USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 303 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= -0.218 K(o=-0.22,f=-3.8!) USER MOD Single : A 7 LYS NZ :NH3+ 147:sc= -1.03 (180deg=-2.84!) USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= -0.016 (180deg=-0.209) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0507 K(o=0.051,f=-3.2!) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0395) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0158 (180deg=-0.223) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -168:sc= -0.0445 (180deg=-0.247) USER MOD Single : A 30 ASN : amide:sc= -0.23 X(o=-0.23,f=-0.032) USER MOD Single : A 32 LYS NZ :NH3+ 166:sc= -0.351 (180deg=-0.694) USER MOD Single : A 34 HIS :FLIP no HD1:sc= -0.0267 F(o=-0.72,f=-0.027) USER MOD Single : A 36 THR OG1 : rot 11:sc= 0.0983 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 5.033 -7.265 2.180 1.00 0.00 N ATOM 11 CA VAL A 2 4.333 -7.702 0.972 1.00 0.00 C ATOM 12 C VAL A 2 4.503 -6.637 -0.091 1.00 0.00 C ATOM 13 O VAL A 2 4.406 -5.466 0.244 1.00 0.00 O ATOM 14 CB VAL A 2 2.824 -7.966 1.252 1.00 0.00 C ATOM 15 CG1 VAL A 2 2.035 -8.224 -0.064 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.651 -9.175 2.214 1.00 0.00 C ATOM 0 HA VAL A 2 4.761 -8.644 0.629 1.00 0.00 H new ATOM 0 HB VAL A 2 2.418 -7.070 1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.986 -8.404 0.170 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.117 -7.353 -0.714 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.449 -9.096 -0.571 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.590 -9.345 2.398 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.088 -10.065 1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.154 -8.964 3.158 1.00 0.00 H new ATOM 26 N ILE A 3 4.753 -7.038 -1.362 1.00 0.00 N ATOM 27 CA ILE A 3 4.961 -6.087 -2.447 1.00 0.00 C ATOM 28 C ILE A 3 3.797 -6.269 -3.399 1.00 0.00 C ATOM 29 O ILE A 3 3.366 -7.405 -3.519 1.00 0.00 O ATOM 30 CB ILE A 3 6.275 -6.446 -3.212 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.455 -6.849 -2.271 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.662 -5.313 -4.203 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.920 -5.729 -1.309 1.00 0.00 C ATOM 0 H ILE A 3 4.813 -8.016 -1.646 1.00 0.00 H new ATOM 0 HA ILE A 3 5.032 -5.068 -2.067 1.00 0.00 H new ATOM 0 HB ILE A 3 6.066 -7.344 -3.794 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.154 -7.715 -1.682 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.302 -7.159 -2.883 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.580 -5.584 -4.725 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.860 -5.174 -4.928 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.818 -4.385 -3.652 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.742 -6.096 -0.694 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.256 -4.869 -1.888 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.090 -5.433 -0.667 1.00 0.00 H new ATOM 45 N ILE A 4 3.296 -5.219 -4.088 1.00 0.00 N ATOM 46 CA ILE A 4 2.332 -5.428 -5.170 1.00 0.00 C ATOM 47 C ILE A 4 2.800 -4.575 -6.324 1.00 0.00 C ATOM 48 O ILE A 4 3.153 -3.435 -6.064 1.00 0.00 O ATOM 49 CB ILE A 4 0.853 -5.169 -4.755 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.587 -3.674 -4.404 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.476 -6.103 -3.574 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.885 -3.386 -3.999 1.00 0.00 C ATOM 0 H ILE A 4 3.541 -4.244 -3.914 1.00 0.00 H new ATOM 0 HA ILE A 4 2.309 -6.479 -5.460 1.00 0.00 H new ATOM 0 HB ILE A 4 0.216 -5.396 -5.610 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.245 -3.378 -3.587 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.847 -3.055 -5.263 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.559 -5.922 -3.283 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.590 -7.142 -3.881 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.132 -5.901 -2.727 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.998 -2.327 -3.768 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.548 -3.651 -4.823 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.143 -3.978 -3.121 1.00 0.00 H new ATOM 64 N ASN A 5 2.851 -5.095 -7.577 1.00 0.00 N ATOM 65 CA ASN A 5 3.439 -4.327 -8.671 1.00 0.00 C ATOM 66 C ASN A 5 2.324 -3.647 -9.425 1.00 0.00 C ATOM 67 O ASN A 5 2.029 -4.060 -10.536 1.00 0.00 O ATOM 68 CB ASN A 5 4.309 -5.256 -9.562 1.00 0.00 C ATOM 69 CG ASN A 5 5.423 -5.910 -8.776 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.515 -5.714 -7.574 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.293 -6.704 -9.437 1.00 0.00 N ATOM 0 H ASN A 5 2.500 -6.017 -7.837 1.00 0.00 H new ATOM 0 HA ASN A 5 4.109 -3.552 -8.298 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.679 -6.026 -10.008 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.734 -4.678 -10.382 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.053 -7.159 -8.932 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.190 -6.848 -10.441 1.00 0.00 H new ATOM 78 N VAL A 6 1.700 -2.606 -8.822 1.00 0.00 N ATOM 79 CA VAL A 6 0.561 -1.932 -9.452 1.00 0.00 C ATOM 80 C VAL A 6 0.937 -0.503 -9.778 1.00 0.00 C ATOM 81 O VAL A 6 1.628 0.102 -8.976 1.00 0.00 O ATOM 82 CB VAL A 6 -0.660 -1.972 -8.487 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.894 -1.251 -9.098 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.014 -3.444 -8.137 1.00 0.00 C ATOM 0 H VAL A 6 1.968 -2.226 -7.914 1.00 0.00 H new ATOM 0 HA VAL A 6 0.293 -2.441 -10.378 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.385 -1.442 -7.575 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.727 -1.299 -8.397 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.645 -0.208 -9.296 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.176 -1.740 -10.031 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.869 -3.462 -7.462 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.261 -3.986 -9.050 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.160 -3.919 -7.654 1.00 0.00 H new ATOM 94 N LYS A 7 0.495 0.060 -10.930 1.00 0.00 N ATOM 95 CA LYS A 7 0.826 1.448 -11.259 1.00 0.00 C ATOM 96 C LYS A 7 0.102 2.316 -10.245 1.00 0.00 C ATOM 97 O LYS A 7 -1.047 2.640 -10.505 1.00 0.00 O ATOM 98 CB LYS A 7 0.377 1.799 -12.712 1.00 0.00 C ATOM 99 CG LYS A 7 1.185 1.055 -13.817 1.00 0.00 C ATOM 100 CD LYS A 7 2.623 1.593 -14.084 1.00 0.00 C ATOM 101 CE LYS A 7 2.663 2.933 -14.873 1.00 0.00 C ATOM 102 NZ LYS A 7 2.132 4.071 -14.097 1.00 0.00 N ATOM 0 H LYS A 7 -0.077 -0.421 -11.624 1.00 0.00 H new ATOM 0 HA LYS A 7 1.903 1.613 -11.217 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.680 1.558 -12.824 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.477 2.874 -12.863 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.256 0.003 -13.542 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.621 1.104 -14.748 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.131 1.730 -13.129 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.184 0.840 -14.638 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.691 3.147 -15.165 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.087 2.825 -15.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.644 4.938 -14.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.120 4.190 -14.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.258 3.887 -13.081 1.00 0.00 H new ATOM 116 N CYS A 8 0.719 2.705 -9.104 1.00 0.00 N ATOM 117 CA CYS A 8 -0.013 3.509 -8.119 1.00 0.00 C ATOM 118 C CYS A 8 0.045 4.949 -8.522 1.00 0.00 C ATOM 119 O CYS A 8 0.892 5.280 -9.343 1.00 0.00 O ATOM 120 CB CYS A 8 0.566 3.456 -6.678 1.00 0.00 C ATOM 121 SG CYS A 8 2.066 4.480 -6.426 1.00 0.00 S ATOM 0 H CYS A 8 1.683 2.482 -8.856 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.019 3.089 -8.104 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.203 3.782 -5.978 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.802 2.421 -6.432 1.00 0.00 H new ATOM 126 N LYS A 9 -0.801 5.811 -7.908 1.00 0.00 N ATOM 127 CA LYS A 9 -0.618 7.251 -8.038 1.00 0.00 C ATOM 128 C LYS A 9 -0.532 7.856 -6.660 1.00 0.00 C ATOM 129 O LYS A 9 0.438 8.559 -6.397 1.00 0.00 O ATOM 130 CB LYS A 9 -1.742 7.834 -8.943 1.00 0.00 C ATOM 131 CG LYS A 9 -1.472 9.285 -9.452 1.00 0.00 C ATOM 132 CD LYS A 9 -1.742 10.365 -8.372 1.00 0.00 C ATOM 133 CE LYS A 9 -1.365 11.791 -8.848 1.00 0.00 C ATOM 134 NZ LYS A 9 0.089 11.887 -9.094 1.00 0.00 N ATOM 0 H LYS A 9 -1.595 5.529 -7.333 1.00 0.00 H new ATOM 0 HA LYS A 9 0.318 7.502 -8.537 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.875 7.179 -9.804 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.680 7.825 -8.388 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.436 9.361 -9.784 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.100 9.482 -10.321 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.797 10.344 -8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.175 10.124 -7.473 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.911 12.032 -9.760 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.662 12.522 -8.