USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 176 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 31:sc= 0.426 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.391 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.3 K(o=-2.1,f=-4.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.132 K(o=-2.1,f=-6.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 35:sc= 0.653 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -57:sc= 0.543 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.679 X(o=-0.68,f=-0.37) USER MOD Single : A 34 THR OG1 : rot -88:sc= 1.25 USER MOD Single : A 36 THR OG1 : rot -33:sc= 0.079 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.332 -3.980 -10.106 1.00 0.00 N ATOM 140 CA TYR A 13 -6.426 -3.046 -9.447 1.00 0.00 C ATOM 141 C TYR A 13 -5.254 -3.785 -8.807 1.00 0.00 C ATOM 142 O TYR A 13 -5.389 -4.375 -7.736 1.00 0.00 O ATOM 143 CB TYR A 13 -7.175 -2.239 -8.385 1.00 0.00 C ATOM 144 CG TYR A 13 -8.420 -1.559 -8.908 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.332 -0.470 -9.766 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.684 -2.006 -8.544 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.467 0.155 -10.245 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.825 -1.388 -9.020 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.711 -0.307 -9.870 1.00 0.00 C ATOM 150 OH TYR A 13 -11.843 0.312 -10.346 1.00 0.00 O ATOM 0 HA TYR A 13 -6.035 -2.365 -10.202 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.450 -2.902 -7.564 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.504 -1.484 -7.974 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.360 -0.106 -10.064 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.777 -2.851 -7.878 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.380 1.002 -10.910 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.800 -1.749 -8.728 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.637 -0.137 -9.987 1.00 0.00 H new ATOM 160 N GLN A 14 -4.105 -3.746 -9.474 1.00 0.00 N ATOM 161 CA GLN A 14 -2.908 -4.411 -8.971 1.00 0.00 C ATOM 162 C GLN A 14 -1.670 -3.551 -9.201 1.00 0.00 C ATOM 163 O GLN A 14 -1.208 -3.399 -10.332 1.00 0.00 O ATOM 164 CB GLN A 14 -2.732 -5.771 -9.650 1.00 0.00 C ATOM 165 CG GLN A 14 -1.559 -6.573 -9.110 1.00 0.00 C ATOM 166 CD GLN A 14 -1.127 -7.681 -10.050 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.957 -8.427 -10.571 1.00 0.00 O ATOM 168 NE2 GLN A 14 0.177 -7.795 -10.272 1.00 0.00 N ATOM 0 H GLN A 14 -3.977 -3.262 -10.363 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.029 -4.561 -7.898 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.646 -6.351 -9.525 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.595 -5.618 -10.721 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.717 -5.904 -8.933 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.832 -7.005 -8.147 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.829 -7.155 -9.819 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.526 -8.523 -10.896 1.00 0.00 H new ATOM 177 N CYS A 15 -1.138 -2.989 -8.120 1.00 0.00 N ATOM 178 CA CYS A 15 0.047 -2.143 -8.203 1.00 0.00 C ATOM 179 C CYS A 15 1.118 -2.791 -9.075 1.00 0.00 C ATOM 180 O CYS A 15 1.521 -3.930 -8.838 1.00 0.00 O ATOM 181 CB CYS A 15 0.605 -1.874 -6.804 1.00 0.00 C ATOM 182 SG CYS A 15 2.154 -0.915 -6.794 1.00 0.00 S ATOM 0 H CYS A 15 -1.509 -3.104 -7.177 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.243 -1.197 -8.659 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.145 -1.339 -6.222 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.777 -2.827 -6.303 1.00 0.00 H new ATOM 0 HG CYS A 15 2.172 -0.108 -7.813 1.00 0.00 H new ATOM 187 N SER A 16 1.576 -2.057 -10.084 1.00 0.00 N ATOM 188 CA SER A 16 2.598 -2.560 -10.993 1.00 0.00 C ATOM 189 C SER A 16 3.972 -2.008 -10.625 1.00 0.00 C ATOM 190 O SER A 16 4.807 -1.762 -11.495 1.00 0.00 O ATOM 191 CB SER A 16 