USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 150:sc= -3.51 USER MOD Set 1.2: A 18 CYS SG : rot -66:sc= -4.45! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.37 K(o=-18,f=-21) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0829 K(o=-18,f=-19) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -7.71! C(o=-18!,f=-20!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -1.02 K(o=-1,f=-0.25) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0437 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc=-0.00574 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.578 0.779 -4.045 1.00 0.00 N ATOM 103 CA LYS A 11 5.815 0.257 -2.704 1.00 0.00 C ATOM 104 C LYS A 11 4.983 -0.996 -2.453 1.00 0.00 C ATOM 105 O LYS A 11 3.754 -0.977 -2.510 1.00 0.00 O ATOM 106 CB LYS A 11 5.483 1.321 -1.655 1.00 0.00 C ATOM 107 CG LYS A 11 6.630 2.275 -1.372 1.00 0.00 C ATOM 108 CD LYS A 11 6.644 3.437 -2.351 1.00 0.00 C ATOM 109 CE LYS A 11 7.505 3.131 -3.567 1.00 0.00 C ATOM 110 NZ LYS A 11 8.914 3.574 -3.374 1.00 0.00 N ATOM 0 HA LYS A 11 6.870 -0.007 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.619 1.894 -1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.195 0.827 -0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.544 2.656 -0.355 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.576 1.736 -1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.625 3.657 -2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.021 4.330 -1.852 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.485 2.059 -3.766 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.085 3.626 -4.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.469 3.348 -4.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.936 4.601 -3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.323 3.083 -2.553 1.00 0.00 H new ATOM 124 N PRO A 12 5.668 -2.114 -2.168 1.00 0.00 N ATOM 125 CA PRO A 12 5.012 -3.398 -1.900 1.00 0.00 C ATOM 126 C PRO A 12 4.263 -3.400 -0.572 1.00 0.00 C ATOM 127 O PRO A 12 3.545 -4.349 -0.255 1.00 0.00 O ATOM 128 CB PRO A 12 6.177 -4.389 -1.859 1.00 0.00 C ATOM 129 CG PRO A 12 7.360 -3.569 -1.478 1.00 0.00 C ATOM 130 CD PRO A 12 7.135 -2.211 -2.084 1.00 0.00 C ATOM 0 HA PRO A 12 4.259 -3.636 -2.651 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.996 -5.183 -1.134 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.323 -4.868 -2.827 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.456 -3.502 -0.394 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.281 -4.016 -1.852 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.555 -1.419 -1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.600 -2.127 -3.066 1.00 0.00 H new ATOM 138 N TYR A 13 4.434 -2.333 0.200 1.00 0.00 N ATOM 139 CA TYR A 13 3.775 -2.213 1.495 1.00 0.00 C ATOM 140 C TYR A 13 3.154 -0.830 1.665 1.00 0.00 C ATOM 141 O TYR A 13 3.855 0.156 1.891 1.00 0.00 O ATOM 142 CB TYR A 13 4.772 -2.478 2.624 1.00 0.00 C ATOM 143 CG TYR A 13 5.602 -3.725 2.419 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.102 -4.979 2.750 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.886 -3.650 1.892 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.857 -6.120 2.565 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.647 -4.787 1.702 1.00 0.00 C ATOM 148 CZ TYR A 13 7.129 -6.019 2.041 1.00 0.00 C ATOM 149 OH TYR A 13 7.884 -7.154 1.853 1.00 0.00 O ATOM 0 H TYR A 13 5.023 -1.539 -0.048 1.00 0.00 H new ATOM 0 HA TYR A 13 2.979 -2.956 1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.438 -1.620 2.718 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.228 -2.564 3.565 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.106 -5.062 3.159 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.296 -2.687 1.627 