USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 365 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 THR OG1 : rot 180:sc= 0.0728 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.21 K(o=-0.036,f=-8.4!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.102 X(o=-0.036,f=-0.23) USER MOD Set 2.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 13 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 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0974 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= 1.06 F(o=-0.4,f=1.1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 166:sc= 0.0581 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=-2.4,f=-6.7!) USER MOD Single : A 44 SER OG : rot 120:sc= -2.59! USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0.23) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -2.96 X(o=-3,f=-2.7!) USER MOD Single : A 55 LYS NZ :NH3+ 159:sc= -0.423 (180deg=-1.22!) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 6.220 6.498 3.859 1.00 0.00 N ATOM 59 CA SER A 5 6.602 5.327 3.086 1.00 0.00 C ATOM 60 C SER A 5 6.243 4.047 3.852 1.00 0.00 C ATOM 61 O SER A 5 7.094 3.492 4.554 1.00 0.00 O ATOM 62 CB SER A 5 8.070 5.349 2.702 1.00 0.00 C ATOM 63 OG SER A 5 8.508 4.093 2.211 1.00 0.00 O ATOM 0 HA SER A 5 6.038 5.344 2.154 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.235 6.113 1.942 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.668 5.628 3.570 1.00 0.00 H new ATOM 0 HG SER A 5 9.457 4.148 1.973 1.00 0.00 H new ATOM 69 N VAL A 6 5.181 3.399 3.382 1.00 0.00 N ATOM 70 CA VAL A 6 4.971 1.971 3.624 1.00 0.00 C ATOM 71 C VAL A 6 6.122 1.165 3.038 1.00 0.00 C ATOM 72 O VAL A 6 6.977 1.694 2.329 1.00 0.00 O ATOM 73 CB VAL A 6 3.587 1.559 3.074 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.337 0.061 3.186 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.467 2.349 3.733 1.00 0.00 C ATOM 0 H VAL A 6 4.448 3.841 2.828 1.00 0.00 H new ATOM 0 HA VAL A 6 4.966 1.759 4.693 1.00 0.00 H new ATOM 0 HB VAL A 6 3.593 1.802 2.012 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.351 -0.174 2.786 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.097 -0.478 2.620 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.384 -0.238 4.233 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.508 2.033 3.322 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.478 2.169 4.808 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.611 3.412 3.542 1.00 0.00 H new ATOM 85 N ASP A 7 6.179 -0.110 3.416 1.00 0.00 N ATOM 86 CA ASP A 7 7.307 -0.957 3.056 1.00 0.00 C ATOM 87 C ASP A 7 6.860 -2.057 2.096 1.00 0.00 C ATOM 88 O ASP A 7 5.780 -2.628 2.255 1.00 0.00 O ATOM 89 CB ASP A 7 8.044 -1.469 4.292 1.00 0.00 C ATOM 90 CG ASP A 7 9.382 -0.791 4.517 1.00 0.00 C ATOM 91 OD1 ASP A 7 9.450 0.434 4.701 1.00 0.00 O ATOM 92 OD2 ASP A 7 10.392 -1.523 4.446 1.00 0.00 O ATOM 0 H ASP A 7 5.459 -0.575 3.969 1.00 0.00 H new ATOM 0 HA ASP A 7 8.043 -0.361 2.518 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.416 -1.317 5.170 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.201 -2.543 4.194 1.00 0.00 H new ATOM 97 N CYS A 8 7.579 -2.170 0.981 1.00 0.00 N ATOM 98 CA CYS A 8 7.077 -2.910 -0.174 1.00 0.00 C ATOM 99 C CYS A 8 8.197 -3.739 -0.792 1.00 0.00 C ATOM 100 O CYS A 8 8.282 -3.909 -2.007 1.00 0.00 O ATOM 101 CB CYS A 8 6.434 -1.976 -1.196 1.00 0.00 C ATOM 102 SG CYS A 8 5.129 -0.912 -0.533 1.00 0.00 S ATOM 0 H CYS A 8 8.505 -1.761 0.853 1.00 0.00 H new ATOM 0 HA CYS A 8 6.297 -3.592 0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.210 -1.347 -1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.018 -2.576 -2.005 1.00 0.00 H new ATOM 107 N SER A 9 9.189 -4.046 0.055 1.00 0.00 N ATOM 108 CA SER A 9 10.319 -4.855 -0.390 1.00 0.00 C ATOM 109 C SER A 9 9.896 -6.296 -0.643 1.00 0.00 C ATOM 110 O SER A 9 10.679 -7.097 -1.166 1.00 0.00 O ATOM 111 CB SER A 9 11.477 -4.784 0.597 1.00 0.00 C ATOM 112 OG SER A 9 12.657 -4.303 -0.022 1.00 0.00 O ATOM 0 H SER A 9 9.228 -3.751 1.031 1.00 0.00 H new ATOM 0 HA SER A 9 10.670 -4.440 -1.335 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.209 -4.132 1.428 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.661 -5.774 1.015 1.00 0.00 H new ATOM 0 HG SER A 9 13.381 -4.267 0.637 1.00 0.00 H new ATOM 118 N GLU A 10 8.760 -6.680 -0.072 1.00 0.00 N ATOM 119 CA GLU A 10 8.462 -8.098 0.157 1.00 0.00 C ATOM 120 C GLU A 10 7.374 -8.559 -0.805 1.00 0.00 C ATOM 121 O GLU A 10 6.489 -9.336 -0.444 1.00 0.00 O ATOM 122 CB GLU A 10 8.012 -8.215 1.620 1.00 0.00 C ATOM 123 CG GLU A 10 8.743 -7.689 2.719 1.00 0.00 C ATOM 124 CD GLU A 10 8.774 -6.194 2.868 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.626 -5.695 2.772 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.788 -5.525 2.702 1.00 0.00 O ATOM 0 H GLU A 10 8.032 -6.038 0.241 1.00 0.00 H new ATOM 0 HA GLU A 10 9.330 -8.733 -0.022 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.020 -7.766 1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.890 -9.280 1.817 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.329 -8.112 3.634 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.771 -8.043 2.642 1.00 0.00 H new ATOM 133 N TYR A 11 7.359 -7.950 -1.989 1.00 0.00 N ATOM 134 CA TYR A 11 6.180 -8.011 -2.856 1.00 0.00 C ATOM 135 C TYR A 11 6.621 -8.213 -4.309 1.00 0.00 C ATOM 136 O TYR A 11 7.740 -7.830 -4.666 1.00 0.00 O ATOM 137 CB TYR A 11 5.333 -6.733 -2.710 1.00 0.00 C ATOM 138 CG TYR A 11 4.690 -6.583 -1.339 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.484 -6.275 -0.233 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.394 -7.051 -1.102 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.989 -6.360 1.064 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.869 -7.107 0.189 1.00 0.00 C ATOM 143 CZ TYR A 11 3.667 -6.739 1.269 1.00 0.00 C ATOM 144 OH TYR A 11 3.251 -6.916 2.563 1.00 0.00 O ATOM 0 H TYR A 11 8.139 -7.414 -2.369 1.00 0.00 H new ATOM 0 HA TYR A 11 5.560 -8.856 -2.557 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.963 -5.865 -2.904 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.552 -6.736 -3.470 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.506 -5.963 -0.388 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.788 -7.375 -1.935 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.627 -6.133 1.906 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.852 -7.433 0.350 1.00 0.00 H new ATOM 0 HH TYR A 11 2.307 -7.179 2.570 1.00 0.00 H new ATOM 154 N PRO A 12 5.780 -8.820 -5.151 1.00 0.00 N ATOM 155 CA PRO A 12 4.345 -8.969 -4.865 1.00 0.00 C ATOM 156 C PRO A 12 4.085 -10.351 -4.294 1.00 0.00 C ATOM 157 O PRO A 12 4.998 -11.169 -4.157 1.00 0.00 O ATOM 158 CB PRO A 12 3.827 -8.565 -6.240 1.00 0.00 C ATOM 159 CG PRO A 12 4.973 -8.779 -7.218 1.00 0.00 C ATOM 160 CD PRO A 12 6.176 -9.272 -6.433 1.00 0.00 C ATOM 0 HA PRO A 12 3.846 -8.385 -4.091 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.962 -9.166 -6.520 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.506 -7.523 -6.242 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.692 -9.505 -7.981 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.211 -7.850 -7.735 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.300 -10.354 -6.482 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.113 -8.828 -6.769 1.00 0.00 H new ATOM 168 N LYS A 13 2.888 -10.519 -3.731 1.00 0.00 N ATOM 169 CA LYS A 13 2.541 -11.731 -3.009 1.00 0.00 C ATOM 170 C LYS A 13 1.576 -12.583 -3.839 1.00 0.00 C ATOM 171 O LYS A 13 1.268 -12.212 -4.982 1.00 0.00 O ATOM 172 CB LYS A 13 1.892 -11.430 -1.658 1.00 0.00 C ATOM 173 CG LYS A 13 2.808 -10.692 -0.680 1.00 0.00 C ATOM 174 CD LYS A 13 2.239 -10.608 0.723 1.00 0.00 C ATOM 175 CE LYS A 13 3.162 -11.037 1.791 1.00 0.00 C ATOM 176 NZ LYS A 13 2.762 -10.519 3.106 1.00 0.00 N ATOM 0 H LYS A 13 2.143 -9.823 -3.765 1.00 0.00 H new ATOM 0 HA LYS A 13 3.471 -12.272 -2.832 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.995 -10.832 -1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.571 -12.367 -1.203 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.773 -11.197 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.990 -9.684 -1.053 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.935 -9.579 0.916 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.339 -11.221 0.772 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.195 -12.126 1.825 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.170 -10.694 1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.437 -10.844 3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.755 -9.479 3.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.810 -10.866 3.341 1.00 0.00 H new ATOM 190 N PRO A 14 1.317 -13.845 -3.458 1.00 0.00 N ATOM 191 CA PRO A 14 0.307 -14.674 -4.113 1.00 0.00 C ATOM 192 C PRO A 14 -1.033 -14.530 -3.424 1.00 0.00 C ATOM 193 O PRO A 14 -2.080 -14.870 -3.989 1.00 0.00 O ATOM 194 CB PRO A 14 1.068 -15.993 -4.118 1.00 0.00 C ATOM 195 CG PRO A 14 2.207 -15.856 -3.124 1.00 0.00 C ATOM 196 CD PRO A 14 2.104 -14.491 -2.473 1.00 0.00 C ATOM 0 HA PRO A 14 -0.036 -14.445 -5.122 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.411 -16.817 -3.840 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.451 -16.213 -5.115 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.151 -16.642 -2.371 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.167 -15.965 -3.628 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.618 -14.523 -1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.075 -14.017 -2.330 1.00 0.00 H new ATOM 204 N ALA A 15 -0.993 -14.197 -2.137 1.00 0.00 N ATOM 205 CA ALA A 15 -2.194 -14.163 -1.315 1.00 0.00 C ATOM 206 C ALA A 15 -2.089 -13.064 -0.263 1.00 0.00 C ATOM 207 O ALA A 15 -0.995 -12.600 0.060 1.00 0.00 O ATOM 208 CB ALA A 15 -2.429 -15.524 -0.665 1.00 0.00 C ATOM 0 H ALA A 15 -0.138 -13.946 -1.641 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.049 -13.938 -1.952 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.330 -15.484 -0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.549 -16.281 -1.440 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.575 -15.780 -0.037 1.00 0.00 H new ATOM 214 N CYS A 16 -3.245 -12.515 0.105 1.00 0.00 N ATOM 215 CA CYS A 16 -3.288 -11.294 0.900 1.00 0.00 C ATOM 216 C CYS A 16 -4.378 -11.391 1.964 1.00 0.00 C ATOM 217 O CYS A 16 -5.394 -12.059 1.761 1.00 0.00 O ATOM 218 CB CYS A 16 -3.481 -10.066 0.013 1.00 0.00 C ATOM 219 SG CYS A 16 -2.227 -9.875 -1.279 1.00 0.00 S ATOM 0 H CYS A 16 -4.160 -12.896 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.330 -11.179 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.463 -10.122 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.478 -9.175 0.641 1.00 0.00 H new ATOM 224 N THR A 17 -4.267 -10.535 2.977 1.00 0.00 N ATOM 225 CA THR A 17 -5.388 -10.269 3.874 1.00 0.00 C ATOM 226 C THR A 17 -6.403 -9.357 3.191 1.00 0.00 C ATOM 227 O THR A 17 -6.086 -8.702 2.195 1.00 0.00 O ATOM 228 CB THR A 17 -4.906 -9.642 5.245 1.00 0.00 C ATOM 229 OG1 THR A 17 -3.784 -8.762 4.920 1.00 0.00 O ATOM 230 CG2 THR A 17 -4.535 -10.678 6.305 1.00 0.00 C ATOM 0 H THR A 17 -3.417 -10.016 3.196 1.00 0.00 H new ATOM 0 HA THR A 17 -5.866 -11.221 4.104 1.00 0.00 H new ATOM 0 HB THR A 17 -5.727 -9.092 5.704 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.447 -8.344 5.740 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.215 -10.169 7.214 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.402 -11.301 6.524 