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 33 ASN : amide:sc= -3.35! C(o=-6!,f=-13!) USER MOD Set 1.2: A 36 ASN : amide:sc= -2.64! K(o=-6!,f=-5.3) USER MOD Set 2.1: A 20 TYR OH : rot 30:sc= 0 USER MOD Set 2.2: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -53:sc= 0.00808 USER MOD Single : A 11 TYR OH : rot 30:sc= -1.08 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -59:sc= 0.0388! USER MOD Single : A 26 SER OG : rot -26:sc= 0.574! USER MOD Single : A 28 ASN : amide:sc= -1.15! C(o=-1.2!,f=-0.87!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= -0.346 (180deg=-0.346) USER MOD Single : A 30 THR OG1 : rot 131:sc= -2.56! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -139:sc= 0.258 (180deg=-0.649) USER MOD Single : A 39 ASN : amide:sc= -3.16 K(o=-3.2,f=-10!) USER MOD Single : A 44 SER OG : rot -49:sc= 0.395 USER MOD Single : A 45 ASN : amide:sc= -0.172 K(o=-0.17,f=-1.3) USER MOD Single : A 47 THR OG1 : rot -32:sc= 0.233 USER MOD Single : A 49 THR OG1 : rot -62:sc= -3.77! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -13.8! C(o=-14!,f=-22!) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 3.236 8.258 -0.503 1.00 0.00 N ATOM 59 CA SER A 5 2.557 7.150 -1.236 1.00 0.00 C ATOM 60 C SER A 5 3.521 5.975 -1.410 1.00 0.00 C ATOM 61 O SER A 5 4.629 5.985 -0.911 1.00 0.00 O ATOM 62 CB SER A 5 2.113 7.651 -2.611 1.00 0.00 C ATOM 63 OG SER A 5 0.863 7.062 -2.943 1.00 0.00 O ATOM 0 HA SER A 5 1.688 6.820 -0.666 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.026 8.738 -2.604 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.860 7.395 -3.363 1.00 0.00 H new ATOM 0 HG SER A 5 0.574 7.382 -3.823 1.00 0.00 H new ATOM 69 N VAL A 6 3.102 4.958 -2.114 1.00 0.00 N ATOM 70 CA VAL A 6 3.984 3.773 -2.325 1.00 0.00 C ATOM 71 C VAL A 6 4.068 3.457 -3.824 1.00 0.00 C ATOM 72 O VAL A 6 3.313 3.976 -4.621 1.00 0.00 O ATOM 73 CB VAL A 6 3.399 2.573 -1.580 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.174 1.308 -1.947 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.499 2.811 -0.071 1.00 0.00 C ATOM 0 H VAL A 6 2.184 4.896 -2.554 1.00 0.00 H new ATOM 0 HA VAL A 6 4.983 3.987 -1.946 1.00 0.00 H new ATOM 0 HB VAL A 6 2.354 2.450 -1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.753 0.456 -1.413 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.102 1.136 -3.021 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.221 1.429 -1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.082 1.956 0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.545 2.938 0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.941 3.710 0.193 1.00 0.00 H new ATOM 85 N ASP A 7 4.986 2.611 -4.214 1.00 0.00 N ATOM 86 CA ASP A 7 5.125 2.263 -5.659 1.00 0.00 C ATOM 87 C ASP A 7 3.933 1.412 -6.105 1.00 0.00 C ATOM 88 O ASP A 7 3.311 0.735 -5.311 1.00 0.00 O ATOM 89 CB ASP A 7 6.420 1.476 -5.873 1.00 0.00 C ATOM 90 CG ASP A 7 6.923 1.700 -7.300 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.194 2.295 -8.077 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.026 1.271 -7.592 1.00 0.00 O ATOM 0 H ASP A 7 5.647 2.145 -3.592 1.00 0.00 H new ATOM 0 HA ASP A 7 5.153 3.180 -6.247 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.175 1.796 -5.155 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.246 0.414 -5.700 1.00 0.00 H new ATOM 97 N CYS A 8 3.609 1.440 -7.373 1.00 0.00 N ATOM 98 CA CYS A 8 2.455 0.634 -7.867 1.00 0.00 C ATOM 99 C CYS A 8 2.571 0.428 -9.381 1.00 0.00 C ATOM 100 O CYS A 8 1.581 0.396 -10.083 1.00 0.00 O ATOM 101 CB CYS A 8 1.157 1.384 -7.573 1.00 0.00 C ATOM 102 SG CYS A 8 0.659 1.080 -5.873 1.00 0.00 S ATOM 0 H CYS A 8 4.094 1.986 -8.085 1.00 0.00 H new ATOM 0 HA CYS A 8 2.455 -0.334 -7.366 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.297 2.453 -7.736 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.373 1.057 -8.256 1.00 0.00 H new ATOM 107 N SER A 9 3.762 0.297 -9.895 1.00 0.00 N ATOM 108 CA SER A 9 3.915 0.106 -11.366 1.00 0.00 C ATOM 109 C SER A 9 3.894 -1.385 -11.711 1.00 0.00 C ATOM 110 O SER A 9 4.344 -1.791 -12.765 1.00 0.00 O ATOM 111 CB SER A 9 5.243 0.713 -11.823 1.00 0.00 C ATOM 112 OG SER A 9 5.146 1.072 -13.195 1.00 0.00 O ATOM 0 H SER A 9 4.633 0.314 -9.364 1.00 0.00 H new ATOM 0 HA SER A 9 3.088 0.601 -11.875 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.482 1.590 -11.221 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.052 -0.003 -11.678 1.00 0.00 H new ATOM 0 HG SER A 9 4.836 0.300 -13.714 1.00 0.00 H new ATOM 118 N GLU A 10 3.388 -2.208 -10.835 1.00 0.00 N ATOM 119 CA GLU A 10 3.364 -3.673 -11.131 1.00 0.00 C ATOM 120 C GLU A 10 2.087 -4.340 -10.597 1.00 0.00 C ATOM 121 O GLU A 10 1.786 -5.465 -10.943 1.00 0.00 O ATOM 122 CB GLU A 10 4.577 -4.328 -10.479 1.00 0.00 C ATOM 123 CG GLU A 10 4.662 -3.907 -9.011 1.00 0.00 C ATOM 124 CD GLU A 10 5.380 -2.560 -8.910 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.053 -2.198 -9.860 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.244 -1.913 -7.883 1.00 0.00 O ATOM 0 H GLU A 10 2.993 -1.936 -9.935 1.00 0.00 H new ATOM 0 HA GLU A 10 3.386 -3.802 -12.213 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.500 -5.413 -10.553 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.486 -4.036 -11.004 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.662 -3.831 -8.584 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.198 -4.661 -8.435 1.00 0.00 H new ATOM 133 N TYR A 11 1.344 -3.683 -9.750 1.00 0.00 N ATOM 134 CA TYR A 11 0.122 -4.303 -9.201 1.00 0.00 C ATOM 135 C TYR A 11 -1.017 -4.215 -10.230 1.00 0.00 C ATOM 136 O TYR A 11 -0.984 -3.389 -11.122 1.00 0.00 O ATOM 137 CB TYR A 11 -0.234 -3.580 -7.905 1.00 0.00 C ATOM 138 CG TYR A 11 0.884 -3.821 -6.913 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.008 -2.982 -6.903 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.803 -4.888 -6.010 