USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=9 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 25 ASN : amide:sc= -0.407 K(o=-0.41,f=-8.7!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= -0.763 USER MOD Set 2.2: A 18 CYS SG : rot -52:sc= -1.2 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.82! X(o=-5.8!,f=-6) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -0.974 K(o=-5.8,f=-6.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0355) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.158 F(o=-0.49,f=0.16) USER MOD Single : A 20 LYS NZ :NH3+ -124:sc= 0.562 (180deg=-0.551) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.137 K(o=-0.14,f=-2!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.372 F(o=-1.1,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.376 10.781 -5.803 1.00 0.00 N ATOM 125 CA PRO A 12 -8.633 10.253 -6.951 1.00 0.00 C ATOM 126 C PRO A 12 -7.651 9.158 -6.551 1.00 0.00 C ATOM 127 O PRO A 12 -7.322 8.282 -7.352 1.00 0.00 O ATOM 128 CB PRO A 12 -7.883 11.477 -7.482 1.00 0.00 C ATOM 129 CG PRO A 12 -7.747 12.378 -6.304 1.00 0.00 C ATOM 130 CD PRO A 12 -8.980 12.160 -5.471 1.00 0.00 C ATOM 0 HA PRO A 12 -9.292 9.789 -7.685 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.908 11.200 -7.884 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.435 11.960 -8.288 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.846 12.145 -5.736 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.666 13.419 -6.616 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.771 12.273 -4.407 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.765 12.874 -5.720 1.00 0.00 H new ATOM 138 N TYR A 13 -7.185 9.212 -5.309 1.00 0.00 N ATOM 139 CA TYR A 13 -6.238 8.226 -4.803 1.00 0.00 C ATOM 140 C TYR A 13 -6.966 7.009 -4.240 1.00 0.00 C ATOM 141 O TYR A 13 -7.473 7.039 -3.118 1.00 0.00 O ATOM 142 CB TYR A 13 -5.349 8.847 -3.724 1.00 0.00 C ATOM 143 CG TYR A 13 -4.792 10.200 -4.104 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.578 10.312 -4.770 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.479 11.368 -3.796 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.064 11.546 -5.118 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.975 12.606 -4.142 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.767 12.690 -4.802 1.00 0.00 C ATOM 149 OH TYR A 13 -3.260 13.922 -5.147 1.00 0.00 O ATOM 0 H TYR A 13 -7.448 9.929 -4.633 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.614 7.900 -5.635 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.924 8.946 -2.803 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.522 8.169 -3.512 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.026 9.418 -5.020 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.424 11.306 -3.277 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.118 11.615 -5.634 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.524 13.503 -3.897 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.878 14.624 -4.853 1.00 0.00 H new ATOM 159 N LYS A 14 -7.015 5.940 -5.027 1.00 0.00 N ATOM 160 CA LYS A 14 -7.679 4.711 -4.608 1.00 0.00 C ATOM 161 C LYS A 14 -6.834 3.490 -4.959 1.00 0.00 C ATOM 162 O LYS A 14 -6.361 3.353 -6.087 1.00 0.00 O ATOM 163 CB LYS A 14 -9.054 4.600 -5.270 1.00 0.00 C ATOM 164 CG LYS A 14 -9.714 3.246 -5.077 1.00 0.00 C ATOM 165 CD LYS A 14 -10.856 3.037 -6.058 1.00 0.00 C ATOM 166 CE LYS A 14 -11.671 1.801 -5.710 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.551 2.031 -4.531 1.00 0.00 N ATOM 0 H LYS A 14 -6.603 5.900 -5.959 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.805 4.745 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.706 5.374 -4.865 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.951 4.796 -6.337 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.973 2.457 -5.207 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.090 3.166 -4.057 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.504 3.914 -6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.456 2.938 -7.067 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.280 1.514 -6.567 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.998 0.968 -5.