USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 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 180:sc= -1.83 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.295 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.38! X(o=-5.8!,f=-5.5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.31 K(o=-5.8,f=-6.5!) 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 :FLIP amide:sc= 0.378 F(o=-0.27,f=0.38) 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=-0.000998 X(o=-0.001,f=-0.08) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.763! F(o=-1.7,f=-0.76!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.568 10.891 -5.550 1.00 0.00 N ATOM 125 CA PRO A 12 -8.942 10.424 -6.790 1.00 0.00 C ATOM 126 C PRO A 12 -7.901 9.338 -6.541 1.00 0.00 C ATOM 127 O PRO A 12 -7.493 8.633 -7.464 1.00 0.00 O ATOM 128 CB PRO A 12 -8.277 11.685 -7.348 1.00 0.00 C ATOM 129 CG PRO A 12 -8.034 12.544 -6.156 1.00 0.00 C ATOM 130 CD PRO A 12 -9.166 12.265 -5.206 1.00 0.00 C ATOM 0 HA PRO A 12 -9.667 9.972 -7.467 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.345 11.447 -7.861 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.921 12.185 -8.072 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.073 12.311 -5.697 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.008 13.598 -6.433 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.847 12.342 -4.167 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.987 12.970 -5.341 1.00 0.00 H new ATOM 138 N TYR A 13 -7.475 9.210 -5.290 1.00 0.00 N ATOM 139 CA TYR A 13 -6.479 8.211 -4.920 1.00 0.00 C ATOM 140 C TYR A 13 -7.146 6.960 -4.355 1.00 0.00 C ATOM 141 O TYR A 13 -7.594 6.945 -3.208 1.00 0.00 O ATOM 142 CB TYR A 13 -5.502 8.789 -3.895 1.00 0.00 C ATOM 143 CG TYR A 13 -4.704 9.964 -4.414 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.577 9.768 -5.203 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.077 11.268 -4.116 1.00 0.00 C ATOM 146 CE1 TYR A 13 -2.845 10.839 -5.679 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.351 12.344 -4.589 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.236 12.124 -5.370 1.00 0.00 C ATOM 149 OH TYR A 13 -2.510 13.194 -5.842 1.00 0.00 O ATOM 0 H TYR A 13 -7.804 9.785 -4.514 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.929 7.933 -5.819 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.058 9.101 -3.011 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.814 8.005 -3.579 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.268 8.763 -5.448 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.949 11.444 -3.504 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.971 10.670 -6.290 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.655 13.352 -4.348 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.920 14.029 -5.534 1.00 0.00 H new ATOM 159 N LYS A 14 -7.207 5.911 -5.168 1.00 0.00 N ATOM 160 CA LYS A 14 -7.816 4.654 -4.752 1.00 0.00 C ATOM 161 C LYS A 14 -6.922 3.471 -5.111 1.00 0.00 C ATOM 162 O LYS A 14 -6.448 3.359 -6.242 1.00 0.00 O ATOM 163 CB LYS A 14 -9.189 4.487 -5.408 1.00 0.00 C ATOM 164 CG LYS A 14 -9.739 3.074 -5.316 1.00 0.00 C ATOM 165 CD LYS A 14 -11.212 3.024 -5.683 1.00 0.00 C ATOM 166 CE LYS A 14 -11.672 1.600 -5.953 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.927 1.564 -6.753 1.00 0.00 N ATOM 0 H LYS A 14 -6.841 5.907 -6.120 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.938 4.679 -3.669 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.893 5.173 -4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.118 4.773 -6.457 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.175 2.419 -5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.602 2.695 -4.303 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.804 3.451 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.389 3.638 -6.566 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.888 1.060 -6.483 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.830 1.084 -5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.207 0.576 -6.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.683 2.057 -6.