USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=14 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 44 SER OG : rot -37:sc= 1.36 USER MOD Set 1.2: A 47 THR OG1 : rot -69:sc= -0.318 USER MOD Set 2.1: A 33 ASN : amide:sc= -1.15 K(o=-1.1,f=-3.4!) USER MOD Set 2.2: A 36 ASN : amide:sc= 0.0624 X(o=-1.1,f=-1.2) USER MOD Single : A 5 SER OG : rot 28:sc= 0.043 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 30:sc= -0.685 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0982 USER MOD Single : A 20 TYR OH : rot 150:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.935 K(o=-0.94,f=-3.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -3.79 K(o=-3.8,f=-10!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0344 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -3.7 K(o=-3.7,f=-4.5!) USER MOD Single : A 55 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.122) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.311 5.902 3.516 1.00 0.00 N ATOM 59 CA SER A 5 5.748 4.686 2.852 1.00 0.00 C ATOM 60 C SER A 5 5.560 3.477 3.774 1.00 0.00 C ATOM 61 O SER A 5 6.501 3.053 4.447 1.00 0.00 O ATOM 62 CB SER A 5 7.182 4.788 2.361 1.00 0.00 C ATOM 63 OG SER A 5 7.351 5.870 1.462 1.00 0.00 O ATOM 0 HA SER A 5 5.124 4.548 1.969 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.850 4.914 3.213 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.465 3.858 1.869 1.00 0.00 H new ATOM 0 HG SER A 5 6.692 6.567 1.662 1.00 0.00 H new ATOM 69 N VAL A 6 4.474 2.748 3.530 1.00 0.00 N ATOM 70 CA VAL A 6 4.379 1.345 3.941 1.00 0.00 C ATOM 71 C VAL A 6 5.461 0.528 3.244 1.00 0.00 C ATOM 72 O VAL A 6 5.985 0.930 2.203 1.00 0.00 O ATOM 73 CB VAL A 6 2.947 0.832 3.688 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.801 -0.666 3.921 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.924 1.609 4.504 1.00 0.00 C ATOM 0 H VAL A 6 3.647 3.103 3.050 1.00 0.00 H new ATOM 0 HA VAL A 6 4.562 1.239 5.010 1.00 0.00 H new ATOM 0 HB VAL A 6 2.748 1.006 2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.771 -0.966 3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.469 -1.205 3.249 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.058 -0.900 4.954 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.926 1.221 4.301 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.147 1.500 5.565 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.966 2.663 4.231 1.00 0.00 H new ATOM 85 N ASP A 7 5.999 -0.442 3.984 1.00 0.00 N ATOM 86 CA ASP A 7 7.091 -1.262 3.485 1.00 0.00 C ATOM 87 C ASP A 7 6.575 -2.265 2.455 1.00 0.00 C ATOM 88 O ASP A 7 5.423 -2.698 2.522 1.00 0.00 O ATOM 89 CB ASP A 7 7.889 -1.893 4.624 1.00 0.00 C ATOM 90 CG ASP A 7 7.013 -2.490 5.709 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.588 -3.651 5.615 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.725 -1.737 6.664 1.00 0.00 O ATOM 0 H ASP A 7 5.693 -0.675 4.929 1.00 0.00 H new ATOM 0 HA ASP A 7 7.804 -0.625 2.963 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.535 -2.672 4.218 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.539 -1.138 5.066 1.00 0.00 H new ATOM 97 N CYS A 8 7.358 -2.452 1.395 1.00 0.00 N ATOM 98 CA CYS A 8 6.851 -3.096 0.185 1.00 0.00 C ATOM 99 C CYS A 8 7.842 -4.138 -0.314 1.00 0.00 C ATOM 100 O CYS A 8 7.989 -4.365 -1.515 1.00 0.00 O ATOM 101 CB CYS A 8 6.521 -2.066 -0.893 1.00 0.00 C ATOM 102 SG CYS A 8 5.366 -0.775 -0.372 1.00 0.00 S ATOM 0 H CYS A 8 8.337 -2.170 1.348 1.00 0.00 H new ATOM 0 HA CYS A 8 5.921 -3.608 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.447 -1.595 -1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.102 -2.584 -1.756 1.00 0.00 H new ATOM 107 N SER A 9 8.655 -4.636 0.621 1.00 0.00 N ATOM 108 CA SER A 9 9.696 -5.594 0.287 1.00 0.00 C ATOM 109 C SER A 9 9.092 -6.939 -0.112 1.00 0.00 C ATOM 110 O SER A 9 9.806 -7.824 -0.595 1.00 0.00 O ATOM 111 CB SER A 9 10.694 -5.759 1.428 1.00 0.00 C ATOM 112 OG SER A 9 12.025 -5.793 0.949 1.00 0.00 O ATOM 0 H SER A 9 8.608 -4.389 1.610 1.00 0.00 H new ATOM 0 HA SER A 9 10.242 -5.200 -0.570 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.581 -4.936 2.134 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.478 -6.678 1.972 1.00 0.00 H new ATOM 0 HG SER A 9 12.642 -5.898 1.703 1.00 0.00 H new ATOM 118 N GLU A 10 7.869 -7.187 0.355 1.00 0.00 N ATOM 119 CA GLU A 10 7.339 -8.542 0.440 1.00 0.00 C ATOM 120 C GLU A 10 6.865 -9.039 -0.923 1.00 0.00 C ATOM 121 O GLU A 10 6.491 -10.212 -1.060 1.00 0.00 O ATOM 122 CB GLU A 10 6.183 -8.521 1.452 1.00 0.00 C ATOM 123 CG GLU A 10 6.307 -8.181 2.821 1.00 0.00 C ATOM 124 CD GLU A 10 7.413 -7.229 3.198 1.00 0.00 C ATOM 125 OE1 GLU A 10 8.540 -7.728 2.933 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.250 -6.007 3.203 1.00 0.00 O ATOM 0 H GLU A 10 7.227 -6.464 0.680 1.00 0.00 H new ATOM 0 HA GLU A 10 8.118 -9.231 0.766 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.438 -7.840 1.041 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.748 -9.520 1.430 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.362 -7.747 3.148 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.447 -9.102 3.386 1.00 0.00 H new ATOM 133 N TYR A 11 6.627 -8.109 -1.841 1.00 0.00 N ATOM 134 CA TYR A 11 5.691 -8.349 -2.948 1.00 0.00 C ATOM 135 C TYR A 11 6.462 -8.801 -4.189 1.00 0.00 C ATOM 136 O TYR A 11 7.688 -8.997 -4.085 1.00 0.00 O ATOM 137 CB TYR A 11 4.870 -7.079 -3.231 1.00 0.00 C ATOM 138 CG TYR A 11 4.013 -6.644 -2.041 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.965 -7.460 -1.597 1.00 0.00 C ATOM 140 CD2 TYR A 11 4.544 -5.723 -1.132 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.394 -7.289 -0.335 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.948 -5.498 0.105 1.00 0.00 C ATOM 