USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 Single : A 15 TYR OH : rot 174:sc= -1.77 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.244 X(o=-0.24,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= -2.46! (180deg=-2.52!) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.237 USER MOD Single : A 23 MET CE :methyl -110:sc= -6.47! (180deg=-13.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -1.5 X(o=-1.5,f=-1.4) USER MOD Single : A 39 ASN : amide:sc= -0.444 K(o=-0.44,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 0.968 -1.209 -2.147 1.00 0.00 N ATOM 93 CA GLY A 12 1.181 -0.462 -3.376 1.00 0.00 C ATOM 94 C GLY A 12 -0.092 -0.319 -4.192 1.00 0.00 C ATOM 95 O GLY A 12 -0.042 -0.097 -5.401 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.568 0.528 -3.134 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.940 -0.963 -3.976 1.00 0.00 H new ATOM 99 N ARG A 13 -1.233 -0.469 -3.526 1.00 0.00 N ATOM 100 CA ARG A 13 -2.530 -0.385 -4.175 1.00 0.00 C ATOM 101 C ARG A 13 -3.644 -0.304 -3.138 1.00 0.00 C ATOM 102 O ARG A 13 -3.436 -0.634 -1.973 1.00 0.00 O ATOM 103 CB ARG A 13 -2.727 -1.636 -5.013 1.00 0.00 C ATOM 104 CG ARG A 13 -3.765 -2.559 -4.423 1.00 0.00 C ATOM 105 CD ARG A 13 -3.731 -3.936 -5.063 1.00 0.00 C ATOM 106 NE ARG A 13 -3.918 -3.870 -6.510 1.00 0.00 N ATOM 107 CZ ARG A 13 -3.575 -4.846 -7.349 1.00 0.00 C ATOM 108 NH1 ARG A 13 -3.020 -5.961 -6.888 1.00 0.00 N ATOM 109 NH2 ARG A 13 -3.784 -4.707 -8.650 1.00 0.00 N ATOM 0 H ARG A 13 -1.281 -0.652 -2.524 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.565 0.510 -4.796 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.027 -1.352 -6.022 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.779 -2.166 -5.100 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.598 -2.654 -3.350 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.755 -2.122 -4.554 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.777 -4.415 -4.842 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.510 -4.559 -4.624 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.336 -3.026 -6.901 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.855 -6.073 -5.888 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.759 -6.706 -7.534 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.208 -3.852 -9.010 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.521 -5.455 -9.292 1.00 0.00 H new ATOM 123 N ALA A 14 -4.839 0.089 -3.566 1.00 0.00 N ATOM 124 CA ALA A 14 -5.967 0.149 -2.649 1.00 0.00 C ATOM 125 C ALA A 14 -7.280 0.418 -3.380 1.00 0.00 C ATOM 126 O ALA A 14 -7.310 0.520 -4.607 1.00 0.00 O ATOM 127 CB ALA A 14 -5.707 1.182 -1.568 1.00 0.00 C ATOM 0 H ALA A 14 -5.048 0.366 -4.525 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.071 -0.827 -2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.558 1.218 -0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.809 0.910 -1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.567 2.161 -2.026 1.00 0.00 H new ATOM 133 N TYR A 15 -8.367 0.510 -2.618 1.00 0.00 N ATOM 134 CA TYR A 15 -9.688 0.743 -3.189 1.00 0.00 C ATOM 135 C TYR A 15 -10.175 2.159 -2.908 1.00 0.00 C ATOM 136 O TYR A 15 -10.087 2.651 -1.783 1.00 0.00 O ATOM 137 CB TYR A 15 -10.685 -0.274 -2.625 1.00 0.00 C ATOM 138 CG TYR A 15 -12.074 -0.172 -3.219 1.00 0.00 