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.454 -7.086 2.829 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.642 -4.711 1.290 1.00 0.00 H new ATOM 0 HH TYR A 13 8.754 -6.909 1.475 1.00 0.00 H new ATOM 159 N LYS A 14 1.831 -0.765 1.554 1.00 0.00 N ATOM 160 CA LYS A 14 1.112 0.495 1.696 1.00 0.00 C ATOM 161 C LYS A 14 -0.035 0.357 2.692 1.00 0.00 C ATOM 162 O LYS A 14 -0.833 -0.577 2.611 1.00 0.00 O ATOM 163 CB LYS A 14 0.570 0.953 0.340 1.00 0.00 C ATOM 164 CG LYS A 14 -0.379 2.135 0.431 1.00 0.00 C ATOM 165 CD LYS A 14 -0.735 2.672 -0.945 1.00 0.00 C ATOM 166 CE LYS A 14 -1.894 1.904 -1.561 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.148 2.318 -2.968 1.00 0.00 N ATOM 0 H LYS A 14 1.235 -1.571 1.366 1.00 0.00 H new ATOM 0 HA LYS A 14 1.810 1.242 2.073 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.407 1.219 -0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.054 0.119 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.288 1.833 0.951 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.080 2.926 1.024 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.997 3.727 -0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.135 2.606 -1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.679 0.836 -1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.793 2.066 -0.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.945 1.772 -3.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.378 3.332 -2.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.298 2.140 -3.541 1.00 0.00 H new ATOM 181 N CYS A 15 -0.112 1.295 3.631 1.00 0.00 N ATOM 182 CA CYS A 15 -1.162 1.279 4.643 1.00 0.00 C ATOM 183 C CYS A 15 -2.528 1.042 4.007 1.00 0.00 C ATOM 184 O CYS A 15 -2.751 1.385 2.845 1.00 0.00 O ATOM 185 CB CYS A 15 -1.170 2.597 5.419 1.00 0.00 C ATOM 186 SG CYS A 15 -1.588 2.419 7.184 1.00 0.00 S ATOM 0 H CYS A 15 0.540 2.075 3.712 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.956 0.460 5.332 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.188 3.062 5.334 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.885 3.276 4.954 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.984 3.344 7.869 1.00 0.00 H new ATOM 191 N ASP A 16 -3.438 0.453 4.775 1.00 0.00 N ATOM 192 CA ASP A 16 -4.783 0.171 4.287 1.00 0.00 C ATOM 193 C ASP A 16 -5.810 1.061 4.980 1.00 0.00 C ATOM 194 O ASP A 16 -7.010 0.788 4.943 1.00 0.00 O ATOM 195 CB ASP A 16 -5.132 -1.301 4.511 1.00 0.00 C ATOM 196 CG ASP A 16 -4.253 -2.234 3.702 1.00 0.00 C ATOM 197 OD1 ASP A 16 -3.960 -1.908 2.532 1.00 0.00 O ATOM 198 OD2 ASP A 16 -3.857 -3.290 4.238 1.00 0.00 O ATOM 0 H ASP A 16 -3.269 0.162 5.738 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.807 0.383 3.218 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.031 -1.538 5.570 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.176 -1.468 4.245 1.00 0.00 H new ATOM 203 N VAL A 17 -5.331 2.128 5.613 1.00 0.00 N ATOM 204 CA VAL A 17 -6.207 3.058 6.314 1.00 0.00 C ATOM 205 C VAL A 17 -5.953 4.494 5.869 1.00 0.00 C ATOM 206 O VAL A 17 -6.881 5.297 5.764 1.00 0.00 O ATOM 207 CB VAL A 17 -6.019 2.964 7.840 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.570 2.651 8.181 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.466 4.254 8.512 1.00 0.00 C ATOM 0 H VAL A 17 -4.341 2.369 5.654 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.230 2.779 6.064 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.640 2.151 8.216 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.456 2.588 9.263 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.288 1.699 7.731 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.926 3.441 7.794 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.326 4.170 9.590 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.873 5.086 8.133 