USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 254 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 Single : A 6 LYS NZ :NH3+ -139:sc= 0.585 (180deg=-0.297) USER MOD Single : A 10 THR OG1 : rot 92:sc= 0.67 USER MOD Single : A 14 ASN : amide:sc= 0.363 X(o=0.36,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 179:sc= 1.61 (180deg=1.48) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0.577 (180deg=0.528) USER MOD Single : A 20 GLN : amide:sc= 0.264 X(o=0.26,f=0) USER MOD Single : A 26 SER OG : rot -170:sc= 0 USER MOD Single : A 27 TYR OH : rot 46:sc= 0.954 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0.62 K(o=0.62,f=-0.074) USER MOD Single : A 30 SER OG : rot -37:sc= 0.528 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 0.864 -1.037 10.072 1.00 0.00 N ATOM 59 CA CYS A 5 1.367 -2.136 9.257 1.00 0.00 C ATOM 60 C CYS A 5 0.497 -3.381 9.401 1.00 0.00 C ATOM 61 O CYS A 5 0.766 -4.238 10.241 1.00 0.00 O ATOM 62 CB CYS A 5 2.849 -2.426 9.543 1.00 0.00 C ATOM 63 SG CYS A 5 3.977 -1.205 8.825 1.00 0.00 S ATOM 0 HA CYS A 5 1.306 -1.824 8.214 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.002 -2.460 10.622 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.099 -3.413 9.154 1.00 0.00 H new ATOM 68 N LYS A 6 -0.529 -3.481 8.547 1.00 0.00 N ATOM 69 CA LYS A 6 -1.312 -4.691 8.345 1.00 0.00 C ATOM 70 C LYS A 6 -1.423 -4.928 6.842 1.00 0.00 C ATOM 71 O LYS A 6 -0.843 -5.883 6.330 1.00 0.00 O ATOM 72 CB LYS A 6 -2.688 -4.581 9.024 1.00 0.00 C ATOM 73 CG LYS A 6 -2.604 -4.362 10.540 1.00 0.00 C ATOM 74 CD LYS A 6 -2.036 -5.571 11.296 1.00 0.00 C ATOM 75 CE LYS A 6 -1.732 -5.232 12.759 1.00 0.00 C ATOM 76 NZ LYS A 6 -0.664 -4.223 12.879 1.00 0.00 N ATOM 0 H LYS A 6 -0.839 -2.701 7.967 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.821 -5.547 8.808 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.241 -3.756 8.575 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.256 -5.490 8.827 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.980 -3.491 10.741 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.599 -4.137 10.924 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.749 -6.394 11.254 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.125 -5.912 10.805 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.637 -4.862 13.241 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.436 -6.138 13.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.029 -4.481 13.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.122 -4.184 11.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.086 -3.292 13.068 1.00 0.00 H new ATOM 90 N GLY A 7 -2.127 -4.038 6.135 1.00 0.00 N ATOM 91 CA GLY A 7 -2.185 -4.033 4.687 1.00 0.00 C ATOM 92 C GLY A 7 -1.046 -3.179 4.151 1.00 0.00 C ATOM 93 O GLY A 7 -0.014 -3.710 3.745 1.00 0.00 O ATOM 0 H GLY A 7 -2.676 -3.295 6.567 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.106 -5.050 4.303 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.143 -3.638 4.350 1.00 0.00 H new ATOM 97 N ARG A 8 -1.239 -1.855 4.146 1.00 0.00 N ATOM 98 CA ARG A 8 -0.296 -0.934 3.538 1.00 0.00 C ATOM 99 C ARG A 8 0.794 -0.543 4.529 1.00 0.00 C ATOM 100 O ARG A 8 0.753 0.549 5.093 1.00 0.00 O ATOM 101 CB ARG A 8 -1.009 0.302 2.988 1.00 0.00 C ATOM 102 CG ARG A 8 -1.938 -0.083 1.836 1.00 0.00 C ATOM 103 CD ARG A 8 -2.341 1.155 1.039 1.00 0.00 C ATOM 104 NE ARG A 8 -3.138 2.063 1.865 1.00 0.00 N ATOM 105 CZ ARG A 8 -3.248 3.389 1.694 1.00 0.00 C ATOM 106 NH1 ARG A 8 -2.608 4.033 0.707 1.00 0.00 N ATOM 107 NH2 ARG A 8 -4.026 4.083 2.527 1.00 0.00 N ATOM 0 H ARG A 8 -2.052 -1.402 4.563 1.00 0.00 H new ATOM 0 HA ARG A 8 0.178 -1.443 2.699 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.583 0.781 3.781 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.274 1.029 2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.439 -0.798 1.182 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.828 -0.576 2.227 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.449 1.669 0.680 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.913 0.858 0.160 