USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -5.34! C(o=-5.3!,f=-19!) USER MOD Single : A 8 SER OG : rot -107:sc= 0.333 USER MOD Single : A 13 MET CE :methyl 173:sc= -0.0126 (180deg=-0.107) USER MOD Single : A 14 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.156) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.83! C(o=-1.8!,f=-4.7!) USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= -0.154 (180deg=-0.369) USER MOD Single : A 25 SER OG : rot 110:sc= 0.683 USER MOD Single : A 27 GLN : amide:sc= -0.0485 X(o=-0.049,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0372 USER MOD Single : A 32 SER OG : rot 72:sc= 0.46 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.808 -1.901 1.435 1.00 0.00 N ATOM 2 CA ALA A 1 14.928 -2.509 2.474 1.00 0.00 C ATOM 3 C ALA A 1 13.459 -2.217 2.158 1.00 0.00 C ATOM 4 O ALA A 1 12.911 -1.217 2.581 1.00 0.00 O ATOM 5 CB ALA A 1 15.339 -1.837 3.785 1.00 0.00 C ATOM 0 H1 ALA A 1 16.803 -2.105 1.660 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.574 -2.301 0.504 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.662 -0.871 1.416 1.00 0.00 H new ATOM 0 HA ALA A 1 15.033 -3.593 2.522 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.735 -2.232 4.602 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.392 -2.038 3.982 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.184 -0.761 3.707 1.00 0.00 H new ATOM 13 N CYS A 2 12.815 -3.080 1.422 1.00 0.00 N ATOM 14 CA CYS A 2 11.381 -2.847 1.084 1.00 0.00 C ATOM 15 C CYS A 2 10.478 -3.524 2.118 1.00 0.00 C ATOM 16 O CYS A 2 9.436 -4.059 1.792 1.00 0.00 O ATOM 17 CB CYS A 2 11.187 -3.477 -0.298 1.00 0.00 C ATOM 18 SG CYS A 2 11.233 -5.282 -0.159 1.00 0.00 S ATOM 0 H CYS A 2 13.218 -3.936 1.040 1.00 0.00 H new ATOM 0 HA CYS A 2 11.124 -1.788 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.234 -3.160 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.968 -3.135 -0.977 1.00 0.00 H new ATOM 23 N ASN A 3 10.867 -3.505 3.364 1.00 0.00 N ATOM 24 CA ASN A 3 10.029 -4.148 4.416 1.00 0.00 C ATOM 25 C ASN A 3 8.589 -3.634 4.330 1.00 0.00 C ATOM 26 O ASN A 3 8.335 -2.552 3.843 1.00 0.00 O ATOM 27 CB ASN A 3 10.671 -3.737 5.743 1.00 0.00 C ATOM 28 CG ASN A 3 10.543 -2.224 5.925 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.128 -1.523 5.022 1.00 0.00 O ATOM 30 ND2 ASN A 3 10.882 -1.683 7.063 1.00 0.00 N ATOM 0 H ASN A 3 11.728 -3.072 3.699 1.00 0.00 H new ATOM 0 HA ASN A 3 9.986 -5.232 4.306 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.186 -4.256 6.570 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.721 -4.028 5.757 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.799 -0.675 7.193 1.00 0.00 H new ATOM 0 HD22 ASN A 3 11.230 -2.268 7.822 1.00 0.00 H new ATOM 37 N ASP A 4 7.647 -4.407 4.795 1.00 0.00 N ATOM 38 CA ASP A 4 6.223 -3.967 4.737 1.00 0.00 C ATOM 39 C ASP A 4 6.007 -2.740 5.628 1.00 0.00 C ATOM 40 O ASP A 4 5.014 -2.051 5.521 1.00 0.00 O ATOM 41 CB ASP A 4 5.422 -5.158 5.262 1.00 0.00 C ATOM 42 CG ASP A 4 4.962 -6.023 4.087 1.00 0.00 C ATOM 43 OD1 ASP A 4 5.754 -6.826 3.622 1.00 0.00 O ATOM 44 OD2 ASP A 4 3.826 -5.866 3.671 1.00 0.00 O ATOM 0 H ASP A 4 7.801 -5.325 5.213 1.00 0.00 H new ATOM 0 HA ASP A 4 5.920 -3.681 3.730 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.034 -5.748 5.944 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.559 -4.808 5.829 1.00 0.00 H new ATOM 49 N ARG A 5 6.929 -2.467 6.510 1.00 0.00 N ATOM 50 CA ARG A 5 6.775 -1.288 7.411 1.00 0.00 C ATOM 51 C ARG A 5 7.055 0.010 6.649 1.00 0.00 C ATOM 52 O ARG A 5 6.250 0.920 6.637 1.00 0.00 O ATOM 53 CB ARG A 5 7.814 -1.500 8.512 1.00 0.00 C ATOM 