USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 ASN : amide:sc= 1.12 K(o=3.2,f=-8.3!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -165:sc= 2.04 (180deg=0.764) USER MOD Set 2.1: A 28 LYS NZ :NH3+ -171:sc= 1.11 (180deg=0.11) USER MOD Set 2.2: A 37 TYR OH : rot 180:sc= 0.921 USER MOD Single : A 1 THR N :NH3+ -144:sc= 0.0935 (180deg=-0.0283) USER MOD Single : A 1 THR OG1 : rot 164:sc= 1.32 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 2.19 (180deg=2.19) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 34:sc= 0.7 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.161 K(o=-0.16,f=-1.3) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= 2.47 (180deg=1.67) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 151:sc= 1.18 (180deg=0.143) USER MOD Single : A 39 HIS : no HD1:sc= -1.26 X(o=-1.3,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.649 1.775 1.077 1.00 1.00 N ATOM 2 CA THR A 1 3.869 1.638 -0.204 1.00 1.00 C ATOM 3 C THR A 1 3.673 2.967 -0.896 1.00 1.00 C ATOM 4 O THR A 1 3.630 4.010 -0.248 1.00 1.00 O ATOM 5 CB THR A 1 2.476 1.056 0.061 1.00 1.00 C ATOM 6 OG1 THR A 1 1.887 1.683 1.197 1.00 1.00 O ATOM 7 CG2 THR A 1 2.581 -0.431 0.386 1.00 1.00 C ATOM 0 H1 THR A 1 5.264 0.945 1.199 1.00 1.00 H new ATOM 0 H2 THR A 1 5.232 2.635 1.038 1.00 1.00 H new ATOM 0 H3 THR A 1 3.990 1.839 1.879 1.00 1.00 H new ATOM 0 HA THR A 1 4.454 0.974 -0.840 1.00 1.00 H new ATOM 0 HB THR A 1 1.874 1.221 -0.832 1.00 1.00 H new ATOM 0 HG1 THR A 1 0.923 1.504 1.206 1.00 1.00 H new ATOM 0 HG21 THR A 1 1.585 -0.834 0.572 1.00 1.00 H new ATOM 0 HG22 THR A 1 3.033 -0.956 -0.455 1.00 1.00 H new ATOM 0 HG23 THR A 1 3.199 -0.567 1.273 1.00 1.00 H new ATOM 17 N VAL A 2 3.589 2.959 -2.235 1.00 1.00 N ATOM 18 CA VAL A 2 3.252 4.037 -3.097 1.00 1.00 C ATOM 19 C VAL A 2 2.866 3.323 -4.352 1.00 1.00 C ATOM 20 O VAL A 2 3.282 2.187 -4.578 1.00 1.00 O ATOM 21 CB VAL A 2 4.446 4.942 -3.329 1.00 1.00 C ATOM 22 CG1 VAL A 2 5.620 4.253 -4.058 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.059 6.261 -4.019 1.00 1.00 C ATOM 0 H VAL A 2 3.778 2.107 -2.763 1.00 1.00 H new ATOM 0 HA VAL A 2 2.471 4.688 -2.704 1.00 1.00 H new ATOM 0 HB VAL A 2 4.809 5.183 -2.330 1.00 1.00 H new ATOM 0 HG11 VAL A 2 6.436 4.964 -4.187 1.00 1.00 H new ATOM 0 HG12 VAL A 2 5.968 3.405 -3.468 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.286 3.902 -5.035 1.00 1.00 H new ATOM 0 HG21 VAL A 2 4.950 6.872 -4.162 1.00 1.00 H new ATOM 0 HG22 VAL A 2 3.608 6.046 -4.988 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.345 6.801 -3.397 1.00 1.00 H new ATOM 33 N ILE A 3 2.046 3.965 -5.155 1.00 1.00 N ATOM 34 CA ILE A 3 1.805 3.744 -6.523 1.00 1.00 C ATOM 35 C ILE A 3 1.961 5.131 -7.082 1.00 1.00 C ATOM 36 O ILE A 3 1.725 6.133 -6.408 1.00 1.00 O ATOM 37 CB ILE A 3 0.387 3.289 -6.803 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.504 3.238 -5.539 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.527 1.932 -7.502 1.00 1.00 C ATOM 40 CD1 ILE A 3 -1.953 2.830 -5.849 1.00 1.00 C ATOM 0 H ILE A 3 1.480 4.737 -4.803 1.00 1.00 H new ATOM 0 HA ILE A 3 2.458 2.974 -6.934 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.136 4.006 -7.436 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.077 2.532 -4.827 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.502 4.216 -5.058 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.463 1.540 -7.736 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.096 2.054 -8.423 1.00 1.00 H new ATOM 0 HG23 ILE A 3 1.047 1.236 -6.844 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.531 2.811 -4.925 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.394 3.550 -6.539 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -1.963 1.839 -6.303 1.00 1.00 H new ATOM 52 N ASP A 4 2.306 5.224 -8.361 1.00 1.00 N ATOM 53 CA ASP A 4 2.542 6.454 -9.073 1.00 1.00 C ATOM 54 C ASP A 4 1.274 7.000 -9.713 1.00 1.00 C ATOM 55 O ASP A 4 1.232 7.551 -10.818 1.00 1.00 O ATOM 56 CB ASP A 4 3.754 6.331 -10.031 1.00 1.00 C ATOM 57 CG ASP A 4 4.648 7.535 -9.849 1.00 1.00 C ATOM 58 OD1 ASP A 4 4.340 8.638 -10.372 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.648 7.423 -9.105 1.00 1.00 O ATOM 0 H ASP A 4 2.432 4.400 -8.949 1.00 1.00 H new ATOM 0 HA ASP A 4 2.828 7.217 -8.349 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.308 5.416 -9.822 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.413 6.268 -11.064 1.00 1.00 H new ATOM 64 N VAL A 5 0.203 6.905 -8.920 1.00 1.00 N ATOM 65 CA VAL A 5 -1.064 7.537 -9.122 