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.359 12.886 -9.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.605 11.469 -8.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.328 11.373 -9.966 1.00 0.00 H new ATOM 148 N ILE A 10 -1.539 7.615 -5.770 1.00 0.00 N ATOM 149 CA ILE A 10 -1.565 8.221 -4.432 1.00 0.00 C ATOM 150 C ILE A 10 -1.421 7.179 -3.307 1.00 0.00 C ATOM 151 O ILE A 10 -2.040 6.119 -3.279 1.00 0.00 O ATOM 152 CB ILE A 10 -2.794 9.176 -4.188 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.103 8.610 -4.816 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.540 10.667 -4.620 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.417 9.280 -4.320 1.00 0.00 C ATOM 0 H ILE A 10 -2.333 7.006 -5.967 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.682 8.859 -4.398 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.926 9.204 -3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.044 8.719 -5.899 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.156 7.542 -4.605 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.432 11.261 -4.420 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.701 11.072 -4.054 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.311 10.703 -5.685 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.271 8.817 -4.815 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.508 9.149 -3.242 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.394 10.344 -4.555 1.00 0.00 H new ATOM 167 N SER A 11 -0.569 7.513 -2.312 1.00 0.00 N ATOM 168 CA SER A 11 -0.339 6.614 -1.184 1.00 0.00 C ATOM 169 C SER A 11 -1.668 6.334 -0.538 1.00 0.00 C ATOM 170 O SER A 11 -1.856 5.210 -0.102 1.00 0.00 O ATOM 171 CB SER A 11 0.609 7.235 -0.124 1.00 0.00 C ATOM 172 OG SER A 11 0.033 8.469 0.337 1.00 0.00 O ATOM 0 H SER A 11 -0.042 8.386 -2.276 1.00 0.00 H new ATOM 0 HA SER A 11 0.133 5.705 -1.557 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.747 6.547 0.710 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.594 7.415 -0.556 1.00 0.00 H new ATOM 0 HG SER A 11 0.620 8.873 1.009 1.00 0.00 H new ATOM 178 N ARG A 12 -2.609 7.303 -0.470 1.00 0.00 N ATOM 179 CA ARG A 12 -3.906 7.000 0.132 1.00 0.00 C ATOM 180 C ARG A 12 -4.632 5.907 -0.632 1.00 0.00 C ATOM 181 O ARG A 12 -5.223 5.058 0.018 1.00 0.00 O ATOM 182 CB ARG A 12 -4.787 8.286 0.217 1.00 0.00 C ATOM 183 CG ARG A 12 -6.124 8.095 0.996 1.00 0.00 C ATOM 184 CD ARG A 12 -5.941 8.029 2.541 1.00 0.00 C ATOM 185 NE ARG A 12 -7.058 7.378 3.228 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.075 7.155 4.522 1.00 0.00 C ATOM 187 NH1 ARG A 12 -6.133 7.527 5.355 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.121 6.512 4.970 1.00 0.00 N ATOM 0 H ARG A 12 -2.495 8.258 -0.811 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.724 6.635 1.143 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.210 9.077 0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.014 8.625 -0.794 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.797 8.917 0.753 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.605 7.178 0.656 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.020 7.492 2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.824 9.041 2.930 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.862 7.083 2.674 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.314 8.027 5.009 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.219 7.316 6.349 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.855 6.219 4.325 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.204 6.303 5.965 1.00 0.00 H new ATOM 202 N GLN A 13 -4.625 5.871 -1.986 1.00 0.00 N ATOM 203 CA GLN A 13 -5.414 4.851 -2.689 1.00 0.00 C ATOM 204 C GLN A 13 -4.836 3.467 -2.531 1.00 0.00 C ATOM 205 O GLN A 13 -5.614 2.539 -2.698 1.00 0.00 O ATOM 206 CB GLN A 13 -5.716 5.087 -4.199 1.00 0.00 C ATOM 207 CG GLN A 13 -4.543 4.663 -5.131 1.00 0.00 C ATOM 208 CD GLN A 13 -4.779 5.101 -6.555 1.00 0.00 C ATOM 209 OE1 GLN A 13 -4.082 5.992 -7.017 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.747 4.495 -7.273 1.00 0.00 N ATOM 0 H GLN A 13 -4.103 6.510 -2.586 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.373 4.946 -2.180 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.611 4.530 -4.476 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.935 6.143 -4.359 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.612 5.097 -4.766 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.424 3.580 -5.098 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.308 