USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 248 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 Set 1.1: A 6 HIS :FLIP no HE2:sc= -4.83! C(o=-12!,f=-9.7!) USER MOD Set 1.2: A 7 ASN : amide:sc= -4.86! C(o=-9.7!,f=-12!) USER MOD Single : A 11 ASN :FLIP amide:sc= -3.73! C(o=-11!,f=-3.7!) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0475 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.00392) USER MOD Single : A 28 SER OG : rot -23:sc= 0.276 USER MOD Single : A 32 SER OG : rot 73:sc= -2.58! USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 5.969 -5.260 6.938 1.00 0.00 N ATOM 17 CA CYS A 3 5.261 -4.690 5.758 1.00 0.00 C ATOM 18 C CYS A 3 3.883 -4.227 6.188 1.00 0.00 C ATOM 19 O CYS A 3 3.620 -4.015 7.355 1.00 0.00 O ATOM 20 CB CYS A 3 5.109 -5.761 4.683 1.00 0.00 C ATOM 21 SG CYS A 3 6.468 -6.941 4.815 1.00 0.00 S ATOM 0 HA CYS A 3 5.834 -3.853 5.360 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.155 -6.275 4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.106 -5.302 3.694 1.00 0.00 H new ATOM 26 N LEU A 4 3.002 -4.073 5.254 1.00 0.00 N ATOM 27 CA LEU A 4 1.640 -3.627 5.595 1.00 0.00 C ATOM 28 C LEU A 4 0.705 -4.844 5.695 1.00 0.00 C ATOM 29 O LEU A 4 0.534 -5.576 4.740 1.00 0.00 O ATOM 30 CB LEU A 4 1.113 -2.696 4.493 1.00 0.00 C ATOM 31 CG LEU A 4 1.314 -1.204 4.844 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.106 -0.911 6.335 1.00 0.00 C ATOM 33 CD2 LEU A 4 2.725 -0.787 4.459 1.00 0.00 C ATOM 0 H LEU A 4 3.170 -4.239 4.262 1.00 0.00 H new ATOM 0 HA LEU A 4 1.669 -3.100 6.549 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.624 -2.919 3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.053 -2.890 4.332 1.00 0.00 H new ATOM 0 HG LEU A 4 0.566 -0.639 4.288 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.260 0.152 6.522 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.091 -1.186 6.622 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.819 -1.490 6.922 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.873 0.265 4.704 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.446 -1.393 5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.868 -0.934 3.388 1.00 0.00 H new ATOM 45 N PRO A 5 0.077 -5.043 6.829 1.00 0.00 N ATOM 46 CA PRO A 5 -0.887 -6.168 7.024 1.00 0.00 C ATOM 47 C PRO A 5 -2.024 -6.127 5.990 1.00 0.00 C ATOM 48 O PRO A 5 -2.369 -5.085 5.467 1.00 0.00 O ATOM 49 CB PRO A 5 -1.447 -5.943 8.438 1.00 0.00 C ATOM 50 CG PRO A 5 -0.442 -5.087 9.133 1.00 0.00 C ATOM 51 CD PRO A 5 0.227 -4.239 8.055 1.00 0.00 C ATOM 0 HA PRO A 5 -0.406 -7.139 6.902 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.421 -5.454 8.401 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.585 -6.889 8.961 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.922 -4.455 9.881 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.293 -5.699 9.656 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.254 -3.266 7.956 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.276 -4.054 8.286 1.00 0.00 H new ATOM 59 N HIS A 6 -2.589 -7.253 5.673 1.00 0.00 N ATOM 60 CA HIS A 6 -3.681 -7.279 4.662 1.00 0.00 C ATOM 61 C HIS A 6 -4.668 -6.127 4.897 1.00 0.00 C ATOM 62 O HIS A 6 -5.134 -5.901 5.995 1.00 0.00 O ATOM 63 CB HIS A 6 -4.425 -8.608 4.758 1.00 0.00 C ATOM 64 CG HIS A 6 -5.491 -8.657 3.700 1.00 0.00 C ATOM 65 ND1 HIS A 6 -5.428 -8.557 2.333 1.00 0.00 N flip ATOM 66 CD2 HIS A 6 -6.833 -8.834 4.007 1.00 0.00 C flip ATOM 67 CE1 HIS A 6 -6.705 -8.671 1.800 1.00 0.00 C flip ATOM 68 NE2 HIS A 6 -7.517 -8.836 2.846 1.00 0.00 N flip ATOM 0 H HIS A 6 -2.343 -8.160 6.070 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.242 -7.165 3.671 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.730 -9.437 4.629 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.872 -8.717 5.746 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -4.574 -8.420 1.792 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -7.252 -8.949 4.996 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -6.983 -8.634 0.757 1.00 0.00 H new ATOM 76 N ASN A 7 -4.996 -5.412 3.852 1.00 0.00 N ATOM 77 CA ASN A 7 -5.965 -4.276 3.950 1.00 0.00 C ATOM 78 C ASN A 7 -5.474 -3.163 4.898 1.00 0.00 C ATOM 79 O ASN A 7 -6.268 -2.535 5.570 1.00 0.00 O ATOM 80 CB ASN A 7 -7.326 -4.795 4.432 1.00 0.00 C ATOM 81 CG ASN A 7 -7.802 -5.929 3.518 1.00 0.00 C ATOM 82 OD1 ASN A 7 -7.260 -6.136 2.451 1.00 0.00 O ATOM 83 ND2 ASN A 7 -8.814 -6.669 3.889 1.00 0.00 N ATOM 0 H ASN A 7 -4.626 -5.570 2.915 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.056 -3.843 2.954 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.246 -5.152 5.459 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.055 -3.985 4.432 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.147 -7.419 3.283 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.270 -6.497 4.785 1.00 0.00 H new ATOM 90 N ARG A 8 -4.191 -2.885 4.944 1.00 0.00 N ATOM 91 CA ARG A 8 -3.699 -1.775 5.838 1.00 0.00 C ATOM 92 C ARG A 8 -3.308 -0.550 4.994 1.00 0.00 C ATOM 93 O ARG A 8 -2.872 -0.668 3.870 1.00 0.00 O ATOM 94 CB ARG A 8 -2.497 -2.241 6.671 1.00 0.00 C ATOM 95 CG ARG A 8 -2.797 -2.079 8.173 1.00 0.00 C ATOM 96 CD ARG A 8 -2.509 -0.635 8.601 1.00 0.00 C ATOM 97 NE ARG A 8 -1.029 -0.405 8.643 1.00 0.00 N ATOM 98 CZ ARG A 8 -0.425 -0.109 9.770 1.00 0.00 C ATOM 99 NH1 ARG A 8 -1.105 0.006 10.878 1.00 0.00 N ATOM 100 NH2 ARG A 8 0.869 0.073 9.784 1.00 0.00 N ATOM 0 H ARG A 8 -3.469 -3.369 4.411 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.505 -1.499 6.517 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.273 -3.284 6.448 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.613 -1.661 6.404 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.839 -2.328 8.375 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.185 -2.770 8.753 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.975 0.061 7.903 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.944 -0.443 9.582 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.484 -0.479 7.784 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.115 -0.135 10.873 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.626 0.236 11.749 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.406 -0.015 8.921 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.342 0.303 10.658 1.00 0.00 H new ATOM 114 N PHE A 9 -3.477 0.625 5.544 1.00 0.00 N ATOM 115 CA PHE A 9 -3.157 1.885 4.801 1.00 0.00 C ATOM 116 C PHE A 9 -1.676 1.939 4.406 1.00 0.00 C ATOM 117 O PHE A 9 -0.795 1.650 5.192 1.00 0.00 O ATOM 118 CB PHE A 9 -3.500 3.089 5.695 1.00 0.00 C ATOM 119 CG PHE A 9 -2.244 3.853 6.046 1.00 0.00 C ATOM 120 CD1 PHE A 9 -1.377 3.359 7.028 1.00 0.00 C ATOM 121 CD2 PHE A 9 -1.944 5.051 5.386 1.00 0.00 C ATOM 122 CE1 PHE A 9 -0.211 4.061 7.352 1.00 0.00 C ATOM 123 CE2 PHE A 9 -0.777 5.755 5.710 1.00 0.00 C ATOM 124 CZ PHE A 9 0.089 5.260 6.693 1.00 0.00 C ATOM 0 H PHE A 9 -3.828 0.768 6.491 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.748 1.911 3.885 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.202 3.745 5.180 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.993 2.747 6.605 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.609 2.435 7.536 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.612 5.432 4.628 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.457 3.679 8.110 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.545 6.679 5.202 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.988 5.803 6.943 1.00 0.00 H new ATOM 134 N CYS A 10 -1.401 2.321 3.186 1.00 0.00 N ATOM 135 CA CYS A 10 0.014 