USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 170 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 Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0822 X(o=-0.082,f=0) USER MOD Single : A 10 THR OG1 : rot 59:sc= 0.293 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.734 X(o=-0.73,f=-1.1) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 74 N ASN A 5 20.091 -1.490 1.203 1.00 0.00 N ATOM 75 CA ASN A 5 18.996 -0.791 0.536 1.00 0.00 C ATOM 76 C ASN A 5 17.761 -1.656 0.451 1.00 0.00 C ATOM 77 O ASN A 5 16.983 -1.593 -0.505 1.00 0.00 O ATOM 78 CB ASN A 5 19.455 -0.352 -0.886 1.00 0.00 C ATOM 79 CG ASN A 5 18.956 1.006 -1.391 1.00 0.00 C ATOM 80 OD1 ASN A 5 19.197 2.049 -0.801 1.00 0.00 O ATOM 81 ND2 ASN A 5 18.230 1.046 -2.475 1.00 0.00 N ATOM 0 HA ASN A 5 18.736 0.090 1.123 1.00 0.00 H new ATOM 0 HB2 ASN A 5 20.545 -0.339 -0.901 1.00 0.00 H new ATOM 0 HB3 ASN A 5 19.135 -1.115 -1.596 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.873 1.938 -2.817 1.00 0.00 H new ATOM 0 HD22 ASN A 5 18.019 0.185 -2.980 1.00 0.00 H new ATOM 88 N GLY A 6 17.558 -2.476 1.466 1.00 0.00 N ATOM 89 CA GLY A 6 16.424 -3.393 1.508 1.00 0.00 C ATOM 90 C GLY A 6 15.101 -2.675 1.629 1.00 0.00 C ATOM 91 O GLY A 6 14.047 -3.202 1.240 1.00 0.00 O ATOM 0 H GLY A 6 18.168 -2.528 2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.421 -4.003 0.605 1.00 0.00 H new ATOM 0 HA3 GLY A 6 16.543 -4.073 2.351 1.00 0.00 H new ATOM 95 N VAL A 7 15.111 -1.475 2.177 1.00 0.00 N ATOM 96 CA VAL A 7 13.879 -0.727 2.425 1.00 0.00 C ATOM 97 C VAL A 7 13.037 -0.623 1.176 1.00 0.00 C ATOM 98 O VAL A 7 11.815 -0.800 1.197 1.00 0.00 O ATOM 99 CB VAL A 7 14.225 0.712 2.984 1.00 0.00 C ATOM 100 CG1 VAL A 7 13.019 1.588 3.424 1.00 0.00 C ATOM 101 CG2 VAL A 7 15.186 0.699 4.197 1.00 0.00 C ATOM 0 H VAL A 7 15.961 -0.989 2.463 1.00 0.00 H new ATOM 0 HA VAL A 7 13.296 -1.268 3.170 1.00 0.00 H new ATOM 0 HB VAL A 7 14.688 1.151 2.100 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.381 2.549 3.788 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.356 1.748 2.574 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.472 1.081 4.219 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.375 1.722 4.522 1.00 0.00 H new ATOM 0 HG22 VAL A 7 14.734 0.136 5.014 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.127 0.230 3.911 1.00 0.00 H new ATOM 111 N HIS A 8 13.680 -0.336 0.058 1.00 0.00 N ATOM 112 CA HIS A 8 12.997 -0.293 -1.232 1.00 0.00 C ATOM 113 C HIS A 8 11.902 0.748 -1.230 1.00 0.00 C ATOM 114 O HIS A 8 10.711 0.444 -1.337 1.00 0.00 O ATOM 115 CB HIS A 8 12.405 -1.694 -1.455 1.00 0.00 C ATOM 116 CG HIS A 8 12.111 -1.965 -2.902 1.00 0.00 C ATOM 117 ND1 HIS A 8 10.861 -2.271 -3.436 1.00 0.00 N ATOM 118 CD2 HIS A 8 13.090 -1.936 -3.884 1.00 0.00 C ATOM 119 CE1 HIS A 8 11.193 -2.409 -4.733 1.00 0.00 C ATOM 120 NE2 HIS A 8 12.495 -2.225 -5.085 1.00 0.00 N ATOM 0 H HIS A 8 14.678 -0.128 0.013 1.00 0.00 H new ATOM 0 HA HIS A 8 13.689 -0.022 -2.029 1.00 0.00 H new ATOM 0 HB2 HIS A 8 13.102 -2.444 -1.082 1.00 0.00 H new ATOM 0 HB3 HIS A 8 11.488 -1.795 -0.875 1.00 0.00 H new ATOM 0 HD2 HIS A 8 14.138 -1.723 -3.730 1.00 0.00 H new ATOM 0 HE1 HIS A 8 10.448 -2.659 -5.473 1.00 0.00 H new ATOM 0 HE2 HIS A 8 12.921 -2.287 -6.010 1.00 0.00 H new ATOM 129 N CYS A 9 12.298 2.001 -1.106 1.00 0.00 N ATOM 130 CA CYS A 9 11.369 3.126 -1.154 1.00 0.00 C ATOM 131 C CYS A 9 11.413 3.805 -2.501 1.00 0.00 C ATOM 132 O CYS A 9 12.178 4.749 -2.730 1.00 0.00 O ATOM 133 CB CYS A 9 11.710 4.088 0.003 1.00 0.00 C ATOM 134 SG CYS A 9 10.335 5.214 0.324 1.00 0.00 S ATOM 0 H CYS A 9 13.272 2.273 -0.969 1.00 0.00 H new ATOM 0 HA CYS A 9 10.345 2.776 -1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 9 11.936 3.516 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 9 12.604 4.660 -0.245 1.00 0.00 H new ATOM 139 N THR A 10 10.587 3.343 -3.423 1.00 0.00 N ATOM 140 CA THR A 10 10.617 3.839 -4.797 1.00 0.00 C ATOM 141 C THR A 10 9.234 3.881 -5.400 1.00 0.00 C ATOM 142 O THR A 10 9.012 3.471 -6.547 1.00 0.00 O ATOM 143 CB THR A 10 11.573 2.959 -5.674 1.00 0.00 C ATOM 144 OG1 THR A 10 10.986 1.690 -5.928 1.00 0.00 O ATOM 145 CG2 THR A 10 12.954 2.633 -5.066 1.00 0.00 C ATOM 0 H THR A 10 9.885 2.624 -3.250 1.00 0.00 H new ATOM 0 HA THR A 10 10.999 4.860 -4.775 1.00 0.00 H new ATOM 0 HB THR A 10 11.720 3.579 -6.559 1.00 0.00 H new ATOM 0 HG1 THR A 10 10.130 1.812 -6.390 1.00 0.00 H new ATOM 0 HG21 THR A 10 13.524 2.020 -5.765 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.494 3.560 -4.873 1.00 0.00 H new ATOM 0 HG23 THR A 10 12.821 2.089 -4.131 1.00 0.00 H new ATOM 153 N LYS A 11 8.270 4.365 -4.640 1.00 0.00 N ATOM 154 CA LYS A 11 6.915 4.566 -5.149 1.00 0.00 C ATOM 155 C LYS A 11 6.279 5.810 -4.574 1.00 0.00 C ATOM 156 O LYS A 11 5.057 5.893 -4.410 1.00 0.00 O ATOM 157 CB LYS A 11 6.059 3.309 -4.822 1.00 0.00 C ATOM 158 CG LYS A 11 5.459 3.323 -3.395 1.00 0.00 C ATOM 159 CD LYS A 11 3.938 3.155 -3.332 1.00 0.00 C ATOM 160 CE LYS A 11 3.374 4.058 -2.227 1.00 0.00 C ATOM 161 NZ LYS A 11 3.273 3.292 -0.972 1.00 0.00 N ATOM 0 H LYS A 11 8.395 4.629 -3.663 1.00 0.00 H new ATOM 0 HA LYS A 11 6.966 4.707 -6.229 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.249 3.233 -5.547 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.677 2.418 -4.939 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.922 2.525 -2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.726 4.264 -2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.492 3.414 -4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.683 2.114 -3.132 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.020 4.925 -2.086 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.393 4.435 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.891 3.903 -0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.640 