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= -0.031 X(o=-0.031,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -1.63 K(o=-1.6,f=-0.85) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 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 -67:sc= 0.582 USER MOD Single : A 17 ASN : amide:sc= -7.85! C(o=-7.8!,f=-9.7!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 74 N ASN A 5 11.636 -7.057 -0.039 1.00 0.00 N ATOM 75 CA ASN A 5 10.814 -7.127 1.165 1.00 0.00 C ATOM 76 C ASN A 5 9.864 -5.955 1.241 1.00 0.00 C ATOM 77 O ASN A 5 8.642 -6.097 1.152 1.00 0.00 O ATOM 78 CB ASN A 5 11.731 -7.174 2.422 1.00 0.00 C ATOM 79 CG ASN A 5 11.049 -7.439 3.768 1.00 0.00 C ATOM 80 OD1 ASN A 5 11.305 -6.787 4.769 1.00 0.00 O ATOM 81 ND2 ASN A 5 10.146 -8.380 3.841 1.00 0.00 N ATOM 0 HA ASN A 5 10.214 -8.036 1.127 1.00 0.00 H new ATOM 0 HB2 ASN A 5 12.483 -7.947 2.265 1.00 0.00 H new ATOM 0 HB3 ASN A 5 12.261 -6.224 2.491 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.668 -8.560 4.724 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.919 -8.934 3.015 1.00 0.00 H new ATOM 88 N GLY A 6 10.421 -4.769 1.406 1.00 0.00 N ATOM 89 CA GLY A 6 9.628 -3.546 1.485 1.00 0.00 C ATOM 90 C GLY A 6 10.390 -2.451 2.192 1.00 0.00 C ATOM 91 O GLY A 6 9.892 -1.793 3.109 1.00 0.00 O ATOM 0 H GLY A 6 11.427 -4.622 1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.360 -3.217 0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.697 -3.746 2.015 1.00 0.00 H new ATOM 95 N VAL A 7 11.619 -2.231 1.761 1.00 0.00 N ATOM 96 CA VAL A 7 12.441 -1.144 2.284 1.00 0.00 C ATOM 97 C VAL A 7 13.308 -0.552 1.199 1.00 0.00 C ATOM 98 O VAL A 7 14.539 -0.529 1.285 1.00 0.00 O ATOM 99 CB VAL A 7 13.322 -1.669 3.486 1.00 0.00 C ATOM 100 CG1 VAL A 7 13.878 -0.590 4.456 1.00 0.00 C ATOM 101 CG2 VAL A 7 12.600 -2.697 4.391 1.00 0.00 C ATOM 0 H VAL A 7 12.077 -2.794 1.044 1.00 0.00 H new ATOM 0 HA VAL A 7 11.785 -0.354 2.649 1.00 0.00 H new ATOM 0 HB VAL A 7 14.146 -2.118 2.932 1.00 0.00 H new ATOM 0 HG11 VAL A 7 14.465 -1.072 5.238 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.510 0.105 3.903 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.049 -0.046 4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 7 13.269 -3.010 5.192 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.708 -2.241 4.820 1.00 0.00 H new ATOM 0 HG23 VAL A 7 12.313 -3.566 3.798 1.00 0.00 H new ATOM 111 N HIS A 8 12.669 -0.049 0.160 1.00 0.00 N ATOM 112 CA HIS A 8 13.368 0.555 -0.972 1.00 0.00 C ATOM 113 C HIS A 8 12.506 1.623 -1.615 1.00 0.00 C ATOM 114 O HIS A 8 11.860 1.459 -2.652 1.00 0.00 O ATOM 115 CB HIS A 8 13.695 -0.599 -1.935 1.00 0.00 C ATOM 116 CG HIS A 8 12.567 -1.121 -2.773 1.00 0.00 C ATOM 117 ND1 HIS A 8 12.670 -1.530 -4.105 1.00 0.00 N ATOM 118 CD2 HIS A 8 11.268 -1.255 -2.304 1.00 0.00 C ATOM 119 CE1 HIS A 8 11.391 -1.880 -4.338 1.00 0.00 C ATOM 120 NE2 