2.417 2.725 1.00 0.00 C ATOM 136 C CYS A 10 0.098 3.369 1.526 1.00 0.00 C ATOM 137 O CYS A 10 -0.904 3.788 0.984 1.00 0.00 O ATOM 138 CB CYS A 10 0.508 1.019 2.320 1.00 0.00 C ATOM 139 SG CYS A 10 0.691 0.912 0.526 1.00 0.00 S ATOM 0 H CYS A 10 -2.100 2.572 2.487 1.00 0.00 H new ATOM 0 HA CYS A 10 0.640 2.803 3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.463 0.810 2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.197 0.263 2.666 1.00 0.00 H new ATOM 144 N ASN A 11 1.293 3.684 1.094 1.00 0.00 N ATOM 145 CA ASN A 11 1.462 4.572 -0.093 1.00 0.00 C ATOM 146 C ASN A 11 2.350 3.830 -1.092 1.00 0.00 C ATOM 147 O ASN A 11 3.539 3.682 -0.887 1.00 0.00 O ATOM 148 CB ASN A 11 2.157 5.881 0.299 1.00 0.00 C ATOM 149 CG ASN A 11 1.383 6.606 1.405 1.00 0.00 C ATOM 150 OD1 ASN A 11 0.589 5.935 2.191 1.00 0.00 O flip ATOM 151 ND2 ASN A 11 1.515 7.804 1.560 1.00 0.00 N flip ATOM 0 H ASN A 11 2.164 3.361 1.516 1.00 0.00 H new ATOM 0 HA ASN A 11 0.486 4.812 -0.515 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.171 5.671 0.638 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.241 6.528 -0.574 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.136 8.332 0.947 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.005 8.281 2.303 1.00 0.00 H new ATOM 158 N ALA A 12 1.791 3.361 -2.169 1.00 0.00 N ATOM 159 CA ALA A 12 2.612 2.626 -3.171 1.00 0.00 C ATOM 160 C ALA A 12 3.818 3.487 -3.533 1.00 0.00 C ATOM 161 O ALA A 12 4.783 3.029 -4.111 1.00 0.00 O ATOM 162 CB ALA A 12 1.758 2.343 -4.417 1.00 0.00 C ATOM 0 H ALA A 12 0.802 3.454 -2.400 1.00 0.00 H new ATOM 0 HA ALA A 12 2.956 1.676 -2.763 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.355 1.805 -5.153 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.896 1.738 -4.137 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.416 3.285 -4.846 1.00 0.00 H new ATOM 168 N LEU A 13 3.746 4.746 -3.206 1.00 0.00 N ATOM 169 CA LEU A 13 4.852 5.683 -3.530 1.00 0.00 C ATOM 170 C LEU A 13 5.731 5.940 -2.295 1.00 0.00 C ATOM 171 O LEU A 13 6.852 5.476 -2.220 1.00 0.00 O ATOM 172 CB LEU A 13 4.221 6.996 -4.005 1.00 0.00 C ATOM 173 CG LEU A 13 5.241 7.871 -4.754 1.00 0.00 C ATOM 174 CD1 LEU A 13 6.457 8.156 -3.870 1.00 0.00 C ATOM 175 CD2 LEU A 13 5.698 7.167 -6.037 1.00 0.00 C ATOM 0 H LEU A 13 2.955 5.170 -2.721 1.00 0.00 H new ATOM 0 HA LEU A 13 5.489 5.255 -4.304 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.376 6.780 -4.658 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.829 7.544 -3.148 1.00 0.00 H new ATOM 0 HG LEU A 13 4.759 8.815 -5.009 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.167 8.776 -4.417 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.137 8.679 -2.969 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.934 7.216 -3.593 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.420 7.795 -6.559 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.163 6.214 -5.783 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.837 6.991 -6.682 1.00 0.00 H new ATOM 187 N SER A 14 5.251 6.709 -1.346 1.00 0.00 N ATOM 188 CA SER A 14 6.089 7.031 -0.143 1.00 0.00 C ATOM 189 C SER A 14 5.655 6.223 1.083 1.00 0.00 C ATOM 190 O SER A 14 4.723 6.579 1.778 1.00 0.00 O ATOM 191 CB SER A 14 5.960 8.524 0.170 1.00 0.00 C ATOM 192 OG SER A 14 6.866 9.253 -0.649 1.00 0.00 O ATOM 0 H SER A 14 4.320 7.126 -1.351 1.00 0.00 H new ATOM 0 HA SER A 14 7.123 6.771 -0.370 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.938 8.859 -0.010 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.175 8.707 1.223 1.00 0.00 H new ATOM 0 HG SER A 14 6.786 10.210 -0.454 1.00 0.00 H new ATOM 198 N GLY A 15 6.357 5.160 1.380 1.00 0.00 N ATOM 199 CA GLY A 15 6.021 4.345 2.582 1.00 0.00 C ATOM 200 C GLY A 15 6.014 2.857 2.217 1.00 0.00 C ATOM 201 O GLY A 15 5.805 