2.478 -1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.217 2.953 -0.695 1.00 0.00 H new ATOM 175 N SER A 12 7.095 6.791 -4.241 1.00 0.00 N ATOM 176 CA SER A 12 6.683 8.022 -3.567 1.00 0.00 C ATOM 177 C SER A 12 6.710 7.851 -2.066 1.00 0.00 C ATOM 178 O SER A 12 7.102 8.762 -1.321 1.00 0.00 O ATOM 179 CB SER A 12 5.301 8.530 -4.054 1.00 0.00 C ATOM 180 OG SER A 12 4.509 9.085 -2.999 1.00 0.00 O ATOM 0 H SER A 12 8.096 6.759 -4.435 1.00 0.00 H new ATOM 0 HA SER A 12 7.408 8.791 -3.835 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.448 9.285 -4.827 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.758 7.705 -4.514 1.00 0.00 H new ATOM 0 HG SER A 12 3.651 9.391 -3.360 1.00 0.00 H new ATOM 186 N GLY A 13 6.303 6.694 -1.583 1.00 0.00 N ATOM 187 CA GLY A 13 6.398 6.369 -0.159 1.00 0.00 C ATOM 188 C GLY A 13 6.897 4.955 0.027 1.00 0.00 C ATOM 189 O GLY A 13 6.824 4.117 -0.881 1.00 0.00 O ATOM 0 H GLY A 13 5.899 5.952 -2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.073 7.067 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.422 6.482 0.312 1.00 0.00 H new ATOM 193 N CYS A 14 7.403 4.656 1.208 1.00 0.00 N ATOM 194 CA CYS A 14 8.021 3.355 1.470 1.00 0.00 C ATOM 195 C CYS A 14 6.957 2.330 1.793 1.00 0.00 C ATOM 196 O CYS A 14 5.910 2.277 1.120 1.00 0.00 O ATOM 197 CB CYS A 14 9.085 3.547 2.572 1.00 0.00 C ATOM 198 SG CYS A 14 10.004 5.084 2.331 1.00 0.00 S ATOM 0 H CYS A 14 7.402 5.291 2.006 1.00 0.00 H new ATOM 0 HA CYS A 14 8.533 2.962 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 14 8.602 3.558 3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 14 9.775 2.703 2.567 1.00 0.00 H new ATOM 203 N SER A 15 7.158 1.510 2.805 1.00 0.00 N ATOM 204 CA SER A 15 6.234 0.418 3.109 1.00 0.00 C ATOM 205 C SER A 15 6.723 -0.407 4.275 1.00 0.00 C ATOM 206 O SER A 15 5.948 -0.885 5.108 1.00 0.00 O ATOM 207 CB SER A 15 5.991 -0.458 1.855 1.00 0.00 C ATOM 208 OG SER A 15 4.840 -1.301 1.979 1.00 0.00 O ATOM 0 H SER A 15 7.955 1.574 3.438 1.00 0.00 H new ATOM 0 HA SER A 15 5.279 0.855 3.402 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.870 0.187 0.985 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.870 -1.076 1.674 1.00 0.00 H new ATOM 0 HG SER A 15 4.732 -1.830 1.161 1.00 0.00 H new ATOM 214 N VAL A 16 8.029 -0.586 4.350 1.00 0.00 N ATOM 215 CA VAL A 16 8.632 -1.454 5.358 1.00 0.00 C ATOM 216 C VAL A 16 8.265 -1.007 6.753 1.00 0.00 C ATOM 217 O VAL A 16 8.862 -0.086 7.321 1.00 0.00 O ATOM 218 CB VAL A 16 10.203 -1.479 5.177 1.00 0.00 C ATOM 219 CG1 VAL A 16 10.953 -2.204 6.320 1.00 0.00 C ATOM 220 CG2 VAL A 16 10.736 -2.120 3.865 1.00 0.00 C ATOM 0 H VAL A 16 8.700 -0.141 3.723 1.00 0.00 H new ATOM 0 HA VAL A 16 8.243 -2.463 5.221 1.00 0.00 H new ATOM 0 HB VAL A 16 10.408 -0.409 5.166 1.00 0.00 H new ATOM 0 HG11 VAL A 16 12.025 -2.179 6.125 1.00 0.00 H new ATOM 0 HG12 VAL A 16 10.745 -1.704 7.266 