USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 278 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 CYS SG : rot 100:sc= 3.2 USER MOD Set 1.2: A 46 CYS SG : rot 47:sc= 1.64 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 1.92 K(o=9.4,f=-0.026!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1 K(o=9.4,f=7.1) USER MOD Set 1.5: A 56 CYS SG : rot 132:sc= 1.6 USER MOD Set 2.1: A 24 CYS SG : rot 40:sc= 1.85 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.619 K(o=3,f=1.8) USER MOD Set 2.3: A 27 CYS SG : rot 89:sc= 1.02 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -1.04 K(o=3,f=2.1) USER MOD Set 2.5: A 37 CYS SG : rot 102:sc= 0.545 USER MOD Single : A 22 GLN : amide:sc= -0.481 K(o=-0.48,f=-5.4!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0038 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.569 USER MOD Single : A 29 LYS NZ :NH3+ 178:sc= 1.06 (180deg=1.05) USER MOD Single : A 34 SER OG : rot 180:sc= -0.426 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00533 USER MOD Single : A 36 GLN : amide:sc= 0.68 K(o=0.68,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -109:sc= 0.0456 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 173:sc= 2.17 (180deg=2.12) USER MOD Single : A 48 GLN : amide:sc= 0.88 K(o=0.88,f=-0.057) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc=0.000808 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.242 0.207 -6.261 1.00 0.00 N ATOM 2 CA GLN A 22 -6.250 -0.865 -5.992 1.00 0.00 C ATOM 3 C GLN A 22 -6.405 -1.360 -4.555 1.00 0.00 C ATOM 4 O GLN A 22 -6.570 -0.550 -3.648 1.00 0.00 O ATOM 5 CB GLN A 22 -4.808 -0.388 -6.281 1.00 0.00 C ATOM 6 CG GLN A 22 -3.713 -1.456 -6.093 1.00 0.00 C ATOM 7 CD GLN A 22 -3.889 -2.672 -7.000 1.00 0.00 C ATOM 8 OE1 GLN A 22 -4.876 -3.390 -6.925 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.961 -2.958 -7.884 1.00 0.00 N ATOM 0 HA GLN A 22 -6.443 -1.698 -6.668 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.763 -0.021 -7.306 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.585 0.457 -5.630 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.740 -1.006 -6.287 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.711 -1.785 -5.054 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.131 -2.370 -7.961 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.070 -3.768 -8.494 1.00 0.00 H new ATOM 20 N THR A 23 -6.384 -2.677 -4.337 1.00 0.00 N ATOM 21 CA THR A 23 -6.684 -3.329 -3.045 1.00 0.00 C ATOM 22 C THR A 23 -5.898 -2.750 -1.861 1.00 0.00 C ATOM 23 O THR A 23 -4.685 -2.557 -1.955 1.00 0.00 O ATOM 24 CB THR A 23 -6.454 -4.845 -3.148 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.135 -5.339 -4.283 1.00 0.00 O ATOM 26 CG2 THR A 23 -6.999 -5.611 -1.943 1.00 0.00 C ATOM 0 H THR A 23 -6.152 -3.345 -5.072 1.00 0.00 H new ATOM 0 HA THR A 23 -7.735 -3.125 -2.839 1.00 0.00 H new ATOM 0 HB THR A 23 -5.376 -4.993 -3.205 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.991 -6.306 -4.356 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.808 -6.676 -2.072 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.506 -5.261 -1.036 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.073 -5.443 -1.860 1.00 0.00 H new ATOM 34 N CYS A 24 -6.592 -2.494 -0.747 1.00 0.00 N ATOM 35 CA CYS A 24 -6.045 -1.944 0.497 1.00 0.00 C ATOM 36 C CYS A 24 -4.876 -2.758 1.086 1.00 0.00 C ATOM 37 O CYS A 24 -4.863 -3.990 1.010 1.00 0.00 O ATOM 38 CB CYS A 24 -7.195 -1.902 1.506 1.00 0.00 C ATOM 39 SG CYS A 24 -6.717 -0.907 2.942 1.00 0.00 S ATOM 0 H CYS A 24 -7.594 -2.673 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.633 -0.958 0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.085 -1.479 1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.451 -2.913 1.822 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.047 0.134 2.545 1.00 0.00 H new ATOM 44 N TYR A 25 -3.953 -2.081 1.779 1.00 0.00 N ATOM 45 CA TYR A 25 -2.949 -2.728 2.635 1.00 0.00 C ATOM 46 C TYR A 25 -3.529 -3.510 3.832 1.00 0.00 C ATOM 47 O TYR A 25 -2.858 -4.400 4.362 1.00 0.00 O ATOM 48 CB TYR A 25 -1.893 -1.710 3.098 1.00 0.00 C ATOM 49 CG TYR A 25 -2.219 -0.916 4.357 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.365 -0.100 4.426 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.369 -1.017 5.480 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.673 0.589 5.614 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.664 -0.312 6.663 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.822 