USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 177:sc= -1.66 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.25 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 132:sc= 0.109 (180deg=-0.379) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.4! K(o=-10!,f=-12) USER MOD Set 1.5: A 35 HIS :FLIP no HE2:sc= -4.86! C(o=-12!,f=-10!) 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 16 ASN : amide:sc= 0 X(o=0,f=-0.29) 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 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.189 F(o=-0.71,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.192 10.911 -5.562 1.00 0.00 N ATOM 125 CA PRO A 12 -8.529 10.457 -6.788 1.00 0.00 C ATOM 126 C PRO A 12 -7.513 9.351 -6.522 1.00 0.00 C ATOM 127 O PRO A 12 -7.033 8.700 -7.450 1.00 0.00 O ATOM 128 CB PRO A 12 -7.826 11.717 -7.298 1.00 0.00 C ATOM 129 CG PRO A 12 -7.613 12.551 -6.082 1.00 0.00 C ATOM 130 CD PRO A 12 -8.782 12.272 -5.179 1.00 0.00 C ATOM 0 HA PRO A 12 -9.236 10.029 -7.499 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.880 11.474 -7.782 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.436 12.240 -8.035 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.673 12.296 -5.593 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.562 13.609 -6.339 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.499 12.326 -4.128 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.587 12.991 -5.330 1.00 0.00 H new ATOM 138 N TYR A 13 -7.191 9.143 -5.250 1.00 0.00 N ATOM 139 CA TYR A 13 -6.231 8.117 -4.863 1.00 0.00 C ATOM 140 C TYR A 13 -6.942 6.892 -4.294 1.00 0.00 C ATOM 141 O TYR A 13 -7.529 6.946 -3.213 1.00 0.00 O ATOM 142 CB TYR A 13 -5.246 8.673 -3.833 1.00 0.00 C ATOM 143 CG TYR A 13 -4.546 9.934 -4.285 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.500 9.882 -5.198 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.929 11.178 -3.798 1.00 0.00 C ATOM 146 CE1 TYR A 13 -2.856 11.032 -5.614 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.292 12.333 -4.209 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.256 12.255 -5.116 1.00 0.00 C ATOM 149 OH TYR A 13 -2.618 13.403 -5.527 1.00 0.00 O ATOM 0 H TYR A 13 -7.581 9.672 -4.470 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.682 7.814 -5.755 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.780 8.877 -2.905 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.498 7.912 -3.610 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.185 8.926 -5.590 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.738 11.243 -3.086 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.045 10.974 -6.324 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.604 13.292 -3.822 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.021 14.178 -5.083 1.00 0.00 H new ATOM 159 N LYS A 14 -6.884 5.788 -5.030 1.00 0.00 N ATOM 160 CA LYS A 14 -7.519 4.547 -4.601 1.00 0.00 C ATOM 161 C LYS A 14 -6.566 3.366 -4.754 1.00 0.00 C ATOM 162 O LYS A 14 -5.739 3.337 -5.667 1.00 0.00 O ATOM 163 CB LYS A 14 -8.793 4.296 -5.410 1.00 0.00 C ATOM 164 CG LYS A 14 -9.448 2.958 -5.114 1.00 0.00 C ATOM 165 CD LYS A 14 -10.455 3.069 -3.981 1.00 0.00 C ATOM 166 CE LYS A 14 -11.307 1.815 -3.868 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.533 1.901 -4.708 1.00 0.00 N ATOM 0 H LYS A 14 -6.403 5.727 -5.928 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.779 4.647 -3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.507 5.094 -5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.555 4.347 -6.472 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.947 2.590 -6.011 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.683 2.227 -4.852 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.930 3.239 -3.041 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.098 3.933 -4.148 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.719 0.948 -4.170 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.590 1.661 -2.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.087 1.027 -4.