HIS A 8 10.495 -1.749 -3.323 1.00 0.00 N ATOM 0 H HIS A 8 11.653 -0.045 0.071 1.00 0.00 H new ATOM 0 HA HIS A 8 14.285 1.060 -0.669 1.00 0.00 H new ATOM 0 HB2 HIS A 8 14.490 -0.269 -2.603 1.00 0.00 H new ATOM 0 HB3 HIS A 8 14.095 -1.427 -1.349 1.00 0.00 H new ATOM 0 HD2 HIS A 8 10.925 -1.012 -1.309 1.00 0.00 H new ATOM 0 HE1 HIS A 8 11.085 -2.254 -5.304 1.00 0.00 H new ATOM 0 HE2 HIS A 8 9.498 -1.964 -3.321 1.00 0.00 H new ATOM 129 N CYS A 9 12.475 2.778 -0.960 1.00 0.00 N ATOM 130 CA CYS A 9 11.710 3.937 -1.409 1.00 0.00 C ATOM 131 C CYS A 9 11.875 4.173 -2.893 1.00 0.00 C ATOM 132 O CYS A 9 12.876 4.724 -3.360 1.00 0.00 O ATOM 133 CB CYS A 9 12.146 5.161 -0.576 1.00 0.00 C ATOM 134 SG CYS A 9 11.046 5.406 0.835 1.00 0.00 S ATOM 0 H CYS A 9 12.986 2.939 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 9 10.646 3.757 -1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.168 5.021 -0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 9 12.143 6.052 -1.203 1.00 0.00 H new ATOM 139 N THR A 10 10.881 3.761 -3.656 1.00 0.00 N ATOM 140 CA THR A 10 10.949 3.815 -5.114 1.00 0.00 C ATOM 141 C THR A 10 9.783 4.585 -5.687 1.00 0.00 C ATOM 142 O THR A 10 9.935 5.434 -6.572 1.00 0.00 O ATOM 143 CB THR A 10 11.004 2.368 -5.712 1.00 0.00 C ATOM 144 OG1 THR A 10 11.970 2.295 -6.753 1.00 0.00 O ATOM 145 CG2 THR A 10 9.703 1.842 -6.357 1.00 0.00 C ATOM 0 H THR A 10 10.007 3.381 -3.292 1.00 0.00 H new ATOM 0 HA THR A 10 11.863 4.341 -5.391 1.00 0.00 H new ATOM 0 HB THR A 10 11.230 1.761 -4.835 1.00 0.00 H new ATOM 0 HG1 THR A 10 11.993 1.384 -7.115 1.00 0.00 H new ATOM 0 HG21 THR A 10 9.866 0.832 -6.734 1.00 0.00 H new ATOM 0 HG22 THR A 10 8.908 1.827 -5.612 1.00 0.00 H new ATOM 0 HG23 THR A 10 9.416 2.495 -7.181 1.00 0.00 H new ATOM 153 N LYS A 11 8.596 4.309 -5.183 1.00 0.00 N ATOM 154 CA LYS A 11 7.370 4.897 -5.719 1.00 0.00 C ATOM 155 C LYS A 11 6.969 6.107 -4.895 1.00 0.00 C ATOM 156 O LYS A 11 7.502 7.207 -5.051 1.00 0.00 O ATOM 157 CB LYS A 11 6.276 3.785 -5.794 1.00 0.00 C ATOM 158 CG LYS A 11 6.797 2.467 -6.416 1.00 0.00 C ATOM 159 CD LYS A 11 6.617 2.353 -7.932 1.00 0.00 C ATOM 160 CE LYS A 11 5.370 1.511 -8.232 1.00 0.00 C ATOM 161 NZ LYS A 11 5.194 1.399 -9.691 1.00 0.00 N ATOM 0 H LYS A 11 8.448 3.677 -4.397 1.00 0.00 H new ATOM 0 HA LYS A 11 7.518 5.270 -6.732 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.901 3.584 -4.791 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.434 4.150 -6.382 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.857 2.366 -6.182 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.285 1.631 -5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.515 3.344 -8.373 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.497 1.893 -8.381 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.472 0.520 -7.790 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.490 1.972 -7.