2.256 -2.186 -12.437 1.00 0.00 C ATOM 192 OG SER A 16 2.209 -0.779 -12.601 1.00 0.00 O ATOM 0 H SER A 16 1.255 -1.112 -10.292 1.00 0.00 H new ATOM 0 HA SER A 16 2.626 -3.646 -10.903 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.000 -2.609 -13.112 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.294 -2.620 -12.710 1.00 0.00 H new ATOM 0 HG SER A 16 2.885 -0.360 -12.028 1.00 0.00 H new ATOM 198 N GLU A 17 4.199 -1.817 -9.329 1.00 0.00 N ATOM 199 CA GLU A 17 5.471 -1.294 -8.846 1.00 0.00 C ATOM 200 C GLU A 17 6.077 -2.221 -7.795 1.00 0.00 C ATOM 201 O GLU A 17 7.288 -2.439 -7.768 1.00 0.00 O ATOM 202 CB GLU A 17 5.281 0.106 -8.257 1.00 0.00 C ATOM 203 CG GLU A 17 5.151 1.195 -9.309 1.00 0.00 C ATOM 204 CD GLU A 17 3.793 1.195 -9.983 1.00 0.00 C ATOM 205 OE1 GLU A 17 2.777 1.340 -9.271 1.00 0.00 O ATOM 206 OE2 GLU A 17 3.745 1.050 -11.222 1.00 0.00 O ATOM 0 H GLU A 17 3.519 -2.017 -8.596 1.00 0.00 H new ATOM 0 HA GLU A 17 6.155 -1.235 -9.692 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.389 0.110 -7.630 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.127 0.337 -7.610 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.322 2.166 -8.844 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.927 1.061 -10.063 1.00 0.00 H new ATOM 213 N CYS A 18 5.225 -2.764 -6.932 1.00 0.00 N ATOM 214 CA CYS A 18 5.674 -3.666 -5.879 1.00 0.00 C ATOM 215 C CYS A 18 4.956 -5.009 -5.971 1.00 0.00 C ATOM 216 O CYS A 18 5.572 -6.066 -5.838 1.00 0.00 O ATOM 217 CB CYS A 18 5.433 -3.039 -4.504 1.00 0.00 C ATOM 218 SG CYS A 18 3.675 -2.770 -4.108 1.00 0.00 S ATOM 0 H CYS A 18 4.219 -2.595 -6.942 1.00 0.00 H new ATOM 0 HA CYS A 18 6.743 -3.835 -6.011 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.872 -3.682 -3.741 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.956 -2.084 -4.455 1.00 0.00 H new ATOM 0 HG CYS A 18 3.116 -2.081 -5.059 1.00 0.00 H new ATOM 223 N GLY A 19 3.647 -4.960 -6.199 1.00 0.00 N ATOM 224 CA GLY A 19 2.866 -6.179 -6.305 1.00 0.00 C ATOM 225 C GLY A 19 1.742 -6.237 -5.290 1.00 0.00 C ATOM 226 O GLY A 19 1.334 -7.318 -4.865 1.00 0.00 O ATOM 0 H GLY A 19 3.113 -4.098 -6.312 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.449 -6.253 -7.309 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.521 -7.040 -6.167 1.00 0.00 H new ATOM 230 N LYS A 20 1.239 -5.071 -4.898 1.00 0.00 N ATOM 231 CA LYS A 20 0.156 -4.992 -3.925 1.00 0.00 C ATOM 232 C LYS A 20 -1.202 -5.010 -4.620 1.00 0.00 C ATOM 233 O LYS A 20 -1.335 -4.550 -5.754 1.00 0.00 O ATOM 234 CB LYS A 20 0.292 -3.723 -3.081 1.00 0.00 C ATOM 235 CG LYS A 20 -0.409 -3.809 -1.736 1.00 0.00 C ATOM 236 CD LYS A 20 0.512 -4.364 -0.662 1.00 0.00 C ATOM 237 CE LYS A 20 1.281 -3.256 0.040 1.00 0.00 C ATOM 238 NZ LYS A 20 2.296 -3.798 0.985 1.00 0.00 N ATOM 0 H LYS A 20 1.565 -4.167 -5.240 1.00 0.00 H new ATOM 0 HA LYS A 20 0.223 -5.863 -3.273 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.350 -3.517 -2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.114 -2.880 -3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.757 -2.819 -1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.291 -4.444 -1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.074 -4.921 0.069 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.214 -5.067 -1.111 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.775 -2.630 -0.703 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.584 -2.618 0.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.799 -3.011 1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.823 -4.375 1.