2.494 1.076 1.00 0.00 O ATOM 0 H GLY A 15 7.152 4.821 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.747 4.531 3.373 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.045 4.638 2.970 1.00 0.00 H new ATOM 205 N PRO A 16 6.228 2.000 3.185 1.00 0.00 N ATOM 206 CA PRO A 16 6.239 0.523 2.975 1.00 0.00 C ATOM 207 C PRO A 16 4.986 0.012 2.273 1.00 0.00 C ATOM 208 O PRO A 16 3.972 0.678 2.205 1.00 0.00 O ATOM 209 CB PRO A 16 6.302 -0.054 4.387 1.00 0.00 C ATOM 210 CG PRO A 16 6.941 1.005 5.202 1.00 0.00 C ATOM 211 CD PRO A 16 6.499 2.337 4.595 1.00 0.00 C ATOM 0 HA PRO A 16 7.072 0.230 2.335 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.307 -0.294 4.761 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.883 -0.976 4.412 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.634 0.932 6.245 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.027 0.910 5.182 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.612 2.729 5.092 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.276 3.096 4.684 1.00 0.00 H new ATOM 219 N ARG A 17 5.069 -1.174 1.752 1.00 0.00 N ATOM 220 CA ARG A 17 3.925 -1.791 1.045 1.00 0.00 C ATOM 221 C ARG A 17 3.581 -3.114 1.726 1.00 0.00 C ATOM 222 O ARG A 17 4.156 -3.466 2.735 1.00 0.00 O ATOM 223 CB ARG A 17 4.305 -2.053 -0.415 1.00 0.00 C ATOM 224 CG ARG A 17 5.607 -2.870 -0.464 1.00 0.00 C ATOM 225 CD ARG A 17 6.756 -2.012 -1.006 1.00 0.00 C ATOM 226 NE ARG A 17 6.735 -2.046 -2.493 1.00 0.00 N ATOM 227 CZ ARG A 17 7.102 -3.131 -3.115 1.00 0.00 C ATOM 228 NH1 ARG A 17 7.435 -4.190 -2.428 1.00 0.00 N ATOM 229 NH2 ARG A 17 7.128 -3.165 -4.417 1.00 0.00 N ATOM 0 H ARG A 17 5.906 -1.756 1.789 1.00 0.00 H new ATOM 0 HA ARG A 17 3.066 -1.121 1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.504 -2.593 -0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.435 -1.109 -0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.854 -3.232 0.534 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.470 -3.747 -1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.657 -0.986 -0.653 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.711 -2.386 -0.636 1.00 0.00 H new ATOM 0 HE ARG A 17 6.436 -1.227 -3.022 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.407 -4.166 -1.409 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.723 -5.041 -2.911 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.860 -2.340 -4.954 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.416 -4.016 -4.899 1.00 0.00 H new ATOM 243 N CYS A 18 2.650 -3.856 1.196 1.00 0.00 N ATOM 244 CA CYS A 18 2.297 -5.147 1.847 1.00 0.00 C ATOM 245 C CYS A 18 3.481 -6.098 1.827 1.00 0.00 C ATOM 246 O CYS A 18 4.387 -5.977 1.028 1.00 0.00 O ATOM 247 CB CYS A 18 1.127 -5.828 1.133 1.00 0.00 C ATOM 248 SG CYS A 18 0.160 -6.732 2.368 1.00 0.00 S ATOM 0 H CYS A 18 2.125 -3.629 0.352 1.00 0.00 H new ATOM 0 HA CYS A 18 2.014 -4.919 2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.505 -5.087 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.494 -6.509 0.365 1.00 0.00 H new ATOM 253 N CYS A 19 3.459 -7.066 2.696 1.00 0.00 N ATOM 254 CA CYS A 19 4.560 -8.054 2.727 1.00 0.00 C ATOM 255 C CYS A 19 4.511 -8.860 1.430 1.00 0.00 C ATOM 256 O CYS A 19 3.757 -8.571 0.512 1.00 0.00 O ATOM 257 CB CYS A 19 4.378 -9.016 3.911 1.00 0.00 C ATOM 258 SG CYS A 19 5.532 -8.666 5.277 1.00 0.00 S ATOM 0 H CYS A 19 2.723 -7.213 3.386 1.00 0.00 H new ATOM 0 HA CYS A 19 5.513 -7.536 2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.354 -8.946 4.278 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.525 -10.040 3.569 1.00 0.00 H new ATOM 263 N SER A 20 5.296 -9.881 1.359 1.00 0.00 N ATOM 264 CA SER A 20 5.305 -10.723 0.134 1.00 0.00 C ATOM 265 C SER A 20 4.000 -11.504 0.056 1.00 0.00 C ATOM 266 O SER A 20 3.468 -11.948 1.052 1.00 