3.755 -6.851 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.918 4.777 -8.238 1.00 0.00 H new ATOM 219 N CYS A 14 -3.526 3.285 -2.233 1.00 0.00 N ATOM 220 CA CYS A 14 -3.074 1.940 -1.821 1.00 0.00 C ATOM 221 C CYS A 14 -3.281 1.680 -0.335 1.00 0.00 C ATOM 222 O CYS A 14 -3.321 0.528 0.072 1.00 0.00 O ATOM 223 CB CYS A 14 -1.582 1.677 -2.111 1.00 0.00 C ATOM 224 SG CYS A 14 -1.212 1.678 -3.884 1.00 0.00 S ATOM 0 H CYS A 14 -2.805 4.006 -2.267 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.692 1.271 -2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.979 2.438 -1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.296 0.716 -1.683 1.00 0.00 H new ATOM 229 N LEU A 15 -3.399 2.732 0.510 1.00 0.00 N ATOM 230 CA LEU A 15 -3.667 2.534 1.927 1.00 0.00 C ATOM 231 C LEU A 15 -5.065 1.972 2.051 1.00 0.00 C ATOM 232 O LEU A 15 -5.237 1.138 2.925 1.00 0.00 O ATOM 233 CB LEU A 15 -3.446 3.851 2.726 1.00 0.00 C ATOM 234 CG LEU A 15 -3.908 3.824 4.208 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.293 2.663 5.040 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.547 5.168 4.899 1.00 0.00 C ATOM 0 H LEU A 15 -3.312 3.708 0.226 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.969 1.822 2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.384 4.097 2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.972 4.657 2.215 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.986 3.666 4.179 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.664 2.713 6.064 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.576 1.708 4.597 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.207 2.753 5.043 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.874 5.142 5.938 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.468 5.318 4.862 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.045 5.988 4.382 1.00 0.00 H new ATOM 248 N GLU A 16 -6.087 2.335 1.241 1.00 0.00 N ATOM 249 CA GLU A 16 -7.395 1.682 1.417 1.00 0.00 C ATOM 250 C GLU A 16 -7.310 0.156 1.362 1.00 0.00 C ATOM 251 O GLU A 16 -7.617 -0.448 2.378 1.00 0.00 O ATOM 252 CB GLU A 16 -8.543 2.209 0.503 1.00 0.00 C ATOM 253 CG GLU A 16 -9.107 3.591 0.947 1.00 0.00 C ATOM 254 CD GLU A 16 -8.075 4.686 0.854 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.979 5.313 -0.235 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.361 4.931 1.866 1.00 0.00 O ATOM 0 H GLU A 16 -6.036 3.036 0.501 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.678 1.977 2.428 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.175 2.288 -0.520 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.354 1.480 0.495 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.964 3.848 0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.468 3.521 1.973 1.00 0.00 H new ATOM 263 N PRO A 17 -6.928 -0.559 0.275 1.00 0.00 N ATOM 264 CA PRO A 17 -6.964 -2.020 0.310 1.00 0.00 C ATOM 265 C PRO A 17 -5.982 -2.590 1.309 1.00 0.00 C ATOM 266 O PRO A 17 -6.283 -3.633 1.868 1.00 0.00 O ATOM 267 CB PRO A 17 -6.613 -2.360 -1.163 1.00 0.00 C ATOM 268 CG PRO A 17 -5.799 -1.140 -1.652 1.00 0.00 C ATOM 269 CD PRO A 17 -6.505 0.058 -0.969 1.00 0.00 C ATOM 0 HA PRO A 17 -7.912 -2.445 0.639 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.032 -3.280 -1.232 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.511 -2.505 -1.763 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.752 -1.211 -1.357 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.819 -1.052 -2.738 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.831 0.899 -0.806 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.346 0.432 -1.553 1.00 0.00 H new ATOM 277 N CYS A 18 -4.820 -1.951 1.575 1.00 0.00 N ATOM 278 CA CYS A 18 -3.905 -2.506 2.580 1.00 0.00 C ATOM 279 C CYS A 18 -4.557 -2.532 3.949 1.00 0.00 C ATOM 280 O CYS A 18 -4.390 -3.490 4.690 1.00 0.00 O ATOM 281 CB CYS A 18 -2.571 -1.707 2.571 1.00 0.00 C ATOM 282 SG CYS A 18 -1.747 -2.080 0.988 1.00 0.00 S ATOM 0 H CYS A 18 -4.509 -1.089 1.127 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.674 -3.541 2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.760 -0.638 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.941 -1.996 3.413 1.00 0.00 H new ATOM 287 N LYS A 19 -5.323 -1.490 4.327 1.00 0.00 N ATOM 288 CA LYS A 19 -6.028 -1.481 5.610 1.00 0.00 C ATOM 289 C LYS A 19 -7.011 -2.627 5.620 1.00 0.00 C ATOM 290 O LYS A 19 -7.007 -3.404 6.562 1.00 0.00 O ATOM 291 CB LYS A 19 -6.720 -0.094 5.796 1.00 0.00 C ATOM 292 CG LYS A 19 -7.628 0.062 7.050 1.00 0.00 C ATOM 293 CD LYS A 