USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 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 133:sc= -8.28! USER MOD Set 1.2: A 52 HIS : no HE2:sc= -17.5! C(o=-26!,f=-17!) USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 33 ASN : amide:sc=-0.00754 K(o=0.38,f=-7.2!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.39 K(o=0.38,f=-0.37) USER MOD Set 3.1: A 11 TYR OH : rot 30:sc= -1.64! USER MOD Set 3.2: A 34 LYS NZ :NH3+ 157:sc= -0.08 (180deg=-0.847) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -48:sc= 0.459 USER MOD Single : A 13 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.618) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -42:sc= 0.455 USER MOD Single : A 28 ASN : amide:sc= -0.737 K(o=-0.74,f=-4.1!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 134:sc= -0.265 USER MOD Single : A 31 TYR OH : rot -150:sc= -5.26! USER MOD Single : A 39 ASN : amide:sc= -1.96 K(o=-2,f=-9.9!) USER MOD Single : A 44 SER OG : rot 60:sc= 0.92 USER MOD Single : A 45 ASN : amide:sc= -0.0483 X(o=-0.048,f=-0.24) USER MOD Single : A 47 THR OG1 : rot -2:sc= 0.752 USER MOD Single : A 49 THR OG1 : rot -81:sc= 0.738 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 6.057 7.708 0.385 1.00 0.00 N ATOM 59 CA SER A 5 5.137 7.140 -0.641 1.00 0.00 C ATOM 60 C SER A 5 5.700 5.810 -1.144 1.00 0.00 C ATOM 61 O SER A 5 6.877 5.688 -1.422 1.00 0.00 O ATOM 62 CB SER A 5 5.012 8.117 -1.810 1.00 0.00 C ATOM 63 OG SER A 5 3.647 8.466 -1.990 1.00 0.00 O ATOM 0 HA SER A 5 4.154 6.976 -0.200 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.605 9.011 -1.616 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.406 7.665 -2.720 1.00 0.00 H new ATOM 0 HG SER A 5 3.566 9.094 -2.738 1.00 0.00 H new ATOM 69 N VAL A 6 4.870 4.809 -1.265 1.00 0.00 N ATOM 70 CA VAL A 6 5.360 3.488 -1.751 1.00 0.00 C ATOM 71 C VAL A 6 5.274 3.443 -3.278 1.00 0.00 C ATOM 72 O VAL A 6 4.456 4.108 -3.883 1.00 0.00 O ATOM 73 CB VAL A 6 4.496 2.373 -1.159 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.270 1.053 -1.183 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.135 2.723 0.286 1.00 0.00 C ATOM 0 H VAL A 6 3.874 4.849 -1.048 1.00 0.00 H new ATOM 0 HA VAL A 6 6.395 3.348 -1.440 1.00 0.00 H new ATOM 0 HB VAL A 6 3.586 2.269 -1.750 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.652 0.261 -0.761 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.529 0.802 -2.212 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.181 1.155 -0.594 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.519 1.930 0.710 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.047 2.828 0.874 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.581 3.662 0.306 1.00 0.00 H new ATOM 85 N ASP A 7 6.111 2.665 -3.908 1.00 0.00 N ATOM 86 CA ASP A 7 6.076 2.581 -5.395 1.00 0.00 C ATOM 87 C ASP A 7 4.930 1.665 -5.829 1.00 0.00 C ATOM 88 O ASP A 7 4.613 0.695 -5.169 1.00 0.00 O ATOM 89 CB ASP A 7 7.401 2.014 -5.908 1.00 0.00 C ATOM 90 CG ASP A 7 7.552 2.336 -7.396 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.997 3.334 -7.825 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.220 1.579 -8.081 1.00 0.00 O ATOM 0 H ASP A 7 6.818 2.084 -3.457 1.00 0.00 H new ATOM 0 HA ASP A 7 5.923 3.578 -5.809 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.233 2.440 -5.347 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.431 0.935 -5.754 1.00 0.00 H new ATOM 97 N CYS A 8 4.308 1.960 -6.937 1.00 0.00 N ATOM 98 CA CYS A 8 3.187 1.103 -7.412 1.00 0.00 C ATOM 99 C CYS A 8 3.379 0.791 -8.899 1.00 0.00 C ATOM 100 O CYS A 8 2.426 0.633 -9.637 1.00 0.00 O ATOM 101 CB CYS A 8 1.861 1.839 -7.220 1.00 0.00 C ATOM 102 SG CYS A 8 1.186 1.438 -5.597 1.00 0.00 S ATOM 0 H CYS A 8 4.528 2.758 -7.534 1.00 0.00 H new ATOM 0 HA CYS A 8 3.175 0.175 -6.840 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.013 2.915 -7.308 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.156 1.552 -8.001 1.00 0.00 H new ATOM 107 N SER A 9 4.602 0.703 -9.347 1.00 0.00 N ATOM 108 CA SER A 9 4.844 0.405 -10.786 1.00 0.00 C ATOM 109 C SER A 9 4.892 -1.108 -10.994 1.00 0.00 C ATOM 110 O SER A 9 5.282 -1.592 -12.038 1.00 0.00 O ATOM 111 CB SER A 9 6.171 1.027 -11.223 1.00 0.00 C ATOM 112 OG SER A 9 6.279 0.957 -12.639 1.00 0.00 O ATOM 0 H SER A 9 5.441 0.824 -8.780 1.00 0.00 H new ATOM 0 HA SER A 9 4.035 0.826 -11.384 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.225 2.065 -10.893 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.004 0.500 -10.757 1.00 0.00 H new ATOM 0 HG SER A 9 6.061 0.050 -12.939 1.00 0.00 H new ATOM 118 N GLU A 10 4.490 -1.856 -10.008 1.00 0.00 N ATOM 119 CA GLU A 10 4.500 -3.340 -10.139 1.00 0.00 C ATOM 120 C GLU A 10 3.210 -3.898 -9.539 1.00 0.00 C ATOM 121 O GLU A 10 3.171 -5.003 -9.037 1.00 0.00 O ATOM 122 CB GLU A 10 5.704 -3.912 -9.389 1.00 0.00 C ATOM 123 CG GLU A 10 6.992 -3.412 -10.042 1.00 0.00 C ATOM 124 CD GLU A 10 7.412 -2.091 -9.394 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.560 -1.446 -8.805 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.578 -1.748 -9.498 1.00 0.00 O ATOM 0 H GLU A 10 4.153 -1.503 -9.112 1.00 0.00 H new ATOM 0 HA GLU A 10 4.569 -3.618 -11.191 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.672 -3.609 -8.342 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.673 -5.001 -9.406 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.783 -4.154 -9.927 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.839 -3.272 -11.112 1.00 0.00 H new ATOM 133 N TYR A 11 2.157 -3.129 -9.581 1.00 0.00 N ATOM 134 CA TYR A 11 0.871 -3.583 -9.015 1.00 0.00 C ATOM 135 C TYR A 11 -0.214 -3.455 -10.097 1.00 0.00 C ATOM 136 O TYR A 11 -0.025 -2.775 -11.085 1.00 0.00 O ATOM 137 CB TYR A 11 0.560 -2.712 -7.792 1.00 0.00 C ATOM 138 CG TYR A 11 1.458 -3.148 -6.654 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.096 -4.227 -5.836 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.661 -2.472 -6.426 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.941 -4.626 -4.788 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.503 -2.869 -5.381 1.00 0.00 C ATOM 143 CZ TYR A 11 3.143 -3.945 -4.563 1.00 0.00 C ATOM 144 OH TYR A 11 3.976 -4.338 -3.535 1.00 0.00 O ATOM 0 H TYR A 11 2.140 -2.195 -9.990 1.00 0.00 H new ATOM 0 HA TYR A 11 0.912 -4.626 -8.700 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.725 -1.660 -8.024 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.488 -2.815 -7.509 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.168 -4.751 -6.012 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.941 -1.642 -7.058 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.664 -5.457 -4.156 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.431 -2.345 -5.206 1.00 0.00 H new ATOM 0 HH TYR A 11 3.876 -5.301 -3.383 1.00 0.00 H new ATOM 154 N PRO A 12 -1.296 -4.156 -9.892 1.00 0.00 N ATOM 155 CA PRO A 12 -1.503 -4.968 -8.690 1.00 0.00 C ATOM 156 C PRO A 12 -0.822 -6.335 -8.842 1.00 0.00 C ATOM 157 O PRO A 12 -0.571 -6.797 -9.938 1.00 0.00 O ATOM 158 CB PRO A 12 -3.028 -5.100 -8.610 1.00 0.00 C ATOM 159 CG PRO A 12 -3.567 -4.851 -10.046 1.00 0.00 C ATOM 160 CD PRO A 12 -2.407 -4.234 -10.856 1.00 0.00 C ATOM 0 HA PRO A 12 -1.077 -4.529 -7.788 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.314 -6.090 -8.254 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.444 -4.377 -7.908 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.903 -5.783 -10.500 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.425 -4.179 -10.026 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.147 -4.853 -11.714 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.670 -3.249 -11.242 1.00 0.00 H new ATOM 168 N LYS A 13 -0.505 -6.972 -7.747 1.00 0.00 N ATOM 169 CA LYS A 13 0.177 -8.296 -7.817 1.00 0.00 C ATOM 170 C LYS A 13 -0.758 -9.397 -7.296 1.00 0.00 C ATOM 171 O LYS A 13 -1.468 -9.196 -6.330 1.00 0.00 O ATOM 172 CB LYS A 13 1.431 -8.253 -6.943 1.00 0.00 C ATOM 173 CG LYS A 13 2.678 -8.248 -7.825 1.00 0.00 C ATOM 174 CD LYS A 13 3.869 -8.749 -7.008 1.00 0.00 C ATOM 175 CE LYS A 13 5.172 -8.280 -7.653 1.00 0.00 C ATOM 176 NZ LYS A 13 5.091 -8.468 -9.129 1.00 0.00 N ATOM 0 H LYS A 13 -0.690 -6.631 -6.804 1.00 0.00 H new ATOM 0 HA LYS A 13 0.443 -8.511 -8.852 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.416 -7.363 -6.314 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.450 -9.115 -6.276 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.525 -8.885 -8.696 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.873 -7.242 -8.196 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.803 -8.376 -5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.851 -9.837 -6.952 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.349 -7.230 -7.418 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.013 -8.843 -7.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.050 -8.479 -9.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.617 -9.370 -9.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.549 -7.686 -9.549 1.00 0.00 H new ATOM 190 N PRO A 14 -0.725 -10.538 -7.950 1.00 0.00 N ATOM 191 CA PRO A 14 -1.556 -11.699 -7.573 1.00 0.00 C ATOM 192 C PRO A 14 -0.925 -12.454 -6.401 1.00 0.00 C ATOM 193 O PRO A 14 -1.287 -13.574 -6.098 1.00 0.00 O ATOM 194 CB PRO A 14 -1.558 -12.562 -8.836 1.00 0.00 C ATOM 195 CG PRO A 14 -0.298 -12.159 -9.640 1.00 0.00 C ATOM 196 CD PRO A 14 0.126 -10.767 -9.140 1.00 0.00 C ATOM 0 HA PRO A 14 -2.558 -11.420 -7.249 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.535 -13.622 -8.583 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.462 -12.394 -9.421 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.503 -12.883 -9.491 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.513 -12.137 -10.708 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.185 -10.741 -8.884 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.037 -10.003 -9.900 1.00 0.00 H new ATOM 204 N ALA A 15 0.018 -11.846 -5.745 1.00 0.00 N ATOM 205 CA ALA A 15 0.685 -12.512 -4.592 1.00 0.00 C ATOM 206 C ALA A 15 1.390 -11.454 -3.741 1.00 0.00 C ATOM 207 O ALA A 15 2.327 -10.815 -4.178 1.00 0.00 O ATOM 208 CB ALA A 15 1.713 -13.521 -5.108 1.00 0.00 C ATOM 0 H ALA A 15 0.360 -10.909 -5.958 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.059 -13.033 -3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.201 -14.008 -4.263 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.211 -14.271 -5.719 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.460 -13.004 -5.710 1.00 0.00 H new ATOM 214 N CYS A 16 0.941 -11.258 -2.533 1.00 0.00 N ATOM 215 CA CYS A 16 1.578 -10.235 -1.656 1.00 0.00 C ATOM 216 C CYS A 16 2.824 -10.823 -0.992 1.00 0.00 C ATOM 217 O CYS A 16 2.863 -11.986 -0.640 1.00 0.00 O ATOM 218 CB CYS A 16 0.581 -9.803 -0.579 1.00 0.00 C ATOM 219 SG CYS A 16 -0.782 -8.902 -1.357 1.00 0.00 S ATOM 0 H CYS A 16 0.160 -11.762 -2.114 1.00 0.00 H new ATOM 0 HA CYS A 16 1.867 -9.373 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.200 -10.675 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.076 -9.172 0.159 1.00 0.00 H new ATOM 224 N THR A 17 3.842 -10.025 -0.813 1.00 0.00 N ATOM 225 CA THR A 17 5.083 -10.535 -0.165 1.00 0.00 C ATOM 226 C THR A 17 4.742 -11.070 1.225 1.00 0.00 C ATOM 227 O THR A 17 3.614 -11.431 1.500 1.00 0.00 O ATOM 228 CB THR A 17 6.102 -9.399 -0.043 1.00 0.00 C ATOM 229 OG1 THR A 17 5.617 -8.428 0.874 1.00 0.00 O ATOM 230 CG2 THR A 17 6.312 -8.751 -1.411 1.00 0.00 C ATOM 0 H THR A 17 3.867 -9.043 -1.087 1.00 0.00 H new ATOM 0 HA THR A 17 5.509 -11.336 -0.770 1.00 0.00 H new ATOM 0 HB THR A 17 7.051 -9.798 0.316 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.268 -7.700 0.955 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.038 -7.942 -1.323 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.683 -9.497 -2.114 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.365 -8.351 -1.773 1.00 0.00 H new ATOM 238 N LEU A 18 5.702 -11.126 2.105 1.00 0.00 N ATOM 239 CA LEU A 18 5.422 -11.641 3.473 1.00 0.00 C ATOM 240 C LEU A 18 5.788 -10.578 4.511 1.00 0.00 C ATOM 241 O LEU A 18 5.198 -10.507 5.571 1.00 0.00 O ATOM 242 CB LEU A 18 6.247 -12.906 3.720 1.00 0.00 C ATOM 243 CG LEU A 18 5.758 -14.021 2.794 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.831 -15.105 2.686 1.00 0.00 C ATOM 245 CD2 LEU A 18 4.475 -14.631 3.365 1.00 0.00 C ATOM 0 H LEU A 18 6.666 -10.838 1.936 1.00 0.00 H new ATOM 0 HA LEU A 18 4.361 -11.876 3.560 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.303 -12.706 3.540 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.155 -13.216 4.761 1.00 0.00 H new ATOM 0 HG LEU A 18 5.558 -13.609 1.805 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.481 -15.899 2.026 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.746 -14.672 2.280 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.032 -15.518 3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.125 -15.426 2.706 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.677 -15.042 4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.708 -13.860 3.442 1.00 0.00 H new ATOM 257 N GLU A 19 6.753 -9.749 4.220 1.00 0.00 N ATOM 258 CA GLU A 19 7.142 -8.694 5.201 1.00 0.00 C ATOM 259 C GLU A 19 5.875 -8.010 5.719 1.00 0.00 C ATOM 260 O GLU A 19 4.907 -7.857 5.001 1.00 0.00 O ATOM 261 CB GLU A 19 8.045 -7.665 4.517 1.00 0.00 C ATOM 262 CG GLU A 19 9.396 -8.311 4.201 1.00 0.00 C ATOM 263 CD GLU A 19 9.515 -8.533 2.692 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.970 -7.627 2.013 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.149 -9.606 2.241 1.00 0.00 O ATOM 0 H GLU A 19 7.287 -9.755 3.351 1.00 0.00 H new ATOM 0 HA GLU A 19 7.684 -9.142 6.034 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.577 -7.305 3.600 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.185 -6.799 5.164 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.207 -7.672 4.550 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.489 -9.261 4.728 1.00 0.00 H new ATOM 272 N TYR A 20 5.864 -7.607 6.961 1.00 0.00 N ATOM 273 CA TYR A 20 4.643 -6.951 7.507 1.00 0.00 C ATOM 274 C TYR A 20 4.841 -5.436 7.579 1.00 0.00 C ATOM 275 O TYR A 20 5.257 -4.898 8.586 1.00 0.00 O ATOM 276 CB TYR A 20 4.342 -7.490 8.906 1.00 0.00 C ATOM 277 CG TYR A 20 3.018 -6.934 9.380 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.935 -6.854 8.495 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.876 -6.492 10.701 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.710 -6.334 8.932 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.651 -5.971 11.137 1.00 0.00 C ATOM 282 CZ TYR A 20 0.568 -5.892 10.252 1.00 0.00 C ATOM 283 OH TYR A 20 -0.638 -5.377 10.682 1.00 0.00 O ATOM 0 H TYR A 20 6.640 -7.703 7.615 1.00 0.00 H new ATOM 0 HA TYR A 20 3.806 -7.171 6.844 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.307 -8.579 8.889 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.137 -7.207 9.596 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.045 -7.193 7.476 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.711 -6.553 11.384 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.125 -6.274 8.250 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.541 -5.630 12.156 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.566 -5.118 11.624 1.00 0.00 H new ATOM 293 N ARG A 21 4.522 -4.744 6.522 1.00 0.00 N ATOM 294 CA ARG A 21 4.662 -3.262 6.522 1.00 0.00 C ATOM 295 C ARG A 21 3.267 -2.658 6.352 1.00 0.00 C ATOM 296 O ARG A 21 2.823 -2.428 5.246 1.00 0.00 O ATOM 297 CB ARG A 21 5.558 -2.823 5.357 1.00 0.00 C ATOM 298 CG ARG A 21 6.709 -3.820 5.176 1.00 0.00 C ATOM 299 CD ARG A 21 7.873 -3.429 6.087 1.00 0.00 C ATOM 300 NE ARG A 21 9.117 -3.300 5.276 1.00 0.00 N ATOM 301 CZ ARG A 21 9.787 -2.179 5.282 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.160 -1.649 6.414 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.086 -1.591 4.156 1.00 0.00 N ATOM 0 H ARG A 21 4.168 -5.144 5.653 1.00 0.00 H new ATOM 0 HA ARG A 21 5.114 -2.925 7.455 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.972 -2.761 4.440 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.956 -1.827 5.549 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.371 -4.829 5.414 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.035 -3.830 4.136 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.655 -2.487 6.590 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.009 -4.181 6.864 1.00 0.00 H new ATOM 0 HE ARG A 21 9.445 -4.087 4.716 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.928 -2.110 7.294 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.683 -0.774 6.419 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.796 -2.007 3.271 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.609 -0.715 4.161 1.00 0.00 H new ATOM 317 N PRO A 22 2.607 -2.436 7.458 1.00 0.00 N ATOM 318 CA PRO A 22 1.238 -1.895 7.463 1.00 0.00 C ATOM 319 C PRO A 22 1.208 -0.454 6.982 1.00 0.00 C ATOM 320 O PRO A 22 1.651 0.440 7.662 1.00 0.00 O ATOM 321 CB PRO A 22 0.802 -2.004 8.931 1.00 0.00 C ATOM 322 CG PRO A 22 2.103 -2.107 9.759 1.00 0.00 C ATOM 323 CD PRO A 22 3.176 -2.665 8.804 1.00 0.00 C ATOM 0 HA PRO A 22 0.574 -2.436 6.788 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.218 -1.133 9.230 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.171 -2.879 9.086 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.396 -1.131 10.147 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.967 -2.764 10.618 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.128 -2.150 8.928 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.360 -3.724 8.985 1.00 0.00 H new ATOM 331 N LEU A 23 0.676 -0.217 5.813 1.00 0.00 N ATOM 332 CA LEU