USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 8 CYS SG : rot 174:sc= -0.203 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -1.53 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -7.65! C(o=-12!,f=-11!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.17 K(o=-12,f=-21!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=0.000387 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 34:sc= 0.0492 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.597 -8.836 1.550 1.00 0.00 N ATOM 84 CA SER A 5 7.533 -8.165 2.339 1.00 0.00 C ATOM 85 C SER A 5 7.015 -6.883 1.660 1.00 0.00 C ATOM 86 O SER A 5 7.518 -6.482 0.612 1.00 0.00 O ATOM 87 CB SER A 5 7.946 -7.888 3.793 1.00 0.00 C ATOM 88 OG SER A 5 8.914 -6.841 3.892 1.00 0.00 O ATOM 0 HA SER A 5 6.708 -8.877 2.372 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.064 -7.620 4.374 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.353 -8.799 4.233 1.00 0.00 H new ATOM 0 HG SER A 5 9.146 -6.698 4.833 1.00 0.00 H new ATOM 94 N TYR A 6 5.848 -6.438 2.101 1.00 0.00 N ATOM 95 CA TYR A 6 5.294 -5.143 1.664 1.00 0.00 C ATOM 96 C TYR A 6 5.100 -4.170 2.831 1.00 0.00 C ATOM 97 O TYR A 6 4.775 -4.561 3.953 1.00 0.00 O ATOM 98 CB TYR A 6 3.970 -5.342 0.926 1.00 0.00 C ATOM 99 CG TYR A 6 4.161 -6.032 -0.427 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.526 -5.267 -1.524 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.783 -7.359 -0.598 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.489 -5.812 -2.799 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.736 -7.906 -1.874 1.00 0.00 C ATOM 104 CZ TYR A 6 4.075 -7.125 -2.976 1.00 0.00 C ATOM 105 OH TYR A 6 3.890 -7.599 -4.233 1.00 0.00 O ATOM 0 H TYR A 6 5.259 -6.946 2.761 1.00 0.00 H new ATOM 0 HA TYR A 6 6.023 -4.702 0.984 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.297 -5.937 1.544 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.491 -4.375 0.774 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.840 -4.243 -1.385 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.526 -7.963 0.260 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.781 -5.217 -3.651 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.437 -8.935 -2.011 1.00 0.00 H new ATOM 0 HH TYR A 6 3.601 -8.535 -4.191 1.00 0.00 H new ATOM 115 N THR A 7 5.350 -2.911 2.505 1.00 0.00 N ATOM 116 CA THR A 7 5.211 -1.774 3.437 1.00 0.00 C ATOM 117 C THR A 7 4.335 -0.685 2.810 1.00 0.00 C ATOM 118 O THR A 7 4.445 -0.405 1.616 1.00 0.00 O ATOM 119 CB THR A 7 6.612 -1.262 3.829 1.00 0.00 C ATOM 120 OG1 THR A 7 7.262 -2.312 4.547 1.00 0.00 O ATOM 121 CG2 THR A 7 6.623 0.007 4.689 1.00 0.00 C ATOM 0 H THR A 7 5.661 -2.634 1.574 1.00 0.00 H new ATOM 0 HA THR A 7 4.710 -2.091 4.352 1.00 0.00 H new ATOM 0 HB THR A 7 7.121 -0.989 2.905 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.160 -2.021 4.811 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.653 0.287 4.912 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.136 0.818 4.147 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.088 -0.180 5.620 1.00 0.00 H new ATOM 129 N CYS A 8 3.464 -0.092 3.628 1.00 0.00 N ATOM 130 CA CYS A 8 2.637 1.014 3.178 1.00 0.00 C ATOM 131 C CYS A 8 3.504 2.273 3.135 1.00 0.00 C ATOM 132 O CYS A 8 4.235 2.562 4.082 1.00 0.00 O ATOM 133 CB CYS A 8 1.407 1.199 4.066 1.00 0.00 C ATOM 134 SG CYS A 8 0.481 2.689 3.549 1.00 0.00 S ATOM 0 H CYS A 8 3.318 -0.362 4.601 1.00 0.00 H new ATOM 0 HA CYS A 8 2.253 0.802 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.765 0.321 4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.712 1.293 5.108 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.625 2.770 4.228 1.00 0.00 H new ATOM 139 N SER A 9 3.464 2.955 1.994 1.00 0.00 N ATOM 140 CA