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.520 4.431 8.295 1.00 0.00 H new ATOM 219 N CYS A 18 -4.689 4.812 5.609 1.00 0.00 N ATOM 220 CA CYS A 18 -4.311 6.151 5.174 1.00 0.00 C ATOM 221 C CYS A 18 -3.651 6.111 3.799 1.00 0.00 C ATOM 222 O CYS A 18 -3.370 7.151 3.202 1.00 0.00 O ATOM 223 CB CYS A 18 -3.361 6.790 6.190 1.00 0.00 C ATOM 224 SG CYS A 18 -1.669 6.117 6.150 1.00 0.00 S ATOM 0 H CYS A 18 -3.909 4.160 5.692 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.217 6.753 5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.318 7.864 6.006 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.771 6.654 7.191 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.688 4.873 6.528 1.00 0.00 H new ATOM 229 N HIS A 19 -3.406 4.903 3.302 1.00 0.00 N ATOM 230 CA HIS A 19 -2.779 4.727 1.996 1.00 0.00 C ATOM 231 C HIS A 19 -1.348 5.255 2.004 1.00 0.00 C ATOM 232 O HIS A 19 -0.950 6.015 1.121 1.00 0.00 O ATOM 233 CB HIS A 19 -3.593 5.441 0.916 1.00 0.00 C ATOM 234 CG HIS A 19 -5.008 4.959 0.815 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.715 4.943 -0.368 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.847 4.473 1.760 1.00 0.00 C ATOM 237 CE1 HIS A 19 -6.928 4.470 -0.147 1.00 0.00 C ATOM 238 NE2 HIS A 19 -7.033 4.177 1.136 1.00 0.00 N ATOM 0 H HIS A 19 -3.632 4.032 3.783 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.752 3.660 1.774 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.596 6.511 1.123 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.102 5.304 -0.047 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.625 4.343 2.809 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.702 4.344 -0.889 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.862 3.793 1.590 1.00 0.00 H new ATOM 246 N LYS A 20 -0.578 4.849 3.008 1.00 0.00 N ATOM 247 CA LYS A 20 0.809 5.280 3.132 1.00 0.00 C ATOM 248 C LYS A 20 1.762 4.197 2.636 1.00 0.00 C ATOM 249 O LYS A 20 1.956 3.177 3.297 1.00 0.00 O ATOM 250 CB LYS A 20 1.128 5.627 4.588 1.00 0.00 C ATOM 251 CG LYS A 20 0.880 7.085 4.934 1.00 0.00 C ATOM 252 CD LYS A 20 2.061 7.959 4.544 1.00 0.00 C ATOM 253 CE LYS A 20 3.234 7.768 5.493 1.00 0.00 C ATOM 254 NZ LYS A 20 4.247 8.850 5.348 1.00 0.00 N ATOM 0 H LYS A 20 -0.892 4.221 3.748 1.00 0.00 H new ATOM 0 HA LYS A 20 0.944 6.168 2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.524 4.999 5.243 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.172 5.387 4.790 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.017 7.434 4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.694 7.180 6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.372 7.720 3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.757 9.006 4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.870 7.747 6.520 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.703 6.803 5.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.030 8.684 6.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.613 8.855 4.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.806 9.769 5.556 1.00 0.00 H new ATOM 268 N SER A 21 2.354 4.426 1.468 1.00 0.00 N ATOM 269 CA SER A 21 3.286 3.469 0.883 1.00 0.00 C ATOM 270 C SER A 21 4.527 3.315 1.756 1.00 0.00 C ATOM 271 O SER A 21 4.874 4.212 2.525 1.00 0.00 O ATOM 272 CB SER A 21 3.689 3.914 -0.524 1.00 0.00 C ATOM 273 OG SER A 21 3.810 5.323 -0.599 1.00 0.00 O ATOM 0 H SER A 21 2.205 5.266 0.908 1.00 0.00 H new ATOM 0 HA SER A 21 2.786 2.503 0.822 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.636 3.450 -0.798 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.946 3.571 -1.244 1.00 0.00 H new ATOM 0 HG SER A 21 4.070 5.581 -1.508 1.00 0.00 H new ATOM 279 N PHE A 22 5.194 2.172 1.630 1.00 0.00 N ATOM 280 CA PHE A 22 6.397 1.899 2.407 1.00 0.00 C ATOM 281 C PHE A 22 7.289 