A 23 0.603 1.176 5.311 1.00 0.00 C ATOM 333 C LEU A 23 -0.865 1.587 5.289 1.00 0.00 C ATOM 334 O LEU A 23 -1.674 0.965 4.630 1.00 0.00 O ATOM 335 CB LEU A 23 1.182 1.243 3.896 1.00 0.00 C ATOM 336 CG LEU A 23 2.346 0.258 3.776 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.617 -0.031 2.304 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.594 0.863 4.419 1.00 0.00 C ATOM 0 H LEU A 23 0.292 -0.927 5.190 1.00 0.00 H new ATOM 0 HA LEU A 23 1.175 1.846 5.953 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.411 1.003 3.164 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.524 2.255 3.679 1.00 0.00 H new ATOM 0 HG LEU A 23 2.091 -0.671 4.286 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.446 -0.733 2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.726 -0.464 1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.872 0.897 1.792 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.424 0.161 4.334 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.851 1.792 3.911 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.398 1.067 5.472 1.00 0.00 H new ATOM 350 N CYS A 24 -1.238 2.614 6.006 1.00 0.00 N ATOM 351 CA CYS A 24 -2.675 3.004 5.987 1.00 0.00 C ATOM 352 C CYS A 24 -2.944 3.798 4.716 1.00 0.00 C ATOM 353 O CYS A 24 -2.032 4.224 4.035 1.00 0.00 O ATOM 354 CB CYS A 24 -3.045 3.830 7.224 1.00 0.00 C ATOM 355 SG CYS A 24 -4.843 3.799 7.441 1.00 0.00 S ATOM 0 H CYS A 24 -0.627 3.186 6.589 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.291 2.105 6.004 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.553 3.425 8.108 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.698 4.857 7.108 1.00 0.00 H new ATOM 360 N GLY A 25 -4.182 3.971 4.368 1.00 0.00 N ATOM 361 CA GLY A 25 -4.495 4.705 3.114 1.00 0.00 C ATOM 362 C GLY A 25 -5.399 5.897 3.379 1.00 0.00 C ATOM 363 O GLY A 25 -5.903 6.080 4.469 1.00 0.00 O ATOM 0 H GLY A 25 -4.990 3.638 4.894 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.570 5.045 2.649 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.978 4.031 2.407 1.00 0.00 H new ATOM 367 N SER A 26 -5.579 6.742 2.394 1.00 0.00 N ATOM 368 CA SER A 26 -6.418 7.954 2.609 1.00 0.00 C ATOM 369 C SER A 26 -7.910 7.596 2.713 1.00 0.00 C ATOM 370 O SER A 26 -8.752 8.472 2.744 1.00 0.00 O ATOM 371 CB SER A 26 -6.213 8.918 1.442 1.00 0.00 C ATOM 372 OG SER A 26 -6.750 10.190 1.783 1.00 0.00 O ATOM 0 H SER A 26 -5.184 6.644 1.459 1.00 0.00 H new ATOM 0 HA SER A 26 -6.114 8.418 3.547 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.151 9.008 1.212 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.701 8.533 0.547 1.00 0.00 H new ATOM 0 HG SER A 26 -7.608 10.071 2.241 1.00 0.00 H new ATOM 378 N ASP A 27 -8.258 6.336 2.773 1.00 0.00 N ATOM 379 CA ASP A 27 -9.704 5.982 2.879 1.00 0.00 C ATOM 380 C ASP A 27 -10.016 5.503 4.301 1.00 0.00 C ATOM 381 O ASP A 27 -11.147 5.203 4.625 1.00 0.00 O ATOM 382 CB ASP A 27 -10.042 4.879 1.874 1.00 0.00 C ATOM 383 CG ASP A 27 -9.471 3.550 2.360 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.942 3.062 3.374 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.570 3.043 1.712 1.00 0.00 O ATOM 0 H ASP A 27 -7.612 5.547 2.753 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.306 6.863 2.658 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.123 4.800 1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.631 5.127 0.895 1.00 0.00 H new ATOM 390 N ASN A 28 -9.019 5.447 5.150 1.00 0.00 N ATOM 391 CA ASN A 28 -9.229 5.012 6.567 1.00 0.00 C ATOM 392 C ASN A 28 -9.172 3.487 6.687 1.00 0.00 C ATOM 393 O ASN A 28 -9.950 2.886 7.402 1.00 0.00 O ATOM 394 CB ASN A 28 -10.582 5.510 7.082 1.00 0.00 C ATOM 395 CG ASN A 28 -10.617 5.390 8.607 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.759 4.763 9.197 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.578 5.967 9.274 1.00 0.00 N ATOM 0 H ASN A 28 -8.055 5.688 4.918 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.429 5.443 7.169 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.739 6.547 6.783 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.390 4.926 6.641 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.609 5.892 10.291 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.298 6.493 8.779 1.00 0.00 H new ATOM 404 N LYS A 29 -8.248 2.851 6.020 1.00 0.00 N ATOM 405 CA LYS A 29 -8.144 1.367 6.140 1.00 0.00 C ATOM 406 C LYS A 29 -6.668 0.969 6.196 1.00 0.00 C ATOM 407 O LYS A 29 -5.830 1.565 5.548 1.00 0.00 O ATOM 408 CB LYS A 29 -8.832 0.687 4.953 1.00 0.00 C ATOM 409 CG LYS A 29 -8.087 1.009 3.655 1.00 0.00 C ATOM 410 CD LYS A 29 -8.770 0.315 2.462 1.00 0.00 C ATOM 411 CE LYS A 29 -10.286 0.207 2.688 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.924 -0.408 1.491 1.00 0.00 N ATOM 0 H LYS A 29 -7.565 3.289 5.402 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.642 1.043 7.054 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.858 -0.392 5.108 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.866 1.024 4.881 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.069 2.087 3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.051 0.680 3.731 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.573 0.875 1.548 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.347 -0.680 2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.490 -0.396 3.573 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.708 1.195 2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.950 -0.481 1.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.740 0.184 0.