USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 239 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 13 CYS SG : rot -150:sc= -0.0358! USER MOD Set 1.2: A 16 CYS SG : rot 131:sc= -0.25 USER MOD Set 1.3: A 29 CYS SG : rot 137:sc= 0.621 USER MOD Set 1.4: A 32 CYS SG : rot -55:sc= -0.862 USER MOD Set 2.1: A 15 CYS SG : rot -100:sc= -1.88! USER MOD Set 2.2: A 34 SER OG : rot -166:sc= 1.42 USER MOD Single : A 11 TYR OH : rot 77:sc= 0.00183 USER MOD Single : A 14 HIS : no HD1:sc= -0.337 X(o=-0.34,f=-0.64) USER MOD Single : A 17 SER OG : rot 17:sc= 0.903 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.488 1.992 -1.439 1.00 0.00 N ATOM 138 CA ARG A 10 -2.560 3.067 -1.717 1.00 0.00 C ATOM 139 C ARG A 10 -1.560 3.222 -0.573 1.00 0.00 C ATOM 140 O ARG A 10 -1.923 3.580 0.551 1.00 0.00 O ATOM 141 CB ARG A 10 -3.309 4.378 -1.939 1.00 0.00 C ATOM 142 CG ARG A 10 -4.314 4.699 -0.853 1.00 0.00 C ATOM 143 CD ARG A 10 -4.587 6.181 -0.803 1.00 0.00 C ATOM 144 NE ARG A 10 -5.647 6.595 -1.723 1.00 0.00 N ATOM 145 CZ ARG A 10 -5.809 7.847 -2.153 1.00 0.00 C ATOM 146 NH1 ARG A 10 -4.975 8.801 -1.761 1.00 0.00 N ATOM 147 NH2 ARG A 10 -6.810 8.146 -2.971 1.00 0.00 N ATOM 0 HA ARG A 10 -2.014 2.818 -2.627 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.587 5.192 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.826 4.333 -2.898 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.242 4.159 -1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.935 4.361 0.112 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.865 6.460 0.213 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.672 6.722 -1.043 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.300 5.885 -2.055 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.206 8.578 -1.128 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.102 9.757 -2.092 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.457 7.418 -3.272 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.932 9.104 -3.299 1.00 0.00 H new ATOM 161 N TYR A 11 -0.307 2.930 -0.859 1.00 0.00 N ATOM 162 CA TYR A 11 0.755 3.091 0.117 1.00 0.00 C ATOM 163 C TYR A 11 1.845 3.981 -0.430 1.00 0.00 C ATOM 164 O TYR A 11 1.895 4.253 -1.626 1.00 0.00 O ATOM 165 CB TYR A 11 1.361 1.747 0.505 1.00 0.00 C ATOM 166 CG TYR A 11 0.621 1.029 1.606 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.659 0.531 1.409 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.217 0.840 2.844 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.323 -0.137 2.420 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.564 0.175 3.857 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.706 -0.313 3.644 1.00 0.00 C ATOM 172 OH TYR A 11 -1.362 -0.978 4.653 1.00 0.00 O ATOM 0 H TYR A 11 0.003 2.578 -1.765 1.00 0.00 H new ATOM 0 HA TYR A 11 0.315 3.549 1.003 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.389 1.106 -0.376 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.393 1.904 0.819 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.143 0.667 0.453 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.212 1.222 3.017 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.319 -0.520 2.254 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.045 0.037 4.814 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.331 -1.943 4.483 1.00 0.00 H new ATOM 182 N PHE A 12 2.708 4.433 0.450 1.00 0.00 N ATOM 183 CA PHE A 12 3.854 5.216 0.053 1.00 0.00 C ATOM 184 C PHE A 12 5.109 4.625 0.669 1.00 0.00 C ATOM 185 O PHE A 12 5.290 4.664 1.884 1.00 0.00 O ATOM 186 CB PHE A 12 3.673 6.663 0.494 1.00 0.00 C ATOM 187 CG PHE A 12 4.551 7.619 -0.245 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.141 8.128 -1.460 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.781 7.997 0.264 1.00 0.00 C ATOM 190 CE1 PHE A 12 4.940 9.007 -2.162 