USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 332 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 HIS : no HD1:sc= -0.218 K(o=-0.22,f=-2.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= 0.998 (180deg=0.813) USER MOD Single : A 22 SER OG : rot -64:sc= 1.19 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0965 X(o=-0.097,f=0.011) USER MOD Single : A 28 TYR OH : rot 15:sc= -1.6! USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.00039) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 175:sc= 1.02 (180deg=0.949) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HE2:sc= 0.603 K(o=0.6,f=-4.4!) USER MOD Single : A 46 HIS : no HE2:sc= -0.674 K(o=-0.67,f=-2.4!) USER MOD Single : A 48 TYR OH : rot -128:sc= 0.801 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -5.501 -5.152 -8.717 1.00 0.00 N ATOM 29 CA CYS A 3 -5.369 -5.049 -7.292 1.00 0.00 C ATOM 30 C CYS A 3 -6.502 -4.204 -6.720 1.00 0.00 C ATOM 31 O CYS A 3 -6.372 -2.984 -6.584 1.00 0.00 O ATOM 32 CB CYS A 3 -4.028 -4.409 -6.947 1.00 0.00 C ATOM 33 SG CYS A 3 -2.602 -5.062 -7.890 1.00 0.00 S ATOM 0 HA CYS A 3 -5.418 -6.048 -6.858 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.099 -3.335 -7.119 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.837 -4.549 -5.883 1.00 0.00 H new ATOM 38 N ASP A 4 -7.627 -4.826 -6.444 1.00 0.00 N ATOM 39 CA ASP A 4 -8.766 -4.100 -5.893 1.00 0.00 C ATOM 40 C ASP A 4 -9.155 -4.654 -4.552 1.00 0.00 C ATOM 41 O ASP A 4 -10.188 -4.294 -4.004 1.00 0.00 O ATOM 42 CB ASP A 4 -9.991 -4.135 -6.821 1.00 0.00 C ATOM 43 CG ASP A 4 -9.785 -3.459 -8.151 1.00 0.00 C ATOM 44 OD1 ASP A 4 -9.819 -4.151 -9.188 1.00 0.00 O ATOM 45 OD2 ASP A 4 -9.599 -2.223 -8.202 1.00 0.00 O ATOM 0 H ASP A 4 -7.784 -5.824 -6.588 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.445 -3.063 -5.790 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.270 -5.174 -6.995 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -10.830 -3.661 -6.312 1.00 0.00 H new ATOM 50 N HIS A 5 -8.340 -5.527 -4.021 1.00 0.00 N ATOM 51 CA HIS A 5 -8.615 -6.113 -2.734 1.00 0.00 C ATOM 52 C HIS A 5 -7.666 -5.524 -1.711 1.00 0.00 C ATOM 53 O HIS A 5 -6.449 -5.730 -1.800 1.00 0.00 O ATOM 54 CB HIS A 5 -8.447 -7.639 -2.788 1.00 0.00 C ATOM 55 CG HIS A 5 -8.881 -8.364 -1.543 1.00 0.00 C ATOM 56 ND1 HIS A 5 -8.083 -8.554 -0.435 1.00 0.00 N ATOM 57 CD2 HIS A 5 -10.058 -8.956 -1.256 1.00 0.00 C ATOM 58 CE1 HIS A 5 -8.779 -9.243 0.468 1.00 0.00 C ATOM 59 NE2 HIS A 5 -9.990 -9.515 0.019 1.00 0.00 N ATOM 0 H HIS A 5 -7.478 -5.849 -4.461 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.645 -5.893 -2.453 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.017 -8.024 -3.634 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.399 -7.869 -2.979 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.917 -8.991 -1.910 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.403 -9.539 1.436 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.725 -10.029 0.505 1.00 0.00 H new ATOM 67 N PHE A 6 -8.209 -4.786 -0.772 1.00 0.00 N ATOM 68 CA PHE A 6 -7.431 -4.196 0.300 1.00 0.00 C ATOM 69 C PHE A 6 -6.932 -5.296 1.233 1.00 0.00 C ATOM 70 O PHE A 6 -7.717 -6.094 1.744 1.00 0.00 O ATOM 71 CB PHE A 6 -8.287 -3.157 1.059 1.00 0.00 C ATOM 72 CG PHE A 6 -7.667 -2.609 2.327 1.00 0.00 C ATOM 73 CD1 PHE A 6 -6.731 -1.580 2.294 1.00 0.00 C ATOM 74 CD2 PHE A 6 -8.044 -3.123 3.560 1.00 0.00 C ATOM 75 CE1 PHE A 6 -6.191 -1.090 3.469 1.00 0.00 C ATOM 76 CE2 PHE A 6 -7.504 -2.634 4.730 1.00 0.00 C ATOM 77 CZ PHE A 6 -6.578 -1.616 4.684 1.00 0.00 C ATOM 0 H PHE A 6 -9.206 -4.575 -0.727 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.564 -3.679 -0.112 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.497 -2.324 0.388 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.244 -3.614 1.310 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.425 -1.162 1.346 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.772 -3.919 3.603 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.464 -0.292 3.435 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.806 -3.048 5.680 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.155 -1.229 5.599 1.00 0.00 H new ATOM 87 N LEU A 7 -5.640 -5.360 1.415 1.00 0.00 N ATOM 88 CA LEU A 7 -5.039 -6.367 2.262 1.00 0.00 C ATOM 89 C LEU A 7 -4.776 -5.811 3.644 1.00 0.00 C ATOM 90 O LEU A 7 -5.154 -6.419 4.650 1.00 0.00 O ATOM 91 CB LEU A 7 -3.734 -6.879 1.647 1.00 0.00 C ATOM 92 CG LEU A 7 -3.848 -7.525 0.267 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.486 -7.930 -0.231 1.00 0.00 C ATOM 94 CD2 LEU A 7 -4.760 -8.728 0.310 1.00 0.00 C ATOM 0 H LEU A 7 -4.973 -4.720 0.984 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.737 -7.200 2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.037 -6.044 1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.295 -7.606 2.331 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.276 -6.793 -0.418 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.580 -8.389 -1.215 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.848 -7.049 -0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.043 -8.645 0.462 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.825 -9.171 -0.684 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.360 -9.463 1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.753 -8.420 0.636 1.00 0.00 H new ATOM 