USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 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 149:sc= -1.46 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.0639 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.71! C(o=-5.7!,f=-8.3!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.5 X(o=-5.7,f=-6) 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= 0.986 F(o=-0.51,f=0.99) 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= -0.0475 X(o=-0.047,f=-0.064) USER MOD Single : A 25 ASN : amide:sc= 0.402 K(o=0.4,f=-3.9!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.49! C(o=-1.5!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.582 11.101 -5.320 1.00 0.00 N ATOM 125 CA PRO A 12 -9.107 10.568 -6.600 1.00 0.00 C ATOM 126 C PRO A 12 -8.087 9.449 -6.419 1.00 0.00 C ATOM 127 O PRO A 12 -7.802 8.698 -7.352 1.00 0.00 O ATOM 128 CB PRO A 12 -8.457 11.781 -7.271 1.00 0.00 C ATOM 129 CG PRO A 12 -8.058 12.669 -6.143 1.00 0.00 C ATOM 130 CD PRO A 12 -9.094 12.469 -5.072 1.00 0.00 C ATOM 0 HA PRO A 12 -9.915 10.125 -7.182 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.594 11.488 -7.868 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.154 12.283 -7.943 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.064 12.412 -5.777 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.021 13.711 -6.461 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.665 12.568 -4.075 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.897 13.202 -5.148 1.00 0.00 H new ATOM 138 N TYR A 13 -7.540 9.343 -5.213 1.00 0.00 N ATOM 139 CA TYR A 13 -6.549 8.317 -4.910 1.00 0.00 C ATOM 140 C TYR A 13 -7.218 7.058 -4.366 1.00 0.00 C ATOM 141 O TYR A 13 -7.821 7.075 -3.292 1.00 0.00 O ATOM 142 CB TYR A 13 -5.530 8.844 -3.898 1.00 0.00 C ATOM 143 CG TYR A 13 -4.839 10.114 -4.341 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.780 10.074 -5.241 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.243 11.353 -3.860 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.145 11.231 -5.648 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.614 12.515 -4.263 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.566 12.449 -5.157 1.00 0.00 C ATOM 149 OH TYR A 13 -2.936 13.605 -5.559 1.00 0.00 O ATOM 0 H TYR A 13 -7.766 9.955 -4.429 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.033 8.062 -5.836 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.034 9.026 -2.949 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.779 8.075 -3.717 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.448 9.122 -5.628 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.063 11.409 -3.159 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.323 11.182 -6.347 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.941 13.470 -3.880 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.355 14.375 -5.121 1.00 0.00 H new ATOM 159 N LYS A 14 -7.106 5.966 -5.115 1.00 0.00 N ATOM 160 CA LYS A 14 -7.697 4.696 -4.709 1.00 0.00 C ATOM 161 C LYS A 14 -6.777 3.531 -5.060 1.00 0.00 C ATOM 162 O LYS A 14 -6.148 3.521 -6.119 1.00 0.00 O ATOM 163 CB LYS A 14 -9.058 4.506 -5.382 1.00 0.00 C ATOM 164 CG LYS A 14 -9.554 3.070 -5.356 1.00 0.00 C ATOM 165 CD LYS A 14 -11.070 3.002 -5.431 1.00 0.00 C ATOM 166 CE LYS A 14 -11.545 1.628 -5.877 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.947 1.360 -5.451 1.00 0.00 N ATOM 0 H LYS A 14 -6.611 5.935 -6.006 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.833 4.716 -3.628 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.791 5.144 -4.887 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.992 4.840 -6.417 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.122 2.520 -6.192 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.212 2.582 -4.443 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.494 3.236 -4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.435 3.758 -6.126 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.475 1.554 -6.962 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.887 0.864 -5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.233 0.414 -5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.009 1.405 -4.