USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 177 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 67:sc= 1.41 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.707 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.515 K(o=-5,f=-7.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -6.57! K(o=-5!,f=-4.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -51:sc= -0.389 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.18) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.863 X(o=-0.86,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -54:sc= 0.722 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.411 -6.766 0.200 1.00 0.00 N ATOM 131 CA TYR A 13 2.648 -5.625 0.690 1.00 0.00 C ATOM 132 C TYR A 13 3.451 -4.832 1.716 1.00 0.00 C ATOM 133 O TYR A 13 3.737 -5.321 2.809 1.00 0.00 O ATOM 134 CB TYR A 13 1.330 -6.094 1.310 1.00 0.00 C ATOM 135 CG TYR A 13 0.543 -7.030 0.421 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.300 -6.536 -0.567 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.642 -8.408 0.569 1.00 0.00 C ATOM 138 CE1 TYR A 13 -1.022 -7.387 -1.381 1.00 0.00 C ATOM 139 CE2 TYR A 13 -0.075 -9.267 -0.241 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.906 -8.752 -1.214 1.00 0.00 C ATOM 141 OH TYR A 13 -1.623 -9.603 -2.024 1.00 0.00 O ATOM 0 HA TYR A 13 2.432 -4.974 -0.157 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.540 -6.595 2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.716 -5.223 1.541 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.392 -5.468 -0.701 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.291 -8.815 1.331 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.673 -6.986 -2.144 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.015 -10.336 -0.113 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.428 -10.531 -1.778 1.00 0.00 H new ATOM 151 N GLU A 14 3.812 -3.604 1.355 1.00 0.00 N ATOM 152 CA GLU A 14 4.583 -2.742 2.244 1.00 0.00 C ATOM 153 C GLU A 14 4.005 -1.331 2.270 1.00 0.00 C ATOM 154 O GLU A 14 3.892 -0.675 1.234 1.00 0.00 O ATOM 155 CB GLU A 14 6.047 -2.698 1.804 1.00 0.00 C ATOM 156 CG GLU A 14 7.018 -2.439 2.943 1.00 0.00 C ATOM 157 CD GLU A 14 8.360 -1.923 2.461 1.00 0.00 C ATOM 158 OE1 GLU A 14 9.090 -2.693 1.802 1.00 0.00 O ATOM 159 OE2 GLU A 14 8.680 -0.749 2.742 1.00 0.00 O ATOM 0 H GLU A 14 3.583 -3.184 0.454 1.00 0.00 H new ATOM 0 HA GLU A 14 4.526 -3.157 3.250 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.303 -3.645 1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.168 -1.919 1.051 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.581 -1.715 3.631 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.168 -3.361 3.504 1.00 0.00 H new ATOM 166 N CYS A 15 3.639 -0.869 3.461 1.00 0.00 N ATOM 167 CA CYS A 15 3.072 0.464 3.624 1.00 0.00 C ATOM 168 C CYS A 15 4.136 1.538 3.415 1.00 0.00 C ATOM 169 O CYS A 15 4.968 1.781 4.289 1.00 0.00 O ATOM 170 CB CYS A 15 2.450 0.610 5.015 1.00 0.00 C ATOM 171 SG CYS A 15 2.137 2.335 5.511 1.00 0.00 S ATOM 0 H CYS A 15 3.725 -1.399 4.328 1.00 0.00 H new ATOM 0 HA CYS A 15 2.296 0.596 2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.510 0.059 5.041 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.111 0.147 5.747 1.00 0.00 H new ATOM 0 HG CYS A 15 1.203 2.839 4.761 1.00 0.00 H new ATOM 176 N CYS A 16 4.102 2.177 2.250 1.00 0.00 N ATOM 177 CA CYS A 16 5.062 3.225 1.924 1.00 0.00 C ATOM 178 C CYS A 16 4.630 4.562 2.517 1.00 0.00 C ATOM 179 O CYS A 16 4.663 5.591 1.842 1.00 0.00 O ATOM 180 CB CYS A 16 5.215 3.352 0.407 1.00 0.00 C ATOM 181 SG CYS A 16 6.541 4.487 -0.114 1.00 0.00 S ATOM 0 H CYS A 16 3.420 1.987 1.516 1.00 0.00 H new ATOM 0 HA CYS A 16 6.024 2.950 2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.411 2.365 -0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.271 3.695 -0.015 1.00 0.00 H new ATOM 0 HG CYS A 16 6.405 5.624 0.501 1.00 0.00 H new ATOM 186 N GLU A 17 4.224 4.539 3.783 1.00 0.00 N ATOM 187 CA GLU A 17 3.784 5.750 4.466 1.00 0.00 C ATOM 188 C GLU A 17 4.444 5.872 5.836 1.00 0.00 C ATOM 189 O GLU A 17 4.883 6.952 6.233 1.00 0.00 O ATOM 190 CB GLU A 17 2.262 5.753 4.618 1.00 0.00 C ATOM 191 CG GLU A 17 1.520 5.467 3.323 1.00 0.00 C ATOM 192 CD GLU A 17 0.116 4.945 3.558 1.00 0.00 C ATOM 193 OE1 GLU A 17 -0.034 3.978 4.334 1.00 0.00 O ATOM 194 OE2 GLU A 17 -0.832 5.502 2.967 1.00 0.00 O ATOM 0 H GLU A 17 4.191 3.696 4.356 1.00 0.00 H new ATOM 0 HA GLU A 17 4.082 6.606 3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.978 5.008 5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.946 6.723 5.002 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.470 6.379 2.728 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.082 4.737 2.740 1.00 0.00 H new ATOM 201 N CYS A 18 4.510 4.757 6.556 1.00 0.00 N ATOM 202 CA CYS A 18 5.114 4.737 7.882 1.00 0.00 C ATOM 203 C CYS A 18 6.189 3.657 7.974 1.00 0.00 C ATOM 204 O CYS A 18 7.284 3.898 8.479 1.00 0.00 O ATOM 205 CB CYS A 18 4.044 4.498 8.950 1.00 0.00 C ATOM 206 SG CYS A 18 3.254 2.859 8.858 1.00 0.00 S ATOM 0 H CYS A 18 4.152 3.855 6.243 1.00 0.00 H new ATOM 0 HA CYS A 18 5.581 5.707 8.055 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.496 4.617 9.935 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.276 5.266 8.857 1.00 0.00 H new ATOM 0 HG CYS A 18 2.837 2.646 7.645 1.00 0.00 H new ATOM 211 N GLY A 19 5.867 2.465 7.481 1.00 0.00 N ATOM 212 CA GLY A 19 6.814 1.367 7.516 1.00 0.00 C ATOM 213 C GLY A 19 6.227 0.114 8.136 1.00 0.00 C ATOM 214 O GLY A 19 6.850 -0.515 8.992 1.00 0.00 O ATOM 0 H GLY A 19 4.966 2.241 7.058 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.146 1.145 6.502 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.696 1.670 8.081 1.00 0.00 H new ATOM 218 N LYS A 20 5.023 -0.249 7.706 1.00 0.00 N ATOM 219 CA LYS A 20 4.350 -1.434 8.224 1.00 0.00 C ATOM 220 C LYS A 20 4.202 -2.494 7.137 1.00 0.00 C ATOM 221 O LYS A 20 3.651 -2.229 6.069 1.00 0.00 O ATOM 222 CB LYS A 20 2.974 -1.062 8.780 1.00 0.00 C ATOM 223 CG LYS A 20 3.019 -0.504 10.192 1.00 0.00 C ATOM 224 CD LYS A 20 2.905 -1.607 11.231 1.00 0.00 C ATOM 225 CE LYS A 20 3.129 -1.074 12.638 1.00 0.00 C ATOM 226 NZ LYS A 20 1.899 -0.446 13.195 1.00 0.00 N ATOM 0 H LYS A 20 4.493 0.261 6.999 1.00 0.00 H new ATOM 0 HA LYS A 20 4.960 -1.846 9.028 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.512 -0.326 8.122 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.335 -1.945 8.768 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.951 0.041 10.339 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.207 0.211 10.328 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.919 -2.067 11.168 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.635 -2.387 11.016 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.448 -1.889 13.289 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.937 -0.342 12.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.092 -0.095 14.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.609 0.347 12.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.135 -1.151 13.231 1.00 0.00 H new ATOM 240 N VAL A 21 4.695 -3.696 7.418 1.00 0.00 N ATOM 241 CA VAL A 21 4.615 -4.797 6.465 1.00 0.00 C ATOM 242 C VAL A 21 3.454 -5.727 6.798 1.00 0.00 C ATOM 243 O VAL A 21 3.096 -5.898 7.963 1.00 0.00 O ATOM 244 CB VAL A 21 5.921 -5.612 6.438 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.952 -6.531 5.226 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.127 -4.685 6.446 1.00 0.00 C ATOM 0 H VAL A 21 5.154 -3.932 8.298 1.00 0.00 H new ATOM 0 HA VAL A 21 4.452 -4.355 5.482 