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.186 1.217 -4.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.966 2.146 -3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.116 2.891 -4.682 1.00 0.00 H new ATOM 181 N CYS A 15 -6.650 2.604 -3.985 1.00 0.00 N ATOM 182 CA CYS A 15 -5.864 1.394 -4.191 1.00 0.00 C ATOM 183 C CYS A 15 -6.607 0.409 -5.089 1.00 0.00 C ATOM 184 O CYS A 15 -7.745 0.034 -4.809 1.00 0.00 O ATOM 185 CB CYS A 15 -5.544 0.735 -2.848 1.00 0.00 C ATOM 186 SG CYS A 15 -4.360 -0.645 -2.960 1.00 0.00 S ATOM 0 H CYS A 15 -7.035 2.702 -3.045 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.932 1.675 -4.682 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.143 1.490 -2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.470 0.370 -2.405 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.152 -1.136 -1.774 1.00 0.00 H new ATOM 191 N ASN A 16 -5.954 -0.006 -6.169 1.00 0.00 N ATOM 192 CA ASN A 16 -6.552 -0.948 -7.109 1.00 0.00 C ATOM 193 C ASN A 16 -6.238 -2.387 -6.712 1.00 0.00 C ATOM 194 O ASN A 16 -6.418 -3.312 -7.502 1.00 0.00 O ATOM 195 CB ASN A 16 -6.044 -0.676 -8.527 1.00 0.00 C ATOM 196 CG ASN A 16 -6.983 -1.213 -9.590 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.737 -0.318 -10.219 1.00 0.00 O flip ATOM 198 ND2 ASN A 16 -7.030 -2.417 -9.843 1.00 0.00 N flip ATOM 0 H ASN A 16 -5.011 0.295 -6.415 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.633 -0.811 -7.084 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.919 0.398 -8.665 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.061 -1.130 -8.651 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.432 -3.069 -9.335 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.667 -2.763 -10.561 1.00 0.00 H new ATOM 205 N GLU A 17 -5.770 -2.566 -5.480 1.00 0.00 N ATOM 206 CA GLU A 17 -5.432 -3.893 -4.978 1.00 0.00 C ATOM 207 C GLU A 17 -6.540 -4.432 -4.078 1.00 0.00 C ATOM 208 O GLU A 17 -7.101 -5.497 -4.335 1.00 0.00 O ATOM 209 CB GLU A 17 -4.110 -3.850 -4.209 1.00 0.00 C ATOM 210 CG GLU A 17 -3.000 -3.120 -4.947 1.00 0.00 C ATOM 211 CD GLU A 17 -2.751 -3.685 -6.333 1.00 0.00 C ATOM 212 OE1 GLU A 17 -3.703 -3.721 -7.139 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.603 -4.091 -6.609 1.00 0.00 O ATOM 0 H GLU A 17 -5.617 -1.810 -4.813 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.325 -4.561 -5.833 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.275 -3.365 -3.247 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.787 -4.870 -4.001 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.257 -2.064 -5.030 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.081 -3.179 -4.364 1.00 0.00 H new ATOM 220 N CYS A 18 -6.848 -3.689 -3.020 1.00 0.00 N ATOM 221 CA CYS A 18 -7.887 -4.091 -2.079 1.00 0.00 C ATOM 222 C CYS A 18 -9.167 -3.293 -2.309 1.00 0.00 C ATOM 223 O CYS A 18 -10.262 -3.854 -2.348 1.00 0.00 O ATOM 224 CB CYS A 18 -7.404 -3.898 -0.641 1.00 0.00 C ATOM 225 SG CYS A 18 -6.793 -2.220 -0.280 1.00 0.00 S ATOM 0 H CYS A 18 -6.393 -2.805 -2.793 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.103 -5.147 -2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.223 -4.129 0.040 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.608 -4.614 -0.437 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.910 -1.879 -1.171 1.00 0.00 H new ATOM 230 N GLY A 19 -9.021 -1.980 -2.461 1.00 0.00 N ATOM 231 CA GLY A 19 -10.173 -1.127 -2.686 1.00 0.00 C ATOM 232 C GLY A 19 -10.271 -0.007 -1.669 1.00 0.00 C ATOM 233 O GLY A 19 -11.366 0.365 -1.247 1.00 0.00 O ATOM 0 H GLY A 19 -8.126 -1.492 -2.432 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.116 -0.701 -3.687 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.081 -1.729 -2.647 1.00 0.00 H new ATOM 237 N LYS A 20 -9.123 0.533 -1.273 1.00 0.00 N ATOM 238 CA LYS A 20 -9.083 1.617 -0.299 1.00 0.00 C ATOM 239 C LYS A 20 -8.891 2.963 -0.990 1.00 0.00 C ATOM 240 O LYS A 20 -8.574 3.022 -2.179 1.00 0.00 O ATOM 241 CB LYS A 20 -7.954 1.384 0.708 1.00 0.00 C ATOM 242 CG LYS A 20 -8.228 0.247 1.677 1.00 0.00 C ATOM 243 CD LYS A 20 -7.063 0.031 2.628 1.00 0.00 C ATOM 244 CE LYS A 20 -7.215 0.863 3.893 1.00 0.00 C ATOM 245 NZ LYS A 20 -6.583 2.204 3.754 1.00 0.00 N