C ATOM 139 CD1 TYR A 15 -12.888 0.923 -2.953 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.572 -1.174 -4.041 1.00 0.00 C ATOM 141 CE1 TYR A 15 -14.158 1.015 -3.490 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.841 -1.088 -4.582 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.629 0.008 -4.304 1.00 0.00 C ATOM 144 OH TYR A 15 -15.894 0.096 -4.839 1.00 0.00 O ATOM 0 H TYR A 15 -8.357 0.426 -1.601 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.614 0.622 -4.270 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -10.300 -1.279 -2.799 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -10.752 -0.141 -1.545 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -12.522 1.715 -2.316 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.958 -2.035 -4.261 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.778 1.872 -3.273 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.213 -1.876 -5.220 1.00 0.00 H new ATOM 0 HH TYR A 15 -16.037 -0.644 -5.465 1.00 0.00 H new ATOM 154 N SER A 16 -10.696 2.805 -3.944 1.00 0.00 N ATOM 155 CA SER A 16 -11.211 4.165 -3.828 1.00 0.00 C ATOM 156 C SER A 16 -12.729 4.179 -3.962 1.00 0.00 C ATOM 157 O SER A 16 -13.275 3.759 -4.983 1.00 0.00 O ATOM 158 CB SER A 16 -10.592 5.064 -4.900 1.00 0.00 C ATOM 159 OG SER A 16 -11.381 6.222 -5.118 1.00 0.00 O ATOM 0 H SER A 16 -10.773 2.406 -4.880 1.00 0.00 H new ATOM 0 HA SER A 16 -10.940 4.546 -2.843 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.587 5.358 -4.596 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.493 4.508 -5.832 1.00 0.00 H new ATOM 0 HG SER A 16 -10.961 6.779 -5.806 1.00 0.00 H new ATOM 165 N GLN A 17 -13.406 4.667 -2.930 1.00 0.00 N ATOM 166 CA GLN A 17 -14.861 4.735 -2.944 1.00 0.00 C ATOM 167 C GLN A 17 -15.350 5.699 -4.019 1.00 0.00 C ATOM 168 O GLN A 17 -16.478 5.588 -4.500 1.00 0.00 O ATOM 169 CB GLN A 17 -15.390 5.162 -1.573 1.00 0.00 C ATOM 170 CG GLN A 17 -15.698 3.994 -0.650 1.00 0.00 C ATOM 171 CD GLN A 17 -15.995 4.434 0.771 1.00 0.00 C ATOM 172 OE1 GLN A 17 -15.510 3.836 1.731 1.00 0.00 O ATOM 173 NE2 GLN A 17 -16.797 5.483 0.910 1.00 0.00 N ATOM 0 H GLN A 17 -12.973 5.020 -2.077 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.243 3.741 -3.174 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.655 5.809 -1.094 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.295 5.755 -1.710 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -16.553 3.442 -1.041 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.851 3.308 -0.644 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -17.176 5.948 0.085 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -17.034 5.824 1.842 1.00 0.00 H new ATOM 182 N ASP A 18 -14.493 6.641 -4.394 1.00 0.00 N ATOM 183 CA ASP A 18 -14.837 7.620 -5.417 1.00 0.00 C ATOM 184 C ASP A 18 -15.138 6.928 -6.744 1.00 0.00 C ATOM 185 O ASP A 18 -16.196 7.135 -7.338 1.00 0.00 O ATOM 186 CB ASP A 18 -13.696 8.622 -5.598 1.00 0.00 C ATOM 187 CG ASP A 18 -14.197 10.044 -5.754 1.00 0.00 C ATOM 188 OD1 ASP A 18 -14.590 10.650 -4.736 1.00 0.00 O ATOM 189 OD2 ASP A 18 -14.197 10.551 -6.897 1.00 0.00 O ATOM 0 H ASP A 18 -13.556 6.747 -4.005 1.00 0.00 H new ATOM 0 HA ASP A 18 -15.730 8.154 -5.092 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.028 8.567 -4.739 