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= -0.3 X(o=-0.3,f=-0.57) USER MOD Single : A 10 THR OG1 : rot 44:sc= 0.248 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= -4.28! K(o=-4.3!,f=-0.23) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.173 X(o=-0.17,f=-0.073) USER MOD ----------------------------------------------------------------- ATOM 74 N ASN A 5 18.838 -0.648 3.113 1.00 0.00 N ATOM 75 CA ASN A 5 19.170 -1.568 2.028 1.00 0.00 C ATOM 76 C ASN A 5 17.937 -2.070 1.312 1.00 0.00 C ATOM 77 O ASN A 5 17.647 -1.688 0.173 1.00 0.00 O ATOM 78 CB ASN A 5 19.994 -2.763 2.595 1.00 0.00 C ATOM 79 CG ASN A 5 21.186 -3.239 1.758 1.00 0.00 C ATOM 80 OD1 ASN A 5 22.341 -2.975 2.058 1.00 0.00 O ATOM 81 ND2 ASN A 5 20.960 -3.968 0.699 1.00 0.00 N ATOM 0 HA ASN A 5 19.766 -1.024 1.295 1.00 0.00 H new ATOM 0 HB2 ASN A 5 20.362 -2.484 3.582 1.00 0.00 H new ATOM 0 HB3 ASN A 5 19.318 -3.607 2.734 1.00 0.00 H new ATOM 0 HD21 ASN A 5 21.741 -4.307 0.137 1.00 0.00 H new ATOM 0 HD22 ASN A 5 20.003 -4.198 0.433 1.00 0.00 H new ATOM 88 N GLY A 6 17.196 -2.947 1.962 1.00 0.00 N ATOM 89 CA GLY A 6 16.057 -3.619 1.352 1.00 0.00 C ATOM 90 C GLY A 6 14.777 -2.820 1.371 1.00 0.00 C ATOM 91 O GLY A 6 13.796 -3.181 0.699 1.00 0.00 O ATOM 0 H GLY A 6 17.365 -3.217 2.931 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.304 -3.861 0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 6 15.889 -4.564 1.869 1.00 0.00 H new ATOM 95 N VAL A 7 14.728 -1.743 2.131 1.00 0.00 N ATOM 96 CA VAL A 7 13.500 -0.970 2.313 1.00 0.00 C ATOM 97 C VAL A 7 12.852 -0.618 0.992 1.00 0.00 C ATOM 98 O VAL A 7 11.625 -0.625 0.851 1.00 0.00 O ATOM 99 CB VAL A 7 13.808 0.342 3.141 1.00 0.00 C ATOM 100 CG1 VAL A 7 12.557 1.202 3.439 1.00 0.00 C ATOM 101 CG2 VAL A 7 14.504 0.138 4.516 1.00 0.00 C ATOM 0 H VAL A 7 15.531 -1.375 2.641 1.00 0.00 H new ATOM 0 HA VAL A 7 12.794 -1.591 2.865 1.00 0.00 H new ATOM 0 HB VAL A 7 14.494 0.842 2.457 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.849 2.084 4.010 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.097 1.513 2.501 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.842 0.616 4.017 1.00 0.00 H new ATOM 0 HG21 VAL A 7 14.664 1.106 4.990 1.00 0.00 H new ATOM 0 HG22 VAL A 7 13.873 -0.479 5.155 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.464 -0.356 4.368 1.00 0.00 H new ATOM 111 N HIS A 8 13.674 -0.325 0.003 1.00 0.00 N ATOM 112 CA HIS A 8 13.210 -0.063 -1.359 1.00 0.00 C ATOM 113 C HIS A 8 12.070 0.929 -1.383 1.00 0.00 C ATOM 114 O HIS A 8 10.904 0.584 -1.594 1.00 0.00 O ATOM 115 CB HIS A 8 12.756 -1.428 -1.908 1.00 0.00 C ATOM 116 CG HIS A 8 13.756 -2.041 -2.842 1.00 0.00 C ATOM 117 ND1 HIS A 8 14.855 -1.393 -3.402 1.00 0.00 N ATOM 118 CD2 HIS A 8 13.684 -3.365 -3.253 1.00 0.00 C ATOM 119 CE1 HIS A 8 15.378 -2.405 -4.120 1.00 0.00 C ATOM 120 NE2 HIS A 8 14.743 -3.608 -4.089 1.00 0.00 N ATOM 0 H HIS