106 N GLY A 8 -4.153 -4.662 3.692 1.00 0.00 N ATOM 107 CA GLY A 8 -3.818 -4.057 4.943 1.00 0.00 C ATOM 108 C GLY A 8 -3.158 -2.723 4.733 1.00 0.00 C ATOM 109 O GLY A 8 -2.987 -2.288 3.579 1.00 0.00 O ATOM 0 H GLY A 8 -3.868 -4.128 2.871 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.719 -3.931 5.544 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.151 -4.713 5.502 1.00 0.00 H new ATOM 113 N GLU A 9 -2.792 -2.077 5.809 1.00 0.00 N ATOM 114 CA GLU A 9 -2.137 -0.795 5.749 1.00 0.00 C ATOM 115 C GLU A 9 -0.704 -0.910 6.259 1.00 0.00 C ATOM 116 O GLU A 9 -0.454 -1.448 7.342 1.00 0.00 O ATOM 117 CB GLU A 9 -2.938 0.290 6.508 1.00 0.00 C ATOM 118 CG GLU A 9 -3.273 -0.044 7.953 1.00 0.00 C ATOM 119 CD GLU A 9 -3.989 1.073 8.673 1.00 0.00 C ATOM 120 OE1 GLU A 9 -5.179 1.307 8.400 1.00 0.00 O ATOM 121 OE2 GLU A 9 -3.385 1.716 9.568 1.00 0.00 O ATOM 0 H GLU A 9 -2.940 -2.426 6.756 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.098 -0.477 4.707 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.368 1.219 6.489 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.868 0.475 5.970 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.894 -0.939 7.977 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.353 -0.280 8.487 1.00 0.00 H new ATOM 128 N ALA A 10 0.219 -0.438 5.474 1.00 0.00 N ATOM 129 CA ALA A 10 1.615 -0.498 5.804 1.00 0.00 C ATOM 130 C ALA A 10 2.162 0.901 6.087 1.00 0.00 C ATOM 131 O ALA A 10 1.744 1.896 5.447 1.00 0.00 O ATOM 132 CB ALA A 10 2.393 -1.158 4.670 1.00 0.00 C ATOM 0 H ALA A 10 0.023 0.005 4.576 1.00 0.00 H new ATOM 0 HA ALA A 10 1.735 -1.098 6.706 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.451 -1.199 4.930 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.019 -2.170 4.513 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.266 -0.578 3.756 1.00 0.00 H new ATOM 138 N PRO A 11 3.058 1.018 7.076 1.00 0.00 N ATOM 139 CA PRO A 11 3.709 2.276 7.393 1.00 0.00 C ATOM 140 C PRO A 11 4.787 2.618 6.354 1.00 0.00 C ATOM 141 O PRO A 11 5.851 1.990 6.304 1.00 0.00 O ATOM 142 CB PRO A 11 4.334 2.024 8.772 1.00 0.00 C ATOM 143 CG PRO A 11 4.550 0.548 8.835 1.00 0.00 C ATOM 144 CD PRO A 11 3.479 -0.076 7.987 1.00 0.00 C ATOM 0 HA PRO A 11 3.019 3.120 7.389 1.00 0.00 H new ATOM 0 HB2 PRO A 11 5.273 2.565 8.884 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.674 2.361 9.572 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.541 0.285 8.465 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.489 0.190 9.863 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.859 -0.934 7.432 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.647 -0.432 8.594 1.00 0.00 H new ATOM 152 N VAL A 12 4.484 3.560 5.491 1.00 0.00 N ATOM 153 CA VAL A 12 5.410 3.977 4.458 1.00 0.00 C ATOM 154 C VAL A 12 5.660 5.466 4.580 1.00 0.00 C ATOM 155 O VAL A 12 4.793 6.283 4.253 1.00 0.00 O ATOM 156 CB VAL A 12 4.883 3.651 3.022 1.00 0.00 C ATOM 157 CG1 VAL A 12 5.889 4.077 1.956 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.572 2.172 2.878 1.00 0.00 C ATOM 0 H VAL A 12 3.594 4.058 5.483 1.00 0.00 H new ATOM 0 HA VAL A 12 6.337 3.421 4.600 1.00 0.00 H new ATOM 0 HB VAL A 12 3.963 4.217 2.877 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.495 3.838 0.968 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.062 5.151 2.028 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.829 3.547 2.110 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.207 1.973 1.870 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.476 1.591 3.058 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.808 1.889 3.602 1.00 0.00 H new ATOM 168 N TYR A 13 6.799 5.806 5.115 1.00 0.00 N ATOM 169 CA TYR A 13 7.202 7.175 5.243 1.00 0.00 C ATOM 170 C TYR A 13 8.674 7.308 4.836 1.00 0.00 C ATOM 171 O TYR A 13 9.542 6.636 5.406 1.00 0.00 O ATOM 172 CB TYR A 13 6.961 7.695 6.673 1.00 0.00 C ATOM 173 CG TYR A 13 7.388 9.131 6.874 1.00 0.00 C ATOM 174 CD1 TYR A 13 8.540 9.433 7.576 1.00 0.00 C ATOM 175 CD2 TYR A 13 6.658 10.181 6.330 1.00 0.00 C ATOM 176 CE1 TYR A 13 8.958 10.728 7.733 1.00 0.00 C ATOM 177 CE2 TYR A 13 7.068 11.488 6.490 1.00 0.00 C ATOM 178 CZ TYR A 13 8.221 11.754 7.192 1.00 0.00 C ATOM 179 OH TYR A 13 8.658 13.044 7.335 1.00 0.00 O ATOM 0 H TYR A 13 7.477 5.135 5.476 1.00 0.00 H new ATOM 0 HA TYR A 13 6.596 7.791 4.578 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.901 7.603 6.910 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.501 7.062 7.377 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.122 8.633 8.009 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.756 9.970 5.774 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.864 10.942 8.280 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.489 12.296 6.068 1.00 0.00 H new ATOM 0 HH TYR A 13 8.028 13.653 6.896 1.00 0.00 H new ATOM 189 N PRO A 14 8.983 8.159 3.850 1.00 0.00 N ATOM 190 CA PRO A 14 8.000 9.000 3.167 1.00 0.00 C ATOM 191 C PRO A 14 7.168 8.204 2.173 1.00 0.00 C ATOM 192 O PRO A 14 7.650 7.217 1.587 1.00 0.00 O ATOM 193 CB PRO A 14 8.860 10.033 2.414 1.00 0.00 C ATOM 194 CG PRO A 14 10.267 9.777 2.841 1.00 0.00 C ATOM 195 CD PRO A 14 10.315 8.354 3.293 1.00 0.00 C ATOM 0 HA PRO A 14 7.292 9.443 3.867 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.752 9.920 1.335 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.555 11.050 2.660 