USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=12 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+ 164:sc= 0.803 (180deg=0.37) USER MOD Single : A 10 THR OG1 : rot 54:sc= 0.252 USER MOD Single : A 14 ASN : amide:sc= 0.354 K(o=0.35,f=-1.3) USER MOD Single : A 17 LYS NZ :NH3+ 176:sc= 1.94 (180deg=1.81) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 1.24 (180deg=1.19) USER MOD Single : A 20 GLN : amide:sc= 0.578 K(o=0.58,f=-0.11) USER MOD Single : A 26 SER OG : rot -50:sc= -0.0297 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.687 X(o=-0.69,f=-0.69) USER MOD Single : A 30 SER OG : rot 128:sc= 1.34 USER MOD Single : A 33 THR OG1 : rot -1:sc= 0.942 USER MOD Single : A 35 TYR OH : rot -161:sc= 1.04 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 175:sc= 1.21 (180deg=1.16) USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 7.985 0.282 0.244 1.00 0.00 N ATOM 59 CA CYS A 5 7.442 -0.759 1.108 1.00 0.00 C ATOM 60 C CYS A 5 6.543 -1.739 0.356 1.00 0.00 C ATOM 61 O CYS A 5 5.360 -1.878 0.657 1.00 0.00 O ATOM 62 CB CYS A 5 6.796 -0.136 2.353 1.00 0.00 C ATOM 63 SG CYS A 5 6.142 -1.278 3.608 1.00 0.00 S ATOM 0 HA CYS A 5 8.266 -1.378 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.535 0.506 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.980 0.508 2.024 1.00 0.00 H new ATOM 68 N LYS A 6 7.121 -2.409 -0.644 1.00 0.00 N ATOM 69 CA LYS A 6 6.400 -3.344 -1.488 1.00 0.00 C ATOM 70 C LYS A 6 6.153 -4.631 -0.712 1.00 0.00 C ATOM 71 O LYS A 6 5.001 -4.953 -0.428 1.00 0.00 O ATOM 72 CB LYS A 6 7.188 -3.584 -2.782 1.00 0.00 C ATOM 73 CG LYS A 6 7.117 -2.357 -3.697 1.00 0.00 C ATOM 74 CD LYS A 6 5.822 -2.334 -4.516 1.00 0.00 C ATOM 75 CE LYS A 6 5.494 -0.916 -4.995 1.00 0.00 C ATOM 76 NZ LYS A 6 4.910 -0.100 -3.914 1.00 0.00 N ATOM 0 H LYS A 6 8.107 -2.312 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 6 5.430 -2.935 -1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.228 -3.806 -2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.787 -4.454 -3.301 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.183 -1.450 -3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.974 -2.356 -4.371 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.920 -2.997 -5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.999 -2.716 -3.911 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.401 -0.437 -5.364 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.797 -0.966 -5.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.950 0.905 -4.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.919 -0.379 -3.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.448 -0.250 -3.037 1.00 0.00 H new ATOM 90 N GLY A 7 7.231 -5.341 -0.358 1.00 0.00 N ATOM 91 CA GLY A 7 7.184 -6.567 0.422 1.00 0.00 C ATOM 92 C GLY A 7 8.179 -6.481 1.566 1.00 0.00 C ATOM 93 O GLY A 7 7.790 -6.355 2.726 1.00 0.00 O ATOM 0 H GLY A 7 8.179 -5.066 -0.616 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.178 -6.723 0.812 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.416 -7.423 -0.212 1.00 0.00 H new ATOM 97 N ARG A 8 9.470 -6.563 1.229 1.00 0.00 N ATOM 98 CA ARG A 8 10.559 -6.604 2.189 1.00 0.00 C ATOM 99 C ARG A 8 10.959 -5.167 2.510 1.00 0.00 C ATOM 100 O ARG A 8 12.039 -4.715 2.137 1.00 0.00 O ATOM 101 CB ARG A 8 11.692 -7.449 1.598 1.00 0.00 C ATOM 102 CG ARG A 8 11.273 -8.927 1.614 1.00 0.00 C ATOM 103 CD ARG A 8 11.936 -9.760 0.511 1.00 0.00 C ATOM 104 NE ARG A 8 11.587 -9.293 -0.840 1.00 0.00 N ATOM 105 CZ ARG A 8 10.387 -9.409 -1.435 1.00 0.00 C ATOM 106 NH1 ARG A 8 9.332 -9.954 -0.813 1.00 0.00 N ATOM 107 NH2 ARG A 8 10.241 -8.971 -2.687 1.00 0.00 N ATOM 0 H ARG A 8 9.785 -6.603 0.260 1.00 0.00 H new ATOM 0 HA ARG A 8 10.276 -7.075 3.130 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.908 -7.130 0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.606 -7.310 2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.523 -9.357 2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.190 -8.991 1.506 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.018 -9.724 0.635 