0.890 1.691 1.00 0.00 C ATOM 282 O PHE A 22 6.996 -0.306 1.666 1.00 0.00 O ATOM 283 CB PHE A 22 6.024 1.373 3.795 1.00 0.00 C ATOM 284 CG PHE A 22 5.314 2.385 4.649 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.030 3.313 5.386 1.00 0.00 C ATOM 286 CD2 PHE A 22 3.930 2.406 4.714 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.380 4.246 6.173 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.274 3.336 5.498 1.00 0.00 C ATOM 289 CZ PHE A 22 4.000 4.256 6.229 1.00 0.00 C ATOM 0 H PHE A 22 4.921 1.420 0.997 1.00 0.00 H new ATOM 0 HA PHE A 22 6.949 2.832 2.516 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.389 0.494 3.683 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.930 1.049 4.307 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.109 3.308 5.346 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.358 1.688 4.146 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.950 4.965 6.742 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.195 3.343 5.539 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.489 4.982 6.844 1.00 0.00 H new ATOM 299 N ARG A 23 8.379 1.380 1.110 1.00 0.00 N ATOM 300 CA ARG A 23 9.314 0.523 0.392 1.00 0.00 C ATOM 301 C ARG A 23 9.556 -0.776 1.155 1.00 0.00 C ATOM 302 O ARG A 23 9.752 -1.833 0.555 1.00 0.00 O ATOM 303 CB ARG A 23 10.641 1.252 0.170 1.00 0.00 C ATOM 304 CG ARG A 23 11.626 0.475 -0.689 1.00 0.00 C ATOM 305 CD ARG A 23 12.965 1.190 -0.784 1.00 0.00 C ATOM 306 NE ARG A 23 12.986 2.169 -1.867 1.00 0.00 N ATOM 307 CZ ARG A 23 13.947 3.074 -2.021 1.00 0.00 C ATOM 308 NH1 ARG A 23 14.960 3.122 -1.166 1.00 0.00 N ATOM 309 NH2 ARG A 23 13.897 3.932 -3.032 1.00 0.00 N ATOM 0 H ARG A 23 8.636 2.367 1.123 1.00 0.00 H new ATOM 0 HA ARG A 23 8.875 0.280 -0.576 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.443 2.215 -0.300 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.099 1.458 1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.772 -0.520 -0.268 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.212 0.340 -1.688 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.177 1.690 0.161 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.757 0.458 -0.942 1.00 0.00 H new ATOM 0 HE ARG A 23 12.222 2.158 -2.542 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.003 2.463 -0.388 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.696 3.817 -1.286 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.120 3.898 -3.692 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.635 4.626 -3.149 1.00 0.00 H new ATOM 323 N TYR A 24 9.543 -0.689 2.480 1.00 0.00 N ATOM 324 CA TYR A 24 9.764 -1.856 3.325 1.00 0.00 C ATOM 325 C TYR A 24 8.507 -2.200 4.119 1.00 0.00 C ATOM 326 O TYR A 24 7.714 -1.323 4.458 1.00 0.00 O ATOM 327 CB TYR A 24 10.932 -1.606 4.281 1.00 0.00 C ATOM 328 CG TYR A 24 12.204 -1.181 3.584 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.376 0.125 3.143 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.236 -2.086 3.367 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.536 0.518 2.505 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.401 -1.702 2.731 1.00 0.00 C ATOM 333 CZ TYR A 24 14.546 -0.400 2.301 1.00 0.00 C ATOM 334 OH TYR A 24 15.704 -0.012 1.667 1.00 0.00 O ATOM 0 H TYR A 24 9.382 0.178 2.992 1.00 0.00 H new ATOM 0 HA TYR A 24 10.006 -2.700 2.679 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.646 -0.836 4.998 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.126 -2.515 4.850 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.588 0.846 3.302 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.126 -3.107 3.701 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.652 1.537 2.168 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.194 -2.418 2.572 1.00 0.00 H new ATOM 0 HH TYR A 24 