USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 155 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 -140:sc= -0.0116 USER MOD Set 1.2: A 18 CYS SG : rot -128:sc= 0.47 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.632 K(o=1.1,f=-2.7) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0912 USER MOD Single : A 16 LYS NZ :NH3+ 159:sc= -0.0433 (180deg=-0.333) USER MOD Single : A 19 SER OG : rot -57:sc= 0.0384 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -133:sc= -1.27 (180deg=-3.28!) USER MOD Single : A 27 HIS : no HD1:sc= -0.0524 K(o=-0.052,f=-1.1) USER MOD Single : A 30 GLN : amide:sc= -2.19 K(o=-2.2,f=-0.25!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.336 -4.515 -2.698 1.00 0.00 N ATOM 125 CA PRO A 12 -14.094 -3.520 -3.747 1.00 0.00 C ATOM 126 C PRO A 12 -12.851 -2.680 -3.474 1.00 0.00 C ATOM 127 O PRO A 12 -12.505 -1.794 -4.256 1.00 0.00 O ATOM 128 CB PRO A 12 -15.351 -2.647 -3.703 1.00 0.00 C ATOM 129 CG PRO A 12 -15.865 -2.792 -2.312 1.00 0.00 C ATOM 130 CD PRO A 12 -15.524 -4.195 -1.889 1.00 0.00 C ATOM 0 HA PRO A 12 -13.915 -3.984 -4.717 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.119 -1.607 -3.933 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.089 -2.978 -4.434 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.404 -2.061 -1.647 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.941 -2.624 -2.274 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.311 -4.252 -0.822 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.344 -4.885 -2.088 1.00 0.00 H new ATOM 138 N TYR A 13 -12.184 -2.963 -2.361 1.00 0.00 N ATOM 139 CA TYR A 13 -10.981 -2.232 -1.984 1.00 0.00 C ATOM 140 C TYR A 13 -9.837 -3.190 -1.667 1.00 0.00 C ATOM 141 O TYR A 13 -9.912 -3.971 -0.718 1.00 0.00 O ATOM 142 CB TYR A 13 -11.260 -1.336 -0.775 1.00 0.00 C ATOM 143 CG TYR A 13 -12.532 -0.529 -0.901 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.618 0.535 -1.790 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.648 -0.830 -0.130 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.778 1.276 -1.908 1.00 0.00 C ATOM 147 CE2 TYR A 13 -14.813 -0.095 -0.242 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.873 0.957 -1.132 1.00 0.00 C ATOM 149 OH TYR A 13 -16.030 1.692 -1.246 1.00 0.00 O ATOM 0 H TYR A 13 -12.456 -3.694 -1.704 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.686 -1.610 -2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.320 -1.956 0.120 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.420 -0.655 -0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.763 0.787 -2.400 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.604 -1.652 0.569 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.827 2.100 -2.604 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.672 -0.343 0.364 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.705 1.337 -0.631 1.00 0.00 H new ATOM 159 N GLU A 14 -8.779 -3.124 -2.469 1.00 0.00 N ATOM 160 CA GLU A 14 -7.619 -3.987 -2.274 1.00 0.00 C ATOM 161 C GLU A 14 -6.326 -3.238 -2.587 1.00 0.00 C ATOM 162 O GLU A 14 -6.094 -2.826 -3.724 1.00 0.00 O ATOM 163 CB GLU A 14 -7.727 -5.231 -3.158 1.00 0.00 C ATOM 164 CG GLU A 14 -6.694 -6.298 -2.836 1.00 0.00 C ATOM 165 CD GLU A 14 -6.336 -7.146 -4.041 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.493 -6.655 -5.179 1.00 0.00 O ATOM 167 OE2 GLU A 14 -5.900 -8.299 -3.847 1.00 0.00 O ATOM 0 H GLU A 14 -8.701 -2.483 -3.259 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.598 -4.294 -1.228 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.724 -5.658 -3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.619 -4.935 -4.202 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.792 -5.821 -2.451 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.077 -6.942 -2.044 1.00 0.00 H new ATOM 174 N CYS A 15 -5.489 -3.066 -1.570 1.00 0.00 N ATOM 175 CA CYS A 15 -4.220 -2.367 -1.734 1.00 0.00 C ATOM 176 C CYS A 15 -3.275 -3.159 -2.633 1.00 0.00 C ATOM 177 O CYS A 15 -3.493 -4.343 -2.893 1.00 0.00 