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.044 -3.208 -5.989 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.841 -5.114 -5.098 1.00 0.00 C ATOM 143 CZ TYR A 11 2.960 -4.275 -5.087 1.00 0.00 C ATOM 144 OH TYR A 11 3.981 -4.499 -4.185 1.00 0.00 O ATOM 0 H TYR A 11 1.538 -2.739 -9.417 1.00 0.00 H new ATOM 0 HA TYR A 11 0.284 -5.360 -8.988 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.359 -2.512 -8.086 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.180 -3.950 -7.510 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.074 -2.161 -7.601 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.060 -5.537 -6.017 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.908 -2.559 -5.980 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.778 -5.937 -4.402 1.00 0.00 H new ATOM 0 HH TYR A 11 4.411 -3.648 -3.960 1.00 0.00 H new ATOM 154 N PRO A 12 -1.960 -5.114 -10.099 1.00 0.00 N ATOM 155 CA PRO A 12 -1.972 -6.103 -9.005 1.00 0.00 C ATOM 156 C PRO A 12 -0.889 -7.173 -9.187 1.00 0.00 C ATOM 157 O PRO A 12 -0.561 -7.573 -10.287 1.00 0.00 O ATOM 158 CB PRO A 12 -3.363 -6.735 -9.103 1.00 0.00 C ATOM 159 CG PRO A 12 -3.834 -6.506 -10.559 1.00 0.00 C ATOM 160 CD PRO A 12 -3.078 -5.261 -11.057 1.00 0.00 C ATOM 0 HA PRO A 12 -1.769 -5.643 -8.038 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.326 -7.799 -8.868 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.051 -6.276 -8.393 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.612 -7.373 -11.182 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.912 -6.351 -10.601 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.715 -5.395 -12.076 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.719 -4.380 -11.060 1.00 0.00 H new ATOM 168 N LYS A 13 -0.337 -7.629 -8.095 1.00 0.00 N ATOM 169 CA LYS A 13 0.726 -8.669 -8.149 1.00 0.00 C ATOM 170 C LYS A 13 0.158 -9.989 -7.612 1.00 0.00 C ATOM 171 O LYS A 13 -0.639 -9.984 -6.695 1.00 0.00 O ATOM 172 CB LYS A 13 1.891 -8.223 -7.267 1.00 0.00 C ATOM 173 CG LYS A 13 3.049 -7.747 -8.147 1.00 0.00 C ATOM 174 CD LYS A 13 4.194 -7.250 -7.263 1.00 0.00 C ATOM 175 CE LYS A 13 5.529 -7.748 -7.821 1.00 0.00 C ATOM 176 NZ LYS A 13 6.562 -7.702 -6.748 1.00 0.00 N ATOM 0 H LYS A 13 -0.583 -7.319 -7.155 1.00 0.00 H new ATOM 0 HA LYS A 13 1.069 -8.808 -9.174 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.571 -7.419 -6.604 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.217 -9.048 -6.634 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.395 -8.562 -8.783 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.713 -6.948 -8.807 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.189 -6.161 -7.223 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.060 -7.607 -6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.422 -8.766 -8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.837 -7.129 -8.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.470 -8.040 -7.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.670 -6.724 -6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.268 -8.310 -5.957 1.00 0.00 H new ATOM 190 N PRO A 14 0.574 -11.082 -8.203 1.00 0.00 N ATOM 191 CA PRO A 14 0.108 -12.425 -7.805 1.00 0.00 C ATOM 192 C PRO A 14 0.826 -12.906 -6.543 1.00 0.00 C ATOM 193 O PRO A 14 0.760 -14.064 -6.180 1.00 0.00 O ATOM 194 CB PRO A 14 0.467 -13.298 -9.008 1.00 0.00 C ATOM 195 CG PRO A 14 1.595 -12.559 -9.764 1.00 0.00 C ATOM 196 CD PRO A 14 1.528 -11.083 -9.335 1.00 0.00 C ATOM 0 HA PRO A 14 -0.955 -12.450 -7.564 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.798 -14.285 -8.686 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.400 -13.446 -9.652 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.567 -12.988 -9.522 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.464 -12.654 -10.842 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.507 -10.710 -9.033 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.182 -10.446 -10.149 1.00 0.00 H new ATOM 204 N ALA A 15 1.503 -12.024 -5.870 1.00 0.00 N ATOM 205 CA ALA A 15 2.221 -12.420 -4.625 1.00 0.00 C ATOM 206 C ALA A 15 2.334 -11.206 -3.703 1.00 0.00 C ATOM 207 O ALA A 15 2.781 -10.150 -4.106 1.00 0.00 O ATOM 208 CB ALA A 15 3.620 -12.927 -4.979 1.00 0.00 C ATOM 0 H ALA A 15 1.592 -11.041 -6.127 1.00 0.00 H new ATOM 0 HA ALA A 15 1.669 -13.213 -4.120 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.144 -13.216 -4.068 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.538 -13.790 -5.640 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.177 -12.137 -5.482 1.00 0.00 H new ATOM 214 N CYS A 16 1.931 -11.339 -2.469 1.00 0.00 N ATOM 215 CA CYS A 16 2.017 -10.181 -1.537 1.00 0.00 C ATOM 216 C CYS A 16 3.249 -10.325 -0.641 1.00 0.00 C ATOM 217 O CYS A 16 3.588 -9.436 0.112 1.00 0.00 O ATOM 218 CB CYS A 16 0.764 -10.123 -0.659 1.00 0.00 C ATOM 219 SG CYS A 16 0.219 -8.411 -0.503 1.00 0.00 S ATOM 0 H CYS A 16 1.548 -12.195 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 16 2.095 -9.265 -2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.029 -10.730 -1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.977 -10.539 0.326 1.00 0.00 H new ATOM 224 N THR A 17 3.911 -11.441 -0.701 1.00 0.00 N ATOM 225 CA THR A 17 5.108 -11.637 0.166 1.00 0.00 C ATOM 226 C THR A 17 4.642 -11.747 1.616 1.00 0.00 C ATOM 227 O THR A 17 3.534 -12.168 1.885 1.00 0.00 O ATOM 228 CB THR A 17 6.060 -10.443 0.022 1.00 0.00 C ATOM 229 OG1 THR A 17 5.737 -9.460 0.996 1.00 0.00 O ATOM 230 CG2 THR A 17 5.928 -9.842 -1.378 1.00 0.00 C ATOM 0 H THR A 17 3.679 -12.226 -1.310 1.00 0.00 H new ATOM 0 HA THR A 17 5.635 -12.544 -0.131 1.00 0.00 H new ATOM 0 HB THR A 17 7.086 -10.779 0.172 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.808 -9.172 0.875 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.606 -8.994 -1.475 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.181 -10.596 -2.123 