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.960 9.947 2.017 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.558 10.451 3.647 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.514 7.672 2.467 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.095 8.190 4.037 1.00 0.00 H new ATOM 203 N CYS A 15 5.933 8.597 2.019 1.00 0.00 N ATOM 204 CA CYS A 15 5.049 7.966 1.083 1.00 0.00 C ATOM 205 C CYS A 15 5.489 8.248 -0.330 1.00 0.00 C ATOM 206 O CYS A 15 5.599 9.409 -0.749 1.00 0.00 O ATOM 207 CB CYS A 15 3.604 8.423 1.271 1.00 0.00 C ATOM 208 SG CYS A 15 2.492 7.839 -0.061 1.00 0.00 S ATOM 0 H CYS A 15 5.512 9.366 2.541 1.00 0.00 H new ATOM 0 HA CYS A 15 5.093 6.893 1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.235 8.060 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.575 9.512 1.310 1.00 0.00 H new ATOM 213 N LYS A 16 5.778 7.207 -1.042 1.00 0.00 N ATOM 214 CA LYS A 16 6.142 7.290 -2.405 1.00 0.00 C ATOM 215 C LYS A 16 5.491 6.107 -3.058 1.00 0.00 C ATOM 216 O LYS A 16 5.438 5.045 -2.452 1.00 0.00 O ATOM 217 CB LYS A 16 7.657 7.196 -2.543 1.00 0.00 C ATOM 218 CG LYS A 16 8.248 8.062 -3.631 1.00 0.00 C ATOM 219 CD LYS A 16 8.092 9.533 -3.278 1.00 0.00 C ATOM 220 CE LYS A 16 8.703 10.444 -4.330 1.00 0.00 C ATOM 221 NZ LYS A 16 8.523 11.867 -3.989 1.00 0.00 N ATOM 0 H LYS A 16 5.765 6.255 -0.675 1.00 0.00 H new ATOM 0 HA LYS A 16 5.829 8.230 -2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.112 7.471 -1.592 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.927 6.158 -2.737 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.303 7.823 -3.763 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.753 7.854 -4.580 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.033 9.768 -3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.564 9.726 -2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.766 10.225 -4.428 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.245 10.241 -5.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.952 12.458 -4.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.508 12.082 -3.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.982 12.066 -3.077 1.00 0.00 H new ATOM 235 N GLU A 17 4.985 6.289 -4.238 1.00 0.00 N ATOM 236 CA GLU A 17 4.256 5.247 -4.974 1.00 0.00 C ATOM 237 C GLU A 17 5.115 3.999 -5.155 1.00 0.00 C ATOM 238 O GLU A 17 4.670 2.874 -4.877 1.00 0.00 O ATOM 239 CB GLU A 17 3.771 5.745 -6.353 1.00 0.00 C ATOM 240 CG GLU A 17 3.014 7.076 -6.349 1.00 0.00 C ATOM 241 CD GLU A 17 3.931 8.271 -6.207 1.00 0.00 C ATOM 242 OE1 GLU A 17 4.428 8.764 -7.239 1.00 0.00 O ATOM 243 OE2 GLU A 17 4.198 8.721 -5.073 1.00 0.00 O ATOM 0 H GLU A 17 5.056 7.172 -4.744 1.00 0.00 H new ATOM 0 HA GLU A 17 3.381 4.996 -4.374 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.636 5.842 -7.009 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.125 4.982 -6.788 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.445 7.168 -7.274 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.294 7.077 -5.531 1.00 0.00 H new ATOM 250 N LYS A 18 6.349 4.206 -5.600 1.00 0.00 N ATOM 251 CA LYS A 18 7.307 3.120 -5.771 1.00 0.00 C ATOM 252 C LYS A 18 7.607 2.456 -4.426 1.00 0.00 C ATOM 253 O LYS A 18 7.619 1.224 -4.315 1.00 0.00 O ATOM 254 CB LYS A 18 8.609 3.632 -6.391 1.00 0.00 C ATOM 255 CG LYS A 18 9.665 2.549 -6.542 1.00 0.00 C ATOM 256 CD LYS A 18 10.978 3.095 -7.047 1.00 0.00 C ATOM 257 CE LYS A 18 12.011 1.989 -7.123 1.00 0.00 C ATOM 258 NZ LYS A 18 13.320 2.474 -7.591 1.00 0.00 N ATOM 0 H LYS A 18 6.712 5.125 -5.851 1.00 0.00 H new ATOM 0 HA LYS A 18 6.863 2.386 -6.444 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.394 4.060 -7.370 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.008 4.436 -5.772 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.823 2.062 -5.580 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.303 1.785 -7.230 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.840 3.541 -8.032 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.330 3.886 -6.385 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.126 1.535 -6.139 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.655 1.208 -7.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.992 1.681 -7.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.219 2.884 -8.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.675 3.200 -6.937 1.00 0.00 H new ATOM 272 N ALA A 19 7.819 3.287 -3.404 1.00 0.00 N ATOM 273 CA ALA A 19 8.119 2.803 -2.064 1.00 0.00 C ATOM 274 C ALA A 19 6.973 1.955 -1.564 1.00 0.00 C ATOM 275 O ALA A 19 7.181 0.871 -1.060 1.00 0.00 O ATOM 276 CB ALA A 19 8.390 3.958 -1.114 1.00 0.00 C ATOM 0 H ALA A 19 7.787 4.303 -3.484 1.00 0.00 H new ATOM 0 HA ALA A 19 9.022 2.193 -2.105 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.611 3.568 -0.121 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.242 4.534 -1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.512 4.602 -1.064 1.00 0.00 H new ATOM 282 N CYS A 20 5.769 2.446 -1.765 1.00 0.00 N ATOM 283 CA CYS A 20 4.559 1.733 -1.428 1.00 0.00 C ATOM 284 C CYS A 20 4.507 0.367 -2.065 1.00 0.00 C ATOM 285 O CYS A 20 4.348 -0.627 -1.372 1.00 0.00 O ATOM 286 CB CYS A 20 3.333 2.535 -1.818 1.00 0.00 C ATOM 287 SG CYS A 20 2.710 3.599 -0.514 1.00 0.00 S ATOM 0 H CYS A 20 5.602 3.366 -2.173 1.00 0.00 H new ATOM 0 HA CYS A 20 4.565 1.595 -0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.573 3.146 -2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.543 1.847 -2.120 1.00 0.00 H new ATOM 292 N LYS A 21 4.701 0.310 -3.376 1.00 0.00 N ATOM 293 CA LYS A 21 4.646 -0.946 -4.091 1.00 0.00 C ATOM 294 C LYS A 21 5.699 -1.929 -3.556 1.00 0.00 C ATOM 295 O LYS A 21 5.419 -3.113 -3.408 1.00 0.00 O ATOM 296 CB LYS A 21 4.803 -0.720 -5.603 1.00 0.00 C ATOM 297 CG LYS A 21 4.680 -1.992 -6.447 1.00 0.00 C ATOM 298 CD LYS A 21 4.823 -1.708 -7.942 1.00 0.00 C ATOM 299 CE LYS A 21 3.670 -0.865 -8.493 1.00 0.00 C ATOM 300 NZ LYS A 21 2.376 -1.589 -8.490 1.00 0.00 N ATOM 0 H LYS A 21 4.898 1.122 -3.961 1.00 0.00 H new ATOM 0 HA LYS A 21 3.666 -1.392 -3.923 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.048 -0.006 -5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.776 -0.266 -5.791 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.445 -2.706 -6.140 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.714 -2.459 -6.258 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.765 -1.190 -8.121 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.870 -2.652 -8.485 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.574 0.044 -7.899 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.906 -0.556 -9.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.596 -0.906 -8.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.346 -2.251 -9.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.277 -2.119 -7.601 1.00 0.00 H new ATOM 314 N SER A 22 6.874 -1.421 -3.214 1.00 0.00 N ATOM 315 CA SER A 22 7.931 -2.260 -2.697 1.00 0.00 C ATOM 316 C SER A 22 7.610 -2.721 -1.259 1.00 0.00 C ATOM 317 O SER A 22 7.634 -3.921 -0.971 1.00 0.00 O ATOM 318 CB SER A 22 9.282 -1.527 -2.753 1.00 0.00 C ATOM 319 OG SER A 22 10.377 -2.405 -2.452 1.00 0.00 O ATOM 0 H SER A 22 7.114 -0.432 -3.287 1.00 0.00 H new ATOM 0 HA SER A 22 8.002 -3.148 -3.326 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.422 -1.098 -3.745 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.276 -0.698 -2.045 1.00 0.00 H new ATOM 0 HG SER A 22 10.299 -2.721 -1.528 1.00 0.00 H new ATOM 325 N VAL A 23 7.271 -1.772 -0.379 1.00 0.00 N ATOM 326 CA VAL A 23 6.965 -2.069 1.024 1.00 0.00 C ATOM 327 C VAL A 23 5.769 -3.013 1.125 1.00 0.00 C ATOM 328 O VAL A 23 5.758 -3.928 1.954 1.00 0.00 O ATOM 329 CB VAL A 23 6.716 -0.773 1.866 1.00 0.00 C ATOM 330 CG1 VAL A 23 6.340 -1.106 3.305 1.00 0.00 C ATOM 331 CG2 VAL A 23 7.951 0.107 1.864 1.00 0.00 C ATOM 0 H VAL A 23 7.201 -0.783 -0.618 1.00 0.00 H new ATOM 0 HA VAL A 23 7.841 -2.561 1.445 1.00 0.00 H new ATOM 0 HB VAL A 23 5.885 -0.240 1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.174 -0.183 3.861 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.428 -1.703 3.314 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.148 -1.670 3.771 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.760 1.003 2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.789 -0.440 2.296 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.193 0.391 0.840 1.00 0.00 H new ATOM 341 N CYS A 24 4.794 -2.821 0.260 1.00 0.00 N ATOM 342 CA CYS A 24 3.647 -3.699 0.215 1.00 0.00 C ATOM 343 C CYS A 24 4.036 -5.138 -0.111 1.00 0.00 C ATOM 344 O CYS A 24 3.499 -6.050 0.487 1.00 0.00 O ATOM 345 CB CYS A 24 2.558 -3.178 -0.721 1.00 0.00 C ATOM 346 SG CYS A 24 1.721 -1.677 -0.112 1.00 0.00 S ATOM 0 H CYS A 24 4.775 -2.063 -0.422 1.00 0.00 H new ATOM 0 HA CYS A 24 3.223 -3.706 1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.999 -2.967 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.815 -3.962 -0.871 1.00 0.00 H new ATOM 351 N LYS A 25 5.017 -5.334 -1.009 1.00 0.00 N ATOM 352 CA LYS A 25 5.505 -6.688 -1.352 1.00 0.00 C ATOM 353 C LYS A 25 6.204 -7.305 -0.151 1.00 0.00 C ATOM 354 O LYS A 25 6.158 -8.523 0.075 1.00 0.00 O ATOM 355 CB LYS A 25 6.523 -6.635 -2.491 1.00 0.00 C ATOM 356 CG LYS A 25 6.009 -6.118 -3.805 1.00 0.00 C ATOM 357 CD LYS A 25 7.135 -6.070 -4.821 1.00 0.00 C ATOM 358 CE LYS A 25 6.658 -5.550 -6.156 1.00 0.00 C ATOM 359 NZ LYS A 25 7.757 -5.459 -7.136 1.00 0.00 N ATOM 0 H LYS A 25 5.487 -4.580 -1.509 1.00 0.00 H new ATOM 0 HA LYS A 25 4.640 -7.279 -1.653 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.358 -6.009 -2.177 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.918 -7.639 -2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.207 -6.760 -4.169 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.585 -5.123 -3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.936 -5.433 -4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.554 -7.068 -4.948 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.879 -6.207 -6.544 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.208 -4.566 -6.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.388 -5.098 -8.