SER A 9 4.167 4.241 1.789 1.00 0.00 C ATOM 141 C SER A 9 3.405 5.475 2.320 1.00 0.00 C ATOM 142 O SER A 9 3.601 6.598 1.860 1.00 0.00 O ATOM 143 CB SER A 9 4.507 4.382 0.300 1.00 0.00 C ATOM 144 OG SER A 9 3.320 4.305 -0.495 1.00 0.00 O ATOM 0 H SER A 9 2.944 2.639 1.175 1.00 0.00 H new ATOM 0 HA SER A 9 5.079 4.214 2.385 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.008 5.334 0.124 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.202 3.596 0.004 1.00 0.00 H new ATOM 0 HG SER A 9 3.554 4.398 -1.442 1.00 0.00 H new ATOM 150 N PHE A 10 2.521 5.223 3.284 1.00 0.00 N ATOM 151 CA PHE A 10 1.734 6.252 3.993 1.00 0.00 C ATOM 152 C PHE A 10 1.944 6.214 5.519 1.00 0.00 C ATOM 153 O PHE A 10 2.355 7.211 6.107 1.00 0.00 O ATOM 154 CB PHE A 10 0.242 6.078 3.683 1.00 0.00 C ATOM 155 CG PHE A 10 -0.412 7.332 3.103 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.905 8.315 3.952 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.626 7.426 1.733 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.632 9.380 3.434 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.354 8.492 1.215 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.861 9.465 2.066 1.00 0.00 C ATOM 0 H PHE A 10 2.321 4.277 3.608 1.00 0.00 H new ATOM 0 HA PHE A 10 2.086 7.220 3.636 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.119 5.255 2.979 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.280 5.796 4.597 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.723 8.251 5.015 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.227 6.672 1.071 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.019 10.142 4.095 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.525 8.563 0.151 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.433 10.288 1.665 1.00 0.00 H new ATOM 170 N CYS A 11 1.725 5.044 6.125 1.00 0.00 N ATOM 171 CA CYS A 11 1.790 4.877 7.568 1.00 0.00 C ATOM 172 C CYS A 11 2.987 3.981 7.893 1.00 0.00 C ATOM 173 O CYS A 11 3.234 3.667 9.057 1.00 0.00 O ATOM 174 CB CYS A 11 0.484 4.313 8.131 1.00 0.00 C ATOM 175 SG CYS A 11 0.335 2.538 7.710 1.00 0.00 S ATOM 0 H CYS A 11 1.497 4.187 5.621 1.00 0.00 H new ATOM 0 HA CYS A 11 1.924 5.848 8.045 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.459 4.442 9.213 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.364 4.864 7.725 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.344 1.928 8.636 1.00 0.00 H new ATOM 180 N LYS A 12 3.808 3.554 6.923 1.00 0.00 N ATOM 181 CA LYS A 12 4.942 2.607 7.113 1.00 0.00 C ATOM 182 C LYS A 12 4.663 1.217 7.733 1.00 0.00 C ATOM 183 O LYS A 12 5.558 0.547 8.251 1.00 0.00 O ATOM 184 CB LYS A 12 6.118 3.282 7.837 1.00 0.00 C ATOM 185 CG LYS A 12 7.345 3.464 6.932 1.00 0.00 C ATOM 186 CD LYS A 12 7.422 4.862 6.307 1.00 0.00 C ATOM 187 CE LYS A 12 6.433 5.095 5.163 1.00 0.00 C ATOM 188 NZ LYS A 12 6.289 6.537 4.932 1.00 0.00 N ATOM 0 H LYS A 12 3.708 3.859 5.955 1.00 0.00 H new ATOM 0 HA LYS A 12 5.187 2.362 6.080 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.799 4.255 8.210 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.397 2.684 8.704 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.249 3.281 7.513 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.319 2.717 6.138 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.243 5.605 7.084 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.434 5.026 5.936 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.786 4.603 4.256 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.466 4.656 5.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.617 6.699 4.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.934 6.993 5.