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -13.110 8.347 -6.475 1.00 0.00 H new ATOM 194 N LEU A 19 -14.199 6.105 -7.199 1.00 0.00 N ATOM 195 CA LEU A 19 -14.356 5.382 -8.452 1.00 0.00 C ATOM 196 C LEU A 19 -15.212 4.134 -8.262 1.00 0.00 C ATOM 197 O LEU A 19 -15.819 3.636 -9.210 1.00 0.00 O ATOM 198 CB LEU A 19 -12.988 4.997 -9.017 1.00 0.00 C ATOM 199 CG LEU A 19 -12.395 5.998 -10.010 1.00 0.00 C ATOM 200 CD1 LEU A 19 -10.919 5.713 -10.240 1.00 0.00 C ATOM 201 CD2 LEU A 19 -13.158 5.959 -11.325 1.00 0.00 C ATOM 0 H LEU A 19 -13.319 5.923 -6.716 1.00 0.00 H new ATOM 0 HA LEU A 19 -14.862 6.039 -9.159 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.291 4.873 -8.188 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.074 4.028 -9.508 1.00 0.00 H new ATOM 0 HG LEU A 19 -12.489 6.998 -9.587 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -10.515 6.435 -10.949 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.382 5.793 -9.295 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.801 4.706 -10.641 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.723 6.677 -12.020 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.096 4.958 -11.752 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -14.203 6.214 -11.147 1.00 0.00 H new ATOM 213 N GLY A 20 -15.252 3.632 -7.035 1.00 0.00 N ATOM 214 CA GLY A 20 -16.033 2.446 -6.742 1.00 0.00 C ATOM 215 C GLY A 20 -15.390 1.180 -7.276 1.00 0.00 C ATOM 216 O GLY A 20 -16.054 0.360 -7.911 1.00 0.00 O ATOM 0 H GLY A 20 -14.756 4.026 -6.235 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.162 2.357 -5.663 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.028 2.554 -7.174 1.00 0.00 H new ATOM 220 N LYS A 21 -14.095 1.019 -7.017 1.00 0.00 N ATOM 221 CA LYS A 21 -13.365 -0.161 -7.477 1.00 0.00 C ATOM 222 C LYS A 21 -11.910 -0.121 -7.021 1.00 0.00 C ATOM 223 O LYS A 21 -11.348 0.951 -6.797 1.00 0.00 O ATOM 224 CB LYS A 21 -13.428 -0.262 -9.002 1.00 0.00 C ATOM 225 CG LYS A 21 -13.041 1.023 -9.714 1.00 0.00 C ATOM 226 CD LYS A 21 -12.608 0.757 -11.147 1.00 0.00 C ATOM 227 CE LYS A 21 -13.239 1.747 -12.114 1.00 0.00 C ATOM 228 NZ LYS A 21 -12.368 2.933 -12.341 1.00 0.00 N ATOM 0 H LYS A 21 -13.530 1.688 -6.493 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.838 -1.039 -7.038 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.767 -1.063 -9.332 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.439 -0.541 -9.298 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.886 1.711 -9.710 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.230 1.510 -9.172 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.522 0.820 -11.217 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.887 -0.258 -11.430 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.433 1.252 -13.065 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.202 2.074 -11.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.848 3.599 -12.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.175 3.401 -11.