USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 364 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 51 SER OG : rot 85:sc= -2.21! USER MOD Set 1.2: A 52 HIS :FLIP no HE2:sc= -16.4! C(o=-26!,f=-19!) USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= 0.00795 USER MOD Set 2.2: A 33 ASN : amide:sc= -0.0304 K(o=0.4,f=-6.3!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.424 K(o=0.4,f=-0.41) USER MOD Single : A 5 SER OG : rot 180:sc=-0.00896 USER MOD Single : A 9 SER OG : rot -37:sc= 0.809 USER MOD Single : A 11 TYR OH : rot 59:sc= -1.95 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -45:sc= 0.0459 USER MOD Single : A 28 ASN : amide:sc= -5.22! C(o=-5.2!,f=-12!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 9:sc= 0.985 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= -2.45 K(o=-2.5,f=-6!) USER MOD Single : A 44 SER OG : rot 120:sc= -2.57! USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0.079) USER MOD Single : A 47 THR OG1 : rot -36:sc= 0.66 USER MOD Single : A 49 THR OG1 : rot 62:sc= -0.818! USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.950 7.477 0.039 1.00 0.00 N ATOM 59 CA SER A 5 4.026 6.545 -0.666 1.00 0.00 C ATOM 60 C SER A 5 4.802 5.312 -1.130 1.00 0.00 C ATOM 61 O SER A 5 5.992 5.368 -1.365 1.00 0.00 O ATOM 62 CB SER A 5 3.420 7.252 -1.879 1.00 0.00 C ATOM 63 OG SER A 5 2.690 6.309 -2.656 1.00 0.00 O ATOM 0 HA SER A 5 3.230 6.239 0.013 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.763 8.059 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.207 7.705 -2.481 1.00 0.00 H new ATOM 0 HG SER A 5 2.299 6.759 -3.434 1.00 0.00 H new ATOM 69 N VAL A 6 4.136 4.199 -1.265 1.00 0.00 N ATOM 70 CA VAL A 6 4.834 2.964 -1.715 1.00 0.00 C ATOM 71 C VAL A 6 4.982 2.988 -3.236 1.00 0.00 C ATOM 72 O VAL A 6 4.357 3.774 -3.920 1.00 0.00 O ATOM 73 CB VAL A 6 4.017 1.737 -1.305 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.616 0.482 -1.942 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.041 1.595 0.218 1.00 0.00 C ATOM 0 H VAL A 6 3.138 4.092 -1.083 1.00 0.00 H new ATOM 0 HA VAL A 6 5.820 2.917 -1.253 1.00 0.00 H new ATOM 0 HB VAL A 6 2.989 1.859 -1.645 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.032 -0.390 -1.648 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.599 0.581 -3.027 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.645 0.359 -1.605 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.459 0.721 0.511 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.070 1.476 0.556 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.611 2.487 0.673 1.00 0.00 H new ATOM 85 N ASP A 7 5.801 2.127 -3.770 1.00 0.00 N ATOM 86 CA ASP A 7 5.987 2.091 -5.247 1.00 0.00 C ATOM 87 C ASP A 7 4.901 1.210 -5.866 1.00 0.00 C ATOM 88 O ASP A 7 4.780 0.044 -5.547 1.00 0.00 O ATOM 89 CB ASP A 7 7.365 1.510 -5.571 1.00 0.00 C ATOM 90 CG ASP A 7 7.848 2.060 -6.913 1.00 0.00 C ATOM 91 OD1 ASP A 7 8.249 3.213 -6.949 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.810 1.321 -7.882 1.00 0.00 O ATOM 0 H ASP A 7 6.351 1.445 -3.247 1.00 0.00 H new ATOM 0 HA ASP A 7 5.916 3.100 -5.654 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.074 1.767 -4.784 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.313 0.422 -5.610 1.00 0.00 H new ATOM 97 N CYS A 8 4.105 1.757 -6.743 1.00 0.00 N ATOM 98 CA CYS A 8 3.025 0.944 -7.369 1.00 0.00 C ATOM 99 C CYS A 8 3.297 0.783 -8.868 1.00 0.00 C ATOM 100 O CYS A 8 2.385 0.741 -9.669 1.00 0.00 O ATOM 101 CB CYS A 8 1.683 1.646 -7.177 1.00 0.00 C ATOM 102 SG CYS A 8 1.005 1.198 -5.568 1.00 0.00 S ATOM 0 H CYS A 8 4.155 2.728 -7.052 1.00 0.00 H new ATOM 0 HA CYS A 8 2.999 -0.038 -6.897 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.811 2.726 -7.243 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.992 1.358 -7.969 1.00 0.00 H new ATOM 107 N SER A 9 4.541 0.705 -9.258 1.00 0.00 N ATOM 108 CA SER A 9 4.852 0.559 -10.709 1.00 0.00 C ATOM 109 C SER A 9 4.922 -0.921 -11.086 1.00 0.00 C ATOM 110 O SER A 9 5.336 -1.276 -12.172 1.00 0.00 O ATOM 111 CB SER A 9 6.192 1.230 -11.014 1.00 0.00 C ATOM 112 OG SER A 9 6.426 1.193 -12.416 1.00 0.00 O ATOM 0 H SER A 9 5.351 0.736 -8.639 1.00 0.00 H new ATOM 0 HA SER A 9 4.064 1.036 -11.291 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.184 2.262 -10.662 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.997 0.719 -10.485 1.00 0.00 H new ATOM 0 HG SER A 9 6.097 0.345 -12.780 1.00 0.00 H new ATOM 118 N GLU A 10 4.521 -1.786 -10.203 1.00 0.00 N ATOM 119 CA GLU A 10 4.566 -3.246 -10.513 1.00 0.00 C ATOM 120 C GLU A 10 3.239 -3.905 -10.119 1.00 0.00 C ATOM 121 O GLU A 10 3.057 -5.096 -10.268 1.00 0.00 O ATOM 122 CB GLU A 10 5.709 -3.891 -9.729 1.00 0.00 C ATOM 123 CG GLU A 10 5.398 -3.839 -8.233 1.00 0.00 C ATOM 124 CD GLU A 10 6.266 -2.769 -7.568 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.681 -1.856 -8.263 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.502 -2.881 -6.377 1.00 0.00 O ATOM 0 H GLU A 10 4.163 -1.550 -9.278 1.00 0.00 H new ATOM 0 HA GLU A 10 4.728 -3.384 -11.582 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.844 -4.925 -10.047 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.644 -3.370 -9.935 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.343 -3.614 -8.078 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.587 -4.811 -7.777 1.00 0.00 H new ATOM 133 N TYR A 11 2.315 -3.135 -9.618 1.00 0.00 N ATOM 134 CA TYR A 11 1.007 -3.690 -9.210 1.00 0.00 C ATOM 135 C TYR A 11 0.022 -3.526 -10.379 1.00 0.00 C ATOM 136 O TYR A 11 0.287 -2.790 -11.308 1.00 0.00 O ATOM 137 CB TYR A 11 0.560 -2.930 -7.956 1.00 0.00 C ATOM 138 CG TYR A 11 1.442 -3.371 -6.808 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.097 -4.484 -6.027 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.620 -2.670 -6.537 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.934 -4.885 -4.974 