USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 373 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 53:sc= 0.00053 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.0705 F(o=-1.1,f=-0.071) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= -1.31! (180deg=-1.41!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 153:sc= 0.258 USER MOD Single : A 23 LYS NZ :NH3+ 159:sc= -0.229 (180deg=-0.779) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= -0.0112 (180deg=-0.0977) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0829) USER MOD Single : A 34 ASN : amide:sc= -0.833 X(o=-0.83,f=-0.54) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.794 F(o=-2.1!,f=-0.79) USER MOD Single : A 40 TYR OH : rot -164:sc= 1.2 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.700 -9.714 13.509 1.00 0.00 N ATOM 2 CA MET A 1 3.417 -9.126 13.135 1.00 0.00 C ATOM 3 C MET A 1 2.425 -10.195 12.737 1.00 0.00 C ATOM 4 O MET A 1 2.713 -11.075 11.915 1.00 0.00 O ATOM 5 CB MET A 1 3.622 -8.104 11.983 1.00 0.00 C ATOM 6 CG MET A 1 2.510 -7.048 11.812 1.00 0.00 C ATOM 7 SD MET A 1 2.242 -6.723 10.061 1.00 0.00 S ATOM 8 CE MET A 1 1.005 -5.427 10.217 1.00 0.00 C ATOM 0 H1 MET A 1 5.363 -8.959 13.778 1.00 0.00 H new ATOM 0 H2 MET A 1 4.565 -10.359 14.314 1.00 0.00 H new ATOM 0 H3 MET A 1 5.087 -10.244 12.702 1.00 0.00 H new ATOM 0 HA MET A 1 3.008 -8.604 14.000 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.566 -7.585 12.147 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.720 -8.655 11.048 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.587 -7.401 12.271 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.789 -6.127 12.324 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.706 -5.088 9.225 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.135 -5.816 10.745 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.424 -4.590 10.775 1.00 0.00 H new ATOM 20 N LYS A 2 1.236 -10.133 13.306 1.00 0.00 N ATOM 21 CA LYS A 2 0.188 -11.113 13.029 1.00 0.00 C ATOM 22 C LYS A 2 -0.954 -10.483 12.261 1.00 0.00 C ATOM 23 O LYS A 2 -0.840 -9.363 11.749 1.00 0.00 O ATOM 24 CB LYS A 2 -0.298 -11.735 14.368 1.00 0.00 C ATOM 25 CG LYS A 2 -0.267 -10.745 15.561 1.00 0.00 C ATOM 26 CD LYS A 2 -0.506 -11.388 16.930 1.00 0.00 C ATOM 27 CE LYS A 2 -0.978 -10.316 17.921 1.00 0.00 C ATOM 28 NZ LYS A 2 0.164 -9.870 18.740 1.00 0.00 N ATOM 0 H LYS A 2 0.964 -9.408 13.971 1.00 0.00 H new ATOM 0 HA LYS A 2 0.593 -11.907 12.401 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.316 -12.104 14.239 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.326 -12.597 14.606 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.700 -10.243 15.574 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.023 -9.977 15.398 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.253 -12.177 16.848 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.411 -11.854 17.290 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.406 -9.470 17.383 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.764 -10.717 18.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.154 -9.143 19.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.553 -10.680 19.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.900 -9.472 18.122 1.00 0.00 H new ATOM 42 N LEU A 3 -2.053 -11.197 12.131 1.00 0.00 N ATOM 43 CA LEU A 3 -3.304 -10.764 11.513 1.00 0.00 C ATOM 44 C LEU A 3 -3.327 -11.131 10.043 1.00 0.00 C ATOM 45 O LEU A 3 -4.160 -11.930 9.588 1.00 0.00 O ATOM 46 CB LEU A 3 -3.614 -9.247 11.692 1.00 0.00 C ATOM 47 CG LEU A 3 -3.845 -8.707 13.130 1.00 0.00 C ATOM 48 CD1 LEU A 3 -3.048 -7.415 13.356 1.00 0.00 C ATOM 49 CD2 LEU A 3 -5.334 -8.452 13.424 1.00 0.00 C ATOM 0 H LEU A 3 -2.107 -12.156 12.473 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.092 -11.298 12.044 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.789 -8.685 11.255 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.503 -9.018 11.104 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.495 -9.478 13.816 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.223 -7.052 14.369 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.985 -7.615 13.220 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.369 -6.659 12.639 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.445 -8.075 14.441 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.723 -7.716 12.720 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.890 -9.384 13.319 1.00 0.00 H new ATOM 61 N LEU A 4 -2.451 -10.525 9.265 1.00 0.00 N ATOM 62 CA LEU A 4 -2.413 -10.731 7.817 1.00 0.00 C ATOM 63 C LEU A 4 -3.694 -10.288 7.136 1.00 0.00 C ATOM 64 O LEU A 4 -3.919 -10.596 5.955 1.00 0.00 O ATOM 65 CB LEU A 4 -2.069 -12.226 7.516 1.00 0.00 C ATOM 66 CG LEU A 4 -2.355 -12.822 6.109 1.00 0.00 C ATOM 67 CD1 LEU A 4 -1.338 -13.926 5.788 1.00 0.00 C ATOM 68 CD2 LEU A 4 -3.782 -13.381 5.981 1.00 0.00 C ATOM 0 H LEU A 4 -1.744 -9.876 9.611 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.629 -10.100 7.397 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.006 -12.360 7.715 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.608 -12.835 8.242 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.260 -12.005 5.393 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.547 -14.337 4.800 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.331 -13.508 5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.413 -14.718 6.534 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.926 -13.784 4.979 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.930 -14.173 