16.314 -0.776 1.603 1.00 0.00 H new ATOM 344 N GLY A 25 8.334 -3.485 4.413 1.00 0.00 N ATOM 345 CA GLY A 25 7.173 -3.924 5.165 1.00 0.00 C ATOM 346 C GLY A 25 7.216 -3.476 6.612 1.00 0.00 C ATOM 347 O GLY A 25 6.201 -3.062 7.172 1.00 0.00 O ATOM 0 H GLY A 25 8.977 -4.230 4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.270 -3.535 4.694 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.109 -5.011 5.126 1.00 0.00 H new ATOM 351 N SER A 26 8.395 -3.560 7.221 1.00 0.00 N ATOM 352 CA SER A 26 8.565 -3.165 8.614 1.00 0.00 C ATOM 353 C SER A 26 8.136 -1.716 8.825 1.00 0.00 C ATOM 354 O SER A 26 7.433 -1.398 9.784 1.00 0.00 O ATOM 355 CB SER A 26 10.023 -3.344 9.043 1.00 0.00 C ATOM 356 OG SER A 26 10.894 -2.592 8.216 1.00 0.00 O ATOM 0 H SER A 26 9.246 -3.898 6.771 1.00 0.00 H new ATOM 0 HA SER A 26 7.931 -3.806 9.227 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.141 -3.031 10.080 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.292 -4.399 8.996 1.00 0.00 H new ATOM 0 HG SER A 26 11.819 -2.722 8.512 1.00 0.00 H new ATOM 362 N SER A 27 8.566 -0.841 7.921 1.00 0.00 N ATOM 363 CA SER A 27 8.230 0.575 8.008 1.00 0.00 C ATOM 364 C SER A 27 6.721 0.770 8.113 1.00 0.00 C ATOM 365 O SER A 27 6.236 1.508 8.972 1.00 0.00 O ATOM 366 CB SER A 27 8.769 1.325 6.788 1.00 0.00 C ATOM 367 OG SER A 27 10.169 1.144 6.656 1.00 0.00 O ATOM 0 H SER A 27 9.148 -1.088 7.120 1.00 0.00 H new ATOM 0 HA SER A 27 8.694 0.978 8.908 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.267 0.970 5.888 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.544 2.387 6.881 1.00 0.00 H new ATOM 0 HG SER A 27 10.489 1.631 5.868 1.00 0.00 H new ATOM 373 N LEU A 28 5.982 0.104 7.232 1.00 0.00 N ATOM 374 CA LEU A 28 4.527 0.203 7.224 1.00 0.00 C ATOM 375 C LEU A 28 3.957 -0.032 8.619 1.00 0.00 C ATOM 376 O LEU A 28 3.339 0.856 9.208 1.00 0.00 O ATOM 377 CB LEU A 28 3.933 -0.808 6.241 1.00 0.00 C ATOM 378 CG LEU A 28 2.422 -1.028 6.336 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.676 0.270 6.065 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.980 -2.112 5.364 1.00 0.00 C ATOM 0 H LEU A 28 6.367 -0.510 6.514 1.00 0.00 H new ATOM 0 HA LEU A 28 4.258 1.211 6.907 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.170 -0.482 5.228 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.430 -1.766 6.392 1.00 0.00 H new ATOM 0 HG LEU A 28 2.184 -1.356 7.348 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.603 0.095 6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.971 1.019 6.799 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.919 0.627 5.064 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.903 -2.256 5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.231 -1.813 4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.489 -3.045 5.604 1.00 0.00 H new ATOM 392 N THR A 29 4.171 -1.234 9.146 1.00 0.00 N ATOM 393 CA THR A 29 3.680 -1.585 10.472 1.00 0.00 C ATOM 394 C THR A 29 4.084 -0.538 11.503 1.00 0.00 C ATOM 395 O THR A 29 3.236 0.029 12.192 1.00 0.00 O ATOM 396 CB THR A 29 4.209 -2.961 10.921 1.00 0.00 C ATOM 397 OG1 THR A 29 3.765 -3.976 10.013 1.00 0.00 O ATOM 398 CG2 THR A 29 3.736 -3.290 12.329 1.00 0.00 C ATOM 0 H THR A 29 4.681 -1.980 8.674 1.00 0.00 H new ATOM 0 HA THR A 29 2.593 -1.625 10.406 1.00 0.00 H new ATOM 0 HB THR A 29 5.298 -2.925 10.921 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.107 -4.847 10.304 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.122 -4.266 12.624 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.100 -2.531 13.022 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.646 -3.309 12.352 1.00 0.00 H new ATOM 406 N VAL A 30 5.385 -0.284 11.605 1.00 0.00 N ATOM 407 CA VAL A 30 5.901 0.698 12.551 1.00 0.00 C ATOM 408 C VAL A 30 5.160 2.024 12.426 1.00 