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.453 -3.069 -5.486 1.00 0.00 C ATOM 143 CZ TYR A 11 3.110 -4.177 -4.706 1.00 0.00 C ATOM 144 OH TYR A 11 3.932 -4.572 -3.669 1.00 0.00 O ATOM 0 H TYR A 11 2.418 -2.130 -9.474 1.00 0.00 H new ATOM 0 HA TYR A 11 1.059 -4.753 -8.973 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.644 -1.854 -8.111 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.487 -3.139 -7.736 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.189 -5.031 -6.235 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.889 -1.816 -7.142 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.670 -5.741 -4.370 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.360 -2.521 -5.278 1.00 0.00 H new ATOM 0 HH TYR A 11 4.225 -5.495 -3.817 1.00 0.00 H new ATOM 154 N PRO A 12 -1.053 -4.265 -10.326 1.00 0.00 N ATOM 155 CA PRO A 12 -1.363 -5.152 -9.197 1.00 0.00 C ATOM 156 C PRO A 12 -0.602 -6.474 -9.314 1.00 0.00 C ATOM 157 O PRO A 12 -0.402 -7.003 -10.390 1.00 0.00 O ATOM 158 CB PRO A 12 -2.879 -5.358 -9.314 1.00 0.00 C ATOM 159 CG PRO A 12 -3.253 -5.053 -10.788 1.00 0.00 C ATOM 160 CD PRO A 12 -2.048 -4.319 -11.412 1.00 0.00 C ATOM 0 HA PRO A 12 -1.070 -4.739 -8.232 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.153 -6.379 -9.048 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.414 -4.696 -8.633 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.468 -5.974 -11.331 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.150 -4.436 -10.839 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.662 -4.854 -12.279 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.322 -3.320 -11.750 1.00 0.00 H new ATOM 168 N LYS A 13 -0.164 -7.000 -8.202 1.00 0.00 N ATOM 169 CA LYS A 13 0.602 -8.277 -8.216 1.00 0.00 C ATOM 170 C LYS A 13 -0.305 -9.433 -7.782 1.00 0.00 C ATOM 171 O LYS A 13 -1.146 -9.264 -6.921 1.00 0.00 O ATOM 172 CB LYS A 13 1.766 -8.161 -7.233 1.00 0.00 C ATOM 173 CG LYS A 13 3.092 -8.254 -7.984 1.00 0.00 C ATOM 174 CD LYS A 13 4.172 -8.785 -7.040 1.00 0.00 C ATOM 175 CE LYS A 13 5.543 -8.293 -7.505 1.00 0.00 C ATOM 176 NZ LYS A 13 6.469 -9.453 -7.631 1.00 0.00 N ATOM 0 H LYS A 13 -0.306 -6.595 -7.277 1.00 0.00 H new ATOM 0 HA LYS A 13 0.973 -8.469 -9.223 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.707 -7.214 -6.697 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.704 -8.954 -6.487 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.990 -8.914 -8.846 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.376 -7.273 -8.366 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.979 -8.447 -6.022 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.151 -9.875 -7.023 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.452 -7.781 -8.463 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.943 -7.570 -6.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.402 -9.120 -7.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.564 -9.923 -6.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.089 -10.127 -8.326 1.00 0.00 H new ATOM 190 N PRO A 14 -0.102 -10.579 -8.386 1.00 0.00 N ATOM 191 CA PRO A 14 -0.884 -11.794 -8.077 1.00 0.00 C ATOM 192 C PRO A 14 -0.355 -12.461 -6.804 1.00 0.00 C ATOM 193 O PRO A 14 -0.669 -13.596 -6.506 1.00 0.00 O ATOM 194 CB PRO A 14 -0.652 -12.687 -9.296 1.00 0.00 C ATOM 195 CG PRO A 14 0.667 -12.204 -9.945 1.00 0.00 C ATOM 196 CD PRO A 14 0.909 -10.768 -9.451 1.00 0.00 C ATOM 0 HA PRO A 14 -1.940 -11.591 -7.897 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.580 -13.734 -9.002 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.482 -12.609 -9.998 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.496 -12.854 -9.664 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.595 -12.231 -11.032 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.921 -10.644 -9.067 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.782 -10.043 -10.255 1.00 0.00 H new ATOM 204 N ALA A 15 0.445 -11.759 -6.056 1.00 0.00 N ATOM 205 CA ALA A 15 1.003 -12.333 -4.799 1.00 0.00 C ATOM 206 C ALA A 15 1.459 -11.191 -3.888 1.00 0.00 C ATOM 207 O ALA A 15 1.898 -10.157 -4.349 1.00 0.00 O ATOM 208 CB ALA A 15 2.199 -13.230 -5.132 1.00 0.00 C ATOM 0 H ALA A 15 0.740 -10.804 -6.261 1.00 0.00 H new ATOM 0 HA ALA A 15 0.239 -12.925 -4.294 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.607 -13.649 -4.212 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.876 -14.039 -5.788 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.967 -12.641 -5.634 1.00 0.00 H new ATOM 214 N CYS A 16 1.357 -11.366 -2.599 1.00 0.00 N ATOM 215 CA CYS A 16 1.781 -10.282 -1.669 1.00 0.00 C ATOM 216 C CYS A 16 2.950 -10.767 -0.811 1.00 0.00 C ATOM 217 O CYS A 16 2.927 -11.855 -0.268 1.00 0.00 O ATOM 218 CB CYS A 16 0.609 -9.895 -0.765 1.00 0.00 C ATOM 219 SG CYS A 16 -0.698 -9.149 -1.767 1.00 0.00 S ATOM 0 H CYS A 16 1.000 -12.210 -2.151 1.00 0.00 H new ATOM 0 HA CYS A 16 2.095 -9.413 -2.248 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.228 -10.775 -0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.941 -9.194 0.000 1.00 0.00 H new ATOM 224 N THR A 17 3.972 -9.966 -0.680 1.00 0.00 N ATOM 225 CA THR A 17 5.138 -10.378 0.148 1.00 0.00 C ATOM 226 C THR A 17 4.644 -10.776 1.540 1.00 0.00 C ATOM 227 O THR A 17 3.456 -10.861 1.782 1.00 0.00 O ATOM 228 CB THR A 17 6.119 -9.208 0.266 1.00 0.00 C ATOM 229 OG1 THR A 17 5.394 -8.001 0.455 1.00 0.00 O ATOM 230 CG2 THR A 17 6.954 -9.110 -1.012 1.00 0.00 C ATOM 0 H THR A 17 4.049 -9.045 -1.111 1.00 0.00 H new ATOM 0 HA THR A 17 5.643 -11.224 -0.319 1.00 0.00 H new ATOM 0 HB THR A 17 6.780 -9.371 1.117 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.021 -7.252 0.532 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.652 -8.277 -0.928 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.510 -10.036 -1.155 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.296 -8.946 -1.865 1.00 0.00 H new ATOM 238 N LEU A 18 5.537 -11.021 2.458 1.00 0.00 N ATOM 239 CA LEU A 18 5.096 -11.408 3.826 1.00 0.00 C ATOM 240 C LEU A 18 5.490 -10.317 4.823 1.00 0.00 C ATOM 241 O LEU A 18 4.874 -10.166 5.859 1.00 0.00 O ATOM 242 CB LEU A 18 5.746 -12.734 4.228 1.00 0.00 C ATOM 243 CG LEU A 18 7.267 -12.615 4.115 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.924 -13.327 5.299 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.731 -13.267 2.810 1.00 0.00 C ATOM 0 H LEU A 18 6.547 -10.970 2.321 1.00 0.00 H new ATOM 0 HA LEU A 18 4.012 -11.526 3.831 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.466 -12.993 5.249 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.385 -13.537 3.585 1.00 0.00 H new ATOM 0 HG LEU A 18 7.551 -11.563 4.120 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.008 -13.242 5.219 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.592 -12.867 6.230 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.641 -14.380 5.293 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.815 -13.184 2.727 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.447 -14.319 2.808 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.262 -12.763 1.965 1.00 0.00 H new ATOM 257 N GLU A 19 6.506 -9.552 4.517 1.00 0.00 N ATOM 258 CA GLU A 19 6.921 -8.467 5.452 1.00 0.00 C ATOM 259 C GLU A 19 5.667 -7.742 5.941 1.00 0.00 C ATOM 260 O GLU A 19 4.760 -7.480 5.177 1.00 0.00 O ATOM 261 CB GLU A 19 7.833 -7.478 4.721 1.00 0.00 C ATOM 262 CG GLU A 19 9.139 -8.174 4.332 1.00 0.00 C ATOM 263 CD GLU A 19 9.282 -8.179 2.809 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.799 -7.209 2.279 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.874 -9.152 2.198 1.00 0.00 O ATOM 0 H GLU A 19 7.062 -9.632 3.666 1.00 0.00 H new ATOM 0 HA GLU A 19 7.463 -8.890 6.298 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.333 -7.097 3.830 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.043 -6.620 5.360 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.986 -7.660 4.786 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.146 -9.196 4.712 1.00 0.00 H new ATOM 272 N TYR A 20 5.590 -7.430 7.204 1.00 0.00 N ATOM 273 CA TYR A 20 4.371 -6.744 7.713 1.00 0.00 C ATOM 274 C TYR A 20 4.577 -5.229 7.727 1.00 0.00 C ATOM 275 O TYR A 20 4.850 -4.637 8.752 1.00 0.00 O ATOM 276 CB TYR A 20 4.051 -7.232 9.126 1.00 0.00 C ATOM 277 CG TYR A 20 2.700 -6.700 9.543 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.629 -6.713 8.638 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.517 -6.193 10.834 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.377 -6.218 9.024 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.265 -5.697 11.222 1.00 0.00 C ATOM 282 CZ TYR A 20 0.196 -5.710 10.317 1.00 0.00 C ATOM 283 OH TYR A 20 -1.036 -5.222 10.699 1.00 0.00 O ATOM 0 H TYR A 20 6.311 -7.618 7.900 1.00 0.00 H new ATOM 0 HA TYR A 20 3.538 -6.980 7.051 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.051 -8.322 9.156 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.819 -6.894 9.822 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.770 -7.105 7.642 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.341 -6.184 11.532 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.447 -6.228 8.326 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.124 -5.305 12.218 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.991 -4.909 11.627 1.00 0.00 H new ATOM 293 N ARG A 21 4.420 -4.597 6.598 1.00 0.00 N ATOM 294 CA ARG A 21 4.573 -3.118 6.537 1.00 0.00 C ATOM 295 C ARG A 21 3.193 -2.514 6.263 1.00 0.00 C ATOM 296 O ARG A 21 2.862 -2.222 5.133 1.00 0.00 O ATOM 297 CB ARG A 21 5.536 -2.741 5.410 1.00 0.00 C ATOM 298 CG ARG A 21 6.629 -3.806 5.297 1.00 0.00 C ATOM 299 CD ARG A 21 7.609 -3.418 4.190 1.00 0.00 C ATOM 300 NE ARG A 21 8.880 -4.174 4.364 1.00 0.00 N ATOM 301 CZ ARG A 21 10.009 -3.650 3.972 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.013 -2.725 3.052 1.00 0.00 N ATOM 303 NH2 ARG A 21 11.132 -4.052 4.500 1.00 0.00 N ATOM 0 H ARG A 21 4.191 -5.044 5.710 1.00 0.00 H new ATOM 0 HA ARG A 21 4.975 -2.739 7.476 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.995 -2.658 4.467 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.982 -1.766 5.609 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.156 -3.903 6.246 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.184 -4.777 5.079 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.175 -3.635 3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.804 -2.346 4.222 1.00 0.00 H new ATOM 0 HE ARG A 21 8.868 -5.101 4.789 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.134 -2.412 2.640 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.895 -2.315 2.745 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.127 -4.776 5.219 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.015 -3.643 4.194 1.00 0.00 H new ATOM 317 N PRO A 22 2.425 -2.361 7.310 1.00 0.00 N ATOM 318 CA PRO A 22 1.054 -1.826 7.218 1.00 0.00 C ATOM 319 C PRO A 22 1.040 -0.374 6.768 1.00 0.00 C ATOM 320 O PRO A 22 1.583 0.485 7.421 1.00 0.00 O ATOM 321 CB PRO A 22 0.507 -1.976 8.645 1.00 0.00 C ATOM 322 CG PRO A 22 1.736 -2.106 9.568 1.00 0.00 C ATOM 323 CD PRO A 22 2.868 -2.665 8.688 1.00 0.00 C ATOM 0 HA PRO A 22 0.453 -2.353 6.477 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.098 -1.113 8.922 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.134 -2.854 8.725 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.011 -1.140 9.991 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.527 -2.772 10.405 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.823 -2.191 8.915 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.000 -3.736 8.839 1.00 0.00 H new ATOM 331 N LEU A 23 0.412 -0.090 5.657 1.00 0.00 N ATOM 332 CA LEU A 23 0.356 1.315 5.186 1.00 0.00 C ATOM 333 C LEU A 23 -1.083 1.802 5.313 