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.213 6.942 4.681 1.00 0.00 H new ATOM 202 N ARG A 13 3.445 0.722 7.534 1.00 0.00 N ATOM 203 CA ARG A 13 3.022 -0.635 7.953 1.00 0.00 C ATOM 204 C ARG A 13 3.797 -1.772 7.266 1.00 0.00 C ATOM 205 O ARG A 13 4.128 -1.668 6.091 1.00 0.00 O ATOM 206 CB ARG A 13 1.551 -0.803 7.600 1.00 0.00 C ATOM 207 CG ARG A 13 0.618 -0.671 8.797 1.00 0.00 C ATOM 208 CD ARG A 13 0.417 -1.983 9.558 1.00 0.00 C ATOM 209 NE ARG A 13 -0.982 -2.052 10.027 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.606 -1.224 10.875 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.968 -0.286 11.562 1.00 0.00 N ATOM 212 NH2 ARG A 13 -2.899 -1.389 11.120 1.00 0.00 N ATOM 0 H ARG A 13 2.705 1.250 7.072 1.00 0.00 H new ATOM 0 HA ARG A 13 3.219 -0.709 9.023 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.278 -0.058 6.853 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.405 -1.781 7.142 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.018 0.079 9.479 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.350 -0.306 8.455 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.641 -2.832 8.912 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.102 -2.037 10.404 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.540 -2.823 9.661 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.040 -0.173 11.456 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.485 0.322 12.197 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.412 -2.143 10.664 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.380 -0.762 11.765 1.00 0.00 H new ATOM 226 N GLU A 14 3.849 -2.909 7.952 1.00 0.00 N ATOM 227 CA GLU A 14 4.529 -4.128 7.462 1.00 0.00 C ATOM 228 C GLU A 14 3.570 -5.317 7.271 1.00 0.00 C ATOM 229 O GLU A 14 2.793 -5.654 8.161 1.00 0.00 O ATOM 230 CB GLU A 14 5.692 -4.533 8.385 1.00 0.00 C ATOM 231 CG GLU A 14 5.302 -4.675 9.866 1.00 0.00 C ATOM 232 CD GLU A 14 5.968 -5.857 10.581 1.00 0.00 C ATOM 233 OE1 GLU A 14 7.126 -6.189 10.244 1.00 0.00 O ATOM 234 OE2 GLU A 14 5.287 -6.414 11.469 1.00 0.00 O ATOM 0 H GLU A 14 3.421 -3.023 8.871 1.00 0.00 H new ATOM 0 HA GLU A 14 4.927 -3.871 6.480 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.104 -5.480 8.037 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.485 -3.790 8.299 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.563 -3.755 10.389 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.220 -4.785 9.936 1.00 0.00 H new ATOM 241 N PHE A 15 3.675 -5.925 6.092 1.00 0.00 N ATOM 242 CA PHE A 15 2.921 -7.141 5.698 1.00 0.00 C ATOM 243 C PHE A 15 3.465 -7.840 4.445 1.00 0.00 C ATOM 244 O PHE A 15 3.404 -7.338 3.329 1.00 0.00 O ATOM 245 CB PHE A 15 1.415 -6.901 5.497 1.00 0.00 C ATOM 246 CG PHE A 15 1.018 -5.501 5.016 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.632 -4.917 3.912 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.338 -4.696 5.920 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.664 -3.539 3.769 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.337 -3.320 5.759 1.00 0.00 C ATOM 251 CZ PHE A 15 1.026 -2.738 4.703 1.00 0.00 C ATOM 0 H PHE A 15 4.298 -5.588 5.358 1.00 0.00 H new ATOM 0 HA PHE A 15 3.068 -7.796 6.557 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.044 -7.630 4.777 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.906 -7.097 6.441 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.088 -5.544 3.160 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.190 -5.143 6.749 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.183 -3.092 2.934 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.202 -2.697 6.458 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.065 -1.663 4.610 1.00 0.00 H new ATOM 261 N ARG A 16 4.068 -9.003 4.662 1.00 0.00 N ATOM 262 CA ARG A 16 4.413 -9.921 3.550 1.00 0.00 C ATOM 263 C ARG A 16 3.188 -10.475 2.789 