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.489 -4.813 -6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.170 -6.402 -7.283 1.00 0.00 H new ATOM 373 N GLU A 26 6.873 -6.453 0.588 1.00 0.00 N ATOM 374 CA GLU A 26 7.629 -6.828 1.756 1.00 0.00 C ATOM 375 C GLU A 26 6.713 -7.215 2.914 1.00 0.00 C ATOM 376 O GLU A 26 7.014 -8.134 3.672 1.00 0.00 O ATOM 377 CB GLU A 26 8.590 -5.696 2.104 1.00 0.00 C ATOM 378 CG GLU A 26 9.664 -5.532 1.036 1.00 0.00 C ATOM 379 CD GLU A 26 10.407 -4.223 1.086 1.00 0.00 C ATOM 380 OE1 GLU A 26 10.840 -3.807 2.163 1.00 0.00 O ATOM 381 OE2 GLU A 26 10.620 -3.610 -0.003 1.00 0.00 O ATOM 0 H GLU A 26 6.907 -5.454 0.387 1.00 0.00 H new ATOM 0 HA GLU A 26 8.218 -7.720 1.546 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.034 -4.764 2.210 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.060 -5.898 3.067 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.382 -6.346 1.135 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.200 -5.634 0.055 1.00 0.00 H new ATOM 388 N HIS A 27 5.592 -6.552 3.028 1.00 0.00 N ATOM 389 CA HIS A 27 4.627 -6.901 4.056 1.00 0.00 C ATOM 390 C HIS A 27 3.714 -8.036 3.615 1.00 0.00 C ATOM 391 O HIS A 27 3.518 -9.001 4.357 1.00 0.00 O ATOM 392 CB HIS A 27 3.812 -5.685 4.536 1.00 0.00 C ATOM 393 CG HIS A 27 4.570 -4.764 5.449 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.315 -4.644 6.799 1.00 0.00 N ATOM 395 CD2 HIS A 27 5.596 -3.926 5.192 1.00 0.00 C ATOM 396 CE1 HIS A 27 5.175 -3.764 7.314 1.00 0.00 C ATOM 397 NE2 HIS A 27 5.986 -3.295 6.377 1.00 0.00 N ATOM 0 H HIS A 27 5.319 -5.772 2.430 1.00 0.00 H new ATOM 0 HA HIS A 27 5.205 -7.254 4.910 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.474 -5.121 3.667 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.920 -6.039 5.053 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.045 -3.768 4.223 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.206 -3.473 8.354 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.738 -2.616 6.495 1.00 0.00 H new ATOM 405 N TYR A 28 3.202 -7.960 2.407 1.00 0.00 N ATOM 406 CA TYR A 28 2.259 -8.946 1.914 1.00 0.00 C ATOM 407 C TYR A 28 2.772 -9.500 0.590 1.00 0.00 C ATOM 408 O TYR A 28 3.082 -8.744 -0.316 1.00 0.00 O ATOM 409 CB TYR A 28 0.882 -8.298 1.666 1.00 0.00 C ATOM 410 CG TYR A 28 0.345 -7.436 2.795 1.00 0.00 C ATOM 411 CD1 TYR A 28 0.672 -6.085 2.863 1.00 0.00 C ATOM 412 CD2 TYR A 28 -0.483 -7.955 3.783 1.00 0.00 C ATOM 413 CE1 TYR A 28 0.202 -5.286 3.876 1.00 0.00 C ATOM 414 CE2 TYR A 28 -0.962 -7.149 4.802 1.00 0.00 C ATOM 415 CZ TYR A 28 -0.610 -5.820 4.838 1.00 0.00 C ATOM 416 OH TYR A 28 -1.064 -5.019 5.846 1.00 0.00 O ATOM 0 H TYR A 28 3.424 -7.220 1.741 1.00 0.00 H new ATOM 0 HA TYR A 28 2.158 -9.738 2.656 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.946 -7.686 0.766 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.160 -9.089 1.463 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.309 -5.656 2.103 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.756 -9.000 3.756 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.472 -4.241 3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.608 -7.561 5.563 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.923 -4.079 5.606 1.00 0.00 H new ATOM 426 N HIS A 29 2.804 -10.806 0.462 1.00 0.00 N ATOM 427 CA HIS A 29 3.300 -11.455 -0.759 1.00 0.00 C ATOM 428 C HIS A 29 2.305 -11.301 -1.898 1.00 0.00 C ATOM 429 O HIS A 29 2.656 -11.400 -3.079 1.00 0.00 O ATOM 430 CB HIS A 29 3.581 -12.952 -0.522 1.00 0.00 C ATOM 431 CG HIS A 29 4.698 -13.235 0.444 1.00 0.00 C ATOM 432 ND1 HIS A 29 4.582 -14.078 1.530 1.00 0.00 N ATOM 433 CD2 HIS A 29 5.981 -12.799 0.448 1.00 0.00 C ATOM 434 CE1 HIS A 29 5.765 -14.126 2.150 1.00 0.00 C ATOM 435 NE2 HIS A 29 6.656 -13.365 1.530 1.00 0.00 N ATOM 0 H HIS A 29 2.494 -11.455 1.185 1.00 0.00 H new ATOM 0 HA HIS A 29 4.233 -10.962 -1.031 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.671 -13.425 -0.153 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.818 -13.419 -1.478 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.413 -12.120 -0.273 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.968 -14.707 3.037 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.632 -13.223 1.790 1.00 0.00 H new ATOM 443 N HIS A 30 1.073 -11.055 -1.542 1.00 0.00 N ATOM 444 CA HIS A 30 0.007 -10.916 -2.517 1.00 0.00 C ATOM 445 C HIS A 30 -0.220 -9.457 -2.888 1.00 0.00 C ATOM 446 O HIS A 30 -1.031 -9.162 -3.766 1.00 0.00 O ATOM 447 CB HIS A 30 -1.302 -11.528 -1.985 1.00 0.00 C ATOM 448 CG HIS A 30 -1.206 -12.990 -1.651 1.00 0.00 C ATOM 449 ND1 HIS A 30 -1.091 -13.481 -0.371 1.00 0.00 N ATOM 450 CD2 HIS A 30 -1.207 -14.071 -2.458 1.00 0.00 C ATOM 451 CE1 HIS A 30 -1.022 -14.803 -0.440 1.00 0.00 C ATOM 452 NE2 HIS A 30 -1.091 -15.222 -1.688 1.00 0.00 N ATOM 0 H HIS A 30 0.773 -10.944 -0.573 1.00 0.00 H new ATOM 0 HA HIS A 30 0.314 -11.455 -3.413 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.609 -10.982 -1.093 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.085 -11.387 -2.730 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.286 -14.046 -3.535 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.922 -15.453 0.416 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -1.065 -16.187 -2.018 1.00 0.00 H new ATOM 460 N ALA A 31 0.512 -8.545 -2.255 1.00 0.00 N ATOM 461 CA ALA A 31 0.298 -7.125 -2.498 1.00 0.00 C ATOM 462 C ALA A 31 1.042 -6.660 -3.716 1.00 0.00 C ATOM 463 O ALA A 31 2.245 -6.866 -3.848 1.00 0.00 O ATOM 464 CB ALA A 31 0.670 -6.282 -1.303 1.00 0.00 C ATOM 0 H ALA A 31 1.247 -8.760 -1.581 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.770 -6.997 -2.675 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.494 -5.231 -1.530 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.062 -6.575 -0.447 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.724 -6.431 -1.067 1.00 0.00 H new ATOM 470 N CYS A 32 0.321 -6.047 -4.593 1.00 0.00 N ATOM 471 CA CYS A 32 0.851 -5.549 -5.835 1.00 0.00 C ATOM 472 C CYS A 32 0.743 -4.031 -5.918 1.00 0.00 C ATOM 473 O CYS A 32 1.580 -3.363 -6.531 1.00 0.00 O ATOM 474 CB CYS A 32 0.087 -6.215 -6.975 1.00 0.00 C ATOM 475 SG CYS A 32 -1.711 -6.361 -6.626 1.00 0.00 S ATOM 0 H CYS A 32 -0.676 -5.870 -4.472 1.00 0.00 H new ATOM 0 HA CYS A 32 1.912 -5.790 -5.904 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.231 -5.639 -7.889 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.501 -7.207 -7.154 1.00 0.00 H new ATOM 480 N LYS A 33 -0.240 -3.477 -5.261 1.00 0.00 N ATOM 481 CA LYS A 33 -0.497 -2.065 -5.362 1.00 0.00 C ATOM 482 C LYS A 33 -0.494 -1.422 -3.998 1.00 0.00 C ATOM 483 O LYS A 33 -1.067 -1.957 -3.067 1.00 0.00 O ATOM 484 CB LYS A 33 -1.836 -1.862 -6.083 1.00 0.00 C ATOM 485 CG LYS A 33 -2.327 -0.432 -6.217 1.00 0.00 C ATOM 486 CD LYS A 33 -3.565 -0.387 -7.097 1.00 0.00 C ATOM 487 CE LYS A 33 -4.131 1.016 -7.217 1.00 0.00 C ATOM 488 NZ LYS A 33 -4.705 1.490 -5.943 1.00 0.00 N ATOM 0 H LYS A 33 -0.878 -3.984 -4.648 1.00 0.00 H new ATOM 0 HA LYS A 33 0.293 -1.583 -5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.752 -2.288 -7.083 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.598 -2.435 -5.555 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.556 -0.024 -5.233 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.543 0.192 -6.646 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.317 -0.763 -8.090 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.326 -1.050 -6.685 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.344 1.699 -7.536 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.900 1.032 -7.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.004 2.481 -6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.527 0.904 -5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.989 1.419 -5.192 1.00 0.00 H new ATOM 502 N GLY A 34 0.158 -0.296 -3.893 1.00 0.00 N ATOM 503 CA GLY A 34 0.205 0.440 -2.652 1.00 0.00 C ATOM 504 C GLY A 34 -0.229 1.859 -2.897 1.00 0.00 C ATOM 505 O GLY A 34 0.173 2.458 -3.908 1.00 0.00 O ATOM 0 H GLY A 34 0.671 0.139 -4.660 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.445 -0.029 -1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.216 0.422 -2.244 1.00 0.00 H new ATOM 509 N GLU A 35 -1.055 2.388 -2.027 1.00 0.00 N ATOM 510 CA GLU A 35 -1.628 3.712 -2.209 1.00 0.00 C ATOM 511 C GLU A 35 -1.828 4.373 -0.841 1.00 0.00 C ATOM 512 O GLU A 35 -2.399 3.770 0.054 1.00 0.00 O ATOM 513 CB GLU A 35 -2.962 3.503 -2.882 1.00 0.00 C ATOM 514 CG GLU A 35 -3.682 4.717 -3.382 1.00 0.00 C ATOM 515 CD GLU A 35 -4.956 4.297 -4.045 1.00 0.00 C ATOM 516 OE1 GLU A 35 -5.995 4.166 -3.345 1.00 0.00 O ATOM 517 OE2 GLU A 35 -4.946 4.018 -5.260 1.00 0.00 O ATOM 0 H GLU A 35 -1.353 1.918 -1.172 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.981 4.356 -2.805 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.811 2.830 -3.726 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.617 2.990 -2.178 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.895 5.394 -2.555 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -3.054 5.262 -4.087 1.00 0.00 H new ATOM 524 N CYS A 36 -1.396 5.591 -0.696 1.00 0.00 N ATOM 525 CA CYS A 36 -1.487 6.286 0.579 1.00 0.00 C ATOM 526 C CYS A 36 -2.777 7.071 0.701 1.00 0.00 C ATOM 527 O CYS A 36 -3.197 7.755 -0.239 1.00 0.00 O ATOM 528 CB CYS A 36 -0.317 7.238 0.762 1.00 0.00 C ATOM 529 SG CYS A 36 1.315 6.455 0.819 1.00 0.00 S ATOM 0 H CYS A 36 -0.972 6.138 -1.445 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.465 5.520 1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.327 7.961 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.466 7.798 1.685 1.00 0.00 H new ATOM 534 N GLU A 37 -3.394 6.998 1.858 1.00 0.00 N ATOM 535 CA GLU A 37 -4.600 7.743 2.117 1.00 0.00 C ATOM 536 C GLU A 37 -4.496 8.402 3.457 1.00 0.00 C ATOM 537 O GLU A 37 -4.076 7.776 4.437 1.00 0.00 O ATOM 538 CB GLU A 37 -5.867 6.889 2.037 1.00 0.00 C ATOM 539 CG GLU A 37 -6.161 6.322 0.658 1.00 0.00 C ATOM 540 CD GLU A 37 -7.530 5.714 0.580 1.00 0.00 C ATOM 541 OE1 GLU A 37 -8.511 6.457 0.339 1.00 0.00 O ATOM 542 OE2 GLU A 37 -7.672 4.481 0.744 1.00 0.00 O ATOM 0 H GLU A 37 -3.076 6.425 2.639 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.693 8.494 1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.778 6.064 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.717 7.492 2.356 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -6.073 7.114 -0.086 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.415 5.567 0.410 1.00 0.00 H new ATOM 549 N TYR A 38 -4.828 9.660 3.491 1.00 0.00 N ATOM 550 CA TYR A 38 -4.744 10.441 4.693 1.00 0.00 C ATOM 551 C TYR A 38 -6.024 10.339 5.472 1.00 0.00 C ATOM 552 O TYR A 38 -7.127 10.381 4.900 1.00 0.00 O ATOM 553 CB TYR A 38 -4.429 11.917 4.372 1.00 0.00 C ATOM 554 CG TYR A 38 -3.054 12.137 3.782 1.00 0.00 C ATOM 555 CD1 TYR A 38 -2.015 12.613 4.569 1.00 0.00 C ATOM 556 CD2 TYR A 38 -2.786 11.844 2.449 1.00 0.00 C ATOM 557 CE1 TYR A 38 -0.753 12.786 4.048 1.00 0.00 C ATOM 558 CE2 TYR A 38 -1.529 12.018 1.922 1.00 0.00 C ATOM 559 CZ TYR A 38 -0.517 12.487 2.724 1.00 0.00 C ATOM 560 OH TYR A 38 0.735 12.637 2.211 1.00 0.00 O ATOM 0 H TYR A 38 -5.167 10.177 2.680 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.930 10.044 5.299 