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.590 8.877 -0.432 1.00 0.00 C ATOM 192 CZ PHE A 12 6.166 9.382 -1.648 1.00 0.00 C ATOM 0 H PHE A 12 2.636 4.270 1.454 1.00 0.00 H new ATOM 0 HA PHE A 12 3.950 5.196 -1.033 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.632 6.952 0.351 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.881 6.739 1.561 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.184 7.835 -1.866 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.112 7.602 1.213 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.608 9.401 -3.111 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.548 9.168 -0.028 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.794 10.070 -2.196 1.00 0.00 H new ATOM 202 N CYS A 13 5.960 4.059 -0.163 1.00 0.00 N ATOM 203 CA CYS A 13 7.171 3.425 0.321 1.00 0.00 C ATOM 204 C CYS A 13 8.191 4.473 0.727 1.00 0.00 C ATOM 205 O CYS A 13 8.430 5.428 0.000 1.00 0.00 O ATOM 206 CB CYS A 13 7.759 2.498 -0.742 1.00 0.00 C ATOM 207 SG CYS A 13 9.366 1.798 -0.290 1.00 0.00 S ATOM 0 H CYS A 13 5.837 4.025 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 13 6.916 2.827 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.058 1.684 -0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.863 3.051 -1.676 1.00 0.00 H new ATOM 0 HG CYS A 13 10.067 1.591 -1.365 1.00 0.00 H new ATOM 212 N HIS A 14 8.783 4.288 1.894 1.00 0.00 N ATOM 213 CA HIS A 14 9.794 5.207 2.395 1.00 0.00 C ATOM 214 C HIS A 14 11.177 4.816 1.894 1.00 0.00 C ATOM 215 O HIS A 14 12.130 5.583 1.992 1.00 0.00 O ATOM 216 CB HIS A 14 9.763 5.248 3.923 1.00 0.00 C ATOM 217 CG HIS A 14 8.830 6.289 4.460 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.097 7.036 5.586 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.626 6.714 4.008 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.100 7.874 5.802 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.196 7.700 4.858 1.00 0.00 N ATOM 0 H HIS A 14 8.581 3.506 2.516 1.00 0.00 H new ATOM 0 HA HIS A 14 9.570 6.205 2.018 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.465 4.270 4.302 1.00 0.00 H new ATOM 0 HB3 HIS A 14 10.769 5.441 4.297 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.102 6.345 3.139 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.036 8.582 6.615 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.320 8.215 4.774 1.00 0.00 H new ATOM 230 N CYS A 15 11.271 3.615 1.353 1.00 0.00 N ATOM 231 CA CYS A 15 12.514 3.125 0.777 1.00 0.00 C ATOM 232 C CYS A 15 12.636 3.571 -0.681 1.00 0.00 C ATOM 233 O CYS A 15 13.731 3.832 -1.176 1.00 0.00 O ATOM 234 CB CYS A 15 12.549 1.601 0.886 1.00 0.00 C ATOM 235 SG CYS A 15 12.374 1.000 2.578 1.00 0.00 S ATOM 0 H CYS A 15 10.495 2.955 1.300 1.00 0.00 H new ATOM 0 HA CYS A 15 13.360 3.540 1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.750 1.182 0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.490 1.236 0.474 1.00 0.00 H new ATOM 0 HG CYS A 15 13.544 0.690 3.052 1.00 0.00 H new ATOM 241 N CYS A 16 11.495 3.665 -1.357 1.00 0.00 N ATOM 242 CA CYS A 16 11.461 4.094 -2.755 1.00 0.00 C ATOM 243 C CYS A 16 10.989 5.543 -2.879 1.00 0.00 C ATOM 244 O CYS A 16 11.138 6.171 -3.924 1.00 0.00 O ATOM 245 CB CYS A 16 10.526 3.205 -3.576 1.00 0.00 C ATOM 246 SG CYS A 16 10.999 1.459 -3.661 1.00 0.00 S ATOM 0 H CYS A 16 10.580 3.450 -0.961 1.00 0.00 H new ATOM 0 HA CYS A 16 12.478 4.011 -3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.523 3.273 -3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.473 3.600 -4.590 1.00 0.00 H new ATOM 0 HG CYS A 16 9.972 0.717 -3.371 1.00 0.00 H new ATOM 251 N SER A 17 10.420 6.046 -1.788 1.00 0.00 N ATOM 252 CA SER A 17 9.786 7.371 -1.722 1.00 0.00 C ATOM 253 C SER A 17 8.784 7.578 -2.857 1.00 0.00 C ATOM 254 O SER A 17 8.677 8.670 -3.419 1.00 0.00 O ATOM 255 CB SER A 17 10.822 8.505 -1.682 