USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=5 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= -0.374 X(o=-0.37,f=-0.37) USER MOD Single : A 8 HIS : no HE2:sc= -0.707 K(o=-0.71,f=-3.2) USER MOD Single : A 10 THR OG1 : rot -48:sc= 0.786 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= -1.2 X(o=-1.2,f=-0.82) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0173 X(o=-0.017,f=0) USER MOD ----------------------------------------------------------------- ATOM 74 N ASN A 5 16.791 -5.700 1.758 1.00 0.00 N ATOM 75 CA ASN A 5 16.020 -5.813 0.522 1.00 0.00 C ATOM 76 C ASN A 5 14.535 -5.724 0.781 1.00 0.00 C ATOM 77 O ASN A 5 13.714 -6.285 0.044 1.00 0.00 O ATOM 78 CB ASN A 5 16.369 -7.161 -0.178 1.00 0.00 C ATOM 79 CG ASN A 5 15.802 -7.382 -1.584 1.00 0.00 C ATOM 80 OD1 ASN A 5 15.943 -6.563 -2.481 1.00 0.00 O ATOM 81 ND2 ASN A 5 15.125 -8.473 -1.825 1.00 0.00 N ATOM 0 HA ASN A 5 16.285 -4.979 -0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 5 17.455 -7.243 -0.234 1.00 0.00 H new ATOM 0 HB3 ASN A 5 16.021 -7.974 0.459 1.00 0.00 H new ATOM 0 HD21 ASN A 5 14.724 -8.631 -2.750 1.00 0.00 H new ATOM 0 HD22 ASN A 5 14.997 -9.167 -1.089 1.00 0.00 H new ATOM 88 N GLY A 6 14.154 -5.010 1.824 1.00 0.00 N ATOM 89 CA GLY A 6 12.744 -4.823 2.156 1.00 0.00 C ATOM 90 C GLY A 6 12.461 -3.389 2.534 1.00 0.00 C ATOM 91 O GLY A 6 12.053 -3.077 3.656 1.00 0.00 O ATOM 0 H GLY A 6 14.801 -4.546 2.462 1.00 0.00 H new ATOM 0 HA2 GLY A 6 12.126 -5.107 1.304 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.471 -5.481 2.981 1.00 0.00 H new ATOM 95 N VAL A 7 12.663 -2.489 1.589 1.00 0.00 N ATOM 96 CA VAL A 7 12.450 -1.063 1.821 1.00 0.00 C ATOM 97 C VAL A 7 12.324 -0.313 0.515 1.00 0.00 C ATOM 98 O VAL A 7 11.299 0.297 0.209 1.00 0.00 O ATOM 99 CB VAL A 7 13.632 -0.478 2.691 1.00 0.00 C ATOM 100 CG1 VAL A 7 13.890 1.050 2.562 1.00 0.00 C ATOM 101 CG2 VAL A 7 13.487 -0.740 4.209 1.00 0.00 C ATOM 0 H VAL A 7 12.976 -2.718 0.646 1.00 0.00 H new ATOM 0 HA VAL A 7 11.515 -0.936 2.366 1.00 0.00 H new ATOM 0 HB VAL A 7 14.469 -1.027 2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 7 14.723 1.334 3.205 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.131 1.292 1.527 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.997 1.597 2.864 1.00 0.00 H new ATOM 0 HG21 VAL A 7 14.338 -0.307 4.736 1.00 0.00 H new ATOM 0 HG22 VAL A 7 12.566 -0.283 4.571 1.00 0.00 H new ATOM 0 HG23 VAL A 7 13.455 -1.814 4.391 1.00 0.00 H new ATOM 111 N HIS A 8 13.387 -0.338 -0.264 1.00 0.00 N ATOM 112 CA HIS A 8 13.515 0.299 -1.572 1.00 0.00 C ATOM 113 C HIS A 8 12.582 1.475 -1.769 1.00 0.00 C ATOM 114 O HIS A 8 11.782 1.522 -2.705 1.00 0.00 O ATOM 115 CB HIS A 8 13.236 -0.782 -2.628 1.00 0.00 C ATOM 116 CG HIS A 8 11.938 -1.523 -2.537 1.00 0.00 C ATOM 117 ND1 HIS A 8 10.707 -1.018 -2.130 1.00 0.00 N ATOM 118 CD2 HIS A 8 11.835 -2.871 -2.889 1.00 0.00 C ATOM 119 CE1 HIS A 8 