1.00 0.00 C ATOM 264 O ARG A 16 3.258 -10.728 1.587 1.00 0.00 O ATOM 265 CB ARG A 16 5.337 -11.045 4.040 1.00 0.00 C ATOM 266 CG ARG A 16 4.750 -11.886 5.177 1.00 0.00 C ATOM 267 CD ARG A 16 5.785 -12.872 5.709 1.00 0.00 C ATOM 268 NE ARG A 16 5.193 -13.620 6.829 1.00 0.00 N ATOM 269 CZ ARG A 16 5.550 -13.547 8.116 1.00 0.00 C ATOM 270 NH1 ARG A 16 6.570 -12.811 8.535 1.00 0.00 N ATOM 271 NH2 ARG A 16 4.903 -14.272 9.015 1.00 0.00 N ATOM 0 H ARG A 16 4.332 -9.343 5.586 1.00 0.00 H new ATOM 0 HA ARG A 16 4.952 -9.321 2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.571 -11.700 3.201 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.278 -10.608 4.374 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.415 -11.233 5.983 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.874 -12.428 4.820 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.095 -13.557 4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.678 -12.341 6.039 1.00 0.00 H new ATOM 0 HE ARG A 16 4.432 -14.260 6.601 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.118 -12.271 7.866 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.807 -12.785 9.527 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.138 -14.881 8.724 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.169 -14.222 9.998 1.00 0.00 H new ATOM 285 N SER A 17 2.054 -10.552 3.485 1.00 0.00 N ATOM 286 CA SER A 17 0.794 -11.111 2.957 1.00 0.00 C ATOM 287 C SER A 17 -0.097 -10.072 2.262 1.00 0.00 C ATOM 288 O SER A 17 -0.555 -9.086 2.847 1.00 0.00 O ATOM 289 CB SER A 17 0.019 -11.824 4.073 1.00 0.00 C ATOM 290 OG SER A 17 -0.186 -10.952 5.191 1.00 0.00 O ATOM 0 H SER A 17 1.976 -10.224 4.448 1.00 0.00 H new ATOM 0 HA SER A 17 1.076 -11.830 2.188 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.943 -12.166 3.692 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.567 -12.710 4.393 1.00 0.00 H new ATOM 0 HG SER A 17 -0.312 -10.034 4.871 1.00 0.00 H new ATOM 296 N ALA A 18 -0.413 -10.398 1.011 1.00 0.00 N ATOM 297 CA ALA A 18 -1.337 -9.622 0.155 1.00 0.00 C ATOM 298 C ALA A 18 -2.719 -9.366 0.785 1.00 0.00 C ATOM 299 O ALA A 18 -3.255 -8.264 0.667 1.00 0.00 O ATOM 300 CB ALA A 18 -1.505 -10.337 -1.189 1.00 0.00 C ATOM 0 H ALA A 18 -0.033 -11.222 0.546 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.882 -8.640 0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.186 -9.767 -1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.536 -10.420 -1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.913 -11.334 -1.022 1.00 0.00 H new ATOM 306 N GLN A 19 -3.190 -10.340 1.569 1.00 0.00 N ATOM 307 CA GLN A 19 -4.440 -10.261 2.358 1.00 0.00 C ATOM 308 C GLN A 19 -4.483 -9.006 3.253 1.00 0.00 C ATOM 309 O GLN A 19 -5.383 -8.179 3.111 1.00 0.00 O ATOM 310 CB GLN A 19 -4.572 -11.520 3.222 1.00 0.00 C ATOM 311 CG GLN A 19 -4.802 -12.787 2.389 1.00 0.00 C ATOM 312 CD GLN A 19 -4.565 -14.061 3.206 1.00 0.00 C ATOM 313 OE1 GLN A 19 -3.578 -14.215 3.913 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.407 -15.053 3.016 1.00 0.00 N ATOM 0 H GLN A 19 -2.706 -11.231 1.681 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.274 -10.191 1.660 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.669 -11.642 3.820 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.401 -11.393 3.919 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.822 -12.788 2.004 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.135 -12.780 1.527 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.228 -14.919 2.426 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.239 -15.956 3.459 1.00 0.00 H new ATOM 323 N ALA A 20 -3.392 -8.791 3.994 1.00 0.00 N ATOM 324 CA ALA A 20 -3.222 -7.601 4.844 1.00 0.00 C ATOM 325 C ALA A 20 -2.964 -6.321 4.029 