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 180:sc= 0 USER MOD Single : A 16 SER OG : rot -74:sc= 0.157 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -129:sc= -0.343 (180deg=-1.42) USER MOD Single : A 22 CYS SG : rot 180:sc= -2.09! USER MOD Single : A 23 MET CE :methyl -143:sc= -0.141 (180deg=-0.619) 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 114:sc= 0.293 USER MOD Single : A 38 GLN : amide:sc= 0.0249 K(o=0.025,f=-1.1) USER MOD Single : A 39 ASN : amide:sc= -0.997 X(o=-1,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 0.872 -1.937 -2.915 1.00 0.00 N ATOM 93 CA GLY A 12 0.990 -1.955 -4.364 1.00 0.00 C ATOM 94 C GLY A 12 -0.281 -1.516 -5.073 1.00 0.00 C ATOM 95 O GLY A 12 -0.339 -1.513 -6.301 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.810 -1.302 -4.664 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.250 -2.963 -4.689 1.00 0.00 H new ATOM 99 N ARG A 13 -1.305 -1.161 -4.303 1.00 0.00 N ATOM 100 CA ARG A 13 -2.575 -0.742 -4.866 1.00 0.00 C ATOM 101 C ARG A 13 -3.498 -0.221 -3.763 1.00 0.00 C ATOM 102 O ARG A 13 -3.200 -0.374 -2.583 1.00 0.00 O ATOM 103 CB ARG A 13 -3.203 -1.938 -5.568 1.00 0.00 C ATOM 104 CG ARG A 13 -4.660 -2.151 -5.232 1.00 0.00 C ATOM 105 CD ARG A 13 -5.073 -3.580 -5.521 1.00 0.00 C ATOM 106 NE ARG A 13 -5.612 -3.731 -6.873 1.00 0.00 N ATOM 107 CZ ARG A 13 -5.167 -4.617 -7.764 1.00 0.00 C ATOM 108 NH1 ARG A 13 -4.178 -5.450 -7.458 1.00 0.00 N ATOM 109 NH2 ARG A 13 -5.716 -4.672 -8.969 1.00 0.00 N ATOM 0 H ARG A 13 -1.275 -1.157 -3.283 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.420 0.067 -5.580 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.104 -1.807 -6.646 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.645 -2.836 -5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.833 -1.923 -4.180 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.276 -1.465 -5.813 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.213 -4.238 -5.398 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.822 -3.895 -4.795 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.378 -3.118 -7.152 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.750 -5.416 -6.533 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.846 -6.123 -8.149 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.477 -4.038 -9.212 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.378 -5.349 -9.653 1.00 0.00 H new ATOM 123 N ALA A 14 -4.631 0.369 -4.144 1.00 0.00 N ATOM 124 CA ALA A 14 -5.579 0.873 -3.161 1.00 0.00 C ATOM 125 C ALA A 14 -7.035 0.653 -3.583 1.00 0.00 C ATOM 126 O ALA A 14 -7.313 0.044 -4.615 1.00 0.00 O ATOM 127 CB ALA A 14 -5.325 2.344 -2.881 1.00 0.00 C ATOM 0 H ALA A 14 -4.909 0.507 -5.116 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.421 0.302 -2.246 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.043 2.703 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.314 2.472 -2.495 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.436 2.914 -3.803 1.00 0.00 H new ATOM 133 N TYR A 15 -7.956 1.162 -2.760 1.00 0.00 N ATOM 134 CA TYR A 15 -9.393 1.043 -3.013 1.00 0.00 C ATOM 135 C TYR A 15 -10.079 2.392 -2.830 1.00 0.00 C ATOM 136 O TYR A 15 -10.146 2.912 -1.717 1.00 0.00 O ATOM 137 CB TYR A 15 -10.019 0.022 -2.057 1.00 0.00 C ATOM 138 CG TYR A 15 -11.530 -0.052 -2.143 