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.471 2.628 -12.770 1.00 0.00 H new ATOM 242 N CYS A 22 -11.302 -1.298 -6.887 1.00 0.00 N ATOM 243 CA CYS A 22 -9.910 -1.397 -6.463 1.00 0.00 C ATOM 244 C CYS A 22 -8.981 -0.818 -7.525 1.00 0.00 C ATOM 245 O CYS A 22 -9.324 -0.771 -8.706 1.00 0.00 O ATOM 246 CB CYS A 22 -9.539 -2.854 -6.173 1.00 0.00 C ATOM 247 SG CYS A 22 -9.012 -3.160 -4.454 1.00 0.00 S ATOM 0 H CYS A 22 -11.753 -2.195 -7.066 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.792 -0.818 -5.547 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.397 -3.488 -6.397 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -8.737 -3.154 -6.847 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.722 -4.419 -4.307 1.00 0.00 H new ATOM 252 N MET A 23 -7.806 -0.374 -7.096 1.00 0.00 N ATOM 253 CA MET A 23 -6.829 0.210 -8.009 1.00 0.00 C ATOM 254 C MET A 23 -5.415 0.062 -7.448 1.00 0.00 C ATOM 255 O MET A 23 -5.183 -0.733 -6.538 1.00 0.00 O ATOM 256 CB MET A 23 -7.163 1.686 -8.276 1.00 0.00 C ATOM 257 CG MET A 23 -7.956 2.351 -7.170 1.00 0.00 C ATOM 258 SD MET A 23 -8.756 3.872 -7.709 1.00 0.00 S ATOM 259 CE MET A 23 -9.879 3.235 -8.951 1.00 0.00 C ATOM 0 H MET A 23 -7.506 -0.407 -6.122 1.00 0.00 H new ATOM 0 HA MET A 23 -6.873 -0.326 -8.957 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.234 2.237 -8.424 1.00 0.00 H new ATOM 0 HB3 MET A 23 -7.727 1.757 -9.206 1.00 0.00 H new ATOM 0 HG2 MET A 23 -8.712 1.657 -6.803 1.00 0.00 H new ATOM 0 HG3 MET A 23 -7.292 2.571 -6.334 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.544 3.549 -9.940 1.00 0.00 H new ATOM 0 HE2 MET A 23 -9.895 2.146 -8.903 1.00 0.00 H new ATOM 0 HE3 MET A 23 -10.882 3.621 -8.767 1.00 0.00 H new ATOM 269 N GLU A 24 -4.471 0.820 -8.000 1.00 0.00 N ATOM 270 CA GLU A 24 -3.082 0.752 -7.552 1.00 0.00 C ATOM 271 C GLU A 24 -2.646 2.038 -6.873 1.00 0.00 C ATOM 272 O GLU A 24 -3.167 3.112 -7.154 1.00 0.00 O ATOM 273 CB GLU A 24 -2.148 0.466 -8.726 1.00 0.00 C ATOM 274 CG GLU A 24 -1.933 1.662 -9.628 1.00 0.00 C ATOM 275 CD GLU A 24 -1.912 1.290 -11.098 1.00 0.00 C ATOM 276 OE1 GLU A 24 -3.002 1.151 -11.691 1.00 0.00 O ATOM 277 OE2 GLU A 24 -0.804 1.140 -11.656 1.00 0.00 O ATOM 0 H GLU A 24 -4.641 1.485 -8.754 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.022 -0.061 -6.829 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.184 0.133 -8.341 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.557 -0.355 -9.315 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.724 2.391 -9.453 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.992 2.145 -9.366 1.00 0.00 H new ATOM 284 N CYS A 25 -1.663 1.922 -5.994 1.00 0.00 N ATOM 285 CA CYS A 25 -1.140 3.083 -5.290 1.00 0.00 C ATOM 286 C CYS A 25 -0.060 3.755 -6.120 1.00 0.00 C ATOM 287 O CYS A 25 0.128 4.968 -6.044 1.00 0.00 O ATOM 288 CB CYS A 25 -0.603 2.699 -3.909 1.00 0.00 C ATOM 289 SG CYS A 25 -0.802 4.005 -2.651 1.00 0.00 S ATOM 0 H CYS A 25 -1.213 1.040 -5.751 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.957 3.789 -5.141 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.114 1.799 -3.568 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.455 2.451 -3.997 1.00 0.00 H new ATOM 294 N SER A 26 0.623 2.967 -6.945 1.00 0.00 N ATOM 295 CA SER A 26 1.649 3.510 -7.820 1.00 0.00 C ATOM 296 C SER A 26 1.035 4.594 -8.701 1.00 0.00 C ATOM 297 O SER A 26 1.730 5.477 -9.200 1.00 0.00 O ATOM 298 CB SER A 26 2.258 2.403 -8.685 1.00 0.00 C ATOM 299 OG SER A 26 3.610 2.168 -8.333 1.00 0.00 O ATOM 0 H SER A 26 0.484 1.960 -7.024 1.00 0.00 H new ATOM 0 HA SER A 26 2.445 3.943 -7.214 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.683 