O ATOM 178 CB CYS A 15 -3.565 -2.129 -0.372 1.00 0.00 C ATOM 179 SG CYS A 15 -2.411 -0.720 -0.338 1.00 0.00 S ATOM 0 H CYS A 15 -5.666 -3.401 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.422 -1.405 -2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.346 -1.964 0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.029 -3.031 -0.076 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.371 -1.028 0.379 1.00 0.00 H new ATOM 184 N LYS A 16 -2.224 -2.498 -3.106 1.00 0.00 N ATOM 185 CA LYS A 16 -1.243 -3.138 -3.975 1.00 0.00 C ATOM 186 C LYS A 16 0.074 -3.360 -3.238 1.00 0.00 C ATOM 187 O LYS A 16 0.636 -4.455 -3.267 1.00 0.00 O ATOM 188 CB LYS A 16 -1.004 -2.286 -5.223 1.00 0.00 C ATOM 189 CG LYS A 16 -0.443 -3.070 -6.396 1.00 0.00 C ATOM 190 CD LYS A 16 -1.492 -3.983 -7.010 1.00 0.00 C ATOM 191 CE LYS A 16 -2.294 -3.266 -8.085 1.00 0.00 C ATOM 192 NZ LYS A 16 -1.468 -2.971 -9.288 1.00 0.00 N ATOM 0 H LYS A 16 -2.029 -1.518 -2.902 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.639 -4.108 -4.275 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.944 -1.823 -5.522 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.316 -1.478 -4.975 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.073 -2.379 -7.153 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.408 -3.664 -6.064 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.007 -4.859 -7.440 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.165 -4.342 -6.231 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.147 -3.880 -8.372 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.693 -2.335 -7.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.090 -2.820 -10.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.903 -2.114 -9.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.833 -3.773 -9.478 1.00 0.00 H new ATOM 206 N VAL A 17 0.561 -2.315 -2.577 1.00 0.00 N ATOM 207 CA VAL A 17 1.810 -2.397 -1.830 1.00 0.00 C ATOM 208 C VAL A 17 1.788 -3.562 -0.847 1.00 0.00 C ATOM 209 O VAL A 17 2.535 -4.529 -0.996 1.00 0.00 O ATOM 210 CB VAL A 17 2.089 -1.093 -1.058 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.343 -1.234 -0.208 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.216 0.078 -2.020 1.00 0.00 C ATOM 0 H VAL A 17 0.109 -1.401 -2.544 1.00 0.00 H new ATOM 0 HA VAL A 17 2.604 -2.556 -2.559 1.00 0.00 H new ATOM 0 HB VAL A 17 1.248 -0.897 -0.393 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.524 -0.304 0.330 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.209 -2.046 0.507 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.195 -1.454 -0.851 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.413 0.991 -1.458 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.038 -0.107 -2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.288 0.190 -2.581 1.00 0.00 H new ATOM 222 N CYS A 18 0.925 -3.463 0.159 1.00 0.00 N ATOM 223 CA CYS A 18 0.804 -4.509 1.168 1.00 0.00 C ATOM 224 C CYS A 18 -0.116 -5.626 0.685 1.00 0.00 C ATOM 225 O CYS A 18 0.015 -6.777 1.104 1.00 0.00 O ATOM 226 CB CYS A 18 0.270 -3.923 2.477 1.00 0.00 C ATOM 227 SG CYS A 18 -1.386 -3.177 2.337 1.00 0.00 S ATOM 0 H CYS A 18 0.299 -2.669 0.297 1.00 0.00 H new ATOM 0 HA CYS A 18 1.795 -4.929 1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.239 -4.711 3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.968 -3.167 2.836 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.362 -1.972 2.824 1.00 0.00 H new ATOM 232 N SER A 19 -1.047 -5.279 -0.198 1.00 0.00 N ATOM 233 CA SER A 19 -1.991 -6.252 -0.736 1.00 0.00 C ATOM 234 C SER A 19 -3.032 -6.634 0.312 1.00 0.00 C ATOM 235 O SER A 19 -3.284 -7.815 0.553 1.00 0.00 O ATOM 236 CB SER A 19 -1.251 -7.502 -1.215 1.00 0.00 C ATOM 237 OG SER A 19 -2.072 -8.288 -2.062 1.00 0.00 O ATOM 0 H SER A 19 -1.168 -4.332 -0.556 1.00 0.00 H new ATOM 0 HA SER A 19 -2.503 -5.795 -1.583 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.346 -7.211 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.937 -8.094 -0.356 1.00 0.00 H new