USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 177 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 15 CYS SG : rot 166:sc= -0.494 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.604 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.66 K(o=-3.5,f=-5.6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.707 X(o=-3.5,f=-3.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 25:sc= 0.461 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0716 USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.316) USER MOD Single : A 27 GLN : amide:sc= -0.316 K(o=-0.32,f=-0.93) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -2.58! K(o=-2.6!,f=-0.06) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.485 -7.128 0.656 1.00 0.00 N ATOM 131 CA TYR A 13 2.676 -5.985 1.064 1.00 0.00 C ATOM 132 C TYR A 13 3.367 -5.197 2.173 1.00 0.00 C ATOM 133 O TYR A 13 3.529 -5.688 3.289 1.00 0.00 O ATOM 134 CB TYR A 13 1.298 -6.451 1.536 1.00 0.00 C ATOM 135 CG TYR A 13 0.601 -7.368 0.557 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.019 -6.868 -0.601 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.525 -8.736 0.790 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.620 -7.702 -1.498 1.00 0.00 C ATOM 139 CE2 TYR A 13 -0.111 -9.578 -0.102 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.682 -9.057 -1.244 1.00 0.00 C ATOM 141 OH TYR A 13 -1.316 -9.891 -2.135 1.00 0.00 O ATOM 0 HA TYR A 13 2.554 -5.331 0.200 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.405 -6.966 2.490 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.670 -5.578 1.714 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.067 -5.808 -0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.971 -9.148 1.683 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.068 -7.296 -2.393 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.161 -10.639 0.094 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.270 -10.814 -1.809 1.00 0.00 H new ATOM 151 N GLU A 14 3.771 -3.971 1.855 1.00 0.00 N ATOM 152 CA GLU A 14 4.444 -3.114 2.824 1.00 0.00 C ATOM 153 C GLU A 14 3.951 -1.675 2.713 1.00 0.00 C ATOM 154 O GLU A 14 4.259 -0.973 1.749 1.00 0.00 O ATOM 155 CB GLU A 14 5.959 -3.163 2.615 1.00 0.00 C ATOM 156 CG GLU A 14 6.720 -2.131 3.431 1.00 0.00 C ATOM 157 CD GLU A 14 8.189 -2.062 3.061 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.501 -1.538 1.971 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.025 -2.531 3.860 1.00 0.00 O ATOM 0 H GLU A 14 3.644 -3.549 0.935 1.00 0.00 H new ATOM 0 HA GLU A 14 4.209 -3.484 3.822 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.321 -4.158 2.874 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.177 -3.010 1.558 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.266 -1.151 3.285 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.627 -2.370 4.490 1.00 0.00 H new ATOM 166 N CYS A 15 3.181 -1.241 3.706 1.00 0.00 N ATOM 167 CA CYS A 15 2.643 0.113 3.722 1.00 0.00 C ATOM 168 C CYS A 15 3.699 1.124 3.283 1.00 0.00 C ATOM 169 O CYS A 15 4.763 1.230 3.893 1.00 0.00 O ATOM 170 CB CYS A 15 2.133 0.466 5.120 1.00 0.00 C ATOM 171 SG CYS A 15 1.574 2.191 5.295 1.00 0.00 S ATOM 0 H CYS A 15 2.916 -1.809 4.511 1.00 0.00 H new ATOM 0 HA CYS A 15 1.811 0.154 3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.307 -0.199 5.373 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.927 0.278 5.843 1.00 0.00 H new ATOM 0 HG CYS A 15 0.896 2.318 6.397 1.00 0.00 H new ATOM 176 N CYS A 16 3.397 1.864 2.222 1.00 0.00 N ATOM 177 CA CYS A 16 4.319 2.865 1.700 1.00 0.00 C ATOM 178 C CYS A 16 3.972 4.253 2.231 1.00 0.00 C ATOM 179 O CYS A 16 3.994 5.235 1.490 1.00 0.00 O ATOM 180 CB CYS A 16 4.288 2.870 0.170 1.00 0.00 C ATOM 181 SG CYS A 16 4.829 1.305 -0.589 1.00 0.00 S ATOM 0 H CYS A 16 2.520 1.789 1.706 1.00 0.00 H new