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.106 2.713 -4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.263 2.023 -5.705 1.00 0.00 H new ATOM 181 N CYS A 15 -6.686 2.394 -3.856 1.00 0.00 N ATOM 182 CA CYS A 15 -5.837 1.210 -3.892 1.00 0.00 C ATOM 183 C CYS A 15 -6.487 0.098 -4.709 1.00 0.00 C ATOM 184 O CYS A 15 -7.612 -0.315 -4.430 1.00 0.00 O ATOM 185 CB CYS A 15 -5.555 0.716 -2.471 1.00 0.00 C ATOM 186 SG CYS A 15 -4.433 -0.717 -2.391 1.00 0.00 S ATOM 0 H CYS A 15 -7.364 2.403 -3.094 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.896 1.483 -4.369 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.125 1.533 -1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.500 0.451 -1.996 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.204 -1.020 -1.148 1.00 0.00 H new ATOM 191 N ASN A 16 -5.770 -0.382 -5.720 1.00 0.00 N ATOM 192 CA ASN A 16 -6.277 -1.446 -6.579 1.00 0.00 C ATOM 193 C ASN A 16 -5.894 -2.817 -6.031 1.00 0.00 C ATOM 194 O ASN A 16 -5.944 -3.818 -6.745 1.00 0.00 O ATOM 195 CB ASN A 16 -5.736 -1.284 -8.001 1.00 0.00 C ATOM 196 CG ASN A 16 -6.606 -0.378 -8.851 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.165 0.603 -8.361 1.00 0.00 O ATOM 198 ND2 ASN A 16 -6.726 -0.706 -10.133 1.00 0.00 N ATOM 0 H ASN A 16 -4.837 -0.051 -5.964 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.364 -1.374 -6.601 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.726 -0.877 -7.958 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.666 -2.264 -8.474 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.300 -0.135 -10.754 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.244 -1.528 -10.496 1.00 0.00 H new ATOM 205 N GLU A 17 -5.512 -2.854 -4.758 1.00 0.00 N ATOM 206 CA GLU A 17 -5.120 -4.102 -4.114 1.00 0.00 C ATOM 207 C GLU A 17 -6.237 -4.625 -3.216 1.00 0.00 C ATOM 208 O GLU A 17 -6.610 -5.796 -3.287 1.00 0.00 O ATOM 209 CB GLU A 17 -3.844 -3.900 -3.295 1.00 0.00 C ATOM 210 CG GLU A 17 -2.759 -3.137 -4.036 1.00 0.00 C ATOM 211 CD GLU A 17 -2.433 -3.748 -5.385 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.108 -4.953 -5.426 1.00 0.00 O ATOM 213 OE2 GLU A 17 -2.502 -3.022 -6.398 1.00 0.00 O ATOM 0 H GLU A 17 -5.466 -2.034 -4.153 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.929 -4.839 -4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.092 -3.364 -2.379 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.454 -4.874 -2.999 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.078 -2.104 -4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.856 -3.111 -3.425 1.00 0.00 H new ATOM 220 N CYS A 18 -6.767 -3.748 -2.369 1.00 0.00 N ATOM 221 CA CYS A 18 -7.840 -4.119 -1.455 1.00 0.00 C ATOM 222 C CYS A 18 -9.096 -3.296 -1.728 1.00 0.00 C ATOM 223 O CYS A 18 -10.199 -3.834 -1.807 1.00 0.00 O ATOM 224 CB CYS A 18 -7.394 -3.924 -0.005 1.00 0.00 C ATOM 225 SG CYS A 18 -6.845 -2.230 0.382 1.00 0.00 S ATOM 0 H CYS A 18 -6.470 -2.775 -2.297 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.074 -5.171 -1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.219 -4.187 0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.580 -4.616 0.210 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.062 -1.801 -0.563 1.00 0.00 H new ATOM 230 N GLY A 19 -8.918 -1.986 -1.870 1.00 0.00 N ATOM 231 CA GLY A 19 -10.045 -1.109 -2.133 1.00 0.00 C ATOM 232 C GLY A 19 -10.121 0.046 -1.154 1.00 0.00 C ATOM 233 O GLY A 19 -11.209 0.475 -0.771 1.00 0.00 O ATOM 0 H GLY A 19 -8.015 -1.517 -1.808 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.968 -0.717 -3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.969 -1.685 -2.083 1.00 0.00 H new ATOM 237 N LYS A 20 -8.961 0.550 -0.745 1.00 0.00 N ATOM 238 CA LYS A 20 -8.899 1.662 0.197 1.00 0.00 C ATOM 239 C LYS A 20 -8.618 2.974 -0.529 1.00 0.00 C ATOM 240 O LYS A 20 -7.838 3.014 -1.480 1.00 0.00 O ATOM 241 CB LYS A 20 -7.818 1.407 1.249 1.00 0.00 C ATOM 242 CG LYS A 20 -8.247 0.444 2.342 1.00 0.00 C ATOM 243 CD LYS A 20 -7.192 0.326 3.428 1.00 0.00 C ATOM 244 CE LYS A 20 -7.573 -0.719 4.465 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.732 -2.070 3.858 1.00 0.00 N ATOM 0 H LYS A 20 -8.051 0.206 -1.051 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.867 1.741 0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.930 1.012 0.756 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.534 2.356 1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.185 0.785 2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.436 -0.538 1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.234 0.062 2.979 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.060 1.292 3.915 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.808 -0.757 5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.504 -0.427 4.