0.00 O ATOM 267 CB SER A 20 6.500 -11.682 0.189 1.00 0.00 C ATOM 268 OG SER A 20 6.149 -12.844 0.932 1.00 0.00 O ATOM 0 H SER A 20 5.937 -10.176 2.095 1.00 0.00 H new ATOM 0 HA SER A 20 5.397 -10.096 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.801 -11.961 -0.821 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.354 -11.188 0.651 1.00 0.00 H new ATOM 0 HG SER A 20 6.914 -13.455 0.964 1.00 0.00 H new ATOM 274 N GLY A 21 3.475 -11.672 -1.123 1.00 0.00 N ATOM 275 CA GLY A 21 2.202 -12.423 -1.261 1.00 0.00 C ATOM 276 C GLY A 21 1.032 -11.452 -1.428 1.00 0.00 C ATOM 277 O GLY A 21 -0.003 -11.827 -1.945 1.00 0.00 O ATOM 0 H GLY A 21 3.872 -11.322 -1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.256 -13.090 -2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.043 -13.048 -0.382 1.00 0.00 H new ATOM 281 N LEU A 22 1.164 -10.206 -1.009 1.00 0.00 N ATOM 282 CA LEU A 22 0.019 -9.263 -1.175 1.00 0.00 C ATOM 283 C LEU A 22 0.528 -7.968 -1.809 1.00 0.00 C ATOM 284 O LEU A 22 1.690 -7.845 -2.140 1.00 0.00 O ATOM 285 CB LEU A 22 -0.609 -8.965 0.187 1.00 0.00 C ATOM 286 CG LEU A 22 -0.613 -10.232 1.061 1.00 0.00 C ATOM 287 CD1 LEU A 22 -1.171 -9.894 2.445 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.484 -11.325 0.413 1.00 0.00 C ATOM 0 H LEU A 22 1.998 -9.816 -0.570 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.737 -9.713 -1.819 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.052 -8.172 0.686 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.629 -8.603 0.054 1.00 0.00 H new ATOM 0 HG LEU A 22 0.409 -10.601 1.153 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.174 -10.791 3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.547 -9.132 2.913 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.189 -9.518 2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.478 -12.215 1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.506 -10.961 0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.085 -11.573 -0.571 1.00 0.00 H new ATOM 300 N LYS A 23 -0.334 -7.006 -1.989 1.00 0.00 N ATOM 301 CA LYS A 23 0.091 -5.724 -2.612 1.00 0.00 C ATOM 302 C LYS A 23 -0.634 -4.568 -1.962 1.00 0.00 C ATOM 303 O LYS A 23 -1.315 -4.724 -0.979 1.00 0.00 O ATOM 304 CB LYS A 23 -0.249 -5.723 -4.100 1.00 0.00 C ATOM 305 CG LYS A 23 -1.752 -5.934 -4.309 1.00 0.00 C ATOM 306 CD LYS A 23 -2.100 -5.616 -5.765 1.00 0.00 C ATOM 307 CE LYS A 23 -3.562 -5.970 -6.042 1.00 0.00 C ATOM 308 NZ LYS A 23 -3.801 -5.939 -7.511 1.00 0.00 N ATOM 0 H LYS A 23 -1.319 -7.054 -1.730 1.00 0.00 H new ATOM 0 HA LYS A 23 1.167 -5.619 -2.475 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.057 -4.778 -4.548 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.308 -6.511 -4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.025 -6.962 -4.072 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.320 -5.291 -3.637 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.929 -4.558 -5.966 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.448 -6.177 -6.434 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.791 -6.959 -5.645 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.222 -5.263 -5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.794 -6.179 -7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.597 -4.987 -7.