143 CZ TYR A 11 2.819 -6.226 0.463 1.00 0.00 C ATOM 144 OH TYR A 11 2.229 -5.945 1.664 1.00 0.00 O ATOM 0 H TYR A 11 7.062 -7.187 -1.847 1.00 0.00 H new ATOM 0 HA TYR A 11 4.996 -9.142 -2.671 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.547 -6.268 -3.500 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.225 -7.254 -4.092 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.591 -8.238 -2.245 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.436 -5.175 -1.396 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.634 -7.970 0.019 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.359 -4.764 0.782 1.00 0.00 H new ATOM 0 HH TYR A 11 1.886 -6.772 2.061 1.00 0.00 H new ATOM 154 N PRO A 12 5.777 -9.342 -5.209 1.00 0.00 N ATOM 155 CA PRO A 12 4.317 -9.457 -5.221 1.00 0.00 C ATOM 156 C PRO A 12 3.918 -10.871 -4.815 1.00 0.00 C ATOM 157 O PRO A 12 4.778 -11.706 -4.520 1.00 0.00 O ATOM 158 CB PRO A 12 4.066 -8.938 -6.628 1.00 0.00 C ATOM 159 CG PRO A 12 5.391 -9.011 -7.370 1.00 0.00 C ATOM 160 CD PRO A 12 6.409 -9.651 -6.441 1.00 0.00 C ATOM 0 HA PRO A 12 3.698 -8.905 -4.514 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.308 -9.538 -7.131 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.695 -7.914 -6.601 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.286 -9.597 -8.283 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.718 -8.014 -7.667 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.519 -10.723 -6.605 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.402 -9.211 -6.531 1.00 0.00 H new ATOM 168 N LYS A 13 2.637 -11.026 -4.482 1.00 0.00 N ATOM 169 CA LYS A 13 2.166 -12.182 -3.730 1.00 0.00 C ATOM 170 C LYS A 13 1.090 -12.926 -4.525 1.00 0.00 C ATOM 171 O LYS A 13 0.811 -12.543 -5.672 1.00 0.00 O ATOM 172 CB LYS A 13 1.588 -11.783 -2.372 1.00 0.00 C ATOM 173 CG LYS A 13 2.623 -11.207 -1.402 1.00 0.00 C ATOM 174 CD LYS A 13 2.000 -10.599 -0.160 1.00 0.00 C ATOM 175 CE LYS A 13 1.272 -11.554 0.696 1.00 0.00 C ATOM 176 NZ LYS A 13 1.714 -11.488 2.095 1.00 0.00 N ATOM 0 H LYS A 13 1.905 -10.359 -4.725 1.00 0.00 H new ATOM 0 HA LYS A 13 3.028 -12.828 -3.563 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.800 -11.046 -2.526 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.123 -12.657 -1.915 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.313 -11.997 -1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.210 -10.446 -1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.786 -10.129 0.431 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.314 -9.809 -0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.203 -11.346 0.643 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.419 -12.565 0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.177 -12.175 2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.728 -11.712 2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.550 -10.530 2.466 1.00 0.00 H new ATOM 190 N PRO A 14 0.690 -14.142 -4.116 1.00 0.00 N ATOM 191 CA PRO A 14 -0.416 -14.860 -4.745 1.00 0.00 C ATOM 192 C PRO A 14 -1.721 -14.561 -4.039 1.00 0.00 C ATOM 193 O PRO A 14 -2.808 -14.792 -4.583 1.00 0.00 O ATOM 194 CB PRO A 14 0.194 -16.256 -4.746 1.00 0.00 C ATOM 195 CG PRO A 14 1.344 -16.239 -3.755 1.00 0.00 C ATOM 196 CD PRO A 14 1.414 -14.859 -3.131 1.00 0.00 C ATOM 0 HA PRO A 14 -0.748 -14.605 -5.751 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.549 -17.002 -4.462 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.547 -16.522 -5.742 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.194 -16.996 -2.986 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.282 -16.477 -4.257 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.946 -14.816 -2.148 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.436 -14.500 -3.013 1.00 0.00 H new ATOM 204 N ALA A 15 -1.621 -14.249 -2.748 1.00 0.00 N ATOM 205 CA ALA A 15 -2.800 -14.037 -1.920 1.00 0.00 C ATOM 206 C ALA A 15 -2.556 -12.902 -0.928 1.00 0.00 C ATOM 207 O ALA A 15 -1.429 -12.424 -0.787 1.00 0.00 O ATOM 208 CB ALA A 15 -3.177 -15.325 -1.195 1.00 0.00 C ATOM 0 H ALA A 15 -0.735 -14.138 -2.256 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.634 -13.752 -2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.060 -15.151 -0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.392 -16.105 -1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.349 -15.641 -0.560 1.00 0.00 H new ATOM 214 N CYS A 16 -3.651 -12.332 -0.431 1.00 0.00 N ATOM 215 CA CYS A 16 -3.590 -11.062 0.280 1.00 0.00 C ATOM 216 C CYS A 16 -4.305 -11.160 1.620 1.00 0.00 C ATOM 217 O CYS A 16 -5.274 -11.898 1.780 1.00 0.00 O ATOM 218 CB CYS A 16 -4.143 -9.924 -0.575 1.00 0.00 C ATOM 219 SG CYS A 16 -3.048 -9.421 -1.929 1.00 0.00 S ATOM 0 H CYS A 16 -4.587 -12.729 -0.508 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.543 -10.833 0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.103 -10.230 -0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.333 -9.062 0.064 1.00 0.00 H new ATOM 224 N THR A 17 -3.794 -10.408 2.595 1.00 0.00 N ATOM 225 CA THR A 17 -4.471 -10.281 3.880 1.00 0.00 C ATOM 226 C THR A 17 -5.632 -9.294 3.767 1.00 0.00 C ATOM 227 O THR A 17 -5.688 -8.505 2.822 1.00 0.00 O ATOM 228 CB THR A 17 -3.470 -9.835 5.026 1.00 0.00 C ATOM 229 OG1 THR A 17 -2.403 -9.080 4.405 1.00 0.00 O ATOM 230 CG2 THR A 17 -2.983 -10.986 5.908 1.00 0.00 C ATOM 0 H THR A 17 -2.922 -9.884 2.519 1.00 0.00 H new ATOM 0 HA THR A 17 -4.863 -11.261 4.151 1.00 0.00 H new ATOM 0 HB THR A 17 -3.996 -9.200 5.739 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.767 -8.788 5.091 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.303 -10.600 6.667 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.837 -11.459 6.393 