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.977 -4.387 0.463 1.00 0.00 H new ATOM 252 N SER A 21 -2.207 -5.543 -3.933 1.00 0.00 N ATOM 253 CA SER A 21 -3.554 -5.623 -4.486 1.00 0.00 C ATOM 254 C SER A 21 -4.554 -4.905 -3.585 1.00 0.00 C ATOM 255 O SER A 21 -4.267 -4.621 -2.422 1.00 0.00 O ATOM 256 CB SER A 21 -3.969 -7.085 -4.664 1.00 0.00 C ATOM 257 OG SER A 21 -3.008 -7.798 -5.424 1.00 0.00 O ATOM 0 H SER A 21 -2.114 -5.926 -2.992 1.00 0.00 H new ATOM 0 HA SER A 21 -3.551 -5.133 -5.459 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.086 -7.555 -3.687 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.939 -7.134 -5.160 1.00 0.00 H new ATOM 0 HG SER A 21 -3.295 -8.730 -5.523 1.00 0.00 H new ATOM 263 N PHE A 22 -5.730 -4.614 -4.131 1.00 0.00 N ATOM 264 CA PHE A 22 -6.774 -3.928 -3.379 1.00 0.00 C ATOM 265 C PHE A 22 -8.146 -4.184 -3.995 1.00 0.00 C ATOM 266 O PHE A 22 -8.254 -4.740 -5.087 1.00 0.00 O ATOM 267 CB PHE A 22 -6.495 -2.424 -3.334 1.00 0.00 C ATOM 268 CG PHE A 22 -5.043 -2.089 -3.145 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.176 -2.072 -4.226 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.544 -1.792 -1.887 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.840 -1.764 -4.057 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.209 -1.482 -1.712 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.355 -1.469 -2.797 1.00 0.00 C ATOM 0 H PHE A 22 -5.984 -4.843 -5.092 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.773 -4.321 -2.362 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.847 -1.969 -4.260 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.071 -1.980 -2.522 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.549 -2.302 -5.213 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.206 -1.803 -1.034 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.176 -1.754 -4.908 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.833 -1.250 -0.726 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.311 -1.229 -2.661 1.00 0.00 H new ATOM 283 N SER A 23 -9.192 -3.774 -3.285 1.00 0.00 N ATOM 284 CA SER A 23 -10.558 -3.963 -3.759 1.00 0.00 C ATOM 285 C SER A 23 -11.138 -2.652 -4.281 1.00 0.00 C ATOM 286 O SER A 23 -12.285 -2.310 -3.997 1.00 0.00 O ATOM 287 CB SER A 23 -11.440 -4.511 -2.635 1.00 0.00 C ATOM 288 OG SER A 23 -12.736 -4.828 -3.111 1.00 0.00 O ATOM 0 H SER A 23 -9.120 -3.309 -2.380 1.00 0.00 H new ATOM 0 HA SER A 23 -10.535 -4.683 -4.577 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.978 -5.401 -2.208 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.513 -3.775 -1.835 1.00 0.00 H new ATOM 0 HG SER A 23 -13.140 -4.032 -3.515 1.00 0.00 H new ATOM 294 N GLY A 24 -10.334 -1.920 -5.047 1.00 0.00 N ATOM 295 CA GLY A 24 -10.784 -0.654 -5.597 1.00 0.00 C ATOM 296 C GLY A 24 -9.634 0.281 -5.914 1.00 0.00 C ATOM 297 O GLY A 24 -8.524 0.105 -5.410 1.00 0.00 O ATOM 0 H GLY A 24 -9.380 -2.181 -5.296 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.359 -0.839 -6.505 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.456 -0.171 -4.887 1.00 0.00 H new ATOM 301 N SER A 25 -9.897 1.278 -6.753 1.00 0.00 N ATOM 302 CA SER A 25 -8.874 2.242 -7.141 1.00 0.00 C ATOM 303 C SER A 25 -8.511 3.150 -5.969 1.00 0.00 C ATOM 304 O SER A 25 -7.335 3.353 -5.669 1.00 0.00 O ATOM 305 CB SER A 25 -9.358 3.083 -8.323 1.00 0.00 C ATOM 306 OG SER A 25 -8.446 4.129 -8.612 1.00 0.00 O ATOM 0 H SER A 25 -10.810 1.439 -7.177 1.00 0.00 H new ATOM 0 HA SER A 25 -7.983 1.690 -7.439 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.478 2.448 -9.201 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.338 3.503 -8.097 1.00 0.00 H new ATOM 0 HG SER A 25 -8.777 4.651 -9.372 1.00 0.00 H new ATOM 312 N TYR A 26 -9.530 3.693 -5.313 1.00 0.00 N ATOM 313 CA TYR A 26 -9.320 4.581 -4.176 1.00 0.00 C ATOM 314 C TYR A 26 -8.177 4.081 -3.297 1.00 0.00 C ATOM 315 O TYR A 26 -7.347 4.864 -2.834 1.00 0.00 O ATOM 316 CB TYR A 26 -10.601 4.697 -3.348 1.00 0.00 C ATOM 317 CG TYR A 26 -10.657 5.940 -2.490 1.00 0.00 C ATOM 318 CD1 TYR A 26 -10.135 5.944 -1.203 1.00 0.00 C ATOM 319 CD2 TYR A 26 -11.233 7.112 -2.967 1.00 0.00 C ATOM 320 CE1 TYR A 26 -10.185 7.078 -0.415 1.00 0.00 C ATOM 321 CE2 TYR A 26 -11.286 8.251 -2.187 1.00 0.00 C ATOM 322 CZ TYR A 26 -10.761 8.229 -0.912 