0.491 6.733 1.00 0.00 C ATOM 55 OH TYR A 25 -3.136 1.166 7.871 1.00 0.00 O ATOM 0 H TYR A 25 -3.880 -1.064 1.762 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.476 -3.484 2.008 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.956 -2.242 3.263 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.720 -1.005 2.285 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.009 -0.003 3.565 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.487 -1.639 5.431 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.565 1.195 5.668 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.005 -0.386 7.515 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.452 0.996 8.552 1.00 0.00 H new ATOM 65 N ASN A 26 -4.770 -3.212 4.233 1.00 0.00 N ATOM 66 CA ASN A 26 -5.392 -3.687 5.473 1.00 0.00 C ATOM 67 C ASN A 26 -6.808 -4.259 5.258 1.00 0.00 C ATOM 68 O ASN A 26 -7.115 -5.349 5.744 1.00 0.00 O ATOM 69 CB ASN A 26 -5.418 -2.490 6.443 1.00 0.00 C ATOM 70 CG ASN A 26 -6.189 -2.781 7.721 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.670 -3.353 8.669 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.449 -2.408 7.789 1.00 0.00 N ATOM 0 H ASN A 26 -5.389 -2.614 3.685 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.812 -4.516 5.877 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.395 -2.212 6.697 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.866 -1.632 5.942 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.992 -2.596 8.632 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.883 -1.931 6.999 1.00 0.00 H new ATOM 79 N CYS A 27 -7.666 -3.527 4.543 1.00 0.00 N ATOM 80 CA CYS A 27 -9.107 -3.778 4.473 1.00 0.00 C ATOM 81 C CYS A 27 -9.503 -4.890 3.475 1.00 0.00 C ATOM 82 O CYS A 27 -10.612 -5.423 3.545 1.00 0.00 O ATOM 83 CB CYS A 27 -9.796 -2.448 4.114 1.00 0.00 C ATOM 84 SG CYS A 27 -9.292 -1.115 5.249 1.00 0.00 S ATOM 0 H CYS A 27 -7.371 -2.726 3.985 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.435 -4.147 5.445 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.546 -2.171 3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.878 -2.574 4.155 1.00 0.00 H new ATOM 0 HG CYS A 27 -8.226 -0.532 4.787 1.00 0.00 H new ATOM 89 N GLY A 28 -8.628 -5.221 2.519 1.00 0.00 N ATOM 90 CA GLY A 28 -8.875 -6.205 1.453 1.00 0.00 C ATOM 91 C GLY A 28 -9.906 -5.792 0.386 1.00 0.00 C ATOM 92 O GLY A 28 -10.266 -6.615 -0.457 1.00 0.00 O ATOM 0 H GLY A 28 -7.700 -4.801 2.462 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.929 -6.418 0.954 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.209 -7.135 1.913 1.00 0.00 H new ATOM 96 N LYS A 29 -10.402 -4.545 0.404 1.00 0.00 N ATOM 97 CA LYS A 29 -11.346 -3.989 -0.591 1.00 0.00 C ATOM 98 C LYS A 29 -10.583 -3.444 -1.818 1.00 0.00 C ATOM 99 O LYS A 29 -9.733 -2.571 -1.624 1.00 0.00 O ATOM 100 CB LYS A 29 -12.179 -2.860 0.050 1.00 0.00 C ATOM 101 CG LYS A 29 -13.516 -3.281 0.686 1.00 0.00 C ATOM 102 CD LYS A 29 -13.409 -4.175 1.931 1.00 0.00 C ATOM 103 CE LYS A 29 -13.332 -5.667 1.580 1.00 0.00 C ATOM 104 NZ LYS A 29 -13.130 -6.494 2.796 1.00 0.00 N ATOM 0 H LYS A 29 -10.153 -3.873 1.130 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.012 -4.787 -0.921 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.571 -2.378 0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.384 -2.109 -0.713 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.069 -2.381 0.954 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.106 -3.806 -0.066 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.524 -3.893 2.501 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.271 -4.001 2.574 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.249 -5.973 1.077 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.513 -5.837 0.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.116 -7.500 2.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.226 -6.240 3.