6.715 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.503 -12.583 6.158 1.00 0.00 H new ATOM 80 N SER A 5 -4.528 -9.525 7.813 1.00 0.00 N ATOM 81 CA SER A 5 -5.722 -8.869 7.270 1.00 0.00 C ATOM 82 C SER A 5 -6.353 -9.589 6.098 1.00 0.00 C ATOM 83 O SER A 5 -7.255 -10.421 6.258 1.00 0.00 O ATOM 84 CB SER A 5 -5.395 -7.396 6.903 1.00 0.00 C ATOM 85 OG SER A 5 -5.401 -6.528 8.041 1.00 0.00 O ATOM 0 H SER A 5 -4.394 -9.330 8.805 1.00 0.00 H new ATOM 0 HA SER A 5 -6.472 -8.900 8.060 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.417 -7.354 6.424 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.122 -7.038 6.174 1.00 0.00 H new ATOM 0 HG SER A 5 -5.188 -5.615 7.757 1.00 0.00 H new ATOM 91 N SER A 6 -5.919 -9.250 4.899 1.00 0.00 N ATOM 92 CA SER A 6 -6.526 -9.719 3.657 1.00 0.00 C ATOM 93 C SER A 6 -7.752 -8.896 3.319 1.00 0.00 C ATOM 94 O SER A 6 -8.894 -9.369 3.387 1.00 0.00 O ATOM 95 CB SER A 6 -6.845 -11.235 3.704 1.00 0.00 C ATOM 96 OG SER A 6 -5.680 -12.051 3.535 1.00 0.00 O ATOM 0 H SER A 6 -5.122 -8.631 4.753 1.00 0.00 H new ATOM 0 HA SER A 6 -5.798 -9.581 2.858 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.315 -11.474 4.658 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.567 -11.474 2.924 1.00 0.00 H new ATOM 0 HG SER A 6 -4.994 -11.780 4.181 1.00 0.00 H new ATOM 102 N ILE A 7 -7.525 -7.660 2.911 1.00 0.00 N ATOM 103 CA ILE A 7 -8.621 -6.753 2.526 1.00 0.00 C ATOM 104 C ILE A 7 -8.048 -5.554 1.801 1.00 0.00 C ATOM 105 O ILE A 7 -7.172 -4.873 2.390 1.00 0.00 O ATOM 106 CB ILE A 7 -9.528 -6.282 3.747 1.00 0.00 C ATOM 107 CG1 ILE A 7 -9.377 -4.782 4.179 1.00 0.00 C ATOM 108 CG2 ILE A 7 -9.330 -7.158 5.022 1.00 0.00 C ATOM 109 CD1 ILE A 7 -8.298 -4.496 5.244 1.00 0.00 C ATOM 0 H ILE A 7 -6.594 -7.250 2.834 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.282 -7.318 1.869 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.529 -6.407 3.335 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.152 -4.189 3.293 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.338 -4.435 4.560 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.974 -6.789 5.820 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.588 -8.193 4.796 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -8.289 -7.105 5.342 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.281 -3.429 5.467 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -8.527 -5.053 6.153 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -7.323 -4.804 4.866 1.00 0.00 H new ATOM 121 N GLU A 8 -8.426 -5.246 0.580 1.00 0.00 N ATOM 122 CA GLU A 8 -7.780 -4.247 -0.279 1.00 0.00 C ATOM 123 C GLU A 8 -7.246 -3.032 0.454 1.00 0.00 C ATOM 124 O GLU A 8 -7.907 -1.999 0.609 1.00 0.00 O ATOM 125 CB GLU A 8 -8.811 -3.805 -1.362 1.00 0.00 C ATOM 126 CG GLU A 8 -10.329 -4.053 -1.084 1.00 0.00 C ATOM 127 CD GLU A 8 -11.081 -5.036 -1.985 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.575 -5.895 -2.509 1.00 0.00 O ATOM 129 OE2 GLU A 8 -12.412 -4.774 -2.093 1.00 0.00 O ATOM 0 H GLU A 8 -9.223 -5.696 0.130 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.902 -4.721 -0.718 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.675 -2.737 -1.535 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.556 -4.314 -2.292 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.426 -4.403 -0.056 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.839 -3.091 -1.142 1.00 0.00 H new ATOM 136 N GLN A 9 -6.003 -3.138 0.894 1.00 0.00 N ATOM 137 CA GLN A 9 -5.262 -2.010 1.447 1.00 0.00 C ATOM 138 C GLN A 9 -4.646 -1.182 0.343 1.00 0.00 C ATOM 139 O GLN A 9 -4.950 -1.347 -0.846 1.00 0.00 O ATOM 140 CB GLN A 9 -4.169 -2.535 2.409 1.00 0.00 C ATOM 141 CG GLN A 9 -3.556 -3.940 2.103 1.00 0.00 C ATOM 142 CD GLN A 9 -3.811 -5.094 3.083 1.00 0.00 C ATOM 143 OE1 GLN A 9 -4.680 -4.947 4.051 1.00 0.00 O flip ATOM 144 NE2 GLN A 9 -3.199 -6.146 2.993 1.00 0.00 N flip ATOM 0 H GLN A 9 -5.475 -4.011 0.879 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.949 -1.370 2.001 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.356 -1.809 2.424 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.590 -2.563 3.414 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.922 -4.252 1.125 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.477 -3.816 2.015 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.518 -6.278 2.245 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.368 -6.894 3.666 1.00 0.00 H new ATOM 153 N ALA A 10 -3.789 -0.255 0.722 1.00 0.00 N ATOM 154 CA ALA A 10 -2.977 0.492 -0.248 1.00 0.00 C ATOM 155 C ALA A 10 -1.839 1.180 0.468 1.00 0.00 C ATOM 156 O ALA A 10 -2.077 1.845 1.508 1.00 0.00 O ATOM 157 CB ALA A 10 -3.891 1.485 -0.988 1.00 0.00 C ATOM 0 H ALA A 10 -3.629 0.007 1.695 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.533 -0.177 -0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.304 2.049 -1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.679 0.938 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.338 2.172 -0.270 1.00 0.00 H new ATOM 163 N CYS A 11 -0.617 1.104 -0.012 1.00 0.00 N ATOM 164 CA CYS A 11 0.548 1.555 0.745 1.00 0.00 C ATOM 165 C CYS A 11 0.588 3.061 0.857 1.00 0.00 C ATOM 166 O CYS A 11 -0.237 3.783 0.284 1.00 0.00 O ATOM 167 CB CYS A 11 1.804 0.970 0.064 1.00 0.00 C ATOM 168 SG CYS A 11 2.036 1.704 -1.565 1.00 0.00 S ATOM 0 H CYS A 11 -0.395 0.730 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 11 0.499 1.196 1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.682 1.158 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.705 -0.112 -0.028 1.00 0.00 H new ATOM 173 N ASP A 12 1.536 3.563 1.629 1.00 0.00 N ATOM 174 CA ASP A 12 1.678 4.995 1.878 1.00 0.00 C ATOM 175 C ASP A 12 2.125 5.753 0.646 1.00 0.00 C ATOM 176 O ASP A 12 1.879 6.960 0.518 1.00 0.00 O ATOM 177 CB ASP A 12 2.656 5.239 3.062 1.00 0.00 C ATOM 178 CG ASP A 12 3.100 6.689 3.298 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.888 7.272 2.565 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.581 7.201 4.324 1.00 0.00 O ATOM 0 H ASP A 12 2.234 2.991 2.104 1.00 0.00 H new ATOM 0 HA ASP A 12 0.693 5.380 2.143 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.184 4.874 3.974 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.547 4.632 2.899 1.00 0.00 H new ATOM 185 N ILE A 13 2.831 5.088 -0.247 1.00 0.00 N ATOM 186 CA ILE A 13 3.425 5.741 -1.411 1.00 0.00 C ATOM 187 C ILE A 13 2.401 6.056 -2.475 1.00 0.00 C ATOM 188 O ILE A 13 2.531 7.024 -3.234 1.00 0.00 O ATOM 189 CB ILE A 13 4.613 4.870 -1.999 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.983 5.113 -1.284 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.831 5.076 -3.529 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.285 6.603 -1.008 1.00 0.00 C ATOM 0 H ILE A 13 3.012 4.086 -0.193 1.00 0.00 H new ATOM 0 HA ILE A 13 3.832 6.694 -1.074 1.00 0.00 H new ATOM 0 HB ILE A 13 4.287 3.847 -1.811 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.991 4.569 -0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.782 4.697 -1.898 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.658 4.451 -3.866 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.924 4.799 -4.066 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.063 6.123 -3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.251 6.692 -0.511 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.310 7.150 -1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.507 7.019 -0.368 1.00 0.00 H new ATOM 204 N CYS A 14 1.401 5.204 -2.596 1.00 0.00 N ATOM 205 CA CYS A 14 0.289 5.428 -3.512 1.00 0.00 C ATOM 206 C CYS A 14 -0.665 6.451 -2.927 1.00 0.00 C ATOM 207 O CYS A 14 -1.263 7.278 -3.622 1.00 0.00 O ATOM 208 CB CYS A 14 -0.342 4.055 -3.849 1.00 0.00 C ATOM 209 SG CYS A 14 0.903 3.041 -4.711 1.00 0.00 S ATOM 0 H CYS A 14 1.333 4.336 -2.064 1.00 0.00 H new ATOM 0 HA CYS A 14 0.614 5.862 -4.457 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.672 3.556 -2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.223 4.187 -4.477 1.00 0.00 H new ATOM 214 N ARG A 15 -0.782 6.442 -1.612 1.00 0.00 N ATOM 215 CA ARG A 15 -1.524 7.484 -0.901 1.00 0.00 C ATOM 216 C ARG A 15 -1.106 8.862 -1.358 1.00 0.00 C ATOM 217 O ARG A 15 -1.858 9.636 -1.974 1.00 0.00 O ATOM 218 CB ARG A 15 -1.315 7.288 0.626 1.00 0.00 C ATOM 219 CG ARG A 15 -1.193 8.586 1.464 1.00 0.00 C ATOM 220 CD ARG A 15 -0.809 8.302 2.926 1.00 0.00 C ATOM 221 NE ARG A 15 -1.966 8.657 3.786 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.027 7.891 4.004 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.196 6.708 3.491 1.00 0.00 N ATOM 224 NH2 ARG A 15 -3.945 8.355 4.776 1.00 0.00 N ATOM 0 H ARG A 15 -0.375 5.727 -1.008 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.587 7.398 -1.126 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.149 6.704 1.015 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.413 6.695 0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.444 9.238 1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.141 9.124 1.437 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.549 7.251 3.054 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.068 8.884 3.209 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.943 9.566 4.248 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.485 6.313 2.876 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.040 6.176 3.704 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.841 9.279 5.194 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.778 7.799 4.970 1.00 0.00 H new ATOM 238 N LEU A 16 0.153 9.192 -1.132 1.00 0.00 N ATOM 239 CA LEU A 16 0.696 10.538 -1.273 1.00 0.00 C ATOM 240 C LEU A 16 0.802 10.922 -2.730 1.00 0.00 C ATOM 241 O LEU A 16 0.447 12.025 -3.162 1.00 0.00 O ATOM 242 CB LEU A 16 2.091 10.632 -0.582 1.00 0.00 C ATOM 243 CG LEU A 16 2.132 10.830 0.957 1.00 0.00 C ATOM 244 CD1 LEU A 16 0.887 11.555 1.495 1.00 0.00 C ATOM 245 CD2 LEU A 16 2.287 9.476 1.663 1.00 0.00 C ATOM 0 H LEU A 16 0.851 8.510 -0.835 1.00 0.00 H new ATOM 0 HA LEU A 16 0.016 11.237 -0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.641 9.721 -0.816 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.635 11.459 -1.039 1.00 0.00 H new ATOM 0 HG LEU A 16 2.994 11.462 1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.969 11.666 2.576 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.812 12.540 1.034 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.004 10.974 1.257 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.314 9.629 2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.443 8.834 1.409 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.214 9.001 1.340 1.00 0.00 H new ATOM 257 N LYS A 17 1.278 9.972 -3.524 1.00 0.00 N ATOM 258 CA LYS A 17 1.562 10.220 -4.935 1.00 0.00 C ATOM 259 C LYS A 17 0.289 10.297 -5.750 1.00 0.00 C ATOM 260 O LYS A 17 0.268 10.800 -6.880 1.00 0.00 O ATOM 261 CB LYS A 17 2.500 9.106 -5.476 1.00 0.00 C ATOM 262 CG LYS A 17 4.003 9.403 -5.253 1.00 0.00 C ATOM 263 CD LYS A 17 4.919 8.997 -6.411 1.00 0.00 C ATOM 264 CE LYS A 17 5.996 10.073 -6.606 1.00 0.00 C ATOM 265 NZ LYS A 17 5.689 10.860 -7.813 1.00 0.00 N ATOM 0 H LYS A 17 1.477 9.020 -3.216 1.00 0.00 H new ATOM 0 HA LYS A 17 2.060 11.185 -5.027 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.248 8.163 -4.991 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.318 8.975 -6.543 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.124 10.471 -5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.331 8.886 -4.351 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.384 8.034 -6.201 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.338 8.878 -7.325 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.036 10.725 -5.734 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.977 9.608 -6.