ATOM 0 HA CYS A 16 5.324 2.607 2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.273 3.091 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.925 3.677 -0.193 1.00 0.00 H new ATOM 0 HG CYS A 16 4.650 0.330 0.252 1.00 0.00 H new ATOM 186 N GLU A 17 3.651 4.325 3.519 1.00 0.00 N ATOM 187 CA GLU A 17 3.299 5.592 4.148 1.00 0.00 C ATOM 188 C GLU A 17 4.088 5.797 5.439 1.00 0.00 C ATOM 189 O GLU A 17 4.639 6.871 5.679 1.00 0.00 O ATOM 190 CB GLU A 17 1.798 5.641 4.442 1.00 0.00 C ATOM 191 CG GLU A 17 0.931 5.570 3.196 1.00 0.00 C ATOM 192 CD GLU A 17 0.752 6.922 2.533 1.00 0.00 C ATOM 193 OE1 GLU A 17 1.756 7.648 2.384 1.00 0.00 O ATOM 194 OE2 GLU A 17 -0.394 7.252 2.162 1.00 0.00 O ATOM 0 H GLU A 17 3.628 3.521 4.147 1.00 0.00 H new ATOM 0 HA GLU A 17 3.553 6.395 3.456 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.539 4.814 5.103 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.572 6.562 4.980 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.380 4.877 2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.047 5.167 3.460 1.00 0.00 H new ATOM 201 N CYS A 18 4.136 4.759 6.267 1.00 0.00 N ATOM 202 CA CYS A 18 4.855 4.823 7.533 1.00 0.00 C ATOM 203 C CYS A 18 6.011 3.826 7.553 1.00 0.00 C ATOM 204 O CYS A 18 7.122 4.156 7.965 1.00 0.00 O ATOM 205 CB CYS A 18 3.905 4.542 8.698 1.00 0.00 C ATOM 206 SG CYS A 18 3.181 2.871 8.682 1.00 0.00 S ATOM 0 H CYS A 18 3.685 3.863 6.083 1.00 0.00 H new ATOM 0 HA CYS A 18 5.263 5.828 7.640 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.444 4.683 9.635 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.099 5.276 8.680 1.00 0.00 H new ATOM 0 HG CYS A 18 2.615 2.654 7.532 1.00 0.00 H new ATOM 211 N GLY A 19 5.739 2.604 7.105 1.00 0.00 N ATOM 212 CA GLY A 19 6.765 1.578 7.080 1.00 0.00 C ATOM 213 C GLY A 19 6.324 0.301 7.767 1.00 0.00 C ATOM 214 O GLY A 19 7.061 -0.265 8.575 1.00 0.00 O ATOM 0 H GLY A 19 4.827 2.306 6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.029 1.358 6.046 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.665 1.956 7.565 1.00 0.00 H new ATOM 218 N LYS A 20 5.118 -0.155 7.448 1.00 0.00 N ATOM 219 CA LYS A 20 4.578 -1.373 8.040 1.00 0.00 C ATOM 220 C LYS A 20 4.531 -2.502 7.014 1.00 0.00 C ATOM 221 O LYS A 20 4.717 -2.276 5.819 1.00 0.00 O ATOM 222 CB LYS A 20 3.176 -1.117 8.597 1.00 0.00 C ATOM 223 CG LYS A 20 3.172 -0.312 9.885 1.00 0.00 C ATOM 224 CD LYS A 20 3.260 -1.212 11.106 1.00 0.00 C ATOM 225 CE LYS A 20 3.537 -0.412 12.369 1.00 0.00 C ATOM 226 NZ LYS A 20 2.280 0.059 13.014 1.00 0.00 N ATOM 0 H LYS A 20 4.495 0.301 6.782 1.00 0.00 H new ATOM 0 HA LYS A 20 5.236 -1.673 8.855 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.587 -0.590 7.847 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.684 -2.073 8.774 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.012 0.383 9.883 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.263 0.287 9.938 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.327 -1.764 11.221 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.050 -1.949 10.960 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.098 -1.027 13.073 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.164 0.446 12.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.511 0.600 13.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.757 0.667 12.