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.656 1.650 2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.016 3.513 0.059 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.713 5.042 0.605 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.524 3.604 3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.122 5.092 2.413 1.00 0.00 H new ATOM 121 N CYS A 9 1.789 -1.417 4.711 1.00 0.00 N ATOM 122 CA CYS A 9 2.950 -1.124 5.538 1.00 0.00 C ATOM 123 C CYS A 9 3.948 -0.279 4.744 1.00 0.00 C ATOM 124 O CYS A 9 5.063 -0.707 4.449 1.00 0.00 O ATOM 125 CB CYS A 9 3.555 -2.430 6.058 1.00 0.00 C ATOM 126 SG CYS A 9 4.872 -2.230 7.290 1.00 0.00 S ATOM 0 H CYS A 9 1.807 -2.345 4.287 1.00 0.00 H new ATOM 0 HA CYS A 9 2.659 -0.538 6.410 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.759 -3.033 6.495 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.952 -2.991 5.212 1.00 0.00 H new ATOM 131 N THR A 10 3.525 0.944 4.407 1.00 0.00 N ATOM 132 CA THR A 10 4.301 1.915 3.654 1.00 0.00 C ATOM 133 C THR A 10 5.405 2.540 4.520 1.00 0.00 C ATOM 134 O THR A 10 6.292 3.215 4.001 1.00 0.00 O ATOM 135 CB THR A 10 3.336 2.962 3.071 1.00 0.00 C ATOM 136 OG1 THR A 10 3.974 3.723 2.071 1.00 0.00 O ATOM 137 CG2 THR A 10 2.759 3.897 4.140 1.00 0.00 C ATOM 0 H THR A 10 2.600 1.290 4.663 1.00 0.00 H new ATOM 0 HA THR A 10 4.819 1.424 2.830 1.00 0.00 H new ATOM 0 HB THR A 10 2.504 2.407 2.637 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.821 3.308 1.197 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.085 4.614 3.671 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.209 3.312 4.877 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.571 4.431 4.633 1.00 0.00 H new ATOM 145 N GLU A 11 5.355 2.317 5.840 1.00 0.00 N ATOM 146 CA GLU A 11 6.344 2.797 6.788 1.00 0.00 C ATOM 147 C GLU A 11 7.616 1.958 6.661 1.00 0.00 C ATOM 148 O GLU A 11 7.585 0.844 6.138 1.00 0.00 O ATOM 149 CB GLU A 11 5.788 2.716 8.218 1.00 0.00 C ATOM 150 CG GLU A 11 4.528 3.570 8.441 1.00 0.00 C ATOM 151 CD GLU A 11 3.244 2.981 7.857 1.00 0.00 C ATOM 152 OE1 GLU A 11 3.236 1.766 7.560 1.00 0.00 O ATOM 153 OE2 GLU A 11 2.269 3.754 7.726 1.00 0.00 O ATOM 0 H GLU A 11 4.604 1.784 6.279 1.00 0.00 H new ATOM 0 HA GLU A 11 6.580 3.839 6.571 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.557 1.676 8.450 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.561 3.035 8.917 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.390 3.716 9.512 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.691 4.555 8.003 1.00 0.00 H new ATOM 160 N GLY A 12 8.746 2.509 7.119 1.00 0.00 N ATOM 161 CA GLY A 12 10.052 1.888 6.970 1.00 0.00 C ATOM 162 C GLY A 12 10.605 2.225 5.590 1.00 0.00 C ATOM 163 O GLY A 12 11.602 2.936 5.472 1.00 0.00 O ATOM 0 H GLY A 12 8.772 3.405 7.606 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.730 2.245 7.745 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.972 0.808 7.090 1.00 0.00 H new ATOM 167 N PHE A 13 9.923 1.739 4.547 1.00 0.00 N ATOM 168 CA PHE A 13 10.127 2.162 3.174 1.00 0.00 C ATOM 169 C PHE A 13 8.800 2.028 2.432 1.00 0.00 C ATOM 170 O PHE A 13 7.986 1.170 2.768 1.00 0.00 O ATOM 171 CB PHE A 13 11.230 1.337 2.502 1.00 0.00 C ATOM 172 CG PHE A 13 11.484 1.756 1.067 1.00 0.00 C ATOM 173 CD1 PHE A 13 12.138 2.973 0.805 1.00 0.00 C ATOM 174 CD2 PHE A 13 10.898 1.040 0.010 1.00 0.00 C ATOM 175 CE1 PHE A 13 12.209 3.466 -0.509 1.00 0.00 C ATOM 176 CE2 PHE A 13 10.957 1.538 -1.302 1.00 0.00 C ATOM 177 CZ PHE A 13 11.612 2.752 -1.562 1.00 0.00 C ATOM 0 H PHE A 13 9.200 1.026 4.645 1.00 0.00 H new ATOM 0 HA PHE A 13 10.456 3.201 3.150 1.00 0.00 H new ATOM 0 HB2 PHE A 13 12.152 1.437 3.074 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.954 0.283 2.525 1.00 0.00 H new ATOM 0 HD1 PHE A 13 12.586 3.530 1.615 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.400 0.102 0.207 1.00 0.00 H new ATOM 0 HE1 PHE A 13 12.723 4.394 -0.710 1.00 0.00 H new ATOM 0 HE2 PHE A 13 10.499 0.987 -2.110 1.00 0.00 H new ATOM 0 HZ PHE A 13 11.657 3.137 -2.570 1.00 0.00 H new ATOM 187 N ASN A 14 8.594 2.890 