A 8 14.686 -0.260 0.114 1.00 0.00 H new ATOM 0 HA HIS A 8 14.002 0.380 -1.963 1.00 0.00 H new ATOM 0 HB2 HIS A 8 12.579 -2.109 -1.075 1.00 0.00 H new ATOM 0 HB3 HIS A 8 11.806 -1.307 -2.429 1.00 0.00 H new ATOM 0 HD2 HIS A 8 12.926 -4.079 -2.965 1.00 0.00 H new ATOM 0 HE1 HIS A 8 16.276 -2.266 -4.704 1.00 0.00 H new ATOM 0 HE2 HIS A 8 14.992 -4.473 -4.568 1.00 0.00 H new ATOM 129 N CYS A 9 12.395 2.187 -1.152 1.00 0.00 N ATOM 130 CA CYS A 9 11.432 3.281 -1.259 1.00 0.00 C ATOM 131 C CYS A 9 11.325 3.759 -2.688 1.00 0.00 C ATOM 132 O CYS A 9 12.091 4.623 -3.137 1.00 0.00 O ATOM 133 CB CYS A 9 11.859 4.404 -0.294 1.00 0.00 C ATOM 134 SG CYS A 9 12.070 3.760 1.382 1.00 0.00 S ATOM 0 H CYS A 9 13.333 2.485 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 9 10.436 2.940 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 9 12.792 4.850 -0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 9 11.109 5.195 -0.293 1.00 0.00 H new ATOM 139 N THR A 10 10.374 3.225 -3.431 1.00 0.00 N ATOM 140 CA THR A 10 10.259 3.509 -4.860 1.00 0.00 C ATOM 141 C THR A 10 8.939 4.160 -5.207 1.00 0.00 C ATOM 142 O THR A 10 7.891 3.516 -5.293 1.00 0.00 O ATOM 143 CB THR A 10 10.452 2.193 -5.690 1.00 0.00 C ATOM 144 OG1 THR A 10 9.577 1.175 -5.221 1.00 0.00 O ATOM 145 CG2 THR A 10 11.855 1.551 -5.639 1.00 0.00 C ATOM 0 H THR A 10 9.663 2.588 -3.071 1.00 0.00 H new ATOM 0 HA THR A 10 11.047 4.217 -5.117 1.00 0.00 H new ATOM 0 HB THR A 10 10.257 2.527 -6.709 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.688 1.555 -5.063 1.00 0.00 H new ATOM 0 HG21 THR A 10 11.865 0.649 -6.251 1.00 0.00 H new ATOM 0 HG22 THR A 10 12.592 2.257 -6.022 1.00 0.00 H new ATOM 0 HG23 THR A 10 12.100 1.293 -4.609 1.00 0.00 H new ATOM 153 N LYS A 11 8.985 5.460 -5.431 1.00 0.00 N ATOM 154 CA LYS A 11 7.844 6.241 -5.901 1.00 0.00 C ATOM 155 C LYS A 11 6.574 5.914 -5.149 1.00 0.00 C ATOM 156 O LYS A 11 5.536 5.586 -5.729 1.00 0.00 O ATOM 157 CB LYS A 11 7.660 6.000 -7.427 1.00 0.00 C ATOM 158 CG LYS A 11 8.082 7.218 -8.288 1.00 0.00 C ATOM 159 CD LYS A 11 7.029 7.704 -9.287 1.00 0.00 C ATOM 160 CE LYS A 11 7.368 7.168 -10.684 1.00 0.00 C ATOM 161 NZ LYS A 11 6.825 5.806 -10.831 1.00 0.00 N ATOM 0 H LYS A 11 9.828 6.017 -5.291 1.00 0.00 H new ATOM 0 HA LYS A 11 8.050 7.295 -5.713 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.246 5.131 -7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.615 5.764 -7.629 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.337 8.043 -7.622 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.988 6.959 -8.836 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.039 7.362 -8.984 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.000 8.794 -9.300 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.949 7.823 -11.448 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.448 7.158 -10.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.054 5.441 -11.