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.349 0.828 -9.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.079 2.348 -10.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.030 0.941 -10.107 1.00 0.00 H new ATOM 175 N SER A 12 6.007 5.900 -4.016 1.00 0.00 N ATOM 176 CA SER A 12 5.476 6.966 -3.174 1.00 0.00 C ATOM 177 C SER A 12 5.500 6.568 -1.717 1.00 0.00 C ATOM 178 O SER A 12 4.525 6.729 -0.979 1.00 0.00 O ATOM 179 CB SER A 12 4.052 7.373 -3.630 1.00 0.00 C ATOM 180 OG SER A 12 3.942 7.512 -5.051 1.00 0.00 O ATOM 0 H SER A 12 5.569 4.992 -3.862 1.00 0.00 H new ATOM 0 HA SER A 12 6.119 7.839 -3.285 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.338 6.625 -3.287 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.779 8.315 -3.155 1.00 0.00 H new ATOM 0 HG SER A 12 3.025 7.768 -5.285 1.00 0.00 H new ATOM 186 N GLY A 13 6.625 6.031 -1.283 1.00 0.00 N ATOM 187 CA GLY A 13 6.826 5.687 0.121 1.00 0.00 C ATOM 188 C GLY A 13 7.617 4.407 0.259 1.00 0.00 C ATOM 189 O GLY A 13 7.694 3.584 -0.658 1.00 0.00 O ATOM 0 H GLY A 13 7.422 5.821 -1.884 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.350 6.498 0.626 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.860 5.576 0.614 1.00 0.00 H new ATOM 193 N CYS A 14 8.210 4.218 1.422 1.00 0.00 N ATOM 194 CA CYS A 14 8.993 3.021 1.713 1.00 0.00 C ATOM 195 C CYS A 14 8.093 1.862 2.076 1.00 0.00 C ATOM 196 O CYS A 14 8.167 0.769 1.510 1.00 0.00 O ATOM 197 CB CYS A 14 9.995 3.352 2.838 1.00 0.00 C ATOM 198 SG CYS A 14 11.562 3.940 2.156 1.00 0.00 S ATOM 0 H CYS A 14 8.166 4.884 2.193 1.00 0.00 H new ATOM 0 HA CYS A 14 9.548 2.713 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.572 4.112 3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.169 2.465 3.447 1.00 0.00 H new ATOM 203 N SER A 15 7.235 2.094 3.051 1.00 0.00 N ATOM 204 CA SER A 15 6.235 1.128 3.496 1.00 0.00 C ATOM 205 C SER A 15 6.838 0.128 4.457 1.00 0.00 C ATOM 206 O SER A 15 6.394 -1.020 4.576 1.00 0.00 O ATOM 207 CB SER A 15 5.542 0.447 2.287 1.00 0.00 C ATOM 208 OG SER A 15 6.049 -0.844 1.939 1.00 0.00 O ATOM 0 H SER A 15 7.209 2.973 3.568 1.00 0.00 H new ATOM 0 HA SER A 15 5.459 1.663 4.043 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.478 0.355 2.504 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.635 1.101 1.420 1.00 0.00 H new ATOM 0 HG SER A 15 6.963 -0.755 1.596 1.00 0.00 H new ATOM 214 N VAL A 16 7.856 0.554 5.183 1.00 0.00 N ATOM 215 CA VAL A 16 8.565 -0.328 6.107 1.00 0.00 C ATOM 216 C VAL A 16 7.706 -0.656 7.305 1.00 0.00 C ATOM 217 O VAL A 16 6.888 0.149 7.762 1.00 0.00 O ATOM 218 CB VAL A 16 9.922 0.345 6.556 1.00 0.00 C ATOM 219 CG1 VAL A 16 10.332 0.022 8.013 1.00 0.00 C ATOM 220 CG2 VAL A 16 11.173 0.016 5.695 1.00 0.00 C ATOM 0 H VAL A 16 8.215 1.508 5.154 1.00 0.00 H new ATOM 0 HA VAL A 16 8.790 -1.263 5.595 1.00 0.00 H new ATOM 0 HB VAL A 16 9.660 1.395 6.428 