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.693 -0.760 13.270 1.00 0.00 H new ATOM 240 N VAL A 21 4.278 -3.717 7.490 1.00 0.00 N ATOM 241 CA VAL A 21 4.203 -4.880 6.614 1.00 0.00 C ATOM 242 C VAL A 21 3.029 -5.777 6.990 1.00 0.00 C ATOM 243 O VAL A 21 2.557 -5.755 8.127 1.00 0.00 O ATOM 244 CB VAL A 21 5.503 -5.706 6.665 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.449 -6.848 5.662 1.00 0.00 C ATOM 246 CG2 VAL A 21 6.709 -4.816 6.407 1.00 0.00 C ATOM 0 H VAL A 21 4.122 -3.921 8.477 1.00 0.00 H new ATOM 0 HA VAL A 21 4.059 -4.504 5.601 1.00 0.00 H new ATOM 0 HB VAL A 21 5.603 -6.134 7.662 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.375 -7.420 5.712 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.607 -7.499 5.897 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.326 -6.444 4.657 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.619 -5.415 6.447 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.619 -4.358 5.422 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.755 -4.036 7.167 1.00 0.00 H new ATOM 256 N PHE A 22 2.563 -6.566 6.028 1.00 0.00 N ATOM 257 CA PHE A 22 1.443 -7.471 6.258 1.00 0.00 C ATOM 258 C PHE A 22 1.582 -8.734 5.413 1.00 0.00 C ATOM 259 O PHE A 22 2.494 -8.849 4.595 1.00 0.00 O ATOM 260 CB PHE A 22 0.120 -6.772 5.937 1.00 0.00 C ATOM 261 CG PHE A 22 -0.163 -5.590 6.818 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.400 -4.354 6.543 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.991 -5.714 7.922 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.142 -3.264 7.353 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.253 -4.628 8.736 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.687 -3.401 8.450 1.00 0.00 C ATOM 0 H PHE A 22 2.943 -6.597 5.082 1.00 0.00 H new ATOM 0 HA PHE A 22 1.449 -7.756 7.310 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.134 -6.445 4.897 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.694 -7.490 6.034 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.048 -4.241 5.686 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.437 -6.671 8.149 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.588 -2.306 7.129 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.899 -4.739 9.594 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.892 -2.550 9.083 1.00 0.00 H new ATOM 276 N SER A 23 0.671 -9.680 5.619 1.00 0.00 N ATOM 277 CA SER A 23 0.693 -10.937 4.880 1.00 0.00 C ATOM 278 C SER A 23 -0.239 -10.875 3.674 1.00 0.00 C ATOM 279 O SER A 23 0.132 -11.267 2.568 1.00 0.00 O ATOM 280 CB SER A 23 0.289 -12.097 5.792 1.00 0.00 C ATOM 281 OG SER A 23 -1.036 -11.935 6.266 1.00 0.00 O ATOM 0 H SER A 23 -0.092 -9.600 6.292 1.00 0.00 H new ATOM 0 HA SER A 23 1.710 -11.102 4.523 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.371 -13.038 5.247 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.976 -12.156 6.636 1.00 0.00 H new ATOM 0 HG SER A 23 -1.271 -12.690 6.845 1.00 0.00 H new ATOM 287 N ARG A 24 -1.452 -10.381 3.897 1.00 0.00 N ATOM 288 CA ARG A 24 -2.439 -10.268 2.830 1.00 0.00 C ATOM 289 C ARG A 24 -2.854 -8.814 2.624 1.00 0.00 C ATOM 290 O ARG A 24 -3.152 -8.100 3.582 1.00 0.00 O ATOM 291 CB ARG A 24 -3.669 -11.120 3.152 1.00 0.00 C ATOM 292 CG ARG A 24 -3.347 -12.584 3.399 1.00 0.00 C ATOM 293 CD ARG A 24 -4.476 -13.285 4.140 1.00 0.00 C ATOM 294 NE ARG A 24 -4.027 -14.517 4.783 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.694 -15.616 4.115 1.00 0.00 C ATOM 296 NH1 ARG A 24 -3.758 -15.635 2.790 1.00 0.00 N ATOM 297 NH2 ARG A 24 -3.294 -16.697 4.771 1.00 0.00 N ATOM 0 H ARG A 24 -1.775 -10.053 4.807 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.984 -10.632 1.909 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.163 -10.711 4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.378 -11.047 2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.169 -13.084 2.447 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.426 -12.663 3.977 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.888 -12.613 4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.281 -13.513 3.442 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.966 -14.535 5.801 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.063 -14.805 2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.502 -16.480 2.279 