1.00 0.00 C ATOM 256 OG SER A 17 11.717 8.458 -2.785 1.00 0.00 O ATOM 0 H SER A 17 10.383 5.539 -0.904 1.00 0.00 H new ATOM 0 HA SER A 17 9.232 7.405 -0.784 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.306 9.465 -1.676 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.390 8.443 -0.754 1.00 0.00 H new ATOM 0 HG SER A 17 11.345 7.881 -3.484 1.00 0.00 H new ATOM 262 N VAL A 18 8.032 6.525 -3.171 1.00 0.00 N ATOM 263 CA VAL A 18 7.013 6.587 -4.213 1.00 0.00 C ATOM 264 C VAL A 18 5.739 5.907 -3.749 1.00 0.00 C ATOM 265 O VAL A 18 5.744 5.135 -2.782 1.00 0.00 O ATOM 266 CB VAL A 18 7.463 5.917 -5.532 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.725 6.557 -6.076 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.665 4.424 -5.340 1.00 0.00 C ATOM 0 H VAL A 18 8.111 5.616 -2.716 1.00 0.00 H new ATOM 0 HA VAL A 18 6.841 7.646 -4.405 1.00 0.00 H new ATOM 0 HB VAL A 18 6.669 6.067 -6.263 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.013 6.062 -7.003 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.542 7.614 -6.270 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.528 6.456 -5.346 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.981 3.976 -6.282 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.430 4.255 -4.582 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.729 3.969 -5.018 1.00 0.00 H new ATOM 278 N GLU A 19 4.658 6.190 -4.455 1.00 0.00 N ATOM 279 CA GLU A 19 3.363 5.618 -4.135 1.00 0.00 C ATOM 280 C GLU A 19 3.268 4.216 -4.727 1.00 0.00 C ATOM 281 O GLU A 19 3.531 4.016 -5.913 1.00 0.00 O ATOM 282 CB GLU A 19 2.243 6.499 -4.684 1.00 0.00 C ATOM 283 CG GLU A 19 0.982 6.461 -3.850 1.00 0.00 C ATOM 284 CD GLU A 19 -0.228 6.977 -4.596 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.369 8.209 -4.729 1.00 0.00 O ATOM 286 OE2 GLU A 19 -1.044 6.153 -5.055 1.00 0.00 O ATOM 0 H GLU A 19 4.653 6.817 -5.259 1.00 0.00 H new ATOM 0 HA GLU A 19 3.255 5.560 -3.052 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.598 7.528 -4.745 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.007 6.182 -5.700 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.795 5.437 -3.528 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.129 7.057 -2.949 1.00 0.00 H new ATOM 293 N ILE A 20 2.896 3.254 -3.900 1.00 0.00 N ATOM 294 CA ILE A 20 2.891 1.852 -4.297 1.00 0.00 C ATOM 295 C ILE A 20 1.606 1.157 -3.883 1.00 0.00 C ATOM 296 O ILE A 20 0.802 1.696 -3.118 1.00 0.00 O ATOM 297 CB ILE A 20 4.057 1.072 -3.653 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.983 1.191 -2.131 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.399 1.565 -4.168 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.126 -0.132 -1.417 1.00 0.00 C ATOM 0 H ILE A 20 2.591 3.418 -2.941 1.00 0.00 H new ATOM 0 HA ILE A 20 2.990 1.853 -5.383 1.00 0.00 H new ATOM 0 HB ILE A 20 3.965 0.022 -3.930 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.767 1.867 -1.789 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.030 1.643 -1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.201 0.997 -3.696 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.446 1.430 -5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.514 2.622 -3.929 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.064 0.027 -0.340 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.327 -0.803 -1.731 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.091 -0.576 -1.663 1.00 0.00 H new ATOM 312 N VAL A 21 1.428 -0.036 -4.415 1.00 0.00 N ATOM 313 CA VAL A 21 0.400 -0.950 -3.963 1.00 0.00 C ATOM 314 C VAL A 21 1.081 -2.212 -3.419 1.00 0.00 C ATOM 315 O VAL A 21 1.688 -2.979 -4.171 1.00 0.00 O ATOM 316 CB VAL A 21 -0.585 -1.297 -5.104 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.169 -1.667 -6.372 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.527 -2.418 -4.688 1.00 0.00 C ATOM 0 H VAL A 21 1.997 -0.400 -5.179 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.187 -0.478 -3.175 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.187 -0.412 -5.312 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.543 -1.907 -7.162 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.788 -0.827 -6.685 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.803 -2.533 -6.179 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.209 -2.643 -5.508 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.948 -3.308 -4.444 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.100 -2.107 -3.814 1.00 0.00 H new ATOM 328 N PRO A 22 1.030 -2.414 -2.097 1.00 0.00 N ATOM 329 CA PRO A 22 1.776 -3.480 -1.421 1.00 0.00 C ATOM 330 C PRO A 22 1.337 -4.871 -1.825 1.00 0.00 C ATOM 331 O PRO A 22 0.178 -5.099 -2.175 1.00 0.00 O ATOM 332 CB PRO A 22 1.457 -3.268 0.061 1.00 0.00 C ATOM 333 CG PRO A 22 0.953 -1.881 0.149 1.00 0.00 C ATOM 334 CD PRO A 22 0.242 -1.624 -1.143 1.00 0.00 C ATOM 0 HA PRO A 22 2.835 -3.424 -1.674 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.711 -3.982 0.410 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.344 -3.406 0.679 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.278 -1.763 0.997 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.772 -1.176 0.292 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.798 -1.949 -1.107 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.236 -0.565 -1.400 1.00 0.00 H new ATOM 342 N ARG A 23 2.277 -5.801 -1.772 1.00 0.00 N ATOM 343 CA ARG A 23 1.952 -7.204 -1.903 1.00 0.00 C ATOM 344 C ARG A 23 1.291 -7.642 -0.604 1.00 0.00 C ATOM 345 O ARG A 23 1.971 -7.919 0.376 1.00 0.00 O ATOM 346 CB ARG A 23 3.224 -8.014 -2.165 1.00 0.00 C ATOM 347 CG ARG A 23 3.931 -7.635 -3.458 1.00 0.00 C ATOM 348 CD ARG A 23 5.195 -8.452 -3.659 1.00 0.00 C ATOM 349 NE ARG A 23 5.951 -8.028 -4.841 1.00 0.00 N ATOM 350 CZ ARG A 23 7.203 -8.414 -5.095 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.820 -9.256 -4.271 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.834 -7.967 -6.175 1.00 0.00 N ATOM 0 H ARG A 23 3.269 -5.606 -1.639 1.00 0.00 H new ATOM 0 HA ARG A 23 1.277 -7.370 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.911 -7.875 -1.331 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.970 -9.074 -2.196 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.258 -7.790 -4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.181 -6.574 -3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.827 -8.362 -2.775 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.932 -9.505 -3.757 1.00 0.00 H new ATOM 0 HE ARG A 23 5.495 -7.403 -5.506 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.336 -9.607 -3.444 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.777 -9.551 -4.466 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.362 -7.327 -6.813 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.791 -8.264 -6.366 1.00 0.00 H new ATOM 366 N LEU A 24 -0.032 -7.699 -0.620 1.00 0.00 N ATOM 367 CA LEU A 24 -0.835 -7.788 0.599 1.00 0.00 C ATOM 368 C LEU A 24 -0.441 -8.946 1.529 1.00 0.00 C ATOM 369 O LEU A 24 -0.306 -8.729 2.734 1.00 0.00 O ATOM 370 CB LEU A 24 -2.316 -7.855 0.239 1.00 0.00 C ATOM 371 CG LEU A 24 -3.189 -6.799 0.914 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.334 -7.087 2.400 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.609 -5.407 0.698 1.00 0.00 C ATOM 0 H LEU A 24 -0.584 -7.685 -1.478 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.632 -6.882 1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.418 -7.753 -0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.695 -8.842 0.503 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.179 -6.837 0.459 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.960 -6.322 