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.618 -3.240 6.375 1.00 0.00 H new ATOM 0 HG21 VAL A 16 11.825 -2.078 3.856 1.00 0.00 H new ATOM 0 HG22 VAL A 16 10.412 -3.159 3.810 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.345 -1.572 3.008 1.00 0.00 H new ATOM 230 N ASN A 17 7.270 -1.653 7.332 1.00 0.00 N ATOM 231 CA ASN A 17 6.897 -1.401 8.723 1.00 0.00 C ATOM 232 C ASN A 17 7.905 -2.018 9.664 1.00 0.00 C ATOM 233 O ASN A 17 8.495 -3.068 9.385 1.00 0.00 O ATOM 234 CB ASN A 17 5.470 -1.960 8.995 1.00 0.00 C ATOM 235 CG ASN A 17 4.589 -1.167 9.966 1.00 0.00 C ATOM 236 OD1 ASN A 17 5.042 -0.300 10.699 1.00 0.00 O ATOM 237 ND2 ASN A 17 3.310 -1.427 10.010 1.00 0.00 N ATOM 0 H ASN A 17 6.701 -2.359 6.865 1.00 0.00 H new ATOM 0 HA ASN A 17 6.891 -0.325 8.899 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.946 -2.031 8.042 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.571 -2.975 9.380 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.706 -0.910 10.649 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.915 -2.147 9.405 1.00 0.00 H new ATOM 244 N TRP A 18 8.133 -1.371 10.791 1.00 0.00 N ATOM 245 CA TRP A 18 9.171 -1.799 11.728 1.00 0.00 C ATOM 246 C TRP A 18 8.590 -2.617 12.855 1.00 0.00 C ATOM 247 O TRP A 18 9.252 -3.485 13.437 1.00 0.00 O ATOM 248 CB TRP A 18 9.889 -0.538 12.288 1.00 0.00 C ATOM 249 CG TRP A 18 10.567 0.326 11.218 1.00 0.00 C ATOM 250 CD1 TRP A 18 10.350 1.702 11.007 1.00 0.00 C ATOM 251 CD2 TRP A 18 11.420 -0.081 10.212 1.00 0.00 C ATOM 252 NE1 TRP A 18 11.047 2.170 9.876 1.00 0.00 N ATOM 253 CE2 TRP A 18 11.702 1.045 9.400 1.00 0.00 C ATOM 254 CE3 TRP A 18 11.991 -1.346 9.917 1.00 0.00 C ATOM 255 CZ2 TRP A 18 12.537 0.907 8.270 1.00 0.00 C ATOM 256 CZ3 TRP A 18 12.891 -1.433 8.854 1.00 0.00 C ATOM 257 CH2 TRP A 18 13.155 -0.325 8.037 1.00 0.00 C ATOM 0 H TRP A 18 7.615 -0.544 11.086 1.00 0.00 H new ATOM 0 HA TRP A 18 9.885 -2.432 11.202 1.00 0.00 H new ATOM 0 HB2 TRP A 18 9.162 0.072 12.825 1.00 0.00 H new ATOM 0 HB3 TRP A 18 10.639 -0.853 13.014 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.726 2.321 11.635 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.065 3.116 9.496 1.00 0.00 H new ATOM 0 HE3 TRP A 18 11.736 -2.219 10.500 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 12.695 1.738 7.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 13.392 -2.369 8.658 1.00 0.00 H new ATOM 0 HH2 TRP A 18 13.847 -0.425 7.214 1.00 0.00 H new ATOM 268 N GLY A 19 7.340 -2.357 13.193 1.00 0.00 N ATOM 269 CA GLY A 19 6.627 -3.167 14.179 1.00 0.00 C ATOM 270 C GLY A 19 6.147 -4.458 13.553 1.00 0.00 C ATOM 271 O GLY A 19 6.256 -5.549 14.119 1.00 0.00 O ATOM 0 H GLY A 19 6.792 -1.591 12.802 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.283 -3.386 15.022 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.778 -2.608 14.572 1.00 0.00 H new ATOM 275 N GLU A 20 5.615 -4.341 12.349 1.00 0.00 N ATOM 276 CA GLU A 20 5.211 -5.494 