USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 365 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 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= -1.3 USER MOD Set 2.1: A 11 TYR OH : rot -130:sc= -0.78 USER MOD Set 2.2: A 34 LYS NZ :NH3+ -146:sc= 0.378 (180deg=0) USER MOD Single : A 5 SER OG : rot 39:sc= 0.988 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 107:sc= 0.0895 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.287 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.347 K(o=-0.35,f=-0.94) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00685 USER MOD Single : A 33 ASN : amide:sc= -1.17 K(o=-1.2,f=-3.1!) USER MOD Single : A 36 ASN : amide:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 39 ASN : amide:sc= -2.55 K(o=-2.6,f=-6.6!) USER MOD Single : A 44 SER OG : rot -19:sc= 1.26 USER MOD Single : A 45 ASN : amide:sc= -0.354 K(o=-0.35,f=-2.1!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -3.12 K(o=-3.1,f=-2.5) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.864 5.740 4.981 1.00 0.00 N ATOM 59 CA SER A 5 5.787 4.712 4.515 1.00 0.00 C ATOM 60 C SER A 5 5.269 3.325 4.891 1.00 0.00 C ATOM 61 O SER A 5 5.533 2.836 5.991 1.00 0.00 O ATOM 62 CB SER A 5 7.193 4.939 5.051 1.00 0.00 C ATOM 63 OG SER A 5 7.236 4.812 6.462 1.00 0.00 O ATOM 0 HA SER A 5 5.844 4.776 3.428 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.877 4.221 4.599 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.538 5.932 4.763 1.00 0.00 H new ATOM 0 HG SER A 5 6.650 4.078 6.742 1.00 0.00 H new ATOM 69 N VAL A 6 4.780 2.606 3.883 1.00 0.00 N ATOM 70 CA VAL A 6 4.594 1.162 3.996 1.00 0.00 C ATOM 71 C VAL A 6 5.586 0.434 3.092 1.00 0.00 C ATOM 72 O VAL A 6 5.934 0.925 2.017 1.00 0.00 O ATOM 73 CB VAL A 6 3.124 0.786 3.720 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.892 -0.711 3.858 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.146 1.569 4.586 1.00 0.00 C ATOM 0 H VAL A 6 4.506 2.998 2.982 1.00 0.00 H new ATOM 0 HA VAL A 6 4.806 0.840 5.016 1.00 0.00 H new ATOM 0 HB VAL A 6 2.928 1.065 2.685 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.845 -0.937 3.656 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.522 -1.244 3.146 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.142 -1.026 4.871 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.126 1.264 4.350 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.350 1.369 5.638 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.260 2.635 4.391 1.00 0.00 H new ATOM 85 N ASP A 7 6.244 -0.570 3.670 1.00 0.00 N ATOM 86 CA ASP A 7 7.389 -1.203 3.030 1.00 0.00 C ATOM 87 C ASP A 7 6.921 -2.276 2.050 1.00 0.00 C ATOM 88 O ASP A 7 5.837 -2.839 2.206 1.00 0.00 O ATOM 89 CB ASP A 7 8.407 -1.695 4.056 1.00 0.00 C ATOM 90 CG ASP A 7 9.543 -0.718 4.290 1.00 0.00 C ATOM 91 OD1 ASP A 7 10.241 -0.318 3.347 1.00 0.00 O ATOM 92 OD2 ASP A 7 9.717 -0.345 5.471 1.00 0.00 O ATOM 0 H ASP A 7 6.001 -0.960 4.581 1.00 0.00 H new ATOM 0 HA ASP A 7 7.925 -0.460 2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.898 -1.883 5.001 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.819 -2.647 3.721 1.00 0.00 H new ATOM 97 N CYS A 8 7.635 -2.379 0.931 1.00 0.00 N ATOM 98 CA CYS A 8 7.120 -3.096 -0.233 1.00 0.00 C ATOM 99 C CYS A 8 8.180 -4.046 -0.779 1.00 0.00 C ATOM 100 O CYS A 8 8.241 -4.312 -1.979 1.00 0.00 O ATOM 101 CB CYS A 8 6.624 -2.129 -1.306 1.00 0.00 C ATOM 102 SG CYS A 8 5.382 -0.943 -0.731 1.00 0.00 S ATOM 0 H CYS A 8 8.565 -1.978 0.806 1.00 0.00 H new ATOM 0 HA CYS A 8 6.262 -3.690 0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.477 -1.579 -1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.204 -2.705 -2.130 1.00 0.00 H new ATOM 107 N SER A 9 9.177 -4.313 0.067 1.00 0.00 N ATOM 108 CA SER A 9 10.345 -5.073 -0.346 1.00 0.00 C ATOM 109 C SER A 9 9.971 -6.512 -0.686 1.00 0.00 C ATOM 110 O SER A 9 10.788 -7.258 -1.234 1.00 0.00 O ATOM 111 CB SER A 9 11.449 -5.026 0.704 1.00 0.00 C ATOM 112 OG SER A 9 12.590 -4.340 0.223 1.00 0.00 O ATOM 0 H SER A 9 9.193 -4.011 1.041 1.00 0.00 H new ATOM 0 HA SER A 9 10.736 -4.604 -1.249 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.078 -4.533 1.602 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.726 -6.041 0.989 1.00 0.00 H new ATOM 0 HG SER A 9 13.280 -4.325 0.919 1.00 0.00 H new ATOM 118 N GLU A 10 8.854 -6.964 -0.126 1.00 0.00 N ATOM 119 CA GLU A 10 8.551 -8.391 -0.060 1.00 0.00 C ATOM 120 C GLU A 10 7.368 -8.720 -0.959 1.00 0.00 C ATOM 121 O GLU A 10 6.504 -9.526 -0.619 1.00 0.00 O ATOM 122 CB GLU A 10 8.256 -8.721 1.410 1.00 0.00 C ATOM 123 CG GLU A 10 8.942 -8.147 2.512 1.00 0.00 C ATOM 124 CD GLU A 10 8.725 -6.684 2.774 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.509 -6.377 2.738 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.610 -5.843 2.650 1.00 0.00 O ATOM 0 H GLU A 10 8.142 -6.363 0.289 1.00 0.00 H new ATOM 0 HA GLU A 10 9.389 -8.992 -0.414 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.199 -8.502 1.563 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.375 -9.800 1.508 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.657 -8.696 3.409 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.010 -8.308 2.365 1.00 0.00 H new ATOM 133 N TYR A 11 7.324 -8.055 -2.113 1.00 0.00 N ATOM 134 CA TYR A 11 6.117 -8.060 -2.938 1.00 0.00 C ATOM 135 C TYR A 11 6.498 -8.255 -4.409 1.00 0.00 C ATOM 136 O TYR A 11 7.608 -7.883 -4.807 1.00 0.00 O ATOM 137 CB TYR A 11 5.322 -6.754 -2.746 1.00 0.00 C ATOM 138 CG TYR A 11 4.744 -6.579 -1.360 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.564 -6.174 -0.303 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.441 -6.984 -1.058 1.00 0.00 C ATOM 141 CE1 TYR A 11 5.055 -6.008 0.981 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.922 -6.844 0.228 1.00 0.00 C ATOM 143 CZ TYR A 11 3.732 -6.338 1.243 1.00 0.00 C ATOM 144 OH TYR A 11 3.269 -6.167 2.517 1.00 0.00 O ATOM 0 H TYR A 11 8.099 -7.513 -2.494 1.00 0.00 H new ATOM 0 HA TYR A 11 5.479 -8.887 -2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.975 -5.909 -2.965 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.510 -6.726 -3.472 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.612 -5.987 -0.486 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.825 -7.413 -1.835 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.685 -5.625 1.770 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.900 -7.125 0.436 1.00 0.00 H new ATOM 0 HH TYR A 11 2.820 -6.986 2.815 1.00 0.00 H new ATOM 154 N PRO A 12 5.598 -8.780 -5.246 1.00 0.00 N ATOM 155 CA PRO A 12 4.185 -8.948 -4.885 1.00 0.00 C ATOM 156 C PRO A 12 4.002 -10.277 -4.168 1.00 0.00 C ATOM 157 O PRO A 12 4.979 -10.956 -3.837 1.00 0.00 O ATOM 158 CB PRO A 12 3.589 -8.700 -6.263 1.00 0.00 C ATOM 159 CG PRO A 12 4.705 -8.920 -7.272 1.00 0.00 C ATOM 160 CD PRO A 12 5.959 -9.311 -6.509 1.00 0.00 C ATOM 0 HA PRO A 12 3.699 -8.305 -4.151 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.758 -9.379 -6.452 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.196 -7.686 -6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.430 -9.702 -7.979 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.879 -8.013 -7.851 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.124 -10.388 -6.486 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.863 -8.859 -6.917 1.00 0.00 H new ATOM 168 N LYS A 13 2.785 -10.495 -3.668 1.00 0.00 N ATOM 169 CA LYS A 13 2.535 -11.517 -2.662 1.00 0.00 C ATOM 170 C LYS A 13 1.824 -12.719 -3.287 1.00 0.00 C ATOM 171 O LYS A 13 1.636 -12.755 -4.510 1.00 0.00 O ATOM 172 CB LYS A 13 1.692 -10.991 -1.502 1.00 0.00 C ATOM 173 CG LYS A 13 2.484 -10.172 -0.480 1.00 0.00 C ATOM 174 CD LYS A 13 2.132 -10.510 0.956 1.00 0.00 C ATOM 175 CE LYS A 13 3.192 -11.212 1.703 1.00 0.00 C ATOM 176 NZ LYS A 13 4.115 -10.278 2.361 1.00 0.00 N ATOM 0 H LYS A 13 1.955 -9.972 -3.948 1.00 0.00 H new ATOM 0 HA LYS A 13 3.507 -11.817 -2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.887 -10.374 -1.901 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.225 -11.835 -0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.550 -10.341 -0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.300 -9.112 -0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.886 -9.587 1.482 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.234 -11.128 0.960 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.738 -11.861 2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.751 -11.854 1.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.844 -10.814 2.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.568 -9.676 1.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.587 -9.682 3.031 1.00 0.00 H new ATOM 190 N PRO A 14 1.683 -13.843 -2.571 1.00 0.00 N ATOM 191 CA PRO A 14 0.850 -14.968 -3.008 1.00 0.00 C ATOM 192 C PRO A 14 -0.552 -14.791 -2.450 1.00 0.00 C ATOM 193 O PRO A 14 -1.137 -15.706 -1.872 1.00 0.00 O ATOM 194 CB PRO A 14 1.759 -16.093 -2.525 1.00 0.00 C ATOM 195 CG PRO A 14 2.666 -15.494 -1.460 1.00 0.00 C ATOM 196 CD PRO A 14 2.329 -14.021 -1.326 1.00 0.00 C ATOM 0 HA PRO A 14 0.592 -15.124 -4.056 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.173 -16.916 -2.116 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.345 -16.498 -3.350 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.523 -16.005 -0.508 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.713 -15.621 -1.736 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.678 -13.811 -0.477 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.213 -13.393 -1.214 1.00 0.00 H new ATOM 204 N ALA A 15 -1.191 -13.693 -2.876 1.00 0.00 N ATOM 205 CA ALA A 15 -2.532 -13.370 -2.416 1.00 0.00 C ATOM 206 C ALA A 15 -2.510 -13.024 -0.922 1.00 0.00 C ATOM 207 O ALA A 15 -1.453 -13.115 -0.287 1.00 0.00 O ATOM 208 CB ALA A 15 -3.515 -14.491 -2.709 1.00 0.00 C ATOM 0 H ALA A 15 -0.796 -13.022 -3.535 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.877 -12.496 -2.969 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.505 -14.210 -2.350 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.556 -14.668 -3.784 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.190 -15.401 -2.204 1.00 0.00 H new ATOM 214 N CYS A 16 -3.537 -12.295 -0.488 1.00 0.00 N ATOM 215 CA CYS A 16 -3.418 -11.420 0.681 1.00 0.00 C ATOM 216 C CYS A 16 -4.611 -11.620 1.611 1.00 0.00 C ATOM 217 O CYS A 16 -5.685 -12.036 1.170 1.00 0.00 O ATOM 218 CB CYS A 16 -3.284 -9.961 0.250 1.00 0.00 C ATOM 219 SG CYS A 16 -1.894 -9.635 -0.863 1.00 0.00 S ATOM 0 H CYS A 16 -4.458 -12.292 -0.925 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.514 -11.685 1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.207 -9.654 -0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.175 -9.341 1.140 1.00 0.00 H new ATOM 224 N THR A 17 -4.503 -11.052 2.811 1.00 0.00 N ATOM 225 CA THR A 17 -5.677 -10.787 3.640 1.00 0.00 C ATOM 226 C THR A 17 -6.448 -9.592 3.087 1.00 0.00 C ATOM 227 O THR A 17 -5.875 -8.718 2.437 1.00 0.00 O ATOM 228 CB THR A 17 -5.276 -10.541 5.153 1.00 0.00 C ATOM 229 OG1 THR A 17 -4.031 -9.774 5.122 1.00 0.00 O ATOM 230 CG2 THR A 17 -5.141 -11.823 5.974 1.00 0.00 C ATOM 0 H THR A 17 -3.618 -10.767 3.230 1.00 0.00 H new ATOM 0 HA THR A 17 -6.318 -11.668 3.611 1.00 0.00 H new ATOM 0 HB THR A 17 -6.072 -9.997 5.662 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.212 -8.846 5.379 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.865 -11.572 6.998 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.092 -12.356 