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.769 2.034 -7.667 1.00 0.00 H new ATOM 181 N CYS A 15 -6.697 2.590 -4.142 1.00 0.00 N ATOM 182 CA CYS A 15 -5.861 1.415 -4.356 1.00 0.00 C ATOM 183 C CYS A 15 -6.531 0.438 -5.318 1.00 0.00 C ATOM 184 O CYS A 15 -7.659 0.003 -5.091 1.00 0.00 O ATOM 185 CB CYS A 15 -5.574 0.719 -3.024 1.00 0.00 C ATOM 186 SG CYS A 15 -4.435 -0.697 -3.155 1.00 0.00 S ATOM 0 H CYS A 15 -7.082 2.668 -3.201 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.920 1.745 -4.797 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.154 1.446 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.516 0.376 -2.595 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.253 -1.218 -1.978 1.00 0.00 H new ATOM 191 N ASN A 16 -5.828 0.100 -6.394 1.00 0.00 N ATOM 192 CA ASN A 16 -6.354 -0.824 -7.392 1.00 0.00 C ATOM 193 C ASN A 16 -6.018 -2.267 -7.027 1.00 0.00 C ATOM 194 O ASN A 16 -6.109 -3.166 -7.863 1.00 0.00 O ATOM 195 CB ASN A 16 -5.789 -0.491 -8.774 1.00 0.00 C ATOM 196 CG ASN A 16 -6.694 -0.959 -9.897 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.414 -0.024 -10.505 1.00 0.00 O flip ATOM 198 ND2 ASN A 16 -6.746 -2.148 -10.213 1.00 0.00 N flip ATOM 0 H ASN A 16 -4.893 0.452 -6.597 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.438 -0.716 -7.415 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.643 0.586 -8.854 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.809 -0.955 -8.884 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.175 -2.833 -9.718 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.361 -2.448 -10.970 1.00 0.00 H new ATOM 205 N GLU A 17 -5.629 -2.480 -5.774 1.00 0.00 N ATOM 206 CA GLU A 17 -5.279 -3.814 -5.300 1.00 0.00 C ATOM 207 C GLU A 17 -6.416 -4.414 -4.476 1.00 0.00 C ATOM 208 O GLU A 17 -6.956 -5.467 -4.817 1.00 0.00 O ATOM 209 CB GLU A 17 -4.000 -3.762 -4.462 1.00 0.00 C ATOM 210 CG GLU A 17 -2.893 -2.935 -5.092 1.00 0.00 C ATOM 211 CD GLU A 17 -2.542 -3.400 -6.492 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.704 -4.605 -6.775 1.00 0.00 O ATOM 213 OE2 GLU A 17 -2.105 -2.559 -7.306 1.00 0.00 O ATOM 0 H GLU A 17 -5.548 -1.747 -5.069 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.109 -4.448 -6.170 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.235 -3.351 -3.480 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.638 -4.778 -4.304 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.200 -1.890 -5.127 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.004 -2.985 -4.463 1.00 0.00 H new ATOM 220 N CYS A 18 -6.772 -3.737 -3.390 1.00 0.00 N ATOM 221 CA CYS A 18 -7.843 -4.202 -2.516 1.00 0.00 C ATOM 222 C CYS A 18 -9.119 -3.396 -2.744 1.00 0.00 C ATOM 223 O CYS A 18 -10.203 -3.959 -2.891 1.00 0.00 O ATOM 224 CB CYS A 18 -7.415 -4.097 -1.051 1.00 0.00 C ATOM 225 SG CYS A 18 -6.902 -2.425 -0.544 1.00 0.00 S ATOM 0 H CYS A 18 -6.335 -2.864 -3.094 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.046 -5.246 -2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.242 -4.419 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.590 -4.788 -0.874 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.004 -1.977 -1.371 1.00 0.00 H new ATOM 230 N GLY A 19 -8.981 -2.074 -2.771 1.00 0.00 N ATOM 231 CA GLY A 19 -10.130 -1.212 -2.980 1.00 0.00 C ATOM 232 C GLY A 19 -10.222 -0.107 -1.947 1.00 0.00 C ATOM 233 O GLY A 19 -11.315 0.340 -1.600 1.00 0.00 O ATOM 0 H GLY A 19 -8.094 -1.584 -2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.073 -0.771 -3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.040 -1.811 -2.949 1.00 0.00 H new ATOM 237 N LYS A 20 -9.071 0.335 -1.452 1.00 0.00 N ATOM 238 CA LYS A 20 -9.025 1.395 -0.452 1.00 0.00 C ATOM 239 C LYS A 20 -8.880 2.762 -1.113 1.00 0.00 C ATOM 240 O LYS A 20 -8.653 2.858 -2.319 1.00 0.00 O ATOM 241 CB LYS A 20 -7.863 1.160 0.517 1.00 0.00 C ATOM 242 CG LYS A 20 -8.240 0.323 1.727 1.00 0.00 C ATOM 243 CD LYS A 20 -7.106 0.262 2.737 1.00 0.00 C ATOM 244 CE LYS A 20 -7.614 -0.104 4.123 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.712 -1.579 4.307 1.00 0.00 N ATOM 0 H LYS A 20 -8.157 -0.025 -1.727 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.963 1.377 0.103 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.050 0.667 -0.016 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.483 2.124 0.856 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.127 0.744 2.200 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.498 -0.686 1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.368 -0.472 2.413 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.600 1.227 2.777 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.945 0.312 4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.593 0.348 4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.062 -1.787 5.