1.00 0.00 H new ATOM 0 HB VAL A 21 5.962 -6.231 7.334 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.882 -7.099 5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.107 -7.219 5.269 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.889 -5.935 4.316 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.042 -5.278 6.427 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.095 -4.039 5.569 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.110 -4.074 7.348 1.00 0.00 H new ATOM 256 N PHE A 22 2.870 -6.328 5.766 1.00 0.00 N ATOM 257 CA PHE A 22 1.749 -7.242 5.949 1.00 0.00 C ATOM 258 C PHE A 22 1.914 -8.486 5.081 1.00 0.00 C ATOM 259 O PHE A 22 2.706 -8.498 4.138 1.00 0.00 O ATOM 260 CB PHE A 22 0.431 -6.541 5.609 1.00 0.00 C ATOM 261 CG PHE A 22 0.053 -5.468 6.589 1.00 0.00 C ATOM 262 CD1 PHE A 22 -0.569 -5.791 7.785 1.00 0.00 C ATOM 263 CD2 PHE A 22 0.319 -4.136 6.315 1.00 0.00 C ATOM 264 CE1 PHE A 22 -0.918 -4.806 8.689 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.027 -3.147 7.216 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.648 -3.482 8.404 1.00 0.00 C ATOM 0 H PHE A 22 3.155 -6.198 4.795 1.00 0.00 H new ATOM 0 HA PHE A 22 1.731 -7.549 6.995 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.508 -6.103 4.614 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.366 -7.283 5.569 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.783 -6.825 8.013 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.802 -3.868 5.387 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.401 -5.071 9.618 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.188 -2.113 6.992 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.922 -2.710 9.108 1.00 0.00 H new ATOM 276 N SER A 23 1.162 -9.532 5.407 1.00 0.00 N ATOM 277 CA SER A 23 1.228 -10.783 4.661 1.00 0.00 C ATOM 278 C SER A 23 0.170 -10.817 3.561 1.00 0.00 C ATOM 279 O SER A 23 0.419 -11.308 2.460 1.00 0.00 O ATOM 280 CB SER A 23 1.039 -11.974 5.602 1.00 0.00 C ATOM 281 OG SER A 23 1.487 -13.176 5.001 1.00 0.00 O ATOM 0 H SER A 23 0.500 -9.538 6.183 1.00 0.00 H new ATOM 0 HA SER A 23 2.212 -10.848 4.197 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.588 -11.800 6.528 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.014 -12.067 5.868 1.00 0.00 H new ATOM 0 HG SER A 23 1.357 -13.921 5.624 1.00 0.00 H new ATOM 287 N ARG A 24 -1.011 -10.291 3.869 1.00 0.00 N ATOM 288 CA ARG A 24 -2.107 -10.261 2.909 1.00 0.00 C ATOM 289 C ARG A 24 -2.657 -8.846 2.755 1.00 0.00 C ATOM 290 O ARG A 24 -2.957 -8.174 3.742 1.00 0.00 O ATOM 291 CB ARG A 24 -3.225 -11.209 3.349 1.00 0.00 C ATOM 292 CG ARG A 24 -2.750 -12.629 3.612 1.00 0.00 C ATOM 293 CD ARG A 24 -3.684 -13.361 4.563 1.00 0.00 C ATOM 294 NE ARG A 24 -4.932 -13.752 3.913 1.00 0.00 N ATOM 295 CZ ARG A 24 -5.062 -14.846 3.171 1.00 0.00 C ATOM 296 NH1 ARG A 24 -4.027 -15.653 2.987 1.00 0.00 N ATOM 297 NH2 ARG A 24 -6.231 -15.134 2.612 1.00 0.00 N ATOM 0 H ARG A 24 -1.233 -9.880 4.776 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.720 -10.589 1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.688 -10.816 4.254 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.997 -11.229 2.579 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.688 -13.174 2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.745 -12.606 4.033 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.184 -14.249 4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.905 -12.721 5.417 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.748 -13.152 4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.128 -15.435 3.416 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.130 -16.492 2.417 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.030 -14.515 2.752 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.331 -15.974 2.042 1.00 0.00 H new ATOM 311 N LYS A 25 -2.786 -8.399 1.511 1.00 0.00 N ATOM 312 CA LYS A 25 -3.300 -7.064 1.226 1.00 0.00 C ATOM 313 C LYS A 25 -4.389 -6.677 2.221 1.00 0.00 C ATOM 314 O LYS A 25 -4.357 -5.591 2.800 1.00 0.00 O ATOM 315 CB LYS A 25 -3.852 -7.001 -0.200 1.00 0.00 C ATOM 316 CG LYS A 25 -3.780 -5.617 -0.820 1.00 0.00 C ATOM 317 CD LYS A 25 -4.135 -5.647 -2.297 1.00 0.00 C ATOM 318 CE LYS A 25 -4.557 -4.274 -2.797 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.978 -3.976 -2.465 1.00 0.00 N ATOM 0 H LYS A 25 -2.542 -8.942 0.683 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.476 -6.357 1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.297 -7.700 -0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.890 -7.333 -0.194 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.461 -4.947 -0.295 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.775 -5.213 -0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.277 -5.997 -2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.942 -6.360 -2.464 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.914 -3.513 -2.355 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.418 -4.222 -3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.227 -3.032 -2.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.594 -4.687 -2.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.106 -4.000 -1.433 1.00 0.00 H new ATOM 333 N ASP A 26 -5.351 -7.572 2.416 1.00 0.00 N ATOM 334 CA ASP A 26 -6.449 -7.325 3.344 1.00 0.00 C ATOM 335 C ASP A 26 -5.953 -6.601 4.592 1.00 0.00 C ATOM 336 O ASP A 26 -6.455 -5.533 4.941 1.00 0.00 O ATOM 337 CB ASP A 26 -7.120 -8.642 3.736 1.00 0.00 C ATOM 338 CG ASP A 26 -8.152 -9.091 2.721 1.00 0.00 C ATOM 339 OD1 ASP A 26 -7.756 -9.458 1.595 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.356 -9.075 3.051 1.00 0.00 O ATOM 0 H ASP A 26 -5.393 -8.475 1.944 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.179 -6.689 2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.360 -9.416 3.843 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.598 -8.527 4.709 1.00 0.00 H new ATOM 345 N GLN A 27 -4.967 -7.191 5.260 1.00 0.00 N ATOM 346 CA GLN A 27 -4.406 -6.602 6.470 1.00 0.00 C ATOM 347 C GLN A 27 -3.846 -5.211 6.189 1.00 0.00 C ATOM 348 O GLN A 27 -3.850 -4.341 7.062 1.00 0.00 O ATOM 349 CB GLN A 27 -3.306 -7.502 7.037 1.00 0.00 C ATOM 350 CG GLN A 27 -3.767 -8.924 7.314 1.00 0.00 C ATOM 351 CD GLN A 27 -5.113 -8.976 8.010 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.315 -8.340 9.044 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.042 -9.738 7.444 1.00 0.00 N ATOM 0 H GLN A 27 -4.541 -8.076 4.984 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.206 -6.510 7.204 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.472 -7.529 6.335 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.930 -7.064 7.962 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.827 -9.472 6.374 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.024 -9.429 7.931 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.830 -10.248 6.586 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.967 -9.813 7.867 1.00 0.00 H new ATOM 362 N LEU A 28 -3.367 -5.007 4.967 1.00 0.00 N ATOM 363 CA LEU A 28 -2.803 -3.721 4.572 1.00 0.00 C ATOM 364 C LEU A 28 -3.902 -2.680 4.382 1.00 0.00 C ATOM 365 O LEU A 28 -3.812 -1.566 4.897 1.00 0.00 O ATOM 366 CB LEU A 28 -1.998 -3.871 3.279 1.00 0.00 C ATOM 367 CG LEU A 28 -1.286 -2.612 2.783 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.087 -2.487 3.423 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.170 -2.629 1.265 1.00 0.00 C ATOM 0 H LEU A 28 -3.358 -5.715 4.233 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.141 -3.382 5.368 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.252 -4.652 3.427 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.670 -4.217 2.494 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.879 -1.744 3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.578 -1.585 3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.020 -2.428 4.506 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.689 -3.358 3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.661 -1.726 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.600 -3.504 0.953 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.166 -2.669 0.824 1.00 0.00 H new ATOM 381 N VAL A 29 -4.941 -3.052 3.641 1.00 0.00 N ATOM 382 CA VAL A 29 -6.059 -2.152 3.386 1.00 0.00 C ATOM 383 C VAL A 29 -6.525 -1.477 4.671 1.00 0.00 C ATOM 384 O VAL A 29 -6.542 -0.250 4.768 1.00 0.00 O ATOM 385 CB VAL A 29 -7.248 -2.900 2.752 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.424 -1.957 2.548 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.833 -3.540 1.436 1.00 0.00 C ATOM 0 H VAL A 29 -5.032 -3.971 3.207 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.702 -1.394 2.689 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.562 -3.692 3.432 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.254 -2.503 2.099 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.735 -1.550 3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.127 -1.142 1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.684 -4.064 1.002 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.493 -2.767 0.747 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.024 -4.248 1.615 1.00 0.00 H new ATOM 397 N SER A 30 -6.902 -2.286 5.655 1.00 0.00 N ATOM 398 CA SER A 30 -7.372 -1.767 6.934 1.00 0.00 C ATOM 399 C SER A 30 -6.363 -0.786 7.525 1.00 0.00 C ATOM 400 O SER A 30 -6.738 0.203 8.156 1.00 0.00 O ATOM 401 CB SER A 30 -7.619 -2.915 7.915 1.00 0.00 C ATOM 402 OG SER A 30 -8.572 -2.549 8.898 1.00 0.00 O ATOM 0 H SER A 30 -6.891 -3.304 5.591 1.00 0.00 H new ATOM 0 HA SER A 30 -8.310 -1.238 6.762 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.970 -3.792 7.372 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.682 -3.193 8.398 1.00 0.00 H new ATOM 0 HG SER A 30 -8.714 -3.300 9.512 1.00 0.00 H new ATOM 408 N HIS A 31 -5.081 -1.067 7.317 1.00 0.00 N ATOM 409 CA HIS A 31 -4.017 -0.210 7.828 1.00 0.00 C ATOM 410 C HIS A 31 -4.001 1.129 7.098 1.00 0.00 C ATOM 411 O HIS A 31 -3.941 2.187 7.724 1.00 0.00 O ATOM 412 CB HIS A 31 -2.662 -0.902 7.681 1.00 0.00 C ATOM 413 CG HIS A 31 -1.516 -0.090 8.201 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.273 0.095 9.546 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.542 0.587 7.548 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.201 0.851 9.698 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.262 1.163 8.501 1.00 0.00 N ATOM 0 H HIS A 31 -4.753 -1.882 6.798 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.208 -0.025 8.885 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.691 -1.855 8.209 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.490 -1.126 6.628 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.420 0.660 6.477 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.225 1.161 10.641 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.083 1.738 8.315 1.00 0.00 H new ATOM 425 N GLN A 32 -4.053 1.075 5.771 1.00 0.00 N ATOM 426 CA GLN A 32 -4.042 2.284 4.956 1.00 0.00 C ATOM 427 C GLN A 32 -5.206 3.199 5.325 1.00 0.00 C ATOM 428 O GLN A 32 -5.156 4.408 5.096 1.00 0.00 O ATOM 429 CB GLN A 32 -4.111 1.925 3.471 1.00 0.00 C ATOM 430 CG GLN A 32 -2.880 1.191 2.965 1.00 0.00 C ATOM 431 CD GLN A 32 -2.924 0.939 1.471 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.925 1.221 0.811 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.836 0.406 0.928 