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.903 -9.506 -1.535 1.00 0.00 H new ATOM 238 N LEU A 18 5.467 -11.382 2.559 1.00 0.00 N ATOM 239 CA LEU A 18 5.030 -11.487 3.980 1.00 0.00 C ATOM 240 C LEU A 18 5.493 -10.276 4.806 1.00 0.00 C ATOM 241 O LEU A 18 5.021 -10.065 5.905 1.00 0.00 O ATOM 242 CB LEU A 18 5.596 -12.771 4.591 1.00 0.00 C ATOM 243 CG LEU A 18 7.116 -12.653 4.711 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.510 -12.612 6.188 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.777 -13.861 4.041 1.00 0.00 C ATOM 0 H LEU A 18 6.410 -11.021 2.411 1.00 0.00 H new ATOM 0 HA LEU A 18 3.940 -11.509 3.999 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.156 -12.944 5.573 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.335 -13.628 3.969 1.00 0.00 H new ATOM 0 HG LEU A 18 7.448 -11.738 4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.593 -12.528 6.273 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.041 -11.752 6.666 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.177 -13.527 6.679 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.860 -13.777 4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.444 -14.776 4.531 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.497 -13.891 2.988 1.00 0.00 H new ATOM 257 N GLU A 19 6.399 -9.473 4.307 1.00 0.00 N ATOM 258 CA GLU A 19 6.846 -8.293 5.103 1.00 0.00 C ATOM 259 C GLU A 19 5.612 -7.586 5.664 1.00 0.00 C ATOM 260 O GLU A 19 4.683 -7.289 4.942 1.00 0.00 O ATOM 261 CB GLU A 19 7.625 -7.330 4.203 1.00 0.00 C ATOM 262 CG GLU A 19 8.947 -7.981 3.789 1.00 0.00 C ATOM 263 CD GLU A 19 9.079 -7.954 2.266 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.276 -7.289 1.632 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.982 -8.599 1.758 1.00 0.00 O ATOM 0 H GLU A 19 6.843 -9.582 3.395 1.00 0.00 H new ATOM 0 HA GLU A 19 7.492 -8.618 5.918 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.036 -7.083 3.320 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.816 -6.395 4.730 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.783 -7.451 4.246 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.986 -9.009 4.149 1.00 0.00 H new ATOM 272 N TYR A 20 5.578 -7.332 6.944 1.00 0.00 N ATOM 273 CA TYR A 20 4.379 -6.663 7.527 1.00 0.00 C ATOM 274 C TYR A 20 4.567 -5.145 7.557 1.00 0.00 C ATOM 275 O TYR A 20 4.934 -4.574 8.565 1.00 0.00 O ATOM 276 CB TYR A 20 4.138 -7.165 8.951 1.00 0.00 C ATOM 277 CG TYR A 20 2.812 -6.635 9.447 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.672 -6.730 8.637 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.723 -6.043 10.713 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.444 -6.235 9.094 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.495 -5.547 11.170 1.00 0.00 C ATOM 282 CZ TYR A 20 0.356 -5.643 10.362 1.00 0.00 C ATOM 283 OH TYR A 20 -0.853 -5.156 10.815 1.00 0.00 O ATOM 0 H TYR A 20 6.321 -7.556 7.606 1.00 0.00 H new ATOM 0 HA TYR A 20 3.520 -6.904 6.901 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.138 -8.255 8.970 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.944 -6.835 9.607 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.741 -7.185 7.660 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.601 -5.969 11.337 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.434 -6.309 8.470 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.427 -5.090 12.146 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.584 -5.679 10.423 1.00 0.00 H new ATOM 293 N ARG A 21 4.288 -4.487 6.466 1.00 0.00 N ATOM 294 CA ARG A 21 4.413 -3.003 6.429 1.00 0.00 C ATOM 295 C ARG A 21 3.004 -2.418 6.314 1.00 0.00 C ATOM 296 O ARG A 21 2.538 -2.132 5.230 1.00 0.00 O ATOM 297 CB ARG A 21 5.246 -2.585 5.214 1.00 0.00 C ATOM 298 CG ARG A 21 6.333 -3.630 4.956 1.00 0.00 C ATOM 299 CD ARG A 21 7.323 -3.640 6.123 1.00 0.00 C ATOM 300 NE ARG A 21 8.621 -3.059 5.678 1.00 0.00 N ATOM 301 CZ ARG A 21 9.743 -3.525 6.156 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.804 -3.941 7.392 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.805 -3.575 5.398 1.00 0.00 N ATOM 0 H ARG A 21 3.977 -4.916 5.594 1.00 0.00 H new ATOM 0 HA ARG A 21 4.905 -2.639 7.331 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.606 -2.487 4.337 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.699 -1.609 5.389 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.883 -4.616 4.839 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.854 -3.405 4.026 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.923 -3.066 6.958 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.472 -4.659 6.479 1.00 0.00 H new ATOM 0 HE ARG A 21 8.633 -2.297 5.000 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.975 -3.902 7.985 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.681 -4.305 7.765 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.758 -3.250 4.432 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.682 -3.939 5.772 1.00 0.00 H new ATOM 317 N PRO A 22 2.356 -2.276 7.437 1.00 0.00 N ATOM 318 CA PRO A 22 0.975 -1.768 7.485 1.00 0.00 C ATOM 319 C PRO A 22 0.904 -0.332 6.991 1.00 0.00 C ATOM 320 O PRO A 22 1.284 0.590 7.680 1.00 0.00 O ATOM 321 CB PRO A 22 0.587 -1.900 8.963 1.00 0.00 C ATOM 322 CG PRO A 22 1.915 -1.979 9.749 1.00 0.00 C ATOM 323 CD PRO A 22 2.949 -2.552 8.762 1.00 0.00 C ATOM 0 HA PRO A 22 0.292 -2.317 6.837 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.008 -1.046 9.288 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.018 -2.791 9.129 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.218 -0.995 10.106 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.814 -2.619 10.626 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.920 -2.070 8.875 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.103 -3.620 8.918 1.00 0.00 H new ATOM 331 N LEU A 23 0.424 -0.135 5.789 1.00 0.00 N ATOM 332 CA LEU A 23 0.341 1.244 5.256 