1.00 0.00 C ATOM 139 CD1 TYR A 15 -12.156 -0.919 -3.032 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.329 0.746 -1.334 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.534 -0.987 -3.111 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.708 0.682 -1.408 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.305 -0.185 -2.297 1.00 0.00 C ATOM 144 OH TYR A 15 -15.679 -0.252 -2.373 1.00 0.00 O ATOM 0 H TYR A 15 -7.727 1.666 -1.903 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.531 0.707 -4.041 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.604 -0.963 -2.270 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.735 0.273 -1.035 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.555 -1.549 -3.671 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.865 1.427 -0.636 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.005 -1.665 -3.807 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.315 1.309 -0.772 1.00 0.00 H new ATOM 0 HH TYR A 15 -16.073 0.376 -1.732 1.00 0.00 H new ATOM 154 N SER A 16 -10.584 2.960 -3.919 1.00 0.00 N ATOM 155 CA SER A 16 -11.255 4.253 -3.851 1.00 0.00 C ATOM 156 C SER A 16 -12.762 4.080 -3.733 1.00 0.00 C ATOM 157 O SER A 16 -13.450 3.805 -4.716 1.00 0.00 O ATOM 158 CB SER A 16 -10.910 5.104 -5.076 1.00 0.00 C ATOM 159 OG SER A 16 -10.384 4.306 -6.122 1.00 0.00 O ATOM 0 H SER A 16 -10.543 2.550 -4.852 1.00 0.00 H new ATOM 0 HA SER A 16 -10.901 4.769 -2.958 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.803 5.623 -5.425 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.185 5.869 -4.798 1.00 0.00 H new ATOM 0 HG SER A 16 -9.468 4.038 -5.900 1.00 0.00 H new ATOM 165 N GLN A 17 -13.266 4.247 -2.516 1.00 0.00 N ATOM 166 CA GLN A 17 -14.691 4.115 -2.251 1.00 0.00 C ATOM 167 C GLN A 17 -15.495 5.081 -3.110 1.00 0.00 C ATOM 168 O GLN A 17 -16.655 4.824 -3.434 1.00 0.00 O ATOM 169 CB GLN A 17 -14.973 4.361 -0.769 1.00 0.00 C ATOM 170 CG GLN A 17 -14.551 5.740 -0.291 1.00 0.00 C ATOM 171 CD GLN A 17 -15.584 6.384 0.613 1.00 0.00 C ATOM 172 OE1 GLN A 17 -16.675 6.742 0.172 1.00 0.00 O ATOM 173 NE2 GLN A 17 -15.242 6.534 1.887 1.00 0.00 N ATOM 0 H GLN A 17 -12.705 4.475 -1.695 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.996 3.100 -2.507 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -16.039 4.232 -0.584 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -14.454 3.606 -0.179 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -13.604 5.661 0.243 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.378 6.383 -1.154 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -14.326 6.222 2.209 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -15.895 6.961 2.544 1.00 0.00 H new ATOM 182 N ASP A 18 -14.867 6.188 -3.486 1.00 0.00 N ATOM 183 CA ASP A 18 -15.521 7.187 -4.320 1.00 0.00 C ATOM 184 C ASP A 18 -15.887 6.589 -5.674 1.00 0.00 C ATOM 185 O ASP A 18 -17.015 6.734 -6.146 1.00 0.00 O ATOM 186 CB ASP A 18 -14.610 8.402 -4.512 1.00 0.00 C ATOM 187 CG ASP A 18 -15.374 9.711 -4.459 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.386 9.779 -3.728 1.00 0.00 O ATOM 189 OD2 ASP A 18 -14.962 10.667 -5.148 1.00 0.00 O ATOM 0 H ASP A 18 -13.907 6.416 -3.227 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.434 7.510 -3.820 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.841 