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.462 -11.720 5.293 1.00 0.00 H new ATOM 238 N LEU A 18 -6.677 -9.541 4.558 1.00 0.00 N ATOM 239 CA LEU A 18 -7.997 -8.992 4.268 1.00 0.00 C ATOM 240 C LEU A 18 -8.533 -8.185 5.439 1.00 0.00 C ATOM 241 O LEU A 18 -9.709 -7.800 5.453 1.00 0.00 O ATOM 242 CB LEU A 18 -8.909 -10.167 3.860 1.00 0.00 C ATOM 243 CG LEU A 18 -8.696 -11.477 4.596 1.00 0.00 C ATOM 244 CD1 LEU A 18 -10.041 -12.159 4.806 1.00 0.00 C ATOM 245 CD2 LEU A 18 -7.758 -12.392 3.818 1.00 0.00 C ATOM 0 H LEU A 18 -6.633 -10.115 5.400 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.951 -8.281 3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.945 -9.860 4.003 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.774 -10.349 2.794 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.236 -11.268 5.562 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.893 -13.101 5.334 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.690 -11.511 5.395 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.505 -12.355 3.839 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.621 -13.324 4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.188 -12.606 2.839 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.793 -11.901 3.691 1.00 0.00 H new ATOM 257 N GLU A 19 -7.638 -7.771 6.332 1.00 0.00 N ATOM 258 CA GLU A 19 -7.925 -6.652 7.231 1.00 0.00 C ATOM 259 C GLU A 19 -7.688 -5.330 6.499 1.00 0.00 C ATOM 260 O GLU A 19 -6.727 -5.206 5.735 1.00 0.00 O ATOM 261 CB GLU A 19 -7.004 -6.788 8.445 1.00 0.00 C ATOM 262 CG GLU A 19 -5.622 -6.455 8.451 1.00 0.00 C ATOM 263 CD GLU A 19 -4.655 -7.576 8.203 1.00 0.00 C ATOM 264 OE1 GLU A 19 -4.963 -8.630 7.668 1.00 0.00 O ATOM 265 OE2 GLU A 19 -3.556 -7.384 8.765 1.00 0.00 O ATOM 0 H GLU A 19 -6.715 -8.188 6.454 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.965 -6.664 7.557 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.460 -6.195 9.237 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.064 -7.832 8.753 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.454 -5.688 7.695 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.384 -6.009 9.417 1.00 0.00 H new ATOM 272 N TYR A 20 -8.721 -4.490 6.492 1.00 0.00 N ATOM 273 CA TYR A 20 -8.832 -3.426 5.495 1.00 0.00 C ATOM 274 C TYR A 20 -8.167 -2.154 6.003 1.00 0.00 C ATOM 275 O TYR A 20 -8.628 -1.520 6.948 1.00 0.00 O ATOM 276 CB TYR A 20 -10.301 -3.181 5.111 1.00 0.00 C ATOM 277 CG TYR A 20 -10.518 -2.027 4.146 1.00 0.00 C ATOM 278 CD1 TYR A 20 -10.273 -2.208 2.783 1.00 0.00 C ATOM 279 CD2 TYR A 20 -11.243 -0.896 4.534 1.00 0.00 C ATOM 280 CE1 TYR A 20 -10.645 -1.250 1.845 1.00 0.00 C ATOM 281 CE2 TYR A 20 -11.649 0.061 3.604 1.00 0.00 C ATOM 282 CZ TYR A 20 -11.364 -0.134 2.254 1.00 0.00 C ATOM 283 OH TYR A 20 -11.804 0.734 1.293 1.00 0.00 O ATOM 0 H TYR A 20 -9.490 -4.524 7.162 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.310 -3.741 4.592 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -10.703 -4.091 4.665 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -10.873 -2.991 6.019 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -9.784 -3.111 2.450 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.494 -0.761 5.576 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.377 -1.373 0.806 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.179 0.945 3.927 1.00 0.00 H new ATOM 0 HH TYR A 20 -12.635 1.159 1.592 1.00 0.00 H new ATOM 293 N ARG A 21 -7.079 -1.773 5.332 1.00 0.00 N ATOM 294 CA ARG A 21 -6.481 -0.457 5.557 1.00 0.00 C ATOM 295 C ARG A 21 -6.139 0.191 4.220 1.00 0.00 C ATOM 296 O ARG A 21 -5.041 -0.026 3.695 1.00 0.00 O ATOM 297 CB ARG A 21 -5.230 -0.550 6.436 1.00 0.00 C ATOM 298 CG ARG A 21 -5.422 -1.315 7.739 1.00 0.00 C ATOM 299 CD ARG A 21 -4.859 -0.571 8.902 1.00 0.00 C ATOM 300 NE ARG A 21 -5.218 0.839 8.877 1.00 0.00 N ATOM 301 CZ ARG A 21 -6.399 1.301 9.298 1.00 0.00 C ATOM 302 NH1 ARG A 21 -7.251 0.527 9.960 1.00 0.00 N ATOM 303 NH2 ARG A 21 -6.703 2.584 9.099 1.00 0.00 N ATOM 0 H ARG A 21 -6.600 -2.347 4.638 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.209 0.160 6.083 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.435 -1.028 5.864 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.891 0.459 6.670 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.484 -1.496 7.902 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.941 -2.290 7.663 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.220 -1.020 9.828 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.773 -0.668 8.902 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.535 1.507 8.521 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.010 -0.444 10.158 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.147 0.904 10.271 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.038 3.199 8.631 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.601 2.950 9.415 1.00 0.00 H new ATOM 317 N PRO A 22 -7.062 0.954 3.583 1.00 0.00 N ATOM 318 CA PRO A 22 -6.837 1.520 2.255 1.00 0.00 C ATOM 319 C PRO A 22 -5.521 2.295 2.207 1.00 0.00 C ATOM 320 O PRO A 22 -5.217 3.078 3.106 1.00 0.00 O ATOM 321 CB PRO A 22 -8.149 2.278 2.070 1.00 0.00 C ATOM 322 CG PRO A 22 -9.015 1.954 3.278 1.00 0.00 C ATOM 323 CD PRO A 22 -8.454 0.678 3.870 1.00 0.00 C ATOM 0 HA PRO A 22 -6.669 0.840 1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.969 3.351 1.999 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.644 1.976 1.147 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.988 2.765 4.005 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -10.057 1.822 2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.661 0.570 4.935 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.824 -0.223 3.380 1.00 0.00 H new ATOM 331 