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -5.177 12.294 3.675 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.520 12.504 5.286 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.199 12.851 5.606 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.580 11.473 1.817 1.00 0.00 H new ATOM 0 HE1 TYR A 38 0.047 13.154 4.673 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.338 11.788 0.884 1.00 0.00 H new ATOM 0 HH TYR A 38 0.733 12.383 1.265 1.00 0.00 H new ATOM 570 N HIS A 39 -5.891 10.172 6.738 1.00 0.00 N ATOM 571 CA HIS A 39 -7.000 10.136 7.628 1.00 0.00 C ATOM 572 C HIS A 39 -6.697 11.144 8.710 1.00 0.00 C ATOM 573 O HIS A 39 -6.017 10.840 9.691 1.00 0.00 O ATOM 574 CB HIS A 39 -7.198 8.728 8.207 1.00 0.00 C ATOM 575 CG HIS A 39 -8.527 8.523 8.870 1.00 0.00 C ATOM 576 ND1 HIS A 39 -9.640 8.050 8.209 1.00 0.00 N ATOM 577 CD2 HIS A 39 -8.914 8.735 10.150 1.00 0.00 C ATOM 578 CE1 HIS A 39 -10.646 7.989 9.077 1.00 0.00 C ATOM 579 NE2 HIS A 39 -10.262 8.394 10.279 1.00 0.00 N ATOM 0 H HIS A 39 -4.988 10.054 7.197 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.931 10.381 7.116 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.087 7.998 7.406 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.408 8.530 8.931 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.282 9.108 10.943 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.644 7.654 8.834 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.832 8.446 11.123 1.00 0.00 H new ATOM 587 N GLY A 40 -7.120 12.356 8.481 1.00 0.00 N ATOM 588 CA GLY A 40 -6.772 13.440 9.350 1.00 0.00 C ATOM 589 C GLY A 40 -5.392 13.934 8.990 1.00 0.00 C ATOM 590 O GLY A 40 -5.182 14.445 7.890 1.00 0.00 O ATOM 0 H GLY A 40 -7.711 12.617 7.692 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.498 14.247 9.254 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.795 13.112 10.389 1.00 0.00 H new ATOM 594 N ARG A 41 -4.447 13.760 9.878 1.00 0.00 N ATOM 595 CA ARG A 41 -3.078 14.141 9.591 1.00 0.00 C ATOM 596 C ARG A 41 -2.295 12.904 9.174 1.00 0.00 C ATOM 597 O ARG A 41 -1.385 12.965 8.346 1.00 0.00 O ATOM 598 CB ARG A 41 -2.408 14.725 10.833 1.00 0.00 C ATOM 599 CG ARG A 41 -1.054 15.357 10.546 1.00 0.00 C ATOM 600 CD ARG A 41 -0.239 15.542 11.804 1.00 0.00 C ATOM 601 NE ARG A 41 0.230 14.251 12.341 1.00 0.00 N ATOM 602 CZ ARG A 41 1.137 14.098 13.308 1.00 0.00 C ATOM 603 NH1 ARG A 41 1.624 15.153 13.958 1.00 0.00 N ATOM 604 NH2 ARG A 41 1.542 12.881 13.623 1.00 0.00 N ATOM 0 H ARG A 41 -4.594 13.359 10.804 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.087 14.888 8.797 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.065 15.475 11.273 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.283 13.936 11.575 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.502 14.730 9.845 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.200 16.323 10.063 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.618 16.182 11.592 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.840 16.053 12.556 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.173 13.404 11.940 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.304 16.092 13.719 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.317 15.023 14.695 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.162 12.073 13.129 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.235 12.749 14.360 1.00 0.00 H new ATOM 618 N GLU A 42 -2.662 11.791 9.761 1.00 0.00 N ATOM 619 CA GLU A 42 -1.958 10.538 9.593 1.00 0.00 C ATOM 620 C GLU A 42 -2.258 9.894 8.250 1.00 0.00 C ATOM 621 O GLU A 42 -3.336 10.084 7.686 1.00 0.00 O ATOM 622 CB GLU A 42 -2.312 9.615 10.743 1.00 0.00 C ATOM 623 CG GLU A 42 -1.914 10.176 12.103 1.00 0.00 C ATOM 624 CD GLU A 42 -0.422 10.321 12.255 1.00 0.00 C ATOM 625 OE1 GLU A 42 0.212 9.415 12.815 1.00 0.00 O ATOM 626 OE2 GLU A 42 0.159 11.337 11.807 1.00 0.00 O ATOM 0 H GLU A 42 -3.471 11.727 10.379 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.886 10.733 9.604 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.386 9.428 10.734 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.820 8.654 10.595 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.386 11.148 12.243 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.294 9.521 12.887 1.00 0.00 H new ATOM 633 N VAL A 43 -1.309 9.144 7.747 1.00 0.00 N ATOM 634 CA VAL A 43 -1.429 8.517 6.456 1.00 0.00 C ATOM 635 C VAL A 43 -0.714 7.172 6.442 1.00 0.00 C ATOM 636 O VAL A 43 0.407 7.038 6.947 1.00 0.00 O ATOM 637 CB VAL A 43 -0.859 9.434 5.316 1.00 0.00 C ATOM 638 CG1 VAL A 43 0.607 9.766 5.533 1.00 0.00 C ATOM 639 CG2 VAL A 43 -1.040 8.804 3.947 1.00 0.00 C ATOM 0 H VAL A 43 -0.428 8.951 8.224 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.491 8.359 6.269 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.432 10.360 5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.960 10.402 4.721 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.725 10.290 6.482 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.190 8.845 5.552 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.633 9.468 3.184 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.516 7.849 3.914 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.101 8.642 3.759 1.00 0.00 H new ATOM 649 N HIS A 44 -1.372 6.186 5.913 1.00 0.00 N ATOM 650 CA HIS A 44 -0.775 4.894 5.713 1.00 0.00 