1.485 -8.565 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.196 2.683 -9.737 1.00 0.00 H new ATOM 0 HG SER A 26 3.976 1.456 -8.898 1.00 0.00 H new ATOM 305 N VAL A 27 -0.288 4.518 -8.869 1.00 0.00 N ATOM 306 CA VAL A 27 -1.019 5.490 -9.670 1.00 0.00 C ATOM 307 C VAL A 27 -1.051 6.848 -8.973 1.00 0.00 C ATOM 308 O VAL A 27 -1.166 7.889 -9.620 1.00 0.00 O ATOM 309 CB VAL A 27 -2.462 5.004 -9.952 1.00 0.00 C ATOM 310 CG1 VAL A 27 -3.451 6.164 -10.005 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.510 4.205 -11.244 1.00 0.00 C ATOM 0 H VAL A 27 -0.872 3.789 -8.458 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.499 5.596 -10.622 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.758 4.358 -9.125 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.451 5.780 -10.205 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.448 6.689 -9.050 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.161 6.853 -10.798 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.531 3.871 -11.427 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.179 4.832 -12.072 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.854 3.338 -11.160 1.00 0.00 H new ATOM 321 N CYS A 28 -0.954 6.824 -7.650 1.00 0.00 N ATOM 322 CA CYS A 28 -0.974 8.048 -6.854 1.00 0.00 C ATOM 323 C CYS A 28 0.143 8.995 -7.279 1.00 0.00 C ATOM 324 O CYS A 28 -0.080 10.193 -7.456 1.00 0.00 O ATOM 325 CB CYS A 28 -0.843 7.717 -5.366 1.00 0.00 C ATOM 326 SG CYS A 28 -1.997 8.634 -4.294 1.00 0.00 S ATOM 0 H CYS A 28 -0.860 5.968 -7.103 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.929 8.546 -7.025 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.006 6.648 -5.227 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.178 7.928 -5.047 1.00 0.00 H new ATOM 331 N LYS A 29 1.345 8.451 -7.440 1.00 0.00 N ATOM 332 CA LYS A 29 2.496 9.249 -7.843 1.00 0.00 C ATOM 333 C LYS A 29 2.352 9.718 -9.289 1.00 0.00 C ATOM 334 O LYS A 29 2.845 10.783 -9.658 1.00 0.00 O ATOM 335 CB LYS A 29 3.787 8.441 -7.678 1.00 0.00 C ATOM 336 CG LYS A 29 4.750 9.037 -6.663 1.00 0.00 C ATOM 337 CD LYS A 29 5.425 7.959 -5.831 1.00 0.00 C ATOM 338 CE LYS A 29 6.372 8.559 -4.803 1.00 0.00 C ATOM 339 NZ LYS A 29 5.665 8.929 -3.545 1.00 0.00 N ATOM 0 H LYS A 29 1.547 7.461 -7.298 1.00 0.00 H new ATOM 0 HA LYS A 29 2.543 10.127 -7.199 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.534 7.425 -7.374 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.288 8.370 -8.644 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.508 9.625 -7.181 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.211 9.720 -6.006 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.667 7.361 -5.324 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.977 7.285 -6.486 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.163 7.844 -4.578 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.851 9.443 -5.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.345 9.334 -2.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.926 9.630 -3.