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.245 5.185 -10.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.792 5.829 -10.709 1.00 0.00 H new ATOM 175 N SER A 12 6.645 6.022 -3.835 1.00 0.00 N ATOM 176 CA SER A 12 5.545 5.652 -2.949 1.00 0.00 C ATOM 177 C SER A 12 6.008 5.611 -1.511 1.00 0.00 C ATOM 178 O SER A 12 5.658 4.713 -0.739 1.00 0.00 O ATOM 179 CB SER A 12 4.907 4.305 -3.373 1.00 0.00 C ATOM 180 OG SER A 12 3.526 4.204 -3.009 1.00 0.00 O ATOM 0 H SER A 12 7.469 6.370 -3.345 1.00 0.00 H new ATOM 0 HA SER A 12 4.774 6.417 -3.034 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.003 4.187 -4.452 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.460 3.486 -2.913 1.00 0.00 H new ATOM 0 HG SER A 12 3.173 3.337 -3.301 1.00 0.00 H new ATOM 186 N GLY A 13 6.797 6.596 -1.124 1.00 0.00 N ATOM 187 CA GLY A 13 7.416 6.599 0.204 1.00 0.00 C ATOM 188 C GLY A 13 8.185 5.315 0.418 1.00 0.00 C ATOM 189 O GLY A 13 9.122 4.989 -0.315 1.00 0.00 O ATOM 0 H GLY A 13 7.028 7.404 -1.702 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.085 7.454 0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.649 6.706 0.972 1.00 0.00 H new ATOM 193 N CYS A 14 7.791 4.563 1.429 1.00 0.00 N ATOM 194 CA CYS A 14 8.357 3.237 1.666 1.00 0.00 C ATOM 195 C CYS A 14 7.260 2.235 1.952 1.00 0.00 C ATOM 196 O CYS A 14 6.900 1.415 1.099 1.00 0.00 O ATOM 197 CB CYS A 14 9.400 3.332 2.799 1.00 0.00 C ATOM 198 SG CYS A 14 10.591 4.652 2.467 1.00 0.00 S ATOM 0 H CYS A 14 7.080 4.844 2.104 1.00 0.00 H new ATOM 0 HA CYS A 14 8.869 2.877 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 14 8.897 3.520 3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 14 9.923 2.381 2.899 1.00 0.00 H new ATOM 203 N SER A 15 6.696 2.300 3.143 1.00 0.00 N ATOM 204 CA SER A 15 5.553 1.473 3.528 1.00 0.00 C ATOM 205 C SER A 15 5.760 0.022 3.162 1.00 0.00 C ATOM 206 O SER A 15 4.807 -0.737 2.952 1.00 0.00 O ATOM 207 CB SER A 15 4.245 2.031 2.910 1.00 0.00 C ATOM 208 OG SER A 15 3.644 3.053 3.713 1.00 0.00 O ATOM 0 H SER A 15 7.015 2.930 3.879 1.00 0.00 H new ATOM 0 HA SER A 15 5.463 1.515 4.613 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.459 2.432 1.919 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.535 1.215 2.777 1.00 0.00 H new ATOM 0 HG SER A 15 2.825 3.371 3.279 1.00 0.00 H new ATOM 214 N VAL A 16 7.010 -0.396 3.091 1.00 0.00 N ATOM 215 CA VAL A 16 7.348 -1.741 2.632 1.00 0.00 C ATOM 216 C VAL A 16 6.924 -2.783 3.640 1.00 0.00 C ATOM 217 O VAL A 16 7.075 -2.620 4.854 1.00 0.00 O ATOM 218 CB VAL A 16 8.899 -1.833 2.344 1.00 0.00 C ATOM 219 CG1 VAL A 16 9.818 -0.936 3.218 1.00 0.00 C ATOM 220 CG2 VAL A 16 9.478 -3.262 2.476 1.00 0.00 C ATOM 0 H VAL A 16 7.815 0.176 3.345 1.00 0.00 H new ATOM 0 HA VAL A 16 6.805 -1.941 1.708 1.00 0.00 H new ATOM 0 HB VAL A 16 8.919 -1.476 1.314 1.00 0.00 H new ATOM 0 HG11 VAL A 16 10.857 -1.087 2.927 