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.723 -11.303 5.934 1.00 0.00 H new ATOM 238 N LEU A 18 -7.663 -9.492 3.604 1.00 0.00 N ATOM 239 CA LEU A 18 -8.770 -8.941 2.819 1.00 0.00 C ATOM 240 C LEU A 18 -9.339 -7.698 3.482 1.00 0.00 C ATOM 241 O LEU A 18 -10.069 -6.923 2.859 1.00 0.00 O ATOM 242 CB LEU A 18 -9.790 -10.070 2.607 1.00 0.00 C ATOM 243 CG LEU A 18 -10.797 -10.308 3.720 1.00 0.00 C ATOM 244 CD1 LEU A 18 -11.967 -9.339 3.612 1.00 0.00 C ATOM 245 CD2 LEU A 18 -11.295 -11.745 3.628 1.00 0.00 C ATOM 0 H LEU A 18 -7.941 -9.969 4.462 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.438 -8.597 1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.341 -9.861 1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -9.240 -10.997 2.444 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.315 -10.140 4.683 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -12.673 -9.530 4.420 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.600 -8.315 3.686 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -12.466 -9.477 2.653 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.019 -11.931 4.421 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.769 -11.905 2.659 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.454 -12.429 3.737 1.00 0.00 H new ATOM 257 N GLU A 19 -9.212 -7.650 4.809 1.00 0.00 N ATOM 258 CA GLU A 19 -9.814 -6.586 5.597 1.00 0.00 C ATOM 259 C GLU A 19 -9.240 -5.229 5.181 1.00 0.00 C ATOM 260 O GLU A 19 -8.110 -5.157 4.691 1.00 0.00 O ATOM 261 CB GLU A 19 -9.524 -6.877 7.073 1.00 0.00 C ATOM 262 CG GLU A 19 -8.279 -6.639 7.712 1.00 0.00 C ATOM 263 CD GLU A 19 -7.322 -7.794 7.789 1.00 0.00 C ATOM 264 OE1 GLU A 19 -7.413 -8.798 7.103 1.00 0.00 O ATOM 265 OE2 GLU A 19 -6.314 -7.521 8.478 1.00 0.00 O ATOM 0 H GLU A 19 -8.696 -8.339 5.356 1.00 0.00 H new ATOM 0 HA GLU A 19 -10.891 -6.547 5.432 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.267 -6.318 7.642 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.741 -7.935 7.220 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.782 -5.821 7.191 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.479 -6.296 8.727 1.00 0.00 H new ATOM 272 N TYR A 20 -10.128 -4.242 5.083 1.00 0.00 N ATOM 273 CA TYR A 20 -9.857 -3.049 4.279 1.00 0.00 C ATOM 274 C TYR A 20 -9.099 -2.016 5.102 1.00 0.00 C ATOM 275 O TYR A 20 -9.644 -1.391 6.009 1.00 0.00 O ATOM 276 CB TYR A 20 -11.152 -2.468 3.693 1.00 0.00 C ATOM 277 CG TYR A 20 -10.965 -1.180 2.907 1.00 0.00 C ATOM 278 CD1 TYR A 20 -10.510 -1.233 1.588 1.00 0.00 C ATOM 279 CD2 TYR A 20 -11.521 0.021 3.358 1.00 0.00 C ATOM 280 CE1 TYR A 20 -10.510 -0.103 0.776 1.00 0.00 C ATOM 281 CE2 TYR A 20 -11.579 1.148 2.539 1.00 0.00 C ATOM 282 CZ TYR A 20 -11.019 1.092 1.264 1.00 0.00 C ATOM 283 OH TYR A 20 -10.990 2.184 0.442 1.00 0.00 O ATOM 0 H TYR A 20 -11.037 -4.243 5.547 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.226 -3.336 3.438 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -11.608 -3.214 3.042 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.854 -2.284 4.507 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.151 -2.170 1.190 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.914 0.077 4.362 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.116 -0.156 -0.228 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.052 2.054 2.889 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.378 2.954 0.907 1.00 0.00 H new ATOM 293 N ARG A 21 -7.856 -1.772 4.696 1.00 0.00 N ATOM 294 CA ARG A 21 -7.069 -0.681 5.266 1.00 0.00 C ATOM 295 C ARG A 21 -6.456 0.146 4.131 1.00 0.00 C ATOM 296 O ARG A 21 -5.422 -0.243 3.582 1.00 0.00 O ATOM 297 CB ARG A 21 -5.933 -1.228 6.153 1.00 0.00 C ATOM 298 CG ARG A 21 -6.267 -2.524 6.874 1.00 0.00 C ATOM 299 CD ARG A 21 -5.057 -3.143 7.491 1.00 0.00 C ATOM 300 NE ARG A 21 -4.220 -2.161 8.160 1.00 0.00 N ATOM 301 CZ ARG A 21 -4.288 -1.906 9.467 1.00 0.00 C ATOM 302 NH1 ARG A 21 -5.218 -2.462 10.239 1.00 0.00 N ATOM 303 NH2 ARG A 21 -3.417 -1.053 10.010 1.00 0.00 N ATOM 0 H ARG A 21 -7.373 -2.312 3.978 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.727 -0.063 5.877 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.050 -1.388 5.534 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.670 -0.472 6.893 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.010 -2.329 7.647 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.716 -3.226 6.171 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.365 -3.904 8.208 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.476 -3.648 6.720 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.545 -1.640 7.600 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.902 -3.101 9.834 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.247 -2.249 11.236 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.710 -0.605 9.426 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.458 -0.849 11.009 1.00 0.00 H new ATOM 317 N PRO A 22 -7.188 1.156 3.597 1.00 0.00 N ATOM 318 CA PRO A 22 -6.861 1.746 2.297 1.00 0.00 C ATOM 319 C PRO A 22 -5.463 2.339 2.342 1.00 0.00 C ATOM 320 O PRO A 22 -5.102 3.075 3.259 1.00 0.00 O ATOM 321 CB PRO A 22 -8.091 2.612 2.109 1.00 0.00 C ATOM 322 CG PRO A 22 -8.713 2.804 3.475 1.00 0.00 C ATOM 323 CD PRO A 22 -8.010 1.913 4.468 1.00 0.00 C ATOM 0 HA PRO A 22 -6.733 1.123 1.412 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.822 3.573 1.670 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.797 2.136 1.428 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.631 3.847 3.782 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.776 2.564 3.441 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.431 2.480 5.197 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.705 1.289 5.030 1.00 0.00 H new ATOM 331 N