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.213 -2.769 4.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.740 -2.323 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.354 -2.062 2.889 1.00 0.00 H new ATOM 259 N VAL A 21 -9.259 4.046 -0.073 1.00 0.00 N ATOM 260 CA VAL A 21 -9.076 5.360 -0.678 1.00 0.00 C ATOM 261 C VAL A 21 -8.275 6.279 0.238 1.00 0.00 C ATOM 262 O VAL A 21 -8.369 6.189 1.462 1.00 0.00 O ATOM 263 CB VAL A 21 -10.428 6.024 -0.998 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.285 6.993 -2.162 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.482 4.968 -1.298 1.00 0.00 C ATOM 0 H VAL A 21 -9.909 4.030 0.713 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.526 5.207 -1.607 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.752 6.589 -0.124 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.250 7.452 -2.374 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.563 7.768 -1.904 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.939 6.454 -3.044 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.431 5.455 -1.522 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.168 4.374 -2.156 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.603 4.318 -0.431 1.00 0.00 H new ATOM 275 N PHE A 22 -7.487 7.164 -0.364 1.00 0.00 N ATOM 276 CA PHE A 22 -6.668 8.100 0.398 1.00 0.00 C ATOM 277 C PHE A 22 -6.790 9.513 -0.167 1.00 0.00 C ATOM 278 O PHE A 22 -7.090 9.699 -1.347 1.00 0.00 O ATOM 279 CB PHE A 22 -5.203 7.658 0.384 1.00 0.00 C ATOM 280 CG PHE A 22 -4.997 6.255 0.879 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.207 5.172 0.039 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.591 6.018 2.182 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.018 3.880 0.492 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.400 4.728 2.640 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.613 3.658 1.794 1.00 0.00 C ATOM 0 H PHE A 22 -7.398 7.253 -1.376 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.028 8.106 1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.817 7.737 -0.632 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.619 8.342 1.000 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.522 5.340 -0.980 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.422 6.851 2.848 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.187 3.045 -0.171 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.084 4.557 3.659 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.463 2.649 2.149 1.00 0.00 H new ATOM 295 N THR A 23 -6.555 10.506 0.684 1.00 0.00 N ATOM 296 CA THR A 23 -6.639 11.902 0.272 1.00 0.00 C ATOM 297 C THR A 23 -5.445 12.294 -0.590 1.00 0.00 C ATOM 298 O THR A 23 -5.576 13.085 -1.523 1.00 0.00 O ATOM 299 CB THR A 23 -6.710 12.843 1.489 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.799 14.204 1.051 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.489 12.670 2.379 1.00 0.00 C ATOM 0 H THR A 23 -6.305 10.370 1.663 1.00 0.00 H new ATOM 0 HA THR A 23 -7.554 12.005 -0.312 1.00 0.00 H new ATOM 0 HB THR A 23 -7.599 12.588 2.066 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.845 14.796 1.830 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.562 13.345 3.232 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.440 11.641 2.734 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.588 12.900 1.810 1.00 0.00 H new ATOM 309 N GLN A 24 -4.282 11.734 -0.272 1.00 0.00 N ATOM 310 CA GLN A 24 -3.065 12.026 -1.020 1.00 0.00 C ATOM 311 C GLN A 24 -2.457 10.749 -1.590 1.00 0.00 C ATOM 312 O GLN A 24 -2.934 9.648 -1.319 1.00 0.00 O ATOM 313 CB GLN A 24 -2.048 12.733 -0.122 1.00 0.00 C ATOM 