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.370 -1.974 3.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.773 -2.008 4.181 1.00 0.00 H new ATOM 259 N VAL A 21 -9.013 3.817 -0.315 1.00 0.00 N ATOM 260 CA VAL A 21 -8.894 5.179 -0.823 1.00 0.00 C ATOM 261 C VAL A 21 -8.144 6.069 0.161 1.00 0.00 C ATOM 262 O VAL A 21 -8.150 5.823 1.367 1.00 0.00 O ATOM 263 CB VAL A 21 -10.278 5.795 -1.104 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.139 7.063 -1.932 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.178 4.787 -1.803 1.00 0.00 C ATOM 0 H VAL A 21 -9.203 3.755 0.685 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.333 5.122 -1.756 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.739 6.060 -0.152 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.126 7.484 -2.121 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.533 7.788 -1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.658 6.827 -2.881 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.151 5.239 -1.994 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.725 4.489 -2.748 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.304 3.910 -1.168 1.00 0.00 H new ATOM 275 N PHE A 22 -7.497 7.105 -0.362 1.00 0.00 N ATOM 276 CA PHE A 22 -6.740 8.033 0.470 1.00 0.00 C ATOM 277 C PHE A 22 -6.878 9.463 -0.045 1.00 0.00 C ATOM 278 O PHE A 22 -7.269 9.688 -1.191 1.00 0.00 O ATOM 279 CB PHE A 22 -5.264 7.632 0.505 1.00 0.00 C ATOM 280 CG PHE A 22 -5.042 6.196 0.885 1.00 0.00 C ATOM 281 CD1 PHE A 22 -4.896 5.831 2.213 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.978 5.211 -0.088 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.692 4.510 2.566 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.774 3.889 0.259 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.630 3.538 1.587 1.00 0.00 C ATOM 0 H PHE A 22 -7.482 7.323 -1.358 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.146 7.989 1.481 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.823 7.812 -0.476 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.738 8.272 1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.942 6.588 2.982 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.089 5.479 -1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.581 4.239 3.605 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.727 3.130 -0.508 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.469 2.505 1.859 1.00 0.00 H new ATOM 295 N THR A 23 -6.555 10.428 0.810 1.00 0.00 N ATOM 296 CA THR A 23 -6.645 11.836 0.444 1.00 0.00 C ATOM 297 C THR A 23 -5.448 12.261 -0.398 1.00 0.00 C ATOM 298 O THR A 23 -5.592 13.016 -1.360 1.00 0.00 O ATOM 299 CB THR A 23 -6.727 12.737 1.691 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.848 14.108 1.297 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.496 12.561 2.567 1.00 0.00 C ATOM 0 H THR A 23 -6.228 10.260 1.762 1.00 0.00 H new ATOM 0 HA THR A 23 -7.558 11.954 -0.140 1.00 0.00 H new ATOM 0 HB THR A 23 -7.606 12.446 2.266 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.901 14.674 2.095 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.576 13.207 3.441 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.424 11.522 2.889 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.604 12.828 1.999 1.00 0.00 H new ATOM 309 N GLN A 24 -4.268 11.772 -0.032 1.00 0.00 N ATOM 310 CA GLN A 24 -3.046 12.103 -0.755 1.00 0.00 C ATOM 311 C GLN A 24 -2.450 10.863 -1.414 1.00 0.00 C ATOM 312 O GLN A 24 -2.878 9.741 -1.147 1.00 0.00 O ATOM 313 CB GLN A 24 -2.023 12.733 0.192 1.00 0.00 C ATOM 314 CG GLN A 24 -2.375 14.151 0.612 1.00 