USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 159:sc= 0.6 (180deg=0.371) USER MOD Single : A 1 CYS SG : rot 46:sc= 0.405 USER MOD Single : A 3 LYS NZ :NH3+ 170:sc= -0.392 (180deg=-0.65) USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= -0.138 (180deg=-0.642) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= -0.0202 (180deg=-0.209) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0177 USER MOD Single : A 18 CYS SG : rot 2:sc= 0.597 USER MOD Single : A 23 ASN : amide:sc= -3.84! C(o=-3.8!,f=-7.8!) USER MOD Single : A 25 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 SER OG : rot -110:sc=0.000558 USER MOD Single : A 30 SER OG : rot 180:sc= -0.0541 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.841 3.026 -4.221 1.00 0.00 N ATOM 2 CA CYS A 1 4.908 2.446 -5.169 1.00 0.00 C ATOM 3 C CYS A 1 5.374 1.055 -5.589 1.00 0.00 C ATOM 4 O CYS A 1 6.495 0.889 -6.075 1.00 0.00 O ATOM 5 CB CYS A 1 4.777 3.355 -6.391 1.00 0.00 C ATOM 6 SG CYS A 1 4.374 5.073 -5.985 1.00 0.00 S ATOM 0 H3 CYS A 1 5.730 4.060 -4.213 1.00 0.00 H new ATOM 0 HA CYS A 1 3.932 2.352 -4.692 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.713 3.334 -6.950 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.004 2.956 -7.048 1.00 0.00 H new ATOM 0 HG CYS A 1 5.125 5.474 -5.003 1.00 0.00 H new ATOM 12 N PRO A 2 4.528 0.035 -5.399 1.00 0.00 N ATOM 13 CA PRO A 2 4.861 -1.341 -5.757 1.00 0.00 C ATOM 14 C PRO A 2 4.882 -1.549 -7.268 1.00 0.00 C ATOM 15 O PRO A 2 3.870 -1.369 -7.942 1.00 0.00 O ATOM 16 CB PRO A 2 3.737 -2.175 -5.119 1.00 0.00 C ATOM 17 CG PRO A 2 2.989 -1.234 -4.233 1.00 0.00 C ATOM 18 CD PRO A 2 3.186 0.133 -4.819 1.00 0.00 C ATOM 0 HA PRO A 2 5.856 -1.619 -5.409 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.083 -2.599 -5.881 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.144 -3.010 -4.549 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.931 -1.493 -4.194 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.366 -1.278 -3.211 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.433 0.364 -5.573 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.127 0.913 -4.060 1.00 0.00 H new ATOM 26 N LYS A 3 6.037 -1.938 -7.795 1.00 0.00 N ATOM 27 CA LYS A 3 6.190 -2.179 -9.228 1.00 0.00 C ATOM 28 C LYS A 3 5.642 -3.552 -9.622 1.00 0.00 C ATOM 29 O LYS A 3 6.267 -4.283 -10.401 1.00 0.00 O ATOM 30 CB LYS A 3 7.662 -2.071 -9.635 1.00 0.00 C ATOM 31 CG LYS A 3 8.595 -2.939 -8.798 1.00 0.00 C ATOM 32 CD LYS A 3 9.913 -3.206 -9.513 1.00 0.00 C ATOM 33 CE LYS A 3 9.823 -4.412 -10.445 1.00 0.00 C ATOM 34 NZ LYS A 3 8.811 -4.232 -11.526 1.00 0.00 N ATOM 0 H LYS A 3 6.885 -2.094 -7.251 1.00 0.00 H new ATOM 0 HA LYS A 3 5.616 -1.417 -9.755 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.761 -2.352 -10.683 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.977 -1.031 -9.553 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.792 -2.447 -7.845 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.105 -3.886 -8.573 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.199 -2.325 -10.087 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.698 -3.375 -8.776 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.800 -4.592 -10.894 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.572 -5.298 -9.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.908 -4.997 -12.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.856 -4.257 -11.