314 CG GLN A 24 -2.458 14.143 0.269 1.00 0.00 C ATOM 315 CD GLN A 24 -1.269 15.035 0.569 1.00 0.00 C ATOM 316 OE1 GLN A 24 -0.751 15.718 -0.316 1.00 0.00 O ATOM 317 NE2 GLN A 24 -0.829 15.034 1.822 1.00 0.00 N ATOM 0 H GLN A 24 -4.157 11.076 0.498 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.326 12.683 -1.849 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.902 12.142 0.782 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.088 12.772 -0.636 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.044 14.584 -0.538 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.105 14.099 1.145 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.288 14.453 2.523 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.032 15.614 2.083 1.00 0.00 H new ATOM 326 N ASN A 25 -1.401 10.905 -2.382 1.00 0.00 N ATOM 327 CA ASN A 25 -0.728 9.764 -2.992 1.00 0.00 C ATOM 328 C ASN A 25 0.180 9.065 -1.984 1.00 0.00 C ATOM 329 O ASN A 25 0.086 7.854 -1.784 1.00 0.00 O ATOM 330 CB ASN A 25 0.090 10.215 -4.204 1.00 0.00 C ATOM 331 CG ASN A 25 0.948 9.100 -4.770 1.00 0.00 C ATOM 332 OD1 ASN A 25 0.539 7.940 -4.798 1.00 0.00 O ATOM 333 ND2 ASN A 25 2.147 9.449 -5.224 1.00 0.00 N ATOM 0 H ASN A 25 -0.993 11.810 -2.616 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.491 9.057 -3.319 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.584 10.580 -4.979 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.728 11.051 -3.918 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.770 8.742 -5.616 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.445 10.424 -5.181 1.00 0.00 H new ATOM 340 N SER A 26 1.057 9.837 -1.351 1.00 0.00 N ATOM 341 CA SER A 26 1.984 9.293 -0.366 1.00 0.00 C ATOM 342 C SER A 26 1.323 8.184 0.447 1.00 0.00 C ATOM 343 O SER A 26 1.824 7.061 0.509 1.00 0.00 O ATOM 344 CB SER A 26 2.479 10.400 0.567 1.00 0.00 C ATOM 345 OG SER A 26 3.109 11.438 -0.163 1.00 0.00 O ATOM 0 H SER A 26 1.145 10.842 -1.503 1.00 0.00 H new ATOM 0 HA SER A 26 2.836 8.871 -0.899 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.640 10.806 1.132 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.179 9.984 1.291 1.00 0.00 H new ATOM 0 HG SER A 26 3.415 12.134 0.456 1.00 0.00 H new ATOM 351 N HIS A 27 0.195 8.509 1.070 1.00 0.00 N ATOM 352 CA HIS A 27 -0.537 7.541 1.880 1.00 0.00 C ATOM 353 C HIS A 27 -0.799 6.261 1.093 1.00 0.00 C ATOM 354 O HIS A 27 -0.606 5.156 1.601 1.00 0.00 O ATOM 355 CB HIS A 27 -1.860 8.141 2.357 1.00 0.00 C ATOM 356 CG HIS A 27 -1.728 9.532 2.896 1.00 0.00 C ATOM 357 ND1 HIS A 27 -0.666 10.175 3.434 1.00 0.00 N flip ATOM 358 CD2 HIS A 27 -2.772 10.432 2.921 1.00 0.00 C flip ATOM 359 CE1 HIS A 27 -1.083 11.440 3.770 1.00 0.00 C flip ATOM 360 NE2 HIS A 27 -2.358 11.569 3.449 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.232 9.434 1.030 1.00 0.00 H new ATOM 0 HA HIS A 27 0.075 7.293 2.747 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.567 8.148 1.527 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.282 7.499 3.130 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.773 10.237 2.564 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.469 12.204 4.223 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.926 12.405 3.586 1.00 0.00 H new ATOM 368 N LEU A 28 -1.241 6.417 -0.150 1.00 0.00 N ATOM 369 CA LEU A 28 -1.531 5.274 -1.009 1.00 0.00 C ATOM 370 C LEU A 28 -0.257 4.502 -1.336 1.00 0.00 C ATOM 371 O LEU A 28 -0.259 3.272 -1.382 1.00 0.00 O ATOM 372 CB LEU A 28 -2.205 5.739 -2.301 1.00 0.00 C ATOM 373 CG LEU A 28 -2.491 4.652 -3.338 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.427 3.600 -2.764 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.081 5.262 -4.601 1.00 0.00 C ATOM 0 H LEU A 28 -1.407 7.324 -0.586 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.209 4.610 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.147 6.223 -2.042 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.574 6.498 -2.764 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.550 4.168 -3.598 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.619 2.835 -3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.966 3.141 -1.889 