LEU A 23 -4.731 2.147 1.244 1.00 0.00 N ATOM 332 CA LEU A 23 -3.478 2.848 1.023 1.00 0.00 C ATOM 333 C LEU A 23 -3.429 3.426 -0.390 1.00 0.00 C ATOM 334 O LEU A 23 -3.868 2.776 -1.344 1.00 0.00 O ATOM 335 CB LEU A 23 -2.328 1.868 1.333 1.00 0.00 C ATOM 336 CG LEU A 23 -2.269 1.333 2.749 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.704 -0.126 2.812 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.855 1.473 3.298 1.00 0.00 C ATOM 0 H LEU A 23 -4.991 1.507 0.494 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.379 3.707 1.687 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.405 1.022 0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.384 2.368 1.116 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.958 1.918 3.358 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.650 -0.478 3.842 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.729 -0.216 2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.045 -0.729 2.187 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.820 1.086 4.317 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.164 0.909 2.672 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.568 2.524 3.299 1.00 0.00 H new ATOM 350 N CYS A 24 -3.278 4.750 -0.445 1.00 0.00 N ATOM 351 CA CYS A 24 -3.520 5.504 -1.669 1.00 0.00 C ATOM 352 C CYS A 24 -2.236 5.616 -2.482 1.00 0.00 C ATOM 353 O CYS A 24 -1.133 5.609 -1.942 1.00 0.00 O ATOM 354 CB CYS A 24 -4.120 6.874 -1.357 1.00 0.00 C ATOM 355 SG CYS A 24 -4.790 7.755 -2.785 1.00 0.00 S ATOM 0 H CYS A 24 -2.988 5.321 0.349 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.250 4.967 -2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.914 6.747 -0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.352 7.494 -0.894 1.00 0.00 H new ATOM 360 N GLY A 25 -2.408 5.890 -3.775 1.00 0.00 N ATOM 361 CA GLY A 25 -1.275 5.973 -4.686 1.00 0.00 C ATOM 362 C GLY A 25 -1.138 7.389 -5.237 1.00 0.00 C ATOM 363 O GLY A 25 -2.045 8.211 -5.104 1.00 0.00 O ATOM 0 H GLY A 25 -3.316 6.057 -4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.360 5.688 -4.166 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.408 5.268 -5.507 1.00 0.00 H new ATOM 367 N SER A 26 -0.151 7.549 -6.122 1.00 0.00 N ATOM 368 CA SER A 26 0.058 8.818 -6.802 1.00 0.00 C ATOM 369 C SER A 26 -0.801 8.893 -8.062 1.00 0.00 C ATOM 370 O SER A 26 -1.320 9.960 -8.404 1.00 0.00 O ATOM 371 CB SER A 26 1.529 9.046 -7.125 1.00 0.00 C ATOM 372 OG SER A 26 1.745 10.329 -7.684 1.00 0.00 O ATOM 0 H SER A 26 0.510 6.816 -6.380 1.00 0.00 H new ATOM 0 HA SER A 26 -0.250 9.616 -6.127 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.123 8.939 -6.217 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.872 8.282 -7.822 1.00 0.00 H new ATOM 0 HG SER A 26 2.698 10.445 -7.879 1.00 0.00 H new ATOM 378 N ASP A 27 -1.186 7.720 -8.556 1.00 0.00 N ATOM 379 CA ASP A 27 -2.227 7.615 -9.569 1.00 0.00 C ATOM 380 C ASP A 27 -3.540 8.195 -9.065 1.00 0.00 C ATOM 381 O ASP A 27 -4.388 8.634 -9.842 1.00 0.00 O ATOM 382 CB ASP A 27 -2.342 6.186 -10.103 1.00 0.00 C ATOM 383 CG ASP A 27 -2.777 5.192 -9.039 1.00 0.00 C ATOM 384 OD1 ASP A 27 -2.024 4.943 -8.079 1.00 0.00 O ATOM 385 OD2 ASP A 27 -4.008 4.957 -8.992 1.00 0.00 O ATOM 0 H ASP A 27 -0.789 6.825 -8.268 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.944 8.224 -10.428 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.057 6.167 -10.925 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.379 5.877 -10.510 1.00 0.00 H new ATOM 390 N ASN A 28 -3.650 8.306 -7.744 1.00 0.00 N ATOM 391 CA ASN A 28 -4.830 8.874 -7.117 1.00 0.00 C ATOM 392 C ASN A 28 -6.013 7.909 -7.221 1.00 0.00 C ATOM 393 O ASN A 28 -7.155 8.302 -6.966 1.00 0.00 O ATOM 394 CB ASN A 28 -5.130 10.283 -7.620 1.00 0.00 C ATOM 395 CG ASN A 28 -5.873 11.136 -6.608 1.00 0.00 C ATOM 396 OD1 ASN A 28 -5.333 12.321 -6.325 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -6.945 10.750 -6.118 1.00 0.00 N flip ATOM 0 H ASN A 28 -2.929 8.007 -7.087 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.629 9.000 -6.053 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.193 10.775 -7.882 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.721 10.217 -8.533 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.318 9.834 -6.366 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.453 11.349 -5.467 1.00 0.00 H new ATOM 404 N LYS A 29 -5.696 6.617 -7.264 1.00 0.00 N ATOM 405 CA LYS A 29 -6.655 5.579 -6.892 1.00 0.00 C ATOM 406 C LYS A 29 -6.233 4.915 -5.588 1.00 0.00 C ATOM 407 O LYS A 29 -5.159 5.177 -5.051 1.00 0.00 O ATOM 408 CB LYS A 29 -6.794 4.513 -7.976 1.00 0.00 C ATOM 409 CG LYS A 29 -7.206 5.055 -9.343 1.00 0.00 C ATOM 410 CD LYS A 29 -8.418 5.966 -9.287 1.00 0.00 C ATOM 411 CE LYS A 29 -9.635 5.339 -8.737 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.551 6.328 -8.154 1.00 0.00 N ATOM 0 H LYS A 29 -4.784 6.264 -7.552 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.622 6.066 -6.768 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.844 3.989 -8.078 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.531 3.777 -7.653 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.369 5.602 -9.777 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.419 4.219 -10.009 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.171 6.840 -8.684 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.633 6.324 -10.294 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.149 4.791 -9.527 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.355 4.612 -7.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.392 5.844 -7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.071 6.834 -7.