11.552 1.00 0.00 C ATOM 277 C GLU A 20 6.404 -6.305 11.104 1.00 0.00 C ATOM 278 O GLU A 20 6.283 -7.492 10.765 1.00 0.00 O ATOM 279 CB GLU A 20 4.392 -4.983 10.332 1.00 0.00 C ATOM 280 CG GLU A 20 2.851 -4.799 10.526 1.00 0.00 C ATOM 281 CD GLU A 20 1.919 -5.911 10.040 1.00 0.00 C ATOM 282 OE1 GLU A 20 2.111 -7.095 10.284 1.00 0.00 O ATOM 283 OE2 GLU A 20 0.860 -5.461 9.313 1.00 0.00 O ATOM 0 H GLU A 20 5.449 -3.444 11.893 1.00 0.00 H new ATOM 0 HA GLU A 20 4.596 -6.157 12.161 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.810 -4.025 10.024 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.547 -5.678 9.507 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.666 -4.652 11.590 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.560 -3.878 10.021 1.00 0.00 H new ATOM 291 N ALA A 21 7.574 -5.696 11.073 1.00 0.00 N ATOM 292 CA ALA A 21 8.804 -6.409 10.730 1.00 0.00 C ATOM 293 C ALA A 21 9.319 -7.227 11.890 1.00 0.00 C ATOM 294 O ALA A 21 10.095 -8.178 11.711 1.00 0.00 O ATOM 295 CB ALA A 21 9.823 -5.364 10.244 1.00 0.00 C ATOM 0 H ALA A 21 7.706 -4.706 11.281 1.00 0.00 H new ATOM 0 HA ALA A 21 8.616 -7.132 9.936 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.756 -5.861 9.979 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.426 -4.847 9.370 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.010 -4.642 11.038 1.00 0.00 H new ATOM 301 N PHE A 22 8.935 -6.872 13.100 1.00 0.00 N ATOM 302 CA PHE A 22 9.253 -7.683 14.275 1.00 0.00 C ATOM 303 C PHE A 22 8.295 -8.850 14.375 1.00 0.00 C ATOM 304 O PHE A 22 8.634 -9.926 14.874 1.00 0.00 O ATOM 305 CB PHE A 22 9.159 -6.822 15.569 1.00 0.00 C ATOM 306 CG PHE A 22 10.327 -6.938 16.562 1.00 0.00 C ATOM 307 CD1 PHE A 22 11.464 -6.139 16.424 1.00 0.00 C ATOM 308 CD2 PHE A 22 10.225 -7.809 17.652 1.00 0.00 C ATOM 309 CE1 PHE A 22 12.487 -6.211 17.366 1.00 0.00 C ATOM 310 CE2 PHE A 22 11.247 -7.881 18.592 1.00 0.00 C ATOM 311 CZ PHE A 22 12.379 -7.082 18.449 1.00 0.00 C ATOM 0 H PHE A 22 8.401 -6.027 13.303 1.00 0.00 H new ATOM 0 HA PHE A 22 10.271 -8.059 14.170 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.064 -5.776 15.276 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.241 -7.091 16.091 1.00 0.00 H new ATOM 0 HD1 PHE A 22 11.550 -5.464 15.585 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.348 -8.429 17.764 1.00 0.00 H new ATOM 0 HE1 PHE A 22 13.365 -5.591 17.257 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.163 -8.555 19.432 1.00 0.00 H new ATOM 0 HZ PHE A 22 13.174 -7.137 19.178 1.00 0.00 H new ATOM 321 N SER A 23 7.081 -8.633 13.906 1.00 0.00 N ATOM 322 CA SER A 23 6.094 -9.702 13.784 1.00 0.00 C ATOM 323 C SER A 23 6.379 -10.546 12.561 1.00 0.00 C ATOM 324 O SER A 23 6.048 -11.734 12.501 1.00 0.00 O ATOM 325 CB SER A 23 4.655 -9.130 13.767 1.00 0.00 C ATOM 326 OG SER A 23 3.735 -9.956 13.045 1.00 0.00 O ATOM 0 H SER A 23 6.748 -7.719 13.599 1.00 0.00 H new ATOM 0 HA