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.907 -6.322 3.466 1.00 0.00 H new ATOM 118 N PRO A 30 -10.887 -3.884 -3.061 1.00 0.00 N ATOM 119 CA PRO A 30 -10.300 -3.356 -4.305 1.00 0.00 C ATOM 120 C PRO A 30 -10.404 -1.834 -4.507 1.00 0.00 C ATOM 121 O PRO A 30 -9.509 -1.227 -5.100 1.00 0.00 O ATOM 122 CB PRO A 30 -11.021 -4.087 -5.443 1.00 0.00 C ATOM 123 CG PRO A 30 -11.434 -5.411 -4.810 1.00 0.00 C ATOM 124 CD PRO A 30 -11.759 -5.011 -3.374 1.00 0.00 C ATOM 0 HA PRO A 30 -9.225 -3.533 -4.271 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.885 -3.525 -5.797 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.366 -4.239 -6.301 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.296 -5.849 -5.313 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.632 -6.148 -4.853 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.808 -4.731 -3.275 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.584 -5.841 -2.689 1.00 0.00 H new ATOM 132 N GLY A 31 -11.473 -1.205 -4.004 1.00 0.00 N ATOM 133 CA GLY A 31 -11.801 0.219 -4.191 1.00 0.00 C ATOM 134 C GLY A 31 -11.004 1.195 -3.312 1.00 0.00 C ATOM 135 O GLY A 31 -11.556 2.189 -2.835 1.00 0.00 O ATOM 0 H GLY A 31 -12.163 -1.692 -3.432 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.636 0.479 -5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.863 0.360 -3.991 1.00 0.00 H new ATOM 139 N HIS A 32 -9.724 0.905 -3.066 1.00 0.00 N ATOM 140 CA HIS A 32 -8.834 1.720 -2.238 1.00 0.00 C ATOM 141 C HIS A 32 -7.827 2.548 -3.053 1.00 0.00 C ATOM 142 O HIS A 32 -7.506 2.255 -4.208 1.00 0.00 O ATOM 143 CB HIS A 32 -8.146 0.832 -1.189 1.00 0.00 C ATOM 144 CG HIS A 32 -8.943 0.721 0.081 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.104 0.006 0.263 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.627 1.285 1.283 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.478 0.139 1.548 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.590 0.892 2.222 1.00 0.00 N ATOM 0 H HIS A 32 -9.267 0.076 -3.447 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.448 2.460 -1.725 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.991 -0.163 -1.605 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.161 1.240 -0.962 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.595 -0.531 -0.452 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.779 1.925 1.477 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.367 -0.298 1.979 1.00 0.00 H new ATOM 156 N LEU A 33 -7.362 3.619 -2.406 1.00 0.00 N ATOM 157 CA LEU A 33 -6.486 4.689 -2.890 1.00 0.00 C ATOM 158 C LEU A 33 -5.755 5.298 -1.678 1.00 0.00 C ATOM 159 O LEU A 33 -6.154 5.061 -0.533 1.00 0.00 O ATOM 160 CB LEU A 33 -7.349 5.792 -3.550 1.00 0.00 C ATOM 161 CG LEU A 33 -8.064 5.434 -4.867 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.941 6.606 -5.307 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.074 5.132 -5.995 1.00 0.00 C ATOM 0 H LEU A 33 -7.616 3.774 -1.430 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.773 4.294 -3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.105 6.105 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.709 6.655 -3.737 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.661 4.542 -4.678 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.447 6.352 -6.239 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.683 6.814 -4.536 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.319 7.488 -5.460 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.622 4.885 -6.904 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.449 6.007 -6.175 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.444 4.289 -5.711 1.00 0.00 H new ATOM 175 N SER A 34 -4.778 6.176 -1.917 1.00 0.00 N ATOM 176 CA SER A 34 -4.128 7.024 -0.895 1.00 0.00 C ATOM 177 C SER A 34 -5.095 7.921 -0.095 1.00 0.00 C ATOM 178 O SER A 34 -4.743 8.425 0.973 1.00 0.00 O ATOM 179 CB SER A 34 -3.084 7.926 -1.565 1.00 0.00 C ATOM 180 OG SER A 34 -2.198 7.159 -2.365 1.00 0.00 O ATOM 0 H SER A 34 -4.401 6.327 -2.853 1.00 0.00 H new ATOM 0 HA SER A 34 -3.679 6.330 -0.185 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.584 8.673 -2.181 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.520 8.466 -0.804 1.00 0.00 H new ATOM 0 HG SER A 34 -1.541 7.752 -2.785 1.00 0.00 H new ATOM 186 N SER A 35 -6.315 8.130 -0.607 1.00 0.00 N ATOM 187 CA SER A 35 -7.417 8.869 0.030 1.00 0.00 C ATOM 188 C SER A 35 -8.426 7.970 0.773 1.00 0.00 C ATOM 189 O SER A 35 -9.334 8.483 1.431 1.00 0.00 O ATOM 190 CB SER A 35 -8.150 9.678 -1.047 1.00 0.00 C ATOM 191 OG SER A 35 -8.586 8.825 -2.097 1.00 0.00 O ATOM 0 H SER A 35 -6.575 7.770 -1.525 1.00 0.00 H new ATOM 0 HA SER A 35 -6.973 9.515 0.787 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.006 10.190 -0.607 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.489 10.447 -1.446 1.00 0.00 H new ATOM 0 HG SER A 35 -9.054 9.355 -2.776 1.00 0.00 H new ATOM 197 N GLN A 36 -8.265 6.642 0.702 1.00 0.00 N ATOM 198 CA GLN A 36 -9.144 5.644 1.333 1.00 0.00 C ATOM 199 C GLN A 36 -8.462 4.996 2.558 1.00 0.00 C ATOM 200 O GLN A 36 -9.092 4.874 3.610 1.00 0.00 O ATOM 201 CB GLN A 36 -9.525 4.594 0.272 1.00 0.00 C ATOM 202 CG GLN A 36 -10.815 3.819 0.594 1.00 0.00 C ATOM 203 CD GLN A 36 -12.067 4.571 0.151 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.595 5.427 0.849 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.591 4.288 -1.024 1.00 0.00 N ATOM 0 H GLN A 36 -7.494 6.217 0.187 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.048 6.127 1.703 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.643 5.091 -0.691 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.704 3.885 0.166 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.785 2.847 0.102 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.866 3.632 1.667 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.162 3.577 -1.616 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.426 4.780 -1.342 1.00 0.00 H new ATOM 214 N CYS A 37 -7.162 4.681 2.433 1.00 0.00 N ATOM 215 CA CYS A 37 -6.225 4.300 3.500 1.00 0.00 C ATOM 216 C CYS A 37 -4.821 4.874 3.206 1.00 0.00 C ATOM 217 O CYS A 37 -4.567 5.426 2.133 1.00 0.00 O ATOM 218 CB CYS A 37 -6.150 2.764 3.628 1.00 0.00 C ATOM 219 SG CYS A 37 -7.513 2.113 4.630 1.00 0.00 S ATOM 0 H CYS A 37 -6.708 4.687 1.520 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.587 4.712 4.442 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.179 2.313 2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.199 2.482 4.079 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.420 1.604 3.850 1.00 0.00 H new ATOM 224 N ARG A 38 -3.888 4.704 4.152 1.00 0.00 N ATOM 225 CA ARG A 38 -2.485 5.150 4.042 1.00 0.00 C ATOM 226 C ARG A 38 -1.746 4.601 2.812 1.00 0.00 C ATOM 227 O ARG A 38 -0.915 5.320 2.254 1.00 0.00 O ATOM 228 CB ARG A 38 -1.736 4.814 5.344 1.00 0.00 C ATOM 229 CG ARG A 38 -2.200 5.690 6.526 1.00 0.00 C ATOM 230 CD ARG A 38 -2.543 4.888 7.792 1.00 0.00 C ATOM 231 NE ARG A 38 -3.742 4.040 7.626 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.010 4.412 7.633 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.374 5.657 7.760 1.00 0.00 N ATOM 234 NH2 ARG A 38 -5.947 3.526 7.487 1.00 0.00 N ATOM 0 H ARG A 38 -4.089 4.241 5.039 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.506 6.230 3.895 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.891 3.763 5.590 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.665 4.951 5.191 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.416 6.409 6.763 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.076 6.262 6.221 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.694 4.260 8.060 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.703 5.577 8.621 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.569 3.044 7.489 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.669 6.387 7.859 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.364 5.901 7.760 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.705 2.543 7.367 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.926 3.813 7.492 1.00 0.00 H new ATOM 248 N ALA A 39 -2.071 3.391 2.347 1.00 0.00 N ATOM 249 CA ALA A 39 -1.598 2.838 1.072 1.00 0.00 C ATOM 250 C ALA A 39 -2.465 1.664 0.550 1.00 0.00 C ATOM 251 O ALA A 39 -3.158 1.010 1.336 1.00 0.00 O ATOM 252 CB ALA A 39 -0.150 2.351 1.259 1.00 0.00 C ATOM 0 H ALA A 39 -2.683 2.754 2.857 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.665 3.632 0.328 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.218 1.936 0.321 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.480 3.189 1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.122 1.582 2.031 1.00 0.00 H new ATOM 258 N PRO A 40 -2.376 1.332 -0.754 1.00 0.00 N ATOM 259 CA PRO A 40 -2.733 0.008 -1.266 1.00 0.00 C ATOM 260 C PRO A 40 -1.696 -1.057 -0.846 1.00 0.00 C ATOM 261 O PRO A 40 -0.605 -0.731 -0.374 1.00 0.00 O ATOM 262 CB PRO A 40 -2.782 0.180 -2.787 1.00 0.00 C ATOM 263 CG PRO A 40 -1.721 1.245 -3.054 1.00 0.00 C ATOM 264 CD PRO A 40 -1.819 2.153 -1.826 1.00 0.00 C ATOM 0 HA PRO A 40 -3.684 -0.344 -0.866 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.556 -0.752 -3.305 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.768 0.501 -3.124 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.728 0.808 -3.153 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.922 1.791 -3.976 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.839 2.541 -1.550 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.457 