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.963 -3.316 -11.994 1.00 0.00 H new ATOM 48 N ILE A 4 4.483 -3.895 -9.084 1.00 0.00 N ATOM 49 CA ILE A 4 3.843 -5.169 -9.366 1.00 0.00 C ATOM 50 C ILE A 4 2.327 -5.035 -9.215 1.00 0.00 C ATOM 51 O ILE A 4 1.848 -4.294 -8.355 1.00 0.00 O ATOM 52 CB ILE A 4 4.390 -6.285 -8.437 1.00 0.00 C ATOM 53 CG1 ILE A 4 3.725 -7.634 -8.737 1.00 0.00 C ATOM 54 CG2 ILE A 4 4.209 -5.913 -6.974 1.00 0.00 C ATOM 55 CD1 ILE A 4 4.052 -8.183 -10.110 1.00 0.00 C ATOM 0 H ILE A 4 3.961 -3.300 -8.441 1.00 0.00 H new ATOM 0 HA ILE A 4 4.072 -5.451 -10.394 1.00 0.00 H new ATOM 0 HB ILE A 4 5.457 -6.384 -8.635 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.035 -8.357 -7.983 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.644 -7.524 -8.648 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.601 -6.712 -6.344 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.747 -4.989 -6.764 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.149 -5.771 -6.763 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.546 -9.138 -10.250 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.716 -7.480 -10.872 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.129 -8.326 -10.197 1.00 0.00 H new ATOM 67 N LEU A 5 1.586 -5.740 -10.066 1.00 0.00 N ATOM 68 CA LEU A 5 0.125 -5.706 -10.051 1.00 0.00 C ATOM 69 C LEU A 5 -0.429 -6.403 -8.803 1.00 0.00 C ATOM 70 O LEU A 5 -0.941 -7.522 -8.877 1.00 0.00 O ATOM 71 CB LEU A 5 -0.419 -6.379 -11.316 1.00 0.00 C ATOM 72 CG LEU A 5 -1.894 -6.111 -11.618 1.00 0.00 C ATOM 73 CD1 LEU A 5 -2.093 -4.664 -12.039 1.00 0.00 C ATOM 74 CD2 LEU A 5 -2.398 -7.058 -12.697 1.00 0.00 C ATOM 0 H LEU A 5 1.979 -6.349 -10.783 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.197 -4.665 -10.027 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.175 -6.047 -12.168 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.274 -7.455 -11.226 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.472 -6.288 -10.711 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.148 -4.488 -12.251 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.769 -4.003 -11.235 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.505 -4.461 -12.934 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.449 -6.853 -12.899 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.818 -6.913 -13.609 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.288 -8.088 -12.358 1.00 0.00 H new ATOM 86 N LYS A 6 -0.310 -5.743 -7.661 1.00 0.00 N ATOM 87 CA LYS A 6 -0.778 -6.294 -6.395 1.00 0.00 C ATOM 88 C LYS A 6 -2.236 -5.948 -6.121 1.00 0.00 C ATOM 89 O LYS A 6 -2.548 -5.285 -5.131 1.00 0.00 O ATOM 90 CB LYS A 6 0.095 -5.798 -5.241 1.00 0.00 C ATOM 91 CG LYS A 6 1.327 -6.649 -5.000 1.00 0.00 C ATOM 92 CD LYS A 6 2.120 -6.151 -3.802 1.00 0.00 C ATOM 93 CE LYS A 6 3.141 -7.179 -3.348 1.00 0.00 C ATOM 94 NZ LYS A 6 2.491 -8.443 -2.907 1.00 0.00 N ATOM 0 H LYS A 6 0.110 -4.817 -7.584 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.702 -7.379 -6.472 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.406 -4.774 -5.447 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.502 -5.773 -4.330 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.029 -7.685 -4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.959 -6.636 -5.888 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.627 -5.222 -4.060 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.439 -5.925 -2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.832 -7.391 -4.164 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.731 -6.768 -2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.886 -8.735 -1.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.467 -8.291 -2.