ATOM 0 H LYS A 20 -8.208 0.237 -1.612 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.036 1.632 0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.032 1.174 0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.789 2.301 1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.130 0.465 2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.418 -0.670 1.119 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.998 -1.025 2.891 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.130 0.293 2.128 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.274 0.983 4.124 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.763 0.334 4.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.888 2.341 4.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.105 2.269 2.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.314 2.941 3.817 1.00 0.00 H new ATOM 259 N VAL A 21 -9.084 4.042 -0.239 1.00 0.00 N ATOM 260 CA VAL A 21 -8.930 5.388 -0.779 1.00 0.00 C ATOM 261 C VAL A 21 -8.151 6.280 0.181 1.00 0.00 C ATOM 262 O VAL A 21 -8.178 6.076 1.395 1.00 0.00 O ATOM 263 CB VAL A 21 -10.297 6.036 -1.070 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.136 7.227 -2.001 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.256 5.013 -1.661 1.00 0.00 C ATOM 0 H VAL A 21 -9.347 4.011 0.746 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.375 5.293 -1.712 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.717 6.394 -0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.112 7.672 -2.195 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.486 7.968 -1.535 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.694 6.897 -2.941 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.217 5.488 -1.860 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.844 4.623 -2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.395 4.194 -0.955 1.00 0.00 H new ATOM 275 N PHE A 22 -7.458 7.270 -0.371 1.00 0.00 N ATOM 276 CA PHE A 22 -6.670 8.194 0.437 1.00 0.00 C ATOM 277 C PHE A 22 -6.778 9.617 -0.104 1.00 0.00 C ATOM 278 O PHE A 22 -7.184 9.831 -1.247 1.00 0.00 O ATOM 279 CB PHE A 22 -5.204 7.758 0.465 1.00 0.00 C ATOM 280 CG PHE A 22 -5.013 6.323 0.866 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.218 5.302 -0.048 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.629 5.995 2.156 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.044 3.980 0.318 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.453 4.675 2.528 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.660 3.667 1.607 1.00 0.00 C ATOM 0 H PHE A 22 -7.426 7.453 -1.374 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.066 8.178 1.452 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.768 7.912 -0.522 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.656 8.397 1.158 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.517 5.541 -1.058 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.465 6.780 2.880 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.208 3.193 -0.403 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.154 4.433 3.537 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.522 2.635 1.894 1.00 0.00 H new ATOM 295 N THR A 23 -6.414 10.589 0.727 1.00 0.00 N ATOM 296 CA THR A 23 -6.471 11.991 0.335 1.00 0.00 C ATOM 297 C THR A 23 -5.217 12.400 -0.431 1.00 0.00 C ATOM 298 O THR A 23 -5.253 13.313 -1.255 1.00 0.00 O ATOM 299 CB THR A 23 -6.633 12.911 1.559 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.633 14.282 1.146 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.514 12.678 2.563 1.00 0.00 C ATOM 0 H THR A 23 -6.076 10.430 1.676 1.00 0.00 H new ATOM 0 HA THR A 23 -7.341 12.102 -0.312 1.00 0.00 H new ATOM 0 HB THR A 23 -7.584 12.677 2.038 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.738 14.860 1.930 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.650 13.339 3.419 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.536 11.641 2.898 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.553 12.887 2.092 1.00 0.00 H new ATOM 309 N GLN A 24 -4.111 11.717 -0.153 1.00 0.00 N ATOM 310 CA GLN A 24 -2.847 12.011 -0.817 1.00 0.00 C ATOM 311 C GLN A 24 -2.230 10.742 -1.397 1.00 0.00 C ATOM 312 