2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.796 -8.065 2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.350 -7.081 2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.245 -4.668 1.186 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.606 -5.361 1.123 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.560 -5.195 -0.370 1.00 0.00 H new ATOM 385 N PRO A 25 -0.249 -10.183 1.016 1.00 0.00 N ATOM 386 CA PRO A 25 0.154 -11.325 1.852 1.00 0.00 C ATOM 387 C PRO A 25 1.461 -11.086 2.616 1.00 0.00 C ATOM 388 O PRO A 25 1.701 -11.701 3.655 1.00 0.00 O ATOM 389 CB PRO A 25 0.329 -12.457 0.839 1.00 0.00 C ATOM 390 CG PRO A 25 -0.556 -12.083 -0.288 1.00 0.00 C ATOM 391 CD PRO A 25 -0.441 -10.595 -0.390 1.00 0.00 C ATOM 0 HA PRO A 25 -0.582 -11.529 2.629 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.367 -12.545 0.517 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.045 -13.419 1.265 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.244 -12.568 -1.213 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.585 -12.388 -0.100 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.399 -10.297 -1.017 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.336 -10.149 -0.823 1.00 0.00 H new ATOM 399 N ASP A 26 2.303 -10.196 2.106 1.00 0.00 N ATOM 400 CA ASP A 26 3.579 -9.903 2.756 1.00 0.00 C ATOM 401 C ASP A 26 3.588 -8.505 3.365 1.00 0.00 C ATOM 402 O ASP A 26 4.404 -8.198 4.233 1.00 0.00 O ATOM 403 CB ASP A 26 4.743 -10.031 1.768 1.00 0.00 C ATOM 404 CG ASP A 26 5.090 -11.466 1.435 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.746 -12.128 2.264 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.726 -11.937 0.335 1.00 0.00 O ATOM 0 H ASP A 26 2.130 -9.667 1.251 1.00 0.00 H new ATOM 0 HA ASP A 26 3.703 -10.635 3.554 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.490 -9.503 0.849 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.621 -9.540 2.186 1.00 0.00 H new ATOM 411 N TYR A 27 2.667 -7.669 2.890 1.00 0.00 N ATOM 412 CA TYR A 27 2.588 -6.262 3.275 1.00 0.00 C ATOM 413 C TYR A 27 3.900 -5.536 3.017 1.00 0.00 C ATOM 414 O TYR A 27 4.341 -4.716 3.823 1.00 0.00 O ATOM 415 CB TYR A 27 2.175 -6.101 4.740 1.00 0.00 C ATOM 416 CG TYR A 27 0.693 -5.873 4.929 1.00 0.00 C ATOM 417 CD1 TYR A 27 0.027 -4.894 4.200 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.039 -6.627 5.835 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.323 -4.672 4.370 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.393 -6.410 6.013 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.028 -5.431 5.278 1.00 0.00 C ATOM 422 OH TYR A 27 -3.374 -5.213 5.453 1.00 0.00 O ATOM 0 H TYR A 27 1.949 -7.951 2.222 1.00 0.00 H new ATOM 0 HA TYR A 27 1.818 -5.808 2.651 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.470 -6.993 5.292 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.721 -5.263 5.173 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.577 -4.297 3.488 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.456 -7.395 6.410 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.825 -3.908 3.795 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.950 -7.003 6.723 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.721 -5.833 6.128 1.00 0.00 H new ATOM 432 N ILE A 28 4.526 -5.836 1.888 1.00 0.00 N ATOM 433 CA ILE A 28 5.774 -5.191 1.533 1.00 0.00 C ATOM 434 C ILE A 28 5.627 -4.358 0.272 1.00 0.00 C ATOM 435 O ILE A 28 4.535 -4.185 -0.261 1.00 0.00 O ATOM 436 CB ILE A 28 6.912 -6.208 1.316 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.478 -7.287 0.319 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.340 -6.827 2.638 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.548 -8.311 0.026 1.00 0.00 C ATOM 0 H ILE A 28 4.190 -6.518 1.208 1.00 0.00 H new ATOM 0 HA ILE A 28 6.029 -4.547 2.374 1.00 0.00 H