1.431 1.00 0.00 N ATOM 188 CA ASN A 14 7.359 2.975 0.671 1.00 0.00 C ATOM 189 C ASN A 14 7.285 1.832 -0.343 1.00 0.00 C ATOM 190 O ASN A 14 7.432 2.045 -1.545 1.00 0.00 O ATOM 191 CB ASN A 14 7.275 4.365 0.021 1.00 0.00 C ATOM 192 CG ASN A 14 5.873 4.702 -0.483 1.00 0.00 C ATOM 193 OD1 ASN A 14 5.211 5.581 0.064 1.00 0.00 O ATOM 194 ND2 ASN A 14 5.415 4.024 -1.534 1.00 0.00 N ATOM 0 H ASN A 14 9.301 3.559 1.126 1.00 0.00 H new ATOM 0 HA ASN A 14 6.493 2.860 1.323 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.586 5.118 0.745 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.977 4.414 -0.812 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.489 4.228 -1.908 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.991 3.300 -1.964 1.00 0.00 H new ATOM 201 N VAL A 15 7.023 0.615 0.147 1.00 0.00 N ATOM 202 CA VAL A 15 6.690 -0.520 -0.695 1.00 0.00 C ATOM 203 C VAL A 15 5.219 -0.385 -1.072 1.00 0.00 C ATOM 204 O VAL A 15 4.875 -0.325 -2.250 1.00 0.00 O ATOM 205 CB VAL A 15 6.962 -1.850 0.032 1.00 0.00 C ATOM 206 CG1 VAL A 15 6.683 -3.023 -0.918 1.00 0.00 C ATOM 207 CG2 VAL A 15 8.414 -1.938 0.507 1.00 0.00 C ATOM 0 H VAL A 15 7.038 0.398 1.143 1.00 0.00 H new ATOM 0 HA VAL A 15 7.312 -0.527 -1.590 1.00 0.00 H new ATOM 0 HB VAL A 15 6.305 -1.897 0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.876 -3.963 -0.402 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.642 -2.992 -1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.333 -2.948 -1.790 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.573 -2.889 1.016 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.082 -1.870 -0.351 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.622 -1.119 1.195 1.00 0.00 H new ATOM 217 N ASP A 16 4.361 -0.316 -0.050 1.00 0.00 N ATOM 218 CA ASP A 16 2.929 -0.167 -0.216 1.00 0.00 C ATOM 219 C ASP A 16 2.594 1.251 -0.664 1.00 0.00 C ATOM 220 O ASP A 16 3.296 2.201 -0.320 1.00 0.00 O ATOM 221 CB ASP A 16 2.207 -0.521 1.079 1.00 0.00 C ATOM 222 CG ASP A 16 2.509 -1.955 1.493 1.00 0.00 C ATOM 223 OD1 ASP A 16 3.514 -2.137 2.210 1.00 0.00 O ATOM 224 OD2 ASP A 16 1.733 -2.844 1.083 1.00 0.00 O ATOM 0 H ASP A 16 4.655 -0.364 0.926 1.00 0.00 H new ATOM 0 HA ASP A 16 2.589 -0.855 -0.990 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.514 0.163 1.870 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.132 -0.394 0.948 1.00 0.00 H new ATOM 229 N LYS A 17 1.530 1.363 -1.463 1.00 0.00 N ATOM 230 CA LYS A 17 1.123 2.572 -2.158 1.00 0.00 C ATOM 231 C LYS A 17 -0.391 2.735 -2.048 1.00 0.00 C ATOM 232 O LYS A 17 -0.866 3.753 -1.548 1.00 0.00 O ATOM 233 CB LYS A 17 1.538 2.491 -3.634 1.00 0.00 C ATOM 234 CG LYS A 17 3.060 2.502 -3.824 1.00 0.00 C ATOM 235 CD LYS A 17 3.461 2.228 -5.280 1.00 0.00 C ATOM 236 CE LYS A 17 3.233 0.777 -5.731 1.00 0.00 C ATOM 237 NZ LYS A 17 4.051 -0.184 -4.970 1.00 0.00 N ATOM 0 H LYS A 17 0.907 0.577 -1.647 1.00 0.00 H new ATOM 0 HA LYS A 17 1.612 3.434 -1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.128 1.581 -4.073 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.103 3.331 -4.176 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.457 3.469 -3.515 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.511 1.750 -3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.896 2.893 -5.933 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.515 2.476 -5.408 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.179 0.525 -5.615 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.467 0.688 -6.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.849 -1.149 -5.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.059 0.027 -5.