3.014 -2.028 1.00 0.00 H new ATOM 272 N LYS A 41 -2.014 -2.339 -1.066 1.00 0.00 N ATOM 273 CA LYS A 41 -1.239 -3.524 -0.634 1.00 0.00 C ATOM 274 C LYS A 41 0.221 -3.579 -1.099 1.00 0.00 C ATOM 275 O LYS A 41 1.017 -4.301 -0.499 1.00 0.00 O ATOM 276 CB LYS A 41 -2.022 -4.797 -1.028 1.00 0.00 C ATOM 277 CG LYS A 41 -1.604 -6.101 -0.320 1.00 0.00 C ATOM 278 CD LYS A 41 -1.732 -6.026 1.211 1.00 0.00 C ATOM 279 CE LYS A 41 -1.488 -7.388 1.866 1.00 0.00 C ATOM 280 NZ LYS A 41 -1.590 -7.297 3.347 1.00 0.00 N ATOM 0 H LYS A 41 -2.859 -2.598 -1.575 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.140 -3.449 0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.080 -4.624 -0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.919 -4.943 -2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.219 -6.921 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.572 -6.334 -0.581 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.017 -5.301 1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.727 -5.667 1.476 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.214 -8.110 1.492 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.500 -7.757 1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.644 -7.401 3.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.987 -6.373 3.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.210 -8.054 3.699 1.00 0.00 H new ATOM 294 N VAL A 42 0.600 -2.785 -2.101 1.00 0.00 N ATOM 295 CA VAL A 42 1.994 -2.541 -2.523 1.00 0.00 C ATOM 296 C VAL A 42 2.902 -2.131 -1.350 1.00 0.00 C ATOM 297 O VAL A 42 4.077 -2.497 -1.323 1.00 0.00 O ATOM 298 CB VAL A 42 2.026 -1.452 -3.622 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.433 -1.225 -4.186 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.115 -1.807 -4.807 1.00 0.00 C ATOM 0 H VAL A 42 -0.075 -2.271 -2.667 1.00 0.00 H new ATOM 0 HA VAL A 42 2.383 -3.480 -2.917 1.00 0.00 H new ATOM 0 HB VAL A 42 1.676 -0.546 -3.128 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.397 -0.451 -4.953 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.100 -0.910 -3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.804 -2.152 -4.623 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.167 -1.016 -5.556 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.443 -2.748 -5.249 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.087 -1.909 -4.458 1.00 0.00 H new ATOM 310 N CYS A 43 2.357 -1.404 -0.369 1.00 0.00 N ATOM 311 CA CYS A 43 3.079 -0.779 0.741 1.00 0.00 C ATOM 312 C CYS A 43 2.193 -0.713 2.011 1.00 0.00 C ATOM 313 O CYS A 43 1.219 -1.453 2.153 1.00 0.00 O ATOM 314 CB CYS A 43 3.518 0.606 0.223 1.00 0.00 C ATOM 315 SG CYS A 43 4.757 1.371 1.301 1.00 0.00 S ATOM 0 H CYS A 43 1.353 -1.228 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 43 3.952 -1.354 1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.925 0.505 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.648 1.259 0.150 1.00 0.00 H new ATOM 0 HG CYS A 43 5.939 1.211 0.785 1.00 0.00 H new ATOM 320 N PHE A 44 2.542 0.192 2.922 1.00 0.00 N ATOM 321 CA PHE A 44 1.736 0.669 4.050 1.00 0.00 C ATOM 322 C PHE A 44 1.685 2.211 4.133 1.00 0.00 C ATOM 323 O PHE A 44 0.790 2.748 4.788 1.00 0.00 O ATOM 324 CB PHE A 44 2.274 0.070 5.360 1.00 0.00 C ATOM 325 CG PHE A 44 3.532 0.744 5.886 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.791 0.434 5.339 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.435 1.715 6.903 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.944 1.097 5.802 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.587 2.374 7.367 1.00 0.00 C ATOM 330 CZ PHE A 44 5.842 2.067 6.813 1.00 0.00 C ATOM 0 H PHE A 44 3.456 0.644 2.892 1.00 0.00 H new ATOM 0 HA PHE A 44 0.711 0.334 3.889 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.496 0.134 6.121 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.481 -0.989 5.204 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.873 -0.313 4.563 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.471 1.954 7.328 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.909 0.859 5.379 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.508 3.115 8.148 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.727 2.576 7.164 1.00 0.00 H new ATOM 340 N LYS A 45 2.613 2.930 3.467 1.00 0.00 N ATOM 341 CA LYS A 45 2.698 4.406 3.473 1.00 0.00 C ATOM 342 C LYS A 45 3.440 4.981 2.256 1.00 0.00 C ATOM 343 O LYS A 45 2.840 5.728 1.480 1.00 0.00 O ATOM 