N LEU A 23 -4.932 2.310 1.010 1.00 0.00 N ATOM 332 CA LEU A 23 -3.781 3.155 0.736 1.00 0.00 C ATOM 333 C LEU A 23 -3.852 3.718 -0.677 1.00 0.00 C ATOM 334 O LEU A 23 -4.058 2.986 -1.645 1.00 0.00 O ATOM 335 CB LEU A 23 -2.511 2.317 1.002 1.00 0.00 C ATOM 336 CG LEU A 23 -2.365 1.751 2.399 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.531 0.235 2.407 1.00 0.00 C ATOM 338 CD2 LEU A 23 -1.007 2.129 2.975 1.00 0.00 C ATOM 0 H LEU A 23 -5.237 1.744 0.218 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.762 4.026 1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.492 1.489 0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.640 2.938 0.791 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.154 2.178 3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.420 -0.138 3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.521 -0.025 2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.771 -0.218 1.770 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.911 1.718 3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.218 1.726 2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.919 3.215 3.017 1.00 0.00 H new ATOM 350 N CYS A 24 -3.937 5.047 -0.747 1.00 0.00 N ATOM 351 CA CYS A 24 -4.104 5.729 -2.023 1.00 0.00 C ATOM 352 C CYS A 24 -2.749 6.150 -2.582 1.00 0.00 C ATOM 353 O CYS A 24 -1.819 6.448 -1.831 1.00 0.00 O ATOM 354 CB CYS A 24 -5.049 6.923 -1.891 1.00 0.00 C ATOM 355 SG CYS A 24 -5.856 7.407 -3.433 1.00 0.00 S ATOM 0 H CYS A 24 -3.893 5.666 0.062 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.559 5.033 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.815 6.685 -1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.488 7.774 -1.505 1.00 0.00 H new ATOM 360 N GLY A 25 -2.583 5.940 -3.885 1.00 0.00 N ATOM 361 CA GLY A 25 -1.295 6.137 -4.532 1.00 0.00 C ATOM 362 C GLY A 25 -1.213 7.533 -5.141 1.00 0.00 C ATOM 363 O GLY A 25 -2.176 8.298 -5.112 1.00 0.00 O ATOM 0 H GLY A 25 -3.327 5.633 -4.512 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.492 6.002 -3.807 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.152 5.386 -5.309 1.00 0.00 H new ATOM 367 N SER A 26 -0.140 7.755 -5.898 1.00 0.00 N ATOM 368 CA SER A 26 -0.032 8.927 -6.752 1.00 0.00 C ATOM 369 C SER A 26 -0.945 8.792 -7.967 1.00 0.00 C ATOM 370 O SER A 26 -1.440 9.786 -8.500 1.00 0.00 O ATOM 371 CB SER A 26 1.410 9.185 -7.172 1.00 0.00 C ATOM 372 OG SER A 26 1.897 10.399 -6.631 1.00 0.00 O ATOM 0 H SER A 26 0.668 7.133 -5.934 1.00 0.00 H new ATOM 0 HA SER A 26 -0.358 9.792 -6.174 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.040 8.359 -6.841 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.473 9.219 -8.260 1.00 0.00 H new ATOM 0 HG SER A 26 2.824 10.536 -6.917 1.00 0.00 H new ATOM 378 N ASP A 27 -1.384 7.557 -8.205 1.00 0.00 N ATOM 379 CA ASP A 27 -2.327 7.278 -9.277 1.00 0.00 C ATOM 380 C ASP A 27 -3.629 8.041 -9.071 1.00 0.00 C ATOM 381 O ASP A 27 -4.464 8.122 -9.974 1.00 0.00 O ATOM 382 CB ASP A 27 -2.511 5.775 -9.485 1.00 0.00 C ATOM 383 CG ASP A 27 -2.789 5.022 -8.199 1.00 0.00 C ATOM 384 OD1 ASP A 27 -1.883 4.819 -7.375 1.00 0.00 O ATOM 385 OD2 ASP A 27 -3.922 4.501 -8.096 1.00 0.00 O ATOM 0 H ASP A 27 -1.100 6.737 -7.669 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.911 7.648 -10.214 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.334 5.609 -10.180 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.614 5.367 -9.950 1.00 0.00 H new ATOM 390 N ASN A 28 -3.892 8.400 -7.818 1.00 0.00 N ATOM 391 CA ASN A 28 -5.183 8.939 -7.426 1.00 0.00 C ATOM 392 C ASN A 28 -6.262 7.859 -7.448 1.00 0.00 C ATOM 393 O ASN A 28 -7.453 8.163 -7.318 1.00 0.00 O ATOM 394 CB ASN A 28 -5.542 10.190 -8.228 1.00 0.00 C ATOM 395 CG ASN A 28 -4.360 11.112 -8.458 1.00 0.00 C ATOM 396 OD1 ASN A 28 -3.590 10.925 -9.415 1.00 0.00 O ATOM 397 ND2 ASN A 28 -4.290 12.190 -7.677 1.00 0.00 N ATOM 0 H ASN A 28 -3.220 8.325 -7.054 1.00 0.00 H new ATOM 0 HA ASN A 28 -5.115 9.272 -6.390 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.954 9.890 -9.192 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.325 10.738 -7.704 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.583 12.903 -7.854 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.944 12.302 -6.902 1.00 0.00 H new ATOM 404 N LYS A 29 -5.810 6.629 -7.181 1.00 0.00 N ATOM 405 CA LYS A 29 -6.731 5.502 -7.060 1.00 0.00 C ATOM 406 C LYS A 29 -6.352 4.642 -5.860 1.00 0.00 C ATOM 407 O LYS A 29 -5.317 4.865 -5.228 1.00 0.00 O ATOM 408 CB LYS A 29 -6.739 4.651 -8.328 1.00 0.00 C ATOM 409 CG LYS A 29 -8.049 4.743 -9.122 1.00 0.00 C ATOM 410 CD LYS A 29 -7.869 5.375 -10.487 1.00 0.00 C ATOM 411 CE LYS A 29 -7.454 4.442 -11.552 1.00 0.00 C ATOM 412 NZ LYS A 29 -7.317 5.114 -12.851 1.00 0.00 N ATOM 0 H LYS A 29 -4.827 6.394 -7.047 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.734 5.903 -6.916 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.913 4.961 -8.969 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.560 3.610 -8.058 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.466 3.743 -9.243 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.774 5.324 -8.551 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.808 5.845 -10.781 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.126 6.169 -10.409 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.504 3.981 -11.280 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.186 3.638 -11.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.024 4.422 -13.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.229 5.532 -13.