5.975 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.370 -12.457 5.535 1.00 0.00 H new ATOM 238 N LEU A 18 -7.774 -9.698 3.140 1.00 0.00 N ATOM 239 CA LEU A 18 -8.643 -8.746 2.468 1.00 0.00 C ATOM 240 C LEU A 18 -9.484 -7.979 3.487 1.00 0.00 C ATOM 241 O LEU A 18 -10.518 -7.403 3.139 1.00 0.00 O ATOM 242 CB LEU A 18 -9.467 -9.492 1.414 1.00 0.00 C ATOM 243 CG LEU A 18 -9.864 -10.925 1.692 1.00 0.00 C ATOM 244 CD1 LEU A 18 -8.668 -11.864 1.613 1.00 0.00 C ATOM 245 CD2 LEU A 18 -10.524 -11.019 3.060 1.00 0.00 C ATOM 0 H LEU A 18 -8.267 -10.436 3.643 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.061 -7.987 1.945 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.380 -8.922 1.242 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.903 -9.479 0.481 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.574 -11.236 0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.992 -12.884 1.818 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.233 -11.816 0.615 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.922 -11.565 2.349 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.808 -12.053 3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.824 -10.683 3.825 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -11.413 -10.388 3.079 1.00 0.00 H new ATOM 257 N GLU A 19 -8.909 -7.773 4.670 1.00 0.00 N ATOM 258 CA GLU A 19 -9.386 -6.723 5.571 1.00 0.00 C ATOM 259 C GLU A 19 -8.888 -5.363 5.083 1.00 0.00 C ATOM 260 O GLU A 19 -7.851 -5.279 4.422 1.00 0.00 O ATOM 261 CB GLU A 19 -8.861 -7.045 6.971 1.00 0.00 C ATOM 262 CG GLU A 19 -7.616 -6.608 7.496 1.00 0.00 C ATOM 263 CD GLU A 19 -6.403 -7.413 7.135 1.00 0.00 C ATOM 264 OE1 GLU A 19 -6.093 -7.701 5.992 1.00 0.00 O ATOM 265 OE2 GLU A 19 -5.672 -7.633 8.124 1.00 0.00 O ATOM 0 H GLU A 19 -8.120 -8.313 5.026 1.00 0.00 H new ATOM 0 HA GLU A 19 -10.475 -6.681 5.592 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.621 -6.686 7.665 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.851 -8.133 7.044 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.451 -5.582 7.167 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.696 -6.585 8.583 1.00 0.00 H new ATOM 272 N TYR A 20 -9.762 -4.365 5.182 1.00 0.00 N ATOM 273 CA TYR A 20 -9.583 -3.120 4.443 1.00 0.00 C ATOM 274 C TYR A 20 -8.922 -2.066 5.322 1.00 0.00 C ATOM 275 O TYR A 20 -9.509 -1.582 6.290 1.00 0.00 O ATOM 276 CB TYR A 20 -10.916 -2.612 3.864 1.00 0.00 C ATOM 277 CG TYR A 20 -10.793 -1.354 3.028 1.00 0.00 C ATOM 278 CD1 TYR A 20 -10.372 -1.435 1.699 1.00 0.00 C ATOM 279 CD2 TYR A 20 -11.302 -0.134 3.481 1.00 0.00 C ATOM 280 CE1 TYR A 20 -10.396 -0.325 0.862 1.00 0.00 C ATOM 281 CE2 TYR A 20 -11.310 0.995 2.662 1.00 0.00 C ATOM 282 CZ TYR A 20 -10.888 0.882 1.338 1.00 0.00 C ATOM 283 OH TYR A 20 -10.844 1.966 0.505 1.00 0.00 O ATOM 0 H TYR A 20 -10.599 -4.394 5.765 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.922 -3.321 3.600 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -11.357 -3.399 3.252 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.607 -2.422 4.685 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.020 -2.380 1.313 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.697 -0.064 4.484 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.034 -0.402 -0.153 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.640 1.948 3.050 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.221 2.746 0.963 1.00 0.00 H new ATOM 293 N ARG A 21 -7.754 -1.608 4.879 1.00 0.00 N ATOM 294 CA ARG A 21 -7.109 -0.452 5.489 1.00 0.00 C ATOM 295 C ARG A 21 -6.418 0.383 4.400 1.00 0.00 C ATOM 296 O ARG A 21 -5.285 0.071 4.026 1.00 0.00 O ATOM 297 CB ARG A 21 -6.069 -0.878 6.538 1.00 0.00 C ATOM 298 CG ARG A 21 -6.647 -1.155 7.919 1.00 0.00 C ATOM 299 CD ARG A 21 -5.917 -0.415 8.986 1.00 0.00 C ATOM 300 NE ARG A 21 -5.272 -1.312 9.934 1.00 0.00 N ATOM 301 CZ ARG A 21 -3.977 -1.630 9.874 1.00 0.00 C ATOM 302 NH1 ARG A 21 -3.234 -1.317 8.817 1.00 0.00 N ATOM 303 NH2 ARG A 21 -3.431 -2.327 10.870 1.00 0.00 N ATOM 0 H ARG A 21 -7.237 -2.019 4.102 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.876 0.139 5.988 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.560 -1.774 6.184 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.315 -0.096 6.623 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.699 -0.871 7.936 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.602 -2.225 8.123 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.166 0.230 8.530 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.613 0.233 9.518 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.837 -1.717 10.680 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.652 -0.823 8.028 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.246 -1.571 8.795 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.002 -2.611 11.666 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.443 -2.576 10.836 1.00 0.00 H new ATOM 317 N PRO A 22 -7.143 1.279 3.681 1.00 0.00 N ATOM 318 CA PRO A 22 -6.768 1.691 2.332 1.00 0.00 C ATOM 319 C PRO A 22 -5.371 2.314 2.358 1.00 0.00 C ATOM 320 O PRO A 22 -5.040 3.078 3.266 1.00 0.00 O ATOM 321 CB PRO A 22 -7.976 2.538 1.970 1.00 0.00 C ATOM 322 CG PRO A 22 -8.600 2.948 3.296 1.00 0.00 C ATOM 323 CD PRO A 22 -8.280 1.857 4.287 1.00 0.00 C ATOM 0 HA PRO A 22 -6.615 0.939 1.558 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.682 3.412 1.388 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.683 1.973 1.362 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.199 3.904 3.632 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.678 3.072 3.193 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.065 2.250 5.280 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -9.098 1.145 4.397 1.00 0.00 