O GLN A 24 -2.463 9.643 -0.898 1.00 0.00 O ATOM 313 CB GLN A 24 -1.871 12.663 0.164 1.00 0.00 C ATOM 314 CG GLN A 24 -2.369 13.984 0.729 1.00 0.00 C ATOM 315 CD GLN A 24 -1.238 14.914 1.122 1.00 0.00 C ATOM 316 OE1 GLN A 24 -0.066 14.621 0.883 1.00 0.00 O ATOM 317 NE2 GLN A 24 -1.584 16.044 1.729 1.00 0.00 N ATOM 0 H GLN A 24 -4.065 10.958 0.526 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.047 12.704 -1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.681 11.974 0.987 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.919 12.829 -0.340 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.999 14.477 -0.011 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.994 13.789 1.601 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.568 16.247 1.907 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.866 16.709 2.017 1.00 0.00 H new ATOM 326 N ASN A 25 -1.442 10.904 -2.456 1.00 0.00 N ATOM 327 CA ASN A 25 -0.792 9.772 -3.105 1.00 0.00 C ATOM 328 C ASN A 25 0.151 9.059 -2.141 1.00 0.00 C ATOM 329 O ASN A 25 0.191 7.830 -2.090 1.00 0.00 O ATOM 330 CB ASN A 25 -0.019 10.240 -4.340 1.00 0.00 C ATOM 331 CG ASN A 25 0.601 11.611 -4.148 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.087 11.939 -3.066 1.00 0.00 O ATOM 333 ND2 ASN A 25 0.585 12.419 -5.201 1.00 0.00 N ATOM 0 H ASN A 25 -1.239 11.808 -2.882 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.566 9.069 -3.414 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.765 9.518 -4.570 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.691 10.265 -5.198 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.987 13.354 -5.132 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.171 12.105 -6.079 1.00 0.00 H new ATOM 340 N SER A 26 0.908 9.840 -1.377 1.00 0.00 N ATOM 341 CA SER A 26 1.853 9.284 -0.415 1.00 0.00 C ATOM 342 C SER A 26 1.208 8.166 0.397 1.00 0.00 C ATOM 343 O SER A 26 1.637 7.013 0.339 1.00 0.00 O ATOM 344 CB SER A 26 2.365 10.380 0.521 1.00 0.00 C ATOM 345 OG SER A 26 2.928 11.455 -0.211 1.00 0.00 O ATOM 0 H SER A 26 0.886 10.859 -1.405 1.00 0.00 H new ATOM 0 HA SER A 26 2.694 8.867 -0.969 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.545 10.747 1.139 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.113 9.965 1.197 1.00 0.00 H new ATOM 0 HG SER A 26 3.246 12.143 0.410 1.00 0.00 H new ATOM 351 N HIS A 27 0.173 8.515 1.155 1.00 0.00 N ATOM 352 CA HIS A 27 -0.534 7.541 1.980 1.00 0.00 C ATOM 353 C HIS A 27 -0.849 6.280 1.181 1.00 0.00 C ATOM 354 O HIS A 27 -0.742 5.165 1.694 1.00 0.00 O ATOM 355 CB HIS A 27 -1.826 8.148 2.528 1.00 0.00 C ATOM 356 CG HIS A 27 -1.659 9.542 3.048 1.00 0.00 C ATOM 357 ND1 HIS A 27 -0.575 10.175 3.555 1.00 0.00 N flip ATOM 358 CD2 HIS A 27 -2.688 10.459 3.086 1.00 0.00 C flip ATOM 359 CE1 HIS A 27 -0.964 11.449 3.886 1.00 0.00 C flip ATOM 360 NE2 HIS A 27 -2.244 11.596 3.593 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.195 9.465 1.215 1.00 0.00 H new ATOM 0 HA HIS A 27 0.113 7.269 2.814 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.579 8.151 1.740 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.205 7.513 3.329 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.699 10.277 2.753 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.327 12.208 4.316 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.795 12.442 3.734 1.00 0.00 H new ATOM 368 N LEU A 28 -1.237 6.463 -0.076 1.00 0.00 N ATOM 369 CA LEU A 28 -1.568 5.339 -0.945 1.00 0.00 C ATOM 370 C LEU A 28 -0.330 4.504 -1.251 1.00 0.00 C ATOM 371 O LEU A 28 -0.353 3.278 -1.143 1.00 0.00 O ATOM 372 CB LEU A 28 -2.192 5.843 -2.248 1.00 0.00 C ATOM 373 CG LEU A 28 -2.460 4.784 -3.318 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.385 3.704 -2.779 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.054 5.424 -4.564 1.00 0.00 C ATOM 0 H LEU A 28 -1.330 7.378 -0.516 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.289 4.709 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.134 6.336 -2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.534 6.601 -2.673 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.512 4.320 -3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.565 2.959 -3.554 