9.944 -2.121 -2.257 1.00 0.00 C ATOM 120 NE2 HIS A 8 10.534 -3.262 -2.703 1.00 0.00 N ATOM 0 H HIS A 8 14.237 -0.831 0.009 1.00 0.00 H new ATOM 0 HA HIS A 8 14.520 0.711 -1.661 1.00 0.00 H new ATOM 0 HB2 HIS A 8 13.286 -0.313 -3.610 1.00 0.00 H new ATOM 0 HB3 HIS A 8 14.044 -1.513 -2.582 1.00 0.00 H new ATOM 0 HD1 HIS A 8 10.454 -0.079 -1.823 1.00 0.00 H new ATOM 0 HD2 HIS A 8 12.640 -3.496 -3.246 1.00 0.00 H new ATOM 0 HE1 HIS A 8 8.893 -2.100 -2.011 1.00 0.00 H new ATOM 129 N CYS A 9 12.698 2.448 -0.881 1.00 0.00 N ATOM 130 CA CYS A 9 11.970 3.707 -1.008 1.00 0.00 C ATOM 131 C CYS A 9 12.078 4.247 -2.415 1.00 0.00 C ATOM 132 O CYS A 9 13.071 4.878 -2.794 1.00 0.00 O ATOM 133 CB CYS A 9 12.510 4.696 0.043 1.00 0.00 C ATOM 134 SG CYS A 9 12.192 4.092 1.716 1.00 0.00 S ATOM 0 H CYS A 9 13.294 2.392 -0.055 1.00 0.00 H new ATOM 0 HA CYS A 9 10.908 3.549 -0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.581 4.837 -0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 9 12.040 5.670 -0.092 1.00 0.00 H new ATOM 139 N THR A 10 11.058 4.008 -3.218 1.00 0.00 N ATOM 140 CA THR A 10 11.096 4.346 -4.638 1.00 0.00 C ATOM 141 C THR A 10 9.750 4.136 -5.288 1.00 0.00 C ATOM 142 O THR A 10 9.642 3.839 -6.483 1.00 0.00 O ATOM 143 CB THR A 10 12.198 3.500 -5.366 1.00 0.00 C ATOM 144 OG1 THR A 10 12.321 3.893 -6.727 1.00 0.00 O ATOM 145 CG2 THR A 10 11.959 1.974 -5.433 1.00 0.00 C ATOM 0 H THR A 10 10.185 3.578 -2.913 1.00 0.00 H new ATOM 0 HA THR A 10 11.346 5.403 -4.728 1.00 0.00 H new ATOM 0 HB THR A 10 13.078 3.696 -4.753 1.00 0.00 H new ATOM 0 HG1 THR A 10 11.432 3.932 -7.138 1.00 0.00 H new ATOM 0 HG21 THR A 10 12.787 1.499 -5.959 1.00 0.00 H new ATOM 0 HG22 THR A 10 11.892 1.571 -4.422 1.00 0.00 H new ATOM 0 HG23 THR A 10 11.029 1.774 -5.965 1.00 0.00 H new ATOM 153 N LYS A 11 8.692 4.275 -4.510 1.00 0.00 N ATOM 154 CA LYS A 11 7.342 3.989 -4.990 1.00 0.00 C ATOM 155 C LYS A 11 6.327 4.882 -4.317 1.00 0.00 C ATOM 156 O LYS A 11 5.289 4.435 -3.821 1.00 0.00 O ATOM 157 CB LYS A 11 7.013 2.491 -4.745 1.00 0.00 C ATOM 158 CG LYS A 11 8.069 1.524 -5.337 1.00 0.00 C ATOM 159 CD LYS A 11 7.574 0.094 -5.572 1.00 0.00 C ATOM 160 CE LYS A 11 6.985 -0.012 -6.985 1.00 0.00 C ATOM 161 NZ LYS A 11 8.046 -0.401 -7.930 1.00 0.00 N ATOM 0 H LYS A 11 8.737 4.585 -3.539 1.00 0.00 H new ATOM 0 HA LYS A 11 7.296 4.193 -6.060 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.931 2.315 -3.672 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.040 2.265 -5.180 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.422 1.931 -6.284 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.927 1.490 -4.665 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.396 -0.612 -5.454 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.820 -0.169 -4.830 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.181 -0.748 -7.001 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.550 0.942 -7.