H new ATOM 331 N LEU A 23 -4.722 2.265 1.193 1.00 0.00 N ATOM 332 CA LEU A 23 -3.573 3.108 0.912 1.00 0.00 C ATOM 333 C LEU A 23 -3.646 3.673 -0.500 1.00 0.00 C ATOM 334 O LEU A 23 -4.017 2.974 -1.444 1.00 0.00 O ATOM 335 CB LEU A 23 -2.301 2.280 1.187 1.00 0.00 C ATOM 336 CG LEU A 23 -2.138 1.762 2.603 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.436 0.270 2.683 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.726 2.042 3.097 1.00 0.00 C ATOM 0 H LEU A 23 -4.980 1.643 0.427 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.556 3.982 1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.292 1.429 0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.433 2.893 0.943 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.853 2.282 3.240 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.310 -0.072 3.710 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.461 0.086 2.362 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.750 -0.273 2.034 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.616 1.667 4.115 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.007 1.543 2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.542 3.116 3.084 1.00 0.00 H new ATOM 350 N CYS A 24 -3.572 5.002 -0.580 1.00 0.00 N ATOM 351 CA CYS A 24 -3.727 5.699 -1.847 1.00 0.00 C ATOM 352 C CYS A 24 -2.367 5.952 -2.486 1.00 0.00 C ATOM 353 O CYS A 24 -1.369 6.166 -1.804 1.00 0.00 O ATOM 354 CB CYS A 24 -4.507 7.002 -1.661 1.00 0.00 C ATOM 355 SG CYS A 24 -5.167 7.701 -3.193 1.00 0.00 S ATOM 0 H CYS A 24 -3.406 5.613 0.220 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.303 5.065 -2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.333 6.822 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.855 7.738 -1.191 1.00 0.00 H new ATOM 360 N GLY A 25 -2.372 6.053 -3.815 1.00 0.00 N ATOM 361 CA GLY A 25 -1.126 6.168 -4.563 1.00 0.00 C ATOM 362 C GLY A 25 -1.020 7.537 -5.218 1.00 0.00 C ATOM 363 O GLY A 25 -1.859 8.412 -5.016 1.00 0.00 O ATOM 0 H GLY A 25 -3.216 6.057 -4.388 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.279 6.012 -3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.079 5.390 -5.325 1.00 0.00 H new ATOM 367 N SER A 26 0.021 7.701 -6.033 1.00 0.00 N ATOM 368 CA SER A 26 0.326 9.006 -6.612 1.00 0.00 C ATOM 369 C SER A 26 -0.632 9.314 -7.759 1.00 0.00 C ATOM 370 O SER A 26 -1.320 10.338 -7.744 1.00 0.00 O ATOM 371 CB SER A 26 1.777 9.090 -7.066 1.00 0.00 C ATOM 372 OG SER A 26 2.082 10.368 -7.594 1.00 0.00 O ATOM 0 H SER A 26 0.661 6.954 -6.304 1.00 0.00 H new ATOM 0 HA SER A 26 0.188 9.761 -5.838 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.436 8.876 -6.224 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.968 8.328 -7.822 1.00 0.00 H new ATOM 0 HG SER A 26 3.021 10.390 -7.875 1.00 0.00 H new ATOM 378 N ASP A 27 -0.885 8.296 -8.578 1.00 0.00 N ATOM 379 CA ASP A 27 -1.972 8.336 -9.544 1.00 0.00 C ATOM 380 C ASP A 27 -3.313 8.544 -8.857 1.00 0.00 C ATOM 381 O ASP A 27 -4.276 9.016 -9.466 1.00 0.00 O ATOM 382 CB ASP A 27 -1.933 7.128 -10.482 1.00 0.00 C ATOM 383 CG ASP A 27 -1.697 5.818 -9.745 1.00 0.00 C ATOM 384 OD1 ASP A 27 -2.663 5.407 -9.056 1.00 0.00 O ATOM 385 OD2 ASP A 27 -0.531 5.434 -9.529 1.00 0.00 O ATOM 0 H ASP A 27 -0.347 7.430 -8.589 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.833 9.206 -10.186 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.874 7.068 -11.029 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.144 7.272 -11.220 1.00 0.00 H new ATOM 390 N ASN A 28 -3.316 8.368 -7.539 1.00 0.00 N ATOM 391 CA ASN A 28 -4.491 8.633 -6.729 1.00 0.00 C ATOM 392 C ASN A 28 -5.551 7.551 -6.944 1.00 0.00 C ATOM 393 O ASN A 28 -6.700 7.716 -6.519 1.00 0.00 O ATOM 394 CB ASN A 28 -5.011 10.057 -6.907 1.00 0.00 C ATOM 395 CG ASN A 28 -6.072 10.439 -5.890 1.00 0.00 C ATOM 396 OD1 ASN A 28 -5.821 10.418 -4.675 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.289 10.685 -6.372 1.00 0.00 N ATOM 0 H ASN A 28 -2.508 8.040 -7.010 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.203 8.577 -5.679 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.176 10.754 -6.830 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.424 10.163 -7.910 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.063 10.867 -5.733 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.447 10.692 -7.380 1.00 0.00 H new ATOM 404 N LYS A 29 -5.080 6.351 -7.272 1.00 0.00 N ATOM 405 CA LYS A 29 -5.864 5.133 -7.067 1.00 0.00 C ATOM 406 C LYS A 29 -5.887 4.769 -5.588 1.00 0.00 C ATOM 407 O LYS A 29 -4.933 5.035 -4.855 1.00 0.00 O ATOM 408 CB LYS A 29 -5.307 3.962 -7.873 1.00 0.00 C ATOM 409 CG LYS A 29 -6.375 3.155 -8.615 1.00 0.00 C ATOM 410 CD LYS A 29 -5.831 1.888 -9.247 1.00 0.00 C ATOM 411 CE LYS A 29 -4.661 2.087 -10.124 1.00 0.00 C ATOM 412 NZ LYS A 29 -4.432 0.937 -11.008 1.00 0.00 N ATOM 0 H LYS A 29 -4.159 6.194 -7.681 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.878 5.331 -7.414 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.585 4.342 -8.596 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.765 3.297 -7.201 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.173 2.894 -7.920 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.820 3.779 -9.390 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.559 1.191 -8.454 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.626 1.417 -9.826 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.808 2.983 -10.727 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.775 2.256 -9.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.601 1.119 -11.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.266 0.086 -10.