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.549 0.110 3.073 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.693 -1.201 4.268 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.547 -3.243 2.263 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.316 -3.628 3.490 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.979 -3.924 1.768 1.00 0.00 H new ATOM 230 N ASN A 17 6.372 -3.874 3.142 1.00 0.00 N ATOM 231 CA ASN A 17 5.999 -5.012 3.977 1.00 0.00 C ATOM 232 C ASN A 17 7.217 -5.798 4.398 1.00 0.00 C ATOM 233 O ASN A 17 8.069 -6.168 3.585 1.00 0.00 O ATOM 234 CB ASN A 17 5.000 -5.919 3.202 1.00 0.00 C ATOM 235 CG ASN A 17 3.726 -6.345 3.940 1.00 0.00 C ATOM 236 OD1 ASN A 17 3.103 -5.581 4.663 1.00 0.00 O ATOM 237 ND2 ASN A 17 3.295 -7.569 3.793 1.00 0.00 N ATOM 0 H ASN A 17 6.168 -4.001 2.151 1.00 0.00 H new ATOM 0 HA ASN A 17 5.518 -4.641 4.882 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.705 -5.397 2.292 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.530 -6.820 2.895 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.451 -7.874 4.278 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.802 -8.220 3.194 1.00 0.00 H new ATOM 244 N TRP A 18 7.324 -6.054 5.689 1.00 0.00 N ATOM 245 CA TRP A 18 8.496 -6.721 6.253 1.00 0.00 C ATOM 246 C TRP A 18 8.230 -8.183 6.525 1.00 0.00 C ATOM 247 O TRP A 18 9.157 -9.001 6.614 1.00 0.00 O ATOM 248 CB TRP A 18 8.893 -6.009 7.576 1.00 0.00 C ATOM 249 CG TRP A 18 9.172 -4.509 7.439 1.00 0.00 C ATOM 250 CD1 TRP A 18 8.560 -3.486 8.193 1.00 0.00 C ATOM 251 CD2 TRP A 18 10.075 -3.879 6.609 1.00 0.00 C ATOM 252 NE1 TRP A 18 9.064 -2.217 7.850 1.00 0.00 N ATOM 253 CE2 TRP A 18 10.001 -2.487 6.865 1.00 0.00 C ATOM 254 CE3 TRP A 18 10.984 -4.389 5.647 1.00 0.00 C ATOM 255 CZ2 TRP A 18 10.825 -1.593 6.146 1.00 0.00 C ATOM 256 CZ3 TRP A 18 11.830 -3.492 4.994 1.00 0.00 C ATOM 257 CH2 TRP A 18 11.755 -2.114 5.243 1.00 0.00 C ATOM 0 H TRP A 18 6.610 -5.810 6.376 1.00 0.00 H new ATOM 0 HA TRP A 18 9.308 -6.661 5.528 1.00 0.00 H new ATOM 0 HB2 TRP A 18 8.093 -6.151 8.303 1.00 0.00 H new ATOM 0 HB3 TRP A 18 9.781 -6.494 7.981 1.00 0.00 H new ATOM 0 HD1 TRP A 18 7.799 -3.655 8.941 1.00 0.00 H new ATOM 0 HE1 TRP A 18 8.801 -1.310 8.236 1.00 0.00 H new ATOM 0 HE3 TRP A 18 11.020 -5.445 5.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 10.738 -0.526 6.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 12.554 -3.865 4.285 1.00 0.00 H new ATOM 0 HH2 TRP A 18 12.428 -1.444 4.728 1.00 0.00 H new ATOM 268 N GLY A 19 6.971 -8.549 6.680 1.00 0.00 N ATOM 269 CA GLY A 19 6.592 -9.953 6.826 1.00 0.00 C ATOM 270 C GLY A 19 6.733 -10.686 5.513 1.00 0.00 C ATOM 271 O GLY A 19 7.362 -11.743 5.415 1.00 0.00 O ATOM 0 H GLY A 19 6.188 -7.896 6.709 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.219 -10.427 7.581 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.562 -10.022 7.177 1.00 