ATOM 0 HG SER A 19 -2.899 -8.522 -1.591 1.00 0.00 H new ATOM 243 N LYS A 20 -3.636 -5.626 0.932 1.00 0.00 N ATOM 244 CA LYS A 20 -4.651 -5.854 1.954 1.00 0.00 C ATOM 245 C LYS A 20 -6.044 -5.541 1.415 1.00 0.00 C ATOM 246 O LYS A 20 -6.193 -5.084 0.283 1.00 0.00 O ATOM 247 CB LYS A 20 -4.365 -4.995 3.187 1.00 0.00 C ATOM 248 CG LYS A 20 -5.057 -5.488 4.446 1.00 0.00 C ATOM 249 CD LYS A 20 -4.303 -5.070 5.697 1.00 0.00 C ATOM 250 CE LYS A 20 -4.445 -3.579 5.961 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.111 -3.230 7.370 1.00 0.00 N ATOM 0 H LYS A 20 -3.440 -4.643 0.745 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.617 -6.906 2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.289 -4.970 3.360 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.680 -3.971 2.987 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.072 -5.093 4.483 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.139 -6.574 4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.679 -5.630 6.554 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.248 -5.323 5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.791 -3.027 5.286 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.466 -3.267 5.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.220 -2.205 7.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.751 -3.737 8.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.128 -3.504 7.572 1.00 0.00 H new ATOM 265 N ALA A 21 -7.060 -5.788 2.236 1.00 0.00 N ATOM 266 CA ALA A 21 -8.439 -5.529 1.843 1.00 0.00 C ATOM 267 C ALA A 21 -9.187 -4.769 2.933 1.00 0.00 C ATOM 268 O ALA A 21 -9.057 -5.075 4.118 1.00 0.00 O ATOM 269 CB ALA A 21 -9.151 -6.835 1.524 1.00 0.00 C ATOM 0 H ALA A 21 -6.953 -6.167 3.177 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.425 -4.908 0.948 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.180 -6.626 1.232 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.637 -7.339 0.706 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.147 -7.476 2.405 1.00 0.00 H new ATOM 275 N PHE A 22 -9.971 -3.776 2.525 1.00 0.00 N ATOM 276 CA PHE A 22 -10.738 -2.971 3.467 1.00 0.00 C ATOM 277 C PHE A 22 -12.226 -3.010 3.130 1.00 0.00 C ATOM 278 O PHE A 22 -12.612 -3.328 2.005 1.00 0.00 O ATOM 279 CB PHE A 22 -10.239 -1.525 3.460 1.00 0.00 C ATOM 280 CG PHE A 22 -8.794 -1.387 3.845 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.798 -1.459 2.885 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.433 -1.186 5.168 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.467 -1.332 3.237 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.104 -1.058 5.525 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.119 -1.133 4.558 1.00 0.00 C ATOM 0 H PHE A 22 -10.091 -3.510 1.548 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.598 -3.391 4.463 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.383 -1.104 2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.847 -0.936 4.146 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.064 -1.616 1.850 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.198 -1.129 5.928 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.700 -1.388 2.479 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.835 -0.899 6.559 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.080 -1.036 4.835 1.00 0.00 H new ATOM 295 N THR A 23 -13.058 -2.683 4.114 1.00 0.00 N ATOM 296 CA THR A 23 -14.503 -2.682 3.924 1.00 0.00 C ATOM 297 C THR A 23 -15.056 -1.261 3.917 1.00 0.00 C ATOM 298 O THR A 23 -16.235 -1.043 4.193 1.00 0.00 O ATOM 299 CB THR A 23 -15.215 -3.492 5.024 1.00 0.00 C ATOM 300 OG1 THR A 23 -14.979 -2.894 6.303 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.730 -4.934 5.035 1.00 0.00 C ATOM 0 H THR A 23 -12.756 -2.415 5.051 1.00 0.00 H new ATOM 0 HA THR A 23 -14.695 -3.148 2.958 1.00 0.00 H new ATOM 0 HB THR A 23 -16.284 -3.487 4.813 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.436 -3.414 6.997 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.247 -5.486 5.820 