1.00 0.00 C ATOM 333 C LEU A 23 -1.091 1.743 5.369 1.00 0.00 C ATOM 334 O LEU A 23 -2.028 1.091 4.954 1.00 0.00 O ATOM 335 CB LEU A 23 0.779 1.231 3.801 1.00 0.00 C ATOM 336 CG LEU A 23 2.040 0.383 3.689 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.825 -0.713 2.654 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.208 1.267 3.269 1.00 0.00 C ATOM 0 H LEU A 23 0.090 -0.868 5.163 1.00 0.00 H new ATOM 0 HA LEU A 23 0.991 1.909 5.825 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.011 0.823 3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.972 2.246 3.453 1.00 0.00 H new ATOM 0 HG LEU A 23 2.261 -0.073 4.654 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.727 -1.320 2.574 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.990 -1.343 2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.604 -0.262 1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.111 0.662 3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.990 1.724 2.304 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.360 2.048 4.014 1.00 0.00 H new ATOM 350 N CYS A 24 -1.266 2.897 5.934 1.00 0.00 N ATOM 351 CA CYS A 24 -2.637 3.449 6.085 1.00 0.00 C ATOM 352 C CYS A 24 -3.018 4.189 4.806 1.00 0.00 C ATOM 353 O CYS A 24 -2.298 5.041 4.343 1.00 0.00 O ATOM 354 CB CYS A 24 -2.651 4.426 7.274 1.00 0.00 C ATOM 355 SG CYS A 24 -3.977 5.656 7.100 1.00 0.00 S ATOM 0 H CYS A 24 -0.518 3.486 6.300 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.351 2.645 6.265 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.786 3.871 8.202 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.688 4.933 7.343 1.00 0.00 H new ATOM 360 N GLY A 25 -4.158 3.901 4.258 1.00 0.00 N ATOM 361 CA GLY A 25 -4.594 4.634 3.043 1.00 0.00 C ATOM 362 C GLY A 25 -4.704 6.116 3.423 1.00 0.00 C ATOM 363 O GLY A 25 -4.455 6.477 4.553 1.00 0.00 O ATOM 0 H GLY A 25 -4.807 3.191 4.597 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.878 4.497 2.233 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.553 4.255 2.688 1.00 0.00 H new ATOM 367 N SER A 26 -5.075 6.986 2.530 1.00 0.00 N ATOM 368 CA SER A 26 -5.183 8.416 2.939 1.00 0.00 C ATOM 369 C SER A 26 -6.582 8.670 3.505 1.00 0.00 C ATOM 370 O SER A 26 -6.909 9.770 3.907 1.00 0.00 O ATOM 371 CB SER A 26 -4.938 9.321 1.735 1.00 0.00 C ATOM 372 OG SER A 26 -5.289 10.658 2.072 1.00 0.00 O ATOM 0 H SER A 26 -5.304 6.780 1.558 1.00 0.00 H new ATOM 0 HA SER A 26 -4.435 8.636 3.701 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.891 9.272 1.436 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.529 8.981 0.884 1.00 0.00 H new ATOM 0 HG SER A 26 -5.957 10.650 2.789 1.00 0.00 H new ATOM 378 N ASP A 27 -7.407 7.658 3.551 1.00 0.00 N ATOM 379 CA ASP A 27 -8.778 7.835 4.101 1.00 0.00 C ATOM 380 C ASP A 27 -8.862 7.146 5.467 1.00 0.00 C ATOM 381 O ASP A 27 -9.587 7.592 6.331 1.00 0.00 O ATOM 382 CB ASP A 27 -9.803 7.222 3.144 1.00 0.00 C ATOM 383 CG ASP A 27 -9.505 5.735 2.958 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.475 5.426 2.383 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.314 4.932 3.394 1.00 0.00 O ATOM 0 H ASP A 27 -7.188 6.715 3.230 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.994 8.897 4.214 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.810 7.355 3.540 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.769 7.733 2.182 1.00 0.00 H new ATOM 390 N ASN A 28 -8.102 6.078 5.653 1.00 0.00 N ATOM 391 CA ASN A 28 -8.073 5.322 6.961 1.00 0.00 C ATOM 392 C ASN A 28 -8.189 3.808 6.712 1.00 0.00 C ATOM 393 O ASN A 28 -8.813 3.097 7.473 1.00 0.00 O ATOM 394 CB ASN A 28 -9.213 5.759 7.894 1.00 0.00 C ATOM 395 CG ASN A 28 -9.161 4.941 9.187 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.107 4.767 9.766 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.261 4.430 9.669 1.00 0.00 N ATOM 0 H ASN A 28 -7.488 5.692 4.936 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.120 5.549 7.440 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.124 6.822 8.120 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.175 5.617 7.401 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.235 3.885 10.531 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.146 4.575 9.184 1.00 0.00 H new ATOM 404 N LYS A 29 -7.592 3.298 5.667 1.00 0.00 N ATOM 405 CA LYS A 29 -7.681 1.823 5.417 1.00 0.00 C ATOM 406 C LYS A 29 -6.299 1.184 5.587 1.00 0.00 C ATOM 407 O LYS A 29 -5.450 1.275 4.724 1.00 0.00 O ATOM 408 CB LYS A 29 -8.195 1.548 3.999 1.00 0.00 C ATOM 409 CG LYS A 29 -8.961 2.763 3.478 1.00 0.00 C ATOM 410 CD LYS A 29 -9.805 2.357 2.270 1.00 0.00 C ATOM 411 CE LYS A 29 -8.884 2.054 1.088 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.389 2.755 -0.125 1.00 0.00 N ATOM 0 H LYS A 29 -7.053 3.828 4.982 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.377 1.392 6.136 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.359 1.323 3.337 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.844 0.672 4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.601 3.166 4.263 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.264 3.553 3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.407 1.481 2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.497 3.158 2.010 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.868 2.378 1.312 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.844 0.979 0.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.763 2.550 -0.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.351 2.425 -0.