1.00 1.00 C ATOM 66 C VAL A 5 -0.947 8.858 -8.407 1.00 1.00 C ATOM 67 O VAL A 5 -0.713 8.921 -7.201 1.00 1.00 O ATOM 68 CB VAL A 5 -2.242 6.734 -8.586 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.551 7.531 -8.767 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.304 5.398 -9.350 1.00 1.00 C ATOM 0 H VAL A 5 0.220 6.343 -8.069 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.273 7.639 -10.187 1.00 1.00 H new ATOM 0 HB VAL A 5 -2.115 6.539 -7.521 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.388 6.949 -8.381 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.482 8.473 -8.222 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.709 7.735 -9.826 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.142 4.806 -8.981 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.438 5.593 -10.414 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.376 4.848 -9.196 1.00 1.00 H new ATOM 80 N LYS A 6 -1.006 9.951 -9.173 1.00 1.00 N ATOM 81 CA LYS A 6 -0.581 11.249 -8.713 1.00 1.00 C ATOM 82 C LYS A 6 -1.803 12.062 -8.383 1.00 1.00 C ATOM 83 O LYS A 6 -2.815 12.004 -9.079 1.00 1.00 O ATOM 84 CB LYS A 6 0.321 11.947 -9.752 1.00 1.00 C ATOM 85 CG LYS A 6 1.090 10.924 -10.612 1.00 1.00 C ATOM 86 CD LYS A 6 2.177 11.514 -11.523 1.00 1.00 C ATOM 87 CE LYS A 6 2.513 10.626 -12.735 1.00 1.00 C ATOM 88 NZ LYS A 6 2.775 9.230 -12.339 1.00 1.00 N ATOM 0 H LYS A 6 -1.354 9.946 -10.132 1.00 1.00 H new ATOM 0 HA LYS A 6 0.026 11.142 -7.814 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.288 12.581 -10.397 1.00 1.00 H new ATOM 0 HB3 LYS A 6 1.029 12.599 -9.241 1.00 1.00 H new ATOM 0 HG2 LYS A 6 1.553 10.193 -9.949 1.00 1.00 H new ATOM 0 HG3 LYS A 6 0.374 10.384 -11.232 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.851 12.491 -11.878 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.083 11.674 -10.938 1.00 1.00 H new ATOM 0 HE2 LYS A 6 1.686 10.653 -13.445 1.00 1.00 H new ATOM 0 HE3 LYS A 6 3.387 11.028 -13.248 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.997 8.665 -13.184 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.580 9.201 -11.681 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.933 8.838 -11.872 1.00 1.00 H new ATOM 102 N CYS A 7 -1.764 12.781 -7.258 1.00 1.00 N ATOM 103 CA CYS A 7 -2.979 13.304 -6.682 1.00 1.00 C ATOM 104 C CYS A 7 -2.947 14.690 -6.092 1.00 1.00 C ATOM 105 O CYS A 7 -1.968 15.190 -5.548 1.00 1.00 O ATOM 106 CB CYS A 7 -3.522 12.336 -5.611 1.00 1.00 C ATOM 107 SG CYS A 7 -2.264 11.693 -4.466 1.00 1.00 S ATOM 0 H CYS A 7 -0.912 13.005 -6.744 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.628 13.393 -7.553 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.292 12.848 -5.034 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -4.004 11.495 -6.110 1.00 1.00 H new ATOM 112 N THR A 8 -4.140 15.297 -6.169 1.00 1.00 N ATOM 113 CA THR A 8 -4.537 16.567 -5.585 1.00 1.00 C ATOM 114 C THR A 8 -5.614 16.334 -4.541 1.00 1.00 C ATOM 115 O THR A 8 -6.269 17.250 -4.049 1.00 1.00 O ATOM 116 CB THR A 8 -5.120 17.506 -6.634 1.00 1.00 C ATOM 117 OG1 THR A 8 -6.127 16.853 -7.404 1.00 1.00 O ATOM 118 CG2 THR A 8 -4.012 17.914 -7.613 1.00 1.00 C ATOM 0 H THR A 8 -4.908 14.869 -6.686 1.00 1.00 H new ATOM 0 HA THR A 8 -3.645 17.015 -5.147 1.00 1.00 H new ATOM 0 HB THR A 8 -5.544 18.365 -6.113 1.00 1.00 H new ATOM 0 HG1 THR A 8 -6.487 17.477 -8.069 1.00 1.00 H new ATOM 0 HG21 THR A 8 -4.422 18.586 -8.367 1.00 1.00 H new ATOM 0 HG22 THR A 8 -3.215 18.421 -7.069 1.00 1.00 H new ATOM 0 HG23 THR A 8 -3.611 17.025 -8.099 1.00 1.00 H new ATOM 126 N SER A 9 -5.877 15.064 -4.186 1.00 1.00 N ATOM 127 CA SER A 9 -6.949 14.722 -3.271 1.00 1.00 C ATOM 128 C SER A 9 -6.779 13.281 -2.849 1.00 1.00 C ATOM 129 O SER A 9 -6.289 12.493 -3.658 1.00 1.00 O ATOM 130 CB SER A 9 -8.345 14.814 -3.949 1.00 1.00 C ATOM 131 OG SER A 9 -8.877 16.131 -3.851 1.00 1.00 O ATOM 0 H SER A 9 -5.350 14.261 -4.529 1.00 1.00 H new ATOM 0 HA SER A 9 -6.900 15.420 -2.436 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.263 14.529 -4.998 1.00 1.00 H new ATOM 0 HB3 SER A 9 -9.028 14.107 -3.479 1.00 1.00 H new ATOM 0 HG SER A 9 -8.146 16.783 -3.892 1.00 1.00 H new ATOM 137 N PRO A 10 -7.182 12.830 -1.661 1.00 1.00 N ATOM 138 CA PRO A 10 -7.067 11.422 -1.273 1.00 1.00 C ATOM 139 C PRO A 10 -8.003 10.538 -2.069 1.00 1.00 C ATOM 140 O PRO A 10 -7.717 9.362 -2.251 1.00 1.00 O ATOM 141 CB PRO A 10 -7.428 11.431 0.213 1.00 1.00 C ATOM 142 CG PRO A 10 -8.322 12.662 0.393 1.00 1.00 C ATOM 143 CD PRO A 10 -7.717 