1.00 0.00 C ATOM 326 O ALA A 20 -3.725 -5.368 4.165 1.00 0.00 O ATOM 327 CB ALA A 20 -2.105 -7.850 5.860 1.00 0.00 C ATOM 0 H ALA A 20 -2.601 -9.434 4.024 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.159 -7.434 5.375 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.981 -6.968 6.488 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.364 -8.706 6.483 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.173 -8.054 5.333 1.00 0.00 H new ATOM 333 N LEU A 21 -2.083 -6.412 3.029 1.00 0.00 N ATOM 334 CA LEU A 21 -1.712 -5.286 2.140 1.00 0.00 C ATOM 335 C LEU A 21 -2.943 -4.634 1.471 1.00 0.00 C ATOM 336 O LEU A 21 -3.234 -3.462 1.721 1.00 0.00 O ATOM 337 CB LEU A 21 -0.764 -5.802 1.044 1.00 0.00 C ATOM 338 CG LEU A 21 0.257 -4.829 0.424 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.696 -5.405 -0.921 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.194 -3.373 0.244 1.00 0.00 C ATOM 0 H LEU A 21 -1.595 -7.279 2.803 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.227 -4.528 2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.208 -6.643 1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.379 -6.194 0.234 1.00 0.00 H new ATOM 0 HG LEU A 21 1.070 -4.756 1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.421 -4.736 -1.384 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.152 -6.383 -0.767 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.171 -5.508 -1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.615 -2.794 -0.201 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.066 -3.340 -0.409 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.452 -2.949 1.215 1.00 0.00 H new ATOM 352 N GLY A 22 -3.711 -5.448 0.729 1.00 0.00 N ATOM 353 CA GLY A 22 -4.883 -4.989 -0.051 1.00 0.00 C ATOM 354 C GLY A 22 -5.921 -4.264 0.820 1.00 0.00 C ATOM 355 O GLY A 22 -6.178 -3.073 0.630 1.00 0.00 O ATOM 0 H GLY A 22 -3.539 -6.450 0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.548 -4.321 -0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.353 -5.846 -0.533 1.00 0.00 H new ATOM 359 N GLY A 23 -6.324 -4.960 1.891 1.00 0.00 N ATOM 360 CA GLY A 23 -7.242 -4.412 2.909 1.00 0.00 C ATOM 361 C GLY A 23 -6.706 -3.148 3.606 1.00 0.00 C ATOM 362 O GLY A 23 -7.469 -2.230 3.898 1.00 0.00 O ATOM 0 H GLY A 23 -6.026 -5.917 2.080 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.197 -4.180 2.438 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.436 -5.177 3.661 1.00 0.00 H new ATOM 366 N HIS A 24 -5.381 -3.041 3.716 1.00 0.00 N ATOM 367 CA HIS A 24 -4.755 -1.979 4.486 1.00 0.00 C ATOM 368 C HIS A 24 -4.885 -0.654 3.731 1.00 0.00 C ATOM 369 O HIS A 24 -5.020 0.402 4.344 1.00 0.00 O ATOM 370 CB HIS A 24 -3.305 -2.333 4.820 1.00 0.00 C ATOM 371 CG HIS A 24 -2.487 -1.163 5.313 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.772 -0.489 6.487 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.388 -0.556 4.778 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.881 0.477 6.641 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.024 0.435 5.583 1.00 0.00 N ATOM 0 H HIS A 24 -4.722 -3.684 3.277 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.268 -1.865 5.441 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.298 -3.114 5.580 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.829 -2.748 3.932 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.539 -0.701 7.125 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.898 -0.834 3.857 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.840 1.177 7.462 1.00 0.00 H new ATOM 383 N MET A 25 -4.680 -0.714 2.413 1.00 0.00 N ATOM 384 CA MET A 25 -4.841 0.451 1.520 1.00 0.00 C ATOM 385 C MET A 25 -6.278 1.007 1.511 1.00 0.00 C ATOM 386 O MET A 25 -6.467 2.222 1.455 1.00 0.00 O ATOM 387 CB