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.528 -1.357 1.336 1.00 0.00 H new ATOM 426 N THR A 30 -6.339 -0.020 6.985 1.00 0.00 N ATOM 427 CA THR A 30 -4.914 -0.442 7.102 1.00 0.00 C ATOM 428 C THR A 30 -4.614 -1.579 6.126 1.00 0.00 C ATOM 429 O THR A 30 -5.388 -2.503 5.969 1.00 0.00 O ATOM 430 CB THR A 30 -4.637 -0.924 8.530 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.632 0.191 9.411 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.276 -1.627 8.582 1.00 0.00 C ATOM 0 H THR A 30 -6.997 -0.553 7.553 1.00 0.00 H new ATOM 0 HA THR A 30 -4.278 0.411 6.866 1.00 0.00 H new ATOM 0 HB THR A 30 -5.415 -1.625 8.834 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.162 -0.019 10.208 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.082 -1.969 9.599 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.282 -2.483 7.907 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.495 -0.930 8.278 1.00 0.00 H new ATOM 440 N TYR A 31 -3.481 -1.522 5.481 1.00 0.00 N ATOM 441 CA TYR A 31 -3.104 -2.601 4.531 1.00 0.00 C ATOM 442 C TYR A 31 -2.026 -3.466 5.183 1.00 0.00 C ATOM 443 O TYR A 31 -0.979 -2.978 5.568 1.00 0.00 O ATOM 444 CB TYR A 31 -2.576 -1.975 3.241 1.00 0.00 C ATOM 445 CG TYR A 31 -3.708 -1.274 2.527 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.663 -2.020 1.825 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.796 0.122 2.556 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.706 -1.369 1.154 1.00 0.00 C ATOM 449 CE2 TYR A 31 -4.837 0.774 1.883 1.00 0.00 C ATOM 450 CZ TYR A 31 -5.792 0.027 1.182 1.00 0.00 C ATOM 451 OH TYR A 31 -6.813 0.670 0.515 1.00 0.00 O ATOM 0 H TYR A 31 -2.798 -0.770 5.573 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.969 -3.219 4.291 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.779 -1.267 3.467 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.147 -2.744 2.599 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.595 -3.098 1.801 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.060 0.698 3.098 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.444 -1.945 0.615 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.903 1.852 1.905 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.505 1.551 0.217 1.00 0.00 H new ATOM 461 N GLY A 32 -2.295 -4.743 5.328 1.00 0.00 N ATOM 462 CA GLY A 32 -1.323 -5.671 5.979 1.00 0.00 C ATOM 463 C GLY A 32 0.111 -5.263 5.652 1.00 0.00 C ATOM 464 O GLY A 32 0.878 -4.910 6.525 1.00 0.00 O ATOM 0 H GLY A 32 -3.160 -5.185 5.017 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.472 -5.663 7.059 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.503 -6.691 5.640 1.00 0.00 H new ATOM 468 N ASN A 33 0.483 -5.303 4.404 1.00 0.00 N ATOM 469 CA ASN A 33 1.874 -4.908 4.048 1.00 0.00 C ATOM 470 C ASN A 33 1.885 -4.079 2.776 1.00 0.00 C ATOM 471 O ASN A 33 0.869 -3.613 2.302 1.00 0.00 O ATOM 472 CB ASN A 33 2.757 -6.144 3.852 1.00 0.00 C ATOM 473 CG ASN A 33 2.186 -7.036 2.749 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.228 -6.676 2.095 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.741 -8.195 2.513 1.00 0.00 N ATOM 0 H ASN A 33 -0.108 -5.588 3.623 1.00 0.00 H new ATOM 0 HA ASN A 33 2.270 -4.312 4.870 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.770 -5.838 3.593 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.822 -6.704 4.785 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.370 -8.798 1.779 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.546 -8.497 3.063 1.00 0.00 H new ATOM 482 N LYS A 34 3.047 -3.882 2.238 1.00 0.00 N ATOM 483 CA LYS A 34 3.191 -3.076 1.017 1.00 0.00 C ATOM 484 C LYS A 34 2.250 -3.579 -0.087 1.00 0.00 C ATOM 485 O LYS A 34 1.543 -2.806 -0.697 1.00 0.00 O ATOM 486 CB LYS A 34 4.646 -3.170 0.566 1.00 0.00 C ATOM 487 CG LYS A 34 4.891 -4.503 -0.145 1.00 0.00 C ATOM 488 CD LYS A 34 6.377 -4.639 -0.483 1.00 0.00 C ATOM 489 CE LYS A 34 6.604 -4.261 -1.947 1.00 0.00 C ATOM 490 NZ LYS A 34 6.549 -2.778 -2.088 1.00 0.00 N ATOM 0 H LYS A 34 3.921 -4.257 2.606 1.00 0.00 H new ATOM 0 HA LYS A 34 2.923 -2.039 1.220 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.881 -2.343 -0.104 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.308 -3.081 1.427 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.575 -5.330 0.492 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.294 -4.556 -1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.969 -3.994 0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.709 -5.662 -0.305 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.571 -4.634 -2.285 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.845 -4.726 -2.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.067 -2.491 -2.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.558 -2.473 -2.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.984 -2.334 -1.254 1.00 0.00 H new ATOM 504 N CYS A 35 2.234 -4.856 -0.360 1.00 0.00 N ATOM 505 CA CYS A 35 1.339 -5.369 -1.429 1.00 0.00 C ATOM 506 C CYS A 35 -0.107 -4.980 -1.116 1.00 0.00 C ATOM 507 O CYS A 35 -0.764 -4.327 -1.899 1.00 0.00 O ATOM 508 CB CYS A 35 1.463 -6.894 -1.507 1.00 0.00 C ATOM 509 SG CYS A 35 0.142 -7.561 -2.551 1.00 0.00 S ATOM 0 H CYS A 35 2.801 -5.561 0.111 1.00 0.00 H new ATOM 0 HA CYS A 35 1.626 -4.935 -2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.436 -7.169 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.403 -7.325 -0.508 1.00 0.00 H new ATOM 514 N ASN A 36 -0.611 -5.376 0.017 1.00 0.00 N ATOM 515 CA ASN A 36 -2.014 -5.024 0.363 1.00 0.00 C ATOM 516 C ASN A 36 -2.222 -3.518 0.203 1.00 0.00 C ATOM 517 O ASN A 36 -3.311 -3.063 -0.083 1.00 0.00 O ATOM 518 CB ASN A 36 -2.304 -5.426 1.811 1.00 0.00 C ATOM 519 CG ASN A 36 -2.621 -6.920 1.877 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.771 -7.312 1.848 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.643 -7.779 1.966 1.00 0.00 N ATOM 0 H ASN A 36 -0.114 -5.927 0.717 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.691 -5.557 -0.305 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.444 -5.199 2.441 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.144 -4.849 2.198 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.844 -8.778 2.011 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.677 -7.452 1.990 1.00 