13.665 -0.577 1.00 1.00 C ATOM 0 HA PRO A 10 -6.075 11.015 -1.466 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.951 10.518 0.498 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -6.536 11.496 0.836 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.363 12.444 0.153 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -8.302 13.029 1.419 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -8.466 14.366 -0.945 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.933 14.256 -0.103 1.00 1.00 H new ATOM 151 N LYS A 11 -9.102 11.108 -2.593 1.00 1.00 N ATOM 152 CA LYS A 11 -10.112 10.452 -3.412 1.00 1.00 C ATOM 153 C LYS A 11 -9.514 9.642 -4.549 1.00 1.00 C ATOM 154 O LYS A 11 -9.850 8.487 -4.793 1.00 1.00 O ATOM 155 CB LYS A 11 -11.069 11.511 -4.026 1.00 1.00 C ATOM 156 CG LYS A 11 -11.847 12.371 -3.011 1.00 1.00 C ATOM 157 CD LYS A 11 -12.711 13.460 -3.688 1.00 1.00 C ATOM 158 CE LYS A 11 -11.895 14.610 -4.300 1.00 1.00 C ATOM 159 NZ LYS A 11 -12.762 15.618 -4.952 1.00 1.00 N ATOM 0 H LYS A 11 -9.312 12.095 -2.442 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.648 9.771 -2.751 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -10.486 12.174 -4.666 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.787 10.998 -4.667 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.488 11.726 -2.411 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -11.143 12.845 -2.328 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -13.313 12.998 -4.470 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -13.404 13.870 -2.953 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -11.303 15.090 -3.520 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -11.193 14.208 -5.031 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -12.173 16.376 -5.352 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -13.308 15.166 -5.713 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -13.415 16.021 -4.250 1.00 1.00 H new ATOM 173 N GLN A 12 -8.529 10.254 -5.222 1.00 1.00 N ATOM 174 CA GLN A 12 -7.864 9.718 -6.399 1.00 1.00 C ATOM 175 C GLN A 12 -7.051 8.458 -6.119 1.00 1.00 C ATOM 176 O GLN A 12 -6.724 7.684 -7.013 1.00 1.00 O ATOM 177 CB GLN A 12 -6.934 10.771 -7.064 1.00 1.00 C ATOM 178 CG GLN A 12 -7.438 12.241 -7.076 1.00 1.00 C ATOM 179 CD GLN A 12 -8.873 12.441 -7.569 1.00 1.00 C ATOM 180 OE1 GLN A 12 -9.717 12.962 -6.836 1.00 1.00 O ATOM 181 NE2 GLN A 12 -9.157 12.041 -8.825 1.00 1.00 N ATOM 0 H GLN A 12 -8.167 11.167 -4.945 1.00 1.00 H new ATOM 0 HA GLN A 12 -8.674 9.453 -7.078 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -5.972 10.746 -6.553 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -6.756 10.464 -8.095 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -7.360 12.642 -6.065 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -6.771 12.830 -7.705 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -8.431 11.614 -9.401 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -10.098 12.166 -9.199 1.00 1.00 H new ATOM 190 N CYS A 13 -6.728 8.215 -4.837 1.00 1.00 N ATOM 191 CA CYS A 13 -5.993 7.051 -4.388 1.00 1.00 C ATOM 192 C CYS A 13 -6.916 5.854 -4.191 1.00 1.00 C ATOM 193 O CYS A 13 -6.510 4.693 -4.286 1.00 1.00 O ATOM 194 CB CYS A 13 -5.277 7.442 -3.074 1.00 1.00 C ATOM 195 SG CYS A 13 -4.099 6.264 -2.353 1.00 1.00 S ATOM 0 H CYS A 13 -6.983 8.846 -4.077 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.263 6.746 -5.138 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.746 8.377 -3.250 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -6.043 7.646 -2.326 1.00 1.00 H new ATOM 200 N LEU A 14 -8.217 6.112 -3.932 1.00 1.00 N ATOM 201 CA LEU A 14 -9.158 5.106 -3.495 1.00 1.00 C ATOM 202 C LEU A 14 -9.470 4.035 -4.545 1.00 1.00 C ATOM 203 O LEU A 14 -9.308 2.858 -4.214 1.00 1.00 O ATOM 204 CB LEU A 14 -10.428 5.789 -2.921 1.00 1.00 C ATOM 205 CG LEU A 14 -11.293 4.913 -1.998 1.00 1.00 C ATOM 206 CD1 LEU A 14 -10.615 4.709 -0.637 1.00 1.00 C ATOM 207 CD2 LEU A 14 -12.671 5.561 -1.795 1.00 1.00 C ATOM 0 H LEU A 14 -8.629 7.040 -4.027 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.678 4.541 -2.696 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -10.123 6.677 -2.368 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -11.045 6.128 -3.754 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.414 3.940 -2.474 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -11.248 4.086 -0.005 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -9.652 4.219 -0.780 