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.229 8.081 -3.130 1.00 0.00 H new ATOM 353 N ASN A 30 1.673 8.914 -10.101 1.00 0.00 N ATOM 354 CA ASN A 30 1.464 9.247 -11.505 1.00 0.00 C ATOM 355 C ASN A 30 0.734 10.580 -11.646 1.00 0.00 C ATOM 356 O ASN A 30 1.341 11.599 -11.976 1.00 0.00 O ATOM 357 CB ASN A 30 0.669 8.137 -12.198 1.00 0.00 C ATOM 358 CG ASN A 30 1.485 7.410 -13.249 1.00 0.00 C ATOM 359 OD1 ASN A 30 1.781 7.959 -14.311 1.00 0.00 O ATOM 360 ND2 ASN A 30 1.854 6.168 -12.958 1.00 0.00 N ATOM 0 H ASN A 30 1.259 8.028 -9.811 1.00 0.00 H new ATOM 0 HA ASN A 30 2.440 9.338 -11.982 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.323 7.422 -11.452 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.218 8.566 -12.664 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.405 5.630 -13.627 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.587 5.752 -12.066 1.00 0.00 H new ATOM 367 N SER A 31 -0.570 10.565 -11.394 1.00 0.00 N ATOM 368 CA SER A 31 -1.383 11.771 -11.491 1.00 0.00 C ATOM 369 C SER A 31 -2.822 11.489 -11.070 1.00 0.00 C ATOM 370 O SER A 31 -3.767 11.820 -11.786 1.00 0.00 O ATOM 371 CB SER A 31 -1.351 12.318 -12.920 1.00 0.00 C ATOM 372 OG SER A 31 -1.328 13.736 -12.922 1.00 0.00 O ATOM 0 H SER A 31 -1.087 9.729 -11.121 1.00 0.00 H new ATOM 0 HA SER A 31 -0.967 12.519 -10.816 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.472 11.936 -13.440 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.224 11.964 -13.468 1.00 0.00 H new ATOM 0 HG SER A 31 -1.306 14.062 -13.846 1.00 0.00 H new ATOM 378 N GLU A 32 -2.978 10.876 -9.902 1.00 0.00 N ATOM 379 CA GLU A 32 -4.299 10.548 -9.382 1.00 0.00 C ATOM 380 C GLU A 32 -4.252 10.335 -7.872 1.00 0.00 C ATOM 381 O GLU A 32 -4.234 9.200 -7.395 1.00 0.00 O ATOM 382 CB GLU A 32 -4.847 9.295 -10.069 1.00 0.00 C ATOM 383 CG GLU A 32 -6.361 9.176 -10.001 1.00 0.00 C ATOM 384 CD GLU A 32 -7.066 10.348 -10.656 1.00 0.00 C ATOM 385 OE1 GLU A 32 -6.553 10.855 -11.676 1.00 0.00 O ATOM 386 OE2 GLU A 32 -8.131 10.758 -10.150 1.00 0.00 O ATOM 0 H GLU A 32 -2.205 10.596 -9.298 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.962 11.387 -9.593 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.538 9.299 -11.114 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.401 8.414 -9.608 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.672 8.251 -10.487 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -6.670 9.107 -8.958 1.00 0.00 H new ATOM 393 N LYS A 33 -4.233 11.435 -7.124 1.00 0.00 N ATOM 394 CA LYS A 33 -4.191 11.367 -5.668 1.00 0.00 C ATOM 395 C LYS A 33 -5.583 11.120 -5.098 1.00 0.00 C ATOM 396 O LYS A 33 -6.203 12.021 -4.532 1.00 0.00 O ATOM 397 CB LYS A 33 -3.611 12.660 -5.091 1.00 0.00 C ATOM 398 CG LYS A 33 -4.423 13.898 -5.439 1.00 0.00 C ATOM 399 CD LYS A 33 -3.533 15.027 -5.931 1.00 0.00 C ATOM 400 CE LYS A 33 -3.091 14.800 -7.367 1.00 0.00 C ATOM 401 NZ LYS A 33 -2.856 16.081 -8.087 1.00 0.00 N ATOM 0 H LYS A 33 -4.246 12.382 -7.502 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.548 10.534 -5.385 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.549 12.569 -4.007 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.593 12.788 -5.459 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.156 13.650 -6.207 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.980 14.228 -4.562 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.070 15.973 -5.859 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.657 15.108 -5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.177 14.206 -7.375 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.851 14.222 -7.