0.00 H new ATOM 528 N PHE A 37 -1.194 -2.730 0.394 1.00 0.00 N ATOM 529 CA PHE A 37 -1.369 -1.256 0.257 1.00 0.00 C ATOM 530 C PHE A 37 -1.556 -0.870 -1.201 1.00 0.00 C ATOM 531 O PHE A 37 -2.580 -0.354 -1.603 1.00 0.00 O ATOM 532 CB PHE A 37 -0.150 -0.499 0.812 1.00 0.00 C ATOM 533 CG PHE A 37 -0.309 0.955 0.471 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.570 1.530 0.548 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.782 1.706 0.045 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.756 2.870 0.197 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.608 3.053 -0.303 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.667 3.634 -0.229 1.00 0.00 C ATOM 0 H PHE A 37 -0.253 -3.040 0.636 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.256 -0.982 0.828 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.079 -0.631 1.892 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.771 -0.892 0.381 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.411 0.939 0.881 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.760 1.253 -0.017 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.739 3.314 0.255 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.453 3.642 -0.627 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.806 4.670 -0.501 1.00 0.00 H new ATOM 548 N CYS A 38 -0.556 -1.085 -1.980 1.00 0.00 N ATOM 549 CA CYS A 38 -0.633 -0.705 -3.412 1.00 0.00 C ATOM 550 C CYS A 38 -1.862 -1.340 -4.051 1.00 0.00 C ATOM 551 O CYS A 38 -2.687 -0.650 -4.597 1.00 0.00 O ATOM 552 CB CYS A 38 0.619 -1.148 -4.161 1.00 0.00 C ATOM 553 SG CYS A 38 0.553 -0.462 -5.828 1.00 0.00 S ATOM 0 H CYS A 38 0.324 -1.512 -1.692 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.708 0.381 -3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.514 -0.802 -3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.673 -2.236 -4.200 1.00 0.00 H new ATOM 558 N ASN A 39 -1.995 -2.645 -3.981 1.00 0.00 N ATOM 559 CA ASN A 39 -3.191 -3.316 -4.588 1.00 0.00 C ATOM 560 C ASN A 39 -4.411 -2.420 -4.393 1.00 0.00 C ATOM 561 O ASN A 39 -5.297 -2.359 -5.223 1.00 0.00 O ATOM 562 CB ASN A 39 -3.430 -4.663 -3.902 1.00 0.00 C ATOM 563 CG ASN A 39 -2.250 -5.593 -4.183 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.133 -5.144 -4.348 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.451 -6.880 -4.248 1.00 0.00 N ATOM 0 H ASN A 39 -1.329 -3.273 -3.531 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.020 -3.483 -5.651 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.547 -4.521 -2.828 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.355 -5.110 -4.267 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.671 -7.509 -4.437 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.388 -7.257 -4.110 1.00 0.00 H new ATOM 572 N ALA A 40 -4.435 -1.697 -3.312 1.00 0.00 N ATOM 573 CA ALA A 40 -5.560 -0.767 -3.059 1.00 0.00 C ATOM 574 C ALA A 40 -5.421 0.426 -4.011 1.00 0.00 C ATOM 575 O ALA A 40 -6.317 0.738 -4.767 1.00 0.00 O ATOM 576 CB ALA A 40 -5.498 -0.282 -1.609 1.00 0.00 C ATOM 0 H ALA A 40 -3.716 -1.712 -2.588 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.514 -1.268 -3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.324 0.403 -1.419 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.572 -1.136 -0.936 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.553 0.233 -1.438 1.00 0.00 H new ATOM 582 N VAL A 41 -4.293 1.083 -3.983 1.00 0.00 N ATOM 583 CA VAL A 41 -4.074 2.252 -4.888 1.00 0.00 C ATOM 584 C VAL A 41 -4.400 1.852 -6.333 1.00 0.00 C ATOM 585 O VAL A 41 -5.167 2.503 -7.015 1.00 0.00 O ATOM 586 CB VAL A 41 -2.603 2.671 -4.806 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.369 3.910 -5.673 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.243 2.987 -3.351 1.00 0.00 C ATOM 0 H VAL A 41 -3.509 0.860 -3.370 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.719 3.077 -4.585 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.975 1.857 -5.168 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.321 4.204 -5.612 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.622 3.682 -6.709 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.997 4.727 -5.317 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.196 3.285 -3.292 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.873 3.799 -2.989 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.403 2.101 -2.736 1.00 0.00 H new ATOM 598 N VAL A 42 -3.803 0.789 -6.801 1.00 0.00 N ATOM 599 CA VAL A 42 -4.039 0.321 -8.194 1.00 0.00 C ATOM 600 C VAL A 42 -5.522 -0.003 -8.411 1.00 0.00 C ATOM 601 O VAL A 42 -6.060 0.218 -9.477 1.00 0.00 O ATOM 602 CB VAL A 42 -3.209 -0.948 -8.435 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.723 -0.636 -8.276 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.594 -2.019 -7.413 1.00 0.00 C ATOM 0 H VAL A 42 -3.150 0.216 -6.266 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.747 1.109 -8.888 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.406 -1.307 -9.445 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.141 -1.541 -8.448 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.432 0.126 -8.999 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.534 -0.270 -7.267 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.003 -2.918 -7.588 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.401 -1.648 -6.407 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.653 -2.256 -7.516 1.00 0.00 H new ATOM 614 N GLU A 43 -6.184 -0.541 -7.421 1.00 0.00 N ATOM 615 CA GLU A 43 -7.626 -0.894 -7.597 1.00 0.00 C ATOM 616 C GLU A 43 -8.524 0.266 -7.158 1.00 0.00 C ATOM 617 O GLU A 43 -9.731 0.133 -7.098 1.00 0.00 O ATOM 618 CB GLU A 43 -7.963 -2.139 -6.768 1.00 0.00 C ATOM 619 CG GLU A 43 -8.867 -3.062 -7.587 1.00 0.00 C ATOM 620 CD GLU A 43 -10.258 -3.110 -6.952 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.371 -2.751 -5.791 