344 CB LYS A 45 3.368 4.842 4.794 1.00 0.00 C ATOM 345 CG LYS A 45 3.409 6.369 4.978 1.00 0.00 C ATOM 346 CD LYS A 45 4.067 6.790 6.304 1.00 0.00 C ATOM 347 CE LYS A 45 3.240 6.366 7.527 1.00 0.00 C ATOM 348 NZ LYS A 45 3.865 6.831 8.794 1.00 0.00 N ATOM 0 H LYS A 45 3.338 2.492 2.899 1.00 0.00 H new ATOM 0 HA LYS A 45 1.687 4.808 3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.831 4.396 5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.385 4.452 4.824 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.956 6.816 4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.393 6.763 4.940 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.061 6.348 6.370 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.198 7.872 6.314 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.232 6.774 7.446 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.144 5.280 7.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.282 6.528 9.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.817 6.422 8.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.934 7.869 8.787 1.00 0.00 H new ATOM 362 N CYS A 46 4.719 4.648 2.081 1.00 0.00 N ATOM 363 CA CYS A 46 5.642 5.260 1.117 1.00 0.00 C ATOM 364 C CYS A 46 5.302 5.014 -0.373 1.00 0.00 C ATOM 365 O CYS A 46 5.531 5.902 -1.197 1.00 0.00 O ATOM 366 CB CYS A 46 7.095 4.852 1.461 1.00 0.00 C ATOM 367 SG CYS A 46 7.240 3.395 2.544 1.00 0.00 S ATOM 0 H CYS A 46 5.162 3.912 2.630 1.00 0.00 H new ATOM 0 HA CYS A 46 5.526 6.338 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.631 4.653 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.591 5.696 1.941 1.00 0.00 H new ATOM 0 HG CYS A 46 6.454 2.454 2.113 1.00 0.00 H new ATOM 372 N LYS A 47 4.723 3.851 -0.707 1.00 0.00 N ATOM 373 CA LYS A 47 4.132 3.443 -2.008 1.00 0.00 C ATOM 374 C LYS A 47 4.900 3.760 -3.315 1.00 0.00 C ATOM 375 O LYS A 47 4.300 3.768 -4.390 1.00 0.00 O ATOM 376 CB LYS A 47 2.646 3.869 -2.038 1.00 0.00 C ATOM 377 CG LYS A 47 2.419 5.385 -2.188 1.00 0.00 C ATOM 378 CD LYS A 47 0.930 5.749 -2.284 1.00 0.00 C ATOM 379 CE LYS A 47 0.142 5.479 -0.994 1.00 0.00 C ATOM 380 NZ LYS A 47 0.501 6.421 0.098 1.00 0.00 N ATOM 0 H LYS A 47 4.645 3.101 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 47 4.229 2.357 -2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.151 3.357 -2.863 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.166 3.532 -1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.862 5.902 -1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.935 5.740 -3.080 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.839 6.805 -2.540 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.479 5.183 -3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.925 5.557 -1.201 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.329 4.457 -0.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.138 6.276 0.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.482 6.248 0.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.411 7.399 -0.244 1.00 0.00 H new ATOM 394 N GLN A 48 6.214 3.999 -3.256 1.00 0.00 N ATOM 395 CA GLN A 48 7.050 4.291 -4.439 1.00 0.00 C ATOM 396 C GLN A 48 7.140 3.084 -5.413 1.00 0.00 C ATOM 397 O GLN A 48 7.071 1.941 -4.945 1.00 0.00 O ATOM 398 CB GLN A 48 8.454 4.745 -3.995 1.00 0.00 C ATOM 399 CG GLN A 48 8.470 5.991 -3.094 1.00 0.00 C ATOM 400 CD GLN A 48 7.779 7.196 -3.731 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.268 7.799 -4.679 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.615 7.583 -3.256 1.00 0.00 N ATOM 0 H GLN A 48 6.738 3.997 -2.381 1.00 0.00 H new ATOM 0 HA GLN A 48 6.570 5.100 -4.989 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.936 3.924 -3.465 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.053 4.947 -4.883 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.980 5.756 -2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.503 6.252 -2.862 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.197 7.090 -2.467 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.131 8.376 -3.676 1.00 0.00 H new ATOM 411 N PRO A 49 7.337 3.299 -6.735 1.00 0.00 N ATOM 412 CA PRO A 49 7.167 2.287 -7.796 1.00 0.00 C ATOM 413 C PRO A 49 7.875 0.923 -7.664 1.00 0.00 C ATOM 414 O PRO A 49 7.419 -0.045 -8.276 1.00 0.00 O ATOM 415 CB PRO A 49 7.615 2.975 -9.091 1.00 0.00 C ATOM 416 CG PRO A 49 7.272 4.437 -8.845 1.00 0.00 C ATOM 417 CD PRO A 49 7.554 4.607 -7.355 1.00 0.00 C ATOM 0 HA PRO A 49 6.121 1.985 -7.747 