1.00 0.00 N ATOM 0 H GLN A 32 -4.103 0.207 5.237 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.110 2.815 5.151 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.991 1.306 3.296 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.243 2.838 2.891 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.990 1.773 3.205 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.789 0.239 3.488 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.029 0.188 1.512 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.807 0.215 -0.073 1.00 0.00 H new ATOM 442 N LYS A 33 -6.254 2.615 5.896 1.00 0.00 N ATOM 443 CA LYS A 33 -7.430 3.376 6.297 1.00 0.00 C ATOM 444 C LYS A 33 -7.041 4.546 7.195 1.00 0.00 C ATOM 445 O LYS A 33 -7.723 5.571 7.228 1.00 0.00 O ATOM 446 CB LYS A 33 -8.426 2.470 7.025 1.00 0.00 C ATOM 447 CG LYS A 33 -8.973 1.349 6.159 1.00 0.00 C ATOM 448 CD LYS A 33 -10.199 1.794 5.379 1.00 0.00 C ATOM 449 CE LYS A 33 -10.929 0.610 4.765 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.892 -0.004 5.720 1.00 0.00 N ATOM 0 H LYS A 33 -6.312 1.616 6.091 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.899 3.772 5.397 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.939 2.038 7.899 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.256 3.075 7.389 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.201 1.014 5.466 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.230 0.496 6.787 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.875 2.336 6.040 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.899 2.486 4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.461 0.935 3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.204 -0.139 4.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.369 -0.807 5.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.381 -0.338 6.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.600 0.704 6.003 1.00 0.00 H new ATOM 464 N THR A 34 -5.940 4.387 7.922 1.00 0.00 N ATOM 465 CA THR A 34 -5.459 5.430 8.820 1.00 0.00 C ATOM 466 C THR A 34 -4.293 6.193 8.202 1.00 0.00 C ATOM 467 O THR A 34 -3.391 6.645 8.908 1.00 0.00 O ATOM 468 CB THR A 34 -5.016 4.845 10.174 1.00 0.00 C ATOM 469 OG1 THR A 34 -4.734 5.904 11.096 1.00 0.00 O ATOM 470 CG2 THR A 34 -3.783 3.969 10.008 1.00 0.00 C ATOM 0 H THR A 34 -5.364 3.545 7.907 1.00 0.00 H new ATOM 0 HA THR A 34 -6.291 6.115 8.984 1.00 0.00 H new ATOM 0 HB THR A 34 -5.828 4.231 10.563 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.088 6.523 10.696 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.489 3.567 10.978 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.009 3.148 9.328 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.966 4.564 9.599 1.00 0.00 H new ATOM 478 N HIS A 35 -4.318 6.334 6.881 1.00 0.00 N ATOM 479 CA HIS A 35 -3.262 7.045 6.168 1.00 0.00 C ATOM 480 C HIS A 35 -3.852 8.067 5.201 1.00 0.00 C ATOM 481 O HIS A 35 -3.352 9.186 5.084 1.00 0.00 O ATOM 482 CB HIS A 35 -2.378 6.057 5.407 1.00 0.00 C ATOM 483 CG HIS A 35 -1.241 5.520 6.221 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.193 6.302 6.659 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.993 4.270 6.679 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.651 5.556 7.349 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.189 4.319 7.376 1.00 0.00 N ATOM 0 H HIS A 35 -5.057 5.966 6.282 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.655 7.574 6.902 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.991 5.225 5.062 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.979 6.548 4.520 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.086 7.300 6.478 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.610 3.397 6.525 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.564 5.899 7.812 1.00 0.00 H new