54 CG ARG A 5 7.831 -0.281 9.438 1.00 0.00 C ATOM 55 CD ARG A 5 8.000 -0.745 10.886 1.00 0.00 C ATOM 56 NE ARG A 5 7.149 0.177 11.687 1.00 0.00 N ATOM 57 CZ ARG A 5 5.852 0.022 11.707 1.00 0.00 C ATOM 58 NH1 ARG A 5 5.295 -0.944 11.026 1.00 0.00 N ATOM 59 NH2 ARG A 5 5.112 0.833 12.412 1.00 0.00 N ATOM 0 H ARG A 5 7.782 -3.009 6.646 1.00 0.00 H new ATOM 0 HA ARG A 5 5.764 -1.203 7.810 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.578 -2.399 9.081 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.800 -1.650 8.072 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.646 0.388 9.162 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.905 0.284 9.331 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.683 -1.781 11.008 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.043 -0.691 11.199 1.00 0.00 H new ATOM 0 HE ARG A 5 7.580 0.932 12.221 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.873 -1.580 10.477 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.282 -1.062 11.044 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.546 1.586 12.946 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.099 0.714 12.429 1.00 0.00 H new ATOM 73 N ASP A 6 8.196 0.107 6.023 1.00 0.00 N ATOM 74 CA ASP A 6 8.530 1.349 5.269 1.00 0.00 C ATOM 75 C ASP A 6 7.838 1.355 3.904 1.00 0.00 C ATOM 76 O ASP A 6 7.579 2.397 3.335 1.00 0.00 O ATOM 77 CB ASP A 6 10.048 1.308 5.098 1.00 0.00 C ATOM 78 CG ASP A 6 10.632 2.695 5.376 1.00 0.00 C ATOM 79 OD1 ASP A 6 9.860 3.637 5.441 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.839 2.791 5.518 1.00 0.00 O ATOM 0 H ASP A 6 8.911 -0.620 6.001 1.00 0.00 H new ATOM 0 HA ASP A 6 8.198 2.246 5.791 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.482 0.576 5.780 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.302 0.991 4.086 1.00 0.00 H new ATOM 85 N CYS A 7 7.537 0.202 3.373 1.00 0.00 N ATOM 86 CA CYS A 7 6.865 0.150 2.044 1.00 0.00 C ATOM 87 C CYS A 7 5.380 0.496 2.187 1.00 0.00 C ATOM 88 O CYS A 7 4.786 1.094 1.313 1.00 0.00 O ATOM 89 CB CYS A 7 7.039 -1.293 1.566 1.00 0.00 C ATOM 90 SG CYS A 7 6.522 -1.427 -0.164 1.00 0.00 S ATOM 0 H CYS A 7 7.727 -0.704 3.801 1.00 0.00 H new ATOM 0 HA CYS A 7 7.289 0.865 1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.080 -1.598 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.447 -1.966 2.186 1.00 0.00 H new ATOM 95 N SER A 8 4.776 0.126 3.283 1.00 0.00 N ATOM 96 CA SER A 8 3.332 0.436 3.479 1.00 0.00 C ATOM 97 C SER A 8 3.156 1.891 3.922 1.00 0.00 C ATOM 98 O SER A 8 2.283 2.591 3.450 1.00 0.00 O ATOM 99 CB SER A 8 2.872 -0.521 4.575 1.00 0.00 C ATOM 100 OG SER A 8 3.266 -0.009 5.842 1.00 0.00 O ATOM 0 H SER A 8 5.220 -0.377 4.051 1.00 0.00 H new ATOM 0 HA SER A 8 2.754 0.316 2.563 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.789 -0.640 4.539 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.307 -1.508 4.418 1.00 0.00 H new ATOM 0 HG SER A 8 4.006 -0.546 6.196 1.00 0.00 H new ATOM 106 N LEU A 9 3.977 2.350 4.826 1.00 0.00 N ATOM 107 CA LEU A 9 3.852 3.761 5.296 1.00 0.00 C ATOM 108 C LEU A 9 3.871 4.719 4.103 1.00 0.00 C ATOM 109 O LEU A 9 3.110 5.665 4.044 1.00 0.00 O ATOM 110 CB LEU A 9 5.072 3.993 6.190 1.00 0.00 C ATOM 111 CG LEU A 9 4.622 4.114 7.646 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.618 3.388 8.553 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.562 5.593 8.039 1.00 0.00 C ATOM 0 H LEU A 9 4.727 1.812 5.259 1.00 0.00 H new ATOM 0 HA LEU A 9 2.918 3.936 5.830 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.776 3.168 6.083 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.594 4.899 5.883 1.00 0.00 H new