MET A 25 -4.401 0.086 0.099 1.00 0.00 C ATOM 388 CG MET A 25 -3.478 1.166 -0.474 1.00 0.00 C ATOM 389 SD MET A 25 -4.250 2.817 -0.643 1.00 0.00 S ATOM 390 CE MET A 25 -2.843 3.846 -0.281 1.00 0.00 C ATOM 0 H MET A 25 -4.398 -1.567 1.929 1.00 0.00 H new ATOM 0 HA MET A 25 -4.203 1.244 1.911 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.885 -0.874 0.108 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.276 -0.029 -0.540 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.601 1.253 0.167 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.126 0.842 -1.453 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.135 4.895 -0.339 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.480 3.626 0.723 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.052 3.649 -1.005 1.00 0.00 H new ATOM 400 N ASN A 26 -7.248 0.108 1.684 1.00 0.00 N ATOM 401 CA ASN A 26 -8.681 0.444 1.816 1.00 0.00 C ATOM 402 C ASN A 26 -8.960 1.395 2.998 1.00 0.00 C ATOM 403 O ASN A 26 -9.621 2.410 2.803 1.00 0.00 O ATOM 404 CB ASN A 26 -9.479 -0.862 1.934 1.00 0.00 C ATOM 405 CG ASN A 26 -10.990 -0.658 2.067 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.540 -0.540 3.151 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.692 -0.656 0.959 1.00 0.00 N ATOM 0 H ASN A 26 -7.065 -0.894 1.738 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.998 0.989 0.927 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.282 -1.477 1.056 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.120 -1.418 2.800 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.706 -0.555 0.998 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.224 -0.755 0.058 1.00 0.00 H new ATOM 414 N VAL A 27 -8.338 1.130 4.151 1.00 0.00 N ATOM 415 CA VAL A 27 -8.448 2.016 5.335 1.00 0.00 C ATOM 416 C VAL A 27 -7.850 3.430 5.124 1.00 0.00 C ATOM 417 O VAL A 27 -8.096 4.329 5.923 1.00 0.00 O ATOM 418 CB VAL A 27 -7.958 1.294 6.612 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.443 1.320 6.850 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.720 1.791 7.843 1.00 0.00 C ATOM 0 H VAL A 27 -7.750 0.310 4.299 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.508 2.223 5.484 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.183 0.242 6.438 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.210 0.786 7.771 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.935 0.840 6.014 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.106 2.353 6.935 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.359 1.270 8.729 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.560 2.863 7.962 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.785 1.595 7.715 1.00 0.00 H new ATOM 430 N HIS A 28 -6.921 3.549 4.171 1.00 0.00 N ATOM 431 CA HIS A 28 -6.383 4.833 3.752 1.00 0.00 C ATOM 432 C HIS A 28 -7.343 5.492 2.760 1.00 0.00 C ATOM 433 O HIS A 28 -8.171 6.316 3.145 1.00 0.00 O ATOM 434 CB HIS A 28 -4.968 4.673 3.194 1.00 0.00 C ATOM 435 CG HIS A 28 -3.970 4.136 4.192 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.490 4.888 5.251 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.369 2.916 4.284 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.638 4.144 5.941 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.564 2.923 5.338 1.00 0.00 N ATOM 0 H HIS A 28 -6.525 2.753 3.672 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.297 5.495 4.614 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.001 4.004 2.334 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.620 5.641 2.832 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.749 5.851 5.464 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.522 2.084 3.612 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.098 4.450 6.825 1.00 0.00 H new