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.273 0.520 8.245 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.558 0.373 8.695 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.454 -1.055 8.126 1.00 0.00 H new ATOM 0 HG21 VAL A 16 12.041 0.535 6.101 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.353 -1.059 5.711 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.004 0.341 4.668 1.00 0.00 H new ATOM 230 N ASN A 17 7.884 -1.849 7.841 1.00 0.00 N ATOM 231 CA ASN A 17 7.083 -2.315 8.970 1.00 0.00 C ATOM 232 C ASN A 17 7.569 -1.707 10.264 1.00 0.00 C ATOM 233 O ASN A 17 8.671 -1.986 10.743 1.00 0.00 O ATOM 234 CB ASN A 17 7.131 -3.872 9.033 1.00 0.00 C ATOM 235 CG ASN A 17 5.973 -4.591 9.758 1.00 0.00 C ATOM 236 OD1 ASN A 17 5.847 -5.804 9.753 1.00 0.00 O ATOM 237 ND2 ASN A 17 5.089 -3.854 10.374 1.00 0.00 N ATOM 0 H ASN A 17 8.579 -2.520 7.514 1.00 0.00 H new ATOM 0 HA ASN A 17 6.050 -1.997 8.827 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.174 -4.249 8.011 1.00 0.00 H new ATOM 0 HB3 ASN A 17 8.063 -4.161 9.519 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.299 -4.293 10.847 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.188 -2.839 10.382 1.00 0.00 H new ATOM 244 N TRP A 18 6.750 -0.849 10.844 1.00 0.00 N ATOM 245 CA TRP A 18 7.128 -0.098 12.038 1.00 0.00 C ATOM 246 C TRP A 18 6.800 -0.865 13.297 1.00 0.00 C ATOM 247 O TRP A 18 7.422 -0.679 14.351 1.00 0.00 O ATOM 248 CB TRP A 18 6.374 1.261 12.041 1.00 0.00 C ATOM 249 CG TRP A 18 6.789 2.226 10.926 1.00 0.00 C ATOM 250 CD1 TRP A 18 5.911 2.909 10.060 1.00 0.00 C ATOM 251 CD2 TRP A 18 8.060 2.620 10.564 1.00 0.00 C ATOM 252 NE1 TRP A 18 6.610 3.730 9.154 1.00 0.00 N ATOM 253 CE2 TRP A 18 7.941 3.532 9.486 1.00 0.00 C ATOM 254 CE3 TRP A 18 9.336 2.267 11.074 1.00 0.00 C ATOM 255 CZ2 TRP A 18 9.101 4.085 8.899 1.00 0.00 C ATOM 256 CZ3 TRP A 18 10.465 2.842 10.491 1.00 0.00 C ATOM 257 CH2 TRP A 18 10.348 3.763 9.440 1.00 0.00 C ATOM 0 H TRP A 18 5.808 -0.650 10.507 1.00 0.00 H new ATOM 0 HA TRP A 18 8.205 0.068 12.018 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.305 1.068 11.956 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.535 1.748 13.003 1.00 0.00 H new ATOM 0 HD1 TRP A 18 4.836 2.814 10.088 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.226 4.330 8.424 1.00 0.00 H new ATOM 0 HE3 TRP A 18 9.431 1.570 11.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 9.025 4.745 8.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 11.446 2.573 10.855 1.00 0.00 H new ATOM 0 HH2 TRP A 18 11.236 4.231 9.042 1.00 0.00 H new ATOM 268 N GLY A 19 5.807 -1.732 13.223 1.00 0.00 N ATOM 269 CA GLY A 19 5.470 -2.614 14.338 1.00 0.00 C ATOM 270 C GLY A 19 6.417 -3.789 14.402 1.00 0.00 C ATOM 271 O GLY A 19 6.736 -4.314 15.472 1.00 0.00 O ATOM 0 H GLY A 19 5.214 -1.849 12.401 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.513 -2.056 15.274 