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.637 -10.803 0.619 1.00 0.00 H new ATOM 0 HE ARG A 8 12.326 -8.838 -1.376 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.425 -10.297 0.143 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.436 -10.026 -1.296 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.033 -8.556 -3.178 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.337 -9.051 -3.153 1.00 0.00 H new ATOM 121 N CYS A 9 10.039 -4.463 3.182 1.00 0.00 N ATOM 122 CA CYS A 9 10.059 -3.024 3.400 1.00 0.00 C ATOM 123 C CYS A 9 11.340 -2.581 4.099 1.00 0.00 C ATOM 124 O CYS A 9 11.435 -2.626 5.324 1.00 0.00 O ATOM 125 CB CYS A 9 8.820 -2.601 4.197 1.00 0.00 C ATOM 126 SG CYS A 9 7.242 -2.995 3.401 1.00 0.00 S ATOM 0 H CYS A 9 9.225 -4.909 3.605 1.00 0.00 H new ATOM 0 HA CYS A 9 10.038 -2.529 2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.850 -3.084 5.174 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.866 -1.526 4.371 1.00 0.00 H new ATOM 131 N THR A 10 12.321 -2.154 3.301 1.00 0.00 N ATOM 132 CA THR A 10 13.619 -1.713 3.778 1.00 0.00 C ATOM 133 C THR A 10 13.519 -0.252 4.208 1.00 0.00 C ATOM 134 O THR A 10 13.980 0.109 5.289 1.00 0.00 O ATOM 135 CB THR A 10 14.649 -1.942 2.665 1.00 0.00 C ATOM 136 OG1 THR A 10 14.690 -3.323 2.366 1.00 0.00 O ATOM 137 CG2 THR A 10 16.051 -1.493 3.085 1.00 0.00 C ATOM 0 H THR A 10 12.226 -2.107 2.286 1.00 0.00 H new ATOM 0 HA THR A 10 13.944 -2.282 4.649 1.00 0.00 H new ATOM 0 HB THR A 10 14.348 -1.354 1.798 1.00 0.00 H new ATOM 0 HG1 THR A 10 13.786 -3.640 2.159 1.00 0.00 H new ATOM 0 HG21 THR A 10 16.750 -1.672 2.268 1.00 0.00 H new ATOM 0 HG22 THR A 10 16.036 -0.429 3.323 1.00 0.00 H new ATOM 0 HG23 THR A 10 16.366 -2.057 3.963 1.00 0.00 H new ATOM 145 N GLU A 11 12.889 0.572 3.365 1.00 0.00 N ATOM 146 CA GLU A 11 12.529 1.947 3.669 1.00 0.00 C ATOM 147 C GLU A 11 11.084 1.987 4.182 1.00 0.00 C ATOM 148 O GLU A 11 10.466 0.945 4.399 1.00 0.00 O ATOM 149 CB GLU A 11 12.761 2.826 2.425 1.00 0.00 C ATOM 150 CG GLU A 11 12.256 2.221 1.107 1.00 0.00 C ATOM 151 CD GLU A 11 10.821 1.719 1.198 1.00 0.00 C ATOM 152 OE1 GLU A 11 9.906 2.570 1.200 1.00 0.00 O ATOM 153 OE2 GLU A 11 10.659 0.482 1.269 1.00 0.00 O ATOM 0 H GLU A 11 12.610 0.286 2.427 1.00 0.00 H new ATOM 0 HA GLU A 11 13.160 2.352 4.460 1.00 0.00 H new ATOM 0 HB2 GLU A 11 12.270 3.787 2.579 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.829 3.025 2.332 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.324 2.971 0.319 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.907 1.396 0.819 1.00 0.00 H new ATOM 160 N GLY A 12 10.545 3.198 4.359 1.00 0.00 N ATOM 161 CA GLY A 12 9.154 3.427 4.696 1.00 0.00 C ATOM 162 C GLY A 12 8.684 4.700 4.004 1.00 0.00 C ATOM 163 O GLY A 12 8.417 5.698 4.669 1.00 0.00 O ATOM 0 H GLY A 12 11.084 4.059 4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.545 2.580 4.381 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.038 3.519 5.776 1.00 0.00 H new ATOM 167 N PHE A 13 8.587 4.653 2.669 1.00 0.00 N ATOM 168 CA PHE A 13 8.146 5.767 1.834 1.00 0.00 C ATOM 169 C PHE A 13 6.812 6.349 2.313 1.00 0.00 C ATOM 170 O PHE A 13 6.607 7.560 2.269 1.00 0.00 O ATOM 171 CB PHE A 13 8.070 5.333 0.360 1.00 0.00 C ATOM 172 CG PHE A 13 6.809 4.593 -0.070 1.00 0.00 C ATOM 173 CD1 PHE A 13 6.394 3.419 0.589 1.00 0.00 C ATOM 174 CD2 PHE A 13 6.009 5.123 -1.100 1.00 0.00 C ATOM 175 CE1 PHE A 13 5.151 2.840 0.283 1.00 0.00 C ATOM 176 CE2 PHE A 13 4.798 4.504 -1.450 1.00 0.00 C ATOM 177 CZ PHE A 13 4.362 3.369 -0.749 1.00 0.00 C ATOM 0 H PHE A 13 8.819 3.818 2.132 1.00 0.00 H new ATOM 0 HA PHE A 13 8.886 6.563 1.922 1.00 0.00 H new ATOM 0 HB2 PHE A 13 8.172 6.222 -0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.928 4.695 0.148 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.033 2.963 1.331 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.329 6.011 -1.624 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.802 1.985 0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.202 4.901 -2.258 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.421 