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.665 -9.187 -3.612 1.00 0.00 H new ATOM 108 N LYS A 7 -3.126 -6.415 -6.989 1.00 0.00 N ATOM 109 CA LYS A 7 -4.553 -6.171 -6.815 1.00 0.00 C ATOM 110 C LYS A 7 -5.089 -7.047 -5.684 1.00 0.00 C ATOM 111 O LYS A 7 -4.818 -8.251 -5.635 1.00 0.00 O ATOM 112 CB LYS A 7 -5.338 -6.419 -8.119 1.00 0.00 C ATOM 113 CG LYS A 7 -5.343 -7.863 -8.614 1.00 0.00 C ATOM 114 CD LYS A 7 -3.994 -8.277 -9.187 1.00 0.00 C ATOM 115 CE LYS A 7 -4.040 -9.670 -9.792 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.931 -9.726 -10.983 1.00 0.00 N ATOM 0 H LYS A 7 -2.887 -6.962 -7.816 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.691 -5.122 -6.554 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.370 -6.100 -7.969 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.920 -5.786 -8.901 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.606 -8.527 -7.791 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.112 -7.982 -9.377 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.687 -7.560 -9.949 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.241 -8.248 -8.400 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.033 -9.976 -10.076 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.390 -10.380 -9.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.759 -10.609 -11.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.924 -9.694 -10.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.734 -8.914 -11.603 1.00 0.00 H new ATOM 130 N CYS A 8 -5.819 -6.437 -4.767 1.00 0.00 N ATOM 131 CA CYS A 8 -6.363 -7.155 -3.622 1.00 0.00 C ATOM 132 C CYS A 8 -7.882 -7.099 -3.600 1.00 0.00 C ATOM 133 O CYS A 8 -8.507 -6.435 -4.427 1.00 0.00 O ATOM 134 CB CYS A 8 -5.835 -6.531 -2.330 1.00 0.00 C ATOM 135 SG CYS A 8 -6.689 -4.987 -1.866 1.00 0.00 S ATOM 0 H CYS A 8 -6.051 -5.444 -4.791 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.052 -8.196 -3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.938 -7.252 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.770 -6.328 -2.443 1.00 0.00 H new ATOM 140 N ARG A 9 -8.461 -7.766 -2.611 1.00 0.00 N ATOM 141 CA ARG A 9 -9.899 -7.760 -2.416 1.00 0.00 C ATOM 142 C ARG A 9 -10.170 -7.449 -0.946 1.00 0.00 C ATOM 143 O ARG A 9 -11.299 -7.542 -0.462 1.00 0.00 O ATOM 144 CB ARG A 9 -10.551 -9.094 -2.839 1.00 0.00 C ATOM 145 CG ARG A 9 -10.348 -10.253 -1.871 1.00 0.00 C ATOM 146 CD ARG A 9 -8.936 -10.810 -1.927 1.00 0.00 C ATOM 147 NE ARG A 9 -8.622 -11.420 -3.218 1.00 0.00 N ATOM 148 CZ ARG A 9 -7.441 -11.969 -3.507 1.00 0.00 C ATOM 149 NH1 ARG A 9 -6.459 -11.955 -2.609 1.00 0.00 N ATOM 150 NH2 ARG A 9 -7.238 -12.525 -4.697 1.00 0.00 N ATOM 0 H ARG A 9 -7.948 -8.322 -1.927 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.348 -6.997 -3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.621 -8.932 -2.967 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.154 -9.381 -3.812 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.564 -9.918 -0.856 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.059 -11.046 -2.103 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.225 -10.009 -1.726 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.811 -11.552 -1.139 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.345 -11.426 -3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.608 -11.524 -1.697 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.557 -12.376 -2.833 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.986 -12.532 -5.391 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.334 -12.944 -4.917 1.00 