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.823 -0.109 -3.958 1.00 0.00 H new ATOM 251 N LYS A 18 -1.147 1.745 -2.538 1.00 0.00 N ATOM 252 CA LYS A 18 -2.593 1.833 -2.665 1.00 0.00 C ATOM 253 C LYS A 18 -3.275 0.466 -2.605 1.00 0.00 C ATOM 254 O LYS A 18 -4.256 0.323 -1.883 1.00 0.00 O ATOM 255 CB LYS A 18 -2.979 2.578 -3.952 1.00 0.00 C ATOM 256 CG LYS A 18 -2.182 2.172 -5.203 1.00 0.00 C ATOM 257 CD LYS A 18 -2.895 2.612 -6.488 1.00 0.00 C ATOM 258 CE LYS A 18 -3.779 1.509 -7.088 1.00 0.00 C ATOM 259 NZ LYS A 18 -4.812 1.024 -6.155 1.00 0.00 N ATOM 0 H LYS A 18 -0.762 0.856 -2.858 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.952 2.400 -1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.039 2.413 -4.146 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.848 3.648 -3.788 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.189 2.620 -5.165 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.044 1.091 -5.213 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.509 3.487 -6.276 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.151 2.916 -7.225 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.261 1.888 -7.989 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.150 0.672 -7.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.459 0.383 -6.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.359 0.514 -5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.348 1.832 -5.780 1.00 0.00 H new ATOM 273 N CYS A 19 -2.792 -0.500 -3.395 1.00 0.00 N ATOM 274 CA CYS A 19 -3.402 -1.792 -3.689 1.00 0.00 C ATOM 275 C CYS A 19 -2.916 -2.196 -5.078 1.00 0.00 C ATOM 276 O CYS A 19 -3.505 -1.799 -6.083 1.00 0.00 O ATOM 277 CB CYS A 19 -4.940 -1.760 -3.626 1.00 0.00 C ATOM 278 SG CYS A 19 -5.782 -3.076 -4.541 1.00 0.00 S ATOM 0 H CYS A 19 -1.901 -0.386 -3.878 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.105 -2.519 -2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.245 -1.815 -2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.283 -0.798 -4.008 1.00 0.00 H new ATOM 283 N GLN A 20 -1.826 -2.967 -5.125 1.00 0.00 N ATOM 284 CA GLN A 20 -1.277 -3.572 -6.328 1.00 0.00 C ATOM 285 C GLN A 20 -0.688 -4.922 -5.921 1.00 0.00 C ATOM 286 O GLN A 20 -0.426 -5.156 -4.742 1.00 0.00 O ATOM 287 CB GLN A 20 -0.197 -2.693 -6.967 1.00 0.00 C ATOM 288 CG GLN A 20 -0.702 -1.320 -7.426 1.00 0.00 C ATOM 289 CD GLN A 20 0.400 -0.409 -7.967 1.00 0.00 C ATOM 290 OE1 GLN A 20 0.170 0.787 -8.130 1.00 0.00 O ATOM 291 NE2 GLN A 20 1.595 -0.939 -8.244 1.00 0.00 N ATOM 0 H GLN A 20 -1.285 -3.192 -4.290 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.063 -3.689 -7.074 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.612 -2.550 -6.250 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.225 -3.219 -7.824 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.457 -1.460 -8.199 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.192 -0.824 -6.588 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.757 -1.936 -8.099 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.345 -0.347 -8.601 1.00 0.00 H new ATOM 300 N CYS A 21 -0.477 -5.805 -6.900 1.00 0.00 N ATOM 301 CA CYS A 21 0.018 -7.159 -6.684 1.00 0.00 C ATOM 302 C CYS A 21 1.406 -7.146 -6.035 1.00 0.00 C ATOM 303 O CYS A 21 1.718 -8.022 -5.230 1.00 0.00 O ATOM 304 CB CYS A 21 0.060 -7.912 -8.019 1.00 0.00 C ATOM 305 SG CYS A 21 -1.512 -8.559 -8.670 1.00 0.00 S ATOM 0 H CYS A 21 -0.650 -5.591 -7.882 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.662 -7.670 -6.002 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.485 -7.244 -8.768 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.749 -8.749 -7.911 1.00 0.00 H new ATOM 310 N ASP A 22 2.235 -6.158 -6.389 1.00 0.00 N ATOM 311 CA ASP A 22 3.594 -6.005 -5.883 1.00 0.00 C ATOM 312 C ASP A 22 3.640 -5.574 -4.416 1.00 0.00 C ATOM 313 O ASP A 22 4.643 -5.810 -3.744 1.00 0.00 O ATOM 314 CB ASP A 22 4.356 -5.001 -6.754 1.00 0.00 C ATOM 315 CG ASP A 22 3.671 -3.638 -6.794 1.00 0.00 C ATOM 316 OD1 ASP A 22 2.748 -3.493 -7.625 1.00 0.00 O ATOM 317 OD2 ASP A 22 4.070 -2.768 -5.991 1.00 0.00 O ATOM 0 H ASP A 22 1.969 -5.429 -7.050 1.00 0.00 H new ATOM 0 HA ASP A 22 4.070 -6.984 -5.934 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.370 -4.885 -6.370 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.441 -5.393 -7.768 1.00 0.00 H new ATOM 322 N GLU A 23 2.583 -4.923 -3.920 1.00 0.00 N ATOM 323 CA GLU A 23 2.562 -4.374 -2.575 1.00 0.00 C ATOM 324 C GLU A 23 2.461 -5.493 -1.539 1.00 0.00 C ATOM 325 O