8.402 -3.740 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.099 8.321 -5.471 1.00 0.00 H new ATOM 194 N LEU A 19 -14.924 5.909 -6.289 1.00 0.00 N ATOM 195 CA LEU A 19 -15.137 5.280 -7.581 1.00 0.00 C ATOM 196 C LEU A 19 -15.776 3.905 -7.416 1.00 0.00 C ATOM 197 O LEU A 19 -16.494 3.430 -8.296 1.00 0.00 O ATOM 198 CB LEU A 19 -13.811 5.156 -8.337 1.00 0.00 C ATOM 199 CG LEU A 19 -13.709 6.005 -9.606 1.00 0.00 C ATOM 200 CD1 LEU A 19 -12.279 6.475 -9.820 1.00 0.00 C ATOM 201 CD2 LEU A 19 -14.201 5.219 -10.813 1.00 0.00 C ATOM 0 H LEU A 19 -13.986 5.781 -5.909 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.816 5.909 -8.157 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.999 5.435 -7.665 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.659 4.110 -8.604 1.00 0.00 H new ATOM 0 HG LEU A 19 -14.343 6.883 -9.486 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.226 7.077 -10.727 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.962 7.075 -8.967 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.623 5.610 -9.920 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -14.122 5.838 -11.707 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.593 4.323 -10.936 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -15.242 4.933 -10.661 1.00 0.00 H new ATOM 213 N GLY A 20 -15.510 3.278 -6.279 1.00 0.00 N ATOM 214 CA GLY A 20 -16.062 1.965 -6.005 1.00 0.00 C ATOM 215 C GLY A 20 -15.296 0.852 -6.691 1.00 0.00 C ATOM 216 O GLY A 20 -15.891 -0.020 -7.324 1.00 0.00 O ATOM 0 H GLY A 20 -14.920 3.656 -5.538 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.060 1.792 -4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.102 1.938 -6.330 1.00 0.00 H new ATOM 220 N LYS A 21 -13.972 0.877 -6.566 1.00 0.00 N ATOM 221 CA LYS A 21 -13.130 -0.141 -7.181 1.00 0.00 C ATOM 222 C LYS A 21 -11.696 -0.044 -6.673 1.00 0.00 C ATOM 223 O LYS A 21 -11.310 0.954 -6.062 1.00 0.00 O ATOM 224 CB LYS A 21 -13.155 -0.005 -8.704 1.00 0.00 C ATOM 225 CG LYS A 21 -12.781 1.383 -9.197 1.00 0.00 C ATOM 226 CD LYS A 21 -12.835 1.469 -10.714 1.00 0.00 C ATOM 227 CE LYS A 21 -11.857 0.503 -11.362 1.00 0.00 C ATOM 228 NZ LYS A 21 -12.495 -0.805 -11.676 1.00 0.00 N ATOM 0 H LYS A 21 -13.461 1.590 -6.045 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.528 -1.118 -6.905 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.468 -0.732 -9.137 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.153 -0.254 -9.066 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.460 2.119 -8.765 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.778 1.634 -8.853 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.846 1.249 -11.056 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.606 2.487 -11.030 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.464 0.944 -12.278 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.009 0.343 -10.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.912 -1.576 -11.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.442 -0.841 -11.