0.00 H new ATOM 164 N ARG A 10 -9.093 -7.064 -0.257 1.00 0.00 N ATOM 165 CA ARG A 10 -9.122 -6.701 1.155 1.00 0.00 C ATOM 166 C ARG A 10 -7.751 -6.198 1.583 1.00 0.00 C ATOM 167 O ARG A 10 -6.784 -6.271 0.829 1.00 0.00 O ATOM 168 CB ARG A 10 -9.525 -7.878 2.054 1.00 0.00 C ATOM 169 CG ARG A 10 -8.489 -8.990 2.116 1.00 0.00 C ATOM 170 CD ARG A 10 -8.855 -10.043 3.148 1.00 0.00 C ATOM 171 NE ARG A 10 -9.960 -10.902 2.713 1.00 0.00 N ATOM 172 CZ ARG A 10 -9.850 -11.863 1.792 1.00 0.00 C ATOM 173 NH1 ARG A 10 -8.690 -12.078 1.171 1.00 0.00 N ATOM 174 NH2 ARG A 10 -10.910 -12.606 1.482 1.00 0.00 N ATOM 0 H ARG A 10 -8.165 -6.996 -0.674 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.873 -5.919 1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.706 -7.507 3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.467 -8.292 1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.398 -9.458 1.136 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.514 -8.566 2.359 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.981 -10.660 3.357 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.128 -9.551 4.082 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.874 -10.756 3.142 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.876 -11.506 1.398 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.616 -12.814 0.469 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -11.802 -12.441 1.947 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.830 -13.341 0.779 1.00 0.00 H new ATOM 188 N ASP A 11 -7.681 -5.698 2.796 1.00 0.00 N ATOM 189 CA ASP A 11 -6.438 -5.172 3.354 1.00 0.00 C ATOM 190 C ASP A 11 -5.434 -6.287 3.650 1.00 0.00 C ATOM 191 O ASP A 11 -4.240 -6.144 3.386 1.00 0.00 O ATOM 192 CB ASP A 11 -6.736 -4.402 4.643 1.00 0.00 C ATOM 193 CG ASP A 11 -7.413 -5.275 5.683 1.00 0.00 C ATOM 194 OD1 ASP A 11 -8.525 -5.776 5.403 1.00 0.00 O ATOM 195 OD2 ASP A 11 -6.820 -5.495 6.756 1.00 0.00 O ATOM 0 H ASP A 11 -8.478 -5.641 3.429 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.996 -4.507 2.612 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.806 -4.006 5.052 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.374 -3.548 4.416 1.00 0.00 H new ATOM 200 N SER A 12 -5.932 -7.373 4.232 1.00 0.00 N ATOM 201 CA SER A 12 -5.109 -8.515 4.631 1.00 0.00 C ATOM 202 C SER A 12 -4.355 -9.177 3.471 1.00 0.00 C ATOM 203 O SER A 12 -3.447 -9.973 3.704 1.00 0.00 O ATOM 204 CB SER A 12 -5.993 -9.549 5.325 1.00 0.00 C ATOM 205 OG SER A 12 -6.919 -8.921 6.197 1.00 0.00 O ATOM 0 H SER A 12 -6.923 -7.489 4.442 1.00 0.00 H new ATOM 0 HA SER A 12 -4.345 -8.129 5.306 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.530 -10.134 4.578 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.371 -10.245 5.888 1.00 0.00 H new ATOM 0 HG SER A 12 -7.475 -9.602 6.629 1.00 0.00 H new ATOM 211 N ASP A 13 -4.723 -8.863 2.232 1.00 0.00 N ATOM 212 CA ASP A 13 -4.048 -9.457 1.073 1.00 0.00 C ATOM 213 C ASP A 13 -2.613 -8.959 0.963 1.00 0.00 C ATOM 214 O ASP A 13 -1.772 -9.584 0.314 1.00 0.00 O ATOM 215 CB ASP A 13 -4.775 -9.136 -0.233 1.00 0.00 C ATOM 216 CG ASP A 13 -6.165 -9.725 -0.315 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.330 -10.947 -0.100 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.102 -8.972 -0.627 1.00 0.00 O ATOM 0 H ASP A 13 -5.473 -8.211 2.002 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.056 -10.536 1.229 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.841 -8.054 -0.345 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.183 -9.507 -1.069 1.00 0.00 H new ATOM 223 N