0.00 C ATOM 409 O VAL A 30 5.155 2.835 13.353 1.00 0.00 O ATOM 410 CB VAL A 30 7.407 0.942 12.341 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.910 2.024 13.285 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.188 -0.350 12.533 1.00 0.00 C ATOM 0 H VAL A 30 6.101 -0.745 11.044 1.00 0.00 H new ATOM 0 HA VAL A 30 5.742 0.290 13.549 1.00 0.00 H new ATOM 0 HB VAL A 30 7.562 1.285 11.318 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.976 2.182 13.122 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.372 2.952 13.094 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.743 1.713 14.316 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.250 -0.159 12.381 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.028 -0.725 13.544 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.846 -1.092 11.812 1.00 0.00 H new ATOM 422 N HIS A 31 4.534 2.240 11.273 1.00 0.00 N ATOM 423 CA HIS A 31 3.788 3.468 11.027 1.00 0.00 C ATOM 424 C HIS A 31 2.331 3.313 11.450 1.00 0.00 C ATOM 425 O HIS A 31 1.767 4.194 12.100 1.00 0.00 O ATOM 426 CB HIS A 31 3.864 3.848 9.547 1.00 0.00 C ATOM 427 CG HIS A 31 2.644 4.560 9.049 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.578 5.930 8.908 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.440 4.084 8.655 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.385 6.266 8.451 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.675 5.164 8.288 1.00 0.00 N ATOM 0 H HIS A 31 4.529 1.580 10.495 1.00 0.00 H new ATOM 0 HA HIS A 31 4.238 4.263 11.622 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.736 4.483 9.387 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.015 2.945 8.956 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.137 3.048 8.633 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.047 7.271 8.246 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.285 5.122 7.945 1.00 0.00 H new ATOM 439 N GLN A 32 1.727 2.189 11.078 1.00 0.00 N ATOM 440 CA GLN A 32 0.335 1.921 11.418 1.00 0.00 C ATOM 441 C GLN A 32 0.099 2.090 12.915 1.00 0.00 C ATOM 442 O GLN A 32 -1.043 2.175 13.368 1.00 0.00 O ATOM 443 CB GLN A 32 -0.054 0.507 10.985 1.00 0.00 C ATOM 444 CG GLN A 32 0.204 0.228 9.513 1.00 0.00 C ATOM 445 CD GLN A 32 -0.467 -1.043 9.033 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.048 -2.144 9.230 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.625 -0.898 8.398 1.00 0.00 N ATOM 0 H GLN A 32 2.180 1.449 10.541 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.288 2.640 10.887 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.501 -0.213 11.585 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.112 0.350 11.196 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.154 1.069 8.920 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.278 0.153 9.344 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.016 0.033 8.256 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.123 -1.718 8.052 1.00 0.00 H new ATOM 456 N ARG A 33 1.185 2.138 13.679 1.00 0.00 N ATOM 457 CA ARG A 33 1.096 2.295 15.126 1.00 0.00 C ATOM 458 C ARG A 33 0.121 3.411 15.492 1.00 0.00 C ATOM 459 O ARG A 33 -0.617 3.307 16.472 1.00 0.00 O ATOM 460 CB ARG A 33 2.476 2.596 15.714 1.00 0.00 C ATOM 461 CG ARG A 33 3.460 1.446 15.575 1.00 0.00 C ATOM 462 CD ARG A 33 4.598 1.563 16.577 1.00 0.00 C ATOM 463 NE ARG A 33 5.659 2.447 16.100 1.00 0.00 N ATOM 464 CZ ARG A 33 6.510 3.073 16.905 1.00 0.00 C ATOM 465 NH1 ARG A 33 6.426 2.913 18.218 1.00 0.00 N ATOM 466 NH2 ARG A 33 7.449 3.861 16.396 1.00 0.00 N ATOM 0 H ARG A 33 2.137 2.070 13.320 1.00 0.00 H new ATOM 0 HA ARG A 33 0.726 1.360 15.546 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.887 3.477 15.221 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.366 2.844 16.770 