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.922 3.226 -1.916 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.332 4.152 -2.480 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.238 4.656 -5.315 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.993 5.915 -4.309 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.357 6.161 -4.962 1.00 0.00 H new ATOM 387 N ALA A 29 0.752 5.176 -1.633 1.00 0.00 N ATOM 388 CA ALA A 29 2.001 4.496 -1.950 1.00 0.00 C ATOM 389 C ALA A 29 2.524 3.718 -0.747 1.00 0.00 C ATOM 390 O ALA A 29 2.844 2.534 -0.853 1.00 0.00 O ATOM 391 CB ALA A 29 3.042 5.499 -2.426 1.00 0.00 C ATOM 0 H ALA A 29 0.788 6.191 -1.730 1.00 0.00 H new ATOM 0 HA ALA A 29 1.805 3.784 -2.752 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.970 4.977 -2.659 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.677 6.006 -3.319 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.226 6.233 -1.641 1.00 0.00 H new ATOM 397 N ARG A 30 2.609 4.392 0.395 1.00 0.00 N ATOM 398 CA ARG A 30 3.096 3.764 1.618 1.00 0.00 C ATOM 399 C ARG A 30 2.163 2.640 2.060 1.00 0.00 C ATOM 400 O ARG A 30 2.535 1.794 2.874 1.00 0.00 O ATOM 401 CB ARG A 30 3.224 4.802 2.733 1.00 0.00 C ATOM 402 CG ARG A 30 1.903 5.444 3.124 1.00 0.00 C ATOM 403 CD ARG A 30 2.087 6.469 4.232 1.00 0.00 C ATOM 404 NE ARG A 30 0.899 6.583 5.074 1.00 0.00 N ATOM 405 CZ ARG A 30 0.720 7.554 5.964 1.00 0.00 C ATOM 406 NH1 ARG A 30 1.646 8.488 6.126 1.00 0.00 N ATOM 407 NH2 ARG A 30 -0.388 7.590 6.693 1.00 0.00 N ATOM 0 H ARG A 30 2.347 5.372 0.499 1.00 0.00 H new ATOM 0 HA ARG A 30 4.078 3.339 1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.661 4.327 3.611 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.916 5.581 2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.459 5.925 2.252 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.206 4.673 3.452 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.942 6.188 4.847 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.315 7.440 3.793 1.00 0.00 H new ATOM 0 HE ARG A 30 0.167 5.880 4.974 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.499 8.463 5.567 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.506 9.232 6.810 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.103 6.873 6.571 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.525 8.335 7.376 1.00 0.00 H new ATOM 421 N HIS A 31 0.949 2.637 1.517 1.00 0.00 N ATOM 422 CA HIS A 31 -0.037 1.617 1.856 1.00 0.00 C ATOM 423 C HIS A 31 0.116 0.394 0.956 1.00 0.00 C ATOM 424 O HIS A 31 0.197 -0.736 1.437 1.00 0.00 O ATOM 425 CB HIS A 31 -1.451 2.183 1.730 1.00 0.00 C ATOM 426 CG HIS A 31 -2.501 1.134 1.529 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.024 0.386 2.562 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.127 0.711 0.406 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.925 -0.453 2.083 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.007 -0.276 0.777 1.00 0.00 N ATOM 0 H HIS A 31 0.625 3.329 0.841 1.00 0.00 H new ATOM 0 HA HIS A 31 0.133 1.311 2.888 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.686 2.753 2.629 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.481 2.880 0.893 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.965 1.081 -0.596 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.497 -1.163 2.661 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.623 -0.789 0.147 1.00 0.00 H new ATOM 438 N ARG A 32 0.154 0.629 -0.352 1.00 0.00 N ATOM 439 CA ARG A 32 0.295 -0.454 -1.318 1.00 0.00 C ATOM 440 C ARG A 32 1.387 -1.429 -0.887 1.00 0.00 C ATOM 441 O ARG A 32 1.297 -2.630 -1.143 1.00 0.00 O ATOM 442 CB ARG A 32 0.617 0.110 -2.704 1.00 0.00 C ATOM 443 CG ARG A 32 -0.508 0.941 -3.300 1.00 0.00 C ATOM 444 CD ARG A 32 -0.065 1.645 -4.572 1.00 0.00 C ATOM 445 NE ARG A 32 -1.191 1.937 -5.456 1.00 0.00 N ATOM 446 CZ ARG A 32 -1.184 2.911 -6.359 1.00 0.00 C ATOM 447 NH1 ARG A 32 -0.115 3.684 -6.496 1.00 0.00 N ATOM 448 NH2 ARG A 32 -2.247 3.114 -7.126 1.00 0.00 N ATOM 0 H ARG A 32 0.089 1.559 -0.767 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.651 -0.993 -1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.515 0.724 -2.637 