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.681 2.837 -9.273 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.090 2.579 -9.960 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.886 5.103 -9.451 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.232 4.654 -9.087 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.576 4.949 -7.191 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.894 5.357 -6.919 1.00 0.00 H new ATOM 425 N GLY A 50 8.971 0.820 -6.901 1.00 0.00 N ATOM 426 CA GLY A 50 9.731 -0.432 -6.723 1.00 0.00 C ATOM 427 C GLY A 50 10.455 -0.595 -5.378 1.00 0.00 C ATOM 428 O GLY A 50 11.166 -1.581 -5.180 1.00 0.00 O ATOM 0 H GLY A 50 9.361 1.608 -6.384 1.00 0.00 H new ATOM 0 HA2 GLY A 50 9.046 -1.270 -6.848 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.470 -0.502 -7.521 1.00 0.00 H new ATOM 432 N HIS A 51 10.285 0.348 -4.444 1.00 0.00 N ATOM 433 CA HIS A 51 10.958 0.344 -3.134 1.00 0.00 C ATOM 434 C HIS A 51 10.566 -0.843 -2.229 1.00 0.00 C ATOM 435 O HIS A 51 11.335 -1.249 -1.357 1.00 0.00 O ATOM 436 CB HIS A 51 10.650 1.669 -2.413 1.00 0.00 C ATOM 437 CG HIS A 51 9.304 1.682 -1.720 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.063 1.511 -2.300 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.116 1.658 -0.365 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.159 1.370 -1.320 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.751 1.463 -0.120 1.00 0.00 N ATOM 0 H HIS A 51 9.667 1.149 -4.576 1.00 0.00 H new ATOM 0 HA HIS A 51 12.025 0.234 -3.328 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.430 1.863 -1.677 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.685 2.484 -3.136 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.868 1.495 -3.301 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.886 1.770 0.384 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.103 1.205 -1.475 1.00 0.00 H new ATOM 449 N PHE A 52 9.357 -1.387 -2.407 1.00 0.00 N ATOM 450 CA PHE A 52 8.760 -2.367 -1.499 1.00 0.00 C ATOM 451 C PHE A 52 9.586 -3.656 -1.414 1.00 0.00 C ATOM 452 O PHE A 52 9.862 -4.121 -0.309 1.00 0.00 O ATOM 453 CB PHE A 52 7.295 -2.614 -1.888 1.00 0.00 C ATOM 454 CG PHE A 52 7.048 -2.954 -3.348 1.00 0.00 C ATOM 455 CD1 PHE A 52 7.081 -4.293 -3.784 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.778 -1.927 -4.275 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.861 -4.601 -5.139 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.553 -2.237 -5.628 1.00 0.00 C ATOM 459 CZ PHE A 52 6.600 -3.574 -6.061 1.00 0.00 C ATOM 0 H PHE A 52 8.758 -1.154 -3.199 1.00 0.00 H new ATOM 0 HA PHE A 52 8.769 -1.957 -0.489 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.908 -3.427 -1.274 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.717 -1.724 -1.639 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.276 -5.085 -3.076 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.744 -0.899 -3.945 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.893 -5.628 -5.471 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.344 -1.448 -6.335 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.436 -3.811 -7.102 1.00 0.00 H new ATOM 469 N SER A 53 10.100 -4.162 -2.537 1.00 0.00 N ATOM 470 CA SER A 53 10.972 -5.351 -2.613 1.00 0.00 C ATOM 471 C SER A 53 12.299 -5.244 -1.834 1.00 0.00 C ATOM 472 O SER A 53 13.027 -6.236 -1.735 1.00 0.00 O ATOM 473 CB SER A 53 11.279 -5.675 -4.082 1.00 0.00 C ATOM 474 OG SER A 53 10.076 -5.859 -4.813 1.00 0.00 O ATOM 0 H SER A 53 9.919 -3.747 -3.451 1.00 0.00 H new ATOM 0 HA SER A 53 10.407 -6.149 -2.132 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.860 -4.866 -4.525 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.889 -6.576 -4.142 1.00 0.00 H new ATOM 0 HG SER A 53 10.289 -6.063 -5.748 1.00 0.00 H new ATOM 480 N LYS A 54 12.618 -4.067 -1.273 1.00 0.00 N ATOM 481 CA LYS A 54 13.810 -3.789 -0.452 1.00 0.00 C ATOM 482 C LYS A 54 13.513 -3.001 0.840 1.00 0.00 C ATOM 483 O LYS A 54 14.450 -2.521 1.482 1.00 0.00 O ATOM 484 CB LYS A 54 14.890 -3.126 -1.332 1.00 0.00 C ATOM 485 CG LYS A 54 14.477 -1.752 -1.895 1.00 0.00 C ATOM 486 CD LYS A 54 15.611 -1.041 -2.647 1.00 0.00 C ATOM 487 CE LYS A 54 16.002 -1.779 -3.937 1.00 0.00 C ATOM 488 NZ LYS A 54 17.077 -1.061 -4.670 1.00 0.00 N ATOM 0 H LYS A 54 12.025 -3.244 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 54 14.192 -4.742 -0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.801 -3.009 -0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.128 -3.791 -2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.629 -1.882 -2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.139 -1.117 -1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.302 -0.025 -2.891 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.482 -0.962 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 54 16.337 -2.787 -3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.127 -1.880 -4.