C ATOM 651 C HIS A 44 -0.929 4.487 4.298 1.00 0.00 C ATOM 652 O HIS A 44 -1.769 5.043 3.571 1.00 0.00 O ATOM 653 CB HIS A 44 -1.310 3.803 6.655 1.00 0.00 C ATOM 654 CG HIS A 44 -0.563 3.702 7.950 1.00 0.00 C ATOM 655 ND1 HIS A 44 -1.022 3.035 9.063 1.00 0.00 N ATOM 656 CD2 HIS A 44 0.674 4.152 8.272 1.00 0.00 C ATOM 657 CE1 HIS A 44 -0.073 3.093 10.004 1.00 0.00 C ATOM 658 NE2 HIS A 44 0.982 3.768 9.567 1.00 0.00 N ATOM 0 H HIS A 44 -2.342 6.252 5.605 1.00 0.00 H new ATOM 0 HA HIS A 44 0.281 4.998 5.961 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.360 4.002 6.867 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.265 2.841 6.144 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -1.928 2.576 9.154 1.00 0.00 H new ATOM 0 HD2 HIS A 44 1.320 4.722 7.620 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.155 2.651 10.986 1.00 0.00 H new ATOM 666 N CYS A 45 -0.124 3.567 3.887 1.00 0.00 N ATOM 667 CA CYS A 45 -0.180 3.092 2.561 1.00 0.00 C ATOM 668 C CYS A 45 -0.985 1.825 2.562 1.00 0.00 C ATOM 669 O CYS A 45 -0.676 0.878 3.282 1.00 0.00 O ATOM 670 CB CYS A 45 1.218 2.861 2.021 1.00 0.00 C ATOM 671 SG CYS A 45 1.261 2.421 0.272 1.00 0.00 S ATOM 0 H CYS A 45 0.590 3.127 4.468 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.654 3.826 1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.810 3.764 2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.693 2.067 2.597 1.00 0.00 H new ATOM 676 N HIS A 46 -2.047 1.840 1.835 1.00 0.00 N ATOM 677 CA HIS A 46 -2.933 0.744 1.756 1.00 0.00 C ATOM 678 C HIS A 46 -2.457 -0.178 0.669 1.00 0.00 C ATOM 679 O HIS A 46 -2.258 0.245 -0.478 1.00 0.00 O ATOM 680 CB HIS A 46 -4.365 1.252 1.503 1.00 0.00 C ATOM 681 CG HIS A 46 -4.873 2.164 2.604 1.00 0.00 C ATOM 682 ND1 HIS A 46 -5.870 3.103 2.448 1.00 0.00 N ATOM 683 CD2 HIS A 46 -4.496 2.243 3.906 1.00 0.00 C ATOM 684 CE1 HIS A 46 -6.066 3.702 3.629 1.00 0.00 C ATOM 685 NE2 HIS A 46 -5.253 3.214 4.551 1.00 0.00 N ATOM 0 H HIS A 46 -2.326 2.639 1.266 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.950 0.188 2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.392 1.787 0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.036 0.398 1.407 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -6.371 3.306 1.583 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.726 1.644 4.369 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.793 4.481 3.806 1.00 0.00 H new ATOM 693 N CYS A 47 -2.219 -1.395 1.035 1.00 0.00 N ATOM 694 CA CYS A 47 -1.719 -2.380 0.133 1.00 0.00 C ATOM 695 C CYS A 47 -2.856 -3.218 -0.400 1.00 0.00 C ATOM 696 O CYS A 47 -3.667 -3.757 0.367 1.00 0.00 O ATOM 697 CB CYS A 47 -0.696 -3.254 0.840 1.00 0.00 C ATOM 698 SG CYS A 47 0.713 -2.325 1.531 1.00 0.00 S ATOM 0 H CYS A 47 -2.369 -1.738 1.984 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.233 -1.884 -0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.191 -3.798 1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.320 -3.998 0.137 1.00 0.00 H new ATOM 703 N TYR A 48 -2.936 -3.300 -1.697 1.00 0.00 N ATOM 704 CA TYR A 48 -3.961 -4.045 -2.367 1.00 0.00 C ATOM 705 C TYR A 48 -3.307 -5.190 -3.093 1.00 0.00 C ATOM 706 O TYR A 48 -2.146 -5.078 -3.533 1.00 0.00 O ATOM 707 CB TYR A 48 -4.688 -3.179 -3.405 1.00 0.00 C ATOM 708 CG TYR A 48 -5.160 -1.837 -2.910 1.00 0.00 C ATOM 709 CD1 TYR A 48 -6.438 -1.651 -2.405 1.00 0.00 C ATOM 710 CD2 TYR A 48 -4.319 -0.747 -2.971 1.00 0.00 C ATOM 711 CE1 TYR A 48 -6.851 -0.403 -1.977 1.00 0.00 C ATOM 712 CE2 TYR A 48 -4.716 0.481 -2.546 1.00 0.00 C ATOM 713 CZ TYR A 48 -5.976 0.660 -2.051 1.00 0.00 C ATOM 714 OH TYR A 48 -6.370 1.905 -1.631 1.00 0.00 O ATOM 0 H TYR A 48 -2.279 -2.843 -2.329 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.684 -4.391 -1.628 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -4.021 -3.021 -4.252 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.549 -3.734 -3.777 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -7.117 -2.489 -2.345 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.321 -0.872 -3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.849 -0.262 -1.589 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -4.034 1.317 -2.600 1.00 0.00 H new ATOM 0 HH TYR A 48 -6.187 2.561 -2.336 1.00 0.00 H new ATOM 724 N GLY A 49 -4.015 -6.257 -3.228 1.00 0.00 N ATOM 725 CA GLY A 49 -3.513 -7.398 -3.924 1.00 0.00 C ATOM 726 C GLY A 49 -4.634 -8.226 -4.441 1.00 0.00 C ATOM 727 O GLY A 49 -5.783 -7.773 -4.431 1.00 0.00 O ATOM 0 H GLY A 49 -4.960 -6.367 -2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.878 -7.077 -4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.890 -7.994 -3.257 1.00 0.00 H new ATOM 731 N ASP A 50 -4.332 -9.395 -4.923 1.00 0.00 N ATOM 732 CA ASP A 50 -5.339 -10.309 -5.390 1.00 0.00 C ATOM 733 C ASP A 50 -4.979 -11.719 -4.987 1.00 0.00 C ATOM 734 O ASP A 50 -3.791 -12.040 -4.811 1.00 0.00 O ATOM 735 CB ASP A 50 -5.561 -10.217 -6.909 1.00 0.00 C ATOM 736 CG ASP A 50 -4.389 -10.636 -7.768 1.00 0.00 C ATOM 737 OD1 ASP A 50 -3.695 -9.772 -8.318 1.00 0.00 O ATOM 738 OD2 ASP A 50 -4.176 -11.844 -7.972 1.00 0.00 O ATOM 0 H ASP A 50 -3.378 -9.745 -5.005 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.281 -10.026 -4.920 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.419 -10.836 -7.171 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.822 -9.188 -7.158 1.00 0.00 H new