ATOM 0 HG LEU A 9 3.635 3.665 7.758 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.296 3.475 9.591 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.663 2.335 8.274 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.605 3.836 8.441 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.241 5.681 9.077 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.550 6.040 7.925 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.852 6.112 7.395 1.00 0.00 H new ATOM 125 N ASP A 10 4.730 4.480 3.151 1.00 0.00 N ATOM 126 CA ASP A 10 4.790 5.377 1.960 1.00 0.00 C ATOM 127 C ASP A 10 3.472 5.315 1.189 1.00 0.00 C ATOM 128 O ASP A 10 3.088 6.253 0.518 1.00 0.00 O ATOM 129 CB ASP A 10 5.937 4.830 1.109 1.00 0.00 C ATOM 130 CG ASP A 10 5.955 5.548 -0.242 1.00 0.00 C ATOM 131 OD1 ASP A 10 5.043 5.325 -1.020 1.00 0.00 O ATOM 132 OD2 ASP A 10 6.881 6.306 -0.474 1.00 0.00 O ATOM 0 H ASP A 10 5.392 3.704 3.145 1.00 0.00 H new ATOM 0 HA ASP A 10 4.949 6.420 2.234 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.887 4.975 1.623 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.815 3.757 0.961 1.00 0.00 H new ATOM 137 N CYS A 11 2.774 4.217 1.280 1.00 0.00 N ATOM 138 CA CYS A 11 1.479 4.092 0.552 1.00 0.00 C ATOM 139 C CYS A 11 0.417 4.977 1.211 1.00 0.00 C ATOM 140 O CYS A 11 -0.361 5.629 0.543 1.00 0.00 O ATOM 141 CB CYS A 11 1.097 2.617 0.674 1.00 0.00 C ATOM 142 SG CYS A 11 2.403 1.597 -0.055 1.00 0.00 S ATOM 0 H CYS A 11 3.044 3.400 1.827 1.00 0.00 H new ATOM 0 HA CYS A 11 1.557 4.408 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.955 2.352 1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.150 2.432 0.167 1.00 0.00 H new ATOM 147 N ILE A 12 0.381 5.006 2.514 1.00 0.00 N ATOM 148 CA ILE A 12 -0.629 5.852 3.211 1.00 0.00 C ATOM 149 C ILE A 12 -0.385 7.329 2.893 1.00 0.00 C ATOM 150 O ILE A 12 -1.300 8.067 2.587 1.00 0.00 O ATOM 151 CB ILE A 12 -0.416 5.580 4.700 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.911 4.171 5.034 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.199 6.603 5.523 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.195 3.661 6.286 1.00 0.00 C ATOM 0 H ILE A 12 1.006 4.482 3.126 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.648 5.623 2.899 1.00 0.00 H new ATOM 0 HB ILE A 12 0.645 5.660 4.937 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.989 4.182 5.198 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.723 3.500 4.196 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.047 6.409 6.585 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.849 7.607 5.284 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.260 6.523 5.288 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.548 2.657 6.524 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.880 3.635 6.105 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.406 4.327 7.123 1.00 0.00 H new ATOM 166 N MET A 13 0.843 7.765 2.959 1.00 0.00 N ATOM 167 CA MET A 13 1.145 9.194 2.655 1.00 0.00 C ATOM 168 C MET A 13 0.820 9.497 1.191 1.00 0.00 C ATOM 169 O MET A 13 0.444 10.600 0.844 1.00 0.00 O ATOM 170 CB MET A 13 2.642 9.347 2.918 1.00 0.00 C ATOM 171 CG MET A 13 2.957 10.810 3.238 1.00 0.00 C ATOM 172 SD MET A 13 4.351 11.364 2.224 1.00 0.00 S ATOM 173 CE MET A 13 3.382 12.196 0.942 1.00 0.00 C ATOM 0 H MET A 13 1.650 7.195 3.210 1.00 0.00 H new ATOM 0 HA MET A 13 0.556 9.882 3.261 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.943 8.709 3.749 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.210 9.024 2.046 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.083 11.432 3.044 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.197 