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.577 -0.913 -12.707 1.00 0.00 H new ATOM 242 N CYS A 22 -10.911 -1.086 -6.928 1.00 0.00 N ATOM 243 CA CYS A 22 -9.521 -1.115 -6.493 1.00 0.00 C ATOM 244 C CYS A 22 -8.579 -0.757 -7.637 1.00 0.00 C ATOM 245 O CYS A 22 -8.542 -1.440 -8.660 1.00 0.00 O ATOM 246 CB CYS A 22 -9.155 -2.498 -5.948 1.00 0.00 C ATOM 247 SG CYS A 22 -9.182 -2.617 -4.131 1.00 0.00 S ATOM 0 H CYS A 22 -11.214 -1.919 -7.433 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.410 -0.374 -5.701 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.847 -3.233 -6.359 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -8.160 -2.764 -6.303 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.861 -3.824 -3.770 1.00 0.00 H new ATOM 252 N MET A 23 -7.804 0.302 -7.445 1.00 0.00 N ATOM 253 CA MET A 23 -6.846 0.736 -8.439 1.00 0.00 C ATOM 254 C MET A 23 -5.442 0.592 -7.862 1.00 0.00 C ATOM 255 O MET A 23 -5.274 0.498 -6.648 1.00 0.00 O ATOM 256 CB MET A 23 -7.134 2.186 -8.850 1.00 0.00 C ATOM 257 CG MET A 23 -5.889 3.011 -9.096 1.00 0.00 C ATOM 258 SD MET A 23 -6.253 4.744 -9.436 1.00 0.00 S ATOM 259 CE MET A 23 -7.277 4.594 -10.897 1.00 0.00 C ATOM 0 H MET A 23 -7.825 0.876 -6.602 1.00 0.00 H new ATOM 0 HA MET A 23 -6.926 0.118 -9.334 1.00 0.00 H new ATOM 0 HB2 MET A 23 -7.741 2.183 -9.755 1.00 0.00 H new ATOM 0 HB3 MET A 23 -7.727 2.664 -8.070 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.238 2.946 -8.224 1.00 0.00 H new ATOM 0 HG3 MET A 23 -5.339 2.588 -9.937 1.00 0.00 H new ATOM 0 HE1 MET A 23 -7.060 5.416 -11.580 1.00 0.00 H new ATOM 0 HE2 MET A 23 -7.068 3.646 -11.392 1.00 0.00 H new ATOM 0 HE3 MET A 23 -8.328 4.629 -10.610 1.00 0.00 H new ATOM 269 N GLU A 24 -4.442 0.559 -8.725 1.00 0.00 N ATOM 270 CA GLU A 24 -3.068 0.406 -8.279 1.00 0.00 C ATOM 271 C GLU A 24 -2.574 1.614 -7.508 1.00 0.00 C ATOM 272 O GLU A 24 -3.139 2.705 -7.582 1.00 0.00 O ATOM 273 CB GLU A 24 -2.138 0.194 -9.465 1.00 0.00 C ATOM 274 CG GLU A 24 -2.119 1.374 -10.407 1.00 0.00 C ATOM 275 CD GLU A 24 -1.821 0.980 -11.839 1.00 0.00 C ATOM 276 OE1 GLU A 24 -2.651 0.271 -12.445 1.00 0.00 O ATOM 277 OE2 GLU A 24 -0.758 1.383 -12.358 1.00 0.00 O ATOM 0 H GLU A 24 -4.555 0.636 -9.736 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.058 -0.463 -7.621 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.128 0.008 -9.101 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.449 -0.697 -10.011 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.084 1.879 -10.368 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.370 2.090 -10.069 1.00 0.00 H new ATOM 284 N CYS A 25 -1.482 1.397 -6.798 1.00 0.00 N ATOM 285 CA CYS A 25 -0.837 2.445 -6.026 1.00 0.00 C ATOM 286 C CYS A 25 0.129 3.209 -6.910 1.00 0.00 C ATOM 287 O CYS A 25 0.356 4.401 -6.714 1.00 0.00 O ATOM 288 CB CYS A 25 -0.095 1.864 -4.825 1.00 0.00 C ATOM 289 SG CYS A 25 -0.227 2.873 -3.318 1.00 0.00 S ATOM 0 H CYS A 25 -1.017 0.491 -6.740 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.606 3.122 -5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.484 0.867 -4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.958 1.749 -5.082 1.00 0.00 H new ATOM 294 N SER A 26 0.677 2.520 -7.910 1.00 0.00 N ATOM 295 CA SER A 26 1.595 3.150 -8.846 1.00 0.00 C ATOM 296 C SER A 26 0.975 4.437 -9.374 1.00 0.00 C ATOM 297 O SER A 26 1.680 5.371 -9.757 1.00 0.00 O ATOM 298 CB SER A 26 1.914 2.204 -10.007 1.00 0.00 C ATOM 299 OG SER A 26 3.103 1.474 -9.758 1.00 0.00 O ATOM 0 H SER A 26 0.500 1.532 -8.089 1.00 0.00 H new ATOM 0 HA SER A 26 2.526 3.381 -8.328 