2.904 -1.004 1.00 0.00 H new ATOM 187 N ASN A 14 5.916 5.468 2.766 1.00 0.00 N ATOM 188 CA ASN A 14 4.585 5.775 3.244 1.00 0.00 C ATOM 189 C ASN A 14 4.075 4.510 3.923 1.00 0.00 C ATOM 190 O ASN A 14 3.934 3.477 3.270 1.00 0.00 O ATOM 191 CB ASN A 14 3.679 6.168 2.070 1.00 0.00 C ATOM 192 CG ASN A 14 2.218 6.292 2.490 1.00 0.00 C ATOM 193 OD1 ASN A 14 1.913 6.571 3.648 1.00 0.00 O ATOM 194 ND2 ASN A 14 1.306 6.070 1.543 1.00 0.00 N ATOM 0 H ASN A 14 6.121 4.470 2.807 1.00 0.00 H new ATOM 0 HA ASN A 14 4.591 6.615 3.938 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.018 7.116 1.653 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.767 5.423 1.280 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.313 6.129 1.768 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.602 5.841 0.594 1.00 0.00 H new ATOM 201 N VAL A 15 3.809 4.587 5.228 1.00 0.00 N ATOM 202 CA VAL A 15 3.297 3.470 6.003 1.00 0.00 C ATOM 203 C VAL A 15 1.801 3.283 5.734 1.00 0.00 C ATOM 204 O VAL A 15 1.331 2.150 5.653 1.00 0.00 O ATOM 205 CB VAL A 15 3.630 3.674 7.488 1.00 0.00 C ATOM 206 CG1 VAL A 15 2.944 4.899 8.100 1.00 0.00 C ATOM 207 CG2 VAL A 15 3.269 2.428 8.303 1.00 0.00 C ATOM 0 H VAL A 15 3.946 5.436 5.776 1.00 0.00 H new ATOM 0 HA VAL A 15 3.782 2.543 5.696 1.00 0.00 H new ATOM 0 HB VAL A 15 4.705 3.849 7.530 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.222 4.985 9.151 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.259 5.796 7.567 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.863 4.789 8.019 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.514 2.596 9.352 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.202 2.227 8.207 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.834 1.573 7.931 1.00 0.00 H new ATOM 217 N ASP A 16 1.064 4.389 5.565 1.00 0.00 N ATOM 218 CA ASP A 16 -0.356 4.377 5.251 1.00 0.00 C ATOM 219 C ASP A 16 -0.522 4.144 3.750 1.00 0.00 C ATOM 220 O ASP A 16 -0.910 5.043 3.004 1.00 0.00 O ATOM 221 CB ASP A 16 -0.987 5.694 5.721 1.00 0.00 C ATOM 222 CG ASP A 16 -2.510 5.629 5.678 1.00 0.00 C ATOM 223 OD1 ASP A 16 -3.079 5.947 4.611 1.00 0.00 O ATOM 224 OD2 ASP A 16 -3.086 5.239 6.715 1.00 0.00 O ATOM 0 H ASP A 16 1.452 5.329 5.646 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.872 3.570 5.771 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.659 5.914 6.737 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.638 6.512 5.090 1.00 0.00 H new ATOM 229 N LYS A 17 -0.184 2.932 3.299 1.00 0.00 N ATOM 230 CA LYS A 17 -0.122 2.614 1.883 1.00 0.00 C ATOM 231 C LYS A 17 -1.490 2.763 1.228 1.00 0.00 C ATOM 232 O LYS A 17 -2.481 2.214 1.706 1.00 0.00 O ATOM 233 CB LYS A 17 0.413 1.198 1.657 1.00 0.00 C ATOM 234 CG LYS A 17 1.846 1.043 2.175 1.00 0.00 C ATOM 235 CD LYS A 17 2.591 -0.083 1.452 1.00 0.00 C ATOM 236 CE LYS A 17 1.921 -1.450 1.616 1.00 0.00 C ATOM 237 NZ LYS A 17 2.594 -2.461 0.786 1.00 0.00 N ATOM 0 H LYS A 17 0.053 2.150 3.910 1.00 0.00 H new ATOM 0 HA LYS A 17 0.566 3.322 1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.235 0.480 2.160 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.384 0.964 0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.385 1.981 2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.826 0.837 3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.658 0.157 0.391 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.611 -0.137 1.832 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.952 -1.752 2.663 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.870 -1.382 1.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.169 -3.394 0.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.484 -2.215 -0.