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.648 -0.473 -8.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.799 0.316 -7.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.441 -1.321 -7.649 1.00 0.00 H new ATOM 175 N SER A 12 6.610 6.172 -4.300 1.00 0.00 N ATOM 176 CA SER A 12 5.696 7.153 -3.721 1.00 0.00 C ATOM 177 C SER A 12 5.509 6.909 -2.242 1.00 0.00 C ATOM 178 O SER A 12 4.412 7.038 -1.692 1.00 0.00 O ATOM 179 CB SER A 12 4.343 7.156 -4.475 1.00 0.00 C ATOM 180 OG SER A 12 3.683 8.426 -4.430 1.00 0.00 O ATOM 0 H SER A 12 7.468 6.571 -4.681 1.00 0.00 H new ATOM 0 HA SER A 12 6.138 8.143 -3.835 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.512 6.877 -5.515 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.690 6.397 -4.043 1.00 0.00 H new ATOM 0 HG SER A 12 2.837 8.373 -4.921 1.00 0.00 H new ATOM 186 N GLY A 13 6.592 6.561 -1.573 1.00 0.00 N ATOM 187 CA GLY A 13 6.547 6.186 -0.162 1.00 0.00 C ATOM 188 C GLY A 13 7.226 4.857 0.064 1.00 0.00 C ATOM 189 O GLY A 13 7.403 4.051 -0.856 1.00 0.00 O ATOM 0 H GLY A 13 7.525 6.529 -1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.034 6.954 0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.511 6.131 0.171 1.00 0.00 H new ATOM 193 N CYS A 14 7.632 4.607 1.296 1.00 0.00 N ATOM 194 CA CYS A 14 8.382 3.395 1.624 1.00 0.00 C ATOM 195 C CYS A 14 7.440 2.252 1.925 1.00 0.00 C ATOM 196 O CYS A 14 6.789 1.713 1.011 1.00 0.00 O ATOM 197 CB CYS A 14 9.356 3.724 2.774 1.00 0.00 C ATOM 198 SG CYS A 14 10.485 5.050 2.294 1.00 0.00 S ATOM 0 H CYS A 14 7.458 5.223 2.090 1.00 0.00 H new ATOM 0 HA CYS A 14 8.977 3.058 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 14 8.794 4.021 3.660 1.00 0.00 H new ATOM 0 HB3 CYS A 14 9.925 2.834 3.041 1.00 0.00 H new ATOM 203 N SER A 15 7.313 1.862 3.177 1.00 0.00 N ATOM 204 CA SER A 15 6.526 0.689 3.557 1.00 0.00 C ATOM 205 C SER A 15 6.765 0.320 5.003 1.00 0.00 C ATOM 206 O SER A 15 5.839 0.038 5.768 1.00 0.00 O ATOM 207 CB SER A 15 6.815 -0.511 2.618 1.00 0.00 C ATOM 208 OG SER A 15 5.651 -0.960 1.916 1.00 0.00 O ATOM 0 H SER A 15 7.748 2.343 3.964 1.00 0.00 H new ATOM 0 HA SER A 15 5.473 0.947 3.448 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.581 -0.226 1.897 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.221 -1.336 3.204 1.00 0.00 H new ATOM 0 HG SER A 15 5.888 -1.715 1.338 1.00 0.00 H new ATOM 214 N VAL A 16 8.027 0.306 5.392 1.00 0.00 N ATOM 215 CA VAL A 16 8.433 -0.148 6.719 1.00 0.00 C ATOM 216 C VAL A 16 8.221 0.927 7.760 1.00 0.00 C ATOM 217 O VAL A 16 8.930 1.936 7.815 1.00 0.00 O ATOM 218 CB VAL A 16 9.946 -0.604 6.686 1.00 0.00 C ATOM 219 CG1 VAL A 16 10.743 -0.230 7.958 1.00 0.00 C ATOM 220 CG2 VAL A 16 10.203 -2.122 6.472 1.00 0.00 C ATOM 0 H VAL A 16 8.802 0.608 4.801 1.00 0.00 H new ATOM 0 HA VAL A 16 7.809 -0.997 6.998 1.00 0.00 H new ATOM 0 HB VAL A 16 10.289 -0.051 5.812 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.771 -0.577 7.858 1.00 0.00 H new ATOM 0 HG12 VAL A 16 10.736 0.852 8.087 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.284 -0.702 8.827 1.00 0.00 H new ATOM 0 HG21 VAL A 16 11.276 -2.312 6.468 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.737 -2.687 7.279 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.776 -2.432 5.518 1.00 0.00 H new ATOM 230 N ASN A 17 7.238 0.716 8.614 1.00 0.00 N ATOM 231 CA ASN A 17 6.973 1.593 9.749 1.00 0.00 C ATOM 232 C ASN A 17 8.098 1.536 10.755 1.00 0.00 C ATOM 233 O ASN A 17 8.543 0.464 11.177 1.00 0.00 O ATOM 234 CB ASN A 17 5.612 1.177 10.404 1.00 0.00 C ATOM 235 CG ASN A 17 4.781 0.034 9.772 1.00 0.00 C ATOM 236 OD1 ASN A 17 4.353 0.098 8.629 1.00 0.00 O ATOM 237 ND2 ASN A 17 4.506 -1.015 10.498 1.00 0.00 N ATOM 0 H ASN A 17 6.594 -0.072 8.543 1.00 0.00 H new ATOM 0 HA ASN A 17 6.907 2.624 9.400 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.818 0.898 11.437 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.979 2.064 10.433 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.940 -1.770 10.110 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.857 -1.080 11.453 1.00 0.00 H new ATOM 244 N TRP A 18 8.587 2.698 11.147 1.00 0.00 N ATOM 245 CA TRP A 18 9.740 2.790 12.040 1.00 0.00 C ATOM 246 C TRP A 18 9.306 2.928 13.480 1.00 0.00 C ATOM 247 O TRP A 18 9.910 2.364 14.399 1.00 0.00 O ATOM 248 CB TRP A 18 10.603 4.015 11.628 1.00 0.00 C ATOM 249 CG TRP A 18 11.252 3.903 10.245 1.00 0.00 C ATOM 250 CD1 TRP A 18 11.068 4.802 9.174 1.00 0.00 C ATOM 251 CD2 TRP A 18 12.042 2.886 9.753 1.00 0.00 C ATOM 252 NE1 TRP A 18 11.727 4.363 8.009 1.00 0.00 N ATOM 253 CE2 TRP A 18 12.324 3.173 8.395 1.00 0.00 C ATOM 254 CE3 TRP A 18 12.541 1.705 10.361 1.00 0.00 C ATOM 255 CZ2 TRP A 18 13.106 2.277 7.632 1.00 0.00 C ATOM 256 CZ3 TRP A 18 13.299 0.829 9.583 1.00 0.00 C ATOM 257 CH2 TRP A 18 13.609 1.129 8.249 1.00 0.00 C ATOM 0 H TRP A 18 8.205 3.600 10.862 1.00 0.00 H new ATOM 0 HA TRP A 18 10.324 1.874 11.953 1.00 0.00 H new ATOM 0 HB2 TRP A 18 9.977 4.907 11.650 1.00 0.00 H new ATOM 0 HB3 TRP A 18 11.387 4.157 12.372 1.00 0.00 H new ATOM 0 HD1 TRP A 18 10.493 5.714 9.239 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.758 4.815 7.095 1.00 0.00 H new ATOM 0 HE3 TRP A 18 12.339 1.489 11.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 13.311 2.476 6.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 13.653 -0.095 10.016 1.00 0.00 H new ATOM 0 HH2 TRP A 18 14.247 0.462 7.689 1.00 0.00 H new ATOM 268 N GLY A 19 8.256 3.695 13.705 1.00 0.00 N ATOM 269 CA GLY A 19 7.665 3.821 15.036 1.00 0.00 C ATOM 270 C GLY A 19 7.057 2.509 15.477 1.00 0.00 C ATOM 271 O GLY A 19 7.174 2.080 16.628 1.00 0.00 O ATOM 0 H GLY A 19 7.789 4.245 12.984 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.428 4.132 15.750 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.900 4.597 15.028 1.00 