USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=10 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 180:sc= -0.401 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -172:sc= -0.805 (180deg=-0.92) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 41:sc= -0.211 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= -0.0387 (180deg=-0.318) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -1.8 F(o=-2.8,f=-1.8) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.668 F(o=-1.9,f=-0.67) USER MOD Single : A 40 TYR OH : rot -149:sc= 1.25 USER MOD Single : A 41 SER OG : rot 180:sc= -0.587 USER MOD Single : A 43 LYS NZ :NH3+ 149:sc= -0.294 (180deg=-1.31!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.341 -11.605 14.419 1.00 0.00 N ATOM 2 CA MET A 1 -9.687 -12.872 14.736 1.00 0.00 C ATOM 3 C MET A 1 -10.263 -13.996 13.906 1.00 0.00 C ATOM 4 O MET A 1 -9.708 -14.385 12.867 1.00 0.00 O ATOM 5 CB MET A 1 -9.823 -13.167 16.256 1.00 0.00 C ATOM 6 CG MET A 1 -8.986 -12.269 17.192 1.00 0.00 C ATOM 7 SD MET A 1 -9.348 -12.673 18.909 1.00 0.00 S ATOM 8 CE MET A 1 -10.021 -11.085 19.418 1.00 0.00 C ATOM 0 H1 MET A 1 -9.930 -10.847 15.001 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.200 -11.384 13.412 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.359 -11.680 14.618 1.00 0.00 H new ATOM 0 HA MET A 1 -8.628 -12.796 14.491 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.873 -13.070 16.533 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.542 -14.205 16.432 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.924 -12.410 16.992 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.210 -11.220 17.001 1.00 0.00 H new ATOM 0 HE1 MET A 1 -10.309 -11.132 20.468 1.00 0.00 H new ATOM 0 HE2 MET A 1 -9.267 -10.310 19.283 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.896 -10.850 18.812 1.00 0.00 H new ATOM 20 N LYS A 2 -11.394 -14.526 14.330 1.00 0.00 N ATOM 21 CA LYS A 2 -12.137 -15.500 13.534 1.00 0.00 C ATOM 22 C LYS A 2 -12.869 -14.821 12.399 1.00 0.00 C ATOM 23 O LYS A 2 -13.066 -15.393 11.319 1.00 0.00 O ATOM 24 CB LYS A 2 -13.128 -16.274 14.447 1.00 0.00 C ATOM 25 CG LYS A 2 -12.457 -17.401 15.271 1.00 0.00 C ATOM 26 CD LYS A 2 -11.965 -18.598 14.453 1.00 0.00 C ATOM 27 CE LYS A 2 -13.009 -18.941 13.381 1.00 0.00 C ATOM 28 NZ LYS A 2 -12.816 -20.332 12.939 1.00 0.00 N ATOM 0 H LYS A 2 -11.825 -14.300 15.226 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.434 -16.208 13.096 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.606 -15.571 15.129 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.916 -16.706 13.830 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.611 -16.979 15.813 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.168 -17.758 16.016 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.009 -18.365 13.985 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.800 -19.456 15.105 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.014 -18.811 13.782 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.913 -18.262 12.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.522 -20.567 12.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.861 -20.441 12.