1.00 0.00 C ATOM 334 O LEU A 23 -1.984 1.237 4.725 1.00 0.00 O ATOM 335 CB LEU A 23 0.788 1.372 3.722 1.00 0.00 C ATOM 336 CG LEU A 23 1.984 0.445 3.509 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.937 -0.125 2.096 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.275 1.237 3.701 1.00 0.00 C ATOM 0 H LEU A 23 -0.061 -0.770 5.062 1.00 0.00 H new ATOM 0 HA LEU A 23 1.020 1.944 5.780 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.037 1.073 3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.053 2.394 3.449 1.00 0.00 H new ATOM 0 HG LEU A 23 1.949 -0.373 4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.789 -0.787 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.013 -0.687 1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.975 0.690 1.373 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.131 0.579 3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.312 2.053 2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.305 1.645 4.711 1.00 0.00 H new ATOM 350 N CYS A 24 -1.327 2.841 6.064 1.00 0.00 N ATOM 351 CA CYS A 24 -2.738 3.310 6.175 1.00 0.00 C ATOM 352 C CYS A 24 -3.060 4.119 4.927 1.00 0.00 C ATOM 353 O CYS A 24 -2.194 4.718 4.327 1.00 0.00 O ATOM 354 CB CYS A 24 -2.949 4.170 7.429 1.00 0.00 C ATOM 355 SG CYS A 24 -4.716 4.500 7.640 1.00 0.00 S ATOM 0 H CYS A 24 -0.634 3.372 6.591 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.400 2.448 6.261 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.556 3.656 8.306 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.401 5.108 7.337 1.00 0.00 H new ATOM 360 N GLY A 25 -4.289 4.126 4.510 1.00 0.00 N ATOM 361 CA GLY A 25 -4.637 4.885 3.283 1.00 0.00 C ATOM 362 C GLY A 25 -4.977 6.323 3.636 1.00 0.00 C ATOM 363 O GLY A 25 -5.010 6.695 4.792 1.00 0.00 O ATOM 0 H GLY A 25 -5.065 3.642 4.962 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.802 4.862 2.583 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.484 4.415 2.784 1.00 0.00 H new ATOM 367 N SER A 26 -5.232 7.145 2.655 1.00 0.00 N ATOM 368 CA SER A 26 -5.566 8.561 2.972 1.00 0.00 C ATOM 369 C SER A 26 -7.042 8.663 3.355 1.00 0.00 C ATOM 370 O SER A 26 -7.575 9.740 3.526 1.00 0.00 O ATOM 371 CB SER A 26 -5.283 9.443 1.755 1.00 0.00 C ATOM 372 OG SER A 26 -5.114 10.788 2.182 1.00 0.00 O ATOM 0 H SER A 26 -5.224 6.903 1.664 1.00 0.00 H new ATOM 0 HA SER A 26 -4.953 8.900 3.807 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.387 9.097 1.241 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.105 9.376 1.043 1.00 0.00 H new ATOM 0 HG SER A 26 -5.818 11.019 2.823 1.00 0.00 H new ATOM 378 N ASP A 27 -7.704 7.549 3.498 1.00 0.00 N ATOM 379 CA ASP A 27 -9.140 7.580 3.877 1.00 0.00 C ATOM 380 C ASP A 27 -9.291 7.049 5.303 1.00 0.00 C ATOM 381 O ASP A 27 -10.131 7.510 6.046 1.00 0.00 O ATOM 382 CB ASP A 27 -9.937 6.696 2.916 1.00 0.00 C ATOM 383 CG ASP A 27 -9.266 5.326 2.807 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.527 4.490 3.656 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.499 5.136 1.877 1.00 0.00 O ATOM 0 H ASP A 27 -7.310 6.617 3.368 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.515 8.602 3.824 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.961 6.584 3.273 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.991 7.165 1.934 1.00 0.00 H new ATOM 390 N ASN A 28 -8.467 6.086 5.663 1.00 0.00 N ATOM 391 CA ASN A 28 -8.487 5.457 7.034 1.00 0.00 C ATOM 392 C ASN A 28 -8.571 3.937 6.878 1.00 0.00 C ATOM 393 O ASN A 28 -9.355 3.282 7.536 1.00 0.00 O ATOM 394 CB ASN A 28 -9.686 5.913 7.877 1.00 0.00 C ATOM 395 CG ASN A 28 -10.988 5.428 7.232 1.00 0.00 C ATOM 396 OD1 ASN A 28 -11.107 5.392 6.024 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.976 5.048 7.995 1.00 0.00 N ATOM 0 H ASN A 28 -7.757 5.696 5.043 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.575 5.766 7.545 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.602 5.518 8.889 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.693 7.000 7.959 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.847 4.721 7.577 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.877 5.078 9.010 1.00 0.00 H new ATOM 404 N LYS A 29 -7.784 3.370 6.006 1.00 0.00 N ATOM 405 CA LYS A 29 -7.839 1.892 5.810 1.00 0.00 C ATOM 406 C LYS A 29 -6.441 1.294 5.975 1.00 0.00 C ATOM 407 O LYS A 29 -5.521 1.633 5.259 1.00 0.00 O ATOM 408 CB LYS A 29 -8.361 1.593 4.404 1.00 0.00 C ATOM 409 CG LYS A 29 -9.456 0.527 4.482 1.00 0.00 C ATOM 410 CD LYS A 29 -8.885 -0.743 5.112 1.00 0.00 C ATOM 411 CE LYS A 29 -9.586 -1.011 6.444 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.431 -2.449 6.805 1.00 0.00 N ATOM 0 H LYS A 29 -7.108 3.863 5.423 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.504 1.451 6.552 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.755 2.502 3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.546 1.247 3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.295 0.894 5.074 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.840 0.311 3.485 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.023 -1.589 4.439 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.812 -0.633 5.269 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.160 -0.381 7.225 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.643 -0.755 6.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.907 -2.633 7.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.857 -3.041 6.