1.00 0.00 C ATOM 323 OH TYR A 26 -10.812 9.361 -0.131 1.00 0.00 O ATOM 0 H TYR A 26 -10.510 3.534 -5.549 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.054 5.565 -4.562 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.459 4.690 -4.020 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.690 3.819 -2.708 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.682 5.045 -0.811 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -11.646 7.132 -3.965 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.776 7.063 0.584 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -11.736 9.153 -2.574 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.248 10.083 -0.630 1.00 0.00 H new ATOM 333 N ARG A 27 -8.141 2.772 -3.073 1.00 0.00 N ATOM 334 CA ARG A 27 -7.102 2.166 -2.250 1.00 0.00 C ATOM 335 C ARG A 27 -5.769 2.135 -2.993 1.00 0.00 C ATOM 336 O ARG A 27 -4.757 2.630 -2.496 1.00 0.00 O ATOM 337 CB ARG A 27 -7.505 0.747 -1.845 1.00 0.00 C ATOM 338 CG ARG A 27 -8.705 0.697 -0.914 1.00 0.00 C ATOM 339 CD ARG A 27 -8.299 0.935 0.532 1.00 0.00 C ATOM 340 NE ARG A 27 -8.294 2.355 0.873 1.00 0.00 N ATOM 341 CZ ARG A 27 -9.397 3.063 1.088 1.00 0.00 C ATOM 342 NH1 ARG A 27 -10.588 2.485 0.999 1.00 0.00 N ATOM 343 NH2 ARG A 27 -9.312 4.351 1.394 1.00 0.00 N ATOM 0 H ARG A 27 -8.820 2.110 -3.450 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.984 2.773 -1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.729 0.172 -2.743 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.658 0.263 -1.359 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.433 1.449 -1.217 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.194 -0.273 -1.001 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.986 0.406 1.193 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.307 0.518 0.703 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.394 2.829 0.950 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.658 1.495 0.765 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.434 3.031 1.165 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.398 4.799 1.464 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.160 4.893 1.559 1.00 0.00 H new ATOM 357 N LEU A 28 -5.776 1.549 -4.186 1.00 0.00 N ATOM 358 CA LEU A 28 -4.568 1.453 -4.998 1.00 0.00 C ATOM 359 C LEU A 28 -3.786 2.762 -4.967 1.00 0.00 C ATOM 360 O LEU A 28 -2.652 2.810 -4.489 1.00 0.00 O ATOM 361 CB LEU A 28 -4.927 1.093 -6.441 1.00 0.00 C ATOM 362 CG LEU A 28 -3.754 0.972 -7.414 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.215 -0.450 -7.425 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.176 1.395 -8.813 1.00 0.00 C ATOM 0 H LEU A 28 -6.605 1.134 -4.612 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.940 0.666 -4.580 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.467 0.146 -6.435 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.613 1.849 -6.823 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.959 1.638 -7.079 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.381 -0.517 -8.123 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.874 -0.718 -6.425 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.004 -1.136 -7.735 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.329 1.302 -9.492 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.988 0.755 -9.157 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.514 2.431 -8.793 1.00 0.00 H new ATOM 376 N THR A 29 -4.399 3.824 -5.480 1.00 0.00 N ATOM 377 CA THR A 29 -3.761 5.134 -5.511 1.00 0.00 C ATOM 378 C THR A 29 -3.204 5.507 -4.142 1.00 0.00 C ATOM 379 O THR A 29 -2.036 5.875 -4.017 1.00 0.00 O ATOM 380 CB THR A 29 -4.746 6.228 -5.966 1.00 0.00 C ATOM 381 OG1 THR A 29 -4.054 7.471 -6.134 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.870 6.399 -4.955 1.00 0.00 C ATOM 0 H THR A 29 -5.337 3.802 -5.880 1.00 0.00 H new ATOM 0 HA THR A 29 -2.943 5.070 -6.228 1.00 0.00 H new ATOM 0 HB THR A 29 -5.180 