 0 H TRP A 112 8.520 16.529 -11.914 1.00 0.00 H new ATOM 0 HA TRP A 112 8.940 19.119 -10.997 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.244 18.386 -13.350 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.522 18.108 -13.519 1.00 0.00 H new ATOM 0 HD1 TRP A 112 9.998 21.093 -13.057 1.00 0.00 H new ATOM 0 HE1 TRP A 112 8.935 23.242 -14.025 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.383 19.218 -14.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 6.460 24.004 -15.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 3.700 20.727 -15.182 1.00 0.00 H new ATOM 0 HH2 TRP A 112 4.244 23.085 -15.652 1.00 0.00 H new ATOM 411 N VAL A 113 5.712 18.362 -11.089 1.00 0.00 N ATOM 412 CA VAL A 113 4.345 18.769 -10.675 1.00 0.00 C ATOM 413 C VAL A 113 4.293 19.110 -9.159 1.00 0.00 C ATOM 414 O VAL A 113 3.723 20.129 -8.757 1.00 0.00 O ATOM 415 CB VAL A 113 3.297 17.648 -11.030 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.853 18.064 -10.641 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.381 17.284 -12.535 1.00 0.00 C ATOM 0 H VAL A 113 5.757 17.415 -11.464 1.00 0.00 H new ATOM 0 HA VAL A 113 4.084 19.671 -11.229 1.00 0.00 H new ATOM 0 HB VAL A 113 3.547 16.764 -10.443 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.161 17.264 -10.902 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.804 18.250 -9.568 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.578 18.971 -11.179 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.650 16.508 -12.763 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.170 18.169 -13.136 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.382 16.919 -12.766 1.00 0.00 H new ATOM 427 N CYS A 114 4.922 18.264 -8.329 1.00 0.00 N ATOM 428 CA CYS A 114 4.996 18.489 -6.862 1.00 0.00 C ATOM 429 C CYS A 114 6.092 19.513 -6.495 1.00 0.00 C ATOM 430 O CYS A 114 6.059 20.092 -5.404 1.00 0.00 O ATOM 431 CB CYS A 114 5.220 17.155 -6.116 1.00 0.00 C ATOM 432 SG CYS A 114 3.848 15.971 -6.305 1.00 0.00 S ATOM 0 H CYS A 114 5.390 17.414 -8.642 1.00 0.00 H new ATOM 0 HA CYS A 114 4.040 18.907 -6.545 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.138 16.695 -6.481 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.366 17.362 -5.056 1.00 0.00 H new ATOM 0 HG CYS A 114 4.311 14.836 -6.739 1.00 0.00 H new ATOM 437 N ALA A 115 7.050 19.734 -7.416 1.00 0.00 N ATOM 438 CA ALA A 115 8.175 20.662 -7.208 1.00 0.00 C ATOM 439 C ALA A 115 7.698 22.116 -7.233 1.00 0.00 C ATOM 440 O ALA A 115 7.934 22.885 -6.288 1.00 0.00 O ATOM 441 CB ALA A 115 9.237 20.444 -8.285 1.00 0.00 C ATOM 0 H ALA A 115 7.064 19.273 -8.326 1.00 0.00 H new ATOM 0 HA ALA A 115 8.607 20.460 -6.228 1.00 0.00 H new ATOM 0 HB1 ALA A 115 10.065 21.134 -8.124 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.603 19.419 -8.233 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.801 20.624 -9.268 1.00 0.00 H new ATOM 447 N GLN A 116 6.998 22.462 -8.326 1.00 0.00 N ATOM 448 CA GLN A 116 6.459 23.814 -8.555 1.00 0.00 C ATOM 449 