SER A 23 6.171 -10.348 14.658 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.304 -9.014 14.792 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.670 -8.136 13.321 1.00 0.00 H new ATOM 0 HG SER A 23 2.844 -9.550 13.067 1.00 0.00 H new ATOM 332 N ALA A 24 7.010 -9.945 11.570 1.00 0.00 N ATOM 333 CA ALA A 24 7.456 -10.666 10.378 1.00 0.00 C ATOM 334 C ALA A 24 8.812 -11.299 10.585 1.00 0.00 C ATOM 335 O ALA A 24 9.174 -12.280 9.918 1.00 0.00 O ATOM 336 CB ALA A 24 7.439 -9.671 9.204 1.00 0.00 C ATOM 0 H ALA A 24 7.230 -8.949 11.562 1.00 0.00 H new ATOM 0 HA ALA A 24 6.785 -11.497 10.160 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.767 -10.175 8.295 1.00 0.00 H new ATOM 0 HB2 ALA A 24 6.427 -9.291 9.063 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.111 -8.841 9.421 1.00 0.00 H new ATOM 342 N GLY A 25 9.584 -10.775 11.517 1.00 0.00 N ATOM 343 CA GLY A 25 10.870 -11.380 11.878 1.00 0.00 C ATOM 344 C GLY A 25 10.625 -12.527 12.837 1.00 0.00 C ATOM 345 O GLY A 25 11.170 -13.625 12.713 1.00 0.00 O ATOM 0 H GLY A 25 9.351 -9.932 12.043 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.381 -11.739 10.985 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.520 -10.636 12.339 1.00 0.00 H new ATOM 349 N VAL A 26 9.767 -12.256 13.811 1.00 0.00 N ATOM 350 CA VAL A 26 9.291 -13.294 14.720 1.00 0.00 C ATOM 351 C VAL A 26 8.691 -14.442 13.934 1.00 0.00 C ATOM 352 O VAL A 26 8.873 -15.624 14.231 1.00 0.00 O ATOM 353 CB VAL A 26 8.229 -12.695 15.723 1.00 0.00 C ATOM 354 CG1 VAL A 26 7.212 -13.700 16.333 1.00 0.00 C ATOM 355 CG2 VAL A 26 8.851 -11.960 16.935 1.00 0.00 C ATOM 0 H VAL A 26 9.386 -11.328 13.993 1.00 0.00 H new ATOM 0 HA VAL A 26 10.136 -13.673 15.296 1.00 0.00 H new ATOM 0 HB VAL A 26 7.708 -12.011 15.053 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.536 -13.171 17.004 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.637 -14.167 15.533 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.749 -14.468 16.890 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.056 -11.578 17.576 1.00 0.00 H new ATOM 0 HG22 VAL A 26 9.472 -12.654 17.502 1.00 0.00 H new ATOM 0 HG23 VAL A 26 9.463 -11.130 16.582 1.00 0.00 H new ATOM 365 N HIS A 27 7.961 -14.080 12.889 1.00 0.00 N ATOM 366 CA HIS A 27 7.401 -15.046 11.951 1.00 0.00 C ATOM 367 C HIS A 27 8.494 -15.831 11.266 1.00 0.00 C ATOM 368 O HIS A 27 8.392 -17.040 11.044 1.00 0.00 O ATOM 369 CB HIS A 27 6.600 -14.234 10.919 1.00 0.00 C ATOM 370 CG HIS A 27 5.490 -15.021 10.287 1.00 0.00 C ATOM 371 ND1 HIS A 27 5.484 -15.525 8.989 1.00 0.00 N ATOM 372 CD2 HIS A 27 4.316 -15.334 10.959 1.00 0.00 C ATOM 373 CE1 HIS A 27 4.275 -16.116 8.977 1.00 0.00 C ATOM 374 NE2 HIS A 27 3.518 -16.051 10.105 1.00 0.00 N ATOM 0 H HIS A 27 7.740 -13.110 12.666 1.00 0.00 H new ATOM 0 HA HIS A 27 6.769 -15.768 12.469 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.182 -13.352 11.404 