0.00 H new ATOM 275 N GLU A 20 6.151 -10.118 4.472 1.00 0.00 N ATOM 276 CA GLU A 20 6.244 -10.682 3.129 1.00 0.00 C ATOM 277 C GLU A 20 7.657 -10.605 2.600 1.00 0.00 C ATOM 278 O GLU A 20 8.093 -11.436 1.793 1.00 0.00 O ATOM 279 CB GLU A 20 5.255 -9.917 2.204 1.00 0.00 C ATOM 280 CG GLU A 20 3.950 -10.668 1.777 1.00 0.00 C ATOM 281 CD GLU A 20 2.601 -10.017 2.091 1.00 0.00 C ATOM 282 OE1 GLU A 20 2.048 -10.122 3.177 1.00 0.00 O ATOM 283 OE2 GLU A 20 2.077 -9.312 1.050 1.00 0.00 O ATOM 0 H GLU A 20 5.604 -9.259 4.528 1.00 0.00 H new ATOM 0 HA GLU A 20 5.976 -11.738 3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.965 -8.995 2.708 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.791 -9.630 1.299 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.998 -10.831 0.700 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.963 -11.650 2.249 1.00 0.00 H new ATOM 291 N ALA A 21 8.400 -9.603 3.032 1.00 0.00 N ATOM 292 CA ALA A 21 9.795 -9.450 2.624 1.00 0.00 C ATOM 293 C ALA A 21 10.697 -10.419 3.350 1.00 0.00 C ATOM 294 O ALA A 21 11.815 -10.717 2.904 1.00 0.00 O ATOM 295 CB ALA A 21 10.188 -7.982 2.862 1.00 0.00 C ATOM 0 H ALA A 21 8.065 -8.878 3.667 1.00 0.00 H new ATOM 0 HA ALA A 21 9.912 -9.690 1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.227 -7.831 2.567 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.544 -7.332 2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.072 -7.741 3.919 1.00 0.00 H new ATOM 301 N PHE A 22 10.256 -10.917 4.489 1.00 0.00 N ATOM 302 CA PHE A 22 10.982 -11.969 5.201 1.00 0.00 C ATOM 303 C PHE A 22 10.744 -13.308 4.539 1.00 0.00 C ATOM 304 O PHE A 22 11.585 -14.209 4.582 1.00 0.00 O ATOM 305 CB PHE A 22 10.517 -12.037 6.686 1.00 0.00 C ATOM 306 CG PHE A 22 11.616 -11.932 7.756 1.00 0.00 C ATOM 307 CD1 PHE A 22 12.262 -10.708 7.967 1.00 0.00 C ATOM 308 CD2 PHE A 22 11.938 -13.028 8.561 1.00 0.00 C ATOM 309 CE1 PHE A 22 13.211 -10.580 8.975 1.00 0.00 C ATOM 310 CE2 PHE A 22 12.889 -12.899 9.569 1.00 0.00 C ATOM 311 CZ PHE A 22 13.526 -11.676 9.776 1.00 0.00 C ATOM 0 H PHE A 22 9.397 -10.614 4.948 1.00 0.00 H new ATOM 0 HA PHE A 22 12.046 -11.734 5.168 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.799 -11.235 6.855 1.00 0.00 H new ATOM 0 HB3 PHE A 22 9.986 -12.977 6.834 1.00 0.00 H new ATOM 0 HD1 PHE A 22 12.022 -9.859 7.344 1.00 0.00 H new ATOM 0 HD2 PHE A 22 11.448 -13.977 8.401 1.00 0.00 H new ATOM 0 HE1 PHE A 22 13.703 -9.633 9.137 1.00 0.00 H new ATOM 0 HE2 PHE A 22 13.134 -13.747 10.191 1.00 0.00 H new ATOM 0 HZ PHE A 22 14.264 -11.578 10.558 1.00 0.00 H new ATOM 321 N SER A 23 9.580 -13.452 3.934 1.00 0.00 N ATOM 322 CA SER A 23 9.271 -14.626 3.122 1.00 0.00 C ATOM 323 C SER A 23 9.941 -14.523 1.770 1.00 0.00 C ATOM 324 O SER A 23 10.281 -15.524 1.133 1.00 0.00 O ATOM 325 CB SER A 23 7.741 -14.826 2.994 1.00 0.00 C ATOM 326 OG SER A 23 7.176 -15.536 4.103 1.00 0.00 O ATOM 0 