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.556 15.881 -9.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.735 16.637 -8.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.113 16.621 -7.600 1.00 0.00 H new ATOM 415 N SER A 34 -6.070 9.893 -5.253 1.00 0.00 N ATOM 416 CA SER A 34 -7.390 9.525 -4.759 1.00 0.00 C ATOM 417 C SER A 34 -7.368 9.288 -3.253 1.00 0.00 C ATOM 418 O SER A 34 -6.335 9.452 -2.603 1.00 0.00 O ATOM 419 CB SER A 34 -7.901 8.286 -5.484 1.00 0.00 C ATOM 420 OG SER A 34 -8.487 8.628 -6.727 1.00 0.00 O ATOM 0 H SER A 34 -5.568 9.136 -5.718 1.00 0.00 H new ATOM 0 HA SER A 34 -8.068 10.355 -4.959 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.078 7.590 -5.646 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.634 7.773 -4.862 1.00 0.00 H new ATOM 0 HG SER A 34 -8.805 7.816 -7.173 1.00 0.00 H new ATOM 426 N ASP A 35 -8.517 8.913 -2.703 1.00 0.00 N ATOM 427 CA ASP A 35 -8.637 8.665 -1.271 1.00 0.00 C ATOM 428 C ASP A 35 -8.416 7.192 -0.938 1.00 0.00 C ATOM 429 O ASP A 35 -8.925 6.694 0.066 1.00 0.00 O ATOM 430 CB ASP A 35 -10.015 9.108 -0.776 1.00 0.00 C ATOM 431 CG ASP A 35 -10.125 9.074 0.736 1.00 0.00 C ATOM 432 OD1 ASP A 35 -9.693 10.051 1.384 1.00 0.00 O ATOM 433 OD2 ASP A 35 -10.642 8.071 1.272 1.00 0.00 O ATOM 0 H ASP A 35 -9.380 8.774 -3.228 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.864 9.245 -0.766 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.217 10.119 -1.130 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.778 8.461 -1.208 1.00 0.00 H new ATOM 438 N PHE A 36 -7.659 6.495 -1.780 1.00 0.00 N ATOM 439 CA PHE A 36 -7.385 5.077 -1.556 1.00 0.00 C ATOM 440 C PHE A 36 -5.909 4.809 -1.351 1.00 0.00 C ATOM 441 O PHE A 36 -5.533 3.740 -0.878 1.00 0.00 O ATOM 442 CB PHE A 36 -7.925 4.234 -2.715 1.00 0.00 C ATOM 443 CG PHE A 36 -7.049 4.239 -3.937 1.00 0.00 C ATOM 444 CD1 PHE A 36 -7.149 5.243 -4.885 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.135 3.226 -4.139 1.00 0.00 C ATOM 446 CE1 PHE A 36 -6.349 5.228 -6.012 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.332 3.205 -5.255 1.00 0.00 C ATOM 448 CZ PHE A 36 -5.440 4.203 -6.193 1.00 0.00 C ATOM 0 H PHE A 36 -7.227 6.884 -2.618 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.900 4.790 -0.639 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.050 3.206 -2.375 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.914 4.602 -2.988 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.858 6.045 -4.743 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.049 2.436 -3.408 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.434 6.014 -6.748 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.618 2.406 -5.394 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.814 4.186 -7.073 1.00 0.00 H new ATOM 458 N CYS A 37 -5.069 5.779 -1.666 1.00 0.00 N ATOM 459 CA CYS A 37 -3.643 5.606 -1.465 1.00 0.00 C ATOM 460 C CYS A 37 -3.331 5.454 0.019 1.00 0.00 C ATOM 461 O CYS A 37 -2.172 5.318 0.408 1.00 0.00 O ATOM 462 CB CYS A 37 -2.869 6.784 -2.047 1.00 0.00 C ATOM 463 SG CYS A 37 -3.361 7.234 -3.744 1.00 0.00 S ATOM 0 H CYS A 37 -5.344 6.681 -2.056 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.333 4.699 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.005 7.650 -1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.806 6.545 -2.040 1.00 0.00 H new ATOM 468 N GLN A 38 -4.375 5.464 0.843 1.00 0.00 N ATOM 469 CA GLN A 38 -4.212 5.313 2.272 1.00 0.00 C ATOM 470 C GLN A 38 -4.373 3.855 2.672 1.00 0.00 C ATOM 471 O GLN A 38 -4.071 3.476 3.803 1.00 0.00 O ATOM 472 CB GLN A 38 -5.229 6.177 3.024 1.00 0.00 C ATOM 473 CG GLN A 38 -5.981 7.161 2.144 1.00 0.00 C ATOM 474 CD GLN A 38 -5.066 8.185 1.498 1.00 0.00 C ATOM 475 OE1 GLN A 38 -4.030 8.548 2.055 1.00 0.00 O ATOM 476 NE2 GLN A 38 -5.446 8.655 0.316 1.00 0.00 N ATOM 0 H GLN A 38 -5.342 5.576 0.538 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.208 5.643 2.538 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.949 5.524 3.518 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -4.711 6.730 3.807 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.514 6.614 1.366 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -6.732 7.677 2.742 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.313 8.326 -0.109 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.871 9.345 -0.167 1.00 0.00 H new ATOM 485 N ASN A 39 -4.850 3.036 1.739 1.00 0.00 N ATOM 486 CA ASN A 39 -5.036 1.616 2.024 1.00 0.00 C ATOM 487 C ASN A 39 -3.818 0.811 1.576 1.00 0.00 C ATOM 488 O ASN A 39 -3.475 -0.205 2.180 1.00 0.00 O ATOM 489 CB ASN A 39 -6.316 1.093 1.368 1.00 0.00 C ATOM 490 CG ASN A 39 -7.419 0.845 2.379 1.00 0.00 C ATOM 491 OD1 ASN A 39 -7.157 0.676 3.570 1.00 0.00 O ATOM 492 ND2 ASN A 39 -8.659 0.820 1.907 1.00 0.00 N ATOM 0 H ASN A 39 -5.111 3.323 0.796 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.140 1.494 3.102 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.661 1.812 0.625 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.097 0.167 0.837 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.442 0.656 2.539 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.829 0.965 0.912 1.00 0.00 H new ATOM 499 N CYS A 40 -3.161 1.285 0.525 1.00 0.00 N ATOM 500 CA CYS A 40 -1.967 0.633 -0.003 1.00 0.00 C ATOM 501 C CYS A 40 -0.851 0.499 1.043 1.00 0.00 C ATOM 502 O CYS A 40 -0.059 -0.441 0.973 1.00 0.00 O ATOM 503 CB CYS A 40 -1.439 1.390 -1.230 1.00 0.00 C ATOM 504 SG CYS A 40 -0.714 3.024 -0.873 1.00 0.00 S ATOM 0 H CYS A 40 -3.437 2.125 0.017 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.266 -0.375 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.686 0.774 -1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.257 1.519 -1.939 1.00 0.00 H new ATOM 509 N PRO A 41 -0.750 1.417 2.030 1.00 0.00 N ATOM 510 CA PRO A 41 0.290 1.347 3.053 1.00 0.00 C ATOM 511 C PRO A 41 -0.082 0.395 4.185 1.00 0.00 C ATOM 512 O PRO A 41 -1.259 0.219 4.500 1.00 0.00 O ATOM 513 CB PRO A 41 0.391 2.790 3.578 1.00 0.00 C ATOM 514 CG PRO A 41 -0.664 3.578 2.857 1.00 0.00 C ATOM 515 CD PRO A 41 -1.609 2.583 2.246 1.00 0.00 C ATOM 0 HA PRO A 41 1.228 0.966 2.649 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.232 2.823 4.656 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.382 3.204 3.389 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.191 4.239 3.546 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -0.217 4.209 2.089 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.442 2.355 2.910 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.036 2.950 1.313 1.00 0.00 H new