CYS A 14 -2.337 -7.824 1.584 1.00 0.00 N ATOM 224 CA CYS A 14 -1.008 -7.247 1.537 1.00 0.00 C ATOM 225 C CYS A 14 -0.357 -7.321 2.917 1.00 0.00 C ATOM 226 O CYS A 14 -1.024 -7.134 3.934 1.00 0.00 O ATOM 227 CB CYS A 14 -1.082 -5.797 1.050 1.00 0.00 C ATOM 228 SG CYS A 14 0.382 -5.249 0.105 1.00 0.00 S ATOM 0 H CYS A 14 -3.015 -7.287 2.125 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.396 -7.815 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.968 -5.680 0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.210 -5.142 1.912 1.00 0.00 H new ATOM 233 N PRO A 15 0.956 -7.603 2.967 1.00 0.00 N ATOM 234 CA PRO A 15 1.702 -7.705 4.227 1.00 0.00 C ATOM 235 C PRO A 15 1.701 -6.392 5.005 1.00 0.00 C ATOM 236 O PRO A 15 1.353 -5.343 4.464 1.00 0.00 O ATOM 237 CB PRO A 15 3.124 -8.066 3.785 1.00 0.00 C ATOM 238 CG PRO A 15 3.199 -7.660 2.354 1.00 0.00 C ATOM 239 CD PRO A 15 1.815 -7.843 1.801 1.00 0.00 C ATOM 0 HA PRO A 15 1.259 -8.439 4.900 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.868 -7.541 4.384 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.315 -9.133 3.903 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.524 -6.624 2.259 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.920 -8.271 1.812 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.607 -7.139 0.995 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.672 -8.844 1.395 1.00 0.00 H new ATOM 247 N GLY A 16 2.089 -6.461 6.278 1.00 0.00 N ATOM 248 CA GLY A 16 2.115 -5.279 7.135 1.00 0.00 C ATOM 249 C GLY A 16 3.158 -4.238 6.744 1.00 0.00 C ATOM 250 O GLY A 16 3.533 -3.401 7.560 1.00 0.00 O ATOM 0 H GLY A 16 2.389 -7.321 6.737 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.130 -4.812 7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.302 -5.594 8.162 1.00 0.00 H new ATOM 254 N ALA A 17 3.602 -4.274 5.497 1.00 0.00 N ATOM 255 CA ALA A 17 4.573 -3.314 4.994 1.00 0.00 C ATOM 256 C ALA A 17 3.851 -2.067 4.487 1.00 0.00 C ATOM 257 O ALA A 17 4.390 -0.964 4.514 1.00 0.00 O ATOM 258 CB ALA A 17 5.413 -3.937 3.890 1.00 0.00 C ATOM 0 H ALA A 17 3.302 -4.965 4.809 1.00 0.00 H new ATOM 0 HA ALA A 17 5.242 -3.026 5.805 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.134 -3.206 3.525 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.943 -4.805 4.282 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.765 -4.247 3.071 1.00 0.00 H new ATOM 264 N CYS A 18 2.619 -2.271 4.034 1.00 0.00 N ATOM 265 CA CYS A 18 1.764 -1.210 3.519 1.00 0.00 C ATOM 266 C CYS A 18 0.320 -1.661 3.658 1.00 0.00 C ATOM 267 O CYS A 18 0.056 -2.728 4.207 1.00 0.00 O ATOM 268 CB CYS A 18 2.072 -0.918 2.045 1.00 0.00 C ATOM 269 SG CYS A 18 3.769 -0.385 1.715 1.00 0.00 S ATOM 0 H CYS A 18 2.181 -3.192 4.014 1.00 0.00 H new ATOM 0 HA CYS A 18 1.942 -0.295 4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.868 -1.816 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.389 -0.146 1.692 1.00 0.00 H new ATOM 0 HG CYS A 18 4.447 -0.385 2.824 1.00 0.00 H new ATOM 275 N ILE A 19 -0.608 -0.873 3.156 1.00 0.00 N ATOM 276 CA ILE A 19 -2.018 -1.239 3.234 1.00 0.00 C ATOM 277 C ILE A 19 -2.669 -1.134 1.869 1.00 0.00 C ATOM 278 O ILE A 19 -2.271 -0.307 1.048 1.00 0.00 O ATOM 279 CB ILE A 19 -2.826 -0.387 4.251 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.790 1.113 3.904 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.327 -0.628 5.670 1.00 0.00 C ATOM 282 CD1 ILE A 19 -1.508 1.822 4.296 1.00 0.00 C ATOM 0 H ILE A 19 -0.421 0.017 2.693 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.038 -2.269 3.589 