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.840 7.008 -8.886 1.00 0.00 H new ATOM 426 N THR A 30 -7.127 4.084 -5.058 1.00 0.00 N ATOM 427 CA THR A 30 -6.928 3.482 -3.753 1.00 0.00 C ATOM 428 C THR A 30 -6.469 2.032 -3.900 1.00 0.00 C ATOM 429 O THR A 30 -6.736 1.386 -4.913 1.00 0.00 O ATOM 430 CB THR A 30 -8.224 3.562 -2.845 1.00 0.00 C ATOM 431 OG1 THR A 30 -9.209 4.362 -3.537 1.00 0.00 O ATOM 432 CG2 THR A 30 -7.950 4.024 -1.412 1.00 0.00 C ATOM 0 H THR A 30 -7.997 3.815 -5.518 1.00 0.00 H new ATOM 0 HA THR A 30 -6.150 4.057 -3.251 1.00 0.00 H new ATOM 0 HB THR A 30 -8.618 2.556 -2.701 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.022 4.424 -2.993 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.886 4.053 -0.854 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.262 3.329 -0.931 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.507 5.020 -1.429 1.00 0.00 H new ATOM 440 N TYR A 31 -6.087 1.453 -2.760 1.00 0.00 N ATOM 441 CA TYR A 31 -5.645 0.063 -2.737 1.00 0.00 C ATOM 442 C TYR A 31 -6.232 -0.665 -1.538 1.00 0.00 C ATOM 443 O TYR A 31 -6.293 -0.138 -0.429 1.00 0.00 O ATOM 444 CB TYR A 31 -4.104 -0.024 -2.743 1.00 0.00 C ATOM 445 CG TYR A 31 -3.470 0.417 -4.048 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.496 -0.426 -5.159 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.081 1.746 -4.243 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.046 0.001 -6.405 1.00 0.00 C ATOM 449 CE2 TYR A 31 -2.590 2.181 -5.475 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.607 1.309 -6.562 1.00 0.00 C ATOM 451 OH TYR A 31 -2.246 1.717 -7.817 1.00 0.00 O ATOM 0 H TYR A 31 -6.075 1.920 -1.853 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.008 -0.428 -3.640 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.712 0.591 -1.933 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.807 -1.052 -2.535 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.874 -1.432 -5.050 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.162 2.448 -3.426 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.038 -0.680 -7.243 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.201 3.183 -5.585 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.175 2.694 -7.836 1.00 0.00 H new ATOM 461 N GLY A 32 -6.577 -1.937 -1.747 1.00 0.00 N ATOM 462 CA GLY A 32 -7.371 -2.671 -0.767 1.00 0.00 C ATOM 463 C GLY A 32 -6.641 -2.749 0.571 1.00 0.00 C ATOM 464 O GLY A 32 -7.196 -2.377 1.609 1.00 0.00 O ATOM 0 H GLY A 32 -6.322 -2.473 -2.577 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.335 -2.181 -0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.573 -3.677 -1.136 1.00 0.00 H new ATOM 468 N ASN A 33 -5.312 -2.829 0.466 1.00 0.00 N ATOM 469 CA ASN A 33 -4.454 -2.756 1.642 1.00 0.00 C ATOM 470 C ASN A 33 -2.988 -2.688 1.219 1.00 0.00 C ATOM 471 O ASN A 33 -2.667 -2.069 0.197 1.00 0.00 O ATOM 472 CB ASN A 33 -4.774 -3.865 2.638 1.00 0.00 C ATOM 473 CG ASN A 33 -4.341 -5.244 2.181 1.00 0.00 C ATOM 474 OD1 ASN A 33 -3.749 -5.406 1.103 1.00 0.00 O ATOM 475 ND2 ASN A 33 -4.677 -6.262 2.976 1.00 0.00 N ATOM 0 H ASN A 33 -4.813 -2.944 -0.416 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.657 -1.833 2.184 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.289 -3.639 3.587 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.848 -3.875 2.823 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.447 -7.218 2.705 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.164 -6.084 3.855 1.00 0.00 H new ATOM 482 N LYS A 34 -2.109 -3.016 2.161 1.00 0.00 N ATOM 483 CA LYS A 34 -0.682 -2.791 1.986 1.00 0.00 C ATOM 484 C LYS A 34 -0.075 -3.897 1.115 1.00 0.00 C ATOM 485 O LYS A 34 0.808 -3.615 0.298 1.00 0.00 O ATOM 486 CB LYS A 34 0.060 -2.744 3.318 1.00 0.00 C ATOM 487 CG LYS A 34 -0.233 -3.929 4.239 1.00 0.00 C ATOM 488 CD LYS A 34 0.895 -4.944 4.278 1.00 0.00 C ATOM 489 CE LYS A 34 2.222 -4.385 4.591 1.00 0.00 C ATOM 490 NZ LYS A 34 2.904 -5.134 5.653 1.00 0.00 N ATOM 0 H LYS A 34 -2.362 -3.439 3.054 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.569 -1.823 1.499 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.132 -2.706 3.123 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.203 -1.822 3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.418 -3.561 5.248 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.147 -4.422 3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.654 -5.706 5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.947 -5.445 3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.838 -4.391 3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.113 -3.344 4.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.833 -4.705 5.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.330 -5.107 6.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.033 -6.122 5.354 1.00 0.00 H new ATOM 504 N CYS A 35 -0.850 -4.973 0.975 1.00 0.00 N ATOM 505 CA CYS A 35 -0.584 -5.984 -0.037 1.00 0.00 C ATOM 506 C CYS A 35 -0.874 -5.435 -1.430 1.00 0.00 C ATOM 507 O CYS A 35 -0.112 -5.665 -2.370 1.00 0.00 O ATOM 508 CB CYS A 35 -1.372 -7.264 0.236 1.00 0.00 C ATOM 509 SG CYS A 35 -0.700 -8.737 -0.572 1.00 0.00 S ATOM 0 H CYS A 35 -1.668 -5.163 1.554 1.00 0.00 H new ATOM 0 HA CYS A 35 0.474 -6.242 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.402 -7.436 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.401 -7.121 -0.093 1.00 0.00 H new ATOM 514 N ASN A 36 -2.068 -4.873 -1.587 1.00 0.00 N ATOM 515 CA ASN A 36 -2.583 -4.539 -2.911 1.00 0.00 C ATOM 516 C ASN A 36 -1.998 -3.212 -3.387 1.00 0.00 C ATOM 517 O ASN A 36 -1.632 -3.071 -4.556 1.00 0.00 O ATOM 518 CB ASN A 36 -4.106 -4.603 -2.957 1.00 0.00 C ATOM 519 CG ASN A 36 -4.648 -6.022 -2.921 1.00 0.00 C ATOM 520 OD1 ASN A 36 -4.867 -6.641 -3.973 1.00 0.00 O ATOM 521 ND2 ASN A 36 -4.736 -6.587 -1.717 1.00 0.00 N ATOM 0 H ASN A 36 -2.695 -4.640 -0.817 