GLU A 23 1.890 -6.549 -1.812 1.00 0.00 O ATOM 326 CB GLU A 23 1.394 -3.394 -2.435 1.00 0.00 C ATOM 327 CG GLU A 23 1.573 -2.173 -3.341 1.00 0.00 C ATOM 328 CD GLU A 23 0.407 -1.199 -3.203 1.00 0.00 C ATOM 329 OE1 GLU A 23 -0.016 -0.961 -2.052 1.00 0.00 O ATOM 330 OE2 GLU A 23 -0.038 -0.671 -4.245 1.00 0.00 O ATOM 0 H GLU A 23 1.723 -4.766 -4.445 1.00 0.00 H new ATOM 0 HA GLU A 23 3.493 -3.837 -2.396 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.461 -3.900 -2.685 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.313 -3.070 -1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.504 -1.665 -3.090 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.657 -2.497 -4.378 1.00 0.00 H new ATOM 337 N LEU A 24 3.004 -5.239 -0.342 1.00 0.00 N ATOM 338 CA LEU A 24 2.934 -6.154 0.793 1.00 0.00 C ATOM 339 C LEU A 24 1.478 -6.461 1.131 1.00 0.00 C ATOM 340 O LEU A 24 1.148 -7.601 1.460 1.00 0.00 O ATOM 341 CB LEU A 24 3.669 -5.591 2.017 1.00 0.00 C ATOM 342 CG LEU A 24 5.116 -5.158 1.733 1.00 0.00 C ATOM 343 CD1 LEU A 24 5.773 -4.679 3.031 1.00 0.00 C ATOM 344 CD2 LEU A 24 5.953 -6.297 1.139 1.00 0.00 C ATOM 0 H LEU A 24 3.511 -4.378 -0.137 1.00 0.00 H new ATOM 0 HA LEU A 24 3.434 -7.081 0.511 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.113 -4.735 2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.674 -6.346 2.804 1.00 0.00 H new ATOM 0 HG LEU A 24 5.078 -4.351 1.002 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.799 -4.372 2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.214 -3.833 3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.774 -5.490 3.759 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.968 -5.945 0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.980 -7.132 1.839 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.507 -6.625 0.200 1.00 0.00 H new ATOM 356 N CYS A 25 0.619 -5.440 0.994 1.00 0.00 N ATOM 357 CA CYS A 25 -0.831 -5.533 0.954 1.00 0.00 C ATOM 358 C CYS A 25 -1.310 -6.851 0.358 1.00 0.00 C ATOM 359 O CYS A 25 -2.063 -7.566 1.010 1.00 0.00 O ATOM 360 CB CYS A 25 -1.382 -4.374 0.118 1.00 0.00 C ATOM 361 SG CYS A 25 -3.095 -4.611 -0.418 1.00 0.00 S ATOM 0 H CYS A 25 0.945 -4.478 0.904 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.196 -5.483 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.317 -3.455 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.751 -4.240 -0.761 1.00 0.00 H new ATOM 366 N SER A 26 -0.891 -7.161 -0.875 1.00 0.00 N ATOM 367 CA SER A 26 -1.417 -8.282 -1.640 1.00 0.00 C ATOM 368 C SER A 26 -1.251 -9.623 -0.918 1.00 0.00 C ATOM 369 O SER A 26 -2.000 -10.562 -1.183 1.00 0.00 O ATOM 370 CB SER A 26 -0.747 -8.317 -3.015 1.00 0.00 C ATOM 371 OG SER A 26 -1.359 -9.290 -3.835 1.00 0.00 O ATOM 0 H SER A 26 -0.171 -6.632 -1.368 1.00 0.00 H new ATOM 0 HA SER A 26 -2.490 -8.131 -1.756 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.819 -7.337 -3.487 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.314 -8.541 -2.904 1.00 0.00 H new ATOM 0 HG SER A 26 -0.827 -9.414 -4.648 1.00 0.00 H new ATOM 377 N TYR A 27 -0.260 -9.725 -0.027 1.00 0.00 N ATOM 378 CA TYR A 27 0.054 -10.948 0.695 1.00 0.00 C ATOM 379 C TYR A 27 -0.734 -11.007 2.006 1.00 0.00 C ATOM 380 O TYR A 27 -1.094 -12.092 2.456 1.00 0.00 O ATOM 381 CB TYR A 27 1.572 -11.030 0.902 1.00 0.00 C ATOM 382 CG TYR A 27 2.384 -10.646 -0.328 1.00 0.00 C ATOM 383 CD1 TYR A 27 1.957 -11.035 -1.613 1.00 0.00 C ATOM 384 CD2 TYR A 27 3.455 -9.744 -0.203 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.495 -10.418 -2.753 1.00 0.00 C ATOM 386 CE2 TYR A 27 4.024 -9.159 -1.347 1.00 0.00 C ATOM 387 CZ TYR A 27 3.507 -9.454 -2.618 1.00 0.00 C ATOM 388 OH TYR A 27 3.985 -8.803 -3.716 1.00 0.00 O ATOM 0 H TYR A 27 0.352 -8.945 0.212 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.248 -11.822 0.117 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.852 -10.377 1.729 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.834 -12.046 1.196 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.213 -11.811 -1.721 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.842 -9.500 0.775 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.131 -10.685 -3.734 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.860 -8.482 -1.248 1.00 0.00 H new ATOM 0 HH TYR A 27 3.235 -8.512 -4.276 1.00 0.00 H new ATOM 398 N TYR A 28 -1.035 -9.842 2.596 1.00 0.00 N ATOM 399 CA TYR A 28 -1.937 -9.720 3.732 1.00 0.00 C ATOM 400 C TYR A 28 -3.367 -10.051 3.293 1.00 0.00 C ATOM 401 O TYR A 28 -3.948 -11.025 3.767 1.00 0.00 O ATOM 402 CB TYR A 28 -1.819 -8.307 4.319 1.00 0.00 C ATOM 403 CG TYR A 28 -2.939 -7.901 5.258 1.00 0.00 C ATOM 404 CD1 TYR A 28 -2.979 -8.405 6.569 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.907 -6.970 4.837 1.00 0.00 C ATOM 406 CE1 TYR A 28 -3.977 -7.971 7.458 1.00 0.00 C ATOM 407 CE2 TYR A 28 -4.892 -6.523 5.731 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.928 -7.024 7.041 1.00 0.00 C ATOM 409 OH TYR A 28 -5.888 -6.588 7.907 1.00 0.00 O ATOM 0 H TYR A 28 -0.649 -8.950 2.287 1.00 0.00 H new ATOM 0 HA TYR A 28 -1.666 -10.429 4.514 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.873 -8.231 4.854 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.778 -7.592 3.497 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.243 -9.126 6.893 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.892 -6.599 3.823 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -4.013 -8.366 8.463 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.622 -5.794 5.411 1.00 0.00 H new ATOM 0 HH TYR A 28 -6.462 -5.934 7.456 1.00 0.00 H new ATOM 419 N GLN A 29 -3.922 -9.237 2.389 1.00 0.00 N ATOM 420 CA GLN A 29 -5.225 -9.420 1.765 1.00 0.00 C ATOM 421 C GLN A 29 -5.061 -9.065 0.291 1.00 0.00 C ATOM 422 O GLN A 29 -4.586 -7.977 -0.023 1.00 0.00 O ATOM 423 CB GLN A 29 -6.267 -8.502 2.421 1.00 0.00 C ATOM 424 CG GLN A 29 -6.649 -8.919 3.847 1.00 0.00 C ATOM 425 CD GLN A 29 -7.482 -10.198 3.873 1.00 0.00 C ATOM 426 OE1 GLN A 29 -8.706 -10.143 3.780 1.00 0.00 O ATOM 427 NE2 GLN A 29 -6.828 -11.352 4.014 1.00 0.00 N ATOM 0 H GLN A 29 -3.448 -8.395 2.061 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.573 -10.446 1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.879 -7.484 2.442 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.165 -8.488 1.804 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.743 -9.066 4.435 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.210 -8.113 4.321 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.811 -11.356 4.088 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.345 -12.230 4.048 1.00 0.00 H new ATOM 436 N SER A 30 -5.427 -9.992 -0.603 1.00 0.00 N ATOM 437 CA SER A 30 -5.106 -9.927 -2.022 1.00 0.00 C ATOM 438 C SER A 30 -5.940 -8.893 -2.778 1.00 0.00 C ATOM 439 O SER A 30 -6.804 -9.244 -3.579 1.00 0.00 O ATOM 440 CB SER A 30 -5.209 -11.329 -2.627 1.00 0.00 C ATOM 441 OG SER A 30 -4.379 -12.206 -1.894 1.00 0.00 O ATOM 0 H SER A 30 -5.964 -10.821 -0.349 1.00 0.00 H new ATOM 0 HA SER A 30 -4.079 -9.577 -2.126 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.242 -11.676 -2.599 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.907 -11.311 -3.674 1.00 0.00 H new ATOM 0 HG SER A 30 -3.564 -11.734 -1.622 1.00 0.00 H new ATOM 447 N CYS A 31 -5.614 -7.617 -2.554 1.00 0.00 N ATOM 448 CA CYS A 31 -6.050 -6.492 -3.358 1.00 0.00 C ATOM 449 C CYS A 31 -4.950 -6.226 -4.378 1.00 0.00 C ATOM 450 O CYS A 31 -3.776 -6.150 -4.014 1.00 0.00 O ATOM 451 CB CYS A 31 -6.280 -5.282 -2.451 1.00 0.00 C ATOM 452 SG CYS A 31 -7.114 -3.873 -3.221 1.00 0.00 S ATOM 0 H CYS A 31 -5.016 -7.338 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.989 -6.696 -3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.867 -5.602 -1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.315 -4.947 -2.072 1.00 0.00 H new ATOM 457 N CYS A 32 -5.328 -6.098 -5.652 1.00 0.00 N ATOM 458 CA CYS A 32 -4.400 -5.834 -6.737 1.00 0.00 C ATOM 459 C CYS A 32 -5.106 -5.024 -7.819 1.00 0.00 C ATOM 460 O CYS A 32 -5.757 -5.583 -8.699 1.00 0.00 O ATOM 461 CB CYS A 32 -3.821 -7.145 -7.272 1.00 0.00 C ATOM 462 SG CYS A 32 -2.808 -6.971 -8.767 1.00 0.00 