H SER A 23 8.825 -12.768 3.987 1.00 0.00 H new ATOM 0 HA SER A 23 9.668 -15.509 3.622 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.258 -13.852 2.909 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.527 -15.370 2.074 1.00 0.00 H new ATOM 0 HG SER A 23 6.210 -15.632 3.972 1.00 0.00 H new ATOM 332 N ALA A 24 10.154 -13.301 1.318 1.00 0.00 N ATOM 333 CA ALA A 24 10.895 -13.057 0.080 1.00 0.00 C ATOM 334 C ALA A 24 12.387 -13.042 0.313 1.00 0.00 C ATOM 335 O ALA A 24 13.184 -13.279 -0.607 1.00 0.00 O ATOM 336 CB ALA A 24 10.374 -11.736 -0.515 1.00 0.00 C ATOM 0 H ALA A 24 9.826 -12.456 1.786 1.00 0.00 H new ATOM 0 HA ALA A 24 10.729 -13.868 -0.630 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.905 -11.520 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.307 -11.825 -0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.541 -10.926 0.195 1.00 0.00 H new ATOM 342 N GLY A 25 12.803 -12.778 1.536 1.00 0.00 N ATOM 343 CA GLY A 25 14.222 -12.859 1.898 1.00 0.00 C ATOM 344 C GLY A 25 14.576 -14.298 2.212 1.00 0.00 C ATOM 345 O GLY A 25 15.610 -14.833 1.807 1.00 0.00 O ATOM 0 H GLY A 25 12.187 -12.505 2.302 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.840 -12.491 1.079 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.426 -12.225 2.761 1.00 0.00 H new ATOM 349 N VAL A 26 13.678 -14.939 2.947 1.00 0.00 N ATOM 350 CA VAL A 26 13.783 -16.369 3.213 1.00 0.00 C ATOM 351 C VAL A 26 13.875 -17.145 1.918 1.00 0.00 C ATOM 352 O VAL A 26 14.638 -18.105 1.780 1.00 0.00 O ATOM 353 CB VAL A 26 12.544 -16.855 4.065 1.00 0.00 C ATOM 354 CG1 VAL A 26 12.188 -18.365 3.966 1.00 0.00 C ATOM 355 CG2 VAL A 26 12.673 -16.568 5.581 1.00 0.00 C ATOM 0 H VAL A 26 12.866 -14.491 3.371 1.00 0.00 H new ATOM 0 HA VAL A 26 14.693 -16.552 3.784 1.00 0.00 H new ATOM 0 HB VAL A 26 11.755 -16.264 3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 26 11.322 -18.577 4.594 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.956 -18.617 2.931 1.00 0.00 H new ATOM 0 HG13 VAL A 26 13.035 -18.962 4.304 1.00 0.00 H new ATOM 0 HG21 VAL A 26 11.784 -16.931 6.097 1.00 0.00 H new ATOM 0 HG22 VAL A 26 13.553 -17.076 5.974 1.00 0.00 H new ATOM 0 HG23 VAL A 26 12.773 -15.494 5.741 1.00 0.00 H new ATOM 365 N HIS A 27 13.093 -16.723 0.940 1.00 0.00 N ATOM 366 CA HIS A 27 13.133 -17.319 -0.393 1.00 0.00 C ATOM 367 C HIS A 27 14.436 -17.002 -1.087 1.00 0.00 C ATOM 368 O HIS A 27 15.004 -17.818 -1.818 1.00 0.00 O ATOM 369 CB HIS A 27 11.951 -16.720 -1.174 1.00 0.00 C ATOM 370 CG HIS A 27 11.203 -17.755 -1.962 1.00 0.00 C ATOM 371 ND1 HIS A 27 10.854 -17.660 -3.307 1.00 0.00 N ATOM 372 CD2 HIS A 27 10.768 -18.951 -1.407 1.00 0.00 C ATOM 373 CE1 HIS A 27 10.218 -18.837 -3.463 1.00 0.00 C ATOM 374 NE2 HIS A 27 10.123 -19.663 -2.385 1.00 0.00 N ATOM 0 H HIS A 27 12.417 -15.966 1.041 1.00 0.00 H new ATOM 0 HA HIS A 27 13.061 -18.405 -0.334 