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.180 -6.630 -7.978 1.00 0.00 H new ATOM 322 N CYS A 24 -0.486 -3.408 -2.523 1.00 0.00 N ATOM 323 CA CYS A 24 -1.156 -2.209 -1.966 1.00 0.00 C ATOM 324 C CYS A 24 -1.941 -1.474 -3.061 1.00 0.00 C ATOM 325 O CYS A 24 -1.381 -0.956 -4.006 1.00 0.00 O ATOM 326 CB CYS A 24 -0.089 -1.286 -1.381 1.00 0.00 C ATOM 327 SG CYS A 24 -0.795 -0.341 -0.017 1.00 0.00 S ATOM 0 H CYS A 24 0.078 -3.237 -3.355 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.859 -2.511 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.761 -1.871 -1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.285 -0.611 -2.151 1.00 0.00 H new ATOM 332 N LYS A 25 -3.242 -1.413 -2.928 1.00 0.00 N ATOM 333 CA LYS A 25 -4.080 -0.699 -3.937 1.00 0.00 C ATOM 334 C LYS A 25 -4.189 0.773 -3.534 1.00 0.00 C ATOM 335 O LYS A 25 -4.379 1.084 -2.382 1.00 0.00 O ATOM 336 CB LYS A 25 -5.451 -1.340 -3.979 1.00 0.00 C ATOM 337 CG LYS A 25 -6.339 -0.630 -5.001 1.00 0.00 C ATOM 338 CD LYS A 25 -7.652 -1.411 -5.153 1.00 0.00 C ATOM 339 CE LYS A 25 -8.778 -0.467 -5.569 1.00 0.00 C ATOM 340 NZ LYS A 25 -9.290 0.248 -4.365 1.00 0.00 N ATOM 0 H LYS A 25 -3.763 -1.831 -2.157 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.629 -0.765 -4.927 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.359 -2.395 -4.238 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.912 -1.293 -2.992 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.544 0.390 -4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.828 -0.563 -5.961 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.532 -2.198 -5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.905 -1.899 -4.212 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.414 0.250 -6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.583 -1.029 -6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.809 1.099 -4.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.927 -0.379 -3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.491 0.523 -3.759 1.00 0.00 H new ATOM 354 N GLU A 26 -4.032 1.680 -4.464 1.00 0.00 N ATOM 355 CA GLU A 26 -4.075 3.124 -4.121 1.00 0.00 C ATOM 356 C GLU A 26 -5.524 3.646 -4.095 1.00 0.00 C ATOM 357 O GLU A 26 -6.262 3.501 -5.047 1.00 0.00 O ATOM 358 CB GLU A 26 -3.265 3.895 -5.179 1.00 0.00 C ATOM 359 CG GLU A 26 -2.249 4.821 -4.506 1.00 0.00 C ATOM 360 CD GLU A 26 -1.291 5.383 -5.558 1.00 0.00 C ATOM 361 OE1 GLU A 26 -0.556 4.598 -6.138 1.00 0.00 O ATOM 362 OE2 GLU A 26 -1.301 6.584 -5.761 1.00 0.00 O ATOM 0 H GLU A 26 -3.875 1.476 -5.451 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.650 3.270 -3.128 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -2.748 3.193 -5.833 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.938 4.479 -5.807 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.765 5.635 -3.998 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.691 4.274 -3.746 1.00 0.00 H new ATOM 369 N LEU A 27 -5.922 4.277 -3.012 1.00 0.00 N ATOM 370 CA LEU A 27 -7.302 4.835 -2.925 1.00 0.00 C ATOM 371 C LEU A 27 -7.250 6.331 -3.269 1.00 0.00 C ATOM 372 O LEU A 27 -8.266 6.968 -3.483 1.00 0.00 O ATOM 373 CB LEU A 27 -7.830 4.679 -1.495 1.00 0.00 C ATOM 374 CG LEU A 27 -8.934 3.608 -1.393 1.00 0.00 C ATOM 375 CD1 LEU A 27 -9.936 3.736 -2.548 1.00 0.00 C ATOM 376 CD2 LEU A 27 -8.308 2.209 -1.400 1.00 0.00 C ATOM 0 H LEU A 27 -5.344 4.427 -2.185 1.00 0.00 H new ATOM 0 HA LEU A 27 -7.956 4.305 -3.618 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.006 4.413 -0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.221 5.635 -1.148 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.470 3.761 -0.457 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.703 2.968 -2.451 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.402 4.721 -2.518 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.415 3.610 -3.497 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.095 1.458 -1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.752 2.064 -2.326 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.632 2.109 -0.551 1.00 0.00 H new ATOM 388 N SER A 28 -6.066 6.891 -3.308 1.00 0.00 N ATOM 389 CA SER A 28 -5.914 8.344 -3.614 1.00 0.00 C ATOM 390 C SER A 28 -4.434 8.662 -3.862 1.00 0.00 C ATOM 391 O SER A 28 -3.653 7.801 -4.216 