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.447 -2.972 14.227 1.00 0.00 H new ATOM 275 N GLU A 20 6.888 -4.216 13.245 1.00 0.00 N ATOM 276 CA GLU A 20 7.872 -5.291 13.156 1.00 0.00 C ATOM 277 C GLU A 20 9.241 -4.812 13.577 1.00 0.00 C ATOM 278 O GLU A 20 10.055 -5.564 14.124 1.00 0.00 O ATOM 279 CB GLU A 20 7.885 -5.825 11.697 1.00 0.00 C ATOM 280 CG GLU A 20 7.436 -7.308 11.474 1.00 0.00 C ATOM 281 CD GLU A 20 8.227 -8.422 12.164 1.00 0.00 C ATOM 282 OE1 GLU A 20 9.098 -9.070 11.599 1.00 0.00 O ATOM 283 OE2 GLU A 20 7.870 -8.623 13.463 1.00 0.00 O ATOM 0 H GLU A 20 6.605 -3.833 12.343 1.00 0.00 H new ATOM 0 HA GLU A 20 7.598 -6.097 13.837 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.241 -5.183 11.097 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.897 -5.716 11.306 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.397 -7.392 11.794 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.456 -7.503 10.402 1.00 0.00 H new ATOM 291 N ALA A 21 9.523 -3.548 13.322 1.00 0.00 N ATOM 292 CA ALA A 21 10.772 -2.933 13.766 1.00 0.00 C ATOM 293 C ALA A 21 10.721 -2.573 15.231 1.00 0.00 C ATOM 294 O ALA A 21 11.758 -2.400 15.888 1.00 0.00 O ATOM 295 CB ALA A 21 11.035 -1.716 12.863 1.00 0.00 C ATOM 0 H ALA A 21 8.905 -2.920 12.808 1.00 0.00 H new ATOM 0 HA ALA A 21 11.600 -3.636 13.674 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.963 -1.231 13.167 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.119 -2.043 11.827 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.210 -1.010 12.954 1.00 0.00 H new ATOM 301 N PHE A 22 9.528 -2.426 15.776 1.00 0.00 N ATOM 302 CA PHE A 22 9.361 -2.221 17.214 1.00 0.00 C ATOM 303 C PHE A 22 9.538 -3.528 17.953 1.00 0.00 C ATOM 304 O PHE A 22 9.980 -3.566 19.104 1.00 0.00 O ATOM 305 CB PHE A 22 7.942 -1.655 17.516 1.00 0.00 C ATOM 306 CG PHE A 22 7.878 -0.233 18.093 1.00 0.00 C ATOM 307 CD1 PHE A 22 8.468 0.041 19.332 1.00 0.00 C ATOM 308 CD2 PHE A 22 7.204 0.783 17.411 1.00 0.00 C ATOM 309 CE1 PHE A 22 8.395 1.319 19.876 1.00 0.00 C ATOM 310 CE2 PHE A 22 7.128 2.061 17.960 1.00 0.00 C ATOM 311 CZ PHE A 22 7.724 2.329 19.191 1.00 0.00 C ATOM 0 H PHE A 22 8.655 -2.444 15.249 1.00 0.00 H new ATOM 0 HA PHE A 22 10.116 -1.509 17.548 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.364 -1.674 16.592 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.448 -2.329 18.216 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.982 -0.743 19.868 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.741 0.577 16.457 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.858 1.528 20.829 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.607 2.845 17.431 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.665 3.321 19.614 1.00 0.00 H new ATOM 321 N SER A 23 9.179 -4.613 17.294 1.00 0.00 N ATOM 322 CA SER A 23 9.427 -5.951 17.827 1.00 0.00 C ATOM 323 C SER A 23 10.874 -6.341 