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.579 2.074 -5.867 1.00 0.00 H new ATOM 181 N CYS A 15 -6.704 2.551 -4.167 1.00 0.00 N ATOM 182 CA CYS A 15 -5.862 1.380 -4.382 1.00 0.00 C ATOM 183 C CYS A 15 -6.533 0.395 -5.334 1.00 0.00 C ATOM 184 O CYS A 15 -7.656 -0.047 -5.095 1.00 0.00 O ATOM 185 CB CYS A 15 -5.558 0.693 -3.049 1.00 0.00 C ATOM 186 SG CYS A 15 -4.433 -0.733 -3.188 1.00 0.00 S ATOM 0 H CYS A 15 -7.218 2.544 -3.286 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.927 1.713 -4.833 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.120 1.423 -2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.495 0.361 -2.601 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.723 -0.833 -2.104 1.00 0.00 H new ATOM 191 N ASN A 16 -5.837 0.056 -6.414 1.00 0.00 N ATOM 192 CA ASN A 16 -6.365 -0.877 -7.402 1.00 0.00 C ATOM 193 C ASN A 16 -5.999 -2.314 -7.045 1.00 0.00 C ATOM 194 O ASN A 16 -6.085 -3.213 -7.881 1.00 0.00 O ATOM 195 CB ASN A 16 -5.832 -0.534 -8.795 1.00 0.00 C ATOM 196 CG ASN A 16 -6.765 -0.988 -9.900 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.183 -0.050 -10.743 1.00 0.00 O flip ATOM 198 ND2 ASN A 16 -7.107 -2.167 -9.995 1.00 0.00 N flip ATOM 0 H ASN A 16 -4.906 0.414 -6.627 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.451 -0.788 -7.404 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.683 0.543 -8.869 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.857 -1.001 -8.933 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.761 -2.854 -9.325 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.736 -2.457 -10.744 1.00 0.00 H new ATOM 205 N GLU A 17 -5.590 -2.522 -5.797 1.00 0.00 N ATOM 206 CA GLU A 17 -5.210 -3.850 -5.330 1.00 0.00 C ATOM 207 C GLU A 17 -6.317 -4.464 -4.477 1.00 0.00 C ATOM 208 O GLU A 17 -6.840 -5.533 -4.793 1.00 0.00 O ATOM 209 CB GLU A 17 -3.911 -3.779 -4.525 1.00 0.00 C ATOM 210 CG GLU A 17 -2.828 -2.947 -5.189 1.00 0.00 C ATOM 211 CD GLU A 17 -2.554 -3.378 -6.617 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.744 -4.574 -6.922 1.00 0.00 O ATOM 213 OE2 GLU A 17 -2.150 -2.520 -7.429 1.00 0.00 O ATOM 0 H GLU A 17 -5.513 -1.789 -5.092 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.054 -4.484 -6.203 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.126 -3.362 -3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.535 -4.790 -4.368 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.124 -1.898 -5.181 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.909 -3.023 -4.608 1.00 0.00 H new ATOM 220 N CYS A 18 -6.668 -3.780 -3.393 1.00 0.00 N ATOM 221 CA CYS A 18 -7.711 -4.257 -2.492 1.00 0.00 C ATOM 222 C CYS A 18 -9.003 -3.470 -2.692 1.00 0.00 C ATOM 223 O CYS A 18 -10.080 -4.049 -2.828 1.00 0.00 O ATOM 224 CB CYS A 18 -7.251 -4.142 -1.038 1.00 0.00 C ATOM 225 SG CYS A 18 -6.774 -2.455 -0.541 1.00 0.00 S ATOM 0 H CYS A 18 -6.245 -2.894 -3.117 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.904 -5.305 -2.722 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.053 -4.489 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.403 -4.809 -0.882 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.935 -1.969 -1.407 1.00 0.00 H new ATOM 230 N GLY A 19 -8.887 -2.146 -2.710 1.00 0.00 N ATOM 231 CA GLY A 19 -10.052 -1.301 -2.893 1.00 0.00 C ATOM 232 C GLY A 19 -10.134 -0.194 -1.861 1.00 0.00 C ATOM 233 O GLY A 19 -11.225 0.243 -1.494 1.00 0.00 O ATOM 0 H GLY A 19 -8.006 -1.643 -2.601 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.025 -0.862 -3.890 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.953 -1.912 -2.838 1.00 0.00 H new ATOM 237 N LYS A 20 -8.978 0.261 -1.390 1.00 0.00 N ATOM 238 CA LYS A 20 -8.922 1.323 -0.393 1.00 0.00 C ATOM 239 C LYS A 20 -8.859 2.693 -1.061 1.00 0.00 C ATOM 240 O LYS A 20 -8.671 2.796 -2.273 1.00 0.00 O ATOM 241 CB LYS A 20 -7.708 1.132 0.518 1.00 0.00 C ATOM 242 CG LYS A 20 -7.955 0.171 1.668 1.00 0.00 C ATOM 243 CD LYS A 20 -6.690 -0.075 2.472 1.00 0.00 C ATOM 244 CE LYS A 20 -7.008 -0.540 3.885 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.396 -1.977 3.922 1.00 0.00 N ATOM 0 H LYS A 20 -8.066 -0.090 -1.683 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.830 1.272 0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.872 0.765 -0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.412 2.100 0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.729 0.575 2.321 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.329 -0.776 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.079 -0.825 1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.100 0.841 2.513 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.139 -0.382 4.524 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.817 0.065 4.