19 -8.998 -0.669 6.933 1.00 0.00 C ATOM 294 CE LYS A 19 -10.057 -0.136 7.938 1.00 0.00 C ATOM 295 NZ LYS A 19 -10.530 1.228 7.622 1.00 0.00 N ATOM 0 H LYS A 19 -5.465 -0.653 3.762 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.344 -1.619 6.448 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.945 0.672 5.837 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.322 0.109 4.910 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.096 -0.321 7.921 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.807 1.123 7.227 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.379 -0.556 5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.850 -1.736 7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.910 -0.815 7.950 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.631 -0.142 8.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.316 1.478 8.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.751 1.905 7.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.856 1.262 6.635 1.00 0.00 H new ATOM 309 N LYS A 20 -7.861 -2.745 4.575 1.00 0.00 N ATOM 310 CA LYS A 20 -8.899 -3.778 4.579 1.00 0.00 C ATOM 311 C LYS A 20 -8.290 -5.148 4.788 1.00 0.00 C ATOM 312 O LYS A 20 -8.791 -5.897 5.612 1.00 0.00 O ATOM 313 CB LYS A 20 -9.728 -3.750 3.264 1.00 0.00 C ATOM 314 CG LYS A 20 -10.666 -2.509 3.211 1.00 0.00 C ATOM 315 CD LYS A 20 -11.300 -2.321 1.807 1.00 0.00 C ATOM 316 CE LYS A 20 -12.393 -1.219 1.825 1.00 0.00 C ATOM 317 NZ LYS A 20 -11.895 0.025 2.444 1.00 0.00 N ATOM 0 H LYS A 20 -7.845 -2.153 3.745 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.574 -3.566 5.408 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.054 -3.736 2.407 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.322 -4.661 3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.456 -2.619 3.954 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.101 -1.616 3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.525 -2.056 1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.735 -3.263 1.473 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.721 -1.014 0.806 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.264 -1.577 2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.584 0.789 2.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.765 -0.123 3.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.985 0.287 2.013 1.00 0.00 H new ATOM 331 N ALA A 21 -7.206 -5.493 4.058 1.00 0.00 N ATOM 332 CA ALA A 21 -6.574 -6.798 4.247 1.00 0.00 C ATOM 333 C ALA A 21 -6.159 -6.976 5.692 1.00 0.00 C ATOM 334 O ALA A 21 -6.395 -8.040 6.244 1.00 0.00 O ATOM 335 CB ALA A 21 -5.323 -6.951 3.341 1.00 0.00 C ATOM 0 H ALA A 21 -6.768 -4.899 3.354 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.304 -7.560 3.975 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.874 -7.931 3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.617 -6.855 2.296 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.598 -6.175 3.587 1.00 0.00 H new ATOM 341 N GLY A 22 -5.545 -5.936 6.303 1.00 0.00 N ATOM 342 CA GLY A 22 -5.105 -6.007 7.700 1.00 0.00 C ATOM 343 C GLY A 22 -3.616 -5.755 7.786 1.00 0.00 C ATOM 344 O GLY A 22 -2.882 -6.595 8.290 1.00 0.00 O ATOM 0 H GLY A 22 -5.348 -5.046 5.846 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.642 -5.270 8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.341 -6.987 8.115 1.00 0.00 H new ATOM 348 N MET A 23 -3.165 -4.583 7.280 1.00 0.00 N ATOM 349 CA MET A 23 -1.739 -4.288 7.202 1.00 0.00 C ATOM 350 C MET A 23 -1.374 -3.307 8.282 1.00 0.00 C ATOM 351 O MET A 23 -2.173 -2.428 8.563 1.00 0.00 O ATOM 352 CB MET A 23 -1.382 -3.713 5.807 1.00 0.00 C ATOM 353 CG MET A 23 -1.618 -4.774 4.697 1.00 0.00 C ATOM 354 SD MET A 23 -0.182 -5.884 4.563 1.00 0.00 S ATOM 355 CE MET A 23 -0.706 -6.851 3.116 1.00 0.00 C ATOM 0 H MET A 23 -3.771 -3.842 6.927 1.00 0.00 H new ATOM 0 HA MET A 23 -1.173 -5.208 7.346 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.988 -2.829 5.607 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.340 -3.394 5.796 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.513 -5.353 4.923 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.792 -4.278 3.742 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.056 -7.593 2.879 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.647 -7.355 3.337 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.842 -6.185 2.264 1.00 0.00 H new ATOM 365 N ARG A 24 -0.171 -3.436 8.885 1.00 0.00 N ATOM 366 CA ARG A 24 0.243 -2.459 9.879 1.00 0.00 C ATOM 367 C ARG A 24 0.570 -1.178 9.143 1.00 0.00 C ATOM 368 O ARG A 24 0.273 -0.131 9.699 1.00 0.00 O ATOM 369 CB ARG A 24 1.464 -2.960 10.698 1.00 0.00 C ATOM 370 CG ARG A 24 1.870 -2.017 11.865 1.00 0.00 C ATOM 371 CD ARG A 24 0.960 -2.147 13.115 1.00 0.00 C ATOM 372 NE ARG A 24 1.279 -1.105 14.094 1.00 0.00 N ATOM 373 CZ ARG A 24 2.272 -1.171 14.950 1.00 0.00 C ATOM 374 NH1 ARG A 24 3.132 -2.155 15.047 1.00 0.00 N ATOM 375 NH2 ARG A 24 2.372 -0.146 15.756 1.00 0.00 N ATOM 0 H ARG A 24 0.499 -4.183 8.701 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.559 -2.294 10.598 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.237 -3.946 11.103 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.315 -3.079 10.027 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.900 -2.231 12.152 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.844 -0.986 11.513 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.086 -2.069 12.820 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.091 -3.130 13.566 1.00 0.00 H new ATOM 0 HE ARG A 24 0.690 -0.272 14.112 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.060 -2.959 14.423 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.873 -2.117 15.747 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.706 0.623 15.688 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.116 -0.116 16.453 1.00 0.00 H new ATOM 389 N PHE A 25 1.161 -1.229 7.917 1.00 0.00 N ATOM 390 CA PHE A 25 1.477 0.016 7.201 1.00 0.00 C ATOM 391 C PHE A 25 1.058 -0.014 5.745 1.00 0.00 C ATOM 392 O PHE A 25 0.916 -1.096 5.195 1.00 0.00 O ATOM 393 CB PHE A 25 2.988 0.344 7.305 1.00 0.00 C ATOM 394 CG PHE A 25 3.351 0.786 8.731 1.00 0.00 C ATOM 395 CD1 PHE A 25 3.263 2.135 9.095 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.779 -0.145 9.684 1.00 0.00 C ATOM 397 CE1 PHE A 25 3.631 2.549 10.379 1.00 0.00 C ATOM 398 CE2 PHE A 25 4.165 0.265 10.962 1.00 0.00 C ATOM 399 CZ PHE A 25 4.088 1.616 11.314 1.00 0.00 C ATOM 0 H PHE A 25 1.416 -2.088 7.429 1.00 0.00 H new ATOM 0 HA PHE A 25 0.898 0.800 7.688 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.575 -0.532 7.030 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.243 1.133 6.598 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.908 2.861 8.379 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.811 -1.194 9.428 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.562 3.592 10.649 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.523 -0.461 11.678 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.380 1.937 12.303 1.00 0.00 H new ATOM 409 N GLY A 26 0.863 1.186 5.131 1.00 0.00 N ATOM 410 CA GLY A 26 0.385 1.291 3.752 1.00 0.00 C ATOM 411 C GLY A 26 1.056 2.459 3.061 1.00 0.00 C ATOM 412 O GLY A 26 0.686 3.582 3.368 1.00 0.00 O ATOM 0 H GLY A 26 1.034 2.085 5.582 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.597 0.368 3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.697 1.424 3.742 1.00 0.00 H new ATOM 416 N LYS A 27 2.037 2.227 2.152 1.00 0.00 N ATOM 417 CA LYS A 27 2.775 3.336 1.524 1.00 0.00 C ATOM 418 C LYS A 27 2.951 3.054 0.045 1.00 0.00 C ATOM 419 O LYS A 27 2.860 1.886 -0.297 1.00 0.00 O ATOM 420 CB LYS A 27 4.124 3.545 2.282 1.00 0.00 C ATOM 421 CG LYS A 27 5.110 2.345 2.164 1.00 0.00 C ATOM 422 CD LYS A 27 6.186 2.276 3.289 1.00 0.00 C ATOM 423 CE LYS A 27 5.611 1.811 4.660 1.00 0.00 C ATOM 424 NZ LYS A 27 6.690 1.609 5.651 1.00 0.00 N ATOM 0 H LYS A 27 2.326 1.298 1.846 1.00 0.00 H new ATOM 0 HA LYS A 27 2.219 4.271 1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.611 4.441 1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.912 3.726 3.336 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.536 1.418 2.171 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.615 2.400 1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.978 1.592 2.984 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.642 3.259 3.408 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.906 2.554 5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.056 0.882 4.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.278 1.300 6.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.349 0.883 5.