1.00 0.00 O ATOM 392 CB SER A 28 -6.420 9.163 -2.423 1.00 0.00 C ATOM 393 OG SER A 28 -7.776 8.825 -2.164 1.00 0.00 O ATOM 0 H SER A 28 -5.190 6.396 -3.139 1.00 0.00 H new ATOM 0 HA SER A 28 -6.491 8.595 -4.504 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.809 8.963 -1.543 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.333 10.228 -2.636 1.00 0.00 H new ATOM 0 HG SER A 28 -8.184 8.463 -2.978 1.00 0.00 H new ATOM 399 N ILE A 29 -4.041 9.900 -3.679 1.00 0.00 N ATOM 400 CA ILE A 29 -2.618 10.286 -3.904 1.00 0.00 C ATOM 401 C ILE A 29 -1.692 9.549 -2.932 1.00 0.00 C ATOM 402 O ILE A 29 -0.656 9.048 -3.320 1.00 0.00 O ATOM 403 CB ILE A 29 -2.485 11.784 -3.695 1.00 0.00 C ATOM 404 CG1 ILE A 29 -3.215 12.534 -4.821 1.00 0.00 C ATOM 405 CG2 ILE A 29 -1.008 12.190 -3.652 1.00 0.00 C ATOM 406 CD1 ILE A 29 -2.573 12.230 -6.184 1.00 0.00 C ATOM 0 H ILE A 29 -4.651 10.662 -3.382 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.330 10.015 -4.920 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.940 12.049 -2.741 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.266 12.244 -4.836 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.183 13.607 -4.630 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.931 13.267 -3.502 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.512 11.672 -2.831 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.529 11.920 -4.593 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.106 12.771 -6.966 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.529 12.543 -6.172 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.628 11.159 -6.382 1.00 0.00 H new ATOM 418 N TRP A 30 -2.042 9.482 -1.676 1.00 0.00 N ATOM 419 CA TRP A 30 -1.167 8.782 -0.700 1.00 0.00 C ATOM 420 C TRP A 30 -1.986 7.856 0.205 1.00 0.00 C ATOM 421 O TRP A 30 -1.690 7.695 1.372 1.00 0.00 O ATOM 422 CB TRP A 30 -0.421 9.816 0.139 1.00 0.00 C ATOM 423 CG TRP A 30 -1.251 11.038 0.414 1.00 0.00 C ATOM 424 CD1 TRP A 30 -0.715 12.261 0.638 1.00 0.00 C ATOM 425 CD2 TRP A 30 -2.705 11.212 0.514 1.00 0.00 C ATOM 426 NE1 TRP A 30 -1.728 13.167 0.869 1.00 0.00 N ATOM 427 CE2 TRP A 30 -2.969 12.577 0.804 1.00 0.00 C ATOM 428 CE3 TRP A 30 -3.812 10.349 0.387 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -4.267 13.058 0.958 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -5.118 10.836 0.544 1.00 0.00 C ATOM 431 CH2 TRP A 30 -5.343 12.185 0.830 1.00 0.00 C ATOM 0 H TRP A 30 -2.896 9.882 -1.286 1.00 0.00 H new ATOM 0 HA TRP A 30 -0.451 8.168 -1.246 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -0.120 9.364 1.084 1.00 0.00 H new ATOM 0 HB3 TRP A 30 0.492 10.109 -0.379 1.00 0.00 H new ATOM 0 HD1 TRP A 30 0.340 12.491 0.636 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -1.576 14.156 1.065 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.653 9.304 0.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.437 14.102 1.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -5.956 10.163 0.443 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -6.352 12.550 0.952 1.00 0.00 H new ATOM 442 N ASP A 31 -3.008 7.241 -0.325 1.00 0.00 N ATOM 443 CA ASP A 31 -3.841 6.321 0.499 1.00 0.00 C ATOM 444 C ASP A 31 -3.964 4.990 -0.225 1.00 0.00 C ATOM 445 O ASP A 31 -4.610 4.895 -1.246 1.00 0.00 O ATOM 446 CB ASP A 31 -5.238 6.909 0.676 1.00 0.00 C ATOM 447 CG ASP A 31 -6.075 5.967 1.542 1.00 0.00 C ATOM 448 OD1 ASP A 31 -5.586 4.896 1.862 1.00 0.00 O ATOM 449 OD2 ASP A 31 -7.192 6.332 1.866 1.00 0.00 O ATOM 0 H ASP A 31 -3.302 7.337 -1.297 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.374 6.185 1.474 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.175 7.892 1.143 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.713 7.047 -0.295 1.00 0.00 H new ATOM 454 N SER A 32 -3.350 3.965 0.282 1.00 