0.00 H new ATOM 275 N GLU A 20 6.378 1.854 14.552 1.00 0.00 N ATOM 276 CA GLU A 20 5.831 0.521 14.787 1.00 0.00 C ATOM 277 C GLU A 20 6.934 -0.490 14.983 1.00 0.00 C ATOM 278 O GLU A 20 6.759 -1.523 15.642 1.00 0.00 O ATOM 279 CB GLU A 20 4.925 0.142 13.582 1.00 0.00 C ATOM 280 CG GLU A 20 3.434 0.615 13.628 1.00 0.00 C ATOM 281 CD GLU A 20 3.093 1.997 13.065 1.00 0.00 C ATOM 282 OE1 GLU A 20 3.677 3.017 13.406 1.00 0.00 O ATOM 283 OE2 GLU A 20 2.082 1.983 12.153 1.00 0.00 O ATOM 0 H GLU A 20 6.189 2.225 13.621 1.00 0.00 H new ATOM 0 HA GLU A 20 5.238 0.522 15.702 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.380 0.547 12.678 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.932 -0.944 13.483 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.835 -0.120 13.090 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.109 0.591 14.668 1.00 0.00 H new ATOM 291 N ALA A 21 8.092 -0.225 14.407 1.00 0.00 N ATOM 292 CA ALA A 21 9.267 -1.068 14.616 1.00 0.00 C ATOM 293 C ALA A 21 9.805 -0.920 16.018 1.00 0.00 C ATOM 294 O ALA A 21 10.477 -1.815 16.550 1.00 0.00 O ATOM 295 CB ALA A 21 10.301 -0.699 13.539 1.00 0.00 C ATOM 0 H ALA A 21 8.250 0.570 13.787 1.00 0.00 H new ATOM 0 HA ALA A 21 9.008 -2.122 14.517 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.193 -1.312 13.666 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.877 -0.877 12.551 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.567 0.354 13.635 1.00 0.00 H new ATOM 301 N PHE A 22 9.550 0.214 16.642 1.00 0.00 N ATOM 302 CA PHE A 22 9.894 0.410 18.050 1.00 0.00 C ATOM 303 C PHE A 22 8.908 -0.318 18.936 1.00 0.00 C ATOM 304 O PHE A 22 9.230 -0.747 20.046 1.00 0.00 O ATOM 305 CB PHE A 22 9.884 1.927 18.403 1.00 0.00 C ATOM 306 CG PHE A 22 10.911 2.395 19.446 1.00 0.00 C ATOM 307 CD1 PHE A 22 12.242 2.622 19.087 1.00 0.00 C ATOM 308 CD2 PHE A 22 10.496 2.657 20.757 1.00 0.00 C ATOM 309 CE1 PHE A 22 13.147 3.103 20.029 1.00 0.00 C ATOM 310 CE2 PHE A 22 11.402 3.135 21.698 1.00 0.00 C ATOM 311 CZ PHE A 22 12.728 3.356 21.334 1.00 0.00 C ATOM 0 H PHE A 22 9.105 1.019 16.201 1.00 0.00 H new ATOM 0 HA PHE A 22 10.894 0.009 18.218 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.048 2.492 17.485 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.889 2.187 18.764 1.00 0.00 H new ATOM 0 HD1 PHE A 22 12.569 2.424 18.077 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.467 2.487 21.039 1.00 0.00 H new ATOM 0 HE1 PHE A 22 14.175 3.280 19.748 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.078 3.334 22.709 1.00 0.00 H new ATOM 0 HZ PHE A 22 13.433 3.724 22.065 1.00 0.00 H new ATOM 321 N SER A 23 7.687 -0.447 18.454 1.00 0.00 N ATOM 322 CA SER A 23 6.674 -1.260 19.121 1.00 0.00 C ATOM 323 C SER A 23 6.922 -2.730 18.865 1.00 0.00 C ATOM 324 O SER A 23 6.583 -3.598 19.675 1.00 0.00 O ATOM 325 CB SER A 23 5.248 -0.834 18.691 1.00 0.00 C ATOM 326 OG SER A 23 4.281 -1.877 18.859 