17.620 1.00 0.00 C ATOM 324 O SER A 23 11.450 -7.128 18.376 1.00 0.00 O ATOM 325 CB SER A 23 8.458 -6.988 17.209 1.00 0.00 C ATOM 326 OG SER A 23 8.805 -8.339 17.535 1.00 0.00 O ATOM 0 H SER A 23 8.713 -4.600 16.387 1.00 0.00 H new ATOM 0 HA SER A 23 9.235 -5.937 18.900 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.445 -6.784 17.557 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.452 -6.871 16.125 1.00 0.00 H new ATOM 0 HG SER A 23 8.161 -8.951 17.121 1.00 0.00 H new ATOM 332 N ALA A 24 11.487 -5.781 16.593 1.00 0.00 N ATOM 333 CA ALA A 24 12.916 -5.979 16.348 1.00 0.00 C ATOM 334 C ALA A 24 13.760 -5.013 17.145 1.00 0.00 C ATOM 335 O ALA A 24 14.948 -5.262 17.406 1.00 0.00 O ATOM 336 CB ALA A 24 13.144 -5.854 14.831 1.00 0.00 C ATOM 0 H ALA A 24 11.022 -5.183 15.910 1.00 0.00 H new ATOM 0 HA ALA A 24 13.227 -6.968 16.684 1.00 0.00 H new ATOM 0 HB1 ALA A 24 14.202 -5.996 14.609 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.559 -6.613 14.311 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.833 -4.864 14.497 1.00 0.00 H new ATOM 342 N GLY A 25 13.180 -3.905 17.561 1.00 0.00 N ATOM 343 CA GLY A 25 13.872 -2.961 18.444 1.00 0.00 C ATOM 344 C GLY A 25 13.723 -3.423 19.879 1.00 0.00 C ATOM 345 O GLY A 25 14.665 -3.448 20.673 1.00 0.00 O ATOM 0 H GLY A 25 12.232 -3.628 17.307 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.927 -2.900 18.176 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.455 -1.961 18.326 1.00 0.00 H new ATOM 349 N VAL A 26 12.499 -3.811 20.209 1.00 0.00 N ATOM 350 CA VAL A 26 12.211 -4.433 21.497 1.00 0.00 C ATOM 351 C VAL A 26 13.097 -5.640 21.713 1.00 0.00 C ATOM 352 O VAL A 26 13.586 -5.908 22.813 1.00 0.00 O ATOM 353 CB VAL A 26 10.686 -4.842 21.573 1.00 0.00 C ATOM 354 CG1 VAL A 26 10.318 -5.941 22.608 1.00 0.00 C ATOM 355 CG2 VAL A 26 9.734 -3.661 21.878 1.00 0.00 C ATOM 0 H VAL A 26 11.686 -3.706 19.602 1.00 0.00 H new ATOM 0 HA VAL A 26 12.419 -3.712 22.288 1.00 0.00 H new ATOM 0 HB VAL A 26 10.547 -5.231 20.565 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.246 -6.135 22.567 1.00 0.00 H new ATOM 0 HG12 VAL A 26 10.862 -6.856 22.376 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.587 -5.603 23.609 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.706 -4.022 21.914 1.00 0.00 H new ATOM 0 HG22 VAL A 26 9.998 -3.220 22.839 1.00 0.00 H new ATOM 0 HG23 VAL A 26 9.827 -2.908 21.096 1.00 0.00 H new ATOM 365 N HIS A 27 13.322 -6.382 20.643 1.00 0.00 N ATOM 366 CA HIS A 27 14.236 -7.521 20.666 1.00 0.00 C ATOM 367 C HIS A 27 15.665 -7.062 20.832 1.00 0.00 C ATOM 368 O HIS A 27 16.477 -7.687 21.520 1.00 0.00 O ATOM 369 CB HIS A 27 14.059 -8.247 19.322 1.00 0.00 C ATOM 370 CG HIS A 27 14.671 -9.617 19.323 1.00 0.00 C ATOM 371 ND1 HIS A 27 15.424 -10.173 18.291 1.00 0.00 N ATOM 372 CD2 HIS A 27 14.542 -10.496 20.389 1.00 0.00 C ATOM 373 CE1 HIS A 27 15.696 -11.377 