10.918 4.296 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.053 12.725 0.265 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.810 11.457 0.381 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.699 12.908 1.406 1.00 0.00 H new ATOM 183 N LYS A 14 0.966 8.528 0.330 1.00 0.00 N ATOM 184 CA LYS A 14 0.667 8.759 -1.112 1.00 0.00 C ATOM 185 C LYS A 14 -0.845 8.870 -1.326 1.00 0.00 C ATOM 186 O LYS A 14 -1.308 9.581 -2.194 1.00 0.00 O ATOM 187 CB LYS A 14 1.223 7.531 -1.832 1.00 0.00 C ATOM 188 CG LYS A 14 2.728 7.704 -2.049 1.00 0.00 C ATOM 189 CD LYS A 14 3.025 7.748 -3.550 1.00 0.00 C ATOM 190 CE LYS A 14 3.564 9.132 -3.922 1.00 0.00 C ATOM 191 NZ LYS A 14 2.353 9.946 -4.227 1.00 0.00 N ATOM 0 H LYS A 14 1.280 7.586 0.562 1.00 0.00 H new ATOM 0 HA LYS A 14 1.109 9.684 -1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.030 6.634 -1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.720 7.399 -2.790 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.072 8.622 -1.572 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.270 6.881 -1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.753 6.980 -3.810 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.119 7.534 -4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.136 9.567 -3.102 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.231 9.078 -4.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.564 10.953 -4.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.074 9.796 -5.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.574 9.658 -3.601 1.00 0.00 H new ATOM 205 N GLY A 15 -1.616 8.168 -0.540 1.00 0.00 N ATOM 206 CA GLY A 15 -3.097 8.231 -0.699 1.00 0.00 C ATOM 207 C GLY A 15 -3.684 6.822 -0.583 1.00 0.00 C ATOM 208 O GLY A 15 -4.885 6.643 -0.550 1.00 0.00 O ATOM 0 H GLY A 15 -1.285 7.554 0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.528 8.880 0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.351 8.664 -1.667 1.00 0.00 H new ATOM 212 N TYR A 16 -2.847 5.822 -0.524 1.00 0.00 N ATOM 213 CA TYR A 16 -3.357 4.427 -0.413 1.00 0.00 C ATOM 214 C TYR A 16 -3.563 4.056 1.059 1.00 0.00 C ATOM 215 O TYR A 16 -3.490 4.893 1.937 1.00 0.00 O ATOM 216 CB TYR A 16 -2.263 3.566 -1.038 1.00 0.00 C ATOM 217 CG TYR A 16 -1.967 4.067 -2.432 1.00 0.00 C ATOM 218 CD1 TYR A 16 -3.007 4.219 -3.357 1.00 0.00 C ATOM 219 CD2 TYR A 16 -0.652 4.383 -2.797 1.00 0.00 C ATOM 220 CE1 TYR A 16 -2.731 4.684 -4.648 1.00 0.00 C ATOM 221 CE2 TYR A 16 -0.378 4.850 -4.089 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.418 5.000 -5.014 1.00 0.00 C ATOM 223 OH TYR A 16 -1.148 5.461 -6.287 1.00 0.00 O ATOM 0 H TYR A 16 -1.831 5.912 -0.548 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.318 4.292 -0.909 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.361 3.604 -0.427 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.581 2.524 -1.074 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.021 3.978 -3.075 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.150 4.267 -2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.533 4.799 -5.363 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.635 5.094 -4.371 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.187 5.634 -6.375 1.00 0.00 H new ATOM 233 N ASN A 17 -3.817 2.805 1.333 1.00 0.00 N ATOM 234 CA ASN A 17 -4.024 2.382 2.748 1.00 0.00 C ATOM 235 C ASN A 17 -2.992 1.321 3.140 1.00 0.00 C ATOM 236 O ASN A 17 -2.453 1.339 4.229 1.00 0.00 O ATOM 237 CB ASN A 17 -5.437 1.796 2.784 1.00 0.00 C ATOM 238 CG ASN A 17 -5.769 1.353 4.210 1.00 0.00 C ATOM 239 OD1 ASN A 17 -4.914 0.862 4.921 1.00 0.00 O ATOM 240 ND2 ASN A 17 -6.984 1.508 4.659 