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.186 -3.506 -7.636 1.00 0.00 O ATOM 0 H GLU A 43 -5.793 -0.751 -6.503 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.803 -1.097 -8.653 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.049 -2.662 -6.488 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.462 -1.850 -5.843 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.937 -2.703 -8.614 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.440 -4.064 -7.628 1.00 0.00 H new ATOM 629 N SER A 44 -7.959 1.399 -6.848 1.00 0.00 N ATOM 630 CA SER A 44 -8.808 2.550 -6.413 1.00 0.00 C ATOM 631 C SER A 44 -8.643 3.715 -7.391 1.00 0.00 C ATOM 632 O SER A 44 -8.983 4.842 -7.088 1.00 0.00 O ATOM 633 CB SER A 44 -8.394 2.996 -5.006 1.00 0.00 C ATOM 634 OG SER A 44 -7.915 4.335 -5.045 1.00 0.00 O ATOM 0 H SER A 44 -6.956 1.580 -6.875 1.00 0.00 H new ATOM 0 HA SER A 44 -9.852 2.238 -6.399 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.244 2.924 -4.327 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.619 2.334 -4.618 1.00 0.00 H new ATOM 0 HG SER A 44 -8.625 4.927 -5.372 1.00 0.00 H new ATOM 640 N ASN A 45 -8.117 3.462 -8.556 1.00 0.00 N ATOM 641 CA ASN A 45 -7.929 4.567 -9.534 1.00 0.00 C ATOM 642 C ASN A 45 -6.769 5.456 -9.072 1.00 0.00 C ATOM 643 O ASN A 45 -6.465 6.464 -9.676 1.00 0.00 O ATOM 644 CB ASN A 45 -9.208 5.403 -9.618 1.00 0.00 C ATOM 645 CG ASN A 45 -9.589 5.613 -11.083 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.676 4.667 -11.842 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.822 6.821 -11.517 1.00 0.00 N ATOM 0 H ASN A 45 -7.810 2.542 -8.872 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.706 4.150 -10.516 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.018 4.900 -9.090 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.058 6.366 -9.129 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.077 6.972 -12.493 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.749 7.615 -10.880 1.00 0.00 H new ATOM 654 N GLY A 46 -6.120 5.084 -8.000 1.00 0.00 N ATOM 655 CA GLY A 46 -4.978 5.894 -7.487 1.00 0.00 C ATOM 656 C GLY A 46 -5.489 7.189 -6.856 1.00 0.00 C ATOM 657 O GLY A 46 -4.720 8.065 -6.513 1.00 0.00 O ATOM 0 H GLY A 46 -6.334 4.249 -7.455 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.417 5.319 -6.750 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.291 6.124 -8.302 1.00 0.00 H new ATOM 661 N THR A 47 -6.774 7.314 -6.675 1.00 0.00 N ATOM 662 CA THR A 47 -7.311 8.550 -6.040 1.00 0.00 C ATOM 663 C THR A 47 -7.116 8.448 -4.525 1.00 0.00 C ATOM 664 O THR A 47 -7.437 9.353 -3.781 1.00 0.00 O ATOM 665 CB THR A 47 -8.804 8.684 -6.352 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.356 9.738 -5.574 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.514 7.373 -6.012 1.00 0.00 C ATOM 0 H THR A 47 -7.472 6.618 -6.937 1.00 0.00 H new ATOM 0 HA THR A 47 -6.785 9.423 -6.428 1.00 0.00 H new ATOM 0 HB THR A 47 -8.937 8.905 -7.411 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.661 10.116 -4.996 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.577 7.467 -6.234 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.089 6.564 -6.607 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.382 7.152 -4.953 1.00 0.00 H new ATOM 675 N LEU A 48 -6.591 7.342 -4.068 1.00 0.00 N ATOM 676 CA LEU A 48 -6.364 7.141 -2.625 1.00 0.00 C ATOM 677 C LEU A 48 -5.083 7.862 -2.209 1.00 0.00 C ATOM 678 O LEU A 48 -5.107 8.955 -1.682 1.00 0.00 O ATOM 679 CB LEU A 48 -6.221 5.624 -2.407 1.00 0.00 C ATOM 680 CG LEU A 48 -5.369 5.306 -1.175 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.262 4.698 -0.116 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.261 4.315 -1.552 1.00 0.00 C ATOM 0 H LEU A 48 -6.307 6.558 -4.655 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.185 7.539 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.209 5.178 -2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.769 5.171 -3.289 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.909 6.218 -0.795 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.670 4.465 0.769 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.047 5.406 0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.713 3.784 -0.502 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.658 4.092 -0.672 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.708 3.395 -1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.629 4.753 -2.324 1.00 0.00 H new ATOM 694 N THR A 49 -3.982 7.202 -2.409 1.00 0.00 N ATOM 695 CA THR A 49 -2.658 7.720 -2.021 1.00 0.00 C ATOM 696 C THR A 49 -2.381 7.260 -0.599 1.00 0.00 C ATOM 697 O THR A 49 -3.256 7.250 0.247 1.00 0.00 O ATOM 698 CB THR A 49 -2.589 9.237 -2.111 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.132 9.820 -0.934 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.348 9.730 -3.347 1.00 0.00 C ATOM 0 H THR A 49 -3.952 6.281 -2.847 1.00 0.00 H new ATOM 0 HA THR A 49 -1.905 7.335 -2.709 1.00 0.00 H new ATOM 0 HB THR A 49 -1.545 9.537 -2.202 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.110 9.838 -0.999 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.291 10.817 -3.399 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.902 9.299 -4.244 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.392 9.425 -3.279 1.00 0.00 H new ATOM 708 N LEU A 50 -1.178 6.858 -0.335 1.00 0.00 N ATOM 709 CA LEU A 50 -0.842 6.378 1.012 1.00 0.00 C ATOM 710 C LEU A 50 -1.259 7.441 2.027 1.00 0.00 C ATOM 711 O LEU A 50 -1.483 8.586 1.687 1.00 0.00 O ATOM 712 CB LEU A 50 0.671 6.140 1.043 1.00 0.00 C ATOM 713 CG LEU A 50 1.228 6.266 2.458 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.880 5.009 3.250 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.743 6.414 2.366 1.00 0.00 C ATOM 0 H LEU A 50 -0.409 6.843 -1.005 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.361 5.452 1.260 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.892 