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.203 2.502 5.792 1.00 0.00 H new ATOM 438 N CYS A 28 3.188 4.071 -0.834 1.00 0.00 N ATOM 439 CA CYS A 28 3.532 3.801 -2.239 1.00 0.00 C ATOM 440 C CYS A 28 4.933 4.313 -2.490 1.00 0.00 C ATOM 441 O CYS A 28 5.302 5.304 -1.880 1.00 0.00 O ATOM 442 CB CYS A 28 2.610 4.377 -3.362 1.00 0.00 C ATOM 443 SG CYS A 28 3.060 3.532 -4.933 1.00 0.00 S ATOM 0 H CYS A 28 3.146 5.060 -0.590 1.00 0.00 H new ATOM 0 HA CYS A 28 3.408 2.721 -2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.561 4.206 -3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.745 5.455 -3.454 1.00 0.00 H new ATOM 448 N MET A 29 5.698 3.656 -3.395 1.00 0.00 N ATOM 449 CA MET A 29 6.943 4.214 -3.905 1.00 0.00 C ATOM 450 C MET A 29 6.625 4.527 -5.350 1.00 0.00 C ATOM 451 O MET A 29 6.177 3.605 -6.006 1.00 0.00 O ATOM 452 CB MET A 29 8.065 3.150 -3.835 1.00 0.00 C ATOM 453 CG MET A 29 8.379 2.718 -2.379 1.00 0.00 C ATOM 454 SD MET A 29 8.905 4.110 -1.322 1.00 0.00 S ATOM 455 CE MET A 29 10.376 4.738 -2.194 1.00 0.00 C ATOM 0 H MET A 29 5.462 2.740 -3.778 1.00 0.00 H new ATOM 0 HA MET A 29 7.285 5.082 -3.342 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.770 2.276 -4.415 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.969 3.548 -4.296 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.494 2.253 -1.945 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.163 1.961 -2.391 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.909 5.439 -1.551 1.00 0.00 H new ATOM 0 HE2 MET A 29 11.033 3.905 -2.446 1.00 0.00 H new ATOM 0 HE3 MET A 29 10.068 5.246 -3.108 1.00 0.00 H new ATOM 465 N ASN A 30 6.820 5.778 -5.835 1.00 0.00 N ATOM 466 CA ASN A 30 6.321 6.157 -7.157 1.00 0.00 C ATOM 467 C ASN A 30 6.512 5.041 -8.162 1.00 0.00 C ATOM 468 O ASN A 30 7.599 4.925 -8.706 1.00 0.00 O ATOM 469 CB ASN A 30 6.998 7.467 -7.643 1.00 0.00 C ATOM 470 CG ASN A 30 6.446 7.879 -8.988 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.550 8.709 -9.029 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.952 7.317 -10.108 1.00 0.00 N ATOM 0 H ASN A 30 7.310 6.519 -5.334 1.00 0.00 H new ATOM 0 HA ASN A 30 5.250 6.338 -7.070 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.831 8.261 -6.916 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.076 7.322 -7.714 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.586 7.583 -11.022 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.700 6.627 -10.039 1.00 0.00 H new ATOM 479 N GLY A 31 5.470 4.209 -8.406 1.00 0.00 N ATOM 480 CA GLY A 31 5.599 3.086 -9.327 1.00 0.00 C ATOM 481 C GLY A 31 4.820 1.909 -8.786 1.00 0.00 C ATOM 482 O GLY A 31 3.790 1.583 -9.354 1.00 0.00 O ATOM 0 H GLY A 31 4.549 4.304 -7.978 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.225 3.363 -10.312 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.649 2.818 -9.448 1.00 0.00 H new ATOM 486 N LYS A 32 5.301 1.286 -7.681 1.00 0.00 N ATOM 487 CA LYS A 32 4.658 0.092 -7.124 1.00 0.00 C ATOM 488 C LYS A 32 4.245 0.343 -5.696 1.00 0.00 C ATOM 489 O LYS A 32 4.820 1.246 -5.109 1.00 0.00 O ATOM 490 CB LYS A 32 5.670 -1.081 -7.153 1.00 0.00 C ATOM 491 CG LYS A 32 6.131 -1.381 -8.609 1.00 0.00 C ATOM 492 CD LYS A 32 7.120 -2.580 -8.692 1.00 0.00 C ATOM 493 CE LYS A 32 8.614 -2.185 -8.516 1.00 0.00 C ATOM 494 NZ LYS A 32 8.876 -1.466 -7.251 1.00 0.00 N ATOM 0 H LYS A 32 6.127 1.596 -7.168 1.00 0.00 H new ATOM 0 HA LYS A 32 3.775 -0.150 -7.716 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.535 -0.836 -6.537 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.213 -1.971 -6.721 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.258 -1.593 -9.226 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.607 -0.493 -9.025 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.855 -3.309 -7.926 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.997 -3.072 -9.657 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.228 -3.085 -8.550 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.920 -1.558 -9.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.900 -1.438 -7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.510 -0.495 -7.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.402 -1.959 -6.467 1.00 0.00 H new ATOM 508 N CYS A 33 3.280 -0.433 -5.133 1.00 0.00 N ATOM 509 CA CYS A 33 2.842 -0.209 -3.754 1.00 0.00 C ATOM 510 C CYS A 33 3.447 -1.218 -2.807 1.00 0.00 C ATOM 511 O CYS A 33 3.710 -2.338 -3.219 1.00 0.00 O ATOM 512 CB CYS A 33 1.296 -0.090 -3.609 1.00 0.00 C ATOM 513 SG CYS A 33 0.817 1.652 -3.877 1.00 0.00 S ATOM 0 H CYS A 33 2.807 -1.200 -5.612 1.00 0.00 H new ATOM 0 HA CYS A 33 3.227 0.768 -3.463 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.798 -0.735 -4.333 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.983 -0.420 -2.619 1.00 0.00 H new ATOM 518 N HIS A 34 3.685 -0.803 -1.536 1.00 0.00 N ATOM 519 CA HIS A 34 4.384 -1.642 -0.565 1.00 0.00 C ATOM 520 C HIS A 34 