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.866 -0.706 4.190 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.939 1.228 2.830 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.628 1.607 4.397 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.906 -0.022 6.367 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.443 -1.682 5.922 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.275 -0.353 5.737 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.572 2.873 4.014 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.364 1.744 5.374 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.665 1.359 3.783 1.00 0.00 H new ATOM 294 N CYS A 20 -3.660 -1.971 1.614 1.00 0.00 N ATOM 295 CA CYS A 20 -4.339 -1.934 0.333 1.00 0.00 C ATOM 296 C CYS A 20 -5.281 -0.738 0.306 1.00 0.00 C ATOM 297 O CYS A 20 -6.139 -0.591 1.177 1.00 0.00 O ATOM 298 CB CYS A 20 -5.106 -3.231 0.058 1.00 0.00 C ATOM 299 SG CYS A 20 -5.200 -3.626 -1.716 1.00 0.00 S ATOM 0 H CYS A 20 -4.007 -2.674 2.266 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.592 -1.834 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.622 -4.054 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.115 -3.144 0.461 1.00 0.00 H new ATOM 304 N ARG A 21 -5.095 0.129 -0.674 1.00 0.00 N ATOM 305 CA ARG A 21 -5.906 1.328 -0.799 1.00 0.00 C ATOM 306 C ARG A 21 -7.253 1.019 -1.446 1.00 0.00 C ATOM 307 O ARG A 21 -7.494 -0.100 -1.899 1.00 0.00 O ATOM 308 CB ARG A 21 -5.151 2.389 -1.602 1.00 0.00 C ATOM 309 CG ARG A 21 -3.721 2.596 -1.129 1.00 0.00 C ATOM 310 CD ARG A 21 -2.983 3.614 -1.986 1.00 0.00 C ATOM 311 NE ARG A 21 -3.397 4.992 -1.704 1.00 0.00 N ATOM 312 CZ ARG A 21 -3.051 5.671 -0.603 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.254 5.117 0.309 1.00 0.00 N ATOM 314 NH2 ARG A 21 -3.491 6.913 -0.424 1.00 0.00 N ATOM 0 H ARG A 21 -4.385 0.024 -1.399 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.102 1.715 0.201 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.141 2.100 -2.653 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.689 3.335 -1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.726 2.930 -0.092 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.189 1.645 -1.155 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.911 3.518 -1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.159 3.393 -3.039 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.986 5.463 -2.390 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.903 4.169 0.171 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.995 5.640 1.145 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.091 7.347 -1.125 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.228 7.431 0.414 1.00 0.00 H new ATOM 328 N GLY A 22 -8.126 2.023 -1.473 1.00 0.00 N ATOM 329 CA GLY A 22 -9.457 1.873 -2.045 1.00 0.00 C ATOM 330 C GLY A 22 -9.461 1.422 -3.497 1.00 0.00 C ATOM 331 O GLY A 22 -10.444 0.855 -3.966 1.00 0.00 O ATOM 0 H GLY A 22 -7.932 2.953 -1.103 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.017 1.152 -1.450 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.983 2.825 -1.970 1.00 0.00 H new ATOM 335 N ASN A 23 -8.370 1.676 -4.211 1.00 0.00 N ATOM 336 CA ASN A 23 -8.268 1.289 -5.618 1.00 0.00 C ATOM 337 C ASN A 23 -8.003 -0.210 -5.768 1.00 0.00 C ATOM 338 O ASN A 23 -7.926 -0.723 -6.883 1.00 0.00 O ATOM 339 CB ASN A 23 -7.180 2.099 -6.335 1.00 0.00 C ATOM 340 CG ASN A 23 -5.799 1.909 -5.735 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.570 2.211 -4.566 1.00 0.00 O ATOM 342 ND2 ASN A 23 -4.867 1.419 -6.535 1.00 0.00 N ATOM 0 H ASN A 23 -7.544 