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -10.463 5.676 -0.158 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -13.275 4.933 -1.140 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -12.547 6.545 -1.342 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -13.169 5.666 -2.759 1.00 1.00 H new ATOM 219 N PRO A 15 -9.867 4.306 -5.795 1.00 1.00 N ATOM 220 CA PRO A 15 -10.064 3.248 -6.778 1.00 1.00 C ATOM 221 C PRO A 15 -8.806 2.457 -7.155 1.00 1.00 C ATOM 222 O PRO A 15 -9.013 1.251 -7.280 1.00 1.00 O ATOM 223 CB PRO A 15 -10.773 3.934 -7.961 1.00 1.00 C ATOM 224 CG PRO A 15 -10.480 5.435 -7.829 1.00 1.00 C ATOM 225 CD PRO A 15 -10.112 5.643 -6.356 1.00 1.00 C ATOM 0 HA PRO A 15 -10.672 2.444 -6.362 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.404 3.548 -8.912 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.846 3.744 -7.934 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -9.664 5.736 -8.485 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -11.349 6.032 -8.106 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.226 6.271 -6.262 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -10.918 6.146 -5.822 1.00 1.00 H new ATOM 233 N PRO A 16 -7.548 2.892 -7.334 1.00 1.00 N ATOM 234 CA PRO A 16 -6.441 1.963 -7.542 1.00 1.00 C ATOM 235 C PRO A 16 -6.111 1.184 -6.301 1.00 1.00 C ATOM 236 O PRO A 16 -5.782 0.000 -6.373 1.00 1.00 O ATOM 237 CB PRO A 16 -5.254 2.845 -7.954 1.00 1.00 C ATOM 238 CG PRO A 16 -5.631 4.262 -7.527 1.00 1.00 C ATOM 239 CD PRO A 16 -7.152 4.270 -7.617 1.00 1.00 C ATOM 0 HA PRO A 16 -6.694 1.218 -8.296 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.335 2.519 -7.466 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.080 2.792 -9.029 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.288 4.481 -6.516 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.186 5.010 -8.183 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.588 4.963 -6.897 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.489 4.584 -8.605 1.00 1.00 H new ATOM 247 N CYS A 17 -6.194 1.809 -5.123 1.00 1.00 N ATOM 248 CA CYS A 17 -5.954 1.141 -3.869 1.00 1.00 C ATOM 249 C CYS A 17 -6.865 -0.052 -3.685 1.00 1.00 C ATOM 250 O CYS A 17 -6.446 -1.151 -3.335 1.00 1.00 O ATOM 251 CB CYS A 17 -6.115 2.115 -2.685 1.00 1.00 C ATOM 252 SG CYS A 17 -5.707 1.423 -1.058 1.00 1.00 S ATOM 0 H CYS A 17 -6.431 2.796 -5.027 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.926 0.780 -3.892 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -5.482 2.985 -2.862 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -7.146 2.469 -2.664 1.00 1.00 H new ATOM 257 N LYS A 18 -8.150 0.130 -4.005 1.00 1.00 N ATOM 258 CA LYS A 18 -9.118 -0.944 -3.987 1.00 1.00 C ATOM 259 C LYS A 18 -8.983 -1.992 -5.071 1.00 1.00 C ATOM 260 O LYS A 18 -9.557 -3.072 -4.975 1.00 1.00 O ATOM 261 CB LYS A 18 -10.580 -0.421 -3.938 1.00 1.00 C ATOM 262 CG LYS A 18 -11.131 -0.258 -2.508 1.00 1.00 C ATOM 263 CD LYS A 18 -10.350 0.752 -1.668 1.00 1.00 C ATOM 264 CE LYS A 18 -11.050 1.147 -0.371 1.00 1.00 C ATOM 265 NZ LYS A 18 -10.980 0.073 0.616 1.00 1.00 N ATOM 0 H LYS A 18 -8.538 1.032 -4.283 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.875 -1.460 -3.058 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.630 0.540 -4.449 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -11.221 -1.109 -4.489 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -12.174 0.055 -2.562 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.114 -1.226 -2.007 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -9.372 0.333 -1.429 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -10.176 1.648 -2.263 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -10.589 2.047 0.034 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.093 1.388 -0.577 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.711 0.220 1.341 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.137 -0.841 0.146 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.042 0.075 1.065 1.00 1.00 H new ATOM 279 N ALA A 19 -8.249 -1.665 -6.138 1.00 1.00 N ATOM 280 CA ALA A 19 -8.088 -2.490 -7.313 1.00 1.00 C ATOM 281 C ALA A 19 -7.222 -3.701 -7.069 1.00 1.00 C ATOM 282 O ALA A 19 -7.604 -4.863 -7.145 1.00 1.00 O ATOM 283 CB ALA A 19 -7.430 -1.648 -8.428 1.00 1.00 C ATOM 0 H ALA A 19 -7.737 -0.785 -6.198 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.081 -2.840 -7.596 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.304 -2.261 -9.320 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -8.065 -0.794 -8.662 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.456 -1.294 -8.090 1.00 1.00 H new ATOM 289 N GLN A 20 -5.956 -3.348 -6.852 1.00 1.00 N ATOM 290 CA GLN A 20 -4.800 -4.162 -6.946 1.00 1.00 C ATOM 291 C GLN A 20 -4.342 -4.571 -5.574 1.00 1.00 C ATOM 292 O GLN A 20 -3.858 -5.675 -5.340 1.00 1.00 O ATOM 293 CB GLN A 20 -3.693 -3.347 -7.664 1.00 1.00 C ATOM 294 CG GLN A 20 -2.344 -4.085 -7.817 1.00 1.00 C ATOM 295 CD GLN A 20 -1.305 -3.218 -8.524 1.00 1.00 C ATOM 296 OE1 GLN A 20 -1.507 -2.051 -8.855 1.00 1.00 O ATOM 297 NE2 GLN A 20 -0.117 -3.813 -8.768 1.00 1.00 N ATOM 0 H GLN A 20 -5.719 -2.393 -6.583 1.00 1.00 H new ATOM 0 HA GLN A 20 -5.022 -5.068 -7.511 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -4.052 -3.066 -8.654 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -3.525 -2.423 -7.111 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -1.971 -4.371 -6.833 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -2.494 -5.006 -8.381 1.00 1.00 H new ATOM 0 HE21 GLN A 20 0.035 -4.782 -8.487 1.00 1.00 H new ATOM 0 HE22 GLN A 20 0.628 -3.294 -9.233 1.00 1.00 H new ATOM 306 N PHE A 21 -4.452 -3.622 -4.639 1.00 1.00 N ATOM 307 CA PHE A 21 -3.819 -3.707 -3.358 1.00 1.00 C ATOM 308 C PHE A 21 -4.717 -4.267 -2.275 1.00 1.00 C ATOM 309 O PHE A 21 -4.305 -5.116 -1.491 1.00 1.00 O ATOM 310 CB PHE A 21 -3.339 -2.290 -3.016 1.00 1.00 C ATOM 311 CG PHE A 21 -2.141 -1.931 -3.841 1.00 1.00 C ATOM 312 CD1 PHE A 21 -0.882 -2.471 -3.531 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.272 -1.110 -4.970 1.00 1.00 C ATOM 314 CE1 PHE A 21 0.216 -2.210 -4.348 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.173 -0.860 -5.798 1.00 1.00 C ATOM 316 CZ PHE A 21 0.068 -1.410 -5.487 1.00 1.00 C ATOM 0 H PHE A 21 -4.995 -2.769 -4.772 1.00 1.00 H new ATOM 0 HA PHE A 21 -2.989 -4.411 -3.408 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.141 -1.574 -3.197 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.090 -2.229 -1.956 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -0.764 -3.092 -2.655 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.229 -0.667 -5.202 1.00 1.00 H new ATOM 0 HE1 PHE A 21 1.182 -2.625 -4.102 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.286 -0.242 -6.676 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.918 -1.219 -6.126 1.00 1.00 H new ATOM 326 N GLY A 22 -5.980 -3.821 -2.177 1.00 1.00 N ATOM 327 CA GLY A 22 -6.881 -4.490 -1.263 1.00 1.00 C ATOM 328 C GLY A 22 -8.232 -3.869 -1.150 1.00 1.00 C ATOM 329 O GLY A 22 -8.417 -2.658 -1.120 1.00 1.00 O ATOM 0 H GLY A 22 -6.374 -3.037 -2.697 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -6.998 -5.525 -1.583 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -6.423 -4.512 -0.274 1.00 1.00 H new ATOM 333 N ILE A 23 -9.265 -4.709 -1.014 1.00 1.00 N ATOM 334 CA ILE A 23 -10.641 -4.289 -1.027 1.00 1.00 C ATOM 335 C ILE A 23 -11.015 -3.507 0.208 1.00 1.00 C ATOM 336 O ILE A 23 -11.710 -2.491 0.160 1.00 1.00 O ATOM 337 CB ILE A 23 -11.539 -5.494 -1.298 1.00 1.00 C ATOM 338 CG1 ILE A 23 -12.995 -5.034 -1.481 1.00 1.00 C ATOM 339 CG2 ILE A 23 -11.394 -6.586 -0.212 1.00 1.00 C ATOM 340 CD1 ILE A 23 -13.928 -6.123 -2.022 1.00 1.00 C ATOM 0 H ILE A 23 -9.149 -5.715 -0.890 1.00 1.00 H new ATOM 0 HA ILE A 23 -10.792 -3.582 -1.843 1.00 1.00 H new ATOM 0 HB ILE A 23 -11.215 -5.961 -2.228 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -13.378 -4.685 -0.522 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -13.014 -4.183 -2.161 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -12.052 -7.423 -0.447 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -10.361 -6.934 -0.181 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -11.667 -6.172 0.759 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -14.936 -5.721 -2.123 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -13.571 -6.457 -2.996 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -13.941 -6.967 -1.332 1.00 1.00 H new ATOM 352 N ARG A 24 -10.484 -3.910 1.373 1.00 1.00 N ATOM 353 CA ARG A 24 -10.728 -3.227 2.626 1.00 1.00 C ATOM 354 C ARG A 24 -9.826 -2.005 2.787 1.00 1.00 C ATOM 355 O ARG A 24 -10.209 -1.035 3.436 1.00 1.00 O ATOM 356 CB ARG A 24 -10.589 -4.243 3.780 1.00 1.00 C ATOM 357 CG ARG A 24 -11.306 -3.845 5.096 1.00 1.00 C ATOM 358 CD ARG A 24 -10.486 -3.031 6.106 1.00 1.00 C ATOM 359 NE ARG A 24 -9.288 -3.858 6.397 1.00 1.00 N ATOM 360 CZ ARG A 24 -9.157 -4.800 7.333 1.00 1.00 C ATOM 361 NH1 ARG A 24 -9.916 -4.853 8.415 1.00 1.00 N