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.418 11.590 -7.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.672 10.232 -8.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.760 11.315 -7.704 1.00 0.00 H new ATOM 279 N LYS A 18 -0.784 9.770 -5.194 1.00 0.00 N ATOM 280 CA LYS A 18 -2.034 9.619 -5.935 1.00 0.00 C ATOM 281 C LYS A 18 -1.804 8.713 -7.139 1.00 0.00 C ATOM 282 O LYS A 18 -1.784 9.103 -8.311 1.00 0.00 O ATOM 283 CB LYS A 18 -2.640 10.984 -6.356 1.00 0.00 C ATOM 284 CG LYS A 18 -3.424 11.668 -5.206 1.00 0.00 C ATOM 285 CD LYS A 18 -4.403 12.772 -5.609 1.00 0.00 C ATOM 286 CE LYS A 18 -5.364 13.041 -4.441 1.00 0.00 C ATOM 287 NZ LYS A 18 -5.238 11.960 -3.447 1.00 0.00 N ATOM 0 H LYS A 18 -0.822 9.437 -4.231 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.768 9.156 -5.275 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.840 11.645 -6.689 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.305 10.835 -7.206 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.979 10.900 -4.668 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.703 12.090 -4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.860 13.681 -5.866 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.963 12.474 -6.496 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.135 14.002 -3.981 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.390 13.098 -4.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.912 12.121 -2.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.444 11.046 -3.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.270 11.948 -3.068 1.00 0.00 H new ATOM 301 N LEU A 19 -1.658 7.439 -6.829 1.00 0.00 N ATOM 302 CA LEU A 19 -1.319 6.385 -7.777 1.00 0.00 C ATOM 303 C LEU A 19 -2.375 5.293 -7.721 1.00 0.00 C ATOM 304 O LEU A 19 -3.451 5.436 -7.127 1.00 0.00 O ATOM 305 CB LEU A 19 0.076 5.781 -7.452 1.00 0.00 C ATOM 306 CG LEU A 19 1.426 6.413 -7.894 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.239 7.865 -8.350 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.483 6.361 -6.775 1.00 0.00 C ATOM 0 H LEU A 19 -1.776 7.093 -5.877 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.286 6.814 -8.779 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.123 5.693 -6.367 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.069 4.768 -7.854 1.00 0.00 H new ATOM 0 HG LEU A 19 1.784 5.817 -8.733 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.201 8.278 -8.652 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.550 7.895 -9.194 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.833 8.455 -7.528 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.410 6.813 -7.128 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.120 6.909 -5.906 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.669 5.323 -6.498 1.00 0.00 H new ATOM 320 N LYS A 20 -2.085 4.185 -8.374 1.00 0.00 N ATOM 321 CA LYS A 20 -2.853 2.956 -8.201 1.00 0.00 C ATOM 322 C LYS A 20 -2.271 2.144 -7.061 1.00 0.00 C ATOM 323 O LYS A 20 -1.714 2.701 -6.108 1.00 0.00 O ATOM 324 CB LYS A 20 -2.863 2.150 -9.527 1.00 0.00 C ATOM 325 CG LYS A 20 -3.767 2.773 -10.621 1.00 0.00 C ATOM 326 CD LYS A 20 -4.939 3.613 -10.106 1.00 0.00 C ATOM 327 CE LYS A 20 -6.046 2.683 -9.593 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.029 2.448 -10.667 1.00 0.00 N ATOM 0 H LYS A 20 -1.315 4.105 -9.038 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.885 3.199 -7.949 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.844 2.077 -9.907 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.200 1.134 -9.323 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.149 3.399 -11.266 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.163 1.969 -11.242 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.604 4.273 -9.306 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.323 4.249 -10.904 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.617 1.736 -9.265 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.537 3.128 -8.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.779 1.818 -10.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.447 3.354 -10.