2.147 -3.842 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.227 1.510 -6.086 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.155 1.811 -7.386 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.442 3.157 -6.300 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.918 1.280 -6.187 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.097 1.180 -7.500 1.00 0.00 H new ATOM 349 N GLY A 24 -7.887 -0.903 -4.642 1.00 0.00 N ATOM 350 CA GLY A 24 -7.663 -2.338 -4.658 1.00 0.00 C ATOM 351 C GLY A 24 -6.221 -2.728 -4.923 1.00 0.00 C ATOM 352 O GLY A 24 -5.959 -3.772 -5.519 1.00 0.00 O ATOM 0 H GLY A 24 -7.945 -0.493 -3.710 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.973 -2.756 -3.700 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.298 -2.787 -5.422 1.00 0.00 H new ATOM 356 N TYR A 25 -5.282 -1.915 -4.455 1.00 0.00 N ATOM 357 CA TYR A 25 -3.860 -2.209 -4.623 1.00 0.00 C ATOM 358 C TYR A 25 -3.084 -1.757 -3.399 1.00 0.00 C ATOM 359 O TYR A 25 -3.514 -0.859 -2.671 1.00 0.00 O ATOM 360 CB TYR A 25 -3.254 -1.542 -5.862 1.00 0.00 C ATOM 361 CG TYR A 25 -3.799 -2.040 -7.186 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.019 -1.597 -7.682 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.078 -2.951 -7.946 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.508 -2.053 -8.890 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.560 -3.411 -9.156 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.775 -2.959 -9.623 1.00 0.00 C ATOM 367 OH TYR A 25 -5.259 -3.418 -10.827 1.00 0.00 O ATOM 0 H TYR A 25 -5.477 -1.047 -3.956 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.784 -3.289 -4.753 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.423 -0.467 -5.797 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.175 -1.696 -5.849 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.595 -0.883 -7.112 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.124 -3.306 -7.585 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.460 -1.701 -9.258 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.987 -4.122 -9.733 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.816 -2.726 -11.241 1.00 0.00 H new ATOM 377 N CYS A 26 -1.944 -2.386 -3.183 1.00 0.00 N ATOM 378 CA CYS A 26 -1.083 -2.072 -2.046 1.00 0.00 C ATOM 379 C CYS A 26 -0.549 -0.646 -2.131 1.00 0.00 C ATOM 380 O CYS A 26 -0.157 -0.181 -3.201 1.00 0.00 O ATOM 381 CB CYS A 26 0.096 -3.047 -1.977 1.00 0.00 C ATOM 382 SG CYS A 26 -0.369 -4.793 -1.728 1.00 0.00 S ATOM 0 H CYS A 26 -1.585 -3.127 -3.785 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.689 -2.167 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.670 -2.967 -2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.755 -2.742 -1.164 1.00 0.00 H new ATOM 387 N GLY A 27 -0.538 0.040 -0.998 1.00 0.00 N ATOM 388 CA GLY A 27 -0.050 1.398 -0.958 1.00 0.00 C ATOM 389 C GLY A 27 0.469 1.773 0.414 1.00 0.00 C ATOM 390 O GLY A 27 -0.081 1.342 1.432 1.00 0.00 O ATOM 0 H GLY A 27 -0.861 -0.324 -0.102 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.746 1.519 -1.693 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.852 2.080 -1.241 1.00 0.00 H new ATOM 394 N SER A 28 1.530 2.563 0.440 1.00 0.00 N ATOM 395 CA SER A 28 2.133 3.001 1.688 1.00 0.00 C ATOM 396 C SER A 28 1.212 3.980 2.410 1.00 0.00 C ATOM 397 O SER A 28 0.494 4.756 1.767 1.00 0.00 O ATOM 398 CB SER A 28 3.486 3.655 1.403 1.00 0.00 C ATOM 399 OG SER A 28 3.364 4.660 0.407 1.00 0.00 O ATOM 0 H SER A 28 1.995 2.916 -0.396 1.00 0.00 H new ATOM 0 HA SER A 28 2.284 2.135 2.333 