new ATOM 0 HB ILE A 28 7.772 -5.683 0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.597 -7.797 0.710 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.181 -6.808 -0.614 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.144 -7.542 2.462 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.691 -6.044 3.310 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.492 -7.340 3.091 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.167 -9.042 -0.687 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.422 -7.814 -0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.829 -8.818 0.949 1.00 0.00 H new ATOM 451 N CYS A 29 6.754 -3.872 -0.201 1.00 0.00 N ATOM 452 CA CYS A 29 6.813 -3.044 -1.385 1.00 0.00 C ATOM 453 C CYS A 29 6.958 -3.930 -2.610 1.00 0.00 C ATOM 454 O CYS A 29 7.681 -4.922 -2.572 1.00 0.00 O ATOM 455 CB CYS A 29 8.027 -2.135 -1.259 1.00 0.00 C ATOM 456 SG CYS A 29 8.259 -0.920 -2.572 1.00 0.00 S ATOM 0 H CYS A 29 7.663 -4.042 0.230 1.00 0.00 H new ATOM 0 HA CYS A 29 5.905 -2.449 -1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.959 -1.603 -0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.918 -2.760 -1.211 1.00 0.00 H new ATOM 0 HG CYS A 29 8.604 0.220 -2.052 1.00 0.00 H new ATOM 461 N PRO A 30 6.288 -3.582 -3.712 1.00 0.00 N ATOM 462 CA PRO A 30 6.380 -4.350 -4.945 1.00 0.00 C ATOM 463 C PRO A 30 7.690 -4.059 -5.663 1.00 0.00 C ATOM 464 O PRO A 30 8.112 -4.797 -6.548 1.00 0.00 O ATOM 465 CB PRO A 30 5.183 -3.854 -5.755 1.00 0.00 C ATOM 466 CG PRO A 30 4.963 -2.454 -5.293 1.00 0.00 C ATOM 467 CD PRO A 30 5.411 -2.403 -3.856 1.00 0.00 C ATOM 0 HA PRO A 30 6.365 -5.428 -4.785 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.388 -3.890 -6.825 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.303 -4.472 -5.578 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.531 -1.751 -5.902 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.913 -2.177 -5.382 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.946 -1.479 -3.637 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.564 -2.450 -3.172 1.00 0.00 H new ATOM 475 N ARG A 31 8.330 -2.965 -5.258 1.00 0.00 N ATOM 476 CA ARG A 31 9.573 -2.537 -5.863 1.00 0.00 C ATOM 477 C ARG A 31 10.782 -3.045 -5.080 1.00 0.00 C ATOM 478 O ARG A 31 11.677 -3.659 -5.655 1.00 0.00 O ATOM 479 CB ARG A 31 9.616 -1.012 -5.946 1.00 0.00 C ATOM 480 CG ARG A 31 8.256 -0.371 -6.145 1.00 0.00 C ATOM 481 CD ARG A 31 8.330 0.815 -7.082 1.00 0.00 C ATOM 482 NE ARG A 31 8.609 0.411 -8.460 1.00 0.00 N ATOM 483 CZ ARG A 31 9.101 1.224 -9.396 1.00 0.00 C ATOM 484 NH1 ARG A 31 9.417 2.479 -9.102 1.00 0.00 N ATOM 485 NH2 ARG A 31 9.289 0.773 -10.628 1.00 0.00 N ATOM 0 H ARG A 31 7.999 -2.359 -4.507 1.00 0.00 H new ATOM 0 HA ARG A 31 9.618 -2.960 -6.866 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.062 -0.620 -5.032 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.269 -0.721 -6.769 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.561 -1.109 -6.545 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.860 -0.050 -5.182 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.388 1.362 -7.049 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.108 1.498 -6.741 1.00 0.00 H new ATOM 0 HE ARG A 31 8.415 -0.555 -8.722 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.284 2.829 -8.153 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.793 3.093 -9.825 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.058 -0.193 -10.858 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.665 1.392 -11.346 1.00 0.00 H new ATOM 499 N CYS A 32 10.812 -2.805 -3.766 1.00 0.00 N ATOM 500 CA CYS A 32 12.014 -3.120 -2.997 1.00 0.00 C ATOM 501 C CYS A 32 11.781 -4.222 -1.961 1.00 0.00 C ATOM 502 O CYS A 32 12.730 -4.719 -1.354 1.00 0.00 O ATOM 503 CB CYS A 32 12.586 -1.862 -2.326 1.00 0.00 C ATOM 