S ATOM 0 H CYS A 32 -6.299 -6.177 -5.955 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.559 -5.244 -6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.216 -7.605 -6.491 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.642 -7.830 -7.484 1.00 0.00 H new ATOM 467 N THR A 33 -4.945 -3.698 -7.746 1.00 0.00 N ATOM 468 CA THR A 33 -5.484 -2.731 -8.688 1.00 0.00 C ATOM 469 C THR A 33 -6.996 -2.911 -8.854 1.00 0.00 C ATOM 470 O THR A 33 -7.488 -3.103 -9.966 1.00 0.00 O ATOM 471 CB THR A 33 -4.700 -2.799 -10.012 1.00 0.00 C ATOM 472 OG1 THR A 33 -3.315 -2.901 -9.743 1.00 0.00 O ATOM 473 CG2 THR A 33 -4.917 -1.542 -10.861 1.00 0.00 C ATOM 0 H THR A 33 -4.412 -3.259 -6.995 1.00 0.00 H new ATOM 0 HA THR A 33 -5.353 -1.722 -8.298 1.00 0.00 H new ATOM 0 HB THR A 33 -5.061 -3.671 -10.557 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.820 -2.946 -10.588 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.348 -1.626 -11.787 1.00 0.00 H new ATOM 0 HG22 THR A 33 -5.977 -1.439 -11.094 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.580 -0.666 -10.307 1.00 0.00 H new ATOM 481 N ASP A 34 -7.726 -2.834 -7.735 1.00 0.00 N ATOM 482 CA ASP A 34 -9.181 -2.859 -7.700 1.00 0.00 C ATOM 483 C ASP A 34 -9.693 -1.721 -6.817 1.00 0.00 C ATOM 484 O ASP A 34 -10.346 -0.812 -7.326 1.00 0.00 O ATOM 485 CB ASP A 34 -9.703 -4.246 -7.300 1.00 0.00 C ATOM 486 CG ASP A 34 -9.104 -4.787 -6.007 1.00 0.00 C ATOM 487 OD1 ASP A 34 -8.001 -5.369 -6.091 1.00 0.00 O ATOM 488 OD2 ASP A 34 -9.761 -4.609 -4.960 1.00 0.00 O ATOM 0 H ASP A 34 -7.305 -2.751 -6.810 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.579 -2.685 -8.699 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.787 -4.198 -7.194 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -9.493 -4.948 -8.107 1.00 0.00 H new ATOM 493 N TYR A 35 -9.373 -1.726 -5.515 1.00 0.00 N ATOM 494 CA TYR A 35 -9.692 -0.603 -4.643 1.00 0.00 C ATOM 495 C TYR A 35 -8.770 0.572 -4.968 1.00 0.00 C ATOM 496 O TYR A 35 -7.666 0.387 -5.484 1.00 0.00 O ATOM 497 CB TYR A 35 -9.574 -0.999 -3.167 1.00 0.00 C ATOM 498 CG TYR A 35 -10.370 -2.216 -2.726 1.00 0.00 C ATOM 499 CD1 TYR A 35 -11.608 -2.543 -3.312 1.00 0.00 C ATOM 500 CD2 TYR A 35 -9.842 -3.046 -1.724 1.00 0.00 C ATOM 501 CE1 TYR A 35 -12.260 -3.735 -2.958 1.00 0.00 C ATOM 502 CE2 TYR A 35 -10.472 -4.257 -1.396 1.00 0.00 C ATOM 503 CZ TYR A 35 -11.680 -4.604 -2.018 1.00 0.00 C ATOM 504 OH TYR A 35 -12.298 -5.777 -1.695 1.00 0.00 O ATOM 0 H TYR A 35 -8.894 -2.497 -5.050 1.00 0.00 H new ATOM 0 HA TYR A 35 -10.725 -0.304 -4.818 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -8.522 -1.181 -2.945 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -9.886 -0.149 -2.560 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -12.056 -1.877 -4.034 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.944 -2.750 -1.202 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -13.209 -3.985 -3.409 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -10.028 -4.919 -0.667 1.00 0.00 H new ATOM 0 HH TYR A 35 -11.761 -6.257 -1.031 1.00 0.00 H new ATOM 514 N THR A 36 -9.250 1.788 -4.693 1.00 0.00 N ATOM 515 CA THR A 36 -8.631 3.015 -5.161 1.00 0.00 C ATOM 516 C THR A 36 -7.325 3.292 -4.419 1.00 0.00 C ATOM 517 O THR A 36 -6.265 3.320 -5.043 1.00 0.00 O ATOM 518 CB THR A 36 -9.625 4.176 -5.030 1.00 0.00 C ATOM 519 OG1 THR A 36 -10.071 4.290 -3.695 1.00 0.00 O ATOM 520 CG2 THR A 36 -10.831 3.964 -5.952 1.00 0.00 C ATOM 0 H THR A 36 -10.088 1.942 -4.133 1.00 0.00 H new ATOM 0 HA THR A 36 -8.373 2.905 -6.214 1.00 0.00 H new ATOM 0 HB THR A 36 -9.113 5.093 -5.321 1.00 0.00 H new ATOM 0 HG1 THR A 36 -10.703 5.035 -3.624 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.523 4.799 -5.843 1.00 0.00 H new ATOM 0 HG22 THR A 36 -10.492 3.906 -6.986 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.336 3.036 -5.683 1.00 0.00 H new ATOM 528 N ALA A 37 -7.410 3.518 -3.102 1.00 0.00 N ATOM 529 CA ALA A 37 -6.309 4.018 -2.290 1.00 0.00 C ATOM 530 C ALA A 37 -6.238 3.307 -0.939 1.00 0.00 C ATOM 531 O ALA A 37 -5.846 3.924 0.050 1.00 0.00 