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.420 -2.678 6.893 1.00 0.00 H new ATOM 426 N THR A 30 -6.271 0.400 6.913 1.00 0.00 N ATOM 427 CA THR A 30 -4.929 -0.215 7.115 1.00 0.00 C ATOM 428 C THR A 30 -4.745 -1.390 6.157 1.00 0.00 C ATOM 429 O THR A 30 -5.559 -2.290 6.098 1.00 0.00 O ATOM 430 CB THR A 30 -4.802 -0.734 8.548 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.892 0.354 9.455 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.450 -1.438 8.713 1.00 0.00 C ATOM 0 H THR A 30 -7.001 0.071 7.545 1.00 0.00 H new ATOM 0 HA THR A 30 -4.169 0.543 6.925 1.00 0.00 H new ATOM 0 HB THR A 30 -5.605 -1.441 8.756 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.163 1.162 8.971 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.355 -1.810 9.733 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.387 -2.273 8.015 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.645 -0.732 8.508 1.00 0.00 H new ATOM 440 N TYR A 31 -3.670 -1.400 5.424 1.00 0.00 N ATOM 441 CA TYR A 31 -3.415 -2.528 4.491 1.00 0.00 C ATOM 442 C TYR A 31 -2.258 -3.351 5.058 1.00 0.00 C ATOM 443 O TYR A 31 -1.224 -2.817 5.407 1.00 0.00 O ATOM 444 CB TYR A 31 -3.077 -1.975 3.108 1.00 0.00 C ATOM 445 CG TYR A 31 -4.365 -1.596 2.411 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.904 -0.314 2.579 1.00 0.00 C ATOM 447 CD2 TYR A 31 -5.025 -2.530 1.603 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.099 0.034 1.938 1.00 0.00 C ATOM 449 CE2 TYR A 31 -6.220 -2.182 0.961 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.757 -0.900 1.128 1.00 0.00 C ATOM 451 OH TYR A 31 -7.935 -0.557 0.497 1.00 0.00 O ATOM 0 H TYR A 31 -2.955 -0.673 5.431 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.295 -3.164 4.389 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.425 -1.106 3.197 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.536 -2.720 2.525 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.397 0.407 3.204 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.612 -3.520 1.475 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.513 1.023 2.068 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.727 -2.903 0.337 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.260 -1.319 -0.027 1.00 0.00 H new ATOM 461 N GLY A 32 -2.451 -4.638 5.195 1.00 0.00 N ATOM 462 CA GLY A 32 -1.396 -5.508 5.790 1.00 0.00 C ATOM 463 C GLY A 32 -0.003 -5.045 5.374 1.00 0.00 C ATOM 464 O GLY A 32 0.826 -4.736 6.208 1.00 0.00 O ATOM 0 H GLY A 32 -3.302 -5.126 4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.478 -5.493 6.877 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.549 -6.540 5.473 1.00 0.00 H new ATOM 468 N ASN A 33 0.277 -4.993 4.103 1.00 0.00 N ATOM 469 CA ASN A 33 1.635 -4.546 3.685 1.00 0.00 C ATOM 470 C ASN A 33 1.570 -3.784 2.368 1.00 0.00 C ATOM 471 O ASN A 33 0.527 -3.351 1.935 1.00 0.00 O ATOM 472 CB ASN A 33 2.567 -5.752 3.538 1.00 0.00 C ATOM 473 CG ASN A 33 1.975 -6.762 2.559 1.00 0.00 C ATOM 474 OD1 ASN A 33 0.900 -6.559 2.033 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.641 -7.851 2.291 1.00 0.00 N ATOM 0 H ASN A 33 -0.362 -5.236 3.346 1.00 0.00 H new ATOM 0 HA ASN A 33 2.026 -3.881 4.455 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.545 -5.424 3.186 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.720 -6.223 4.509 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.259 -8.535 1.638 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.544 -8.019 2.735 1.00 0.00 H new ATOM 482 N LYS A 34 2.698 -3.602 1.752 1.00 0.00 N ATOM 483 CA LYS A 34 2.775 -2.856 0.480 1.00 0.00 C ATOM 484 C LYS A 34 1.938 -3.522 -0.619 1.00 0.00 C ATOM 485 O LYS A 34 1.363 -2.850 -1.446 1.00 0.00 O ATOM 486 CB LYS A 34 4.237 -2.841 0.061 1.00 0.00 C ATOM 487 CG LYS A 34 4.637 -4.234 -0.431 1.00 0.00 C ATOM 488 CD LYS A 34 6.148 -4.282 -0.661 1.00 0.00 C ATOM 489 CE LYS A 34 6.451 -5.181 -1.859 1.00 0.00 C ATOM 490 NZ LYS A 34 7.902 -5.096 -2.186 1.00 0.00 N ATOM 0 H LYS A 34 3.595 -3.951 2.091 1.00 0.00 H new ATOM 0 HA LYS A 34 2.382 -1.849 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.393 -2.105 -0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.865 -2.545 0.901 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.346 -4.987 0.302 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.110 -4.469 -1.356 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.532 -3.278 -0.840 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.650 -4.661 0.229 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.178 -6.212 -1.633 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.855 -4.874 -2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.111 -5.707 -3.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.148 -4.113 -2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.461 -5.409 -1.367 1.00 0.00 H new ATOM 504 N CYS A 35 1.883 -4.824 -0.665 1.00 0.00 N ATOM 505 CA CYS A 35 1.096 -5.483 -1.743 1.00 0.00 C ATOM 506 C CYS A 35 -0.400 -5.273 -1.504 1.00 0.00 C ATOM 507 O CYS A 35 -1.173 -5.160 -2.433 1.00 0.00 O ATOM 508 CB CYS A 35 1.405 -6.981 -1.767 1.00 0.00 C ATOM 509 SG CYS A 35 0.278 -7.807 -2.917 1.00 0.00 S ATOM 0 H CYS A 35 2.344 -5.455 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 35 1.370 -5.041 -2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.439 -7.146 -2.072 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.296 -7.402 -0.768 1.00 0.00 H new ATOM 514 N ASN A 36 -0.819 -5.218 -0.271 1.00 0.00 N ATOM 515 CA ASN A 36 -2.268 -5.013 0.005 1.00 0.00 C ATOM 516 C ASN A 36 -2.603 -3.526 -0.128 1.00 0.00 C ATOM 517 O ASN A 36 -3.702 -3.154 -0.488 1.00 0.00 O ATOM 518 CB ASN A 36 -2.592 -5.480 1.426 1.00 0.00 C ATOM 519 CG ASN A 36 -2.858 -6.984 1.416 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.977 -7.417 1.225 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.866 -7.805 1.612 1.00 0.00 N ATOM 0 H ASN A 36 -0.225 -5.306 0.553 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.858 -5.588 -0.709 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.762 -5.251 2.094 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.464 -4.948 1.806 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.028 -8.812 1.605 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.927 -7.441 1.772 1.00 0.00 H new ATOM 528 N PHE A 37 -1.658 -2.676 0.160 1.00 0.00 N ATOM 