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.605 -2.491 1.027 1.00 0.00 H new ATOM 251 N LYS A 18 -1.515 3.488 0.106 1.00 0.00 N ATOM 252 CA LYS A 18 -2.647 3.527 -0.797 1.00 0.00 C ATOM 253 C LYS A 18 -2.597 2.272 -1.666 1.00 0.00 C ATOM 254 O LYS A 18 -3.610 1.598 -1.820 1.00 0.00 O ATOM 255 CB LYS A 18 -2.605 4.815 -1.630 1.00 0.00 C ATOM 256 CG LYS A 18 -2.523 6.087 -0.772 1.00 0.00 C ATOM 257 CD LYS A 18 -3.630 6.270 0.277 1.00 0.00 C ATOM 258 CE LYS A 18 -5.028 6.497 -0.318 1.00 0.00 C ATOM 259 NZ LYS A 18 -5.744 5.242 -0.607 1.00 0.00 N ATOM 0 H LYS A 18 -0.733 4.069 -0.196 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.590 3.537 -0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.745 4.780 -2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.495 4.864 -2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.561 6.093 -0.260 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.535 6.950 -1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.658 5.388 0.917 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.376 7.118 0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.619 7.094 0.376 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.936 7.076 -1.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.710 5.459 -0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.242 4.720 -1.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.786 4.660 0.254 1.00 0.00 H new ATOM 273 N CYS A 19 -1.408 1.936 -2.186 1.00 0.00 N ATOM 274 CA CYS A 19 -1.114 0.683 -2.873 1.00 0.00 C ATOM 275 C CYS A 19 -1.781 0.601 -4.250 1.00 0.00 C ATOM 276 O CYS A 19 -2.871 1.131 -4.461 1.00 0.00 O ATOM 277 CB CYS A 19 -1.451 -0.523 -1.981 1.00 0.00 C ATOM 278 SG CYS A 19 -0.966 -2.127 -2.655 1.00 0.00 S ATOM 0 H CYS A 19 -0.600 2.556 -2.135 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.041 0.657 -3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.964 -0.389 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.525 -0.532 -1.798 1.00 0.00 H new ATOM 283 N GLN A 20 -1.102 -0.061 -5.195 1.00 0.00 N ATOM 284 CA GLN A 20 -1.603 -0.331 -6.535 1.00 0.00 C ATOM 285 C GLN A 20 -1.614 -1.841 -6.763 1.00 0.00 C ATOM 286 O GLN A 20 -2.664 -2.415 -7.042 1.00 0.00 O ATOM 287 CB GLN A 20 -0.742 0.392 -7.579 1.00 0.00 C ATOM 288 CG GLN A 20 -0.864 1.920 -7.497 1.00 0.00 C ATOM 289 CD GLN A 20 -2.244 2.413 -7.929 1.00 0.00 C ATOM 290 OE1 GLN A 20 -2.465 2.675 -9.108 1.00 0.00 O ATOM 291 NE2 GLN A 20 -3.174 2.546 -6.982 1.00 0.00 N ATOM 0 H GLN A 20 -0.164 -0.431 -5.038 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.621 0.045 -6.638 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.301 0.108 -7.442 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.034 0.062 -8.576 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.668 2.244 -6.475 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.102 2.378 -8.128 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.951 2.318 -6.013 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.108 2.876 -7.227 1.00 0.00 H new ATOM 300 N CYS A 21 -0.448 -2.476 -6.601 1.00 0.00 N ATOM 301 CA CYS A 21 -0.292 -3.919 -6.515 1.00 0.00 C ATOM 302 C CYS A 21 1.083 -4.186 -5.911 1.00 0.00 C ATOM 303 O CYS A 21 2.061 -4.361 -6.636 1.00 0.00 O ATOM 304 CB CYS A 21 -0.451 -4.598 -7.880 1.00 0.00 C ATOM 305 SG CYS A 21 -0.183 -6.393 -7.816 1.00 0.00 S ATOM 0 H CYS A 21 0.438 -1.976 -6.524 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.075 -4.344 -5.887 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.452 -4.399 -8.264 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.254 -4.156 -8.584 1.00 0.00 H new ATOM 310 N ASP A 22 1.153 -4.182 -4.577 1.00 0.00 N ATOM 311 CA ASP A 22 2.383 -4.403 -3.829 1.00 0.00 C ATOM 312 C ASP A 22 2.522 -5.906 -3.567 1.00 0.00 C ATOM 313 O ASP A 22 2.009 -6.709 -4.344 1.00 0.00 O ATOM 314 CB ASP A 22 2.356 -3.564 -2.538 1.00 0.00 C ATOM 315 CG ASP A 22 2.333 -2.053 -2.771 1.00 0.00 C ATOM 316 OD1 ASP A 22 2.507 -1.618 -3.929 1.00 0.00 O ATOM 317 OD2 ASP A 22 2.171 -1.343 -1.756 1.00 0.00 O ATOM 0 H ASP A 22 0.341 -4.022 -3.981 1.00 0.00 H new ATOM 0 HA ASP A 22 3.259 -4.080 -4.392 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.478 -3.844 -1.955 1.00 0.00 H new ATOM 0 HB3 ASP A 22 3.231 -3.814 -1.937 1.00 0.00 H new ATOM 322 N GLU A 23 3.199 -6.289 -2.479 1.00 0.00 N ATOM 323 CA GLU A 23 3.347 -7.671 -2.053 1.00 0.00 C ATOM 324 C GLU A 23 2.678 -7.825 -0.689 1.00 0.00 C ATOM 325 O GLU A 23 1.772 -8.637 -0.538 