5.147 0.651 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.167 6.858 0.390 1.00 0.00 H new ATOM 0 HG LEU A 50 0.799 7.133 2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.276 5.095 4.262 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.203 4.894 3.293 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.318 4.138 2.762 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.161 6.506 3.368 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.165 5.537 1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.987 7.305 1.788 1.00 0.00 H new ATOM 727 N SER A 51 -1.355 7.077 3.269 1.00 0.00 N ATOM 728 CA SER A 51 -1.736 8.032 4.300 1.00 0.00 C ATOM 729 C SER A 51 -0.511 8.264 5.173 1.00 0.00 C ATOM 730 O SER A 51 -0.109 9.377 5.451 1.00 0.00 O ATOM 731 CB SER A 51 -2.827 7.399 5.146 1.00 0.00 C ATOM 732 OG SER A 51 -2.277 6.439 5.990 1.00 0.00 O ATOM 0 H SER A 51 -1.178 6.131 3.607 1.00 0.00 H new ATOM 0 HA SER A 51 -2.090 8.969 3.870 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.333 8.165 5.734 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.579 6.942 4.502 1.00 0.00 H new ATOM 0 HG SER A 51 -2.624 6.564 6.898 1.00 0.00 H new ATOM 738 N HIS A 52 0.074 7.185 5.593 1.00 0.00 N ATOM 739 CA HIS A 52 1.288 7.238 6.451 1.00 0.00 C ATOM 740 C HIS A 52 1.858 5.820 6.568 1.00 0.00 C ATOM 741 O HIS A 52 1.129 4.843 6.520 1.00 0.00 O ATOM 742 CB HIS A 52 0.905 7.734 7.843 1.00 0.00 C ATOM 743 CG HIS A 52 0.007 6.713 8.480 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.146 6.604 9.852 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.788 5.736 7.936 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.004 5.591 10.080 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.421 5.031 8.949 1.00 0.00 N ATOM 0 H HIS A 52 -0.245 6.242 5.373 1.00 0.00 H new ATOM 0 HA HIS A 52 2.025 7.912 6.015 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.797 7.886 8.450 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.398 8.696 7.776 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.307 7.183 10.559 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.903 5.545 6.879 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.316 5.272 11.064 1.00 0.00 H new ATOM 755 N PHE A 53 3.147 5.687 6.721 1.00 0.00 N ATOM 756 CA PHE A 53 3.728 4.323 6.844 1.00 0.00 C ATOM 757 C PHE A 53 3.403 3.752 8.223 1.00 0.00 C ATOM 758 O PHE A 53 3.890 4.211 9.236 1.00 0.00 O ATOM 759 CB PHE A 53 5.239 4.383 6.661 1.00 0.00 C ATOM 760 CG PHE A 53 5.545 4.663 5.213 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.604 5.983 4.758 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.762 3.604 4.324 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.881 6.248 3.415 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.038 3.868 2.978 1.00 0.00 C ATOM 765 CZ PHE A 53 6.097 5.191 2.522 1.00 0.00 C ATOM 0 H PHE A 53 3.816 6.456 6.766 1.00 0.00 H new ATOM 0 HA PHE A 53 3.300 3.682 6.073 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.665 5.162 7.294 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.693 3.441 6.967 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.435 6.799 5.445 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.716 2.584 4.677 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.929 7.269 3.065 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.206 3.052 2.291 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.309 5.396 1.483 1.00 0.00 H new ATOM 775 N GLY A 54 2.575 2.751 8.258 1.00 0.00 N ATOM 776 CA GLY A 54 2.186 2.127 9.540 1.00 0.00 C ATOM 777 C GLY A 54 0.684 1.861 9.503 1.00 0.00 C ATOM 778 O GLY A 54 0.016 2.141 8.527 1.00 0.00 O ATOM 0 H GLY A 54 2.145 2.333 7.433 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.733 1.197 9.692 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.436 2.783 10.374 1.00 0.00 H new ATOM 782 N LYS A 55 0.147 1.344 10.556 1.00 0.00 N ATOM 783 CA LYS A 55 -1.280 1.077 10.621 1.00 0.00 C ATOM 784 C LYS A 55 -1.983 2.363 11.083 1.00 0.00 C ATOM 785 O LYS A 55 -1.407 3.171 11.786 1.00 0.00 O ATOM 786 CB LYS A 55 -1.460 -0.032 11.646 1.00 0.00 C ATOM 787 CG LYS A 55 -2.892 -0.051 12.081 1.00 0.00 C ATOM 788 CD LYS A 55 -3.412 -1.489 12.139 1.00 0.00 C ATOM 789 CE LYS A 55 -4.662 -1.545 13.020 1.00 0.00 C ATOM 790 NZ LYS A 55 -4.355 -2.300 14.268 1.00 0.00 N ATOM 0 H LYS A 55 0.665 1.091 11.397 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.699 0.776 9.661 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.182 -0.994 11.215 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.806 0.134 12.502 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.987 0.417 13.061 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.497 0.534 11.388 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.646 -1.843 11.135 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.642 -2.149 12.539 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.993 -0.536 13.265 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.478 -2.027 12.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.204 -2.339 14.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.058 -3.267 14.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.589 -1.822 14.783 1.00 0.00 H new ATOM 804 N CYS A 56 -3.211 2.563 10.702 1.00 0.00 N ATOM 805 CA CYS A 56 -3.929 3.798 11.128 1.00 0.00 C ATOM 806 C CYS A 56 -4.137 3.770 12.642 1.00 0.00 C ATOM 807 O CYS A 56 -5.277 3.663 13.062 1.00 0.00 O ATOM 808 CB CYS A 56 -5.287 3.872 10.429 1.00 0.00 C ATOM 809 SG CYS A 56 -5.176 5.008 9.023 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.152 3.857 13.357 1.00 0.00 O ATOM 0 H CYS A 56 -3.750 1.927 10.115 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.336 4.671 10.857 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.588 2.881 10.088 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.050 4.214 11.128 1.00 0.00 H new