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.084 1.513 -10.156 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.021 2.777 -10.928 1.00 0.00 H new ATOM 0 HG SER A 26 3.284 0.876 -10.513 1.00 0.00 H new ATOM 305 N VAL A 27 -0.359 4.482 -9.368 1.00 0.00 N ATOM 306 CA VAL A 27 -1.080 5.663 -9.827 1.00 0.00 C ATOM 307 C VAL A 27 -0.684 6.887 -9.004 1.00 0.00 C ATOM 308 O VAL A 27 -0.678 8.012 -9.504 1.00 0.00 O ATOM 309 CB VAL A 27 -2.609 5.457 -9.743 1.00 0.00 C ATOM 310 CG1 VAL A 27 -3.355 6.753 -10.041 1.00 0.00 C ATOM 311 CG2 VAL A 27 -3.048 4.353 -10.693 1.00 0.00 C ATOM 0 H VAL A 27 -0.956 3.717 -9.052 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.809 5.826 -10.870 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.856 5.157 -8.725 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.429 6.578 -9.975 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.066 7.514 -9.316 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.104 7.094 -11.045 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.128 4.220 -10.622 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.782 4.625 -11.715 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.549 3.422 -10.424 1.00 0.00 H new ATOM 321 N CYS A 28 -0.350 6.651 -7.742 1.00 0.00 N ATOM 322 CA CYS A 28 0.052 7.716 -6.840 1.00 0.00 C ATOM 323 C CYS A 28 1.311 7.329 -6.063 1.00 0.00 C ATOM 324 O CYS A 28 1.376 6.259 -5.458 1.00 0.00 O ATOM 325 CB CYS A 28 -1.097 8.060 -5.885 1.00 0.00 C ATOM 326 SG CYS A 28 -1.196 7.031 -4.377 1.00 0.00 S ATOM 0 H CYS A 28 -0.351 5.723 -7.320 1.00 0.00 H new ATOM 0 HA CYS A 28 0.288 8.600 -7.432 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.999 9.104 -5.587 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.038 7.971 -6.428 1.00 0.00 H new ATOM 331 N LYS A 29 2.310 8.206 -6.086 1.00 0.00 N ATOM 332 CA LYS A 29 3.564 7.953 -5.383 1.00 0.00 C ATOM 333 C LYS A 29 4.230 9.260 -4.963 1.00 0.00 C ATOM 334 O LYS A 29 4.599 9.433 -3.802 1.00 0.00 O ATOM 335 CB LYS A 29 4.518 7.138 -6.263 1.00 0.00 C ATOM 336 CG LYS A 29 4.499 7.543 -7.731 1.00 0.00 C ATOM 337 CD LYS A 29 5.869 8.007 -8.200 1.00 0.00 C ATOM 338 CE LYS A 29 5.782 8.747 -9.526 1.00 0.00 C ATOM 339 NZ LYS A 29 5.834 7.814 -10.686 1.00 0.00 N ATOM 0 H LYS A 29 2.276 9.096 -6.583 1.00 0.00 H new ATOM 0 HA LYS A 29 3.334 7.380 -4.485 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.533 7.246 -5.879 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.258 6.082 -6.184 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.172 6.699 -8.338 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.773 8.342 -7.879 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.311 8.659 -7.447 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.530 7.146 -8.305 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.856 9.320 -9.562 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.602 9.462 -9.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.772 8.357 -11.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.729 7.285 -10.