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.405 3.780 0.048 1.00 0.00 H new ATOM 426 N THR A 30 -6.069 0.537 6.700 1.00 0.00 N ATOM 427 CA THR A 30 -4.743 -0.108 6.937 1.00 0.00 C ATOM 428 C THR A 30 -4.601 -1.358 6.065 1.00 0.00 C ATOM 429 O THR A 30 -5.473 -2.202 6.024 1.00 0.00 O ATOM 430 CB THR A 30 -4.634 -0.523 8.410 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.467 0.634 9.216 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.433 -1.461 8.600 1.00 0.00 C ATOM 0 H THR A 30 -6.744 0.427 7.457 1.00 0.00 H new ATOM 0 HA THR A 30 -3.957 0.604 6.685 1.00 0.00 H new ATOM 0 HB THR A 30 -5.545 -1.044 8.705 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.103 0.608 9.961 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.361 -1.752 9.648 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.565 -2.351 7.984 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.519 -0.947 8.303 1.00 0.00 H new ATOM 440 N TYR A 31 -3.492 -1.494 5.391 1.00 0.00 N ATOM 441 CA TYR A 31 -3.273 -2.700 4.547 1.00 0.00 C ATOM 442 C TYR A 31 -2.109 -3.486 5.143 1.00 0.00 C ATOM 443 O TYR A 31 -1.133 -2.917 5.588 1.00 0.00 O ATOM 444 CB TYR A 31 -2.965 -2.278 3.116 1.00 0.00 C ATOM 445 CG TYR A 31 -4.273 -2.059 2.394 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.921 -0.819 2.469 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.848 -3.101 1.656 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.139 -0.622 1.806 1.00 0.00 C ATOM 449 CE2 TYR A 31 -6.065 -2.904 0.994 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.711 -1.665 1.069 1.00 0.00 C ATOM 451 OH TYR A 31 -7.912 -1.471 0.417 1.00 0.00 O ATOM 0 H TYR A 31 -2.727 -0.819 5.389 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.166 -3.325 4.527 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.370 -1.365 3.109 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.377 -3.045 2.612 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.481 -0.014 3.039 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.351 -4.058 1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.637 0.335 1.864 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.506 -3.709 0.425 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.168 -2.294 -0.048 1.00 0.00 H new ATOM 461 N GLY A 32 -2.223 -4.786 5.195 1.00 0.00 N ATOM 462 CA GLY A 32 -1.147 -5.604 5.814 1.00 0.00 C ATOM 463 C GLY A 32 0.239 -5.124 5.388 1.00 0.00 C ATOM 464 O GLY A 32 1.094 -4.890 6.218 1.00 0.00 O ATOM 0 H GLY A 32 -3.017 -5.315 4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.232 -5.556 6.900 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.274 -6.649 5.530 1.00 0.00 H new ATOM 468 N ASN A 33 0.494 -4.984 4.116 1.00 0.00 N ATOM 469 CA ASN A 33 1.856 -4.531 3.711 1.00 0.00 C ATOM 470 C ASN A 33 1.815 -3.718 2.421 1.00 0.00 C ATOM 471 O ASN A 33 0.779 -3.280 1.974 1.00 0.00 O ATOM 472 CB ASN A 33 2.774 -5.744 3.536 1.00 0.00 C ATOM 473 CG ASN A 33 2.091 -6.811 2.687 1.00 0.00 C ATOM 474 OD1 ASN A 33 0.900 -6.754 2.451 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.808 -7.792 2.214 1.00 0.00 N ATOM 0 H ASN A 33 -0.163 -5.158 3.356 1.00 0.00 H new ATOM 0 HA ASN A 33 2.246 -3.887 4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.707 -5.437 3.063 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.032 -6.157 4.511 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.370 -8.515 1.644 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.807 -7.836 2.414 1.00 0.00 H new ATOM 482 N LYS A 34 2.964 -3.493 1.854 1.00 0.00 N ATOM 483 CA LYS A 34 3.079 -2.687 0.618 1.00 0.00 C ATOM 484 C LYS A 34 2.217 -3.250 -0.508 1.00 0.00 C ATOM 485 O LYS A 34 1.486 -2.523 -1.140 1.00 0.00 O ATOM 486 CB LYS A 34 4.544 -2.690 0.184 1.00 0.00 C ATOM 487 CG LYS A 34 5.202 -4.038 0.520 1.00 0.00 C ATOM 488 CD LYS A 34 6.111 -4.468 -0.635 1.00 0.00 C ATOM 489 CE LYS A 34 5.277 -5.139 -1.726 1.00 0.00 C ATOM 490 NZ LYS A 34 5.227 -6.609 -1.482 1.00 0.00 N ATOM 0 H LYS A 34 3.852 -3.846 2.210 1.00 0.00 H new ATOM 0 HA LYS A 34 2.730 -1.675 0.825 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.612 -2.502 -0.888 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.079 -1.883 0.684 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.781 -3.952 1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.437 -4.794 0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.631 -3.601 -1.043 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.874 -5.156 -0.273 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.268 -4.726 -1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.710 -4.937 -2.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.325 -7.114 -2.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.004 -6.882 -0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.317 -6.857 -1.044 1.00 0.00 H new ATOM 504 N CYS A 35 2.307 -4.513 -0.795 1.00 0.00 N ATOM 505 CA CYS A 35 1.496 -5.065 -1.900 1.00 0.00 C ATOM 506 C CYS A 35 0.005 -4.944 -1.558 1.00 0.00 C ATOM 507 O CYS A 35 -0.763 -4.426 -2.333 1.00 0.00 O ATOM 508 CB CYS A 35 1.882 -6.520 -2.117 1.00 0.00 C ATOM 509 SG CYS A 35 1.943 -7.369 -0.529 1.00 0.00 S ATOM 0 H CYS A 35 2.906 -5.183 -0.313 1.00 0.00 H new ATOM 0 HA CYS A 35 1.683 -4.506 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.159 -7.005 -2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.852 -6.580 -2.611 1.00 0.00 H new ATOM 514 N ASN A 36 -0.418 -5.404 -0.410 1.00 0.00 N ATOM 515 CA ASN A 36 -1.864 -5.286 -0.058 1.00 0.00 C ATOM 516 C ASN A 36 -2.306 -3.817 -0.135 1.00 0.00 C ATOM 517 O ASN A 36 -3.443 -3.516 -0.436 1.00 0.00 O ATOM 518 CB ASN A 36 -2.090 -5.787 1.368 1.00 0.00 C ATOM 519 CG ASN A 36 -2.529 -7.250 1.331 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.675 -7.551 1.059 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.654 -8.174 1.595 1.00 0.00 N ATOM 0 H ASN A 36 0.169 -5.852 0.294 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.444 -5.884 -0.762 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.174 -5.686 1.950 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.850 -5.181 1.862 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.928 -9.156 1.574 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.694 -7.917 1.823 1.00 0.00 H new ATOM 528 N PHE A 