ATOM 362 NH2 ARG A 24 -8.206 -5.706 7.185 1.00 1.00 N ATOM 0 H ARG A 24 -9.873 -4.722 1.459 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.744 -2.832 2.641 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.981 -5.204 3.447 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -9.529 -4.387 3.991 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.196 -3.271 4.839 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.645 -4.756 5.588 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -10.204 -2.062 5.694 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.059 -2.837 7.012 1.00 1.00 H new ATOM 0 HE ARG A 24 -8.469 -3.686 5.813 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -10.642 -4.152 8.563 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -9.775 -5.595 9.101 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -7.594 -5.674 6.370 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -8.084 -6.437 7.886 1.00 1.00 H new ATOM 376 N ALA A 25 -8.674 -2.003 2.084 1.00 1.00 N ATOM 377 CA ALA A 25 -7.519 -1.117 2.224 1.00 1.00 C ATOM 378 C ALA A 25 -7.758 0.377 2.331 1.00 1.00 C ATOM 379 O ALA A 25 -8.767 0.912 1.868 1.00 1.00 O ATOM 380 CB ALA A 25 -6.564 -1.375 1.044 1.00 1.00 C ATOM 0 H ALA A 25 -8.524 -2.685 1.340 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.115 -1.378 3.202 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.695 -0.723 1.130 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.240 -2.416 1.059 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.080 -1.169 0.106 1.00 1.00 H new ATOM 386 N GLY A 26 -6.804 1.125 2.930 1.00 1.00 N ATOM 387 CA GLY A 26 -6.953 2.555 3.165 1.00 1.00 C ATOM 388 C GLY A 26 -6.115 3.265 2.180 1.00 1.00 C ATOM 389 O GLY A 26 -5.228 2.692 1.580 1.00 1.00 O ATOM 0 H GLY A 26 -5.917 0.744 3.258 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -7.997 2.852 3.063 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.647 2.809 4.180 1.00 1.00 H new ATOM 393 N ALA A 27 -6.341 4.544 1.955 1.00 1.00 N ATOM 394 CA ALA A 27 -5.798 5.156 0.775 1.00 1.00 C ATOM 395 C ALA A 27 -5.720 6.632 1.026 1.00 1.00 C ATOM 396 O ALA A 27 -6.708 7.249 1.419 1.00 1.00 O ATOM 397 CB ALA A 27 -6.781 4.905 -0.380 1.00 1.00 C ATOM 0 H ALA A 27 -6.883 5.160 2.560 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.814 4.754 0.533 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -6.394 5.360 -1.292 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.899 3.832 -0.531 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -7.748 5.345 -0.137 1.00 1.00 H new ATOM 403 N LYS A 28 -4.553 7.259 0.818 1.00 1.00 N ATOM 404 CA LYS A 28 -4.545 8.704 0.876 1.00 1.00 C ATOM 405 C LYS A 28 -3.438 9.263 0.039 1.00 1.00 C ATOM 406 O LYS A 28 -2.582 8.553 -0.464 1.00 1.00 O ATOM 407 CB LYS A 28 -4.609 9.302 2.318 1.00 1.00 C ATOM 408 CG LYS A 28 -3.743 8.644 3.407 1.00 1.00 C ATOM 409 CD LYS A 28 -2.239 8.926 3.274 1.00 1.00 C ATOM 410 CE LYS A 28 -1.570 9.389 4.574 1.00 1.00 C ATOM 411 NZ LYS A 28 -1.748 8.369 5.630 1.00 1.00 N ATOM 0 H LYS A 28 -3.659 6.810 0.620 1.00 1.00 H new ATOM 0 HA LYS A 28 -5.487 9.034 0.437 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -4.329 10.354 2.257 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -5.647 9.267 2.649 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -4.081 8.992 4.383 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -3.903 7.566 3.380 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -1.741 8.022 2.924 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -2.090 9.689 2.510 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -0.508 9.565 4.403 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -2.002 10.336 4.897 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -1.428 8.754 6.542 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -2.753 8.110 5.697 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.188 7.525 5.395 1.00 1.00 H new ATOM 425 N CYS A 29 -3.463 10.584 -0.144 1.00 1.00 N ATOM 426 CA CYS A 29 -2.496 11.289 -0.953 1.00 1.00 C ATOM 427 C CYS A 29 -1.390 11.808 -0.060 1.00 1.00 C ATOM 428 O CYS A 29 -1.638 12.359 1.001 1.00 1.00 O ATOM 429 CB CYS A 29 -3.149 12.469 -1.714 1.00 1.00 C ATOM 430 SG CYS A 29 -2.085 13.117 -3.036 1.00 1.00 S ATOM 0 H CYS A 29 -4.167 11.192 0.275 1.00 1.00 H new ATOM 0 HA CYS A 29 -2.092 10.597 -1.692 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -4.096 12.141 -2.142 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.377 13.269 -1.010 1.00 1.00 H new