1.00 0.00 N ATOM 0 H ASN A 17 -3.890 2.060 0.641 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.908 3.210 3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.159 2.539 2.445 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.508 0.948 2.103 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.218 1.217 5.608 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.700 1.920 4.061 1.00 0.00 H new ATOM 247 N PHE A 18 -2.711 0.401 2.259 1.00 0.00 N ATOM 248 CA PHE A 18 -1.711 -0.658 2.580 1.00 0.00 C ATOM 249 C PHE A 18 -0.946 -1.062 1.318 1.00 0.00 C ATOM 250 O PHE A 18 -1.481 -1.053 0.227 1.00 0.00 O ATOM 251 CB PHE A 18 -2.535 -1.834 3.108 1.00 0.00 C ATOM 252 CG PHE A 18 -3.583 -2.214 2.090 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.809 -1.540 2.062 1.00 0.00 C ATOM 254 CD2 PHE A 18 -3.331 -3.244 1.176 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.783 -1.893 1.120 1.00 0.00 C ATOM 256 CE2 PHE A 18 -4.302 -3.597 0.232 1.00 0.00 C ATOM 257 CZ PHE A 18 -5.529 -2.922 0.204 1.00 0.00 C ATOM 0 H PHE A 18 -3.130 0.336 1.331 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.971 -0.321 3.306 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.885 -2.685 3.311 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.010 -1.564 4.051 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.004 -0.746 2.768 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.386 -3.767 1.199 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.729 -1.373 1.100 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.105 -4.390 -0.475 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.279 -3.195 -0.524 1.00 0.00 H new ATOM 267 N GLY A 19 0.302 -1.417 1.456 1.00 0.00 N ATOM 268 CA GLY A 19 1.101 -1.820 0.264 1.00 0.00 C ATOM 269 C GLY A 19 1.940 -3.054 0.604 1.00 0.00 C ATOM 270 O GLY A 19 1.805 -3.636 1.662 1.00 0.00 O ATOM 0 H GLY A 19 0.804 -1.445 2.344 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.439 -2.037 -0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.749 -1.001 -0.046 1.00 0.00 H new ATOM 274 N LYS A 20 2.807 -3.459 -0.285 1.00 0.00 N ATOM 275 CA LYS A 20 3.653 -4.655 -0.009 1.00 0.00 C ATOM 276 C LYS A 20 4.864 -4.676 -0.947 1.00 0.00 C ATOM 277 O LYS A 20 4.864 -4.053 -1.991 1.00 0.00 O ATOM 278 CB LYS A 20 2.742 -5.853 -0.284 1.00 0.00 C ATOM 279 CG LYS A 20 2.774 -6.805 0.913 1.00 0.00 C ATOM 280 CD LYS A 20 3.302 -8.170 0.468 1.00 0.00 C ATOM 281 CE LYS A 20 2.362 -8.763 -0.582 1.00 0.00 C ATOM 282 NZ LYS A 20 3.205 -8.941 -1.798 1.00 0.00 N ATOM 0 H LYS A 20 2.966 -3.014 -1.189 1.00 0.00 H new ATOM 0 HA LYS A 20 4.041 -4.661 1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.722 -5.514 -0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.069 -6.373 -1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.409 -6.396 1.699 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.774 -6.910 1.334 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.306 -8.067 0.056 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.376 -8.840 1.325 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.946 -9.713 -0.248 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.521 -8.098 -0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.617 -8.828 -2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.962 -8.228 -1.