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.242 -16.685 5.790 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.039 -17.540 4.257 1.00 0.00 H new ATOM 311 N LYS A 25 -2.871 -8.381 1.368 1.00 0.00 N ATOM 312 CA LYS A 25 -3.250 -7.014 1.034 1.00 0.00 C ATOM 313 C LYS A 25 -4.358 -6.516 1.957 1.00 0.00 C ATOM 314 O LYS A 25 -4.264 -5.427 2.524 1.00 0.00 O ATOM 315 CB LYS A 25 -3.709 -6.930 -0.423 1.00 0.00 C ATOM 316 CG LYS A 25 -4.181 -5.546 -0.834 1.00 0.00 C ATOM 317 CD LYS A 25 -4.427 -5.463 -2.331 1.00 0.00 C ATOM 318 CE LYS A 25 -4.785 -4.048 -2.760 1.00 0.00 C ATOM 319 NZ LYS A 25 -6.212 -3.729 -2.482 1.00 0.00 N ATOM 0 H LYS A 25 -2.626 -8.958 0.564 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.375 -6.378 1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.887 -7.232 -1.072 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.518 -7.643 -0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.098 -5.300 -0.299 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.435 -4.805 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.536 -5.792 -2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.233 -6.143 -2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.145 -3.337 -2.237 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.587 -3.931 -3.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.327 -2.699 -2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.804 -4.079 -3.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.503 -4.186 -1.594 1.00 0.00 H new ATOM 333 N ASP A 26 -5.406 -7.319 2.102 1.00 0.00 N ATOM 334 CA ASP A 26 -6.531 -6.961 2.958 1.00 0.00 C ATOM 335 C ASP A 26 -6.048 -6.275 4.232 1.00 0.00 C ATOM 336 O ASP A 26 -6.409 -5.131 4.507 1.00 0.00 O ATOM 337 CB ASP A 26 -7.347 -8.205 3.312 1.00 0.00 C ATOM 338 CG ASP A 26 -8.800 -7.883 3.599 1.00 0.00 C ATOM 339 OD1 ASP A 26 -9.100 -7.461 4.736 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.636 -8.051 2.688 1.00 0.00 O ATOM 0 H ASP A 26 -5.500 -8.222 1.638 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.165 -6.264 2.410 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.292 -8.918 2.490 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.906 -8.689 4.184 1.00 0.00 H new ATOM 345 N GLN A 27 -5.231 -6.983 5.006 1.00 0.00 N ATOM 346 CA GLN A 27 -4.700 -6.442 6.251 1.00 0.00 C ATOM 347 C GLN A 27 -3.998 -5.109 6.011 1.00 0.00 C ATOM 348 O GLN A 27 -4.045 -4.210 6.852 1.00 0.00 O ATOM 349 CB GLN A 27 -3.729 -7.436 6.891 1.00 0.00 C ATOM 350 CG GLN A 27 -4.330 -8.814 7.117 1.00 0.00 C ATOM 351 CD GLN A 27 -5.730 -8.753 7.694 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.018 -7.936 8.569 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.610 -9.619 7.206 1.00 0.00 N ATOM 0 H GLN A 27 -4.923 -7.932 4.793 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.536 -6.274 6.930 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.849 -7.532 6.255 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.389 -7.036 7.846 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.354 -9.355 6.171 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.688 -9.380 7.792 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.328 -10.279 6.481 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.568 -9.625 7.556 1.00 0.00 H new ATOM 362 N LEU A 28 -3.347 -4.989 4.860 1.00 0.00 N ATOM 363 CA LEU A 28 -2.634 -3.766 4.509 1.00 0.00 C ATOM 364 C LEU A 28 -3.610 -2.626 4.233 1.00 0.00 C ATOM 365 O LEU A 28 -3.382 -1.487 4.641 1.00 0.00 O ATOM 366 CB LEU A 28 -1.749 -4.001 3.283 1.00 0.00 C ATOM 367 CG LEU A 28 -0.873 -2.825 2.852 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.478 -2.882 3.548 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.695 -2.818 1.340 1.00 0.00 C ATOM 0 H LEU A 28 -3.298 -5.723 4.154 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.006 -3.486 5.355 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.102 -4.855 3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.389 -4.277 2.445 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.371 -1.900 3.144 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.088 -2.037 3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.333 -2.838 4.627 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.983 -3.812 3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.069 -1.974 1.051 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.220 -3.747 1.025 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.669 -2.728 0.859 1.00 0.00 H new ATOM 381 N VAL A 29 -4.700 -2.942 3.540 1.00 0.00 N ATOM 382 CA VAL A 29 -5.713 -1.946 3.213 1.00 0.00 C ATOM 383 C VAL A 29 -6.352 -1.377 4.475 1.00 0.00 C ATOM 384 O VAL A 29 -6.561 -0.169 4.587 1.00 0.00 O ATOM 385 CB VAL A 29 -6.815 -2.540 2.316 1.00 0.00 C ATOM 386 CG1 VAL A 29 -7.895 -1.505 2.040 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.219 -3.060 1.016 1.00 0.00 C ATOM 0 H VAL A 29 -4.904 -3.880 3.194 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.207 -1.146 2.673 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.274 -3.378 2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.665 -1.943 1.405 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.341 -1.184 2.982 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.454 -0.645 1.536 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.011 -3.476 0.394 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.733 -2.241 0.485 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.485 -3.835 1.237 1.00 0.00 H new ATOM 397 N SER A 30 -6.661 -2.256 5.423 1.00 0.00 N ATOM 398 CA SER A 30 -7.280 -1.843 6.677 1.00 0.00 C ATOM 399 C SER A 30 -6.327 -0.973 7.492 1.00 0.00 C ATOM 400 O SER A 30 -6.751 -0.230 8.378 1.00 0.00 O ATOM 401 CB SER A 30 -7.695 -3.068 7.494 1.00 0.00 C ATOM 402 OG SER A 30 -8.933 -3.587 7.041 1.00 0.00 O ATOM 0 H SER A 30 -6.493 -3.259 5.346 1.00 0.00 H new ATOM 0 HA SER A 30 -8.168 -1.256 6.440 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.926 -3.837 7.419 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.774 -2.797 8.547 1.00 0.00 H new ATOM 0 HG SER A 30 -9.175 -4.370 7.578 1.00 0.00 H new ATOM 408 N HIS A 31 -5.038 -1.070 7.185 1.00 0.00 N ATOM 409 CA HIS A 31 -4.024 -0.292 7.888 1.00 0.00 C ATOM 410 C HIS A 31 -3.791 1.048 7.196 1.00 0.00 C ATOM 411 O HIS A 31 -3.916 2.105 7.814 1.00 0.00 O ATOM 412 CB HIS A 31 -2.712 -1.074 7.964 1.00 0.00 C ATOM 413 CG HIS A 31 -1.515 -0.213 8.227 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.144 0.193 9.492 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.603 0.318 7.380 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.056 0.938 9.410 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.293 1.029 8.139 1.00 0.00 N ATOM 0 H HIS A 31 -4.671 -1.679 6.454 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.384 -0.102 8.899 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.790 -1.823 8.752 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.564 -1.611 7.027 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.633 -0.045 10.355 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.584 0.204 6.306 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.461 1.395 10.241 1.00 0.00 H new ATOM 425 N GLN A 32 -3.451 0.994 5.912 1.00 0.00 N ATOM 426 CA GLN A 32 -3.199 2.204 5.138 1.00 0.00 C ATOM 427 C GLN A 32 -4.295 3.238 5.373 1.00 0.00 C ATOM 428 O GLN A 32 -4.087 4.435 5.174 1.00 0.00 O ATOM 429 CB GLN A 32 -3.107 1.871 3.648 1.00 0.00 C ATOM 430 CG GLN A 32 -1.778 1.251 3.245 1.00 0.00 C ATOM 431 CD GLN A 32 -1.536 1.313 1.749 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.449 2.394 1.167 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.424 