1.00 0.00 O ATOM 326 CB GLU A 23 4.833 -8.039 -1.982 1.00 0.00 C ATOM 327 CG GLU A 23 5.587 -7.779 -3.289 1.00 0.00 C ATOM 328 CD GLU A 23 7.080 -8.013 -3.091 1.00 0.00 C ATOM 329 OE1 GLU A 23 7.446 -9.178 -2.820 1.00 0.00 O ATOM 330 OE2 GLU A 23 7.835 -7.022 -3.196 1.00 0.00 O ATOM 0 H GLU A 23 3.667 -5.626 -1.861 1.00 0.00 H new ATOM 0 HA GLU A 23 2.872 -8.344 -2.767 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.303 -7.469 -1.181 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.927 -9.093 -1.721 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.209 -8.436 -4.072 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.413 -6.755 -3.620 1.00 0.00 H new ATOM 337 N LEU A 24 3.126 -7.027 0.290 1.00 0.00 N ATOM 338 CA LEU A 24 2.704 -7.064 1.683 1.00 0.00 C ATOM 339 C LEU A 24 1.182 -7.057 1.786 1.00 0.00 C ATOM 340 O LEU A 24 0.595 -7.981 2.344 1.00 0.00 O ATOM 341 CB LEU A 24 3.364 -5.893 2.427 1.00 0.00 C ATOM 342 CG LEU A 24 3.220 -5.932 3.958 1.00 0.00 C ATOM 343 CD1 LEU A 24 4.344 -5.097 4.581 1.00 0.00 C ATOM 344 CD2 LEU A 24 1.881 -5.363 4.444 1.00 0.00 C ATOM 0 H LEU A 24 3.826 -6.306 0.116 1.00 0.00 H new ATOM 0 HA LEU A 24 3.029 -7.990 2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.425 -5.875 2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.934 -4.961 2.060 1.00 0.00 H new ATOM 0 HG LEU A 24 3.271 -6.978 4.260 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.253 -5.117 5.667 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.309 -5.512 4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.270 -4.068 4.229 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.836 -5.417 5.532 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.791 -4.324 4.128 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.063 -5.944 4.018 1.00 0.00 H new ATOM 356 N CYS A 25 0.549 -6.019 1.233 1.00 0.00 N ATOM 357 CA CYS A 25 -0.896 -5.877 1.272 1.00 0.00 C ATOM 358 C CYS A 25 -1.565 -6.940 0.404 1.00 0.00 C ATOM 359 O CYS A 25 -2.563 -7.538 0.802 1.00 0.00 O ATOM 360 CB CYS A 25 -1.302 -4.474 0.825 1.00 0.00 C ATOM 361 SG CYS A 25 -3.038 -4.145 1.215 1.00 0.00 S ATOM 0 H CYS A 25 1.028 -5.260 0.749 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.232 -6.021 2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.669 -3.735 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.141 -4.370 -0.248 1.00 0.00 H new ATOM 366 N SER A 26 -1.000 -7.173 -0.784 1.00 0.00 N ATOM 367 CA SER A 26 -1.532 -8.078 -1.789 1.00 0.00 C ATOM 368 C SER A 26 -1.595 -9.533 -1.318 1.00 0.00 C ATOM 369 O SER A 26 -2.413 -10.293 -1.830 1.00 0.00 O ATOM 370 CB SER A 26 -0.689 -7.945 -3.056 1.00 0.00 C ATOM 371 OG SER A 26 -0.595 -6.580 -3.404 1.00 0.00 O ATOM 0 H SER A 26 -0.134 -6.720 -1.075 1.00 0.00 H new ATOM 0 HA SER A 26 -2.565 -7.794 -1.989 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.305 -8.361 -2.892 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.141 -8.511 -3.870 1.00 0.00 H new ATOM 0 HG SER A 26 -1.490 -6.182 -3.411 1.00 0.00 H new ATOM 377 N TYR A 27 -0.768 -9.922 -0.336 1.00 0.00 N ATOM 378 CA TYR A 27 -0.867 -11.226 0.312 1.00 0.00 C ATOM 379 C TYR A 27 -2.273 -11.441 0.877 1.00 0.00 C ATOM 380 O TYR A 27 -2.771 -12.564 0.870 1.00 0.00 O ATOM 381 CB TYR A 27 0.155 -11.360 1.448 1.00 0.00 C ATOM 382 CG TYR A 27 1.625 -11.199 1.094 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.136 -11.623 -0.148 1.00 0.00 C ATOM 384 CD2 TYR A 27 2.506 -10.693 2.067 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.502 -11.473 -0.437 1.00 0.00 C ATOM 386 CE2 TYR A 27 3.875 -10.563 1.784 1.00 0.00 C ATOM 387 CZ TYR A 27 4.372 -10.937 0.527 1.00 0.00 C ATOM 388 OH TYR A 27 5.698 -10.784 0.243 1.00 0.00 O ATOM 0 H TYR A 27 -0.015 -9.338 0.027 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.657 -11.982 -0.444 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.090 -10.620 2.210 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.025 -12.342 1.903 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.476 -12.065 -0.880 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.128 -10.403 3.036 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.884 -11.770 -1.402 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.546 -10.174 2.535 1.00 0.00 H new ATOM 0 HH TYR A 27 6.156 -10.399 1.019 1.00 0.00 H new ATOM 398 N TYR A 28 -2.915 -10.364 1.346 1.00 0.00 N ATOM 399 CA TYR A 28 -4.263 -10.398 1.894 1.00 0.00 C ATOM 400 C TYR A 28 -5.304 -10.191 0.788 1.00 0.00 C ATOM 401 O TYR A 28 -6.404 -9.723 1.077 1.00 0.00 O ATOM 402 CB TYR A 28 -4.397 -9.315 2.977 1.00 0.00 C ATOM 403 CG TYR A 28 -3.171 -9.101 3.848 1.00 0.00 C ATOM 404 CD1 TYR A 28 -2.459 -10.198 4.368 1.00 0.00 C ATOM 405 CD2 TYR A 28 -2.696 -7.796 4.072 1.00 0.00 C ATOM 406 CE1 TYR A 28 -1.243 -9.993 5.040 1.00 0.00 C ATOM 407 CE2 TYR A 28 -1.498 -7.590 4.773 1.00 0.00 C ATOM 408 CZ TYR A 28 -0.754 -8.690 5.230 1.00 0.00 C ATOM 409 OH TYR A 28 0.441 -8.496 5.859 1.00 0.00 O ATOM 0 H TYR A 28 -2.500 -9.432 1.352 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.444 -11.376 2.340 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.645 -8.371 2.492 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -5.237 -9.573 3.621 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.848 -11.199 4.250 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.256 -6.949 3.703 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.683 -10.839 5.411 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.148 -6.586 4.961 1.00 0.00 H new ATOM 0 HH TYR A 28 0.633 -7.536 5.908 1.00 0.00 H new ATOM 419 N GLN A 29 -4.954 -10.519 -0.466 1.00 0.00 N ATOM 420 CA GLN A 29 -5.726 -10.274 -1.677 1.00 0.00 C ATOM 421 C GLN A 29 -5.836 -8.769 -1.920 1.00 0.00 C ATOM 422 O GLN A 29 -5.106 -8.227 -2.748 1.00 0.00 O ATOM 423 CB GLN A 29 -7.094 -10.987 -1.664 1.00 0.00 C ATOM 424 CG GLN A 29 -6.978 -12.515 -1.738 1.00 0.00 C ATOM 425 CD GLN A 29 -6.377 -13.138 -0.479 1.00 0.00 C ATOM 426 OE1 GLN A 29 -5.316 -13.753 -0.536 1.00 0.00 O ATOM 427 NE2 GLN A 29 -7.056 -12.984 0.660 1.00 0.00 N ATOM 0 H GLN A 29 -4.071 -10.990 -0.664 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.194 -10.713 -2.521 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.631 -10.713 -0.756 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.689 -10.633 -2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.967 -12.940 -1.908 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.364 -12.784 -2.597 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -7.934 -12.465 0.664 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.696 -13.385 1.526 1.00 0.00 H new ATOM 436 N SER A 30 -6.748 -8.131 -1.175 1.00 0.00 N ATOM 437 CA SER A 30 -7.047 -6.708 -1.107 1.00 0.00 C ATOM 438 C SER A 30 -6.537 -5.900 -2.301 1.00 0.00 C ATOM 439 O SER A 30 -7.138 -5.963 -3.371 1.00 0.00 O ATOM 440 CB SER A 30 -6.595 -6.163 0.254 1.00 0.00 C ATOM 441 OG SER A 30 -5.207 -6.349 0.440 1.00 0.00 O ATOM 0 H SER A 30 -7.351 -8.658 -0.544 1.00 0.00 H new ATOM 0 HA SER A 30 -8.127 -6.586 -1.184 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.835 -5.102 0.323 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.143 -6.666 1.051 1.00 0.00 H new ATOM 0 HG SER A 30 -4.793 -5.496 0.687 1.00 0.00 H new ATOM 447 N CYS A 31 -5.454 -5.140 -2.095 1.00 0.00 N ATOM 448 CA CYS A 31 -4.913 -4.144 -3.006 1.00 0.00 C ATOM 449 C CYS A 31 -4.892 -4.606 -4.460 1.00 0.00 C ATOM 450 O CYS A 31 -5.551 -4.012 -5.311 1.00 0.00 O ATOM 451 CB CYS A 31 -3.509 -3.756 -2.538 1.00 0.00 C ATOM 452 SG CYS A 31 -2.605 -2.727 -3.713 1.00 0.00 S ATOM 0 H CYS A 31 -4.907 -5.214 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.573 -3.277 -2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.587 -3.225 -1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.936 -4.664 -2.349 1.00 0.00 H new ATOM 457 N CYS A 32 -4.112 -5.650 -4.750 1.00 0.00 N ATOM 458 CA CYS A 32 -3.886 -6.066 -6.122 1.00 0.00 C ATOM 459 C CYS A 32 -5.141 -6.679 -6.741 1.00 0.00 C ATOM 460 O CYS A 32 -5.353 -6.534 -7.943 1.00 0.00 O ATOM 461 CB CYS A 32 -2.696 -7.016 -6.201 1.00 0.00 C ATOM 462 SG CYS A 32 -2.062 -7.217 -7.886 1.00 0.00 S