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.938 -5.395 4.070 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.657 -4.955 5.223 1.00 0.00 H new ATOM 309 N GLN A 24 -14.196 -0.299 3.599 1.00 0.00 N ATOM 310 CA GLN A 24 -14.600 1.102 3.556 1.00 0.00 C ATOM 311 C GLN A 24 -13.548 1.950 2.848 1.00 0.00 C ATOM 312 O GLN A 24 -12.437 2.126 3.349 1.00 0.00 O ATOM 313 CB GLN A 24 -14.831 1.631 4.972 1.00 0.00 C ATOM 314 CG GLN A 24 -16.259 1.454 5.462 1.00 0.00 C ATOM 315 CD GLN A 24 -16.667 2.515 6.466 1.00 0.00 C ATOM 316 OE1 GLN A 24 -16.916 3.665 6.104 1.00 0.00 O ATOM 317 NE2 GLN A 24 -16.737 2.133 7.736 1.00 0.00 N ATOM 0 H GLN A 24 -13.216 -0.463 3.368 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.532 1.169 2.995 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.155 1.119 5.657 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -14.574 2.690 5.002 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.938 1.485 4.610 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.364 0.469 5.917 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.522 1.169 7.991 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.006 2.803 8.456 1.00 0.00 H new ATOM 326 N LYS A 25 -13.905 2.473 1.680 1.00 0.00 N ATOM 327 CA LYS A 25 -12.994 3.304 0.903 1.00 0.00 C ATOM 328 C LYS A 25 -12.312 4.342 1.790 1.00 0.00 C ATOM 329 O LYS A 25 -11.135 4.650 1.608 1.00 0.00 O ATOM 330 CB LYS A 25 -13.748 4.004 -0.230 1.00 0.00 C ATOM 331 CG LYS A 25 -14.703 5.083 0.251 1.00 0.00 C ATOM 332 CD LYS A 25 -14.024 6.441 0.312 1.00 0.00 C ATOM 333 CE LYS A 25 -13.776 7.003 -1.079 1.00 0.00 C ATOM 334 NZ LYS A 25 -12.447 6.596 -1.613 1.00 0.00 N ATOM 0 H LYS A 25 -14.820 2.336 1.251 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.228 2.656 0.476 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.026 4.448 -0.915 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.309 3.260 -0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.562 5.134 -0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.083 4.820 1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.644 7.134 0.880 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.077 6.352 0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.559 6.659 -1.754 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.837 8.091 -1.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.964 7.426 -2.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.872 6.196 -0.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.576 5.881 -2.357 1.00 0.00 H new ATOM 348 N ALA A 26 -13.060 4.875 2.751 1.00 0.00 N ATOM 349 CA ALA A 26 -12.527 5.874 3.668 1.00 0.00 C ATOM 350 C ALA A 26 -11.309 5.340 4.414 1.00 0.00 C ATOM 351 O ALA A 26 -10.354 6.075 4.670 1.00 0.00 O ATOM 352 CB ALA A 26 -13.600 6.313 4.653 1.00 0.00 C ATOM 0 H ALA A 26 -14.037 4.631 2.914 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.212 6.737 3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.187 7.059 5.332 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.440 6.743 4.108 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.942 5.451 5.226 1.00 0.00 H new ATOM 358 N HIS A 27 -11.348 4.058 4.761 1.00 0.00 N ATOM 359 CA HIS A 27 -10.246 3.426 5.478 1.00 0.00 C ATOM 360 C HIS A 27 -9.087 3.120 4.534 1.00 0.00 C ATOM 361 O HIS A 27 -7.920 3.255 4.903 1.00 0.00 O ATOM 362 CB HIS A 27 -10.721 2.139 6.154 1.00 0.00 C ATOM 363 CG HIS A 27 -11.349 2.363 7.495 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.594 1.878 7.834 1.00 0.00 N ATOM 365 CD2 HIS A 27 -10.895 3.025 8.585 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.880 2.232 9.074 1.00 0.00 C ATOM 367 NE2 HIS A 27 -11.865 2.929 9.553 1.00 0.00 N ATOM 0 H HIS A 27 -12.130 3.436 4.558 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.896 4.121 6.241 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.440 1.641 5.504 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.873 1.464 6.267 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.947 3.534 8.677 