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.555 2.006 -11.481 1.00 0.00 H new ATOM 342 N CYS A 21 -2.429 0.836 -7.111 1.00 0.00 N ATOM 343 CA CYS A 21 -1.732 -0.071 -6.205 1.00 0.00 C ATOM 344 C CYS A 21 -2.105 -1.512 -6.474 1.00 0.00 C ATOM 345 O CYS A 21 -2.982 -2.087 -5.814 1.00 0.00 O ATOM 346 CB CYS A 21 -2.021 0.348 -4.748 1.00 0.00 C ATOM 347 SG CYS A 21 -0.760 -0.294 -3.617 1.00 0.00 S ATOM 0 H CYS A 21 -3.042 0.367 -7.778 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.658 -0.001 -6.376 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.054 1.435 -4.680 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.002 -0.020 -4.449 1.00 0.00 H new ATOM 352 N SER A 22 -1.484 -2.113 -7.471 1.00 0.00 N ATOM 353 CA SER A 22 -1.583 -3.550 -7.719 1.00 0.00 C ATOM 354 C SER A 22 -1.569 -4.374 -6.447 1.00 0.00 C ATOM 355 O SER A 22 -2.154 -5.469 -6.392 1.00 0.00 O ATOM 356 CB SER A 22 -0.461 -4.006 -8.688 1.00 0.00 C ATOM 357 OG SER A 22 0.823 -3.477 -8.340 1.00 0.00 O ATOM 0 H SER A 22 -0.891 -1.620 -8.139 1.00 0.00 H new ATOM 0 HA SER A 22 -2.553 -3.726 -8.184 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.411 -5.095 -8.692 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.714 -3.695 -9.702 1.00 0.00 H new ATOM 0 HG SER A 22 1.524 -4.086 -8.654 1.00 0.00 H new ATOM 363 N LYS A 23 -0.879 -3.914 -5.424 1.00 0.00 N ATOM 364 CA LYS A 23 -0.929 -4.474 -4.076 1.00 0.00 C ATOM 365 C LYS A 23 0.056 -5.597 -3.858 1.00 0.00 C ATOM 366 O LYS A 23 0.028 -6.259 -2.797 1.00 0.00 O ATOM 367 CB LYS A 23 -2.380 -4.940 -3.758 1.00 0.00 C ATOM 368 CG LYS A 23 -3.384 -3.766 -3.639 1.00 0.00 C ATOM 369 CD LYS A 23 -4.834 -4.160 -3.346 1.00 0.00 C ATOM 370 CE LYS A 23 -5.650 -2.893 -3.053 1.00 0.00 C ATOM 371 NZ LYS A 23 -5.343 -1.869 -4.067 1.00 0.00 N ATOM 0 H LYS A 23 -0.247 -3.117 -5.503 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.635 -3.682 -3.387 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.716 -5.620 -4.541 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.378 -5.504 -2.825 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.042 -3.098 -2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.362 -3.198 -4.569 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.258 -4.692 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.874 -4.839 -2.494 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.715 -3.123 -3.063 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.414 -2.517 -2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.114 -1.172 -4.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.454 -1.390 -3.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.244 -2.321 -4.998 1.00 0.00 H new ATOM 385 N GLU A 24 0.914 -5.885 -4.816 1.00 0.00 N ATOM 386 CA GLU A 24 2.030 -6.801 -4.606 1.00 0.00 C ATOM 387 C GLU A 24 2.739 -6.510 -3.294 1.00 0.00 C ATOM 388 O GLU A 24 2.703 -5.401 -2.748 1.00 0.00 O ATOM 389 CB GLU A 24 3.025 -6.739 -5.800 1.00 0.00 C ATOM 390 CG GLU A 24 3.198 -5.382 -6.559 1.00 0.00 C ATOM 391 CD GLU A 24 4.063 -5.361 -7.820 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.210 -5.790 -7.847 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.494 -4.864 -8.819 1.00 0.00 O ATOM 0 H GLU A 24 0.863 -5.497 -5.758 1.00 0.00 H new ATOM 0 HA GLU A 24 1.628 -7.813 -4.549 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.005 -7.039 -5.430 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.716 -7.489 -6.528 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.205 -5.025 -6.831 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.616 -4.660 -5.858 1.00 0.00 H new ATOM 400 N LYS A 25 3.423 -7.522 -2.788 1.00 0.00 N ATOM 401 CA LYS A 25 3.971 -7.486 -1.435 1.00 0.00 C ATOM 402 C LYS A 25 5.370 -8.058 -1.373 1.00 0.00 C ATOM 403 O LYS A 25 5.716 -9.002 -2.104 1.00 0.00 O ATOM 404 CB LYS A 25 3.026 -8.277 -0.483 1.00 0.00 C ATOM 405 CG LYS A 25 1.655 -7.594 -0.253 1.00 0.00 C ATOM 406 CD LYS A 25 0.619 -8.460 0.471 1.00 0.00 C ATOM 407 CE LYS A 25 1.326 -9.647 1.139 1.00 0.00 C ATOM 408 NZ LYS A 25 1.585 -9.331 2.555 1.00 0.00 N ATOM 0 H LYS A 25 3.615 -8.386 -3.295 1.00 0.00 H new ATOM 0 HA LYS A 25 4.037 -6.444 -1.121 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.861 -9.272 -0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.522 -8.408 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.811 -6.682 0.323 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.247 -7.295 -1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.093 -7.868 1.219 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.129 -8.819 -0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.709 -10.542 1.062 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.263 -9.861 0.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.064 -10.135 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.190 -8.488 2.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.684 -9.147 3.040 1.00 0.00 H new ATOM 422 N PRO A 26 6.193 -7.514 -0.500 1.00 0.00 N ATOM 423 CA PRO A 26 5.902 -6.314 0.407 1.00 0.00 C ATOM 424 C PRO A 26 5.705 -4.989 -0.296 1.00 0.00 C ATOM 425 O PRO A 26 4.783 -4.213 0.037 1.00 0.00 O ATOM 426 CB PRO A 26 7.105 -6.184 1.334 1.00 0.00 C ATOM 427 CG PRO A 26 8.233 -6.717 0.430 1.00 0.00 C ATOM 428 CD PRO A 26 7.582 -7.953 -0.210 1.00 0.00 C ATOM 0 HA PRO A 26 4.954 -6.513 0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.277 -5.153 1.644 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.991 -6.775 2.243 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.536 -5.984 -0.317 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.124 -6.977 1.002 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.104 -8.254 -1.118 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.598 -8.808 0.466 1.00 0.00 H new ATOM 436 N LYS A 27 6.554 -4.655 -1.247 1.00 0.00 N ATOM 437 CA LYS A 27 6.449 -3.407 -2.001 1.00 0.00 C ATOM 438 C LYS A 27 5.718 -3.644 -3.301 1.00 0.00 C ATOM 439 O LYS A 27 5.962 -4.650 -3.995 1.00 0.00 O ATOM 440 CB LYS A 27 7.870 -2.833 -2.258 1.00 0.00 C ATOM 441 CG LYS A 27 8.952 -3.429 -1.323 1.00 0.00 C ATOM 442 CD LYS A 27 9.770 -2.396 -0.543 1.00 0.00 C ATOM 443 CE LYS A 27 11.133 -2.212 -1.223 1.00 0.00 C ATOM 444 NZ LYS A 27 12.004 -3.353 -0.890 1.00 0.00 N ATOM 0 H LYS A 27 7.342 -5.240 -1.525 1.00 0.00 H new ATOM 0 HA LYS A 27 5.880 -2.680 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.150 -3.025 -3.294 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.845 -1.751 -2.130 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.468 -4.099 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.634 -4.035 -1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.237 -1.446 -0.506 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.906 -2.725 0.487 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.006 -2.140 -2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.593 -1.281 -0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.996 -3.095 -1.