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.275 -13.879 10.140 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.074 -15.061 11.975 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.916 -16.628 8.096 1.00 0.00 H new ATOM 0 HE2 HIS A 27 2.590 -16.438 10.273 1.00 0.00 H new ATOM 383 N ARG A 28 9.562 -15.141 10.906 1.00 0.00 N ATOM 384 CA ARG A 28 10.719 -15.780 10.285 1.00 0.00 C ATOM 385 C ARG A 28 11.241 -16.905 11.146 1.00 0.00 C ATOM 386 O ARG A 28 11.431 -18.039 10.698 1.00 0.00 O ATOM 387 CB ARG A 28 11.812 -14.706 10.028 1.00 0.00 C ATOM 388 CG ARG A 28 12.323 -14.634 8.564 1.00 0.00 C ATOM 389 CD ARG A 28 12.896 -13.257 8.206 1.00 0.00 C ATOM 390 NE ARG A 28 13.754 -13.406 7.003 1.00 0.00 N ATOM 391 CZ ARG A 28 14.755 -12.604 6.667 1.00 0.00 C ATOM 392 NH1 ARG A 28 15.122 -11.562 7.352 1.00 0.00 N ATOM 393 NH2 ARG A 28 15.401 -12.881 5.590 1.00 0.00 N ATOM 0 H ARG A 28 9.656 -14.133 11.032 1.00 0.00 H new ATOM 0 HA ARG A 28 10.424 -16.220 9.332 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.415 -13.730 10.308 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.659 -14.906 10.684 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.091 -15.393 8.413 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.504 -14.870 7.885 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.090 -12.549 8.012 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.476 -12.859 9.039 1.00 0.00 H new ATOM 0 HE ARG A 28 13.557 -14.191 6.383 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.629 -11.316 8.210 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.903 -10.990 7.031 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.136 -13.692 5.031 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.178 -12.290 5.295 1.00 0.00 H new ATOM 407 N LEU A 29 11.471 -16.606 12.413 1.00 0.00 N ATOM 408 CA LEU A 29 11.868 -17.623 13.382 1.00 0.00 C ATOM 409 C LEU A 29 10.786 -18.667 13.546 1.00 0.00 C ATOM 410 O LEU A 29 11.058 -19.848 13.785 1.00 0.00 O ATOM 411 CB LEU A 29 12.223 -16.978 14.752 1.00 0.00 C ATOM 412 CG LEU A 29 12.266 -15.431 14.866 1.00 0.00 C ATOM 413 CD1 LEU A 29 12.501 -14.946 16.307 1.00 0.00 C ATOM 414 CD2 LEU A 29 13.356 -14.863 13.946 1.00 0.00 C ATOM 0 H LEU A 29 11.390 -15.665 12.799 1.00 0.00 H new ATOM 0 HA LEU A 29 12.760 -18.118 12.999 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.502 -17.342 15.484 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.200 -17.357 15.051 1.00 0.00 H new ATOM 0 HG LEU A 29 11.287 -15.065 14.556 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.522 -13.856 16.325 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.695 -15.305 16.948 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.453 -15.333 16.670 1.00 0.00 H new ATOM 0 HD21 LEU A 29 13.377 -13.777 14.034 1.00 0.00 H new ATOM 0 HD22 LEU A 29 14.325 -15.269 14.236 1.00 0.00 H new ATOM 0 HD23 LEU A 29 13.141 -15.139 12.914 1.00 0.00 H new