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.037 7.148 -10.632 1.00 0.00 H new ATOM 353 N ASN A 30 4.378 10.178 -5.913 1.00 0.00 N ATOM 354 CA ASN A 30 4.997 11.469 -5.636 1.00 0.00 C ATOM 355 C ASN A 30 3.938 12.523 -5.333 1.00 0.00 C ATOM 356 O ASN A 30 3.950 13.143 -4.269 1.00 0.00 O ATOM 357 CB ASN A 30 5.854 11.914 -6.825 1.00 0.00 C ATOM 358 CG ASN A 30 7.240 12.357 -6.402 1.00 0.00 C ATOM 359 OD1 ASN A 30 8.241 11.752 -6.784 1.00 0.00 O ATOM 360 ND2 ASN A 30 7.305 13.420 -5.608 1.00 0.00 N ATOM 0 H ASN A 30 4.078 10.052 -6.880 1.00 0.00 H new ATOM 0 HA ASN A 30 5.636 11.359 -4.760 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.939 11.092 -7.536 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.355 12.733 -7.343 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.211 13.765 -5.291 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.449 13.891 -5.316 1.00 0.00 H new ATOM 367 N SER A 31 3.018 12.717 -6.273 1.00 0.00 N ATOM 368 CA SER A 31 1.946 13.691 -6.106 1.00 0.00 C ATOM 369 C SER A 31 0.664 13.008 -5.642 1.00 0.00 C ATOM 370 O SER A 31 -0.377 13.106 -6.292 1.00 0.00 O ATOM 371 CB SER A 31 1.699 14.437 -7.419 1.00 0.00 C ATOM 372 OG SER A 31 2.731 15.371 -7.679 1.00 0.00 O ATOM 0 H SER A 31 2.994 12.212 -7.159 1.00 0.00 H new ATOM 0 HA SER A 31 2.250 14.408 -5.344 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.636 13.723 -8.240 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.740 14.954 -7.372 1.00 0.00 H new ATOM 0 HG SER A 31 2.549 15.832 -8.524 1.00 0.00 H new ATOM 378 N GLU A 32 0.748 12.313 -4.511 1.00 0.00 N ATOM 379 CA GLU A 32 -0.403 11.609 -3.956 1.00 0.00 C ATOM 380 C GLU A 32 -1.585 12.554 -3.765 1.00 0.00 C ATOM 381 O GLU A 32 -1.597 13.371 -2.845 1.00 0.00 O ATOM 382 CB GLU A 32 -0.034 10.962 -2.619 1.00 0.00 C ATOM 383 CG GLU A 32 -1.073 9.973 -2.115 1.00 0.00 C ATOM 384 CD GLU A 32 -0.609 9.216 -0.887 1.00 0.00 C ATOM 385 OE1 GLU A 32 0.167 8.249 -1.044 1.00 0.00 O ATOM 386 OE2 GLU A 32 -1.020 9.588 0.232 1.00 0.00 O ATOM 0 H GLU A 32 1.602 12.223 -3.961 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.695 10.832 -4.663 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.922 10.450 -2.724 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.104 11.744 -1.872 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.994 10.507 -1.882 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.308 9.263 -2.908 1.00 0.00 H new ATOM 393 N LYS A 33 -2.578 12.435 -4.641 1.00 0.00 N ATOM 394 CA LYS A 33 -3.765 13.278 -4.566 1.00 0.00 C ATOM 395 C LYS A 33 -5.034 12.445 -4.710 1.00 0.00 C ATOM 396 O LYS A 33 -6.014 12.884 -5.312 1.00 0.00 O ATOM 397 CB LYS A 33 -3.720 14.357 -5.648 1.00 0.00 C ATOM 398 CG LYS A 33 -3.445 13.812 -7.040 1.00 0.00 C ATOM 399 CD LYS A 33 -2.665 14.807 -7.883 1.00 0.00 C ATOM 400 CE LYS A 33 -3.564 15.913 -8.413 1.00 0.00 C ATOM 401 NZ LYS A 33 -4.210 15.534 -9.700 1.00 0.00 N ATOM 0 H LYS A 33 -2.584 11.764 -5.409 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.778 13.758 -3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.670 14.890 -5.657 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.949 15.084 -5.393 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.884 12.880 -6.963 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.388 13.577 -7.533 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.864 15.243 -7.286 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.194 14.288 -8.718 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.332 16.142 -7.674 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.978 16.821 -8.