ATOM 435 N MET A 30 -0.127 11.620 -0.461 1.00 1.00 N ATOM 436 CA MET A 30 0.986 12.153 0.257 1.00 1.00 C ATOM 437 C MET A 30 2.139 12.359 -0.682 1.00 1.00 C ATOM 438 O MET A 30 2.466 11.506 -1.506 1.00 1.00 O ATOM 439 CB MET A 30 1.389 11.174 1.367 1.00 1.00 C ATOM 440 CG MET A 30 2.615 11.534 2.223 1.00 1.00 C ATOM 441 SD MET A 30 3.136 10.140 3.261 1.00 1.00 S ATOM 442 CE MET A 30 4.551 11.021 3.979 1.00 1.00 C ATOM 0 H MET A 30 0.129 11.091 -1.295 1.00 1.00 H new ATOM 0 HA MET A 30 0.711 13.110 0.700 1.00 1.00 H new ATOM 0 HB2 MET A 30 0.536 11.054 2.035 1.00 1.00 H new ATOM 0 HB3 MET A 30 1.573 10.203 0.908 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.438 11.833 1.574 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.380 12.391 2.854 1.00 1.00 H new ATOM 0 HE1 MET A 30 5.069 10.367 4.681 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.237 11.316 3.185 1.00 1.00 H new ATOM 0 HE3 MET A 30 4.199 11.909 4.503 1.00 1.00 H new ATOM 452 N ASN A 31 2.763 13.538 -0.576 1.00 1.00 N ATOM 453 CA ASN A 31 3.799 14.090 -1.427 1.00 1.00 C ATOM 454 C ASN A 31 3.410 14.104 -2.900 1.00 1.00 C ATOM 455 O ASN A 31 4.217 13.941 -3.811 1.00 1.00 O ATOM 456 CB ASN A 31 5.224 13.596 -1.059 1.00 1.00 C ATOM 457 CG ASN A 31 5.558 12.160 -1.450 1.00 1.00 C ATOM 458 OD1 ASN A 31 5.554 11.244 -0.623 1.00 1.00 O ATOM 459 ND2 ASN A 31 5.870 11.931 -2.741 1.00 1.00 N ATOM 0 H ASN A 31 2.527 14.181 0.180 1.00 1.00 H new ATOM 0 HA ASN A 31 3.879 15.154 -1.207 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.949 14.258 -1.532 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.355 13.698 0.018 1.00 1.00 H new ATOM 0 HD21 ASN A 31 6.108 10.988 -3.049 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.868 12.701 -3.410 1.00 1.00 H new ATOM 466 N GLY A 32 2.097 14.291 -3.110 1.00 1.00 N ATOM 467 CA GLY A 32 1.461 14.310 -4.420 1.00 1.00 C ATOM 468 C GLY A 32 1.214 12.957 -5.039 1.00 1.00 C ATOM 469 O GLY A 32 0.854 12.883 -6.209 1.00 1.00 O ATOM 0 H GLY A 32 1.437 14.436 -2.346 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.507 14.831 -4.335 1.00 1.00 H new ATOM 0 HA3 GLY A 32 2.083 14.893 -5.099 1.00 1.00 H new ATOM 473 N LYS A 33 1.386 11.832 -4.310 1.00 1.00 N ATOM 474 CA LYS A 33 1.128 10.525 -4.870 1.00 1.00 C ATOM 475 C LYS A 33 0.377 9.674 -3.860 1.00 1.00 C ATOM 476 O LYS A 33 0.396 9.911 -2.650 1.00 1.00 O ATOM 477 CB LYS A 33 2.434 9.790 -5.291 1.00 1.00 C ATOM 478 CG LYS A 33 3.250 10.550 -6.352 1.00 1.00 C ATOM 479 CD LYS A 33 4.505 9.791 -6.817 1.00 1.00 C ATOM 480 CE LYS A 33 5.307 10.564 -7.875 1.00 1.00 C ATOM 481 NZ LYS A 33 6.440 9.757 -8.362 1.00 1.00 N ATOM 0 H LYS A 33 1.701 11.822 -3.340 1.00 1.00 H new ATOM 0 HA LYS A 33 0.527 10.672 -5.768 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.055 9.635 -4.409 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.178 8.804 -5.678 1.00 1.00 H new ATOM 0 HG2 LYS A 33 2.614 10.749 -7.215 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.549 11.517 -5.946 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.144 9.592 -5.957 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.210 8.824 -7.225 1.00 1.00 H new ATOM 0 HE2 LYS A 33 4.657 10.829 -8.709 1.00 1.00 H new ATOM 0 HE3 LYS A 33 5.675 11.497 -7.449 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.660 10.024 -9.343 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.272 9.928 -7.761 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.189 8.748 -8.326 1.00 1.00 H new ATOM 495 N CYS A 34 -0.325 8.662 -4.361 1.00 1.00 N ATOM 496 CA CYS A 34 -1.160 7.754 -3.589 1.00 1.00 C ATOM 497 C CYS A 34 -0.384 6.811 -2.716 1.00 1.00 C ATOM 498 O CYS A 34 0.658 6.272 -3.053 1.00 1.00 O ATOM 499 CB CYS A 34 -2.074 6.929 -4.523 1.00 1.00 C ATOM 500 SG CYS A 34 -3.076 5.530 -3.914 1.00 1.00 S ATOM 0 H CYS A 34 -0.326 8.445 -5.358 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.752 8.392 -2.933 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -2.766 7.632 -4.986 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -1.439 6.537 -5.318 1.00 1.00 H new ATOM 505 N LYS A 35 -0.953 6.595 -1.534 1.00 1.00 N ATOM 506 CA LYS A 35 -0.374 5.891 -0.435 1.00 1.00 C ATOM 507 C LYS A 35 -1.504 5.010 0.005 1.00 1.00 C ATOM 508 O LYS A 35 -2.302 5.346 0.878 1.00 1.00 O ATOM 509 CB LYS A 35 0.149 6.832 0.680 1.00 1.00 C ATOM 510 CG LYS A 35 1.680 7.076 0.694 1.00 1.00 C ATOM 511 CD LYS A 35 2.279 7.442 -0.669 1.00 1.00 C ATOM 512 CE LYS A 35 3.722 7.953 -0.683 1.00 1.00 C ATOM 513 NZ LYS A 35 3.751 9.350 -0.247 1.00 1.00 N ATOM 0 H LYS A 35 -1.891 6.936 -1.323 1.00 1.00 H new ATOM 0 HA LYS A 35 0.523 5.332 -0.700 1.00 1.00 H new ATOM 0 HB2 LYS A 35 -0.352 7.795 0.582 1.00 1.00 H new ATOM 0 HB3 LYS A 35 -0.143 6.418 1.645 1.00 1.00 H new ATOM 0 HG2 LYS A 35 1.901 7.876 1.400 1.00 1.00 H new ATOM 0 HG3 LYS A 35 2.175 6.178 1.065 1.00 1.00 H new ATOM 0 HD2 LYS A 35 2.226 6.561 -1.309 1.00 1.00 H new ATOM 0 HD3 LYS A 35 1.646 8.204 -1.123 1.00 1.00 H new ATOM 0 HE2 LYS A 35 4.341 7.343 -0.025 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.140 7.865 -1.686 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 4.669 9.772 -0.493 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 2.990 9.877 -0.720 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 3.615 9.395 0.783 1.00 1.00 H new ATOM 527 N CYS A 36 -1.610 3.869 -0.674 1.00 1.00 N ATOM 528 CA CYS A 36 -2.488 2.772 -0.340 1.00 1.00 C ATOM 529 C CYS A 36 -1.911 1.957 0.797 1.00 1.00 C ATOM 530 O CYS A 36 -0.727 1.616 0.814 1.00 1.00 O ATOM 531 CB CYS A 36 -2.738 1.886 -1.569 1.00 1.00 C ATOM 532 SG CYS A 36 -3.918 0.524 -1.323 1.00 1.00 S ATOM 0 H CYS A 36 -1.055 3.685 -1.510 1.00 1.00 H new ATOM 0 HA CYS A 36 -3.444 3.184 -0.016 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -3.100 2.515 -2.382 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -1.786 1.465 -1.892 1.00 1.00 H new ATOM 537 N TYR A 37 -2.741 1.650 1.796 1.00 1.00 N ATOM 538 CA TYR A 37 -2.408 0.898 2.971 1.00 1.00 C ATOM 539 C TYR A 37 -3.119 -0.427 2.840 1.00 1.00 C ATOM 540 O TYR A 37 -4.300 -0.468 3.186 1.00 1.00 O ATOM 541 CB TYR A 37 -2.974 1.632 4.212 1.00 1.00 C ATOM 542 CG TYR A 37 -2.203 2.905 4.484 1.00 1.00 C ATOM 543 CD1 TYR A 37 -2.465 4.100 3.805 1.00 1.00 C ATOM 544 CD2 TYR A 37 -1.163 2.870 5.430 1.00 1.00 C ATOM 545 CE1 TYR A 37 -1.675 5.231 4.043 1.00 1.00 C ATOM 546 CE2 TYR A 37 -0.386 4.008 5.684 1.00 1.00 C ATOM 547 CZ TYR A 37 -0.640 5.189 4.982 1.00 1.00 C ATOM 548 OH TYR A 37 0.147 6.327 5.229 1.00 1.00 O ATOM 0 H TYR A 37 -3.717 1.945 1.790 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.330 0.777 3.077 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.026 1.867 4.052 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -2.922 0.977 5.082 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.278 4.150 3.096 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -0.961 1.955 5.967 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -1.867 6.143 3.497 1.00 1.00 H new ATOM 0 HE2 TYR A 37 0.405 3.972 6.418 1.00 1.00 H new ATOM 0 HH TYR A 37 0.818 6.119 5.912 1.00 1.00 H new ATOM 558 N PRO A 38 -2.515 -1.504 2.337 1.00 1.00 N ATOM 559 CA PRO A 38 -3.210 -2.769 2.116 1.00 1.00 C ATOM 560 C PRO A 38 -3.437 -3.538 3.407 1.00 1.00 C ATOM 561 O PRO A 38 -2.788 -4.552 3.655 1.00 1.00 O ATOM 562 CB PRO A 38 -2.291 -3.512 1.131 1.00 1.00 C ATOM 563 CG PRO A 38 -0.891 -2.993 1.464 1.00 1.00 C ATOM 564 CD PRO A 38 -1.154 -1.526 1.798 1.00 1.00 C ATOM 0 HA PRO A 38 -4.218 -2.635 1.723 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.357 -4.592 1.261 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -2.560 -3.299 0.096 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.449 -3.528 2.305 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -0.207 -3.101 0.622 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -0.434 -1.151 2.525 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -1.069 -0.897 0.912 1.00 1.00 H new ATOM 572 N HIS A 39 -4.373 -3.065 4.237 1.00 1.00 N ATOM 573 CA HIS A 39 -4.967 -3.833 5.300 1.00 1.00 C ATOM 574 C HIS A 39 -6.484 -3.909 5.052 1.00 1.00 C ATOM 575 O HIS A 39 -7.165 -2.850 5.030 1.00 1.00 O ATOM 576 CB HIS A 39 -4.699 -3.185 6.681 1.00 1.00 C ATOM 577 CG HIS A 39 -5.325 -3.926 7.834 1.00 1.00 C ATOM 578 ND1 HIS A 39 -5.959 -3.301 8.887 1.00 1.00 N ATOM 579 CD2 HIS A 39 -5.432 -5.261 8.084 1.00 1.00 C ATOM 580 CE1 HIS A 39 -6.430 -4.268 9.708 1.00 1.00 C ATOM 581 NE2 HIS A 39 -6.159 -5.474 9.249 1.00 1.00 N ATOM 582 OXT HIS A 39 -7.033 -5.035 4.930 1.00 1.00 O ATOM 0 H HIS A 39 -4.737 -2.114 4.174 1.00 1.00 H new ATOM 0 HA HIS A 39 -4.525 -4.829 5.309 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -3.622 -3.126 6.841 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -5.076 -2.162 6.671 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -5.012 -6.041 7.466 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -6.963 -4.075 10.627 1.00 1.00 H new ATOM 0 HE2 HIS A 39 -6.425 -6.369 9.660 1.00 1.00 H new TER 590 HIS A 39