1.00 0.00 O ATOM 0 H SER A 23 7.366 0.002 17.597 1.00 0.00 H new ATOM 0 HA SER A 23 6.749 -1.093 20.196 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.943 0.035 19.274 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.266 -0.527 17.645 1.00 0.00 H new ATOM 0 HG SER A 23 3.400 -1.555 18.575 1.00 0.00 H new ATOM 332 N ALA A 24 7.533 -3.029 17.735 1.00 0.00 N ATOM 333 CA ALA A 24 7.940 -4.395 17.405 1.00 0.00 C ATOM 334 C ALA A 24 9.269 -4.749 18.029 1.00 0.00 C ATOM 335 O ALA A 24 9.576 -5.928 18.265 1.00 0.00 O ATOM 336 CB ALA A 24 7.956 -4.512 15.870 1.00 0.00 C ATOM 0 H ALA A 24 7.764 -2.341 17.018 1.00 0.00 H new ATOM 0 HA ALA A 24 7.233 -5.114 17.819 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.256 -5.520 15.585 1.00 0.00 H new ATOM 0 HB2 ALA A 24 6.960 -4.306 15.479 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.664 -3.793 15.458 1.00 0.00 H new ATOM 342 N GLY A 25 10.080 -3.753 18.327 1.00 0.00 N ATOM 343 CA GLY A 25 11.343 -3.977 19.036 1.00 0.00 C ATOM 344 C GLY A 25 11.069 -4.066 20.523 1.00 0.00 C ATOM 345 O GLY A 25 11.566 -4.934 21.244 1.00 0.00 O ATOM 0 H GLY A 25 9.895 -2.778 18.093 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.813 -4.896 18.685 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.039 -3.164 18.830 1.00 0.00 H new ATOM 349 N VAL A 26 10.239 -3.141 20.985 1.00 0.00 N ATOM 350 CA VAL A 26 9.736 -3.175 22.354 1.00 0.00 C ATOM 351 C VAL A 26 9.064 -4.501 22.636 1.00 0.00 C ATOM 352 O VAL A 26 9.116 -5.048 23.741 1.00 0.00 O ATOM 353 CB VAL A 26 8.730 -1.980 22.591 1.00 0.00 C ATOM 354 CG1 VAL A 26 7.731 -2.142 23.771 1.00 0.00 C ATOM 355 CG2 VAL A 26 9.420 -0.615 22.827 1.00 0.00 C ATOM 0 H VAL A 26 9.898 -2.355 20.431 1.00 0.00 H new ATOM 0 HA VAL A 26 10.575 -3.065 23.041 1.00 0.00 H new ATOM 0 HB VAL A 26 8.185 -2.007 21.647 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.094 -1.259 23.833 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.113 -3.024 23.606 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.284 -2.256 24.703 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.663 0.154 22.981 1.00 0.00 H new ATOM 0 HG22 VAL A 26 10.059 -0.678 23.708 1.00 0.00 H new ATOM 0 HG23 VAL A 26 10.025 -0.358 21.958 1.00 0.00 H new ATOM 365 N HIS A 27 8.406 -5.030 21.618 1.00 0.00 N ATOM 366 CA HIS A 27 7.798 -6.356 21.682 1.00 0.00 C ATOM 367 C HIS A 27 8.857 -7.433 21.724 1.00 0.00 C ATOM 368 O HIS A 27 8.720 -8.459 22.395 1.00 0.00 O ATOM 369 CB HIS A 27 6.938 -6.502 20.416 1.00 0.00 C ATOM 370 CG HIS A 27 5.614 -7.153 20.687 1.00 0.00 C ATOM 371 ND1 HIS A 27 5.203 -8.395 20.208 1.00 0.00 N ATOM 372 CD2 HIS A 27 4.632 -6.560 21.469 1.00 0.00 C ATOM 373 CE1 HIS A 27 3.972 -8.455 20.751 1.00 0.00 C ATOM 374 NE2 HIS A 27 3.556 -7.408 21.515 1.00 0.00 N ATOM 0 H HIS A 27 8.276 -4.556 20.724 1.00 0.00 H new ATOM 0 HA HIS A 27 7.198 -6.464 22.585 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.771 -5.517 19.979 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.483 -7.090 19.677 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.703 -5.599 21.956 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.333 -9.310 20.585 1.00 0.00 H new ATOM 0 HE2 HIS A 27 2.667 -7.285 22.000 1.00 0.00 H new ATOM 383 N ARG A 28 9.933 -7.212 20.992 1.00 0.00 N ATOM 384 CA ARG A 28 11.085 -8.109 21.018 1.00 0.00 C ATOM 385 C ARG A 28 11.567 -8.325 22.434 1.00 0.00 C ATOM 386 O ARG A 28 11.618 -9.447 22.946 1.00 0.00 O ATOM 387 CB ARG A 28 12.206 -7.514 20.124 1.00 0.00 C ATOM 388 CG ARG A 28 12.881 -8.521 19.155 1.00 0.00 C ATOM 389 CD ARG A 28 13.444 -7.841 17.900 1.00 0.00 C ATOM 390 NE ARG A 28 14.785 -8.415 17.618 1.00 0.00 N ATOM 391 CZ ARG A 28 15.028 -9.451 16.827 1.00 0.00 C ATOM 392 NH1 ARG A 28 14.112 -10.116 16.186 1.00 0.00 N ATOM 393 NH2 ARG A 28 16.253 -9.817 16.688 1.00 0.00 N ATOM 0 H ARG A 28 10.038 -6.414 20.366 1.00 0.00 H new ATOM 0 HA ARG A 28 10.797 -9.085 20.626 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.786 -6.696 19.538 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.973 -7.084 20.768 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.686 -9.038 19.677 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.155 -9.278 18.859 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.778 -7.999 17.052 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.517 -6.764 18.052 1.00 0.00 H new ATOM 0 HE ARG A 28 15.586 -7.975 18.071 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.132 -9.849 16.275 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.374 -10.904 15.594 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.994 -9.315 17.177 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.484 -10.609 16.089 1.00 0.00 H new ATOM 407 N LEU A 29 11.919 -7.235 23.092 1.00 0.00 N ATOM 408 CA LEU A 29 12.308 -7.262 24.498 1.00 0.00 C ATOM 409 C LEU A 29 11.174 -7.744 25.372 1.00 0.00 C ATOM 410 O LEU A 29 11.380 -8.397 26.402 1.00 0.00 O ATOM 411 CB LEU A 29 12.800 -5.858 24.952 1.00 0.00 C ATOM 412 CG LEU A 29 11.980 -4.610 24.525 1.00 0.00 C ATOM 413 CD1 LEU A 29 10.993 -4.148 25.609 1.00 0.00 C ATOM 414 CD2 LEU A 29 12.927 -3.456 24.163 1.00 0.00 C ATOM 0 H LEU A 29 11.945 -6.306 22.671 1.00 0.00 H new ATOM 0 HA LEU A 29 13.131 -7.969 24.607 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.854 -5.862 26.041 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.817 -5.728 24.583 1.00 0.00 H new ATOM 0 HG LEU A 29 11.392 -4.900 23.654 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.448 -3.273 25.256 1.00 0.00 H new ATOM 0 HD12 LEU A 29 10.289 -4.951 25.826 1.00 0.00 H new ATOM 0 HD13 LEU A 29 11.542 -3.892 26.515 1.00 0.00 H new ATOM 0 HD21 LEU A 29 12.343 -2.586 23.865 1.00 0.00 H new ATOM 0 HD22 LEU A 29 13.539 -3.203 25.028 1.00 0.00 H new ATOM 0 HD23 LEU A 29 13.572 -3.760 23.338 1.00 0.00 H new