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.626 -9.892 -1.793 1.00 0.00 H new ATOM 296 N CYS A 21 5.895 -5.389 -0.583 1.00 0.00 N ATOM 297 CA CYS A 21 7.106 -5.450 -1.453 1.00 0.00 C ATOM 298 C CYS A 21 6.955 -6.573 -2.484 1.00 0.00 C ATOM 299 O CYS A 21 6.468 -7.643 -2.180 1.00 0.00 O ATOM 300 CB CYS A 21 8.261 -5.743 -0.496 1.00 0.00 C ATOM 301 SG CYS A 21 9.800 -5.915 -1.435 1.00 0.00 S ATOM 0 H CYS A 21 5.952 -5.932 0.279 1.00 0.00 H new ATOM 0 HA CYS A 21 7.267 -4.528 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.356 -4.938 0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.060 -6.657 0.063 1.00 0.00 H new ATOM 306 N VAL A 22 7.366 -6.339 -3.702 1.00 0.00 N ATOM 307 CA VAL A 22 7.237 -7.399 -4.745 1.00 0.00 C ATOM 308 C VAL A 22 8.617 -7.811 -5.272 1.00 0.00 C ATOM 309 O VAL A 22 9.137 -7.228 -6.203 1.00 0.00 O ATOM 310 CB VAL A 22 6.406 -6.763 -5.860 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.125 -7.806 -6.942 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.080 -6.261 -5.283 1.00 0.00 C ATOM 0 H VAL A 22 7.784 -5.464 -4.019 1.00 0.00 H new ATOM 0 HA VAL A 22 6.771 -8.302 -4.351 1.00 0.00 H new ATOM 0 HB VAL A 22 6.956 -5.927 -6.292 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.533 -7.354 -7.738 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.068 -8.168 -7.352 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.574 -8.641 -6.509 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.486 -5.807 -6.077 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.531 -7.098 -4.852 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.278 -5.520 -4.509 1.00 0.00 H new ATOM 322 N ARG A 23 9.202 -8.820 -4.688 1.00 0.00 N ATOM 323 CA ARG A 23 10.540 -9.289 -5.155 1.00 0.00 C ATOM 324 C ARG A 23 11.530 -8.122 -5.256 1.00 0.00 C ATOM 325 O ARG A 23 12.147 -7.910 -6.280 1.00 0.00 O ATOM 326 CB ARG A 23 10.285 -9.894 -6.537 1.00 0.00 C ATOM 327 CG ARG A 23 10.624 -11.385 -6.512 1.00 0.00 C ATOM 328 CD ARG A 23 11.108 -11.823 -7.896 1.00 0.00 C ATOM 329 NE ARG A 23 9.987 -12.626 -8.459 1.00 0.00 N ATOM 330 CZ ARG A 23 9.791 -13.854 -8.054 1.00 0.00 C ATOM 331 NH1 ARG A 23 10.579 -14.383 -7.157 1.00 0.00 N ATOM 332 NH2 ARG A 23 8.805 -14.551 -8.549 1.00 0.00 N ATOM 0 H ARG A 23 8.811 -9.343 -3.904 1.00 0.00 H new ATOM 0 HA ARG A 23 10.981 -10.006 -4.462 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.242 -9.752 -6.821 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.891 -9.385 -7.286 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.395 -11.581 -5.767 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.747 -11.963 -6.222 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.333 -10.963 -8.526 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.021 -12.414 -7.826 1.00 0.00 H new ATOM 0 HE ARG A 23 9.371 -12.217 -9.162 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.350 -13.838 -6.770 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.424 -15.341 -6.843 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.190 -14.138 -9.250 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.650 -15.509 -8.235 1.00 0.00 H new ATOM 346 N GLY A 24 11.696 -7.373 -4.199 1.00 0.00 N ATOM 347 CA GLY A 24 12.660 -6.236 -4.238 1.00 0.00 C ATOM 348 C GLY A 24 11.957 -4.959 -4.706 1.00 0.00 C ATOM 349 O GLY A 24 12.593 -3.993 -5.079 1.00 0.00 O ATOM 0 H GLY A 24 11.207 -7.499 -3.313 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.090 -6.081 -3.248 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.485 -6.472 -4.910 1.00 0.00 H new ATOM 353 N SER A 25 10.654 -4.938 -4.686 1.00 0.00 N ATOM 354 CA SER A 25 9.926 -3.713 -5.127 1.00 0.00 C ATOM 355 C SER A 25 9.028 -3.199 -3.999 1.00 0.00 C ATOM 356 O SER A 25 8.965 -3.778 -2.933 1.00 0.00 O ATOM 357 CB SER A 25 9.086 -4.155 -6.323 1.00 0.00 C ATOM 358 OG SER A 25 9.793 -5.151 -7.053 1.00 0.00 O ATOM 0 H SER A 25 10.062 -5.712 -4.385 1.00 0.00 H new ATOM 0 HA SER A 25 10.605 -2.902 -5.388 