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.789 1.992 9.606 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.810 3.330 10.489 1.00 0.00 H new ATOM 375 N LEU A 28 -9.417 2.708 3.315 1.00 0.00 N ATOM 376 CA LEU A 28 -8.404 2.383 2.317 1.00 0.00 C ATOM 377 C LEU A 28 -7.685 3.641 1.841 1.00 0.00 C ATOM 378 O LEU A 28 -6.473 3.777 2.009 1.00 0.00 O ATOM 379 CB LEU A 28 -9.043 1.666 1.127 1.00 0.00 C ATOM 380 CG LEU A 28 -8.131 1.414 -0.075 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.172 0.270 0.214 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.957 1.120 -1.319 1.00 0.00 C ATOM 0 H LEU A 28 -10.378 2.591 2.994 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.672 1.722 2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.430 0.707 1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.898 2.253 0.792 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.545 2.315 -0.258 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.531 0.105 -0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.557 0.520 1.078 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.740 -0.637 0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.292 0.943 -2.164 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.570 0.235 -1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.602 1.971 -1.537 1.00 0.00 H new ATOM 394 N ALA A 29 -8.440 4.559 1.247 1.00 0.00 N ATOM 395 CA ALA A 29 -7.876 5.808 0.750 1.00 0.00 C ATOM 396 C ALA A 29 -6.909 6.414 1.761 1.00 0.00 C ATOM 397 O ALA A 29 -5.850 6.922 1.393 1.00 0.00 O ATOM 398 CB ALA A 29 -8.987 6.795 0.423 1.00 0.00 C ATOM 0 H ALA A 29 -9.444 4.461 1.098 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.319 5.589 -0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.552 7.723 0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.638 6.370 -0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.568 7.000 1.322 1.00 0.00 H new ATOM 404 N GLN A 30 -7.279 6.356 3.036 1.00 0.00 N ATOM 405 CA GLN A 30 -6.443 6.901 4.100 1.00 0.00 C ATOM 406 C GLN A 30 -5.174 6.074 4.272 1.00 0.00 C ATOM 407 O GLN A 30 -4.123 6.599 4.642 1.00 0.00 O ATOM 408 CB GLN A 30 -7.221 6.944 5.417 1.00 0.00 C ATOM 409 CG GLN A 30 -7.993 8.236 5.625 1.00 0.00 C ATOM 410 CD GLN A 30 -8.666 8.725 4.358 1.00 0.00 C ATOM 411 OE1 GLN A 30 -9.786 8.324 4.042 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.984 9.597 3.624 1.00 0.00 N ATOM 0 H GLN A 30 -8.152 5.937 3.358 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.158 7.916 3.821 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.917 6.106 5.446 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.525 6.809 6.245 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.747 8.084 6.397 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.314 9.006 5.991 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.058 9.902 3.924 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.386 9.961 2.760 1.00 0.00 H new ATOM 421 N HIS A 31 -5.277 4.776 4.002 1.00 0.00 N ATOM 422 CA HIS A 31 -4.136 3.876 4.127 1.00 0.00 C ATOM 423 C HIS A 31 -3.207 4.006 2.924 1.00 0.00 C ATOM 424 O HIS A 31 -2.015 4.271 3.075 1.00 0.00 O ATOM 425 CB HIS A 31 -4.614 2.430 4.263 1.00 0.00 C ATOM 426 CG HIS A 31 -3.528 1.419 4.059 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.639 1.058 5.049 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.190 0.690 2.969 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.802 0.152 4.578 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.115 -0.090 3.318 1.00 0.00 N ATOM 0 H HIS A 31 -6.139 4.324 3.695 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.581 4.154 5.023 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.047 2.291 5.253 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.408 2.249 3.539 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.629 1.433 5.998 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.676 0.717 2.005 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.998 -0.312 5.130 1.00 0.00 H new