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.368 4.069 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.278 4.474 -5.328 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.013 5.773 -4.358 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.375 5.977 -5.024 1.00 0.00 H new ATOM 387 N ALA A 29 0.831 5.232 -1.561 1.00 0.00 N ATOM 388 CA ALA A 29 2.113 4.616 -1.879 1.00 0.00 C ATOM 389 C ALA A 29 2.640 3.806 -0.700 1.00 0.00 C ATOM 390 O ALA A 29 3.075 2.666 -0.863 1.00 0.00 O ATOM 391 CB ALA A 29 3.123 5.679 -2.285 1.00 0.00 C ATOM 0 H ALA A 29 0.850 6.251 -1.529 1.00 0.00 H new ATOM 0 HA ALA A 29 1.963 3.934 -2.716 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.076 5.205 -2.520 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.757 6.212 -3.162 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.260 6.383 -1.464 1.00 0.00 H new ATOM 397 N ARG A 30 2.599 4.402 0.488 1.00 0.00 N ATOM 398 CA ARG A 30 3.075 3.735 1.694 1.00 0.00 C ATOM 399 C ARG A 30 2.120 2.621 2.112 1.00 0.00 C ATOM 400 O ARG A 30 2.461 1.774 2.939 1.00 0.00 O ATOM 401 CB ARG A 30 3.228 4.745 2.833 1.00 0.00 C ATOM 402 CG ARG A 30 1.911 5.125 3.491 1.00 0.00 C ATOM 403 CD ARG A 30 2.135 5.830 4.819 1.00 0.00 C ATOM 404 NE ARG A 30 2.332 4.883 5.914 1.00 0.00 N ATOM 405 CZ ARG A 30 2.984 5.179 7.033 1.00 0.00 C ATOM 406 NH1 ARG A 30 3.499 6.389 7.204 1.00 0.00 N ATOM 407 NH2 ARG A 30 3.121 4.264 7.984 1.00 0.00 N ATOM 0 H ARG A 30 2.241 5.345 0.641 1.00 0.00 H new ATOM 0 HA ARG A 30 4.047 3.293 1.476 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.895 4.330 3.588 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.705 5.646 2.447 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.344 5.774 2.824 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.311 4.229 3.650 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.006 6.481 4.742 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.279 6.467 5.040 1.00 0.00 H new ATOM 0 HE ARG A 30 1.948 3.943 5.814 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.395 7.095 6.475 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.999 6.614 8.064 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.726 3.332 7.856 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.622 4.492 8.843 1.00 0.00 H new ATOM 421 N HIS A 31 0.922 2.628 1.536 1.00 0.00 N ATOM 422 CA HIS A 31 -0.083 1.618 1.849 1.00 0.00 C ATOM 423 C HIS A 31 0.033 0.426 0.904 1.00 0.00 C ATOM 424 O HIS A 31 0.090 -0.723 1.343 1.00 0.00 O ATOM 425 CB HIS A 31 -1.486 2.219 1.761 1.00 0.00 C ATOM 426 CG HIS A 31 -2.578 1.194 1.748 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.997 0.527 2.880 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.338 0.723 0.732 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.968 -0.310 2.560 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.193 -0.211 1.263 1.00 0.00 N ATOM 0 H HIS A 31 0.624 3.322 0.850 1.00 0.00 H new ATOM 0 HA HIS A 31 0.091 1.271 2.867 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.639 2.889 2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.557 2.824 0.857 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.282 1.025 -0.303 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.489 -0.964 3.243 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.889 -0.742 0.740 1.00 0.00 H new ATOM 438 N ARG A 32 0.066 0.707 -0.394 1.00 0.00 N ATOM 439 CA ARG A 32 0.172 -0.342 -1.401 1.00 0.00 C ATOM 440 C ARG A 32 1.215 -1.380 -0.996 1.00 0.00 C ATOM 441 O ARG A 32 0.996 -2.583 -1.136 1.00 0.00 O ATOM 442 CB ARG A 32 0.537 0.259 -2.759 1.00 0.00 C ATOM 443 CG ARG A 32 -0.621 0.969 -3.441 1.00 0.00 C ATOM 444 CD ARG A 32 -0.505 0.895 -4.956 1.00 0.00 C ATOM 445 NE ARG A 32 -1.634 1.540 -5.623 1.00 0.00 N ATOM 446 CZ ARG A 32 -1.999 1.273 -6.872 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.328 0.378 -7.585 1.00 0.00 N ATOM 448 NH2 ARG A 32 -3.037 1.900 -7.410 1.00 0.00 N ATOM 0 H ARG A 32 0.021 1.653 -0.773 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.797 -0.835 -1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.357 0.964 -2.626 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.901 -0.534 -3.412 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.562 0.519 -3.125 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.645 2.013 -3.127 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.423 1.371 -5.272 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.449 -0.149 -5.265 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.171 2.233 -5.101 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.530 -0.107 -7.174 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.610 0.175 -8.544 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.556 2.588 -6.864 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.316 1.694 -8.369 1.00 0.00 H new ATOM 462 N ARG A 33 2.350 -0.905 -0.493 1.00 0.00 N ATOM 463 CA ARG A 33 3.428 -1.792 -0.070 1.00 0.00 C ATOM 464 C ARG A 33 2.886 -2.943 0.772 1.00 0.00 C ATOM 465 O ARG A 33 3.362 -4.074 0.676 1.00 0.00 O ATOM 466 CB ARG A 33 4.475 -1.012 0.728 1.00 0.00 C ATOM 467 CG ARG A 33 3.878 -0.095 1.783 1.00 0.00 C ATOM 468 CD ARG A 33 3.785 -0.787 3.134 1.00 0.00 C ATOM 469 NE ARG A 33 5.077 -0.833 3.815 1.00 0.00 N ATOM 470 CZ ARG A 33 5.209 -0.939 5.133 1.00 0.00 C ATOM 471 NH1 ARG A 33 4.135 -1.010 5.907 1.00 0.00 N ATOM 472 NH2 ARG A 33 6.418 -0.975 5.678 1.00 0.00 N ATOM 0 H ARG A 33 2.547 0.088 -0.368 1.00 0.00 H new ATOM 0 HA ARG A 33 3.896 -2.206 -0.963 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.150 -1.718 1.212 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.075 -0.417 0.040 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.489 0.803 1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.885 0.226 1.468 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.063 -0.263 3.761 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.411 -1.802 2.997 1.00 0.00 H new ATOM 0 HE ARG A 33 5.923 -0.781 3.248 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.204 -0.983 5.491 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.240 -1.091 6.918 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.246 -0.921 5.085 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.519 -1.056 6.690 1.00 0.00 H new ATOM 486 N VAL A 34 1.887 -2.646 1.598 1.00 0.00 N ATOM 487 CA VAL A 34 1.280 -3.656 2.457 1.00 0.00 C ATOM 488 C VAL A 34 1.029 -4.950 1.691 1.00 0.00 C ATOM 489 O VAL A 34 1.117 -6.043 2.251 1.00 0.00 O ATOM 490 CB VAL A 34 -0.051 -3.160 3.052 1.00 0.00 C ATOM 491 CG1 VAL A 34 0.162 -1.875 3.838 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.083 -2.957 1.954 1.00 0.00 C ATOM 0 H VAL A 34 1.481 -1.715 1.690 1.00 0.00 H new ATOM 0 HA VAL A 34 1.984 -3.847 3.267 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.428 -3.919 3.737 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.789 -1.539 4.251 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.866 -2.058 4.650 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.562 -1.106 3.177 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.017 -2.606 2.393 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.716 -2.217 1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.256 -3.902 1.438 1.00 0.00 H new ATOM 502 N HIS A 35 0.718 -4.820 0.405 1.00 0.00 N ATOM 503 CA HIS A 35 0.455 -5.980 -0.440 1.00 0.00 C ATOM 504 C HIS A 35 1.732 -6.447 -1.132 1.00 0.00 C ATOM 505 O HIS A 35 1.886 -6.294 -2.344 1.00 0.00 O ATOM 506 CB HIS A 35 -0.612 -5.647 -1.483 1.00 0.00 C ATOM 507 CG HIS A 35 -1.878 -5.107 -0.892 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.328 -3.836 -0.774 1.00 0.00 N flip ATOM 509 CD2 HIS A 35 -2.850 -5.910 -0.334 1.00 0.00 C flip ATOM 510 CE1 HIS A 35 -3.552 -3.893 -0.154 1.00 0.00 C flip ATOM 511 NE2 HIS A 35 -3.844 -5.156 0.101 1.00 0.00 N flip ATOM 0 H HIS A 35 0.642 -3.923 -0.075 1.00 0.00 H new ATOM 0 HA HIS A 35 0.090 -6.787 0.196 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.208 -4.917 -2.184 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.842 -6.546 -2.055 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.847 -2.993 -1.087 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.806 -6.987 -0.264 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.175 -3.044 0.086 1.00 0.00 H new