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.814 16.314 -10.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.477 15.340 -10.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.790 14.682 -9.560 1.00 0.00 H new ATOM 415 N SER A 34 -5.005 11.242 -4.149 1.00 0.00 N ATOM 416 CA SER A 34 -6.147 10.341 -4.207 1.00 0.00 C ATOM 417 C SER A 34 -6.662 10.036 -2.805 1.00 0.00 C ATOM 418 O SER A 34 -5.944 10.203 -1.820 1.00 0.00 O ATOM 419 CB SER A 34 -5.761 9.045 -4.913 1.00 0.00 C ATOM 420 OG SER A 34 -4.731 9.266 -5.862 1.00 0.00 O ATOM 0 H SER A 34 -4.200 10.868 -3.647 1.00 0.00 H new ATOM 0 HA SER A 34 -6.941 10.830 -4.771 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.430 8.312 -4.178 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.635 8.625 -5.412 1.00 0.00 H new ATOM 0 HG SER A 34 -3.915 8.808 -5.571 1.00 0.00 H new ATOM 426 N ASP A 35 -7.909 9.587 -2.724 1.00 0.00 N ATOM 427 CA ASP A 35 -8.519 9.259 -1.441 1.00 0.00 C ATOM 428 C ASP A 35 -8.323 7.785 -1.093 1.00 0.00 C ATOM 429 O ASP A 35 -8.626 7.359 0.021 1.00 0.00 O ATOM 430 CB ASP A 35 -10.014 9.589 -1.468 1.00 0.00 C ATOM 431 CG ASP A 35 -10.294 10.966 -2.035 1.00 0.00 C ATOM 432 OD1 ASP A 35 -9.821 11.960 -1.444 1.00 0.00 O ATOM 433 OD2 ASP A 35 -10.986 11.053 -3.071 1.00 0.00 O ATOM 0 H ASP A 35 -8.517 9.442 -3.530 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.028 9.859 -0.675 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.537 8.841 -2.064 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.415 9.528 -0.456 1.00 0.00 H new ATOM 438 N PHE A 36 -7.841 7.001 -2.056 1.00 0.00 N ATOM 439 CA PHE A 36 -7.641 5.572 -1.839 1.00 0.00 C ATOM 440 C PHE A 36 -6.198 5.204 -1.538 1.00 0.00 C ATOM 441 O PHE A 36 -5.937 4.110 -1.042 1.00 0.00 O ATOM 442 CB PHE A 36 -8.152 4.780 -3.039 1.00 0.00 C ATOM 443 CG PHE A 36 -7.198 4.706 -4.199 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.382 5.778 -4.533 1.00 0.00 C ATOM 445 CD2 PHE A 36 -7.122 3.551 -4.957 1.00 0.00 C ATOM 446 CE1 PHE A 36 -5.509 5.691 -5.601 1.00 0.00 C ATOM 447 CE2 PHE A 36 -6.253 3.460 -6.022 1.00 0.00 C ATOM 448 CZ PHE A 36 -5.445 4.531 -6.346 1.00 0.00 C ATOM 0 H PHE A 36 -7.584 7.329 -2.987 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.216 5.309 -0.951 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.386 3.766 -2.714 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.085 5.228 -3.382 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.430 6.688 -3.953 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.752 2.709 -4.710 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.877 6.530 -5.852 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.204 2.551 -6.603 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.764 4.461 -7.181 1.00 0.00 H new ATOM 458 N CYS A 37 -5.261 6.105 -1.791 1.00 0.00 N ATOM 459 CA CYS A 37 -3.864 5.812 -1.490 1.00 0.00 C ATOM 460 C CYS A 37 -3.690 5.485 -0.007 1.00 0.00 C ATOM 461 O CYS A 37 -2.590 5.161 0.439 1.00 0.00 O ATOM 462 CB CYS A 37 -2.962 6.979 -1.892 1.00 0.00 C ATOM 463 SG CYS A 37 -3.057 7.414 -3.661 1.00 0.00 S ATOM 0 H CYS A 37 -5.434 7.026 -2.195 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.569 4.939 -2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.230 7.853 