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.267 0.791 -11.610 1.00 0.00 H new ATOM 426 N THR A 30 -6.897 3.991 -5.205 1.00 0.00 N ATOM 427 CA THR A 30 -6.929 3.381 -3.884 1.00 0.00 C ATOM 428 C THR A 30 -6.489 1.922 -3.964 1.00 0.00 C ATOM 429 O THR A 30 -6.699 1.250 -4.972 1.00 0.00 O ATOM 430 CB THR A 30 -8.352 3.497 -3.199 1.00 0.00 C ATOM 431 OG1 THR A 30 -9.260 4.104 -4.146 1.00 0.00 O ATOM 432 CG2 THR A 30 -8.328 4.192 -1.835 1.00 0.00 C ATOM 0 H THR A 30 -7.701 3.770 -5.792 1.00 0.00 H new ATOM 0 HA THR A 30 -6.229 3.933 -3.256 1.00 0.00 H new ATOM 0 HB THR A 30 -8.709 2.497 -2.953 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.149 4.184 -3.742 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.339 4.233 -1.430 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.686 3.634 -1.153 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.941 5.205 -1.949 1.00 0.00 H new ATOM 440 N TYR A 31 -6.134 1.378 -2.797 1.00 0.00 N ATOM 441 CA TYR A 31 -5.649 0.005 -2.731 1.00 0.00 C ATOM 442 C TYR A 31 -6.151 -0.681 -1.471 1.00 0.00 C ATOM 443 O TYR A 31 -6.228 -0.086 -0.398 1.00 0.00 O ATOM 444 CB TYR A 31 -4.109 -0.039 -2.817 1.00 0.00 C ATOM 445 CG TYR A 31 -3.577 -0.080 -4.238 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.958 -1.114 -5.095 1.00 0.00 C ATOM 447 CD2 TYR A 31 -2.922 1.022 -4.794 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.626 -1.096 -6.446 1.00 0.00 C ATOM 449 CE2 TYR A 31 -2.577 1.054 -6.144 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.994 0.020 -6.981 1.00 0.00 C ATOM 451 OH TYR A 31 -2.679 0.001 -8.311 1.00 0.00 O ATOM 0 H TYR A 31 -6.174 1.862 -1.900 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.044 -0.539 -3.589 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.701 0.836 -2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.749 -0.916 -2.278 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.523 -1.946 -4.701 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.678 1.866 -4.165 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.858 -1.943 -7.074 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.992 1.872 -6.538 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.242 0.843 -8.556 1.00 0.00 H new ATOM 461 N GLY A 32 -6.351 -1.999 -1.575 1.00 0.00 N ATOM 462 CA GLY A 32 -7.053 -2.732 -0.524 1.00 0.00 C ATOM 463 C GLY A 32 -6.318 -2.619 0.806 1.00 0.00 C ATOM 464 O GLY A 32 -6.899 -2.189 1.806 1.00 0.00 O ATOM 0 H GLY A 32 -6.042 -2.569 -2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.065 -2.342 -0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.143 -3.781 -0.806 1.00 0.00 H new ATOM 468 N ASN A 33 -4.999 -2.783 0.748 1.00 0.00 N ATOM 469 CA ASN A 33 -4.142 -2.433 1.880 1.00 0.00 C ATOM 470 C ASN A 33 -2.678 -2.454 1.454 1.00 0.00 C ATOM 471 O ASN A 33 -2.351 -2.067 0.327 1.00 0.00 O ATOM 472 CB ASN A 33 -4.471 -3.261 3.112 1.00 0.00 C ATOM 473 CG ASN A 33 -3.874 -4.658 3.093 1.00 0.00 C ATOM 474 OD1 ASN A 33 -3.017 -4.987 3.928 1.00 0.00 O ATOM 475 ND2 ASN A 33 -4.438 -5.527 2.254 1.00 0.00 N ATOM 0 H ASN A 33 -4.503 -3.153 -0.063 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.344 -1.409 2.192 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.113 -2.735 3.997 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.554 -3.341 3.205 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.169 -6.510 2.281 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.139 -5.208 1.585 1.00 0.00 H new ATOM 482 N LYS A 34 -1.802 -2.587 2.446 1.00 0.00 N ATOM 483 CA LYS A 34 -0.369 -2.487 2.214 1.00 0.00 C ATOM 484 C LYS A 34 0.100 -3.612 1.290 1.00 0.00 C ATOM 485 O LYS A 34 0.991 -3.402 0.464 1.00 0.00 O ATOM 486 CB LYS A 34 0.431 -2.545 3.514 1.00 0.00 C ATOM 487 CG LYS A 34 -0.022 -3.644 4.476 1.00 0.00 C ATOM 488 CD LYS A 34 0.890 -4.857 4.466 1.00 0.00 C ATOM 489 CE LYS A 34 2.317 -4.559 4.691 1.00 0.00 C ATOM 490 NZ LYS A 34 3.027 -5.688 5.306 1.00 0.00 N ATOM 0 H LYS A 34 -2.062 -2.764 3.416 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.191 -1.518 1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.483 -2.698 3.274 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.355 -1.582 4.018 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.066 -3.238 5.487 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.033 -3.955 4.213 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.553 -5.554 5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.786 -5.365 3.507 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.789 -4.309 3.741 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.407 -3.682 5.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.764 -5.328 5.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.354 -6.268 5.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.466 -6.268 4.563 1.00 0.00 H new ATOM 504 N CYS A 35 -0.784 -4.605 1.143 1.00 0.00 N ATOM 505 CA CYS A 35 -0.512 -5.716 0.239 1.00 0.00 C ATOM 506 C CYS A 35 -0.847 -5.331 -1.195 1.00 0.00 C ATOM 507 O CYS A 35 -0.007 -5.409 -2.090 1.00 0.00 O ATOM 508 CB CYS A 35 -1.254 -6.976 0.676 1.00 0.00 C ATOM 509 SG CYS A 35 -0.500 -8.520 0.104 1.00 0.00 S ATOM 0 H CYS A 35 -1.678 -4.658 1.631 1.00 0.00 H new ATOM 0 HA CYS A 35 0.553 -5.942 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.308 -6.993 1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.278 -6.927 0.307 1.00 0.00 H new ATOM 514 N ASN A 36 -2.104 -4.947 -1.405 1.00 0.00 N ATOM 515 CA ASN A 36 -2.593 -4.673 -2.751 1.00 0.00 C ATOM 516 C ASN A 36 -2.042 -3.343 -3.258 1.00 0.00 C ATOM 517 O ASN A 36 -1.729 -3.205 -4.445 1.00 0.00 O ATOM 518 CB ASN A 36 -4.113 -4.792 -2.832 1.00 0.00 C ATOM 519 CG ASN A 36 -4.613 -6.214 -2.664 1.00 0.00 C ATOM 520 OD1 ASN A 36 -4.897 -6.906 -3.654 1.00 0.00 O ATOM 521 ND2 ASN A 36 -4.622 -6.693 -1.421 1.00 0.00 N ATOM 0 H ASN A 36 -2.796 -4.820 -0.667 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.215 -5.437 -3.430 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.561 -4.163 -2.063 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.450 -4.407 -3.794 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.870 -7.668 -1.252 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.381 -6.085 -0.638 1.00 0.00 H new ATOM 528 N PHE A 37 -1.672 -2.489 -2.314 1.00 0.00 N ATOM 529 CA PHE A 37 -0.832 -1.321 -2.622 1.00 0.00 C ATOM 530 C PHE A 37 0.517 -1.787 -3.144 1.00 0.00 C ATOM 531 O PHE A 37 0.939 -1.406 -4.239 1.00 0.00 O ATOM 532 CB PHE A 37 -0.704 -0.355 -1.436 1.00 0.00 C ATOM 533 CG PHE A 37 0.333 0.720 -1.559 1.00 0.00 C ATOM 534 CD1 PHE A 37 0.186 1.641 -2.599 1.00 0.00 C ATOM 535 CD2 PHE A 37 1.437 0.818 -0.710 1.00 0.00 C ATOM 536 CE1 PHE A 37 1.132 2.630 -2.817 1.00 0.00 C ATOM 537 CE2 PHE A 37 2.383 1.834 -0.886 1.00 0.00 C ATOM 538 CZ PHE A 37 2.251 2.704 -1.983 1.00 0.00 C ATOM 0 H PHE A 37 -1.934 -2.575 -1.332 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.323 -0.743 -3.405 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.672 0.121 -1.277 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.486 -0.939 -0.542 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.679 1.581 -3.243 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.562 0.103 0.090 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.006 3.337 -3.624 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.201 1.948 -0.191 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.020 3.435 -2.183 1.00 0.00 H new ATOM 548 N CYS A 38 1.237 -2.545 -2.321 1.00 0.00 N ATOM 549 CA CYS A 38 2.658 -2.778 -2.559 1.00 0.00 C ATOM 550 C CYS A 38 2.862 -3.728 -3.732 1.00 0.00 C ATOM 551 O CYS A 38 3.851 -3.625 -4.462 1.00 0.00 O ATOM 552 CB CYS A 38 3.362 -3.271 -1.301 1.00 0.00 C ATOM 553 SG CYS A 38 3.735 -1.961 -0.102 1.00 0.00 S ATOM 0 H CYS A 38 0.864 -3.005 -1.490 1.00 0.00 H new ATOM 0 HA CYS A 38 3.115 -1.825 -2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.738 -4.023 -0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.292 -3.763 -1.587 1.00 0.00 H new ATOM 558 N ASN A 39 1.818 -4.490 -4.043 1.00 0.00 N ATOM 559 CA ASN A 39 1.768 -5.251 -5.284 1.00 0.00 C ATOM 560 C ASN A 39 1.823 -4.307 -6.485 1.00 0.00 C ATOM 561 O ASN A 39 2.486 -4.598 -7.481 1.00 0.00 O ATOM 562 CB ASN A 39 0.586 -6.215 -5.309 1.00 0.00 C ATOM 563 CG ASN A 39 0.586 -7.203 -4.157 1.00 0.00 C ATOM 564 OD1 ASN A 39 1.653 -7.656 -3.714 1.00 0.00 O ATOM 565 ND2 ASN A 39 -0.607 -7.643 -3.758 1.00 0.00 N ATOM 0 H ASN A 39 0.994 -4.596 -3.451 1.00 0.00 H new ATOM 0 HA ASN A 39 2.651 -5.888 -5.347 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.341 -5.642 -5.286 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.596 -6.766 -6.250 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.670 -8.383 -3.059 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.457 -7.239 -4.151 1.00 0.00 H new ATOM 572 N ALA A 40 0.907 -3.343 -6.485 1.00 0.00 N ATOM 573 CA ALA A 40 0.698 -2.490 -7.647 1.00 0.00 C ATOM 574 C ALA A 40 1.874 -1.531 -7.814 1.00 0.00 C ATOM 575 O ALA A 40 2.234 -1.160 -8.931 1.00 0.00 O ATOM 576 CB ALA A 40 -0.617 -1.730 -7.515 1.00 0.00 C ATOM 0 H ALA A 40 0.299 -3.134 -5.693 1.00 0.00 H new ATOM 0 HA ALA A 40 0.639 -3.113 -8.539 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.760 -1.096 -8.390 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.441 -2.439 -7.441 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.591 -1.110 -6.619 1.00 0.00 H new ATOM 582 N VAL A 41 2.609 -1.346 -6.720 1.00 0.00 N ATOM 583 CA VAL A 41 3.881 -0.640 -6.763 1.00 0.00 C ATOM 584 C VAL A 41 4.938 -1.490 -7.458 1.00 0.00 C ATOM 585 O VAL A 41 5.659 -1.012 -8.335 1.00 0.00 O ATOM 586 CB VAL A 41 4.289 -0.179 -5.349 1.00 0.00 C ATOM 587 CG1 VAL A 41 5.660 0.485 -5.321 1.00 0.00 C ATOM 588 CG2 VAL A 41 3.235 0.725 -4.729 1.00 0.00 C ATOM 0 H VAL A 41 2.342 -1.677 -5.793 1.00 0.00 H new ATOM 0 HA VAL A 41 3.779 0.266 -7.360 1.00 0.00 H new ATOM 0 HB VAL A 41 4.360 -1.082 -4.743 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.896 0.790 -4.301 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.413 -0.220 -5.673 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.653 1.361 -5.969 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.557 1.030 -3.733 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.101 1.608 -5.353 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.291 0.186 -4.656 1.00 0.00 H new ATOM 598 N VAL A 42 5.130 -2.700 -6.939 1.00 0.00 N ATOM 599 CA VAL A 42 6.265 -3.524 -7.341 1.00 0.00 C ATOM 600 C VAL A 42 6.081 -4.046 -8.759 1.00 0.00 C ATOM 601 O VAL A 42 7.052 -4.228 -9.497 1.00 0.00 O ATOM 602 CB VAL A 42 6.515 -4.633 -6.299 1.00 0.00 C ATOM 603 CG1 VAL A 42 5.271 -5.467 -6.019 1.00 0.00 C ATOM 604 CG2 VAL A 42 7.686 -5.520 -6.692 1.00 0.00 C ATOM 0 H VAL A 42 4.519 -3.129 -6.244 1.00 0.00 H new ATOM 0 HA VAL A 42 7.168 -2.914 -7.365 1.00 0.00 H new ATOM 0 HB VAL A 42 6.773 -4.124 -5.370 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.505 -6.232 -5.279 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.479 -4.822 -5.637 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.938 -5.944 -6.941 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.831 -6.289 -5.933 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.479 -5.992 -7.652 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.589 -4.915 -6.773 1.00 0.00 H new ATOM 614 N GLU A 43 4.826 -4.115 -9.193 1.00 0.00 N ATOM 615 CA GLU A 43 4.520 -4.270 -10.614 1.00 0.00 C ATOM 616 C GLU A 43 5.028 -3.059 -11.392 1.00 0.00 C ATOM 617 O GLU A 43 5.601 -3.202 -12.473 1.00 0.00 O ATOM 618 CB GLU A 43 2.994 -4.401 -10.737 1.00 0.00 C ATOM 619 CG GLU A 43 2.339 -5.279 -11.639 