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.600 5.864 -12.780 1.00 0.00 H new ATOM 426 N THR A 30 -7.312 3.837 -5.407 1.00 0.00 N ATOM 427 CA THR A 30 -7.213 3.189 -4.106 1.00 0.00 C ATOM 428 C THR A 30 -6.696 1.762 -4.261 1.00 0.00 C ATOM 429 O THR A 30 -7.250 0.970 -5.025 1.00 0.00 O ATOM 430 CB THR A 30 -8.603 3.199 -3.344 1.00 0.00 C ATOM 431 OG1 THR A 30 -9.246 4.465 -3.697 1.00 0.00 O ATOM 432 CG2 THR A 30 -8.482 3.018 -1.832 1.00 0.00 C ATOM 0 H THR A 30 -8.165 3.620 -5.923 1.00 0.00 H new ATOM 0 HA THR A 30 -6.503 3.756 -3.504 1.00 0.00 H new ATOM 0 HB THR A 30 -9.201 2.342 -3.654 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.117 4.525 -3.252 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.475 3.036 -1.383 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.004 2.062 -1.617 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.881 3.826 -1.416 1.00 0.00 H new ATOM 440 N TYR A 31 -5.781 1.387 -3.372 1.00 0.00 N ATOM 441 CA TYR A 31 -5.407 -0.015 -3.206 1.00 0.00 C ATOM 442 C TYR A 31 -5.712 -0.467 -1.778 1.00 0.00 C ATOM 443 O TYR A 31 -5.382 0.234 -0.818 1.00 0.00 O ATOM 444 CB TYR A 31 -3.917 -0.227 -3.541 1.00 0.00 C ATOM 445 CG TYR A 31 -3.582 -0.087 -5.008 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.018 -1.041 -5.927 1.00 0.00 C ATOM 447 CD2 TYR A 31 -2.825 0.986 -5.485 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.747 -0.916 -7.286 1.00 0.00 C ATOM 449 CE2 TYR A 31 -2.539 1.124 -6.842 1.00 0.00 C ATOM 450 CZ TYR A 31 -3.025 0.178 -7.743 1.00 0.00 C ATOM 451 OH TYR A 31 -2.818 0.292 -9.089 1.00 0.00 O ATOM 0 H TYR A 31 -5.286 2.032 -2.757 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.993 -0.619 -3.898 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.324 0.491 -2.975 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.619 -1.221 -3.206 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.578 -1.895 -5.576 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.454 1.723 -4.788 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.096 -1.665 -7.981 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.946 1.956 -7.192 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.300 1.103 -9.273 1.00 0.00 H new ATOM 461 N GLY A 32 -6.565 -1.483 -1.654 1.00 0.00 N ATOM 462 CA GLY A 32 -7.388 -1.645 -0.450 1.00 0.00 C ATOM 463 C GLY A 32 -6.519 -1.791 0.786 1.00 0.00 C ATOM 464 O GLY A 32 -6.895 -1.381 1.884 1.00 0.00 O ATOM 0 H GLY A 32 -6.706 -2.202 -2.364 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.047 -0.784 -0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.026 -2.522 -0.556 1.00 0.00 H new ATOM 468 N ASN A 33 -5.344 -2.388 0.599 1.00 0.00 N ATOM 469 CA ASN A 33 -4.439 -2.643 1.708 1.00 0.00 C ATOM 470 C ASN A 33 -2.990 -2.666 1.232 1.00 0.00 C ATOM 471 O ASN A 33 -2.677 -2.216 0.129 1.00 0.00 O ATOM 472 CB ASN A 33 -4.851 -3.878 2.507 1.00 0.00 C ATOM 473 CG ASN A 33 -4.822 -5.157 1.689 1.00 0.00 C ATOM 474 OD1 ASN A 33 -5.024 -5.129 0.466 1.00 0.00 O ATOM 475 ND2 ASN A 33 -4.425 -6.256 2.330 1.00 0.00 N ATOM 0 H ASN A 33 -5.001 -2.702 -0.309 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.513 -1.815 2.413 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.186 -3.987 3.364 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.856 -3.729 2.901 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.275 -7.122 1.812 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.271 -6.231 3.338 1.00 0.00 H new ATOM 482 N LYS A 34 -2.094 -2.960 2.170 1.00 0.00 N ATOM 483 CA LYS A 34 -0.664 -2.907 1.906 1.00 0.00 C ATOM 484 C LYS A 34 -0.285 -3.890 0.803 1.00 0.00 C ATOM 485 O LYS A 34 0.549 -3.594 -0.049 1.00 0.00 O ATOM 486 CB LYS A 34 0.148 -3.238 3.163 1.00 0.00 C ATOM 487 CG LYS A 34 -0.381 -4.454 3.926 1.00 0.00 C ATOM 488 CD LYS A 34 0.471 -4.821 5.126 1.00 0.00 C ATOM 489 CE LYS A 34 1.904 -5.006 4.835 1.00 0.00 C ATOM 490 NZ LYS A 34 2.608 -5.680 5.932 1.00 0.00 N ATOM 0 H LYS A 34 -2.336 -3.238 3.121 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.432 -1.890 1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.185 -3.419 2.879 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.146 -2.373 3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.399 -4.252 4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.431 -5.307 3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.366 -4.041 5.880 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.082 -5.741 5.562 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.015 -5.589 3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.364 -4.035 4.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.612 -5.789 5.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.525 -5.112 6.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.187 -6.617 6.091 1.00 0.00 H new ATOM 504 N CYS A 35 -1.090 -4.947 0.695 1.00 0.00 N ATOM 505 CA CYS A 35 -0.885 -5.944 -0.348 1.00 0.00 C ATOM 506 C CYS A 35 -1.045 -5.310 -1.726 1.00 0.00 C ATOM 507 O CYS A 35 -0.177 -5.445 -2.588 1.00 0.00 O ATOM 508 CB CYS A 35 -1.817 -7.138 -0.166 1.00 0.00 C ATOM 509 SG CYS A 35 -1.364 -8.592 -1.146 1.00 0.00 S ATOM 0 H CYS A 35 -1.881 -5.131 1.311 1.00 0.00 H new ATOM 0 HA CYS A 35 0.134 -6.321 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.832 -7.415 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.830 -6.837 -0.431 1.00 0.00 H new ATOM 514 N ASN A 36 -2.247 -4.797 -1.981 1.00 0.00 N ATOM 515 CA ASN A 36 -2.629 -4.395 -3.329 1.00 0.00 C ATOM 516 C ASN A 36 -2.039 -3.031 -3.669 1.00 0.00 C ATOM 517 O ASN A 36 -1.676 -2.769 -4.818 1.00 0.00 O ATOM 518 CB ASN A 36 -4.137 -4.498 -3.540 1.00 0.00 C ATOM 519 CG ASN A 36 -4.634 -5.930 -3.623 1.00 0.00 C ATOM 520 OD1 ASN A 36 -4.742 -6.500 -4.719 1.00 0.00 O ATOM 521 ND2 ASN A 36 -4.831 -6.552 -2.461 1.00 0.00 N ATOM 0 H ASN A 36 -2.968 -4.651 -1.275 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.198 -5.095 -4.045 