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.930 6.730 -1.645 1.00 0.00 H new ATOM 468 N GLN A 38 -4.789 5.541 0.747 1.00 0.00 N ATOM 469 CA GLN A 38 -4.756 5.218 2.159 1.00 0.00 C ATOM 470 C GLN A 38 -5.031 3.735 2.355 1.00 0.00 C ATOM 471 O GLN A 38 -4.829 3.193 3.441 1.00 0.00 O ATOM 472 CB GLN A 38 -5.784 6.051 2.932 1.00 0.00 C ATOM 473 CG GLN A 38 -6.347 7.222 2.144 1.00 0.00 C ATOM 474 CD GLN A 38 -7.263 8.099 2.974 1.00 0.00 C ATOM 475 OE1 GLN A 38 -7.321 7.976 4.198 1.00 0.00 O ATOM 476 NE2 GLN A 38 -7.986 8.994 2.309 1.00 0.00 N ATOM 0 H GLN A 38 -5.709 5.808 0.396 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.765 5.454 2.546 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.606 5.403 3.238 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.320 6.429 3.843 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.524 7.825 1.759 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -6.896 6.844 1.282 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.907 9.062 1.294 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -8.620 9.613 2.813 1.00 0.00 H new ATOM 485 N ASN A 39 -5.473 3.078 1.285 1.00 0.00 N ATOM 486 CA ASN A 39 -5.749 1.649 1.336 1.00 0.00 C ATOM 487 C ASN A 39 -4.452 0.875 1.157 1.00 0.00 C ATOM 488 O ASN A 39 -4.197 -0.117 1.843 1.00 0.00 O ATOM 489 CB ASN A 39 -6.758 1.254 0.257 1.00 0.00 C ATOM 490 CG ASN A 39 -7.756 0.225 0.751 1.00 0.00 C ATOM 491 OD1 ASN A 39 -7.491 -0.977 0.719 1.00 0.00 O ATOM 492 ND2 ASN A 39 -8.911 0.692 1.210 1.00 0.00 N ATOM 0 H ASN A 39 -5.646 3.512 0.378 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.182 1.407 2.307 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.292 2.142 -0.080 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.226 0.855 -0.607 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.621 0.046 1.555 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.088 1.696 1.218 1.00 0.00 H new ATOM 499 N CYS A 40 -3.638 1.358 0.229 1.00 0.00 N ATOM 500 CA CYS A 40 -2.340 0.767 -0.087 1.00 0.00 C ATOM 501 C CYS A 40 -1.635 0.203 1.152 1.00 0.00 C ATOM 502 O CYS A 40 -1.211 -0.953 1.153 1.00 0.00 O ATOM 503 CB CYS A 40 -1.456 1.819 -0.765 1.00 0.00 C ATOM 504 SG CYS A 40 -1.946 2.215 -2.470 1.00 0.00 S ATOM 0 H CYS A 40 -3.860 2.180 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.512 -0.072 -0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.477 2.733 -0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.425 1.464 -0.768 1.00 0.00 H new ATOM 509 N PRO A 41 -1.499 1.002 2.227 1.00 0.00 N ATOM 510 CA PRO A 41 -0.842 0.555 3.461 1.00 0.00 C ATOM 511 C PRO A 41 -1.526 -0.666 4.069 1.00 0.00 C ATOM 512 O PRO A 41 -2.613 -0.561 4.637 1.00 0.00 O ATOM 513 CB PRO A 41 -0.968 1.758 4.402 1.00 0.00 C ATOM 514 CG PRO A 41 -1.209 2.924 3.509 1.00 0.00 C ATOM 515 CD PRO A 41 -1.972 2.390 2.331 1.00 0.00 C ATOM 0 HA PRO A 41 0.189 0.250 3.280 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.789 1.624 5.106 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.062 1.894 4.992 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.777 3.699 4.023 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -0.268 3.375 3.193 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.049 2.438 2.493 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.761 2.957 1.424 1.00 0.00 H new