C GLN A 116 5.204 24.073 -7.685 1.00 0.00 C ATOM 450 O GLN A 116 4.770 25.220 -7.546 1.00 0.00 O ATOM 451 CB GLN A 116 6.143 24.017 -10.063 1.00 0.00 C ATOM 452 CG GLN A 116 7.331 23.757 -11.024 1.00 0.00 C ATOM 453 CD GLN A 116 8.526 24.732 -10.903 1.00 0.00 C ATOM 454 OE1 GLN A 116 8.831 25.274 -9.839 1.00 0.00 O ATOM 455 NE2 GLN A 116 9.223 24.967 -12.007 1.00 0.00 N ATOM 0 H GLN A 116 6.789 21.808 -9.080 1.00 0.00 H new ATOM 0 HA GLN A 116 7.217 24.539 -8.259 1.00 0.00 H new ATOM 0 HB2 GLN A 116 5.321 23.356 -10.338 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.793 25.039 -10.211 1.00 0.00 H new ATOM 0 HG2 GLN A 116 7.695 22.744 -10.854 1.00 0.00 H new ATOM 0 HG3 GLN A 116 6.959 23.794 -12.048 1.00 0.00 H new ATOM 0 HE21 GLN A 116 8.961 24.513 -12.882 1.00 0.00 H new ATOM 0 HE22 GLN A 116 10.021 25.602 -11.981 1.00 0.00 H new ATOM 464 N SER A 117 4.626 22.986 -7.116 1.00 0.00 N ATOM 465 CA SER A 117 3.508 23.062 -6.163 1.00 0.00 C ATOM 466 C SER A 117 3.997 23.735 -4.862 1.00 0.00 C ATOM 467 O SER A 117 4.822 23.158 -4.139 1.00 0.00 O ATOM 468 CB SER A 117 2.965 21.633 -5.884 1.00 0.00 C ATOM 469 OG SER A 117 1.786 21.643 -5.093 1.00 0.00 O ATOM 0 H SER A 117 4.929 22.032 -7.311 1.00 0.00 H new ATOM 0 HA SER A 117 2.697 23.659 -6.580 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.759 21.135 -6.831 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.733 21.049 -5.378 1.00 0.00 H new ATOM 0 HG SER A 117 1.483 20.723 -4.946 1.00 0.00 H new ATOM 591 N ALA A 124 15.017 25.232 -2.375 1.00 0.00 N ATOM 592 CA ALA A 124 16.115 24.264 -2.296 1.00 0.00 C ATOM 593 C ALA A 124 15.705 22.931 -2.951 1.00 0.00 C ATOM 594 O ALA A 124 15.066 22.083 -2.321 1.00 0.00 O ATOM 595 CB ALA A 124 16.547 24.067 -0.825 1.00 0.00 C ATOM 0 HA ALA A 124 16.972 24.651 -2.847 1.00 0.00 H new ATOM 0 HB1 ALA A 124 17.363 23.346 -0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 124 16.881 25.019 -0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 124 15.702 23.697 -0.244 1.00 0.00 H new ATOM 601 N MET A 125 16.037 22.794 -4.243 1.00 0.00 N ATOM 602 CA MET A 125 15.805 21.575 -5.029 1.00 0.00 C ATOM 603 C MET A 125 16.736 21.561 -6.254 1.00 0.00 C ATOM 604 O MET A 125 17.135 22.618 -6.759 1.00 0.00 O ATOM 605 CB MET A 125 14.325 21.465 -5.485 1.00 0.00 C ATOM 606 CG MET A 125 13.817 22.631 -6.351 1.00 0.00 C ATOM 607 SD MET A 125 12.125 22.384 -6.928 1.00 0.00 S ATOM 608 CE MET A 125 11.264 22.066 -5.388 1.00 0.00 C ATOM 0 H MET A 125 16.481 23.539 -4.779 1.00 0.00 H new ATOM 0 HA MET A 125 16.023 20.716 -4.394 1.00 0.00 H new ATOM 0 HB2 MET A 125 14.202 20.538 -6.045 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.694 21.389 -4.600 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.869 23.555 -5.775 1.00 0.00 H new ATOM 0 HG3 MET A 125 14.476 22.753 -7.211 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.229 22.396 -5.475 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.287 20.998 -5.172 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.752 