ATOM 0 H CYS A 32 -3.631 -6.216 -4.051 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.649 -5.179 -6.709 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.897 -6.643 -5.560 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.989 -7.990 -5.810 1.00 0.00 H new ATOM 467 N THR A 33 -5.981 -7.338 -5.931 1.00 0.00 N ATOM 468 CA THR A 33 -7.248 -7.877 -6.399 1.00 0.00 C ATOM 469 C THR A 33 -8.265 -6.744 -6.552 1.00 0.00 C ATOM 470 O THR A 33 -9.126 -6.553 -5.695 1.00 0.00 O ATOM 471 CB THR A 33 -7.750 -8.992 -5.470 1.00 0.00 C ATOM 472 OG1 THR A 33 -7.877 -8.531 -4.144 1.00 0.00 O ATOM 473 CG2 THR A 33 -6.803 -10.194 -5.496 1.00 0.00 C ATOM 0 H THR A 33 -5.796 -7.507 -4.942 1.00 0.00 H new ATOM 0 HA THR A 33 -7.105 -8.333 -7.379 1.00 0.00 H new ATOM 0 HB THR A 33 -8.730 -9.299 -5.835 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.606 -7.590 -4.097 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.181 -10.970 -4.830 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.741 -10.586 -6.511 1.00 0.00 H new ATOM 0 HG23 THR A 33 -5.812 -9.883 -5.166 1.00 0.00 H new ATOM 481 N ASP A 34 -8.156 -6.019 -7.670 1.00 0.00 N ATOM 482 CA ASP A 34 -9.142 -5.077 -8.184 1.00 0.00 C ATOM 483 C ASP A 34 -9.442 -3.939 -7.205 1.00 0.00 C ATOM 484 O ASP A 34 -10.556 -3.417 -7.196 1.00 0.00 O ATOM 485 CB ASP A 34 -10.429 -5.816 -8.577 1.00 0.00 C ATOM 486 CG ASP A 34 -10.167 -7.130 -9.306 1.00 0.00 C ATOM 487 OD1 ASP A 34 -9.748 -7.056 -10.481 1.00 0.00 O ATOM 488 OD2 ASP A 34 -10.379 -8.186 -8.667 1.00 0.00 O ATOM 0 H ASP A 34 -7.332 -6.080 -8.268 1.00 0.00 H new ATOM 0 HA ASP A 34 -8.711 -4.614 -9.071 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.014 -6.016 -7.679 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.032 -5.169 -9.213 1.00 0.00 H new ATOM 493 N TYR A 35 -8.460 -3.556 -6.381 1.00 0.00 N ATOM 494 CA TYR A 35 -8.611 -2.536 -5.353 1.00 0.00 C ATOM 495 C TYR A 35 -7.383 -1.629 -5.412 1.00 0.00 C ATOM 496 O TYR A 35 -6.795 -1.286 -4.387 1.00 0.00 O ATOM 497 CB TYR A 35 -8.759 -3.260 -4.009 1.00 0.00 C ATOM 498 CG TYR A 35 -9.223 -2.472 -2.800 1.00 0.00 C ATOM 499 CD1 TYR A 35 -10.315 -1.586 -2.886 1.00 0.00 C ATOM 500 CD2 TYR A 35 -8.719 -2.827 -1.536 1.00 0.00 C ATOM 501 CE1 TYR A 35 -10.879 -1.049 -1.718 1.00 0.00 C ATOM 502 CE2 TYR A 35 -9.263 -2.266 -0.372 1.00 0.00 C ATOM 503 CZ TYR A 35 -10.357 -1.394 -0.462 1.00 0.00 C ATOM 504 OH TYR A 35 -10.919 -0.882 0.668 1.00 0.00 O ATOM 0 H TYR A 35 -7.523 -3.958 -6.416 1.00 0.00 H new ATOM 0 HA TYR A 35 -9.491 -1.908 -5.496 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -9.458 -4.084 -4.154 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.793 -3.701 -3.764 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -10.719 -1.320 -3.852 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -7.908 -3.536 -1.462 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -11.716 -0.370 -1.786 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.840 -2.505 0.592 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.286 -0.960 1.412 1.00 0.00 H new ATOM 514 N THR A 36 -6.993 -1.274 -6.642 1.00 0.00 N ATOM 515 CA THR A 36 -5.760 -0.576 -6.970 1.00 0.00 C ATOM 516 C THR A 36 -5.918 0.920 -6.679 1.00 0.00 C ATOM 517 O THR A 36 -5.920 1.764 -7.572 1.00 0.00 O ATOM 518 CB THR A 36 -5.359 -0.940 -8.413 1.00 0.00 C ATOM 519 OG1 THR A 36 -4.087 -0.422 -8.733 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.363 -0.543 -9.505 1.00 0.00 C ATOM 0 H THR A 36 -7.558 -1.478 -7.466 1.00 0.00 H new ATOM 0 HA THR A 36 -4.927 -0.890 -6.342 1.00 0.00 H new ATOM 0 HB THR A 36 -5.344 -2.030 -8.411 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.856 -0.668 -9.653 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.980 -0.847 -10.479 1.00 0.00 H new ATOM 0 HG22 THR A 36 -7.316 -1.038 -9.320 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.506 0.537 -9.492 1.00 0.00 H new ATOM 528 N ALA A 37 -6.075 1.235 -5.390 1.00 0.00 N ATOM 529 CA ALA A 37 -6.440 2.552 -4.897 1.00 0.00 C ATOM 530 C ALA A 37 -6.202 2.626 -3.392 1.00 0.00 C ATOM 531 O ALA A 37 -5.641 3.607 -2.910 1.00 0.00 O ATOM 532 CB ALA A 37 -7.916 2.828 -5.202 1.00 0.00 C ATOM 0 H ALA A 37 -5.946 0.553 -4.642 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.824 3.302 -5.393 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.186 3.817 -4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -8.079 2.788 -6.279 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -8.535 2.076 -4.714 1.00 0.00 H new ATOM 538 N GLU A 38 -6.653 1.602 -2.657 1.00 0.00 N ATOM 539 CA GLU A 38 -6.535 1.518 -1.212 1.00 0.00 C ATOM 540 C GLU A 38 -6.114 0.096 -0.841 1.00 0.00 C ATOM 541 O GLU A 38 -6.543 -0.865 -1.474 1.00 0.00 O ATOM 542 CB GLU A 38 -7.866 1.935 -0.572 1.00 0.00 C ATOM 543 CG GLU A 38 -7.848 1.910 0.961 1.00 0.00 C ATOM 544 CD GLU A 38 -6.682 2.695 1.560 1.00 0.00 C ATOM 545 OE1 GLU A 38 -6.794 3.937 1.642 1.00 0.00 O ATOM 546 OE2 GLU A 38 -5.678 2.046 1.924 1.00 0.00 O ATOM 0 H GLU A 38 -7.120 0.794 -3.069 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.773 2.198 -0.832 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.121 2.940 -0.907 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.654 1.271 -0.928 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.785 2.321 1.336 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.795 0.876 1.301 1.00 0.00 H new ATOM 553 N CYS A 39 -5.260 -0.028 0.179 1.00 0.00 N ATOM 554 CA CYS A 39 -4.847 -1.294 0.760 1.00 0.00 C ATOM 555 C CYS A 39 -5.850 -1.715 1.830 1.00 0.00 C ATOM 556 O CYS A 39 -6.276 -2.868 1.859 1.00 0.00 O ATOM 557 CB CYS A 39 -3.452 -1.142 1.379 1.00 0.00 C ATOM 558 SG CYS A 39 -2.968 -2.519 2.451 1.00 0.00 S ATOM 0 H CYS A 39 -4.828 0.778 0.632 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.812 -2.059 -0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.719 -1.043 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.420 -0.218 1.956 1.00 0.00 H new ATOM 563 N LYS A 40 -6.187 -0.771 2.718 1.00 0.00 N ATOM 564 CA LYS A 40 -7.006 -0.974 3.905 1.00 0.00 C ATOM 565 C LYS A 40 -8.313 -1.682 3.534 1.00 0.00 C ATOM 566 O LYS A 40 -9.121 -1.092 2.820 1.00 0.00 O ATOM 567 CB LYS A 40 -7.329 0.386 4.537 1.00 0.00 C ATOM 568 CG LYS A 40 -6.082 1.152 4.998 1.00 0.00 C ATOM 569 CD LYS A 40 -6.467 2.598 5.336 1.00 0.00 C ATOM 570 CE LYS A 40 -5.250 3.526 5.331 1.00 0.00 C ATOM 571 NZ LYS A 40 -4.774 3.812 3.963 1.00 0.00 N ATOM 0 H LYS A 40 -5.879 0.196 2.618 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.456 -1.593 4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.874 0.994 3.815 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.990 0.235 5.390 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.646 0.667 5.871 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.324 1.140 4.215 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.201 2.957 4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.943 2.628 6.316 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.506 4.462 5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.445 3.070 5.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.004 4.509 4.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.425 2.935 3.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.558 4.193 3.395 1.00 0.00 H new ATOM 585 N PRO A 41 -8.541 -2.930 3.975 1.00 0.00 N ATOM 586 CA PRO A 41 -9.701 -3.704 3.569 1.00 0.00 C ATOM 587 C PRO A 41 -10.959 -3.133 4.224 1.00 0.00 C ATOM 588 O PRO A 41 -11.151 -3.270 5.430 1.00 0.00 O ATOM 589 CB PRO A 41 -9.406 -5.138 4.012 1.00 0.00 C ATOM 590 CG PRO A 41 -8.482 -4.963 5.214 1.00 0.00 C ATOM 591 CD PRO A 41 -7.681 -3.713 4.848 1.00 0.00 C ATOM 0 HA PRO A 41 -9.883 -3.670 2.495 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -10.319 -5.669 4.283 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -8.927 -5.712 3.219 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -9.043 -4.827 6.139 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.836 -5.829 5.357 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -7.411 -3.147 5.740 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.751 -3.978 4.345 1.00 0.00 H new