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.128 -4.548 -5.983 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.870 -3.301 -6.966 1.00 0.00 H new ATOM 0 HG SER A 25 9.351 -6.018 -6.936 1.00 0.00 H new ATOM 364 N CYS A 26 8.336 -2.115 -4.223 1.00 0.00 N ATOM 365 CA CYS A 26 7.446 -1.568 -3.159 1.00 0.00 C ATOM 366 C CYS A 26 6.200 -0.935 -3.782 1.00 0.00 C ATOM 367 O CYS A 26 6.207 0.213 -4.179 1.00 0.00 O ATOM 368 CB CYS A 26 8.289 -0.509 -2.447 1.00 0.00 C ATOM 369 SG CYS A 26 7.348 0.183 -1.063 1.00 0.00 S ATOM 0 H CYS A 26 8.348 -1.585 -5.095 1.00 0.00 H new ATOM 0 HA CYS A 26 7.097 -2.341 -2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.217 -0.951 -2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.564 0.282 -3.145 1.00 0.00 H new ATOM 374 N GLN A 27 5.130 -1.677 -3.870 1.00 0.00 N ATOM 375 CA GLN A 27 3.881 -1.118 -4.464 1.00 0.00 C ATOM 376 C GLN A 27 2.858 -0.827 -3.365 1.00 0.00 C ATOM 377 O GLN A 27 3.099 -1.075 -2.199 1.00 0.00 O ATOM 378 CB GLN A 27 3.367 -2.211 -5.401 1.00 0.00 C ATOM 379 CG GLN A 27 4.288 -2.319 -6.617 1.00 0.00 C ATOM 380 CD GLN A 27 3.448 -2.320 -7.896 1.00 0.00 C ATOM 381 OE1 GLN A 27 3.463 -3.275 -8.646 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.712 -1.280 -8.179 1.00 0.00 N ATOM 0 H GLN A 27 5.066 -2.646 -3.557 1.00 0.00 H new ATOM 0 HA GLN A 27 4.056 -0.179 -4.990 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.328 -3.165 -4.876 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.351 -1.981 -5.721 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.989 -1.485 -6.631 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.880 -3.232 -6.558 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.699 -0.478 -7.549 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.150 -1.270 -9.030 1.00 0.00 H new ATOM 391 N CYS A 28 1.719 -0.302 -3.724 1.00 0.00 N ATOM 392 CA CYS A 28 0.684 0.004 -2.696 1.00 0.00 C ATOM 393 C CYS A 28 -0.692 -0.472 -3.170 1.00 0.00 C ATOM 394 O CYS A 28 -0.974 -0.513 -4.350 1.00 0.00 O ATOM 395 CB CYS A 28 0.704 1.526 -2.555 1.00 0.00 C ATOM 396 SG CYS A 28 2.350 2.059 -2.021 1.00 0.00 S ATOM 0 H CYS A 28 1.460 -0.072 -4.683 1.00 0.00 H new ATOM 0 HA CYS A 28 0.884 -0.497 -1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.449 1.994 -3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.046 1.845 -1.831 1.00 0.00 H new ATOM 401 N ARG A 29 -1.550 -0.833 -2.256 1.00 0.00 N ATOM 402 CA ARG A 29 -2.907 -1.307 -2.650 1.00 0.00 C ATOM 403 C ARG A 29 -3.981 -0.442 -1.983 1.00 0.00 C ATOM 404 O ARG A 29 -3.814 0.029 -0.877 1.00 0.00 O ATOM 405 CB ARG A 29 -2.988 -2.748 -2.140 1.00 0.00 C ATOM 406 CG ARG A 29 -2.209 -3.668 -3.082 1.00 0.00 C ATOM 407 CD ARG A 29 -2.898 -5.033 -3.148 1.00 0.00 C ATOM 408 NE ARG A 29 -1.790 -6.021 -3.260 1.00 0.00 N ATOM 409 CZ ARG A 29 -2.038 -7.247 -3.638 1.00 0.00 C ATOM 410 NH1 ARG A 29 -3.259 -7.610 -3.926 1.00 0.00 N ATOM 411 NH2 ARG A 29 -1.063 -8.111 -3.731 1.00 0.00 N ATOM 0 H ARG A 29 -1.370 -0.820 -1.252 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.070 -1.246 -3.726 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.579 -2.812 -1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.029 -3.066 -2.082 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.157 -3.227 -4.077 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.184 -3.783 -2.730 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.500 -5.214 -2.257 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.570 -5.095 -4.004 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.834 -5.740 -3.041 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.021 -6.936 -3.856 