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.882 -3.602 0.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.750 -4.169 -1.483 1.00 0.00 H new ATOM 458 N CYS A 28 4.795 -2.763 -3.641 1.00 0.00 N ATOM 459 CA CYS A 28 4.158 -2.811 -4.951 1.00 0.00 C ATOM 460 C CYS A 28 5.203 -2.723 -6.044 1.00 0.00 C ATOM 461 O CYS A 28 6.420 -2.719 -5.806 1.00 0.00 O ATOM 462 CB CYS A 28 3.117 -1.674 -5.095 1.00 0.00 C ATOM 463 SG CYS A 28 3.635 -0.075 -4.430 1.00 0.00 S ATOM 0 H CYS A 28 4.469 -2.009 -3.036 1.00 0.00 H new ATOM 0 HA CYS A 28 3.634 -3.762 -5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.879 -1.551 -6.152 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.198 -1.978 -4.595 1.00 0.00 H new ATOM 468 N ALA A 29 4.738 -2.602 -7.275 1.00 0.00 N ATOM 469 CA ALA A 29 5.611 -2.310 -8.407 1.00 0.00 C ATOM 470 C ALA A 29 6.334 -0.995 -8.193 1.00 0.00 C ATOM 471 O ALA A 29 7.542 -0.859 -8.419 1.00 0.00 O ATOM 472 CB ALA A 29 4.739 -2.295 -9.673 1.00 0.00 C ATOM 0 H ALA A 29 3.753 -2.702 -7.521 1.00 0.00 H new ATOM 0 HA ALA A 29 6.385 -3.071 -8.512 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.362 -2.079 -10.541 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.265 -3.268 -9.800 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.971 -1.527 -9.577 1.00 0.00 H new ATOM 478 N LYS A 30 5.586 0.013 -7.786 1.00 0.00 N ATOM 479 CA LYS A 30 6.109 1.343 -7.488 1.00 0.00 C ATOM 480 C LYS A 30 7.357 1.348 -6.627 1.00 0.00 C ATOM 481 O LYS A 30 8.452 1.706 -7.069 1.00 0.00 O ATOM 482 CB LYS A 30 5.012 2.161 -6.736 1.00 0.00 C ATOM 483 CG LYS A 30 3.914 2.697 -7.699 1.00 0.00 C ATOM 484 CD LYS A 30 4.464 3.508 -8.873 1.00 0.00 C ATOM 485 CE LYS A 30 4.015 4.970 -8.766 1.00 0.00 C ATOM 486 NZ LYS A 30 4.121 5.615 -10.087 1.00 0.00 N ATOM 0 H LYS A 30 4.578 -0.066 -7.649 1.00 0.00 H new ATOM 0 HA LYS A 30 6.379 1.780 -8.449 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.550 1.532 -5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.478 2.999 -6.217 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.342 1.854 -8.088 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.220 3.319 -7.133 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.553 3.455 -8.883 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.116 3.081 -9.814 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.987 5.020 -8.406 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.633 5.499 -8.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.816 6.607 -10.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.108 5.579 -10.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.513 5.115 -10.767 1.00 0.00 H new ATOM 500 N CYS A 31 7.151 1.039 -5.350 1.00 0.00 N ATOM 501 CA CYS A 31 8.224 1.224 -4.368 1.00 0.00 C ATOM 502 C CYS A 31 9.460 0.427 -4.721 1.00 0.00 C ATOM 503 O CYS A 31 10.592 0.915 -4.605 1.00 0.00 O ATOM 504 CB CYS A 31 7.681 0.903 -2.961 1.00 0.00 C ATOM 505 SG CYS A 31 6.206 1.890 -2.612 1.00 0.00 S ATOM 0 H CYS A 31 6.278 0.669 -4.974 1.00 0.00 H new ATOM 0 HA CYS A 31 8.546 2.265 -4.379 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.441 -0.158 -2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.448 1.107 -2.213 1.00 0.00 H new ATOM 510 N LEU A 32 9.259 -0.784 -5.203 1.00 0.00 N ATOM 511 CA LEU A 32 10.387 -1.641 -5.581 1.00 0.00 C ATOM 512 C LEU A 32 11.211 -0.970 -6.665 1.00 0.00 C ATOM 513 O LEU A 32 12.448 -0.984 -6.657 1.00 0.00 O ATOM 514 CB LEU A 32 9.868 -3.041 -6.012 1.00 0.00 C ATOM 515 CG LEU A 32 10.853 -4.033 -6.686 1.00 0.00 C ATOM 516 CD1 LEU A 32 11.199 -3.560 -8.105 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.146 -4.229 -5.877 1.00 0.00 C ATOM 0 H LEU A 32 8.339 -1.201 -5.344 1.00 0.00 H new ATOM 0 HA LEU A 32 11.043 -1.788 -4.723 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.464 -3.530 -5.125 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.035 -2.887 -6.698 1.00 0.00 H new ATOM 0 HG LEU A 32 10.346 -4.997 -6.728 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.891 -4.266 -8.565 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.289 -3.503 -8.702 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.664 -2.575 -8.057 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.797 -4.933 -6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.657 -3.272 -5.771 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.902 -4.621 -4.890 1.00 0.00 H new ATOM 529 N LYS A 33 10.514 -0.311 -7.572 1.00 0.00 N ATOM 530 CA LYS A 33 11.157 0.306 -8.732 1.00 0.00 C ATOM 531 C LYS A 33 11.976 1.517 -8.331 1.00 0.00 C ATOM 532 O LYS A 33 12.963 1.886 -8.981 1.00 0.00 O ATOM 533 CB LYS A 33 10.089 0.701 -9.789 1.00 0.00 C ATOM 534 CG LYS A 33 9.508 -0.510 -10.561 1.00 0.00 C ATOM 535 CD LYS A 33 10.146 -0.760 -11.932 1.00 0.00 C ATOM 536 CE LYS A 33 9.175 -0.310 -13.032 1.00 0.00 C ATOM 537 NZ LYS A 33 8.985 1.149 -12.951 1.00 0.00 N ATOM 0 H LYS A 33 9.502 -0.186 -7.534 1.00 0.00 H new ATOM 0 HA LYS A 33 11.837 -0.425 -9.169 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.275 1.230 -9.292 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.533 1.397 -10.501 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.629 -1.405 -9.950 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.437 -0.358 -10.696 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.085 -0.213 -12.014 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.382 -1.818 -12.049 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.567 -0.583 -14.012 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.218 -0.819 -12.