3.586 -1.644 0.714 1.00 0.00 C ATOM 521 O HIS A 34 3.485 -0.580 1.305 1.00 0.00 O ATOM 522 CB HIS A 34 5.775 -0.995 -0.302 1.00 0.00 C ATOM 523 CG HIS A 34 6.612 -1.190 -1.539 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.571 -0.454 -2.667 1.00 0.00 N flip ATOM 525 CD2 HIS A 34 7.497 -2.151 -1.657 1.00 0.00 C flip ATOM 526 CE1 HIS A 34 7.551 -1.136 -3.471 1.00 0.00 C flip ATOM 527 NE2 HIS A 34 8.040 -2.100 -2.831 1.00 0.00 N flip ATOM 0 H HIS A 34 3.399 0.107 -1.174 1.00 0.00 H new ATOM 0 HA HIS A 34 4.502 -2.663 -0.929 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.667 0.066 -0.077 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.255 -1.457 0.561 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.736 -2.874 -0.892 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.826 -0.859 -4.478 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.752 -2.741 -3.181 1.00 0.00 H new ATOM 535 N CYS A 35 3.019 -2.788 1.170 1.00 0.00 N ATOM 536 CA CYS A 35 2.348 -2.798 2.476 1.00 0.00 C ATOM 537 C CYS A 35 3.021 -3.793 3.386 1.00 0.00 C ATOM 538 O CYS A 35 3.768 -4.608 2.867 1.00 0.00 O ATOM 539 CB CYS A 35 0.828 -3.031 2.281 1.00 0.00 C ATOM 540 SG CYS A 35 0.197 -1.606 1.328 1.00 0.00 S ATOM 0 H CYS A 35 3.015 -3.677 0.671 1.00 0.00 H new ATOM 0 HA CYS A 35 2.441 -1.831 2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.645 -3.964 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.322 -3.108 3.243 1.00 0.00 H new ATOM 545 N THR A 36 2.800 -3.729 4.726 1.00 0.00 N ATOM 546 CA THR A 36 3.441 -4.681 5.641 1.00 0.00 C ATOM 547 C THR A 36 2.398 -5.243 6.583 1.00 0.00 C ATOM 548 O THR A 36 1.599 -4.432 7.033 1.00 0.00 O ATOM 549 CB THR A 36 4.608 -4.039 6.436 1.00 0.00 C ATOM 550 OG1 THR A 36 4.066 -3.109 7.386 1.00 0.00 O ATOM 551 CG2 THR A 36 5.599 -3.318 5.484 1.00 0.00 C ATOM 0 H THR A 36 2.196 -3.042 5.178 1.00 0.00 H new ATOM 0 HA THR A 36 3.875 -5.485 5.046 1.00 0.00 H new ATOM 0 HB THR A 36 5.159 -4.822 6.957 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.094 -3.222 7.437 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.407 -2.877 6.067 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.012 -4.037 4.777 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.074 -2.533 4.939 1.00 0.00 H new ATOM 559 N PRO A 37 2.352 -6.572 6.887 1.00 0.00 N ATOM 560 CA PRO A 37 1.217 -7.136 7.605 1.00 0.00 C ATOM 561 C PRO A 37 1.231 -6.786 9.071 1.00 0.00 C ATOM 562 O PRO A 37 2.304 -6.504 9.581 1.00 0.00 O ATOM 563 CB PRO A 37 1.469 -8.651 7.407 1.00 0.00 C ATOM 564 CG PRO A 37 3.008 -8.747 7.333 1.00 0.00 C ATOM 565 CD PRO A 37 3.389 -7.515 6.479 1.00 0.00 C ATOM 0 HA PRO A 37 0.253 -6.772 7.249 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.068 -9.237 8.234 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.998 -9.022 6.496 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.463 -8.709 8.323 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.333 -9.678 6.868 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.391 -7.150 6.703 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.358 -7.727 5.410 1.00 0.00 H new ATOM 573 N LYS A 38 0.060 -6.822 9.754 1.00 0.00 N ATOM 574 CA LYS A 38 0.057 -6.713 11.214 1.00 0.00 C ATOM 575 C LYS A 38 0.037 -8.105 11.787 1.00 0.00 C ATOM 576 O LYS A 38 -0.172 -9.075 11.076 1.00 0.00 O ATOM 577 CB LYS A 38 -1.164 -5.907 11.734 1.00 0.00 C ATOM 578 CG LYS A 38 -1.134 -5.775 13.284 1.00 0.00 C ATOM 579 CD LYS A 38 -2.231 -4.831 13.849 1.00 0.00 C ATOM 580 CE LYS A 38 -3.671 -5.365 13.624 1.00 0.00 C ATOM 581 NZ LYS A 38 -4.667 -4.533 14.331 1.00 0.00 N ATOM 582 OXT LYS A 38 0.251 -8.281 13.088 1.00 0.00 O ATOM 0 H LYS A 38 -0.860 -6.923 9.325 1.00 0.00 H new ATOM 0 HA LYS A 38 0.951 -6.175 11.530 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.167 -4.915 11.282 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.086 -6.400 11.426 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.254 -6.764 13.727 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.155 -5.405 13.590 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.065 -4.690 14.917 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.136 -3.852 13.380 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.895 -5.377 12.557 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.739 -6.395 13.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.620 -4.914 14.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.466 -4.543 15.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.617 -3.556 13.978 1.00 0.00 H new