37 -1.417 -2.902 0.157 1.00 0.00 N ATOM 529 CA PHE A 37 -1.776 -1.450 0.136 1.00 0.00 C ATOM 530 C PHE A 37 -1.827 -0.930 -1.272 1.00 0.00 C ATOM 531 O PHE A 37 -2.598 -0.055 -1.619 1.00 0.00 O ATOM 532 CB PHE A 37 -0.708 -0.663 0.883 1.00 0.00 C ATOM 533 CG PHE A 37 -1.173 0.751 1.053 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.268 1.067 1.850 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.503 1.742 0.350 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.698 2.395 1.947 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.915 3.068 0.438 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.017 3.403 1.236 1.00 0.00 C ATOM 0 H PHE A 37 -0.449 -3.100 0.411 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.754 -1.334 0.603 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.518 -1.116 1.856 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.232 -0.686 0.331 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.785 0.289 2.393 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.343 1.483 -0.269 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.548 2.646 2.564 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.387 3.837 -0.107 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.343 4.430 1.306 1.00 0.00 H new ATOM 548 N CYS A 38 -0.982 -1.442 -2.068 1.00 0.00 N ATOM 549 CA CYS A 38 -0.927 -0.958 -3.470 1.00 0.00 C ATOM 550 C CYS A 38 -2.109 -1.507 -4.267 1.00 0.00 C ATOM 551 O CYS A 38 -2.803 -0.765 -4.918 1.00 0.00 O ATOM 552 CB CYS A 38 0.377 -1.367 -4.151 1.00 0.00 C ATOM 553 SG CYS A 38 0.272 -0.894 -5.885 1.00 0.00 S ATOM 0 H CYS A 38 -0.317 -2.177 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.976 0.131 -3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.226 -0.878 -3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.535 -2.442 -4.058 1.00 0.00 H new ATOM 558 N ASN A 39 -2.349 -2.792 -4.230 1.00 0.00 N ATOM 559 CA ASN A 39 -3.501 -3.354 -5.001 1.00 0.00 C ATOM 560 C ASN A 39 -4.681 -2.397 -4.861 1.00 0.00 C ATOM 561 O ASN A 39 -5.494 -2.249 -5.751 1.00 0.00 O ATOM 562 CB ASN A 39 -3.887 -4.729 -4.443 1.00 0.00 C ATOM 563 CG ASN A 39 -2.641 -5.606 -4.309 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.556 -5.194 -4.656 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.755 -6.809 -3.815 1.00 0.00 N ATOM 0 H ASN A 39 -1.802 -3.473 -3.704 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.226 -3.469 -6.049 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.368 -4.615 -3.472 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.610 -5.209 -5.102 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.930 -7.402 -3.721 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.669 -7.156 -3.523 1.00 0.00 H new ATOM 572 N ALA A 40 -4.746 -1.713 -3.753 1.00 0.00 N ATOM 573 CA ALA A 40 -5.832 -0.726 -3.547 1.00 0.00 C ATOM 574 C ALA A 40 -5.497 0.514 -4.377 1.00 0.00 C ATOM 575 O ALA A 40 -6.302 1.004 -5.144 1.00 0.00 O ATOM 576 CB ALA A 40 -5.898 -0.356 -2.061 1.00 0.00 C ATOM 0 H ALA A 40 -4.087 -1.799 -2.979 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.795 -1.135 -3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.695 0.370 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.099 -1.251 -1.472 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.946 0.076 -1.751 1.00 0.00 H new ATOM 582 N VAL A 41 -4.298 1.008 -4.233 1.00 0.00 N ATOM 583 CA VAL A 41 -3.866 2.204 -5.011 1.00 0.00 C ATOM 584 C VAL A 41 -4.086 1.961 -6.507 1.00 0.00 C ATOM 585 O VAL A 41 -4.801 2.686 -7.169 1.00 0.00 O ATOM 586 CB VAL A 41 -2.373 2.436 -4.770 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.890 3.619 -5.614 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.134 2.723 -3.287 1.00 0.00 C ATOM 0 H VAL A 41 -3.591 0.630 -3.602 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.446 3.070 -4.693 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.817 1.544 -5.058 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.826 3.780 -5.439 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.056 3.404 -6.670 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.444 4.515 -5.335 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.070 2.888 -3.115 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.691 3.613 -2.994 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.470 1.873 -2.693 1.00 0.00 H new ATOM 598 N VAL A 42 -3.442 0.962 -7.042 1.00 0.00 N ATOM 599 CA VAL A 42 -3.555 0.654 -8.484 1.00 0.00 C ATOM 600 C VAL A 42 -4.996 0.270 -8.861 1.00 0.00 C ATOM 601 O VAL A 42 -5.422 0.500 -9.976 1.00 0.00 O ATOM 602 CB VAL A 42 -2.595 -0.499 -8.791 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.912 -1.703 -7.906 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.720 -0.890 -10.256 1.00 0.00 C ATOM 0 H VAL A 42 -2.829 0.334 -6.522 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.296 1.535 -9.071 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.575 -0.174 -8.587 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.222 -2.515 -8.135 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.807 -1.422 -6.858 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.934 -2.032 -8.092 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.036 -1.711 -10.473 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.743 -1.206 -10.462 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.471 -0.034 -10.884 1.00 0.00 H new ATOM 614 N GLU A 43 -5.761 -0.298 -7.962 1.00 0.00 N ATOM 615 CA GLU A 43 -7.165 -0.660 -8.327 1.00 0.00 C ATOM 616 C GLU A 43 -8.099 0.490 -7.955 1.00 0.00 C ATOM 617 O GLU A 43 -9.306 0.372 -8.026 1.00 0.00 O ATOM 618 CB GLU A 43 -7.598 -1.938 -7.600 1.00 0.00 C ATOM 619 CG GLU A 43 -8.588 -2.706 -8.478 1.00 0.00 C ATOM 620 CD GLU A 43 -9.863 -2.993 -7.682 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.348 -2.084 -7.029 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.334 -4.118 -7.739 1.00 0.00 O ATOM 0 H GLU A 43 -5.481 -0.524 -7.008 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.215 -0.840 -9.401 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.729 -2.559 -7.382 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.059 -1.689 -6.644 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.826 -2.125 -9.369 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.140 -3.640 -8.817 1.00 0.00 H new ATOM 629 N SER A 44 -7.548 1.603 -7.556 1.00 0.00 N ATOM 630 CA SER A 44 -8.402 2.764 -7.176 1.00 0.00 C ATOM 631 C SER A 44 -7.976 4.000 -7.973 1.00 0.00 C ATOM 632 O SER A 44 -8.496 5.081 -7.784 1.00 0.00 O ATOM 633 CB SER A 44 -8.243 3.046 -5.681 1.00 0.00 C ATOM 634 OG SER A 44 -7.026 3.749 -5.461 1.00 0.00 O ATOM 0 H SER A 44 -6.543 1.759 -7.477 1.00 0.00 H new ATOM 0 HA SER A 44 -9.444 2.532 -7.396 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.086 3.634 -5.319 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.242 2.111 -5.121 1.00 0.00 H new ATOM 0 HG SER A 44 -6.294 3.288 -5.921 1.00 0.00 H new ATOM 640 N ASN A 45 -7.030 3.851 -8.860 1.00 0.00 N ATOM 641 CA ASN A 45 -6.570 5.019 -9.661 1.00 0.00 C ATOM 642 C ASN A 45 -5.674 5.906 -8.796 1.00 0.00 C ATOM 643 O ASN A 45 -5.237 6.960 -9.213 1.00 0.00 O ATOM 644 CB ASN A 45 -7.780 5.826 -10.140 1.00 0.00 C ATOM 645 CG ASN A 45 -7.604 6.180 -11.617 1.00 0.00 C ATOM 646 OD1 ASN A 45 -6.496 6.251 -12.109 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.658 6.407 -12.350 1.00 0.00 N ATOM 0 H ASN A 45 -6.556 2.971 -9.064 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.009 4.666 -10.526 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.694 5.249 -10.000 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.882 6.735 -9.547 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.552 6.644 -13.336 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.589 6.347 -11.937 1.00 0.00 H new ATOM 654 N GLY A 46 -5.393 5.487 -7.592 1.00 0.00 N ATOM 655 CA GLY A 46 -4.524 6.302 -6.701 1.00 0.00 C ATOM 656 C GLY A 46 -5.385 7.235 -5.850 1.00 0.00 C ATOM 657 O GLY A 46 -4.888 8.145 -5.215 1.00 0.00 O ATOM 0 H GLY A 46 -5.729 4.613 -7.188 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.934 5.650 -6.058 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.821 6.884 -7.297 1.00 0.00 H new ATOM 661 N THR A 47 -6.668 7.009 -5.815 1.00 0.00 N ATOM 662 CA THR A 47 -7.545 7.877 -4.982 1.00 0.00 C ATOM 663 C THR A 47 -7.426 7.435 -3.520 1.00 0.00 C ATOM 664 O THR A 47 -7.915 8.085 -2.618 1.00 0.00 O ATOM 665 CB THR A 47 -8.998 7.745 -5.449 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.825 8.586 -4.656 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.456 6.294 -5.308 1.00 0.00 C ATOM 0 H THR A 47 -7.145 6.265 -6.324 1.00 0.00 H new ATOM 0 HA THR A 47 -7.239 8.918 -5.080 1.00 0.00 H new ATOM 0 HB THR A 47 -9.071 8.043 -6.495 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.460 8.641 -3.748 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.490 6.205 -5.641 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.821 5.651 -5.918 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.384 5.990 -4.264 1.00 0.00 H new ATOM 675 N LEU A 48 -6.761 6.333 -3.287 1.00 0.00 N ATOM 676 CA LEU A 48 -6.578 5.832 -1.901 1.00 0.00 C ATOM 677 C LEU A 48 -5.354 6.514 -1.296 1.00 0.00 C ATOM 678 O LEU A 48 -5.451 7.317 -0.390 1.00 0.00 O ATOM 679 CB LEU A 48 -6.370 4.308 -1.965 1.00 0.00 C ATOM 680 CG LEU A 48 -5.538 3.813 -0.777 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.230 4.190 0.525 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.403 2.292 -0.861 1.00 0.00 C ATOM 0 H LEU A 48 -6.333 5.755 -4.010 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.448 6.052 -1.283 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.337 3.806 -1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.870 4.045 -2.897 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.550 4.273 -0.805 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.636 3.837 1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.333 5.274 0.582 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.218 3.730 0.559 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.812 1.932 -0.019 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.393 1.837 -0.831 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.908 2.022 -1.794 1.00 0.00 H new ATOM 694 N THR A 49 -4.208 6.185 -1.800 1.00 0.00 N ATOM 695 CA THR A 49 -2.955 6.778 -1.286 1.00 0.00 C ATOM 696 C THR A 49 -2.885 6.497 0.203 1.00 0.00 C ATOM 697 O THR A 49 -3.754 5.860 0.746 1.00 0.00 O ATOM 698 CB THR A 49 -2.952 8.283 -1.546 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.791 8.931 -0.601 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.456 8.566 -2.964 1.00 0.00 C ATOM 0 H THR A 49 -4.084 5.517 -2.561 1.00 0.00 H new ATOM 0 HA THR A 49 -2.089 6.346 -1.788 1.00 0.00 H new ATOM 0 HB THR A 49 -1.935 8.663 -1.446 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.710 8.606 -0.702 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.452 9.641 -3.144 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.804 8.075 -3.687 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.471 8.184 -3.072 1.00 0.00 H new ATOM 708 N LEU A 50 -1.855 6.918 0.868 1.00 0.00 N ATOM 709 CA LEU A 50 -1.760 6.624 2.304 1.00 0.00 C ATOM 710 C LEU A 50 -1.656 7.928 3.098 1.00 0.00 C ATOM 711 O LEU A 50 -1.431 8.990 2.553 1.00 0.00 O ATOM 712 CB LEU A 50 -0.567 5.672 2.473 1.00 0.00 C ATOM 713 CG LEU A 50 0.485 6.183 3.446 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.909 5.003 4.297 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.691 6.707 2.659 1.00 0.00 C ATOM 0 H LEU A 50 -1.079 7.451 0.475 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.648 6.132 2.701 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.931 4.704 2.819 