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.883 4.092 2.319 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.199 2.898 1.076 1.00 0.00 H new ATOM 0 HG SER A 28 3.803 4.360 -0.416 1.00 0.00 H new ATOM 405 N GLY A 29 1.239 3.948 3.735 1.00 0.00 N ATOM 406 CA GLY A 29 0.413 4.848 4.515 1.00 0.00 C ATOM 407 C GLY A 29 0.916 6.269 4.421 1.00 0.00 C ATOM 408 O GLY A 29 0.205 7.172 3.981 1.00 0.00 O ATOM 0 H GLY A 29 1.819 3.314 4.285 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.617 4.800 4.161 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.407 4.529 5.557 1.00 0.00 H new ATOM 412 N SER A 30 2.161 6.449 4.818 1.00 0.00 N ATOM 413 CA SER A 30 2.823 7.744 4.773 1.00 0.00 C ATOM 414 C SER A 30 4.321 7.511 4.709 1.00 0.00 C ATOM 415 O SER A 30 5.130 8.354 5.097 1.00 0.00 O ATOM 416 CB SER A 30 2.462 8.582 6.004 1.00 0.00 C ATOM 417 OG SER A 30 1.061 8.786 6.092 1.00 0.00 O ATOM 0 H SER A 30 2.747 5.698 5.183 1.00 0.00 H new ATOM 0 HA SER A 30 2.493 8.296 3.893 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.817 8.081 6.905 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.970 9.545 5.954 1.00 0.00 H new ATOM 0 HG SER A 30 0.858 9.322 6.887 1.00 0.00 H new ATOM 423 N ASP A 31 4.663 6.331 4.221 1.00 0.00 N ATOM 424 CA ASP A 31 6.044 5.886 4.090 1.00 0.00 C ATOM 425 C ASP A 31 6.706 6.512 2.867 1.00 0.00 C ATOM 426 O ASP A 31 7.268 5.814 2.022 1.00 0.00 O ATOM 427 CB ASP A 31 6.084 4.356 3.983 1.00 0.00 C ATOM 428 CG ASP A 31 5.061 3.682 4.882 1.00 0.00 C ATOM 429 OD1 ASP A 31 3.840 3.840 4.622 1.00 0.00 O ATOM 430 OD2 ASP A 31 5.465 3.014 5.848 1.00 0.00 O ATOM 0 H ASP A 31 3.981 5.644 3.899 1.00 0.00 H new ATOM 0 HA ASP A 31 6.596 6.204 4.974 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.903 4.063 2.949 1.00 0.00 H new ATOM 0 HB3 ASP A 31 7.081 4.003 4.245 1.00 0.00 H new ATOM 435 N GLY A 32 6.619 7.833 2.770 1.00 0.00 N ATOM 436 CA GLY A 32 7.196 8.552 1.648 1.00 0.00 C ATOM 437 C GLY A 32 6.353 8.437 0.394 1.00 0.00 C ATOM 438 O GLY A 32 6.007 9.440 -0.226 1.00 0.00 O ATOM 0 H GLY A 32 6.153 8.426 3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.308 9.604 1.912 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.195 8.166 1.448 1.00 0.00 H new ATOM 442 N GLY A 33 6.019 7.210 0.028 1.00 0.00 N ATOM 443 CA GLY A 33 5.213 6.974 -1.151 1.00 0.00 C ATOM 444 C GLY A 33 5.767 5.852 -2.002 1.00 0.00 C ATOM 445 O GLY A 33 5.831 5.967 -3.227 1.00 0.00 O ATOM 0 H GLY A 33 6.294 6.366 0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.194 6.732 -0.851 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.162 7.887 -1.744 1.00 0.00 H new ATOM 449 N VAL A 34 6.171 4.763 -1.356 1.00 0.00 N ATOM 450 CA VAL A 34 6.721 3.622 -2.065 1.00 0.00 C ATOM 451 C VAL A 34 5.649 2.950 -2.920 1.00 0.00 C ATOM 452 O VAL A 34 4.670 2.396 -2.416 1.00 0.00 O ATOM 453 CB VAL A 34 7.376 2.600 -1.100 1.00 0.00 C ATOM 454 CG1 VAL A 34 6.419 2.176 0.005 1.00 0.00 C ATOM 455 CG2 VAL A 34 7.885 1.385 -1.865 1.00 0.00 C ATOM 0 H VAL A 34 6.126 4.650 -0.343 1.00 0.00 H new ATOM 0 HA VAL A 34 7.506 3.995 -2.722 1.00 0.00 H new ATOM 0 HB VAL A 34 8.225 3.094 -0.628 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.914 1.460 0.660 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.120 3.051 0.583 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.536 1.714 -0.436 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.341 0.681 -1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.052 0.902 -2.376 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.627 1.701 -2.598 1.00 0.00 H new TER 465 VAL A 34