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.268 -16.234 -0.478 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.319 -15.949 -1.850 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.912 -19.265 -0.384 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.795 -19.118 -4.416 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.683 -20.581 -2.321 1.00 0.00 H new ATOM 383 N ARG A 28 14.927 -15.795 -0.873 1.00 0.00 N ATOM 384 CA ARG A 28 16.216 -15.378 -1.418 1.00 0.00 C ATOM 385 C ARG A 28 17.310 -16.338 -1.014 1.00 0.00 C ATOM 386 O ARG A 28 18.180 -16.708 -1.807 1.00 0.00 O ATOM 387 CB ARG A 28 16.523 -13.933 -0.936 1.00 0.00 C ATOM 388 CG ARG A 28 17.962 -13.436 -1.236 1.00 0.00 C ATOM 389 CD ARG A 28 18.031 -12.558 -2.492 1.00 0.00 C ATOM 390 NE ARG A 28 17.169 -11.368 -2.278 1.00 0.00 N ATOM 391 CZ ARG A 28 17.579 -10.193 -1.820 1.00 0.00 C ATOM 392 NH1 ARG A 28 18.809 -9.920 -1.495 1.00 0.00 N ATOM 393 NH2 ARG A 28 16.698 -9.265 -1.690 1.00 0.00 N ATOM 0 H ARG A 28 14.453 -15.079 -0.323 1.00 0.00 H new ATOM 0 HA ARG A 28 16.171 -15.388 -2.507 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.814 -13.251 -1.405 1.00 0.00 H new ATOM 0 HB3 ARG A 28 16.353 -13.880 0.139 1.00 0.00 H new ATOM 0 HG2 ARG A 28 18.333 -12.871 -0.381 1.00 0.00 H new ATOM 0 HG3 ARG A 28 18.621 -14.295 -1.361 1.00 0.00 H new ATOM 0 HD2 ARG A 28 19.059 -12.252 -2.685 1.00 0.00 H new ATOM 0 HD3 ARG A 28 17.696 -13.118 -3.365 1.00 0.00 H new ATOM 0 HE ARG A 28 16.178 -11.462 -2.502 1.00 0.00 H new ATOM 0 HH11 ARG A 28 19.531 -10.634 -1.586 1.00 0.00 H new ATOM 0 HH12 ARG A 28 19.051 -8.992 -1.149 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.725 -9.447 -1.936 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.972 -8.347 -1.341 1.00 0.00 H new ATOM 407 N LEU A 29 17.275 -16.761 0.236 1.00 0.00 N ATOM 408 CA LEU A 29 18.210 -17.759 0.748 1.00 0.00 C ATOM 409 C LEU A 29 17.812 -19.153 0.327 1.00 0.00 C ATOM 410 O LEU A 29 18.651 -20.051 0.181 1.00 0.00 O ATOM 411 CB LEU A 29 18.318 -17.657 2.297 1.00 0.00 C ATOM 412 CG LEU A 29 18.214 -16.250 2.945 1.00 0.00 C ATOM 413 CD1 LEU A 29 18.927 -16.168 4.305 1.00 0.00 C ATOM 414 CD2 LEU A 29 18.786 -15.188 1.997 1.00 0.00 C ATOM 0 H LEU A 29 16.603 -16.427 0.926 1.00 0.00 H new ATOM 0 HA LEU A 29 19.190 -17.554 0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 29 17.535 -18.281 2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 29 19.272 -18.092 2.594 1.00 0.00 H new ATOM 0 HG LEU A 29 17.155 -16.062 3.122 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.822 -15.162 4.711 1.00 0.00 H new ATOM 0 HD12 LEU A 29 18.481 -16.886 4.993 1.00 0.00 H new ATOM 0 HD13 LEU A 29 19.985 -16.398 4.176 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.708 -14.205 2.462 1.00 0.00 H new ATOM 0 HD22 LEU A 29 19.833 -15.410 1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 29 18.224 -15.193 1.063 1.00 0.00 H new