1.00 0.00 C ATOM 620 CD GLU A 43 1.332 -6.227 -11.062 1.00 0.00 C ATOM 621 OE1 GLU A 43 0.454 -5.636 -10.395 1.00 0.00 O ATOM 622 OE2 GLU A 43 1.322 -7.429 -11.271 1.00 0.00 O ATOM 0 H GLU A 43 4.008 -4.067 -8.586 1.00 0.00 H new ATOM 0 HA GLU A 43 5.009 -5.152 -11.028 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.631 -4.661 -9.743 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.621 -3.402 -10.961 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.839 -4.675 -12.396 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.101 -5.866 -12.152 1.00 0.00 H new ATOM 629 N SER A 44 4.532 -1.888 -10.992 1.00 0.00 N ATOM 630 CA SER A 44 4.773 -0.663 -11.737 1.00 0.00 C ATOM 631 C SER A 44 6.257 -0.353 -11.832 1.00 0.00 C ATOM 632 O SER A 44 6.684 0.481 -12.634 1.00 0.00 O ATOM 633 CB SER A 44 3.992 0.512 -11.161 1.00 0.00 C ATOM 634 OG SER A 44 4.457 0.868 -9.873 1.00 0.00 O ATOM 0 H SER A 44 3.961 -1.767 -10.155 1.00 0.00 H new ATOM 0 HA SER A 44 4.407 -0.825 -12.751 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.079 1.369 -11.829 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.934 0.255 -11.108 1.00 0.00 H new ATOM 0 HG SER A 44 4.961 0.120 -9.489 1.00 0.00 H new ATOM 640 N ASN A 45 7.036 -0.962 -10.946 1.00 0.00 N ATOM 641 CA ASN A 45 8.464 -0.694 -10.866 1.00 0.00 C ATOM 642 C ASN A 45 8.717 0.703 -10.305 1.00 0.00 C ATOM 643 O ASN A 45 9.600 1.420 -10.781 1.00 0.00 O ATOM 644 CB ASN A 45 9.168 -0.971 -12.192 1.00 0.00 C ATOM 645 CG ASN A 45 10.312 -1.962 -12.070 1.00 0.00 C ATOM 646 OD1 ASN A 45 10.827 -2.199 -10.967 1.00 0.00 O ATOM 647 ND2 ASN A 45 10.776 -2.471 -13.210 1.00 0.00 N ATOM 0 H ASN A 45 6.699 -1.648 -10.270 1.00 0.00 H new ATOM 0 HA ASN A 45 8.914 -1.392 -10.160 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.441 -1.353 -12.909 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.550 -0.033 -12.595 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.590 -3.086 -13.200 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.317 -2.246 -14.093 1.00 0.00 H new ATOM 654 N GLY A 46 8.109 0.977 -9.154 1.00 0.00 N ATOM 655 CA GLY A 46 8.514 2.110 -8.329 1.00 0.00 C ATOM 656 C GLY A 46 7.617 3.316 -8.593 1.00 0.00 C ATOM 657 O GLY A 46 7.649 4.296 -7.844 1.00 0.00 O ATOM 0 H GLY A 46 7.336 0.431 -8.773 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.463 1.836 -7.275 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.551 2.369 -8.541 1.00 0.00 H new ATOM 661 N THR A 47 7.034 3.349 -9.790 1.00 0.00 N ATOM 662 CA THR A 47 6.493 4.587 -10.342 1.00 0.00 C ATOM 663 C THR A 47 5.245 5.011 -9.577 1.00 0.00 C ATOM 664 O THR A 47 5.065 6.190 -9.266 1.00 0.00 O ATOM 665 CB THR A 47 6.196 4.456 -11.891 1.00 0.00 C ATOM 666 OG1 THR A 47 6.105 5.827 -12.401 1.00 0.00 O ATOM 667 CG2 THR A 47 4.951 3.639 -12.226 1.00 0.00 C ATOM 0 H THR A 47 6.925 2.534 -10.394 1.00 0.00 H new ATOM 0 HA THR A 47 7.249 5.363 -10.225 1.00 0.00 H new ATOM 0 HB THR A 47 6.998 3.894 -12.369 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.922 5.806 -13.364 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.822 3.600 -13.308 1.00 0.00 H new ATOM 0 HG22 THR A 47 5.064 2.627 -11.837 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.077 4.106 -11.773 1.00 0.00 H new ATOM 675 N LEU A 48 4.500 4.018 -9.105 1.00 0.00 N ATOM 676 CA LEU A 48 3.436 4.259 -8.134 1.00 0.00 C ATOM 677 C LEU A 48 4.021 4.404 -6.736 1.00 0.00 C ATOM 678 O LEU A 48 4.971 3.714 -6.368 1.00 0.00 O ATOM 679 CB LEU A 48 2.426 3.106 -8.268 1.00 0.00 C ATOM 680 CG LEU A 48 1.411 2.959 -7.147 1.00 0.00 C ATOM 681 CD1 LEU A 48 0.296 3.985 -7.281 1.00 0.00 C ATOM 682 CD2 LEU A 48 0.836 1.547 -7.191 1.00 0.00 C ATOM 0 H LEU A 48 4.611 3.041 -9.377 1.00 0.00 H new ATOM 0 HA LEU A 48 2.914 5.197 -8.324 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.883 3.235 -9.204 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.983 2.172 -8.348 1.00 0.00 H new ATOM 0 HG LEU A 48 1.905 3.132 -6.191 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.416 3.857 -6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.718 4.989 -7.239 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.214 3.845 -8.234 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.105 1.427 -6.391 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.352 1.381 -8.153 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.640 0.823 -7.060 1.00 0.00 H new ATOM 694 N THR A 49 3.496 5.376 -5.992 1.00 0.00 N ATOM 695 CA THR A 49 4.101 5.764 -4.724 1.00 0.00 C ATOM 696 C THR A 49 3.039 6.273 -3.757 1.00 0.00 C ATOM 697 O THR A 49 1.901 6.538 -4.145 1.00 0.00 O ATOM 698 CB THR A 49 5.236 6.854 -4.933 1.00 0.00 C ATOM 699 OG1 THR A 49 4.615 8.023 -5.515 1.00 0.00 O ATOM 700 CG2 THR A 49 6.451 6.343 -5.708 1.00 0.00 C ATOM 0 H THR A 49 2.660 5.904 -6.244 1.00 0.00 H new ATOM 0 HA THR A 49 4.567 4.878 -4.293 1.00 0.00 H new ATOM 0 HB THR A 49 5.670 7.117 -3.968 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.292 8.717 -5.655 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.182 7.145 -5.809 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.901 5.508 -5.170 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.138 6.010 -6.698 1.00 0.00 H new ATOM 708 N LEU A 50 3.382 6.258 -2.471 1.00 0.00 N ATOM 709 CA LEU A 50 2.373 6.405 -1.419 1.00 0.00 C ATOM 710 C LEU A 50 2.184 7.879 -1.080 1.00 0.00 C ATOM 711 O LEU A 50 3.148 8.601 -0.826 1.00 0.00 O ATOM 712 CB LEU A 50 2.824 5.541 -0.233 1.00 0.00 C ATOM 713 CG LEU A 50 1.832 5.299 0.884 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.550 4.662 0.362 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.476 4.376 1.920 1.00 0.00 C ATOM 0 H LEU A 50 4.338 6.147 -2.133 1.00 0.00 H new ATOM 0 HA LEU A 50 1.390 6.057 -1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.131 4.571 -0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.710 6.005 0.201 1.00 0.00 H new ATOM 0 HG LEU A 50 1.570 6.257 1.333 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.140 4.502 1.190 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.089 5.322 -0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.783 3.706 -0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.772 4.193 2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.741 3.429 1.449 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.374 4.847 2.319 1.00 0.00 H new ATOM 727 N SER A 51 0.980 8.371 -1.383 1.00 0.00 N ATOM 728 CA SER A 51 0.655 9.768 -1.124 1.00 0.00 C ATOM 729 C SER A 51 0.111 9.926 0.296 1.00 0.00 C ATOM 730 O SER A 51 0.484 10.859 1.010 1.00 0.00 O ATOM 731 CB SER A 51 -0.327 10.313 -2.152 1.00 0.00 C ATOM 732 OG SER A 51 -0.354 11.729 -2.148 1.00 0.00 O ATOM 0 H SER A 51 0.226 7.828 -1.802 1.00 0.00 H new ATOM 0 HA SER A 51 1.570 10.353 -1.213 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.051 9.957 -3.144 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.325 9.929 -1.942 1.00 0.00 H new ATOM 0 HG SER A 51 -0.993 12.046 -2.820 1.00 0.00 H new ATOM 738 N HIS A 52 -0.466 8.832 0.793 1.00 0.00 N ATOM 739 CA HIS A 52 -0.890 8.759 2.182 1.00 0.00 C ATOM 740 C HIS A 52 -1.526 7.398 2.471 1.00 0.00 C ATOM 741 O HIS A 52 -2.297 6.884 1.656 1.00 0.00 O ATOM 742 CB HIS A 52 -1.894 9.870 2.586 1.00 0.00 C ATOM 743 CG HIS A 52 -3.074 9.937 1.660 1.00 0.00 C ATOM 744 ND1 HIS A 52 -4.369 9.705 2.048 1.00 0.00 N ATOM 745 CD2 HIS A 52 -3.100 10.029 0.306 1.00 0.00 C ATOM 746 CE1 HIS A 52 -5.147 9.683 0.977 1.00 0.00 C ATOM 747 NE2 HIS A 52 -4.404 9.884 -0.088 1.00 0.00 N ATOM 0 H HIS A 52 -0.648 7.987 0.251 1.00 0.00 H new ATOM 0 HA HIS A 52 0.014 8.903 2.774 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.243 9.689 3.603 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.384 10.833 2.591 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.250 10.187 -0.341 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.216 9.526 0.978 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -4.742 9.925 -1.049 1.00 0.00 H new ATOM 756 N PHE A 53 -1.467 7.008 3.742 1.00 0.00 N ATOM 757 CA PHE A 53 -2.296 5.923 4.253 1.00 0.00 C ATOM 758 C PHE A 53 -3.773 6.266 4.101 1.00 0.00 C ATOM 759 O PHE A 53 -4.135 7.284 3.514 1.00 0.00 O ATOM 760 CB PHE A 53 -2.011 5.577 5.739 1.00 0.00 C ATOM 761 CG PHE A 53 -0.654 4.958 5.934 1.00 0.00 C ATOM 762 CD1 PHE A 53 0.536 5.625 5.642 1.00 0.00 C ATOM 763 CD2 PHE A 53 -0.606 3.739 6.619 1.00 0.00 C ATOM 764 CE1 PHE A 53 1.769 5.075 6.010 1.00 0.00 C ATOM 765 CE2 PHE A 53 0.605 3.146 6.934 1.00 0.00 C ATOM 766 CZ PHE A 53 1.794 3.821 6.645 1.00 0.00 C ATOM 0 H PHE A 53 -0.851 7.430 4.438 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.041 5.046 3.657 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.084 6.483 6.340 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.776 4.891 6.103 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.505 6.574 5.127 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.527 3.253 6.906 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.688 5.606 5.809 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.630 2.171 7.399 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.741 3.375 6.912 1.00 0.00 H new ATOM 776 N GLY A 54 -4.620 5.324 4.504 1.00 0.00 N ATOM 777 CA GLY A 54 -6.057 5.473 4.351 1.00 0.00 C ATOM 778 C GLY A 54 -6.433 5.611 2.877 1.00 0.00 C ATOM 779 O GLY A 54 -5.661 5.255 1.989 1.00 0.00 O ATOM 0 H GLY A 54 -4.332 4.448 4.940 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.565 4.610 4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.397 6.350 4.902 1.00 0.00 H new ATOM 783 N LYS A 55 -7.719 5.876 2.651 1.00 0.00 N ATOM 784 CA LYS A 55 -8.274 5.875 1.307 1.00 0.00 C ATOM 785 C LYS A 55 -8.277 7.286 0.729 1.00 0.00 C ATOM 786 O LYS A 55 -8.029 8.262 1.432 1.00 0.00 O ATOM 787 CB LYS A 55 -9.701 5.324 1.277 1.00 0.00 C ATOM 788 CG LYS A 55 -10.642 5.981 2.288 1.00 0.00 C ATOM 789 CD LYS A 55 -11.752 6.783 1.634 1.00 0.00 C ATOM 790 CE LYS A 55 -11.595 8.246 1.730 1.00 0.00 C ATOM 791 NZ LYS A 55 -12.884 8.946 1.648 1.00 0.00 N ATOM 0 H LYS A 55 -8.393 6.094 3.385 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.639 5.226 0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.110 5.457 0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.670 4.251 1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.083 5.210 2.920 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.065 6.636 2.941 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.810 6.506 0.581 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.701 6.503 2.090 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -11.106 8.497 2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -10.942 8.594 0.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -12.727 9.972 1.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.340 8.728 0.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.498 8.634 2.427 1.00 0.00 H new ATOM 805 N CYS A 56 -8.401 7.360 -0.594 1.00 0.00 N ATOM 806 CA CYS A 56 -8.144 8.598 -1.316 1.00 0.00 C ATOM 807 C CYS A 56 -9.115 9.686 -0.866 1.00 0.00 C ATOM 808 O CYS A 56 -8.710 10.608 -0.143 1.00 0.00 O ATOM 809 CB CYS A 56 -8.209 8.381 -2.826 1.00 0.00 C ATOM 810 SG CYS A 56 -7.090 7.102 -3.446 1.00 0.00 S ATOM 811 OXT CYS A 56 -10.332 9.536 -1.056 1.00 0.00 O ATOM 0 H CYS A 56 -8.678 6.576 -1.185 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.132 8.929 -1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -9.231 8.116 -3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -7.979 9.322 -3.326 1.00 0.00 H new