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.450 -8.568 -4.221 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.108 -7.829 -3.509 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.256 -9.068 -4.026 1.00 0.00 H new ATOM 425 N ARG A 30 -5.085 -0.230 -2.650 1.00 0.00 N ATOM 426 CA ARG A 30 -6.165 0.604 -2.050 1.00 0.00 C ATOM 427 C ARG A 30 -7.201 -0.289 -1.360 1.00 0.00 C ATOM 428 O ARG A 30 -7.139 -1.499 -1.438 1.00 0.00 O ATOM 429 CB ARG A 30 -6.797 1.342 -3.232 1.00 0.00 C ATOM 430 CG ARG A 30 -6.578 2.847 -3.070 1.00 0.00 C ATOM 431 CD ARG A 30 -7.762 3.458 -2.317 1.00 0.00 C ATOM 432 NE ARG A 30 -8.446 4.324 -3.315 1.00 0.00 N ATOM 433 CZ ARG A 30 -7.881 5.430 -3.720 1.00 0.00 C ATOM 434 NH1 ARG A 30 -6.717 5.786 -3.248 1.00 0.00 N ATOM 435 NH2 ARG A 30 -8.483 6.184 -4.600 1.00 0.00 N ATOM 0 H ARG A 30 -5.284 -0.597 -3.581 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.785 1.292 -1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.355 0.998 -4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.863 1.122 -3.283 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.652 3.034 -2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.474 3.317 -4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.432 2.685 -1.940 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.427 4.036 -1.456 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.358 4.054 -3.684 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.245 5.200 -2.560 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.280 6.650 -3.567 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.393 5.909 -4.970 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.043 7.048 -4.917 1.00 0.00 H new ATOM 449 N THR A 31 -8.149 0.300 -0.685 1.00 0.00 N ATOM 450 CA THR A 31 -9.186 -0.519 0.009 1.00 0.00 C ATOM 451 C THR A 31 -10.220 -1.023 -0.999 1.00 0.00 C ATOM 452 O THR A 31 -9.999 -1.002 -2.194 1.00 0.00 O ATOM 453 CB THR A 31 -9.836 0.435 1.014 1.00 0.00 C ATOM 454 OG1 THR A 31 -10.231 1.625 0.348 1.00 0.00 O ATOM 455 CG2 THR A 31 -8.835 0.773 2.120 1.00 0.00 C ATOM 0 H THR A 31 -8.252 1.310 -0.583 1.00 0.00 H new ATOM 0 HA THR A 31 -8.763 -1.397 0.496 1.00 0.00 H new ATOM 0 HB THR A 31 -10.712 -0.042 1.454 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.649 2.236 0.990 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.299 1.452 2.835 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.535 -0.142 2.631 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.957 1.250 1.683 1.00 0.00 H new ATOM 463 N SER A 32 -11.348 -1.478 -0.529 1.00 0.00 N ATOM 464 CA SER A 32 -12.396 -1.985 -1.463 1.00 0.00 C ATOM 465 C SER A 32 -13.790 -1.662 -0.918 1.00 0.00 C ATOM 466 O SER A 32 -14.656 -2.511 -0.864 1.00 0.00 O ATOM 467 CB SER A 32 -12.178 -3.496 -1.519 1.00 0.00 C ATOM 468 OG SER A 32 -12.572 -4.074 -0.281 1.00 0.00 O ATOM 0 H SER A 32 -11.591 -1.521 0.461 1.00 0.00 H new ATOM 0 HA SER A 32 -12.328 -1.527 -2.450 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.756 -3.928 -2.336 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.129 -3.717 -1.719 1.00 0.00 H new ATOM 0 HG SER A 32 -13.549 -4.059 -0.209 1.00 0.00 H new ATOM 474 N GLY A 33 -14.012 -0.440 -0.516 1.00 0.00 N ATOM 475 CA GLY A 33 -15.348 -0.064 0.023 1.00 0.00 C ATOM 476 C GLY A 33 -15.173 0.777 1.289 1.00 0.00 C ATOM 477 O GLY A 33 -15.404 0.249 2.364 1.00 0.00 O ATOM 478 OXT GLY A 33 -14.812 1.936 1.160 1.00 0.00 O ATOM 0 H GLY A 33 -13.325 0.314 -0.538 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.908 0.498 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.926 -0.960 0.247 1.00 0.00 H new TER 482 GLY A 33