504 SG CYS A 32 11.560 -1.156 -1.012 1.00 0.00 S ATOM 0 H CYS A 32 10.043 -2.406 -3.228 1.00 0.00 H new ATOM 0 HA CYS A 32 12.745 -3.501 -3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.564 -2.104 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.743 -1.101 -3.091 1.00 0.00 H new ATOM 0 HG CYS A 32 10.368 -0.917 -1.473 1.00 0.00 H new ATOM 509 N GLU A 33 10.509 -4.595 -1.762 1.00 0.00 N ATOM 510 CA GLU A 33 10.141 -5.705 -0.873 1.00 0.00 C ATOM 511 C GLU A 33 10.627 -5.466 0.556 1.00 0.00 C ATOM 512 O GLU A 33 10.924 -6.404 1.290 1.00 0.00 O ATOM 513 CB GLU A 33 10.723 -7.014 -1.412 1.00 0.00 C ATOM 514 CG GLU A 33 10.303 -7.321 -2.840 1.00 0.00 C ATOM 515 CD GLU A 33 11.062 -8.491 -3.422 1.00 0.00 C ATOM 516 OE1 GLU A 33 12.212 -8.296 -3.862 1.00 0.00 O ATOM 517 OE2 GLU A 33 10.521 -9.616 -3.433 1.00 0.00 O ATOM 0 H GLU A 33 9.713 -4.140 -2.209 1.00 0.00 H new ATOM 0 HA GLU A 33 9.053 -5.770 -0.847 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.811 -6.966 -1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.411 -7.834 -0.766 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.235 -7.536 -2.864 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.465 -6.440 -3.461 1.00 0.00 H new ATOM 524 N SER A 34 10.665 -4.201 0.948 1.00 0.00 N ATOM 525 CA SER A 34 11.254 -3.811 2.221 1.00 0.00 C ATOM 526 C SER A 34 10.228 -3.840 3.351 1.00 0.00 C ATOM 527 O SER A 34 10.419 -4.527 4.354 1.00 0.00 O ATOM 528 CB SER A 34 11.900 -2.428 2.090 1.00 0.00 C ATOM 529 OG SER A 34 12.321 -1.930 3.347 1.00 0.00 O ATOM 0 H SER A 34 10.294 -3.424 0.401 1.00 0.00 H new ATOM 0 HA SER A 34 12.025 -4.536 2.480 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.755 -2.487 1.416 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.189 -1.734 1.642 1.00 0.00 H new ATOM 0 HG SER A 34 12.525 -0.975 3.269 1.00 0.00 H new ATOM 535 N GLY A 35 9.140 -3.104 3.192 1.00 0.00 N ATOM 536 CA GLY A 35 8.111 -3.096 4.204 1.00 0.00 C ATOM 537 C GLY A 35 7.847 -1.709 4.739 1.00 0.00 C ATOM 538 O GLY A 35 6.771 -1.443 5.275 1.00 0.00 O ATOM 0 H GLY A 35 8.953 -2.514 2.381 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.190 -3.504 3.787 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.406 -3.750 5.025 1.00 0.00 H new ATOM 542 N PHE A 36 8.833 -0.827 4.603 1.00 0.00 N ATOM 543 CA PHE A 36 8.662 0.572 4.993 1.00 0.00 C ATOM 544 C PHE A 36 7.720 1.287 4.035 1.00 0.00 C ATOM 545 O PHE A 36 8.155 1.901 3.059 1.00 0.00 O ATOM 546 CB PHE A 36 10.004 1.300 5.041 1.00 0.00 C ATOM 547 CG PHE A 36 10.747 1.097 6.327 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.558 -0.007 6.515 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.619 2.016 7.351 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.234 -0.190 7.707 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.290 1.840 8.546 1.00 0.00 C ATOM 552 CZ PHE A 36 12.100 0.734 8.723 1.00 0.00 C ATOM 0 H PHE A 36 9.754 -1.053 4.228 1.00 0.00 H new ATOM 0 HA PHE A 36 8.227 0.584 5.992 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.625 0.957 4.213 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.836 2.367 4.892 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.664 -0.733 5.723 1.00 0.00 H new ATOM 0 HD2 PHE A 36 9.987 2.882 7.216 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.866 -1.055 7.843 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.182 2.565 9.340 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.627 0.593 9.655 1.00 0.00 H new ATOM 562 N ILE A 37 6.430 1.187 4.312 1.00 0.00 N ATOM 563 CA ILE A 37 5.412 1.789 3.475 1.00 0.00 C ATOM 564 C ILE A 37 4.336 2.437 4.328 1.00 0.00 C ATOM 565 O ILE A 37 4.001 1.942 5.404 1.00 0.00 O ATOM 566 CB ILE A 37 4.774 0.751 2.531 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.195 -0.430 3.329 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.798 