22.611 -4.579 1.00 0.00 H new ATOM 618 N VAL A 126 17.087 20.354 -6.704 1.00 0.00 N ATOM 619 CA VAL A 126 17.912 20.120 -7.906 1.00 0.00 C ATOM 620 C VAL A 126 17.159 19.158 -8.868 1.00 0.00 C ATOM 621 O VAL A 126 16.473 18.237 -8.398 1.00 0.00 O ATOM 622 CB VAL A 126 19.323 19.522 -7.515 1.00 0.00 C ATOM 623 CG1 VAL A 126 20.124 20.502 -6.611 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.180 18.135 -6.828 1.00 0.00 C ATOM 0 H VAL A 126 16.804 19.492 -6.239 1.00 0.00 H new ATOM 0 HA VAL A 126 18.083 21.072 -8.409 1.00 0.00 H new ATOM 0 HB VAL A 126 19.882 19.384 -8.440 1.00 0.00 H new ATOM 0 HG11 VAL A 126 21.089 20.060 -6.361 1.00 0.00 H new ATOM 0 HG12 VAL A 126 20.282 21.441 -7.142 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.564 20.693 -5.696 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.168 17.752 -6.572 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.585 18.238 -5.921 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.687 17.441 -7.509 1.00 0.00 H new ATOM 634 N PRO A 127 17.237 19.362 -10.224 1.00 0.00 N ATOM 635 CA PRO A 127 16.602 18.441 -11.195 1.00 0.00 C ATOM 636 C PRO A 127 17.374 17.104 -11.316 1.00 0.00 C ATOM 637 O PRO A 127 18.593 17.100 -11.531 1.00 0.00 O ATOM 638 CB PRO A 127 16.634 19.247 -12.523 1.00 0.00 C ATOM 639 CG PRO A 127 17.827 20.151 -12.388 1.00 0.00 C ATOM 640 CD PRO A 127 17.911 20.506 -10.911 1.00 0.00 C ATOM 0 HA PRO A 127 15.595 18.146 -10.900 1.00 0.00 H new ATOM 0 HB2 PRO A 127 16.732 18.587 -13.385 1.00 0.00 H new ATOM 0 HB3 PRO A 127 15.717 19.819 -12.662 1.00 0.00 H new ATOM 0 HG2 PRO A 127 18.736 19.652 -12.723 1.00 0.00 H new ATOM 0 HG3 PRO A 127 17.711 21.046 -13.000 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.945 20.614 -10.585 1.00 0.00 H new ATOM 0 HD3 PRO A 127 17.410 21.450 -10.699 1.00 0.00 H new ATOM 648 N LEU A 128 16.667 15.972 -11.130 1.00 0.00 N ATOM 649 CA LEU A 128 17.238 14.637 -11.376 1.00 0.00 C ATOM 650 C LEU A 128 17.384 14.417 -12.884 1.00 0.00 C ATOM 651 O LEU A 128 16.414 14.087 -13.562 1.00 0.00 O ATOM 652 CB LEU A 128 16.389 13.505 -10.724 1.00 0.00 C ATOM 653 CG LEU A 128 16.517 13.357 -9.176 1.00 0.00 C ATOM 654 CD1 LEU A 128 15.587 12.247 -8.640 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.991 13.107 -8.750 1.00 0.00 C ATOM 0 H LEU A 128 15.699 15.958 -10.810 1.00 0.00 H new ATOM 0 HA LEU A 128 18.221 14.594 -10.907 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.341 13.679 -10.967 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.670 12.557 -11.184 1.00 0.00 H new ATOM 0 HG LEU A 128 16.200 14.300 -8.730 1.00 0.00 H new ATOM 0 HD11 LEU A 128 15.700 12.169 -7.559 1.00 0.00 H new ATOM 0 HD12 LEU A 128 14.552 12.492 -8.880 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.852 11.296 -9.102 1.00 0.00 H new ATOM 0 HD21 LEU A 128 18.045 13.009 -7.666 1.00 0.00 H new ATOM 0 HD22 LEU A 128 18.354 12.191 -9.216 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.609 13.946 -9.069 1.00 0.00 H new