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.252 -5.294 -3.624 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.512 -4.045 -2.114 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.456 -4.110 -3.864 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.993 -7.570 -1.633 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.546 -6.036 -0.880 1.00 0.00 H new ATOM 528 N PHE A 37 -1.652 -2.369 -2.421 1.00 0.00 N ATOM 529 CA PHE A 37 -0.791 -1.211 -2.684 1.00 0.00 C ATOM 530 C PHE A 37 0.569 -1.679 -3.173 1.00 0.00 C ATOM 531 O PHE A 37 1.054 -1.240 -4.220 1.00 0.00 O ATOM 532 CB PHE A 37 -0.671 -0.267 -1.475 1.00 0.00 C ATOM 533 CG PHE A 37 0.314 0.855 -1.633 1.00 0.00 C ATOM 534 CD1 PHE A 37 -0.002 1.859 -2.551 1.00 0.00 C ATOM 535 CD2 PHE A 37 1.554 0.879 -0.993 1.00 0.00 C ATOM 536 CE1 PHE A 37 0.900 2.871 -2.841 1.00 0.00 C ATOM 537 CE2 PHE A 37 2.483 1.885 -1.279 1.00 0.00 C ATOM 538 CZ PHE A 37 2.170 2.846 -2.257 1.00 0.00 C ATOM 0 H PHE A 37 -1.951 -2.461 -1.450 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.263 -0.620 -3.469 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.653 0.160 -1.269 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.390 -0.856 -0.602 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.964 1.847 -3.042 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.798 0.114 -0.271 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.624 3.671 -3.512 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.427 1.923 -0.756 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.914 3.568 -2.558 1.00 0.00 H new ATOM 548 N CYS A 38 1.218 -2.532 -2.382 1.00 0.00 N ATOM 549 CA CYS A 38 2.642 -2.795 -2.572 1.00 0.00 C ATOM 550 C CYS A 38 2.863 -3.735 -3.750 1.00 0.00 C ATOM 551 O CYS A 38 3.874 -3.642 -4.449 1.00 0.00 O ATOM 552 CB CYS A 38 3.283 -3.326 -1.294 1.00 0.00 C ATOM 553 SG CYS A 38 3.531 -2.064 -0.015 1.00 0.00 S ATOM 0 H CYS A 38 0.787 -3.046 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 38 3.134 -1.851 -2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.657 -4.121 -0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.246 -3.773 -1.541 1.00 0.00 H new ATOM 558 N ASN A 39 1.817 -4.482 -4.095 1.00 0.00 N ATOM 559 CA ASN A 39 1.773 -5.192 -5.367 1.00 0.00 C ATOM 560 C ASN A 39 1.827 -4.198 -6.527 1.00 0.00 C ATOM 561 O ASN A 39 2.447 -4.474 -7.556 1.00 0.00 O ATOM 562 CB ASN A 39 0.599 -6.162 -5.435 1.00 0.00 C ATOM 563 CG ASN A 39 0.715 -7.325 -4.466 1.00 0.00 C ATOM 564 OD1 ASN A 39 1.806 -7.602 -3.942 1.00 0.00 O ATOM 565 ND2 ASN A 39 -0.431 -7.895 -4.091 1.00 0.00 N ATOM 0 H ASN A 39 0.990 -4.610 -3.511 1.00 0.00 H new ATOM 0 HA ASN A 39 2.658 -5.822 -5.454 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.323 -5.619 -5.229 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.519 -6.552 -6.450 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.435 -8.590 -3.345 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.304 -7.636 -4.551 1.00 0.00 H new ATOM 572 N ALA A 40 0.913 -3.231 -6.477 1.00 0.00 N ATOM 573 CA ALA A 40 0.699 -2.327 -7.598 1.00 0.00 C ATOM 574 C ALA A 40 1.886 -1.382 -7.758 1.00 0.00 C ATOM 575 O ALA A 40 2.153 -0.874 -8.844 1.00 0.00 O ATOM 576 CB ALA A 40 -0.600 -1.551 -7.413 1.00 0.00 C ATOM 0 H ALA A 40 0.311 -3.056 -5.672 1.00 0.00 H new ATOM 0 HA ALA A 40 0.614 -2.916 -8.511 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.746 -0.879 -8.259 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.435 -2.249 -7.355 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.548 -0.969 -6.493 1.00 0.00 H new ATOM 582 N VAL A 41 2.724 -1.363 -6.722 1.00 0.00 N ATOM 583 CA VAL A 41 3.979 -0.625 -6.775 1.00 0.00 C ATOM 584 C VAL A 41 5.076 -1.483 -7.392 1.00 0.00 C ATOM 585 O VAL A 41 5.768 -1.066 -8.320 1.00 0.00 O ATOM 586 CB VAL A 41 4.337 -0.081 -5.375 1.00 0.00 C ATOM 587 CG1 VAL A 41 5.687 0.626 -5.349 1.00 0.00 C ATOM 588 CG2 VAL A 41 3.242 0.820 -4.828 1.00 0.00 C ATOM 0 H VAL A 41 2.555 -1.849 -5.841 1.00 0.00 H new ATOM 0 HA VAL A 41 3.869 0.243 -7.426 1.00 0.00 H new ATOM 0 HB VAL A 41 4.419 -0.950 -4.722 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.889 0.989 -4.341 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.469 -0.072 -5.647 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.670 1.468 -6.041 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.529 1.184 -3.841 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.098 1.667 -5.499 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.312 0.257 -4.750 1.00 0.00 H new ATOM 598 N VAL A 42 5.283 -2.655 -6.798 1.00 0.00 N ATOM 599 CA VAL A 42 6.372 -3.529 -7.209 1.00 0.00 C ATOM 600 C VAL A 42 6.133 -4.075 -8.611 1.00 0.00 C ATOM 601 O VAL A 42 7.082 -4.333 -9.357 1.00 0.00 O ATOM 602 CB VAL A 42 6.605 -4.628 -6.148 1.00 0.00 C ATOM 603 CG1 VAL A 42 5.371 -5.493 -5.923 1.00 0.00 C ATOM 604 CG2 VAL A 42 7.815 -5.483 -6.482 1.00 0.00 C ATOM 0 H VAL A 42 4.713 -3.018 -6.034 1.00 0.00 H new ATOM 0 HA VAL A 42 7.296 -2.954 -7.269 1.00 0.00 H new ATOM 0 HB VAL A 42 6.808 -4.110 -5.211 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.589 -6.249 -5.168 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.546 -4.868 -5.582 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.094 -5.982 -6.857 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.946 -6.244 -5.713 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.664 -5.965 -7.448 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.704 -4.854 -6.525 1.00 0.00 H new ATOM 614 N GLU A 43 4.876 -4.031 -9.040 1.00 0.00 N ATOM 615 CA GLU A 43 4.536 -4.234 -10.442 1.00 0.00 C ATOM 616 C GLU A 43 4.790 -2.960 -11.240 1.00 0.00 C ATOM 617 O GLU A 43 5.413 -2.984 -12.299 1.00 0.00 O ATOM 618 CB GLU A 43 3.056 -4.638 -10.498 1.00 0.00 C ATOM 