529 CA PHE A 37 -1.907 -1.211 0.060 1.00 0.00 C ATOM 530 C PHE A 37 -1.897 -0.788 -1.381 1.00 0.00 C ATOM 531 O PHE A 37 -2.646 0.068 -1.816 1.00 0.00 O ATOM 532 CB PHE A 37 -0.801 -0.445 0.776 1.00 0.00 C ATOM 533 CG PHE A 37 -1.209 0.989 0.834 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.309 1.396 1.576 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.501 1.896 0.061 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.709 2.738 1.543 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.879 3.236 0.026 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.991 3.663 0.764 1.00 0.00 C ATOM 0 H PHE A 37 -0.719 -2.934 0.462 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.874 -0.997 0.514 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.650 -0.841 1.780 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.145 -0.553 0.245 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.854 0.682 2.176 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.348 1.562 -0.517 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.567 3.062 2.114 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.318 3.943 -0.567 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.296 4.699 0.735 1.00 0.00 H new ATOM 548 N CYS A 38 -1.034 -1.373 -2.117 1.00 0.00 N ATOM 549 CA CYS A 38 -0.935 -1.001 -3.550 1.00 0.00 C ATOM 550 C CYS A 38 -2.052 -1.686 -4.323 1.00 0.00 C ATOM 551 O CYS A 38 -2.798 -1.040 -5.014 1.00 0.00 O ATOM 552 CB CYS A 38 0.420 -1.384 -4.142 1.00 0.00 C ATOM 553 SG CYS A 38 0.497 -0.736 -5.822 1.00 0.00 S ATOM 0 H CYS A 38 -0.385 -2.095 -1.803 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.033 0.082 -3.630 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.229 -0.974 -3.538 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.542 -2.467 -4.145 1.00 0.00 H new ATOM 558 N ASN A 39 -2.190 -2.983 -4.201 1.00 0.00 N ATOM 559 CA ASN A 39 -3.292 -3.685 -4.931 1.00 0.00 C ATOM 560 C ASN A 39 -4.548 -2.816 -4.865 1.00 0.00 C ATOM 561 O ASN A 39 -5.375 -2.826 -5.756 1.00 0.00 O ATOM 562 CB ASN A 39 -3.569 -5.038 -4.273 1.00 0.00 C ATOM 563 CG ASN A 39 -2.498 -6.041 -4.699 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.650 -5.733 -5.511 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.501 -7.239 -4.181 1.00 0.00 N ATOM 0 H ASN A 39 -1.593 -3.583 -3.632 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.004 -3.850 -5.969 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.573 -4.933 -3.188 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.556 -5.399 -4.562 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.791 -7.916 -4.459 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.214 -7.498 -3.499 1.00 0.00 H new ATOM 572 N ALA A 40 -4.674 -2.041 -3.823 1.00 0.00 N ATOM 573 CA ALA A 40 -5.845 -1.139 -3.701 1.00 0.00 C ATOM 574 C ALA A 40 -5.617 0.067 -4.614 1.00 0.00 C ATOM 575 O ALA A 40 -6.455 0.420 -5.420 1.00 0.00 O ATOM 576 CB ALA A 40 -5.973 -0.668 -2.250 1.00 0.00 C ATOM 0 H ALA A 40 -4.011 -1.996 -3.049 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.758 -1.660 -3.988 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.833 -0.005 -2.157 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.108 -1.531 -1.598 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.069 -0.133 -1.960 1.00 0.00 H new ATOM 582 N VAL A 41 -4.474 0.694 -4.500 1.00 0.00 N ATOM 583 CA VAL A 41 -4.172 1.869 -5.369 1.00 0.00 C ATOM 584 C VAL A 41 -4.420 1.483 -6.831 1.00 0.00 C ATOM 585 O VAL A 41 -5.112 2.165 -7.560 1.00 0.00 O ATOM 586 CB VAL A 41 -2.701 2.260 -5.193 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.389 3.497 -6.040 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.424 2.565 -3.718 1.00 0.00 C ATOM 0 H VAL A 41 -3.737 0.442 -3.842 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.810 2.709 -5.094 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.069 1.434 -5.517 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.342 3.771 -5.912 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.580 3.277 -7.090 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.023 4.325 -5.722 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.377 2.843 -3.594 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.059 3.388 -3.391 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.638 1.681 -3.117 1.00 0.00 H new ATOM 598 N VAL A 42 -3.849 0.391 -7.254 1.00 0.00 N ATOM 599 CA VAL A 42 -4.026 -0.075 -8.654 1.00 0.00 C ATOM 600 C VAL A 42 -5.506 -0.367 -8.919 1.00 0.00 C ATOM 601 O VAL A 42 -6.028 -0.057 -9.971 1.00 0.00 O ATOM 602 CB VAL A 42 -3.207 -1.357 -8.852 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.721 -1.050 -8.674 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.623 -2.402 -7.815 1.00 0.00 C ATOM 0 H VAL A 42 -3.257 -0.207 -6.678 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.687 0.696 -9.346 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.388 -1.741 -9.856 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.142 -1.962 -8.815 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.412 -0.307 -9.409 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.547 -0.662 -7.670 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.039 -3.311 -7.960 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.445 -2.011 -6.813 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.683 -2.629 -7.932 1.00 0.00 H new ATOM 614 N GLU A 43 -6.188 -0.961 -7.976 1.00 0.00 N ATOM 615 CA GLU A 43 -7.632 -1.264 -8.185 1.00 0.00 C ATOM 616 C GLU A 43 -8.471 -0.104 -7.652 1.00 0.00 C ATOM 617 O GLU A 43 -9.655 -0.236 -7.415 1.00 0.00 O ATOM 618 CB GLU A 43 -8.009 -2.555 -7.451 1.00 0.00 C ATOM 619 CG GLU A 43 -9.094 -3.293 -8.236 1.00 0.00 C ATOM 620 CD GLU A 43 -9.310 -4.680 -7.629 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.877 -4.752 -6.550 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.905 -5.648 -8.252 1.00 0.00 O ATOM 0 H GLU A 43 -5.809 -1.248 -7.074 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.823 -1.396 -9.250 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.131 -3.191 -7.339 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.366 -2.324 -6.447 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.024 -2.725 -8.212 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.802 -3.384 -9.282 1.00 0.00 H new ATOM 629 N SER A 44 -7.863 1.032 -7.451 1.00 0.00 N ATOM 630 CA SER A 44 -8.623 2.200 -6.922 1.00 0.00 C ATOM 631 C SER A 44 -8.317 3.442 -7.763 1.00 0.00 C ATOM 632 O SER A 44 -8.803 4.522 -7.489 1.00 0.00 O ATOM 633 CB SER A 44 -8.215 2.455 -5.469 1.00 0.00 C ATOM 634 OG SER A 44 -6.870 2.915 -5.433 1.00 0.00 O ATOM 0 H SER A 44 -6.873 1.203 -7.630 1.00 0.00 H new ATOM 0 HA SER A 44 -9.691 1.987 -6.971 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.877 3.194 -5.018 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.314 1.540 -4.885 1.00 0.00 H new ATOM 0 HG SER A 44 -6.840 3.806 -5.026 1.00 0.00 H new ATOM 640 N ASN A 45 -7.514 3.303 -8.782 1.00 0.00 N ATOM 641 CA ASN A 45 -7.182 4.481 -9.629 1.00 0.00 C ATOM 642 C ASN A 45 -6.265 5.423 -8.844 1.00 0.00 C ATOM 643 O ASN A 45 -5.989 6.531 -9.261 1.00 0.00 O ATOM 644 CB ASN A 45 -8.468 5.220 -10.009 1.00 0.00 C ATOM 645 CG ASN A 45 -8.432 5.577 -11.497 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.473 6.148 -11.974 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.447 5.261 -12.255 1.00 0.00 N ATOM 0 H ASN A 45 -7.075 2.426 -9.063 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.677 4.148 -10.536 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.335 4.596 -9.795 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.571 6.125 -9.410 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.434 5.494 -13.248 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.253 4.781 -11.854 1.00 0.00 H new ATOM 654 N GLY A 46 -5.789 4.988 -7.707 1.00 0.00 N ATOM 655 CA GLY A 46 -4.888 5.849 -6.890 1.00 0.00 C ATOM 656 C GLY A 46 -5.716 6.792 -6.016 1.00 0.00 C ATOM 657 O GLY A 46 -5.203 7.738 -5.452 1.00 0.00 O ATOM 0 H GLY A 46 -5.987 4.070 -7.309 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.248 5.228 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.233 6.426 -7.543 1.00 0.00 H new ATOM 661 N THR A 47 -6.988 6.537 -5.883 1.00 0.00 N ATOM 662 CA THR A 47 -7.835 7.416 -5.028 1.00 0.00 C ATOM 663 C THR A 47 -7.663 7.004 -3.563 1.00 0.00 C ATOM 664 O THR A 47 -8.313 7.523 -2.678 1.00 0.00 O ATOM 665 CB THR A 47 -9.302 7.263 -5.433 1.00 0.00 C ATOM 666 OG1 THR A 47 -10.098 8.166 -4.678 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.758 5.828 -5.164 1.00 0.00 C ATOM 0 H THR A 47 -7.477 5.760 -6.328 1.00 0.00 H new ATOM 0 HA THR A 47 -7.533 8.456 -5.156 1.00 0.00 H new ATOM 0 HB THR A 47 -9.412 7.484 -6.495 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.735 8.242 -3.771 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.803 5.718 -5.452 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.147 5.137 -5.745 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.649 5.605 -4.103 1.00 0.00 H new ATOM 675 N LEU A 48 -6.785 6.071 -3.308 1.00 0.00 N ATOM 676 CA LEU A 48 -6.551 5.610 -1.914 1.00 0.00 C ATOM 677 C LEU A 48 -5.468 6.489 -1.280 1.00 0.00 C ATOM 678 O LEU A 48 -5.668 7.119 -0.263 1.00 0.00 O ATOM 679 CB LEU A 48 -6.113 4.128 -1.974 1.00 0.00 C ATOM 680 CG LEU A 48 -4.953 3.842 -1.011 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.368 4.177 0.417 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.581 2.363 -1.090 1.00 0.00 C ATOM 0 H LEU A 48 -6.216 5.606 -4.015 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.452 5.691 -1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.959 3.488 -1.725 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.812 3.878 -2.991 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.097 4.456 -1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.539 3.971 1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.635 5.232 0.480 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.227 3.568 0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.757 2.158 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.443 1.756 -0.812 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.278 2.118 -2.108 1.00 0.00 H new ATOM 694 N THR A 49 -4.329 6.514 -1.892 1.00 0.00 N ATOM 695 CA THR A 49 -3.185 7.311 -1.398 1.00 0.00 C ATOM 696 C THR A 49 -2.847 6.869 0.017 1.00 0.00 C ATOM 697 O THR A 49 -3.655 6.288 0.697 1.00 0.00 O ATOM 698 CB THR A 49 -3.536 8.799 -1.432 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.946 8.967 -1.443 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.942 9.437 -2.690 1.00 0.00 C ATOM 0 H THR A 49 -4.136 5.994 -2.748 1.00 0.00 H new ATOM 0 HA THR A 49 -2.317 7.151 -2.037 1.00 0.00 H new ATOM 0 HB THR A 49 -3.124 9.280 -0.545 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.326 8.598 -0.618 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.193 10.498 -2.713 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.858 9.321 -2.680 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.351 8.948 -3.574 1.00 0.00 H new ATOM 708 N LEU A 50 -1.648 7.098 0.458 1.00 0.00 N ATOM 709 CA LEU A 50 -1.274 6.656 1.808 1.00 0.00 C ATOM 710 C LEU A 50 -1.321 7.844 2.769 1.00 0.00 C ATOM 711 O LEU A 50 -1.261 8.992 2.370 1.00 0.00 O ATOM 712 CB LEU A 50 0.126 6.049 1.715 1.00 0.00 C ATOM 713 CG LEU A 50 0.844 6.103 3.056 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.375 4.932 3.903 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.347 5.996 2.810 1.00 0.00 C ATOM 0 H LEU A 50 -0.913 7.574 -0.065 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.967 5.908 2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.054 5.014 1.380 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.708 