5.923 -6.918 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.686 8.161 -6.425 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.553 7.177 -5.298 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.413 5.459 -4.852 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.451 6.684 -3.990 1.00 0.00 H new ATOM 390 N GLN A 30 -4.045 5.407 -3.118 1.00 0.00 N ATOM 391 CA GLN A 30 -3.635 5.734 -1.758 1.00 0.00 C ATOM 392 C GLN A 30 -2.337 5.019 -1.394 1.00 0.00 C ATOM 393 O GLN A 30 -1.521 5.540 -0.634 1.00 0.00 O ATOM 394 CB GLN A 30 -4.735 5.355 -0.765 1.00 0.00 C ATOM 395 CG GLN A 30 -5.745 6.465 -0.524 1.00 0.00 C ATOM 396 CD GLN A 30 -5.096 7.756 -0.068 1.00 0.00 C ATOM 397 OE1 GLN A 30 -4.784 7.925 1.112 1.00 0.00 O ATOM 398 NE2 GLN A 30 -4.887 8.677 -1.001 1.00 0.00 N ATOM 0 H GLN A 30 -5.015 5.102 -3.204 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.464 6.809 -1.706 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.258 4.473 -1.134 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.277 5.080 0.185 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.304 6.648 -1.442 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.464 6.139 0.227 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.161 8.496 -1.967 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.453 9.566 -0.752 1.00 0.00 H new ATOM 407 N HIS A 31 -2.154 3.821 -1.941 1.00 0.00 N ATOM 408 CA HIS A 31 -0.955 3.034 -1.674 1.00 0.00 C ATOM 409 C HIS A 31 0.200 3.487 -2.561 1.00 0.00 C ATOM 410 O HIS A 31 1.318 3.689 -2.086 1.00 0.00 O ATOM 411 CB HIS A 31 -1.235 1.548 -1.899 1.00 0.00 C ATOM 412 CG HIS A 31 -0.018 0.760 -2.277 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.810 0.164 -1.349 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.508 0.470 -3.490 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.793 -0.457 -1.975 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.633 -0.287 -3.275 1.00 0.00 N ATOM 0 H HIS A 31 -2.820 3.374 -2.571 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.672 3.189 -0.633 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.663 1.126 -0.990 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.984 1.443 -2.684 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.683 0.198 -0.337 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.116 0.777 -4.448 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.592 -1.010 -1.504 1.00 0.00 H new ATOM 424 N TRP A 32 -0.076 3.642 -3.851 1.00 0.00 N ATOM 425 CA TRP A 32 0.941 4.070 -4.805 1.00 0.00 C ATOM 426 C TRP A 32 1.791 5.196 -4.226 1.00 0.00 C ATOM 427 O TRP A 32 2.994 5.270 -4.477 1.00 0.00 O ATOM 428 CB TRP A 32 0.287 4.526 -6.109 1.00 0.00 C ATOM 429 CG TRP A 32 -0.016 3.398 -7.049 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.640 2.223 -6.744 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.296 3.339 -8.445 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.736 1.437 -7.867 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.170 2.099 -8.924 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.921 4.214 -9.338 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.029 1.714 -10.254 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.061 3.830 -10.658 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.587 2.590 -11.106 1.00 0.00 C ATOM 0 H TRP A 32 -0.996 3.478 -4.261 1.00 0.00 H new ATOM 0 HA TRP A 32 1.591 3.219 -5.012 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.638 5.055 -5.878 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.945 5.238 -6.607 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.005 1.951 -5.764 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.160 0.510 -7.907 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.288 5.173 -9.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.393 0.758 -10.