0.149 1.119 1.00 0.00 N ATOM 0 H GLN A 32 -3.344 0.126 5.386 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.250 2.626 5.468 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.913 1.185 3.387 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.264 2.782 3.070 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.969 1.767 3.762 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.753 0.211 3.571 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.503 -0.723 1.642 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.259 0.128 0.113 1.00 0.00 H new ATOM 442 N LYS A 33 -5.464 2.769 5.797 1.00 0.00 N ATOM 443 CA LYS A 33 -6.594 3.653 6.060 1.00 0.00 C ATOM 444 C LYS A 33 -6.224 4.717 7.088 1.00 0.00 C ATOM 445 O LYS A 33 -6.487 5.904 6.891 1.00 0.00 O ATOM 446 CB LYS A 33 -7.795 2.844 6.556 1.00 0.00 C ATOM 447 CG LYS A 33 -8.615 2.225 5.438 1.00 0.00 C ATOM 448 CD LYS A 33 -10.014 1.862 5.908 1.00 0.00 C ATOM 449 CE LYS A 33 -10.030 0.522 6.626 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.333 0.272 7.303 1.00 0.00 N ATOM 0 H LYS A 33 -5.654 1.781 5.966 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.859 4.151 5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.441 2.053 7.217 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.438 3.492 7.151 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.680 2.923 4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.111 1.332 5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.388 2.638 6.576 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.688 1.826 5.053 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.833 -0.276 5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.227 0.495 7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.304 -0.651 7.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.509 1.020 8.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.097 0.273 6.597 1.00 0.00 H new ATOM 464 N THR A 34 -5.611 4.285 8.186 1.00 0.00 N ATOM 465 CA THR A 34 -5.205 5.201 9.245 1.00 0.00 C ATOM 466 C THR A 34 -4.610 6.480 8.667 1.00 0.00 C ATOM 467 O THR A 34 -4.724 7.553 9.262 1.00 0.00 O ATOM 468 CB THR A 34 -4.175 4.549 10.187 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.824 5.460 11.234 1.00 0.00 O ATOM 470 CG2 THR A 34 -2.925 4.141 9.422 1.00 0.00 C ATOM 0 H THR A 34 -5.385 3.307 8.365 1.00 0.00 H new ATOM 0 HA THR A 34 -6.102 5.445 9.813 1.00 0.00 H new ATOM 0 HB THR A 34 -4.625 3.655 10.619 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.170 5.038 11.829 1.00 0.00 H new ATOM 0 HG21 THR A 34 -2.212 3.683 10.108 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.192 3.425 8.644 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.474 5.022 8.965 1.00 0.00 H new ATOM 478 N HIS A 35 -3.977 6.361 7.505 1.00 0.00 N ATOM 479 CA HIS A 35 -3.365 7.509 6.846 1.00 0.00 C ATOM 480 C HIS A 35 -4.354 8.183 5.900 1.00 0.00 C ATOM 481 O HIS A 35 -3.992 8.594 4.797 1.00 0.00 O ATOM 482 CB HIS A 35 -2.118 7.077 6.075 1.00 0.00 C ATOM 483 CG HIS A 35 -1.208 6.183 6.861 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.593 6.576 8.030 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.812 4.908 6.639 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.144 5.582 8.493 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.028 4.558 7.668 1.00 0.00 N ATOM 0 H HIS A 35 -3.874 5.481 7.000 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.077 8.226 7.614 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.424 6.561 5.165 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.565 7.965 5.767 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.691 7.491 8.469 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.102 4.282 5.808 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.740 5.604 9.393 1.00 0.00 H new