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.605 -2.255 4.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.241 -2.124 3.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.614 -2.557 3.557 1.00 0.00 H new ATOM 259 N VAL A 21 -9.016 3.744 -0.262 1.00 0.00 N ATOM 260 CA VAL A 21 -8.974 5.108 -0.775 1.00 0.00 C ATOM 261 C VAL A 21 -8.217 6.030 0.174 1.00 0.00 C ATOM 262 O VAL A 21 -8.176 5.796 1.382 1.00 0.00 O ATOM 263 CB VAL A 21 -10.391 5.668 -0.996 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.336 6.967 -1.786 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.266 4.642 -1.701 1.00 0.00 C ATOM 0 H VAL A 21 -9.173 3.677 0.744 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.453 5.070 -1.732 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.833 5.882 -0.023 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.347 7.347 -1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.748 7.702 -1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.874 6.784 -2.756 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.264 5.055 -1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.829 4.394 -2.668 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.333 3.741 -1.092 1.00 0.00 H new ATOM 275 N PHE A 22 -7.618 7.078 -0.381 1.00 0.00 N ATOM 276 CA PHE A 22 -6.861 8.036 0.416 1.00 0.00 C ATOM 277 C PHE A 22 -6.994 9.445 -0.155 1.00 0.00 C ATOM 278 O PHE A 22 -7.467 9.631 -1.277 1.00 0.00 O ATOM 279 CB PHE A 22 -5.386 7.633 0.471 1.00 0.00 C ATOM 280 CG PHE A 22 -5.172 6.188 0.818 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.274 5.206 -0.154 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.868 5.810 2.116 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.078 3.875 0.162 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.670 4.481 2.439 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.775 3.512 1.460 1.00 0.00 C ATOM 0 H PHE A 22 -7.642 7.286 -1.379 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.270 8.033 1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.925 7.838 -0.495 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.875 8.254 1.206 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.509 5.484 -1.171 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.785 6.564 2.885 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.162 3.119 -0.605 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.434 4.200 3.455 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.620 2.473 1.709 1.00 0.00 H new ATOM 295 N THR A 23 -6.573 10.436 0.625 1.00 0.00 N ATOM 296 CA THR A 23 -6.646 11.828 0.200 1.00 0.00 C ATOM 297 C THR A 23 -5.310 12.303 -0.358 1.00 0.00 C ATOM 298 O THR A 23 -5.250 13.285 -1.097 1.00 0.00 O ATOM 299 CB THR A 23 -7.062 12.750 1.361 1.00 0.00 C ATOM 300 OG1 THR A 23 -7.024 14.117 0.939 1.00 0.00 O ATOM 301 CG2 THR A 23 -6.145 12.557 2.559 1.00 0.00 C ATOM 0 H THR A 23 -6.178 10.300 1.555 1.00 0.00 H new ATOM 0 HA THR A 23 -7.403 11.880 -0.583 1.00 0.00 H new ATOM 0 HB THR A 23 -8.079 12.491 1.656 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.291 14.696 1.683 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.458 13.218 3.367 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.199 11.522 2.896 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.120 12.792 2.274 1.00 0.00 H new ATOM 309 N GLN A 24 -4.240 11.600 0.001 1.00 0.00 N ATOM 310 CA GLN A 24 -2.904 11.952 -0.464 1.00 0.00 C ATOM 311 C GLN A 24 -2.242 10.769 -1.162 1.00 0.00 C ATOM 312 O GLN A 24 -2.436 9.618 -0.773 1.00 0.00 O ATOM 313 CB GLN A 24 -2.039 12.417 0.708 1.00 0.00 