6.586 0.967 1.00 0.00 H new ATOM 0 HG LEU A 50 0.626 7.038 3.573 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.880 4.956 4.868 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.702 5.002 4.055 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.610 3.997 3.394 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.875 6.033 3.763 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.568 5.053 2.310 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.673 6.825 2.182 1.00 0.00 H new ATOM 727 N SER A 51 -1.441 7.566 4.034 1.00 0.00 N ATOM 728 CA SER A 51 -1.511 8.608 5.048 1.00 0.00 C ATOM 729 C SER A 51 -0.175 8.646 5.774 1.00 0.00 C ATOM 730 O SER A 51 0.409 9.681 6.025 1.00 0.00 O ATOM 731 CB SER A 51 -2.583 8.175 6.032 1.00 0.00 C ATOM 732 OG SER A 51 -2.142 7.066 6.762 1.00 0.00 O ATOM 0 H SER A 51 -1.494 6.617 4.404 1.00 0.00 H new ATOM 0 HA SER A 51 -1.732 9.585 4.619 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.820 8.996 6.709 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.500 7.928 5.498 1.00 0.00 H new ATOM 0 HG SER A 51 -1.604 7.368 7.524 1.00 0.00 H new ATOM 738 N HIS A 52 0.280 7.485 6.112 1.00 0.00 N ATOM 739 CA HIS A 52 1.567 7.324 6.843 1.00 0.00 C ATOM 740 C HIS A 52 2.006 5.861 6.738 1.00 0.00 C ATOM 741 O HIS A 52 1.192 4.971 6.532 1.00 0.00 O ATOM 742 CB HIS A 52 1.354 7.663 8.317 1.00 0.00 C ATOM 743 CG HIS A 52 0.363 6.686 8.886 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.577 5.890 8.283 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 0.258 6.426 10.242 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -1.252 5.148 9.238 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -0.715 5.507 10.398 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.198 6.607 5.908 1.00 0.00 H new ATOM 0 HA HIS A 52 2.323 7.983 6.416 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.297 7.607 8.860 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.985 8.683 8.423 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -0.753 5.850 7.279 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.846 6.876 11.028 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.044 4.432 9.074 1.00 0.00 H new ATOM 755 N PHE A 53 3.275 5.596 6.892 1.00 0.00 N ATOM 756 CA PHE A 53 3.741 4.189 6.813 1.00 0.00 C ATOM 757 C PHE A 53 3.504 3.507 8.155 1.00 0.00 C ATOM 758 O PHE A 53 4.169 3.772 9.137 1.00 0.00 O ATOM 759 CB PHE A 53 5.223 4.146 6.472 1.00 0.00 C ATOM 760 CG PHE A 53 5.424 4.666 5.070 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.437 6.044 4.831 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.586 3.770 4.006 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.615 6.528 3.530 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.762 4.252 2.704 1.00 0.00 C ATOM 765 CZ PHE A 53 5.776 5.632 2.465 1.00 0.00 C ATOM 0 H PHE A 53 4.002 6.290 7.068 1.00 0.00 H new ATOM 0 HA PHE A 53 3.186 3.669 6.032 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.789 4.749 7.181 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.597 3.125 6.551 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.310 6.735 5.651 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.575 2.706 4.190 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.628 7.592 3.347 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.887 3.560 1.884 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.911 6.005 1.461 1.00 0.00 H new ATOM 775 N GLY A 54 2.544 2.639 8.192 1.00 0.00 N ATOM 776 CA GLY A 54 2.205 1.922 9.438 1.00 0.00 C ATOM 777 C GLY A 54 0.697 1.716 9.460 1.00 0.00 C ATOM 778 O GLY A 54 -0.004 2.083 8.538 1.00 0.00 O ATOM 0 H GLY A 54 1.966 2.391 7.389 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.722 0.963 9.480 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.525 2.495 10.308 1.00 0.00 H new ATOM 782 N LYS A 55 0.194 1.154 10.502 1.00 0.00 N ATOM 783 CA LYS A 55 -1.235 0.936 10.616 1.00 0.00 C ATOM 784 C LYS A 55 -1.897 2.264 11.009 1.00 0.00 C ATOM 785 O LYS A 55 -1.316 3.076 11.698 1.00 0.00 O ATOM 786 CB LYS A 55 -1.420 -0.095 11.716 1.00 0.00 C ATOM 787 CG LYS A 55 -2.835 -0.026 12.194 1.00 0.00 C ATOM 788 CD LYS A 55 -3.363 -1.428 12.495 1.00 0.00 C ATOM 789 CE LYS A 55 -3.330 -1.668 14.004 1.00 0.00 C ATOM 790 NZ LYS A 55 -4.697 -1.484 14.566 1.00 0.00 N ATOM 0 H LYS A 55 0.740 0.830 11.300 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.682 0.588 9.685 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.194 -1.094 11.342 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.732 0.100 12.538 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.893 0.592 13.090 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.459 0.450 11.437 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.381 -1.533 12.121 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.756 -2.175 11.983 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.971 -2.675 14.215 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.634 -0.976 14.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.675 -1.647 15.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.023 -0.515 14.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.349 -2.161 14.122 1.00 0.00 H new ATOM 804 N CYS A 56 -3.102 2.483 10.577 1.00 0.00 N ATOM 805 CA CYS A 56 -3.808 3.749 10.921 1.00 0.00 C ATOM 806 C CYS A 56 -3.738 3.977 12.433 1.00 0.00 C ATOM 807 O CYS A 56 -3.765 5.127 12.841 1.00 0.00 O ATOM 808 CB CYS A 56 -5.275 3.652 10.489 1.00 0.00 C ATOM 809 SG CYS A 56 -5.373 2.989 8.808 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.658 2.998 13.157 1.00 0.00 O ATOM 0 H CYS A 56 -3.635 1.836 9.996 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.331 4.581 10.404 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.825 3.009 11.176 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.742 4.636 10.530 1.00 0.00 H new