619 CG GLU A 43 2.250 -4.582 -11.664 1.00 0.00 C ATOM 620 CD GLU A 43 0.946 -5.324 -11.633 1.00 0.00 C ATOM 621 OE1 GLU A 43 0.129 -5.232 -10.734 1.00 0.00 O ATOM 622 OE2 GLU A 43 0.762 -5.999 -12.668 1.00 0.00 O ATOM 0 H GLU A 43 4.074 -3.856 -8.434 1.00 0.00 H new ATOM 0 HA GLU A 43 5.155 -5.015 -10.884 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.012 -5.670 -10.150 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.548 -4.028 -9.751 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.038 -3.534 -11.878 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.837 -4.965 -12.499 1.00 0.00 H new ATOM 629 N SER A 44 4.505 -1.826 -10.596 1.00 0.00 N ATOM 630 CA SER A 44 4.661 -0.533 -11.247 1.00 0.00 C ATOM 631 C SER A 44 6.110 -0.300 -11.652 1.00 0.00 C ATOM 632 O SER A 44 6.410 0.541 -12.498 1.00 0.00 O ATOM 633 CB SER A 44 4.138 0.604 -10.378 1.00 0.00 C ATOM 634 OG SER A 44 4.503 1.868 -10.906 1.00 0.00 O ATOM 0 H SER A 44 4.169 -1.781 -9.634 1.00 0.00 H new ATOM 0 HA SER A 44 4.056 -0.547 -12.154 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.052 0.538 -10.305 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.533 0.503 -9.367 1.00 0.00 H new ATOM 0 HG SER A 44 3.695 2.384 -11.107 1.00 0.00 H new ATOM 640 N ASN A 45 7.016 -0.982 -10.958 1.00 0.00 N ATOM 641 CA ASN A 45 8.442 -0.772 -11.150 1.00 0.00 C ATOM 642 C ASN A 45 8.858 0.594 -10.608 1.00 0.00 C ATOM 643 O ASN A 45 9.642 1.306 -11.240 1.00 0.00 O ATOM 644 CB ASN A 45 8.863 -1.024 -12.596 1.00 0.00 C ATOM 645 CG ASN A 45 10.303 -1.479 -12.731 1.00 0.00 C ATOM 646 OD1 ASN A 45 11.236 -0.665 -12.662 1.00 0.00 O ATOM 647 ND2 ASN A 45 10.496 -2.787 -12.907 1.00 0.00 N ATOM 0 H ASN A 45 6.785 -1.686 -10.257 1.00 0.00 H new ATOM 0 HA ASN A 45 8.990 -1.513 -10.567 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.208 -1.779 -13.031 1.00 0.00 H new ATOM 0 HB3 ASN A 45 8.723 -0.110 -13.173 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.443 -3.156 -12.991 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.696 -3.418 -12.958 1.00 0.00 H new ATOM 654 N GLY A 46 8.545 0.822 -9.334 1.00 0.00 N ATOM 655 CA GLY A 46 9.164 1.905 -8.579 1.00 0.00 C ATOM 656 C GLY A 46 8.844 3.251 -9.217 1.00 0.00 C ATOM 657 O GLY A 46 9.613 4.207 -9.094 1.00 0.00 O ATOM 0 H GLY A 46 7.868 0.272 -8.806 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.806 1.890 -7.550 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.244 1.760 -8.543 1.00 0.00 H new ATOM 661 N THR A 47 7.576 3.398 -9.612 1.00 0.00 N ATOM 662 CA THR A 47 7.106 4.651 -10.181 1.00 0.00 C ATOM 663 C THR A 47 5.740 5.028 -9.616 1.00 0.00 C ATOM 664 O THR A 47 5.425 6.213 -9.469 1.00 0.00 O ATOM 665 CB THR A 47 7.075 4.608 -11.764 1.00 0.00 C ATOM 666 OG1 THR A 47 7.144 5.975 -12.238 1.00 0.00 O ATOM 667 CG2 THR A 47 5.913 3.807 -12.349 1.00 0.00 C ATOM 0 H THR A 47 6.867 2.668 -9.547 1.00 0.00 H new ATOM 0 HA THR A 47 7.819 5.424 -9.894 1.00 0.00 H new ATOM 0 HB THR A 47 7.940 4.051 -12.125 1.00 0.00 H new ATOM 0 HG1 THR A 47 7.128 5.983 -13.218 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.967 3.829 -13.437 1.00 0.00 H new ATOM 0 HG22 THR A 47 5.972 2.775 -12.004 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.969 4.245 -12.024 1.00 0.00 H new ATOM 675 N LEU A 48 5.095 4.038 -9.003 1.00 0.00 N ATOM 676 CA LEU A 48 3.888 4.274 -8.225 1.00 0.00 C ATOM 677 C LEU A 48 4.219 4.330 -6.736 1.00 0.00 C ATOM 678 O LEU A 48 5.085 3.600 -6.253 1.00 0.00 O ATOM 679 CB LEU A 48 2.873 3.178 -8.590 1.00 0.00 C ATOM 680 CG LEU A 48 1.682 3.018 -7.659 1.00 0.00 C ATOM 681 CD1 LEU A 48 0.639 4.094 -7.925 1.00 0.00 C ATOM 682 CD2 LEU A 48 1.078 1.635 -7.872 1.00 0.00 C ATOM 0 H LEU A 48 5.392 3.063 -9.032 1.00 0.00 H new ATOM 0 HA LEU A 48 3.443 5.241 -8.460 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.497 3.382 -9.593 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.401 2.226 -8.635 1.00 0.00 H new ATOM 0 HG LEU A 48 2.014 3.124 -6.626 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.204 3.959 -7.247 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.081 5.077 -7.763 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.292 4.017 -8.955 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.222 1.506 -7.210 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.754 1.535 -8.908 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.826 0.873 -7.651 1.00 0.00 H new ATOM 694 N THR A 49 3.641 5.318 -6.058 1.00 0.00 N ATOM 695 CA THR A 49 4.074 5.661 -4.707 1.00 0.00 C ATOM 696 C THR A 49 2.897 6.177 -3.887 1.00 0.00 C ATOM 697 O THR A 49 1.791 6.343 -4.399 1.00 0.00 O ATOM 698 CB THR A 49 5.252 6.719 -4.729 1.00 0.00 C ATOM 699 OG1 THR A 49 4.642 7.995 -5.106 1.00 0.00 O ATOM 700 CG2 THR A 49 6.406 6.341 -5.657 1.00 0.00 C ATOM 0 H THR A 49 2.878 5.891 -6.418 1.00 0.00 H new ATOM 0 HA THR A 49 4.455 4.755 -4.236 1.00 0.00 H new ATOM 0 HB THR A 49 5.721 6.769 -3.746 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.331 8.691 -5.134 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.173 7.114 -5.617 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.833 5.390 -5.338 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.036 6.249 -6.678 1.00 0.00 H new ATOM 708 N LEU A 50 3.120 6.293 -2.580 1.00 0.00 N ATOM 709 CA LEU A 50 2.005 6.478 -1.643 1.00 0.00 C ATOM 710 C LEU A 50 2.015 7.899 -1.105 1.00 0.00 C ATOM 711 O LEU A 50 3.059 8.435 -0.732 1.00 0.00 O ATOM 712 CB LEU A 50 2.073 5.354 -0.618 1.00 0.00 C ATOM 713 CG LEU A 50 1.942 5.653 0.857 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.295 4.484 1.594 1.00 0.00 C ATOM 715 CD2 LEU A 50 3.319 5.939 1.446 1.00 0.00 C ATOM 0 H LEU A 50 4.043 6.264 -2.147 1.00 0.00 H new ATOM 0 HA LEU A 50 1.025 6.392 -2.113 