0.284 1.512 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.748 -1.598 2.475 1.00 0.00 C ATOM 0 H ILE A 37 6.063 0.687 5.122 1.00 0.00 H new ATOM 0 HA ILE A 37 5.897 2.553 2.867 1.00 0.00 H new ATOM 0 HB ILE A 37 3.947 1.218 1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.947 -0.779 4.037 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.346 -0.077 3.914 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.342 -0.450 0.847 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.145 1.136 0.928 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.644 -0.171 2.028 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.353 -2.387 3.115 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.971 -1.268 1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.597 -1.981 1.909 1.00 0.00 H new ATOM 581 N GLU A 38 3.788 3.533 3.836 1.00 0.00 N ATOM 582 CA GLU A 38 2.817 4.300 4.594 1.00 0.00 C ATOM 583 C GLU A 38 1.441 4.223 3.954 1.00 0.00 C ATOM 584 O GLU A 38 1.254 4.626 2.808 1.00 0.00 O ATOM 585 CB GLU A 38 3.265 5.751 4.699 1.00 0.00 C ATOM 586 CG GLU A 38 4.549 5.927 5.488 1.00 0.00 C ATOM 587 CD GLU A 38 4.508 5.260 6.848 1.00 0.00 C ATOM 588 OE1 GLU A 38 3.711 5.692 7.706 1.00 0.00 O ATOM 589 OE2 GLU A 38 5.278 4.304 7.068 1.00 0.00 O ATOM 0 H GLU A 38 3.999 3.912 2.913 1.00 0.00 H new ATOM 0 HA GLU A 38 2.751 3.872 5.594 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.405 6.154 3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.474 6.335 5.170 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.380 5.517 4.914 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.746 6.991 5.618 1.00 0.00 H new ATOM 596 N GLU A 39 0.493 3.672 4.698 1.00 0.00 N ATOM 597 CA GLU A 39 -0.886 3.562 4.248 1.00 0.00 C ATOM 598 C GLU A 39 -1.513 4.948 4.210 1.00 0.00 C ATOM 599 O GLU A 39 -1.694 5.585 5.248 1.00 0.00 O ATOM 600 CB GLU A 39 -1.644 2.622 5.190 1.00 0.00 C ATOM 601 CG GLU A 39 -2.998 2.145 4.683 1.00 0.00 C ATOM 602 CD GLU A 39 -4.113 3.132 4.929 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.343 3.493 6.104 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.787 3.526 3.956 1.00 0.00 O ATOM 0 H GLU A 39 0.658 3.289 5.629 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.932 3.145 3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.020 1.750 5.386 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.790 3.130 6.143 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.928 1.947 3.613 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.246 1.200 5.166 1.00 0.00 H new ATOM 611 N LEU A 40 -1.810 5.411 3.009 1.00 0.00 N ATOM 612 CA LEU A 40 -2.283 6.773 2.805 1.00 0.00 C ATOM 613 C LEU A 40 -3.762 6.909 3.162 1.00 0.00 C ATOM 614 O LEU A 40 -4.609 6.798 2.253 1.00 0.00 O ATOM 615 CB LEU A 40 -2.055 7.191 1.352 1.00 0.00 C ATOM 616 CG LEU A 40 -0.598 7.180 0.879 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.517 7.517 -0.597 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.243 8.150 1.697 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.072 7.137 4.349 1.00 0.00 O ATOM 0 H LEU A 40 -1.732 4.861 2.153 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.717 7.429 3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.632 6.528 0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.455 8.196 1.215 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.198 6.177 1.026 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.525 7.505 -0.916 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.081 6.781 -1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.937 8.508 -0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.274 8.125 1.344 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.155 9.159 1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.213 7.861 2.748 1.00 0.00 H new