0.00 C ATOM 315 CD GLN A 24 -2.070 15.172 -0.466 1.00 0.00 C ATOM 316 OE1 GLN A 24 -2.883 15.410 -1.360 1.00 0.00 O ATOM 317 NE2 GLN A 24 -0.894 15.783 -0.388 1.00 0.00 N ATOM 0 H GLN A 24 -4.132 11.145 0.761 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.299 12.821 -1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.933 12.111 1.083 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.047 12.738 -0.293 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.435 14.199 0.863 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.821 14.406 1.516 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.250 15.555 0.370 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.634 16.480 -1.086 1.00 0.00 H new ATOM 326 N ASN A 25 -1.461 11.075 -2.276 1.00 0.00 N ATOM 327 CA ASN A 25 -0.807 9.973 -2.974 1.00 0.00 C ATOM 328 C ASN A 25 0.210 9.284 -2.070 1.00 0.00 C ATOM 329 O ASN A 25 0.243 8.057 -1.978 1.00 0.00 O ATOM 330 CB ASN A 25 -0.118 10.483 -4.241 1.00 0.00 C ATOM 331 CG ASN A 25 0.089 9.387 -5.268 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.346 9.105 -5.588 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -0.871 8.799 -5.767 1.00 0.00 N flip ATOM 0 H ASN A 25 -1.095 11.998 -2.508 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.571 9.246 -3.251 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.717 11.281 -4.681 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.847 10.917 -3.977 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.821 9.048 -5.492 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.716 8.063 -6.456 1.00 0.00 H new ATOM 340 N SER A 26 1.039 10.082 -1.404 1.00 0.00 N ATOM 341 CA SER A 26 2.060 9.549 -0.510 1.00 0.00 C ATOM 342 C SER A 26 1.493 8.425 0.352 1.00 0.00 C ATOM 343 O SER A 26 1.971 7.291 0.306 1.00 0.00 O ATOM 344 CB SER A 26 2.617 10.660 0.382 1.00 0.00 C ATOM 345 OG SER A 26 3.810 10.248 1.025 1.00 0.00 O ATOM 0 H SER A 26 1.023 11.100 -1.467 1.00 0.00 H new ATOM 0 HA SER A 26 2.867 9.144 -1.120 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.812 11.549 -0.218 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.874 10.937 1.130 1.00 0.00 H new ATOM 0 HG SER A 26 4.147 10.976 1.588 1.00 0.00 H new ATOM 351 N HIS A 27 0.472 8.749 1.139 1.00 0.00 N ATOM 352 CA HIS A 27 -0.162 7.767 2.012 1.00 0.00 C ATOM 353 C HIS A 27 -0.490 6.489 1.245 1.00 0.00 C ATOM 354 O HIS A 27 -0.232 5.383 1.721 1.00 0.00 O ATOM 355 CB HIS A 27 -1.434 8.347 2.629 1.00 0.00 C ATOM 356 CG HIS A 27 -1.229 9.678 3.285 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.215 10.639 3.363 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.143 10.206 3.896 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.744 11.700 3.993 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.489 11.463 4.328 1.00 0.00 N ATOM 0 H HIS A 27 0.066 9.683 1.190 1.00 0.00 H new ATOM 0 HA HIS A 27 0.539 7.521 2.810 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.192 8.447 1.852 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.824 7.644 3.366 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.817 9.728 4.021 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.292 12.607 4.199 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.124 12.108 4.826 1.00 0.00 H new ATOM 368 N LEU A 28 -1.063 6.650 0.057 1.00 0.00 N ATOM 369 CA LEU A 28 -1.428 5.509 -0.776 1.00 0.00 C ATOM 370 C LEU A 28 -0.197 4.688 -1.146 1.00 0.00 C ATOM 371 O LEU A 28 -0.169 3.473 -0.957 1.00 0.00 O ATOM 372 CB LEU A 28 -2.137 5.986 -2.045 1.00 0.00 C ATOM 373 CG LEU A 28 -2.320 4.940 -3.145 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.202 3.801 -2.658 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.909 5.577 -4.395 1.00 0.00 C ATOM 0 H LEU A 28 -1.285 7.558 -0.351 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.106 4.875 -0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.120 6.367 -1.767 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.575 6.824 -2.458 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.341 4.531 -3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.321 3.067 -3.455 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.739 3.326 -1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.180 4.192 -2.377 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.032 4.817 -5.167 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.879 6.014 -4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.238 6.356 -4.757 1.00 0.00 H new ATOM 387 N ALA A 29 0.821 5.362 -1.672 1.00 0.00 N ATOM 388 CA ALA A 29 2.057 4.696 -2.064 1.00 0.00 C ATOM 389 C ALA A 29 2.560 3.776 -0.956 1.00 0.00 C ATOM 390 O ALA A 29 2.976 2.647 -1.215 1.00 0.00 O ATOM 391 CB ALA A 29 3.119 5.724 -2.423 1.00 0.00 C ATOM 0 H ALA A 29 0.814 6.369 -1.836 1.00 0.00 H new ATOM 0 HA ALA A 29 1.849 4.084 -2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.037 5.213 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.766 6.337 -3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.316 6.360 -1.560 1.00 0.00 H new ATOM 397 N ARG A 30 2.520 4.268 0.278 1.00 0.00 N ATOM 398 CA ARG A 30 2.974 3.490 1.425 1.00 0.00 C ATOM 399 C ARG A 30 2.074 2.279 1.651 1.00 0.00 C ATOM 400 O ARG A 30 2.553 1.150 1.768 1.00 0.00 O ATOM 401 CB ARG A 30 2.999 4.363 2.681 1.00 0.00 C ATOM 402 CG ARG A 30 4.066 5.445 2.650 1.00 0.00 C ATOM 403 CD ARG A 30 3.984 6.343 3.875 1.00 0.00 C ATOM 404 NE ARG A 30 4.765 5.818 4.992 1.00 0.00 N ATOM 405 CZ ARG A 30 4.303 4.917 5.852 1.00 0.00 C ATOM 406 NH1 ARG A 30 3.071 4.443 5.723 1.00 0.00 N ATOM 407 NH2 ARG A 30 5.074 4.488 6.843 1.00 0.00 N ATOM 0 H ARG A 30 2.178 5.201 0.509 1.00 0.00 H new ATOM 0 HA ARG A 30 3.984 3.136 1.217 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.023 4.831 2.807 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.163 3.728 3.551 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.052 4.984 2.601 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.950 6.046 1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.343 7.340 3.618 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.942 6.448 4.179 1.00 0.00 H new ATOM 0 HE ARG A 30 5.717 6.162 5.119 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.476 4.770 4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.719 3.751 6.385 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.022 4.850 6.945 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.719 3.796 7.503 1.00 0.00 H new ATOM 421 N HIS A 31 0.769 2.521 1.713 1.00 0.00 N ATOM 422 CA HIS A 31 -0.199 1.450 1.925 1.00 0.00 C ATOM 423 C HIS A 31 0.063 0.286 0.975 1.00 0.00 C ATOM 424 O HIS A 31 0.139 -0.868 1.398 1.00 0.00 O ATOM 425 CB HIS A 31 -1.622 1.973 1.730 1.00 0.00 C ATOM 426 CG HIS A 31 -2.632 0.891 1.502 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.135 0.106 2.518 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.234 0.467 0.367 1.00 0.00 C ATOM 429 CE1 HIS A 31 -4.001 -0.756 2.017 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.080 -0.558 0.713 1.00 0.00 N ATOM 0 H HIS A 31 0.357 3.449 1.619 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.090 1.092 2.949 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.912 2.550 2.608 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.636 2.656 0.881 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.078 0.861 -0.626 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.551 -1.497 2.578 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.673 -1.081 0.068 1.00 0.00 H new ATOM 438 N ARG A 32 0.199 0.596 -0.310 1.00 0.00 N ATOM 439 CA ARG A 32 0.450 -0.425 -1.320 1.00 0.00 C ATOM 440 C ARG A 32 1.455 -1.456 -0.814 1.00 0.00 C ATOM 441 O ARG A 32 1.311 -2.652 -1.063 1.00 0.00 O ATOM 442 CB ARG A 32 0.967 0.218 -2.608 1.00 0.00 C ATOM 443 CG ARG A 32 -0.046 1.127 -3.285 1.00 0.00 C ATOM 444 CD ARG A 32 0.450 1.599 -4.643 1.00 0.00 C ATOM 445 NE ARG A 32 0.365 0.548 -5.653 1.00 0.00 N ATOM 446 CZ ARG A 32 0.287 0.786 -6.957 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.283 2.034 -7.407 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.213 -0.224 -7.814 1.00 0.00 N ATOM 0 H ARG A 32 0.140 1.546 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.491 -0.933 -1.528 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.865 0.794 -2.382 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.259 -0.568 -3.304 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.990 0.596 -3.406 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.245 1.990 -2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.138 2.459 -4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.483 1.934 -4.555 1.00 0.00 H new ATOM 0 HE ARG A 32 0.366 -0.423 -5.340 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.340 2.813 -6.751 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.223 2.215 -8.409 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.216 -1.185 -7.471 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.153 -0.040 -8.815 1.00 0.00 H new ATOM 462 N ARG A 33 2.473 -0.982 -0.103 1.00 0.00 N ATOM 463 CA ARG A 33 3.503 -1.861 0.437 1.00 0.00 C ATOM 464 C ARG A 33 2.882 -3.111 1.055 1.00 0.00 C ATOM 465 O ARG A 33 3.376 -4.222 0.863 1.00 0.00 O ATOM 466 CB ARG A 33 4.337 -1.122 1.485 1.00 0.00 C ATOM 467 CG ARG A 33 5.194 -0.008 0.907 1.00 0.00 C ATOM 468 CD ARG A 33 6.367 0.323 1.816 1.00 0.00 C ATOM 469 NE ARG A 33 7.199 1.391 1.270 1.00 0.00 N ATOM 470 CZ ARG A 33 8.165 1.993 1.955 1.00 0.00 C ATOM 471 NH1 ARG A 33 8.420 1.633 3.205 1.00 0.00 N ATOM 472 NH2 ARG A 33 8.880 2.957 1.388 1.00 0.00 N ATOM 0 H ARG A 33 2.606 0.006 0.112 1.00 0.00 H new ATOM 0 HA ARG A 33 4.152 -2.166 -0.384 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.670 -0.702 2.238 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.982 -1.838 1.994 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.565 -0.305 -0.074 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.584 0.883 0.760 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.993 0.620 2.796 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.974 -0.570 1.963 1.00 0.00 H new ATOM 0 HE ARG A 33 7.029 1.691 0.310 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.874 0.892 3.644 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.162 2.097 3.728 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.688 3.236 0.426 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.622 3.419 1.914 1.00 0.00 H new ATOM 486 N VAL A 34 1.796 -2.921 1.797 1.00 0.00 N ATOM 487 CA VAL A 34 1.107 -4.032 2.442 1.00 0.00 C ATOM 488 C VAL A 34 0.966 -5.217 1.493 1.00 0.00 C ATOM 489 O VAL A 34 1.080 -6.372 1.904 1.00 0.00 O ATOM 490 CB VAL A 34 -0.292 -3.614 2.936 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.189 -2.450 3.909 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.187 -3.259 1.759 1.00 0.00 C ATOM 0 H VAL A 34 1.374 -2.008 1.966 1.00 0.00 H new ATOM 0 HA VAL A 34 1.714 -4.327 3.298 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.740 -4.457 3.462 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.186 -2.169 4.247 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.415 -2.745 4.767 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.278 -1.600 3.412 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.171 -2.966 2.125 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.746 -2.432 1.203 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.287 -4.124 1.104 1.00 0.00 H new ATOM 502 N HIS A 35 0.718 -4.923 0.221 1.00 0.00 N ATOM 503 CA HIS A 35 0.562 -5.964 -0.788 1.00 0.00 C ATOM 504 C HIS A 35 1.919 -6.532 -1.196 1.00 0.00 C ATOM 505 O HIS A 35 2.197 -7.714 -0.991 1.00 0.00 O ATOM 506 CB HIS A 35 -0.162 -5.411 -2.016 1.00 0.00 C ATOM 507 CG HIS A 35 -1.558 -4.948 -1.729 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.624 -5.811 -1.591 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.058 -3.703 -1.553 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.720 -5.117 -1.344 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.404 -3.835 -1.315 1.00 0.00 N ATOM 0 H HIS A 35 0.621 -3.972 -0.136 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.035 -6.767 -0.356 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.412 -4.578 -2.422 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.194 -6.181 -2.786 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.502 -2.778 -1.592 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.707 -5.528 -1.192 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.054 -3.068 -1.144 1.00 0.00 H new