18.829 1.00 0.00 C ATOM 374 NE2 HIS A 27 15.212 -11.649 20.071 1.00 0.00 N ATOM 0 H HIS A 27 12.882 -6.218 19.738 1.00 0.00 H new ATOM 0 HA HIS A 27 14.015 -8.180 21.506 1.00 0.00 H new ATOM 0 HB2 HIS A 27 12.996 -8.328 19.094 1.00 0.00 H new ATOM 0 HB3 HIS A 27 14.511 -7.651 18.529 1.00 0.00 H new ATOM 0 HD2 HIS A 27 14.008 -10.305 21.308 1.00 0.00 H new ATOM 0 HE1 HIS A 27 16.282 -12.106 18.290 1.00 0.00 H new ATOM 0 HE2 HIS A 27 15.320 -12.498 20.626 1.00 0.00 H new ATOM 383 N ARG A 28 15.997 -5.956 20.192 1.00 0.00 N ATOM 384 CA ARG A 28 17.332 -5.375 20.295 1.00 0.00 C ATOM 385 C ARG A 28 17.710 -5.137 21.738 1.00 0.00 C ATOM 386 O ARG A 28 18.778 -5.536 22.208 1.00 0.00 O ATOM 387 CB ARG A 28 17.372 -4.056 19.475 1.00 0.00 C ATOM 388 CG ARG A 28 18.643 -3.865 18.605 1.00 0.00 C ATOM 389 CD ARG A 28 19.569 -2.770 19.150 1.00 0.00 C ATOM 390 NE ARG A 28 20.812 -2.762 18.337 1.00 0.00 N ATOM 391 CZ ARG A 28 21.914 -3.447 18.610 1.00 0.00 C ATOM 392 NH1 ARG A 28 22.057 -4.228 19.640 1.00 0.00 N ATOM 393 NH2 ARG A 28 22.904 -3.327 17.797 1.00 0.00 N ATOM 0 H ARG A 28 15.359 -5.436 19.590 1.00 0.00 H new ATOM 0 HA ARG A 28 18.064 -6.072 19.886 1.00 0.00 H new ATOM 0 HB2 ARG A 28 16.497 -4.022 18.826 1.00 0.00 H new ATOM 0 HB3 ARG A 28 17.291 -3.215 20.163 1.00 0.00 H new ATOM 0 HG2 ARG A 28 19.190 -4.807 18.555 1.00 0.00 H new ATOM 0 HG3 ARG A 28 18.348 -3.613 17.587 1.00 0.00 H new ATOM 0 HD2 ARG A 28 19.077 -1.798 19.101 1.00 0.00 H new ATOM 0 HD3 ARG A 28 19.802 -2.957 20.198 1.00 0.00 H new ATOM 0 HE ARG A 28 20.818 -2.181 17.499 1.00 0.00 H new ATOM 0 HH11 ARG A 28 21.290 -4.344 20.302 1.00 0.00 H new ATOM 0 HH12 ARG A 28 22.936 -4.724 19.786 1.00 0.00 H new ATOM 0 HH21 ARG A 28 22.822 -2.722 16.980 1.00 0.00 H new ATOM 0 HH22 ARG A 28 23.771 -3.837 17.970 1.00 0.00 H new ATOM 407 N LEU A 29 16.823 -4.486 22.467 1.00 0.00 N ATOM 408 CA LEU A 29 17.053 -4.170 23.874 1.00 0.00 C ATOM 409 C LEU A 29 16.971 -5.406 24.738 1.00 0.00 C ATOM 410 O LEU A 29 17.631 -5.510 25.782 1.00 0.00 O ATOM 411 CB LEU A 29 16.046 -3.088 24.360 1.00 0.00 C ATOM 412 CG LEU A 29 15.631 -1.975 23.360 1.00 0.00 C ATOM 413 CD1 LEU A 29 15.083 -0.721 24.061 1.00 0.00 C ATOM 414 CD2 LEU A 29 16.824 -1.592 22.473 1.00 0.00 C ATOM 0 H LEU A 29 15.926 -4.161 22.108 1.00 0.00 H new ATOM 0 HA LEU A 29 18.063 -3.771 23.967 1.00 0.00 H new ATOM 0 HB2 LEU A 29 15.140 -3.598 24.686 1.00 0.00 H new ATOM 0 HB3 LEU A 29 16.474 -2.605 25.238 1.00 0.00 H new ATOM 0 HG LEU A 29 14.826 -2.383 22.749 1.00 0.00 H new ATOM 0 HD11 LEU A 29 14.809 0.023 23.313 1.00 0.00 H new ATOM 0 HD12 LEU A 29 14.204 -0.987 24.648 1.00 0.00 H new ATOM 0 HD13 LEU A 29 15.847 -0.309 24.720 1.00 0.00 H new ATOM 0 HD21 LEU A 29 16.523 -0.811 21.775 1.00 0.00 H new ATOM 0 HD22 LEU A 29 17.639 -1.226 23.097 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.159 -2.467 21.916 1.00 0.00 H new