0.00 N ATOM 455 CA SER A 32 -3.435 2.643 -0.389 1.00 0.00 C ATOM 456 C SER A 32 -3.640 1.569 0.674 1.00 0.00 C ATOM 457 O SER A 32 -3.309 1.771 1.820 1.00 0.00 O ATOM 458 CB SER A 32 -2.131 2.381 -1.132 1.00 0.00 C ATOM 459 OG SER A 32 -1.735 3.564 -1.805 1.00 0.00 O ATOM 0 H SER A 32 -2.791 3.984 1.135 1.00 0.00 H new ATOM 0 HA SER A 32 -4.266 2.628 -1.094 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.356 2.069 -0.432 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.262 1.568 -1.846 1.00 0.00 H new ATOM 0 HG SER A 32 -1.407 4.217 -1.152 1.00 0.00 H new ATOM 465 N ARG A 33 -4.156 0.423 0.317 1.00 0.00 N ATOM 466 CA ARG A 33 -4.339 -0.643 1.336 1.00 0.00 C ATOM 467 C ARG A 33 -3.828 -1.957 0.783 1.00 0.00 C ATOM 468 O ARG A 33 -3.947 -2.240 -0.392 1.00 0.00 O ATOM 469 CB ARG A 33 -5.813 -0.810 1.716 1.00 0.00 C ATOM 470 CG ARG A 33 -6.259 0.302 2.674 1.00 0.00 C ATOM 471 CD ARG A 33 -7.435 -0.216 3.511 1.00 0.00 C ATOM 472 NE ARG A 33 -8.274 0.913 3.990 1.00 0.00 N ATOM 473 CZ ARG A 33 -9.240 0.676 4.836 1.00 0.00 C ATOM 474 NH1 ARG A 33 -9.409 -0.529 5.308 1.00 0.00 N ATOM 475 NH2 ARG A 33 -10.026 1.641 5.221 1.00 0.00 N ATOM 0 H ARG A 33 -4.455 0.183 -0.628 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.782 -0.355 2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.429 -0.790 0.817 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.964 -1.782 2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.434 0.596 3.322 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.555 1.188 2.113 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.040 -0.898 2.914 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.060 -0.784 4.362 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.097 1.862 3.662 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.787 -1.283 5.016 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.163 -0.717 5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.888 2.585 4.861 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.780 1.452 5.882 1.00 0.00 H new ATOM 489 N CYS A 34 -3.267 -2.770 1.624 1.00 0.00 N ATOM 490 CA CYS A 34 -2.755 -4.070 1.142 1.00 0.00 C ATOM 491 C CYS A 34 -3.907 -4.870 0.549 1.00 0.00 C ATOM 492 O CYS A 34 -4.793 -5.309 1.255 1.00 0.00 O ATOM 493 CB CYS A 34 -2.139 -4.842 2.295 1.00 0.00 C ATOM 494 SG CYS A 34 -1.742 -6.514 1.749 1.00 0.00 S ATOM 0 H CYS A 34 -3.142 -2.590 2.620 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.993 -3.901 0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.238 -4.338 2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.832 -4.877 3.136 1.00 0.00 H new ATOM 499 N LEU A 35 -3.912 -5.061 -0.741 1.00 0.00 N ATOM 500 CA LEU A 35 -5.027 -5.835 -1.372 1.00 0.00 C ATOM 501 C LEU A 35 -4.449 -6.761 -2.449 1.00 0.00 C ATOM 502 O LEU A 35 -4.990 -6.882 -3.528 1.00 0.00 O ATOM 503 CB LEU A 35 -6.042 -4.858 -2.005 1.00 0.00 C ATOM 504 CG LEU A 35 -7.307 -4.732 -1.127 1.00 0.00 C ATOM 505 CD1 LEU A 35 -7.064 -3.736 0.019 1.00 0.00 C ATOM 506 CD2 LEU A 35 -8.491 -4.243 -1.983 1.00 0.00 C ATOM 0 H LEU A 35 -3.199 -4.719 -1.385 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.536 -6.433 -0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.581 -3.878 -2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.318 -5.208 -3.000 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.538 -5.711 -0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.964 -3.657 0.629 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.236 -4.086 0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -6.820 -2.758 -0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.380 -4.156 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.252 -3.270 -2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.679 -4.957 -2.785 1.00 0.00 H new