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.845 -0.715 -3.379 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.361 0.298 -3.517 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.842 1.680 -2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.444 2.574 -4.314 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.657 1.022 -5.099 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.029 1.361 -5.375 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.704 3.531 -5.907 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.112 4.431 -7.190 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.071 2.522 -7.023 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.240 3.862 -7.819 1.00 0.00 H new ATOM 462 N ARG A 33 2.417 -0.903 -0.233 1.00 0.00 N ATOM 463 CA ARG A 33 3.527 -1.726 0.231 1.00 0.00 C ATOM 464 C ARG A 33 3.017 -2.981 0.934 1.00 0.00 C ATOM 465 O ARG A 33 3.609 -4.054 0.819 1.00 0.00 O ATOM 466 CB ARG A 33 4.422 -0.926 1.180 1.00 0.00 C ATOM 467 CG ARG A 33 3.764 -0.605 2.512 1.00 0.00 C ATOM 468 CD ARG A 33 4.024 -1.695 3.539 1.00 0.00 C ATOM 469 NE ARG A 33 2.981 -1.745 4.560 1.00 0.00 N ATOM 470 CZ ARG A 33 2.783 -0.784 5.456 1.00 0.00 C ATOM 471 NH1 ARG A 33 3.552 0.296 5.456 1.00 0.00 N ATOM 472 NH2 ARG A 33 1.813 -0.902 6.354 1.00 0.00 N ATOM 0 H ARG A 33 2.506 0.089 -0.013 1.00 0.00 H new ATOM 0 HA ARG A 33 4.110 -2.029 -0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.338 -1.488 1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.712 0.005 0.694 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.142 0.346 2.886 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.690 -0.487 2.369 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.085 -2.660 3.036 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.989 -1.522 4.015 1.00 0.00 H new ATOM 0 HE ARG A 33 2.371 -2.562 4.587 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.298 0.391 4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.398 1.032 6.145 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.219 -1.731 6.357 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.662 -0.164 7.041 1.00 0.00 H new ATOM 486 N VAL A 34 1.914 -2.838 1.662 1.00 0.00 N ATOM 487 CA VAL A 34 1.323 -3.959 2.383 1.00 0.00 C ATOM 488 C VAL A 34 1.162 -5.173 1.474 1.00 0.00 C ATOM 489 O VAL A 34 1.387 -6.309 1.893 1.00 0.00 O ATOM 490 CB VAL A 34 -0.050 -3.587 2.972 1.00 0.00 C ATOM 491 CG1 VAL A 34 0.052 -2.317 3.804 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.079 -3.426 1.863 1.00 0.00 C ATOM 0 H VAL A 34 1.412 -1.957 1.768 1.00 0.00 H new ATOM 0 HA VAL A 34 2.004 -4.206 3.197 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.377 -4.396 3.626 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.928 -2.070 4.212 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.756 -2.473 4.621 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.401 -1.497 3.176 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.044 -3.163 2.297 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.760 -2.637 1.183 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.172 -4.363 1.314 1.00 0.00 H new ATOM 502 N HIS A 35 0.771 -4.925 0.229 1.00 0.00 N ATOM 503 CA HIS A 35 0.580 -5.998 -0.741 1.00 0.00 C ATOM 504 C HIS A 35 1.923 -6.534 -1.229 1.00 0.00 C ATOM 505 O HIS A 35 2.107 -7.744 -1.369 1.00 0.00 O ATOM 506 CB HIS A 35 -0.246 -5.501 -1.928 1.00 0.00 C ATOM 507 CG HIS A 35 -1.597 -4.983 -1.542 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.679 -5.805 -1.306 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.038 -3.718 -1.350 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.728 -5.067 -0.987 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.365 -3.797 -1.006 1.00 0.00 N ATOM 0 H HIS A 35 0.580 -3.991 -0.133 1.00 0.00 H new ATOM 0 HA HIS A 35 0.042 -6.808 -0.248 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.305 -4.711 -2.438 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.369 -6.316 -2.641 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.455 -2.814 -1.449 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.714 -5.439 -0.751 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.972 -3.004 -0.799 1.00 0.00 H new