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.544 4.497 -11.356 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.710 2.320 -12.144 1.00 0.00 H new ATOM 448 N ILE A 33 1.158 6.070 -3.451 1.00 0.00 N ATOM 449 CA ILE A 33 1.857 7.192 -2.836 1.00 0.00 C ATOM 450 C ILE A 33 3.023 6.710 -1.980 1.00 0.00 C ATOM 451 O ILE A 33 4.116 7.276 -2.023 1.00 0.00 O ATOM 452 CB ILE A 33 0.909 8.036 -1.964 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.228 8.607 -2.814 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.678 9.155 -1.277 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.377 9.155 -1.996 1.00 0.00 C ATOM 0 H ILE A 33 0.162 6.023 -3.234 1.00 0.00 H new ATOM 0 HA ILE A 33 2.237 7.811 -3.649 1.00 0.00 H new ATOM 0 HB ILE A 33 0.476 7.394 -1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.167 9.401 -3.449 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.603 7.827 -3.476 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.995 9.743 -0.664 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.456 8.727 -0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.135 9.798 -2.029 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.146 9.543 -2.664 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.798 8.359 -1.381 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.016 9.958 -1.353 1.00 0.00 H new ATOM 467 N THR A 34 2.785 5.658 -1.203 1.00 0.00 N ATOM 468 CA THR A 34 3.815 5.098 -0.337 1.00 0.00 C ATOM 469 C THR A 34 5.122 4.900 -1.095 1.00 0.00 C ATOM 470 O THR A 34 6.194 4.820 -0.494 1.00 0.00 O ATOM 471 CB THR A 34 3.373 3.750 0.263 1.00 0.00 C ATOM 472 OG1 THR A 34 3.233 2.774 -0.775 1.00 0.00 O ATOM 473 CG2 THR A 34 2.055 3.896 1.010 1.00 0.00 C ATOM 0 H THR A 34 1.887 5.176 -1.156 1.00 0.00 H new ATOM 0 HA THR A 34 3.971 5.813 0.471 1.00 0.00 H new ATOM 0 HB THR A 34 4.138 3.423 0.968 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.326 2.816 -1.143 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.763 2.931 1.425 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.173 4.618 1.818 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.284 4.244 0.323 1.00 0.00 H new ATOM 481 N HIS A 35 5.027 4.821 -2.419 1.00 0.00 N ATOM 482 CA HIS A 35 6.204 4.634 -3.260 1.00 0.00 C ATOM 483 C HIS A 35 6.946 5.952 -3.459 1.00 0.00 C ATOM 484 O HIS A 35 8.173 5.979 -3.553 1.00 0.00 O ATOM 485 CB HIS A 35 5.801 4.052 -4.615 1.00 0.00 C ATOM 486 CG HIS A 35 5.258 2.659 -4.531 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.869 1.654 -3.810 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.151 2.105 -5.080 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.163 0.543 -3.922 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.115 0.790 -4.687 1.00 0.00 N ATOM 0 H HIS A 35 4.148 4.884 -2.932 1.00 0.00 H new ATOM 0 HA HIS A 35 6.872 3.935 -2.757 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.051 4.699 -5.070 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.668 4.056 -5.275 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.430 2.605 -5.710 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.402 -0.406 -3.466 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.396 0.114 -4.944 1.00 0.00 H new ATOM 498 N THR A 36 6.192 7.045 -3.524 1.00 0.00 N ATOM 499 CA THR A 36 6.777 8.367 -3.714 1.00 0.00 C ATOM 500 C THR A 36 7.106 9.020 -2.377 1.00 0.00 C ATOM 501 O THR A 36 7.913 9.947 -2.310 1.00 0.00 O ATOM 502 CB THR A 36 5.831 9.291 -4.505 1.00 0.00 C ATOM 503 OG1 THR A 36 6.516 10.494 -4.871 1.00 0.00 O ATOM 504 CG2 THR A 36 4.597 9.633 -3.684 1.00 0.00 C ATOM 0 H THR A 36 5.175 7.041 -3.448 1.00 0.00 H new ATOM 0 HA THR A 36 7.696 8.227 -4.283 1.00 0.00 H new ATOM 0 HB THR A 36 5.514 8.765 -5.406 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.167 10.724 -4.176 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.944 10.286 -4.263 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.063 8.717 -3.432 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.899 10.141 -2.768 1.00 0.00 H new