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 17.317 -1.586 -5.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.747 -0.108 -4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.920 -0.987 -4.065 1.00 0.00 H new ATOM 502 N GLN A 55 12.239 -2.861 1.235 1.00 0.00 N ATOM 503 CA GLN A 55 11.849 -2.197 2.492 1.00 0.00 C ATOM 504 C GLN A 55 10.539 -2.734 3.109 1.00 0.00 C ATOM 505 O GLN A 55 10.525 -3.093 4.289 1.00 0.00 O ATOM 506 CB GLN A 55 11.735 -0.681 2.238 1.00 0.00 C ATOM 507 CG GLN A 55 11.667 0.112 3.552 1.00 0.00 C ATOM 508 CD GLN A 55 11.332 1.579 3.308 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.191 2.431 3.122 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.062 1.918 3.294 1.00 0.00 N ATOM 0 H GLN A 55 11.447 -3.205 0.692 1.00 0.00 H new ATOM 0 HA GLN A 55 12.627 -2.416 3.223 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.592 -0.345 1.654 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.844 -0.478 1.644 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.914 -0.330 4.205 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.622 0.038 4.071 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.344 1.211 3.449 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.795 2.888 3.128 1.00 0.00 H new ATOM 519 N CYS A 56 9.456 -2.803 2.326 1.00 0.00 N ATOM 520 CA CYS A 56 8.083 -3.049 2.804 1.00 0.00 C ATOM 521 C CYS A 56 7.547 -4.461 2.454 1.00 0.00 C ATOM 522 O CYS A 56 6.428 -4.824 2.836 1.00 0.00 O ATOM 523 CB CYS A 56 7.174 -1.934 2.253 1.00 0.00 C ATOM 524 SG CYS A 56 7.777 -0.294 2.756 1.00 0.00 S ATOM 0 H CYS A 56 9.508 -2.687 1.314 1.00 0.00 H new ATOM 0 HA CYS A 56 8.089 -3.025 3.894 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.137 -1.994 1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.156 -2.078 2.615 1.00 0.00 H new ATOM 0 HG CYS A 56 7.816 0.490 1.720 1.00 0.00 H new ATOM 529 N ARG A 57 8.339 -5.251 1.718 1.00 0.00 N ATOM 530 CA ARG A 57 8.033 -6.605 1.220 1.00 0.00 C ATOM 531 C ARG A 57 9.294 -7.473 1.014 1.00 0.00 C ATOM 532 O ARG A 57 9.257 -8.450 0.261 1.00 0.00 O ATOM 533 CB ARG A 57 7.208 -6.463 -0.081 1.00 0.00 C ATOM 534 CG ARG A 57 6.191 -7.595 -0.330 1.00 0.00 C ATOM 535 CD ARG A 57 5.201 -7.823 0.826 1.00 0.00 C ATOM 536 NE ARG A 57 4.624 -6.557 1.325 1.00 0.00 N ATOM 537 CZ ARG A 57 3.576 -5.915 0.853 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.841 -6.382 -0.113 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.233 -4.760 1.341 1.00 0.00 N ATOM 0 H ARG A 57 9.270 -4.946 1.435 1.00 0.00 H new ATOM 0 HA ARG A 57 7.452 -7.136 1.974 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.674 -5.513 -0.054 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.894 -6.418 -0.927 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.628 -7.369 -1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.734 -8.521 -0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.398 -8.479 0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.710 -8.335 1.643 1.00 0.00 H new ATOM 0 HE ARG A 57 5.091 -6.132 2.126 1.00 0.00 H new ATOM 0 HH11 ARG A 57 3.068 -7.281 -0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 57 2.038 -5.849 -0.446 1.00 0.00 H new ATOM 0 HH21 ARG A 57 3.777 -4.343 2.096 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.419 -4.270 0.969 1.00 0.00 H new ATOM 553 N SER A 58 10.409 -7.096 1.652 1.00 0.00 N ATOM 554 CA SER A 58 11.734 -7.755 1.596 1.00 0.00 C ATOM 555 C SER A 58 11.688 -9.275 1.814 1.00 0.00 C ATOM 556 O SER A 58 11.055 -9.731 2.792 1.00 0.00 O ATOM 557 CB SER A 58 12.671 -7.129 2.631 1.00 0.00 C ATOM 558 OG SER A 58 12.735 -5.725 2.437 1.00 0.00 O ATOM 559 OXT SER A 58 12.324 -10.006 1.018 1.00 0.00 O ATOM 0 H SER A 58 10.418 -6.276 2.258 1.00 0.00 H new ATOM 0 HA SER A 58 12.103 -7.595 0.583 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.315 -7.350 3.637 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.667 -7.563 2.542 1.00 0.00 H new ATOM 0 HG SER A 58 13.335 -5.330 3.104 1.00 0.00 H new