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.291 4.639 -0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.027 4.846 -0.760 1.00 0.00 H new ATOM 0 HG LEU A 50 1.304 6.529 0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.212 4.724 2.654 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.302 4.301 1.184 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.909 3.592 1.471 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.222 6.154 2.510 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.961 5.069 1.309 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.760 6.798 0.941 1.00 0.00 H new ATOM 727 N SER A 51 0.894 8.592 -1.327 1.00 0.00 N ATOM 728 CA SER A 51 0.748 9.958 -0.835 1.00 0.00 C ATOM 729 C SER A 51 0.353 9.944 0.640 1.00 0.00 C ATOM 730 O SER A 51 0.900 10.699 1.446 1.00 0.00 O ATOM 731 CB SER A 51 -0.259 10.743 -1.666 1.00 0.00 C ATOM 732 OG SER A 51 -0.245 12.119 -1.338 1.00 0.00 O ATOM 0 H SER A 51 0.087 8.233 -1.837 1.00 0.00 H new ATOM 0 HA SER A 51 1.709 10.462 -0.933 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.033 10.619 -2.725 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.259 10.340 -1.504 1.00 0.00 H new ATOM 0 HG SER A 51 -0.901 12.594 -1.890 1.00 0.00 H new ATOM 738 N HIS A 52 -0.316 8.854 1.023 1.00 0.00 N ATOM 739 CA HIS A 52 -0.682 8.642 2.415 1.00 0.00 C ATOM 740 C HIS A 52 -1.293 7.250 2.595 1.00 0.00 C ATOM 741 O HIS A 52 -2.039 6.782 1.732 1.00 0.00 O ATOM 742 CB HIS A 52 -1.678 9.696 2.964 1.00 0.00 C ATOM 743 CG HIS A 52 -2.895 9.835 2.091 1.00 0.00 C ATOM 744 ND1 HIS A 52 -4.164 9.495 2.489 1.00 0.00 N ATOM 745 CD2 HIS A 52 -2.968 10.056 0.754 1.00 0.00 C ATOM 746 CE1 HIS A 52 -4.973 9.536 1.442 1.00 0.00 C ATOM 747 NE2 HIS A 52 -4.276 9.881 0.383 1.00 0.00 N ATOM 0 H HIS A 52 -0.611 8.112 0.389 1.00 0.00 H new ATOM 0 HA HIS A 52 0.243 8.740 2.983 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.985 9.413 3.971 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.177 10.661 3.043 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -4.440 9.250 3.440 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.148 10.321 0.103 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.031 9.321 1.456 1.00 0.00 H new ATOM 756 N PHE A 53 -1.246 6.770 3.836 1.00 0.00 N ATOM 757 CA PHE A 53 -2.110 5.678 4.272 1.00 0.00 C ATOM 758 C PHE A 53 -3.574 6.083 4.152 1.00 0.00 C ATOM 759 O PHE A 53 -3.905 7.133 3.606 1.00 0.00 O ATOM 760 CB PHE A 53 -1.833 5.218 5.726 1.00 0.00 C ATOM 761 CG PHE A 53 -0.477 4.585 5.881 1.00 0.00 C ATOM 762 CD1 PHE A 53 0.703 5.195 5.455 1.00 0.00 C ATOM 763 CD2 PHE A 53 -0.408 3.406 6.631 1.00 0.00 C ATOM 764 CE1 PHE A 53 1.947 4.665 5.814 1.00 0.00 C ATOM 765 CE2 PHE A 53 0.812 2.808 6.906 1.00 0.00 C ATOM 766 CZ PHE A 53 1.992 3.457 6.535 1.00 0.00 C ATOM 0 H PHE A 53 -0.617 7.122 4.558 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.887 4.837 3.615 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.909 6.075 6.396 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.600 4.506 6.031 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.656 6.084 4.843 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.317 2.956 7.001 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.859 5.175 5.542 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.850 1.850 7.402 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.946 3.029 6.803 1.00 0.00 H new ATOM 776 N GLY A 54 -4.450 5.196 4.614 1.00 0.00 N ATOM 777 CA GLY A 54 -5.883 5.435 4.545 1.00 0.00 C ATOM 778 C GLY A 54 -6.337 5.583 3.099 1.00 0.00 C ATOM 779 O GLY A 54 -5.556 5.426 2.163 1.00 0.00 O ATOM 0 H GLY A 54 -4.190 4.306 5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.417 4.610 5.016 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.133 6.337 5.104 1.00 0.00 H new ATOM 783 N LYS A 55 -7.601 5.971 2.934 1.00 0.00 N ATOM 784 CA LYS A 55 -8.207 6.005 1.608 1.00 0.00 C ATOM 785 C LYS A 55 -8.069 7.389 0.992 1.00 0.00 C ATOM 786 O LYS A 55 -8.074 8.404 1.686 1.00 0.00 O ATOM 787 CB LYS A 55 -9.684 5.613 1.646 1.00 0.00 C ATOM 788 CG LYS A 55 -10.570 6.579 2.434 1.00 0.00 C ATOM 789 CD LYS A 55 -10.736 6.188 3.889 1.00 0.00 C ATOM 790 CE LYS A 55 -11.973 6.679 4.524 1.00 0.00 C ATOM 791 NZ LYS A 55 -13.119 6.645 3.608 1.00 0.00 N ATOM 0 H LYS A 55 -8.217 6.262 3.693 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.675 5.276 0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.057 5.547 0.624 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.773 4.618 2.082 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.142 7.580 2.380 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.552 6.627 1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.713 5.101 3.963 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -9.881 6.564 4.452 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.194 6.072 5.402 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -11.819 7.700 4.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.002 6.648 4.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.093 7.480 2.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.075 5.782 3.029 1.00 0.00 H new ATOM 805 N CYS A 56 -8.145 7.434 -0.339 1.00 0.00 N ATOM 806 CA CYS A 56 -7.848 8.660 -1.066 1.00 0.00 C ATOM 807 C CYS A 56 -8.831 9.762 -0.676 1.00 0.00 C ATOM 808 O CYS A 56 -10.032 9.636 -0.955 1.00 0.00 O ATOM 809 CB CYS A 56 -7.851 8.422 -2.576 1.00 0.00 C ATOM 810 SG CYS A 56 -6.693 7.150 -3.136 1.00 0.00 S ATOM 811 OXT CYS A 56 -8.465 10.658 0.099 1.00 0.00 O ATOM 0 H CYS A 56 -8.407 6.643 -0.927 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.845 8.986 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -8.858 8.141 -2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -7.613 9.359 -3.079 1.00 0.00 H new