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.513 1.486 -13.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.398 1.377 -12.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.910 1.615 -12.858 1.00 0.00 H new ATOM 551 N ASN A 34 11.559 2.162 -7.260 1.00 0.00 N ATOM 552 CA ASN A 34 12.163 3.415 -6.818 1.00 0.00 C ATOM 553 C ASN A 34 12.847 3.280 -5.478 1.00 0.00 C ATOM 554 O ASN A 34 13.337 4.277 -4.913 1.00 0.00 O ATOM 555 CB ASN A 34 11.053 4.510 -6.747 1.00 0.00 C ATOM 556 CG ASN A 34 10.686 5.219 -8.054 1.00 0.00 C ATOM 557 OD1 ASN A 34 11.405 6.070 -8.559 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.557 4.921 -8.638 1.00 0.00 N ATOM 0 H ASN A 34 10.794 1.838 -6.669 1.00 0.00 H new ATOM 0 HA ASN A 34 12.931 3.697 -7.538 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.150 4.050 -6.347 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.370 5.267 -6.029 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.288 5.395 -9.500 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.944 4.214 -8.232 1.00 0.00 H new ATOM 565 N ASN A 35 12.934 2.076 -4.947 1.00 0.00 N ATOM 566 CA ASN A 35 13.420 1.871 -3.582 1.00 0.00 C ATOM 567 C ASN A 35 12.733 2.810 -2.618 1.00 0.00 C ATOM 568 O ASN A 35 13.256 3.868 -2.241 1.00 0.00 O ATOM 569 CB ASN A 35 14.963 2.082 -3.556 1.00 0.00 C ATOM 570 CG ASN A 35 15.635 2.386 -2.213 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.016 2.050 -1.116 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.716 2.950 -2.138 1.00 0.00 N flip ATOM 0 H ASN A 35 12.676 1.219 -5.435 1.00 0.00 H new ATOM 0 HA ASN A 35 13.189 0.854 -3.267 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.428 1.184 -3.964 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.198 2.900 -4.237 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.211 3.218 -2.988 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.123 3.152 -1.225 1.00 0.00 H new ATOM 579 N TRP A 36 11.543 2.436 -2.192 1.00 0.00 N ATOM 580 CA TRP A 36 10.699 3.266 -1.333 1.00 0.00 C ATOM 581 C TRP A 36 10.274 2.493 -0.107 1.00 0.00 C ATOM 582 O TRP A 36 10.519 1.281 0.019 1.00 0.00 O ATOM 583 CB TRP A 36 9.450 3.700 -2.154 1.00 0.00 C ATOM 584 CG TRP A 36 9.690 4.829 -3.164 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.776 5.731 -3.126 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.922 5.201 -4.247 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.690 6.686 -4.157 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.531 6.339 -4.835 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.749 4.640 -4.814 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.935 6.961 -5.954 1.00 0.00 C ATOM 591 CZ3 TRP A 36 7.213 5.237 -5.960 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.782 6.396 -6.506 1.00 0.00 C ATOM 0 H TRP A 36 11.123 1.538 -2.431 1.00 0.00 H new ATOM 0 HA TRP A 36 11.254 4.143 -1.001 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.068 2.831 -2.689 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.671 4.015 -1.460 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.572 5.693 -2.398 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.331 7.454 -4.358 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.281 3.773 -4.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.363 7.858 -6.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.347 4.798 -6.432 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.322 6.859 -7.366 1.00 0.00 H new ATOM 603 N GLU A 37 9.602 3.166 0.808 1.00 0.00 N ATOM 604 CA GLU A 37 9.149 2.534 2.044 1.00 0.00 C ATOM 605 C GLU A 37 7.675 2.208 1.972 1.00 0.00 C ATOM 606 O GLU A 37 6.832 2.842 2.617 1.00 0.00 O ATOM 607 CB GLU A 37 9.477 3.477 3.235 1.00 0.00 C ATOM 608 CG GLU A 37 8.757 3.190 4.596 1.00 0.00 C ATOM 609 CD GLU A 37 9.605 2.766 5.797 1.00 0.00 C ATOM 610 OE1 GLU A 37 9.849 1.691 6.026 1.00 0.00 O ATOM 611 OE2 GLU A 37 10.035 3.809 6.560 1.00 0.00 O ATOM 0 H GLU A 37 9.355 4.152 0.723 1.00 0.00 H new ATOM 0 HA GLU A 37 9.670 1.588 2.191 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.553 3.441 3.408 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.237 4.497 2.934 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.210 4.090 4.878 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.017 2.409 4.421 1.00 0.00 H new ATOM 618 N CYS A 38 7.342 1.233 1.146 1.00 0.00 N ATOM 619 CA CYS A 38 5.994 0.679 1.084 1.00 0.00 C ATOM 620 C CYS A 38 5.470 0.350 2.464 1.00 0.00 C ATOM 621 O CYS A 38 5.705 -0.727 3.026 1.00 0.00 O ATOM 622 CB CYS A 38 6.002 -0.551 0.157 1.00 0.00 C ATOM 623 SG CYS A 38 4.300 -0.997 -0.286 1.00 0.00 S ATOM 0 H CYS A 38 7.998 0.799 0.496 1.00 0.00 H new ATOM 0 HA CYS A 38 5.313 1.423 0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.577 -0.336 -0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.490 -1.389 0.654 1.00 0.00 H new ATOM 628 N ARG A 39 4.716 1.278 3.025 1.00 0.00 N ATOM 629 CA ARG A 39 4.046 1.090 4.308 