O ATOM 532 CB ALA A 37 -6.505 5.521 -2.087 1.00 0.00 C ATOM 0 H ALA A 37 -8.263 3.354 -2.568 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.369 3.822 -2.806 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.690 5.916 -1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.512 6.021 -3.055 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.453 5.699 -1.580 1.00 0.00 H new ATOM 538 N GLU A 38 -6.605 2.021 -0.885 1.00 0.00 N ATOM 539 CA GLU A 38 -6.506 1.244 0.341 1.00 0.00 C ATOM 540 C GLU A 38 -6.479 -0.251 0.036 1.00 0.00 C ATOM 541 O GLU A 38 -7.078 -0.696 -0.940 1.00 0.00 O ATOM 542 CB GLU A 38 -7.661 1.614 1.285 1.00 0.00 C ATOM 543 CG GLU A 38 -7.477 1.034 2.691 1.00 0.00 C ATOM 544 CD GLU A 38 -6.143 1.446 3.304 1.00 0.00 C ATOM 545 OE1 GLU A 38 -6.059 2.606 3.761 1.00 0.00 O ATOM 546 OE2 GLU A 38 -5.211 0.613 3.277 1.00 0.00 O ATOM 0 H GLU A 38 -6.973 1.502 -1.682 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.568 1.484 0.842 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.739 2.699 1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.599 1.251 0.866 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.291 1.371 3.333 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.536 -0.053 2.646 1.00 0.00 H new ATOM 553 N CYS A 39 -5.766 -1.015 0.874 1.00 0.00 N ATOM 554 CA CYS A 39 -5.630 -2.458 0.737 1.00 0.00 C ATOM 555 C CYS A 39 -6.923 -3.158 1.142 1.00 0.00 C ATOM 556 O CYS A 39 -7.439 -4.002 0.415 1.00 0.00 O ATOM 557 CB CYS A 39 -4.478 -2.954 1.608 1.00 0.00 C ATOM 558 SG CYS A 39 -4.119 -4.700 1.346 1.00 0.00 S ATOM 0 H CYS A 39 -5.263 -0.635 1.676 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.420 -2.691 -0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.585 -2.366 1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.723 -2.790 2.657 1.00 0.00 H new ATOM 563 N LYS A 40 -7.442 -2.783 2.315 1.00 0.00 N ATOM 564 CA LYS A 40 -8.777 -3.140 2.771 1.00 0.00 C ATOM 565 C LYS A 40 -9.802 -2.509 1.817 1.00 0.00 C ATOM 566 O LYS A 40 -9.455 -1.559 1.115 1.00 0.00 O ATOM 567 CB LYS A 40 -8.959 -2.592 4.194 1.00 0.00 C ATOM 568 CG LYS A 40 -8.010 -3.259 5.205 1.00 0.00 C ATOM 569 CD LYS A 40 -7.476 -2.243 6.222 1.00 0.00 C ATOM 570 CE LYS A 40 -6.362 -1.398 5.592 1.00 0.00 C ATOM 571 NZ LYS A 40 -6.004 -0.245 6.432 1.00 0.00 N ATOM 0 H LYS A 40 -6.929 -2.210 2.985 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.917 -4.221 2.779 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.785 -1.516 4.191 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.990 -2.747 4.511 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.536 -4.058 5.728 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.176 -3.719 4.675 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.286 -1.596 6.560 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.095 -2.763 7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.481 -2.019 5.434 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.684 -1.047 4.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.248 0.300 5.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.838 0.362 6.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.672 -0.580 7.359 1.00 0.00 H new ATOM 585 N PRO A 41 -11.057 -2.996 1.791 1.00 0.00 N ATOM 586 CA PRO A 41 -12.163 -2.377 1.071 1.00 0.00 C ATOM 587 C PRO A 41 -12.157 -0.855 1.179 1.00 0.00 C ATOM 588 O PRO A 41 -11.898 -0.318 2.254 1.00 0.00 O ATOM 589 CB PRO A 41 -13.427 -2.994 1.664 1.00 0.00 C ATOM 590 CG PRO A 41 -12.961 -4.407 2.002 1.00 0.00 C ATOM 591 CD PRO A 41 -11.536 -4.171 2.501 1.00 0.00 C ATOM 0 HA PRO A 41 -12.090 -2.566 0.000 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -13.769 -2.455 2.547 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -14.253 -2.996 0.953 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -13.587 -4.870 2.765 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -12.983 -5.062 1.131 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -11.521 -4.010 3.579 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -10.903 -5.035 2.299 1.00 0.00 H new