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.647 -3.990 -2.721 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.405 -3.974 -4.457 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.082 -7.540 -2.448 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.730 -6.040 -1.585 1.00 0.00 H new ATOM 528 N PHE A 37 -1.732 -2.271 -2.625 1.00 0.00 N ATOM 529 CA PHE A 37 -0.902 -1.067 -2.775 1.00 0.00 C ATOM 530 C PHE A 37 0.485 -1.465 -3.258 1.00 0.00 C ATOM 531 O PHE A 37 0.966 -0.967 -4.279 1.00 0.00 O ATOM 532 CB PHE A 37 -0.851 -0.214 -1.499 1.00 0.00 C ATOM 533 CG PHE A 37 0.143 0.912 -1.505 1.00 0.00 C ATOM 534 CD1 PHE A 37 0.002 1.885 -2.499 1.00 0.00 C ATOM 535 CD2 PHE A 37 1.258 0.951 -0.665 1.00 0.00 C ATOM 536 CE1 PHE A 37 0.954 2.877 -2.668 1.00 0.00 C ATOM 537 CE2 PHE A 37 2.231 1.944 -0.818 1.00 0.00 C ATOM 538 CZ PHE A 37 2.103 2.868 -1.872 1.00 0.00 C ATOM 0 H PHE A 37 -2.039 -2.459 -1.670 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.365 -0.427 -3.526 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.843 0.203 -1.323 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.626 -0.868 -0.656 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.863 1.863 -3.145 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.370 0.207 0.110 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.810 3.650 -3.408 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.068 2.001 -0.138 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.897 3.574 -2.067 1.00 0.00 H new ATOM 548 N CYS A 38 1.177 -2.270 -2.455 1.00 0.00 N ATOM 549 CA CYS A 38 2.619 -2.436 -2.615 1.00 0.00 C ATOM 550 C CYS A 38 2.925 -3.375 -3.776 1.00 0.00 C ATOM 551 O CYS A 38 3.935 -3.215 -4.464 1.00 0.00 O ATOM 552 CB CYS A 38 3.270 -2.906 -1.319 1.00 0.00 C ATOM 553 SG CYS A 38 3.526 -1.593 -0.095 1.00 0.00 S ATOM 0 H CYS A 38 0.768 -2.812 -1.694 1.00 0.00 H new ATOM 0 HA CYS A 38 3.050 -1.464 -2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.649 -3.684 -0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.232 -3.361 -1.553 1.00 0.00 H new ATOM 558 N ASN A 39 1.910 -4.144 -4.165 1.00 0.00 N ATOM 559 CA ASN A 39 1.929 -4.862 -5.430 1.00 0.00 C ATOM 560 C ASN A 39 2.037 -3.878 -6.596 1.00 0.00 C ATOM 561 O ASN A 39 2.728 -4.152 -7.580 1.00 0.00 O ATOM 562 CB ASN A 39 0.757 -5.833 -5.549 1.00 0.00 C ATOM 563 CG ASN A 39 0.877 -7.037 -4.636 1.00 0.00 C ATOM 564 OD1 ASN A 39 1.991 -7.488 -4.325 1.00 0.00 O ATOM 565 ND2 ASN A 39 -0.264 -7.643 -4.306 1.00 0.00 N ATOM 0 H ASN A 39 1.062 -4.284 -3.616 1.00 0.00 H new ATOM 0 HA ASN A 39 2.819 -5.490 -5.467 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.168 -5.304 -5.320 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.682 -6.175 -6.581 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.244 -8.514 -3.776 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.157 -7.235 -4.583 1.00 0.00 H new ATOM 572 N ALA A 40 1.105 -2.929 -6.616 1.00 0.00 N ATOM 573 CA ALA A 40 0.946 -2.040 -7.758 1.00 0.00 C ATOM 574 C ALA A 40 2.149 -1.101 -7.866 1.00 0.00 C ATOM 575 O ALA A 40 2.602 -0.790 -8.970 1.00 0.00 O ATOM 576 CB ALA A 40 -0.354 -1.253 -7.641 1.00 0.00 C ATOM 0 H ALA A 40 0.450 -2.758 -5.853 1.00 0.00 H new ATOM 0 HA ALA A 40 0.897 -2.638 -8.668 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.458 -0.593 -8.502 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.196 -1.944 -7.609 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.338 -0.658 -6.728 1.00 0.00 H new ATOM 582 N VAL A 41 2.870 -1.002 -6.747 1.00 0.00 N ATOM 583 CA VAL A 41 4.131 -0.274 -6.718 1.00 0.00 C ATOM 584 C VAL A 41 5.246 -1.113 -7.337 1.00 0.00 C ATOM 585 O VAL A 41 6.055 -0.608 -8.117 1.00 0.00 O ATOM 586 CB VAL A 41 4.446 0.192 -5.280 1.00 0.00 C ATOM 587 CG1 VAL A 41 5.793 0.897 -5.176 1.00 0.00 C ATOM 588 CG2 VAL A 41 3.334 1.061 -4.717 1.00 0.00 C ATOM 0 H VAL A 41 2.600 -1.416 -5.855 1.00 0.00 H new ATOM 0 HA VAL A 41 4.048 0.626 -7.327 1.00 0.00 H new ATOM 0 HB VAL A 41 4.510 -0.711 -4.673 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.964 1.204 -4.144 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.585 0.216 -5.489 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.794 1.776 -5.821 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.591 1.370 -3.704 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.209 1.943 -5.344 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.403 0.494 -4.698 1.00 0.00 H new ATOM 598 N VAL A 42 5.408 -2.321 -6.803 1.00 0.00 N ATOM 599 CA VAL A 42 6.546 -3.160 -7.158 1.00 0.00 C ATOM 600 C VAL A 42 6.425 -3.664 -8.587 1.00 0.00 C ATOM 601 O VAL A 42 7.421 -3.951 -9.251 1.00 0.00 O ATOM 602 CB VAL A 42 6.719 -4.287 -6.117 1.00 0.00 C ATOM 603 CG1 VAL A 42 5.445 -5.096 -5.913 1.00 0.00 C ATOM 604 CG2 VAL A 42 7.889 -5.193 -6.462 1.00 0.00 C ATOM 0 H VAL A 42 4.769 -2.738 -6.126 1.00 0.00 H new ATOM 0 HA VAL A 42 7.460 -2.566 -7.131 1.00 0.00 H new ATOM 0 HB VAL A 42 6.940 -3.796 -5.169 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.623 -5.874 -5.171 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.648 -4.439 -5.565 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.150 -5.555 -6.857 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.979 -5.974 -5.707 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.721 -5.649 -7.438 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.807 -4.607 -6.489 1.00 0.00 H new ATOM 614 N GLU A 43 5.188 -3.738 -9.070 1.00 0.00 N ATOM 615 CA GLU A 43 4.935 -4.070 -10.465 1.00 0.00 C ATOM 616 C GLU A 43 5.355 -2.915 -11.369 1.00 0.00 C ATOM 617 O GLU A 43 5.504 -3.084 -12.580 1.00 0.00 O ATOM 618 CB GLU A 43 3.435 -4.364 -10.603 1.00 0.00 C ATOM 619 CG GLU A 43 2.705 -4.279 -11.816 1.00 0.00 C ATOM 620 CD GLU