1.00 0.00 C ATOM 630 C ARG A 39 2.593 0.709 4.148 1.00 0.00 C ATOM 631 O ARG A 39 1.696 1.524 3.901 1.00 0.00 O ATOM 632 CB ARG A 39 4.195 2.395 5.142 1.00 0.00 C ATOM 633 CG ARG A 39 4.724 2.193 6.586 1.00 0.00 C ATOM 634 CD ARG A 39 3.895 2.956 7.628 1.00 0.00 C ATOM 635 NE ARG A 39 4.736 3.164 8.834 1.00 0.00 N ATOM 636 CZ ARG A 39 4.571 4.127 9.731 1.00 0.00 C ATOM 637 NH1 ARG A 39 3.638 5.031 9.674 1.00 0.00 N ATOM 638 NH2 ARG A 39 5.393 4.164 10.719 1.00 0.00 N ATOM 0 H ARG A 39 4.547 2.191 2.604 1.00 0.00 H new ATOM 0 HA ARG A 39 4.519 0.258 4.830 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.869 3.070 4.615 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.225 2.889 5.192 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.715 1.130 6.827 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.761 2.523 6.639 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.567 3.914 7.224 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.997 2.394 7.884 1.00 0.00 H new ATOM 0 HE ARG A 39 5.505 2.511 8.985 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.972 5.028 8.902 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.572 5.743 10.402 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.136 3.469 10.790 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.302 4.888 11.431 1.00 0.00 H new ATOM 652 N TYR A 40 2.306 -0.567 4.382 1.00 0.00 N ATOM 653 CA TYR A 40 0.933 -1.066 4.424 1.00 0.00 C ATOM 654 C TYR A 40 0.443 -1.144 5.852 1.00 0.00 C ATOM 655 O TYR A 40 -0.068 -2.172 6.316 1.00 0.00 O ATOM 656 CB TYR A 40 0.827 -2.487 3.802 1.00 0.00 C ATOM 657 CG TYR A 40 1.034 -2.621 2.289 1.00 0.00 C ATOM 658 CD1 TYR A 40 0.299 -1.838 1.394 1.00 0.00 C ATOM 659 CD2 TYR A 40 1.850 -3.647 1.798 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.372 -2.081 0.027 1.00 0.00 C ATOM 661 CE2 TYR A 40 1.920 -3.888 0.427 1.00 0.00 C ATOM 662 CZ TYR A 40 1.193 -3.097 -0.458 1.00 0.00 C ATOM 663 OH TYR A 40 1.276 -3.324 -1.802 1.00 0.00 O ATOM 0 H TYR A 40 3.014 -1.283 4.547 1.00 0.00 H new ATOM 0 HA TYR A 40 0.323 -0.370 3.849 1.00 0.00 H new ATOM 0 HB2 TYR A 40 1.558 -3.125 4.298 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.159 -2.885 4.042 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.328 -1.041 1.766 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.426 -4.252 2.482 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.208 -1.482 -0.659 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.539 -4.689 0.051 1.00 0.00 H new ATOM 0 HH TYR A 40 1.678 -4.203 -1.961 1.00 0.00 H new ATOM 673 N SER A 41 0.620 -0.058 6.584 1.00 0.00 N ATOM 674 CA SER A 41 0.101 0.055 7.944 1.00 0.00 C ATOM 675 C SER A 41 -0.844 1.226 8.069 1.00 0.00 C ATOM 676 O SER A 41 -0.686 2.102 8.920 1.00 0.00 O ATOM 677 CB SER A 41 1.260 0.145 8.970 1.00 0.00 C ATOM 678 OG SER A 41 0.948 -0.482 10.219 1.00 0.00 O ATOM 0 H SER A 41 1.123 0.767 6.259 1.00 0.00 H new ATOM 0 HA SER A 41 -0.468 -0.847 8.167 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.150 -0.321 8.547 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.502 1.193 9.146 1.00 0.00 H new ATOM 0 HG SER A 41 1.712 -0.398 10.827 1.00 0.00 H new ATOM 684 N PRO A 42 -1.848 1.256 7.211 1.00 0.00 N ATOM 685 CA PRO A 42 -2.953 2.310 7.150 1.00 0.00 C ATOM 686 C PRO A 42 -3.607 2.615 8.480 1.00 0.00 C ATOM 687 O PRO A 42 -3.428 3.696 9.054 1.00 0.00 O ATOM 688 CB PRO A 42 -4.012 1.759 6.206 1.00 0.00 C ATOM 689 CG PRO A 42 -3.148 0.950 5.224 1.00 0.00 C ATOM 690 CD PRO A 42 -2.112 0.277 6.129 1.00 0.00 C ATOM 0 HA PRO A 42 -2.506 3.248 6.821 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -4.740 1.134 6.724 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.570 2.551 5.707 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -3.741 0.216 4.678 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.675 1.593 4.482 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.491 -0.662 6.531 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.201 0.043 5.579 1.00 0.00 H new ATOM 698 N LYS A 43 -4.366 1.668 8.994 1.00 0.00 N ATOM 699 CA LYS A 43 -4.958 1.667 10.333 1.00 0.00 C ATOM 700 C LYS A 43 -4.854 2.988 11.055 1.00 0.00 C ATOM 701 O LYS A 43 -5.650 3.950 10.822 1.00 0.00 O ATOM 702 CB LYS A 43 -4.281 0.541 11.171 1.00 0.00 C ATOM 703 CG LYS A 43 -4.925 0.338 12.564 1.00 0.00 C ATOM 704 CD LYS A 43 -4.428 -0.891 13.331 1.00 0.00 C ATOM 705 CE LYS A 43 -5.236 -1.038 14.628 1.00 0.00 C ATOM 706 NZ LYS A 43 -6.401 -1.907 14.384 1.00 0.00 N ATOM 707 OXT LYS A 43 -3.919 3.082 11.912 1.00 0.00 O ATOM 0 H LYS A 43 -4.604 0.829 8.466 1.00 0.00 H new ATOM 0 HA LYS A 43 -6.026 1.486 10.213 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -4.332 -0.395 10.616 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.225 0.779 11.299 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -4.737 1.226 13.168 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.005 0.259 12.441 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.536 -1.786 12.718 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.367 -0.788 13.559 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.610 -1.462 15.413 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.565 -0.059 14.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.949 -2.007 15.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.001 -1.484 13.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.076 -2.844 14.070 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.443 0.757 -3.731 1.00 0.00 CD HETATM 723 CD CD A 45 4.144 0.645 -2.179 1.00 0.00 CD