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.102 5.509 1.501 1.00 0.00 H new ATOM 0 HG LEU A 50 0.093 6.990 4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.666 5.324 5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.045 4.612 4.834 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.322 4.223 3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.447 7.074 3.353 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.111 5.901 2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.374 7.519 2.005 1.00 0.00 H new ATOM 727 N SER A 51 -1.856 7.850 4.384 1.00 0.00 N ATOM 728 CA SER A 51 -1.818 9.056 5.234 1.00 0.00 C ATOM 729 C SER A 51 -0.609 8.956 6.154 1.00 0.00 C ATOM 730 O SER A 51 -0.124 9.937 6.682 1.00 0.00 O ATOM 731 CB SER A 51 -3.102 9.098 6.068 1.00 0.00 C ATOM 732 OG SER A 51 -3.789 10.317 5.827 1.00 0.00 O ATOM 0 H SER A 51 -2.047 6.982 4.884 1.00 0.00 H new ATOM 0 HA SER A 51 -1.744 9.960 4.629 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.741 8.253 5.813 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.862 9.008 7.127 1.00 0.00 H new ATOM 0 HG SER A 51 -4.611 10.340 6.360 1.00 0.00 H new ATOM 738 N HIS A 52 -0.118 7.765 6.346 1.00 0.00 N ATOM 739 CA HIS A 52 1.065 7.585 7.231 1.00 0.00 C ATOM 740 C HIS A 52 1.506 6.120 7.213 1.00 0.00 C ATOM 741 O HIS A 52 0.691 5.215 7.209 1.00 0.00 O ATOM 742 CB HIS A 52 0.696 7.985 8.662 1.00 0.00 C ATOM 743 CG HIS A 52 -0.366 7.056 9.182 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.214 6.347 10.363 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.598 6.705 8.689 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.327 5.612 10.540 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.203 5.794 9.549 1.00 0.00 N ATOM 0 H HIS A 52 -0.484 6.909 5.929 1.00 0.00 H new ATOM 0 HA HIS A 52 1.881 8.213 6.873 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.577 7.942 9.302 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.337 9.014 8.683 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.032 7.079 7.773 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.492 4.955 11.381 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.119 5.358 9.445 1.00 0.00 H new ATOM 755 N PHE A 53 2.789 5.877 7.208 1.00 0.00 N ATOM 756 CA PHE A 53 3.270 4.472 7.200 1.00 0.00 C ATOM 757 C PHE A 53 2.984 3.843 8.559 1.00 0.00 C ATOM 758 O PHE A 53 3.554 4.217 9.565 1.00 0.00 O ATOM 759 CB PHE A 53 4.771 4.437 6.934 1.00 0.00 C ATOM 760 CG PHE A 53 5.032 4.793 5.491 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.119 6.137 5.108 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.183 3.782 4.536 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.359 6.468 3.769 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.422 4.112 3.197 1.00 0.00 C ATOM 765 CZ PHE A 53 5.511 5.455 2.813 1.00 0.00 C ATOM 0 H PHE A 53 3.519 6.589 7.209 1.00 0.00 H new ATOM 0 HA PHE A 53 2.756 3.917 6.415 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.285 5.138 7.592 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.167 3.446 7.153 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.001 6.918 5.845 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.115 2.746 4.832 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.427 7.504 3.473 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.538 3.331 2.460 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.697 5.710 1.780 1.00 0.00 H new ATOM 775 N GLY A 54 2.095 2.899 8.596 1.00 0.00 N ATOM 776 CA GLY A 54 1.746 2.244 9.873 1.00 0.00 C ATOM 777 C GLY A 54 0.314 1.735 9.776 1.00 0.00 C ATOM 778 O GLY A 54 -0.334 1.855 8.756 1.00 0.00 O ATOM 0 H GLY A 54 1.589 2.550 7.782 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.429 1.419 10.075 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.843 2.948 10.699 1.00 0.00 H new ATOM 782 N LYS A 55 -0.186 1.185 10.832 1.00 0.00 N ATOM 783 CA LYS A 55 -1.590 0.679 10.810 1.00 0.00 C ATOM 784 C LYS A 55 -2.538 1.824 11.168 1.00 0.00 C ATOM 785 O LYS A 55 -2.714 2.161 12.322 1.00 0.00 O ATOM 786 CB LYS A 55 -1.787 -0.474 11.811 1.00 0.00 C ATOM 787 CG LYS A 55 -0.642 -0.517 12.828 1.00 0.00 C ATOM 788 CD LYS A 55 -1.048 -1.390 14.018 1.00 0.00 C ATOM 789 CE LYS A 55 -0.680 -2.847 13.734 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.926 -3.656 13.607 1.00 0.00 N ATOM 0 H LYS A 55 0.309 1.059 11.715 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.804 0.302 9.810 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.737 -0.351 12.332 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.838 -1.422 11.275 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.258 -0.916 12.361 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.405 0.491 13.167 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.545 -1.047 14.922 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.120 -1.303 14.197 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.095 -2.914 12.817 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.058 -3.240 14.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.678 -4.647 13.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.468 -3.601 14.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.503 -3.285 12.825 1.00 0.00 H new ATOM 804 N CYS A 56 -3.149 2.422 10.182 1.00 0.00 N ATOM 805 CA CYS A 56 -4.089 3.545 10.454 1.00 0.00 C ATOM 806 C CYS A 56 -4.960 3.208 11.665 1.00 0.00 C ATOM 807 O CYS A 56 -5.202 4.100 12.462 1.00 0.00 O ATOM 808 CB CYS A 56 -4.982 3.767 9.233 1.00 0.00 C ATOM 809 SG CYS A 56 -5.018 5.529 8.826 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.369 2.065 11.776 1.00 0.00 O ATOM 0 H CYS A 56 -3.037 2.180 9.197 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.518 4.450 10.661 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.606 3.194 8.385 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.991 3.409 9.437 1.00 0.00 H new