C ATOM 314 CG GLN A 24 -2.300 13.855 1.124 1.00 0.00 C ATOM 315 CD GLN A 24 -1.543 14.247 2.378 1.00 0.00 C ATOM 316 OE1 GLN A 24 -2.141 14.633 3.383 1.00 0.00 O ATOM 317 NE2 GLN A 24 -0.220 14.149 2.327 1.00 0.00 N ATOM 0 H GLN A 24 -4.273 10.784 0.612 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.999 12.767 -1.181 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.216 11.763 1.562 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.988 12.311 0.438 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.016 14.522 0.310 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.368 13.993 1.291 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.235 13.824 1.474 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.342 14.398 3.141 1.00 0.00 H new ATOM 326 N ASN A 25 -1.459 11.060 -2.197 1.00 0.00 N ATOM 327 CA ASN A 25 -0.769 10.020 -2.950 1.00 0.00 C ATOM 328 C ASN A 25 0.287 9.334 -2.088 1.00 0.00 C ATOM 329 O ASN A 25 0.375 8.107 -2.057 1.00 0.00 O ATOM 330 CB ASN A 25 -0.116 10.614 -4.200 1.00 0.00 C ATOM 331 CG ASN A 25 0.648 11.889 -3.902 1.00 0.00 C ATOM 332 OD1 ASN A 25 0.063 12.903 -3.519 1.00 0.00 O ATOM 333 ND2 ASN A 25 1.964 11.845 -4.076 1.00 0.00 N ATOM 0 H ASN A 25 -1.287 12.008 -2.533 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.506 9.276 -3.252 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.562 9.880 -4.636 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.884 10.820 -4.945 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.531 12.672 -3.891 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.408 10.984 -4.395 1.00 0.00 H new ATOM 340 N SER A 26 1.085 10.135 -1.390 1.00 0.00 N ATOM 341 CA SER A 26 2.137 9.606 -0.530 1.00 0.00 C ATOM 342 C SER A 26 1.600 8.491 0.362 1.00 0.00 C ATOM 343 O SER A 26 2.172 7.403 0.429 1.00 0.00 O ATOM 344 CB SER A 26 2.731 10.723 0.331 1.00 0.00 C ATOM 345 OG SER A 26 3.147 11.816 -0.468 1.00 0.00 O ATOM 0 H SER A 26 1.023 11.153 -1.403 1.00 0.00 H new ATOM 0 HA SER A 26 2.919 9.193 -1.167 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.991 11.060 1.057 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.580 10.338 0.897 1.00 0.00 H new ATOM 0 HG SER A 26 3.521 12.517 0.106 1.00 0.00 H new ATOM 351 N HIS A 27 0.495 8.770 1.047 1.00 0.00 N ATOM 352 CA HIS A 27 -0.121 7.792 1.936 1.00 0.00 C ATOM 353 C HIS A 27 -0.472 6.515 1.178 1.00 0.00 C ATOM 354 O HIS A 27 -0.172 5.409 1.631 1.00 0.00 O ATOM 355 CB HIS A 27 -1.377 8.377 2.581 1.00 0.00 C ATOM 356 CG HIS A 27 -1.112 9.597 3.410 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.029 10.615 3.564 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.026 9.956 4.133 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.517 11.550 4.345 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.303 11.174 4.704 1.00 0.00 N ATOM 0 H HIS A 27 0.008 9.665 1.003 1.00 0.00 H new ATOM 0 HA HIS A 27 0.598 7.545 2.717 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.094 8.628 1.799 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.842 7.616 3.208 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.888 9.390 4.241 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.008 12.466 4.640 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.327 11.703 5.308 1.00 0.00 H new ATOM 368 N LEU A 28 -1.109 6.675 0.023 1.00 0.00 N ATOM 369 CA LEU A 28 -1.502 5.534 -0.798 1.00 0.00 C ATOM 370 C LEU A 28 -0.286 4.702 -1.192 1.00 0.00 C ATOM 371 O LEU A 28 -0.283 3.481 -1.043 1.00 0.00 O ATOM 372 CB LEU A 28 -2.235 6.013 -2.052 1.00 0.00 C ATOM 373 CG LEU A 28 -2.395 4.982 -3.171 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.268 3.826 -2.710 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.980 5.632 -4.416 1.00 0.00 C ATOM 0 H LEU A 28 -1.364 7.583 -0.366 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.172 4.907 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.226 6.359 -1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.702 6.875 -2.453 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.409 4.589 -3.421 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.371 3.103 -3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.807 