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.939 0.500 15.723 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.865 1.432 14.563 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.210 1.940 17.523 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.011 0.574 16.773 1.00 0.00 H new ATOM 0 HE ARG A 33 5.751 2.591 15.094 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.706 2.308 18.613 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.081 3.395 18.833 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.517 3.986 15.386 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.102 4.341 17.015 1.00 0.00 H new ATOM 480 N ILE A 34 0.125 4.477 14.699 1.00 0.00 N ATOM 481 CA ILE A 34 -0.759 5.611 14.939 1.00 0.00 C ATOM 482 C ILE A 34 -2.217 5.230 14.707 1.00 0.00 C ATOM 483 O ILE A 34 -3.124 5.802 15.313 1.00 0.00 O ATOM 484 CB ILE A 34 -0.402 6.805 14.035 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.064 6.651 12.664 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.108 6.925 13.888 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.442 5.568 11.810 1.00 0.00 C ATOM 0 H ILE A 34 0.731 4.579 13.885 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.623 5.902 15.981 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.777 7.717 14.499 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.122 6.429 12.803 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.005 7.601 12.132 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.345 7.774 13.246 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.558 7.075 14.869 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.504 6.012 13.443 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.962 5.516 10.853 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.610 5.798 11.640 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.525 4.609 12.321 1.00 0.00 H new ATOM 499 N HIS A 35 -2.437 4.258 13.827 1.00 0.00 N ATOM 500 CA HIS A 35 -3.786 3.798 13.516 1.00 0.00 C ATOM 501 C HIS A 35 -4.302 2.857 14.600 1.00 0.00 C ATOM 502 O HIS A 35 -5.507 2.637 14.724 1.00 0.00 O ATOM 503 CB HIS A 35 -3.807 3.093 12.160 1.00 0.00 C ATOM 504 CG HIS A 35 -3.504 4.001 11.008 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.158 5.198 10.800 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.610 3.883 9.998 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.680 5.775 9.713 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.739 4.998 9.207 1.00 0.00 N ATOM 0 H HIS A 35 -1.698 3.774 13.317 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.440 4.669 13.474 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.082 2.280 12.171 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.788 2.643 12.009 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.923 3.064 9.843 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.003 6.722 9.306 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.197 5.194 8.366 1.00 0.00 H new ATOM 516 N THR A 36 -3.382 2.303 15.384 1.00 0.00 N ATOM 517 CA THR A 36 -3.743 1.384 16.456 1.00 0.00 C ATOM 518 C THR A 36 -3.385 1.963 17.820 1.00 0.00 C ATOM 519 O THR A 36 -2.459 2.763 17.942 1.00 0.00 O ATOM 520 CB THR A 36 -3.044 0.022 16.288 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.528 -0.901 17.269 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.535 0.169 16.423 1.00 0.00 C ATOM 0 H THR A 36 -2.380 2.475 15.296 1.00 0.00 H new ATOM 0 HA THR A 36 -4.822 1.239 16.398 1.00 0.00 H new ATOM 0 HB THR A 36 -3.269 -0.357 15.291 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.080 -1.765 17.154 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.062 -0.805 16.301 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.166 0.850 15.656 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.295 0.568 17.409 1.00 0.00 H new