A 43 1.530 -5.198 -11.975 1.00 0.00 C ATOM 621 OE1 GLU A 43 0.768 -5.164 -10.984 1.00 0.00 O ATOM 622 OE2 GLU A 43 1.293 -5.836 -12.985 1.00 0.00 O ATOM 0 H GLU A 43 4.348 -3.573 -8.516 1.00 0.00 H new ATOM 0 HA GLU A 43 5.515 -4.942 -10.768 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.292 -5.381 -10.236 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.932 -3.699 -9.901 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.350 -3.254 -11.925 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.394 -4.467 -12.639 1.00 0.00 H new ATOM 629 N SER A 44 5.309 -1.709 -10.809 1.00 0.00 N ATOM 630 CA SER A 44 5.455 -0.495 -11.600 1.00 0.00 C ATOM 631 C SER A 44 6.890 0.015 -11.549 1.00 0.00 C ATOM 632 O SER A 44 7.174 1.145 -11.948 1.00 0.00 O ATOM 633 CB SER A 44 4.472 0.583 -11.157 1.00 0.00 C ATOM 634 OG SER A 44 4.879 1.188 -9.944 1.00 0.00 O ATOM 0 H SER A 44 5.172 -1.549 -9.811 1.00 0.00 H new ATOM 0 HA SER A 44 5.220 -0.743 -12.635 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.389 1.343 -11.934 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.482 0.145 -11.032 1.00 0.00 H new ATOM 0 HG SER A 44 5.276 0.511 -9.358 1.00 0.00 H new ATOM 640 N ASN A 45 7.809 -0.885 -11.210 1.00 0.00 N ATOM 641 CA ASN A 45 9.234 -0.620 -11.390 1.00 0.00 C ATOM 642 C ASN A 45 9.663 0.582 -10.561 1.00 0.00 C ATOM 643 O ASN A 45 10.317 1.500 -11.052 1.00 0.00 O ATOM 644 CB ASN A 45 9.602 -0.529 -12.869 1.00 0.00 C ATOM 645 CG ASN A 45 10.208 -1.808 -13.415 1.00 0.00 C ATOM 646 OD1 ASN A 45 9.483 -2.729 -13.821 1.00 0.00 O ATOM 647 ND2 ASN A 45 11.533 -1.919 -13.321 1.00 0.00 N ATOM 0 H ASN A 45 7.595 -1.799 -10.811 1.00 0.00 H new ATOM 0 HA ASN A 45 9.807 -1.465 -11.009 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.709 -0.283 -13.444 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.308 0.289 -13.011 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.992 -2.790 -13.589 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.088 -1.133 -12.981 1.00 0.00 H new ATOM 654 N GLY A 46 9.156 0.634 -9.329 1.00 0.00 N ATOM 655 CA GLY A 46 9.546 1.686 -8.398 1.00 0.00 C ATOM 656 C GLY A 46 9.144 3.053 -8.940 1.00 0.00 C ATOM 657 O GLY A 46 9.779 4.064 -8.641 1.00 0.00 O ATOM 0 H GLY A 46 8.481 -0.034 -8.958 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.072 1.518 -7.431 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.623 1.655 -8.235 1.00 0.00 H new ATOM 661 N THR A 47 7.945 3.101 -9.519 1.00 0.00 N ATOM 662 CA THR A 47 7.386 4.352 -10.006 1.00 0.00 C ATOM 663 C THR A 47 6.297 4.855 -9.061 1.00 0.00 C ATOM 664 O THR A 47 6.221 6.047 -8.764 1.00 0.00 O ATOM 665 CB THR A 47 6.819 4.204 -11.480 1.00 0.00 C ATOM 666 OG1 THR A 47 5.729 3.234 -11.395 1.00 0.00 O ATOM 667 CG2 THR A 47 7.872 3.798 -12.509 1.00 0.00 C ATOM 0 H THR A 47 7.346 2.287 -9.660 1.00 0.00 H new ATOM 0 HA THR A 47 8.192 5.085 -10.035 1.00 0.00 H new ATOM 0 HB THR A 47 6.471 5.171 -11.843 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.095 2.347 -11.197 1.00 0.00 H new ATOM 0 HG21 THR A 47 7.408 3.717 -13.492 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.660 4.551 -12.540 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.301 2.836 -12.230 1.00 0.00 H new ATOM 675 N LEU A 48 5.285 4.004 -8.881 1.00 0.00 N ATOM 676 CA LEU A 48 4.140 4.361 -8.054 1.00 0.00 C ATOM 677 C LEU A 48 4.553 4.446 -6.588 1.00 0.00 C ATOM 678 O LEU A 48 5.563 3.878 -6.179 1.00 0.00 O ATOM 679 CB LEU A 48 3.033 3.328 -8.326 1.00 0.00 C ATOM 680 CG LEU A 48 1.858 3.322 -7.362 1.00 0.00 C ATOM 681 CD1 LEU A 48 0.868 4.425 -7.707 1.00 0.00 C ATOM 682 CD2 LEU A 48 1.177 1.960 -7.433 1.00 0.00 C ATOM 0 H LEU A 48 5.238 3.073 -9.294 1.00 0.00 H new ATOM 0 HA LEU A 48 3.753 5.349 -8.303 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.648 3.497 -9.332 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.484 2.336 -8.320 1.00 0.00 H new ATOM 0 HG LEU A 48 2.219 3.506 -6.350 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.036 4.400 -7.003 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.366 5.393 -7.647 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.492 4.273 -8.719 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.331 1.940 -6.746 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.824 1.782 -8.449 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.889 1.183 -7.155 1.00 0.00 H new ATOM 694 N THR A 49 3.802 5.239 -5.828 1.00 0.00 N ATOM 695 CA THR A 49 4.246 5.627 -4.487 1.00 0.00 C ATOM 696 C THR A 49 3.091 6.243 -3.711 1.00 0.00 C ATOM 697 O THR A 49 1.969 6.340 -4.216 1.00 0.00 O ATOM 698 CB THR A 49 5.519 6.554 -4.549 1.00 0.00 C ATOM 699 OG1 THR A 49 5.656 7.268 -3.306 1.00 0.00 O ATOM 700 CG2 THR A 49 5.603 7.428 -5.803 1.00 0.00 C ATOM 0 H THR A 49 2.899 5.621 -6.108 1.00 0.00 H new ATOM 0 HA THR A 49 4.557 4.736 -3.942 1.00 0.00 H new ATOM 0 HB THR A 49 6.396 5.916 -4.660 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.449 7.843 -3.345 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.508 8.034 -5.764 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.629 6.793 -6.688 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.732 8.081 -5.850 1.00 0.00 H new ATOM 708 N LEU A 50 3.312 6.455 -2.414 1.00 0.00 N ATOM 709 CA LEU A 50 2.197 6.589 -1.466 1.00 0.00 C ATOM 710 C LEU A 50 1.929 8.057 -1.182 1.00 0.00 C ATOM 711 O LEU A 50 2.814 8.805 -0.771 1.00 0.00 O ATOM 712 CB LEU A 50 2.566 5.760 -0.227 1.00 0.00 C ATOM 713 CG LEU A 50 1.495 5.495 0.804 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.240 4.905 0.171 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.050 4.516 1.841 1.00 0.00 C ATOM 0 H LEU A 50 4.239 6.537 -1.996 1.00 0.00 H new ATOM 0 HA LEU A 50 1.257 6.206 -1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.941 4.796 -0.572 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.393 6.263 0.275 1.00 0.00 H new ATOM 0 HG LEU A 50 1.219 6.440 1.271 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.508 4.728 0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.158 5.602 -0.566 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.487 3.963 -0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.289 4.313 2.594 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.330 3.585 1.349 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.927 4.952 2.320 1.00 0.00 H new ATOM 727 N SER A 51 0.711 8.490 -1.512 1.00 0.00 N ATOM 728 CA SER A 51 0.279 9.843 -1.178 1.00 0.00 C ATOM 729 C SER A 51 -0.149 9.913 0.285 1.00 0.00 C ATOM 730 O SER A 51 0.315 10.768 1.039 1.00 0.00 O ATOM 731 CB SER A 51 -0.834 10.317 -2.103 1.00 0.00 C ATOM 732 OG SER A 51 -1.142 11.682 -1.888 1.00 0.00 O ATOM 0 H SER A 51 0.016 7.929 -2.004 1.00 0.00 H new ATOM 0 HA SER A 51 1.124 10.516 -1.323 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.534 10.170 -3.140 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.726 9.712 -1.941 1.00 0.00 H new ATOM 0 HG SER A 51 -1.859 11.956 -2.498 1.00 0.00 H new ATOM 738 N HIS A 52 -0.755 8.812 0.739 1.00 0.00 N ATOM 739 CA HIS A 52 -1.170 8.699 2.130 1.00 0.00 C ATOM 740 C HIS A 52 -1.806 7.334 2.385 1.00 0.00 C ATOM 741 O HIS A 52 -2.477 6.782 1.509 1.00 0.00 O ATOM 742 CB HIS A 52 -2.167 9.804 2.570 1.00 0.00 C ATOM 743 CG HIS A 52 -3.400 9.827 1.709 1.00 0.00 C ATOM 744 ND1 HIS A 52 -4.663 9.551 2.171 1.00 0.00 N ATOM 745 CD2 HIS A 52 -3.496 9.858 0.356 1.00 0.00 C ATOM 746 CE1 HIS A 52 -5.485 9.423 1.142 1.00 0.00 C ATOM 747 NE2 HIS A 52 -4.810 9.643 0.035 1.00 0.00 N ATOM 0 H HIS A 52 -0.965 7.996 0.165 1.00 0.00 H new ATOM 0 HA HIS A 52 -0.263 8.821 2.722 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.454 9.641 3.609 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.675 10.775 2.524 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -4.926 9.459 3.152 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.686 10.022 -0.339 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.535 9.179 1.201 1.00 0.00 H new ATOM 756 N PHE A 53 -1.822 6.943 3.656 1.00 0.00 N ATOM 757 CA PHE A 53 -2.680 5.851 4.109 1.00 0.00 C ATOM 758 C PHE A 53 -4.145 6.215 3.911 1.00 0.00 C ATOM 759 O PHE A 53 -4.474 7.179 3.220 1.00 0.00 O ATOM 760 CB PHE A 53 -2.450 5.465 5.593 1.00 0.00 C ATOM 761 CG PHE A 53 -1.068 4.929 5.840 1.00 0.00 C ATOM 762 CD1 PHE A 53 0.092 5.648 5.554 1.00 0.00 C ATOM 763 CD2 PHE A 53 -0.971 3.714 6.524 1.00 0.00 C ATOM 764 CE1 PHE A 53 1.346 5.158 5.936 1.00 0.00 C ATOM 765 CE2 PHE A 53 0.265 3.177 6.849 1.00 0.00 C ATOM 766 CZ PHE A 53 1.423 3.907 6.573 1.00 0.00 C ATOM 0 H PHE A 53 -1.252 7.364 4.390 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.414 4.985 3.502 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.615 6.339 6.222 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.185 4.716 5.889 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.022 6.591 5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.871 3.186 6.803 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.241 5.732 5.744 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.332 2.203 7.311 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.387 3.507 6.851 1.00 0.00 H new ATOM 776 N GLY A 54 -5.021 5.331 4.383 1.00 0.00 N ATOM 777 CA GLY A 54 -6.449 5.466 4.135 1.00 0.00 C ATOM 778 C GLY A 54 -6.742 5.416 2.639 1.00 0.00 C ATOM 779 O GLY A 54 -5.826 5.427 1.814 1.00 0.00 O ATOM 0 H GLY A 54 -4.764 4.515 4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.989 4.667 4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.808 6.408 4.550 1.00 0.00 H new ATOM 783 N LYS A 55 -8.020 5.584 2.300 1.00 0.00 N ATOM 784 CA LYS A 55 -8.413 5.851 0.923 1.00 0.00 C ATOM 785 C LYS A 55 -8.285 7.347 0.620 1.00 0.00 C ATOM 786 O LYS A 55 -8.526 8.176 1.505 1.00 0.00 O ATOM 787 CB LYS A 55 -9.843 5.411 0.626 1.00 0.00 C ATOM 788 CG LYS A 55 -10.356 4.270 1.500 1.00 0.00 C ATOM 789 CD LYS A 55 -11.856 4.320 1.728 1.00 0.00 C ATOM 790 CE LYS A 55 -12.271 5.034 2.950 1.00 0.00 C ATOM 791 NZ LYS A 55 -12.441 6.475 2.717 1.00 0.00 N ATOM 0 H LYS A 55 -8.796 5.540 2.960 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.743 5.271 0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.505 6.269 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.905 5.106 -0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.097 3.319 1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.847 4.302 2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.325 4.798 0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.237 3.300 1.773 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.208 4.613 3.315 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -11.526 4.879 3.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -12.892 6.910 3.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.511 6.913 2.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.040 6.623 1.880 1.00 0.00 H new ATOM 805 N CYS A 56 -8.308 7.659 -0.674 1.00 0.00 N ATOM 806 CA CYS A 56 -8.496 9.030 -1.128 1.00 0.00 C ATOM 807 C CYS A 56 -9.849 9.563 -0.658 1.00 0.00 C ATOM 808 O CYS A 56 -10.872 9.278 -1.299 1.00 0.00 O ATOM 809 CB CYS A 56 -8.358 9.132 -2.646 1.00 0.00 C ATOM 810 SG CYS A 56 -6.655 9.261 -3.239 1.00 0.00 S ATOM 811 OXT CYS A 56 -9.886 10.455 0.204 1.00 0.00 O ATOM 0 H CYS A 56 -8.198 6.978 -1.425 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.713 9.648 -0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -8.822 8.256 -3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.916 10.002 -2.991 1.00 0.00 H new