3.344 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.253 4.202 -2.432 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.087 4.884 -5.201 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.957 6.053 -4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.316 6.425 -4.759 1.00 0.00 H new ATOM 387 N ALA A 29 0.746 5.373 -1.693 1.00 0.00 N ATOM 388 CA ALA A 29 1.970 4.696 -2.104 1.00 0.00 C ATOM 389 C ALA A 29 2.498 3.794 -0.993 1.00 0.00 C ATOM 390 O ALA A 29 2.898 2.657 -1.241 1.00 0.00 O ATOM 391 CB ALA A 29 3.026 5.714 -2.508 1.00 0.00 C ATOM 0 H ALA A 29 0.759 6.384 -1.824 1.00 0.00 H new ATOM 0 HA ALA A 29 1.738 4.069 -2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.935 5.194 -2.813 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.655 6.313 -3.339 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.247 6.365 -1.662 1.00 0.00 H new ATOM 397 N ARG A 30 2.498 4.310 0.232 1.00 0.00 N ATOM 398 CA ARG A 30 2.979 3.552 1.380 1.00 0.00 C ATOM 399 C ARG A 30 2.112 2.320 1.620 1.00 0.00 C ATOM 400 O ARG A 30 2.623 1.214 1.801 1.00 0.00 O ATOM 401 CB ARG A 30 2.990 4.433 2.631 1.00 0.00 C ATOM 402 CG ARG A 30 3.943 5.613 2.536 1.00 0.00 C ATOM 403 CD ARG A 30 4.218 6.219 3.904 1.00 0.00 C ATOM 404 NE ARG A 30 5.065 5.357 4.724 1.00 0.00 N ATOM 405 CZ ARG A 30 5.754 5.789 5.774 1.00 0.00 C ATOM 406 NH1 ARG A 30 5.696 7.064 6.131 1.00 0.00 N ATOM 407 NH2 ARG A 30 6.503 4.943 6.471 1.00 0.00 N ATOM 0 H ARG A 30 2.170 5.250 0.454 1.00 0.00 H new ATOM 0 HA ARG A 30 3.996 3.223 1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.982 4.805 2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.264 3.824 3.492 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.881 5.289 2.085 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.519 6.372 1.879 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.700 7.189 3.781 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.274 6.395 4.419 1.00 0.00 H new ATOM 0 HE ARG A 30 5.131 4.370 4.477 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.121 7.717 5.599 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.226 7.392 6.938 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.550 3.961 6.200 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.032 5.275 7.277 1.00 0.00 H new ATOM 421 N HIS A 31 0.798 2.518 1.621 1.00 0.00 N ATOM 422 CA HIS A 31 -0.141 1.423 1.839 1.00 0.00 C ATOM 423 C HIS A 31 0.179 0.244 0.925 1.00 0.00 C ATOM 424 O HIS A 31 0.367 -0.880 1.390 1.00 0.00 O ATOM 425 CB HIS A 31 -1.574 1.897 1.598 1.00 0.00 C ATOM 426 CG HIS A 31 -2.557 0.777 1.444 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.804 -0.150 2.435 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.357 0.438 0.406 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.713 -1.010 2.013 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.065 -0.676 0.785 1.00 0.00 N ATOM 0 H HIS A 31 0.359 3.427 1.473 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.045 1.094 2.874 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.884 2.529 2.430 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.597 2.516 0.701 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.426 0.948 -0.543 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.102 -1.845 2.577 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.751 -1.166 0.211 1.00 0.00 H new ATOM 438 N ARG A 32 0.238 0.509 -0.376 1.00 0.00 N ATOM 439 CA ARG A 32 0.532 -0.530 -1.355 1.00 0.00 C ATOM 440 C ARG A 32 1.570 -1.510 -0.812 1.00 0.00 C ATOM 441 O ARG A 32 1.590 -2.681 -1.191 1.00 0.00 O ATOM 442 CB ARG A 32 1.037 0.094 -2.657 1.00 0.00 C ATOM 443 CG ARG A 32 -0.033 0.860 -3.419 1.00 0.00 C ATOM 444 CD ARG A 32 0.536 1.519 -4.666 1.00 0.00 C ATOM 445 NE ARG A 32 0.593 0.596 -5.796 1.00 0.00 N ATOM 446 CZ ARG A 32 -0.433 0.365 -6.608 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.588 0.986 -6.416 1.00 0.00 N ATOM 448 NH2 ARG A 32 -0.303 -0.489 -7.615 1.00 0.00 N ATOM 0 H ARG A 32 0.086 1.435 -0.776 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.390 -1.076 -1.556 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.863 0.768 -2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.434 -0.693 -3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.838 0.181 -3.700 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.469 1.620 -2.771 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.077 2.380 -4.932 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.537 1.894 -4.453 1.00 0.00 H new ATOM 0 HE ARG A 32 1.468 0.102 -5.972 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.691 1.644 -5.643 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.374 0.806 -7.041 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.585 -0.968 -7.766 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.091 -0.666 -8.238 1.00 0.00 H new ATOM 462 N ARG A 33 2.430 -1.021 0.075 1.00 0.00 N ATOM 463 CA ARG A 33 3.471 -1.852 0.668 1.00 0.00 C ATOM 464 C ARG A 33 2.889 -3.162 1.191 1.00 0.00 C ATOM 465 O ARG A 33 3.428 -4.239 0.935 1.00 0.00 O ATOM 466 CB ARG A 33 4.167 -1.101 1.804 1.00 0.00 C ATOM 467 CG ARG A 33 5.017 0.067 1.332 1.00 0.00 C ATOM 468 CD ARG A 33 6.295 -0.409 0.661 1.00 0.00 C ATOM 469 NE ARG A 33 7.239 -0.975 1.620 1.00 0.00 N ATOM 470 CZ ARG A 33 7.269 -2.261 1.951 1.00 0.00 C ATOM 471 NH1 ARG A 33 6.411 -3.111 1.401 1.00 0.00 N ATOM 472 NH2 ARG A 33 8.158 -2.701 2.832 1.00 0.00 N ATOM 0 H ARG A 33 2.427 -0.054 0.399 1.00 0.00 H new ATOM 0 HA ARG A 33 4.202 -2.083 -0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.413 -0.733 2.500 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.797 -1.798 2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.444 0.677 0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.266 0.704 2.181 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.051 -1.158 -0.093 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.764 0.426 0.141 1.00 0.00 H new ATOM 0 HE ARG A 33 7.913 -0.348 2.060 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.727 -2.777 0.722 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.436 -4.098 1.657 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.820 -2.051 3.256 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.179 -3.689 3.085 1.00 0.00 H new ATOM 486 N VAL A 34 1.785 -3.062 1.924 1.00 0.00 N ATOM 487 CA VAL A 34 1.129 -4.238 2.483 1.00 0.00 C ATOM 488 C VAL A 34 0.920 -5.309 1.418 1.00 0.00 C ATOM 489 O VAL A 34 0.820 -6.497 1.727 1.00 0.00 O ATOM 490 CB VAL A 34 -0.232 -3.879 3.108 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.065 -2.799 4.167 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.211 -3.434 2.031 1.00 0.00 C ATOM 0 H VAL A 34 1.326 -2.178 2.145 1.00 0.00 H new ATOM 0 HA VAL A 34 1.786 -4.626 3.261 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.637 -4.768 3.591 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.037 -2.558 4.598 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.600 -3.159 4.952 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.361 -1.905 3.711 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.168 -3.184 2.490 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.814 -2.558 1.518 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.353 -4.241 1.312 1.00 0.00 H new ATOM 502 N HIS A 35 0.855 -4.880 0.161 1.00 0.00 N ATOM 503 CA HIS A 35 0.659 -5.803 -0.952 1.00 0.00 C ATOM 504 C HIS A 35 1.994 -6.353 -1.443 1.00 0.00 C ATOM 505 O HIS A 35 2.092 -7.516 -1.836 1.00 0.00 O ATOM 506 CB HIS A 35 -0.071 -5.103 -2.099 1.00 0.00 C ATOM 507 CG HIS A 35 -1.506 -4.797 -1.798 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.529 -5.696 -2.014 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.086 -3.683 -1.293 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.676 -5.148 -1.657 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.435 -3.927 -1.215 1.00 0.00 N ATOM 0 H HIS A 35 0.935 -3.900 -0.112 1.00 0.00 H new ATOM 0 HA HIS A 35 0.051 -6.636 -0.599 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.448 -4.174 -2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.021 -5.732 -2.988 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.582 -2.772 -1.005 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.646 -5.618 -1.716 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.137 -3.272 -0.871 1.00 0.00 H new