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.928 -20.973 13.750 1.00 0.00 H new ATOM 42 N LEU A 3 -13.312 -13.600 12.634 1.00 0.00 N ATOM 43 CA LEU A 3 -14.074 -12.843 11.645 1.00 0.00 C ATOM 44 C LEU A 3 -13.157 -12.070 10.726 1.00 0.00 C ATOM 45 O LEU A 3 -11.926 -12.198 10.775 1.00 0.00 O ATOM 46 CB LEU A 3 -15.083 -11.892 12.351 1.00 0.00 C ATOM 47 CG LEU A 3 -16.146 -12.523 13.291 1.00 0.00 C ATOM 48 CD1 LEU A 3 -15.502 -12.913 14.628 1.00 0.00 C ATOM 49 CD2 LEU A 3 -17.341 -11.589 13.544 1.00 0.00 C ATOM 0 H LEU A 3 -13.157 -13.102 13.511 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.636 -13.550 11.034 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.510 -11.170 12.933 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.611 -11.332 11.579 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.528 -13.411 12.788 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.256 -13.354 15.280 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.706 -13.637 14.451 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.086 -12.025 15.104 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.053 -12.080 14.207 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.990 -10.667 14.007 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.828 -11.357 12.597 1.00 0.00 H new ATOM 61 N LEU A 4 -13.742 -11.271 9.854 1.00 0.00 N ATOM 62 CA LEU A 4 -12.986 -10.477 8.888 1.00 0.00 C ATOM 63 C LEU A 4 -13.331 -9.010 8.997 1.00 0.00 C ATOM 64 O LEU A 4 -14.384 -8.551 8.533 1.00 0.00 O ATOM 65 CB LEU A 4 -13.235 -10.997 7.443 1.00 0.00 C ATOM 66 CG LEU A 4 -14.440 -11.948 7.206 1.00 0.00 C ATOM 67 CD1 LEU A 4 -14.648 -12.175 5.702 1.00 0.00 C ATOM 68 CD2 LEU A 4 -14.275 -13.303 7.913 1.00 0.00 C ATOM 0 H LEU A 4 -14.753 -11.150 9.791 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.926 -10.586 9.117 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.361 -10.131 6.794 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.333 -11.513 7.114 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.315 -11.460 7.636 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.495 -12.843 5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -14.845 -11.221 5.214 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.751 -12.623 5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.146 -13.926 7.713 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.379 -13.801 7.541 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -14.182 -13.144 8.987 1.00 0.00 H new ATOM 80 N SER A 5 -12.443 -8.244 9.603 1.00 0.00 N ATOM 81 CA SER A 5 -12.670 -6.816 9.815 1.00 0.00 C ATOM 82 C SER A 5 -11.421 -6.020 9.517 1.00 0.00 C ATOM 83 O SER A 5 -10.298 -6.413 9.860 1.00 0.00 O ATOM 84 CB SER A 5 -13.190 -6.545 11.249 1.00 0.00 C ATOM 85 OG SER A 5 -14.616 -6.630 11.347 1.00 0.00 O ATOM 0 H SER A 5 -11.551 -8.584 9.961 1.00 0.00 H new ATOM 0 HA SER A 5 -13.442 -6.487 9.119 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.740 -7.262 11.935 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.867 -5.554 11.567 1.00 0.00 H new ATOM 0 HG SER A 5 -14.892 -6.453 12.271 1.00 0.00 H new ATOM 91 N SER A 6 -11.598 -4.869 8.893 1.00 0.00 N ATOM 92 CA SER A 6 -10.490 -3.952 8.637 1.00 0.00 C ATOM 93 C SER A 6 -9.482 -4.569 7.695 1.00 0.00 C ATOM 94 O SER A 6 -8.573 -5.303 8.105 1.00 0.00 O ATOM 95 CB SER A 6 -9.827 -3.501 9.962 1.00 0.00 C ATOM 96 OG SER A 6 -10.605 -3.831 11.118 1.00 0.00 O ATOM 0 H SER A 6 -12.501 -4.542 8.551 1.00 0.00 H new ATOM 0 HA SER A 6 -10.892 -3.063 8.151 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.845 -3.966 10.047 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.668 -2.423 9.934 1.00 0.00 H new ATOM 0 HG SER A 6 -10.139 -3.525 11.924 1.00 0.00 H new ATOM 102 N ILE A 7 -9.606 -4.257 6.419 1.00 0.00 N ATOM 103 CA ILE A 7 -8.785 -4.895 5.389 1.00 0.00 C ATOM 104 C ILE A 7 -8.466 -3.911 4.281 1.00 0.00 C ATOM 105 O ILE A 7 -8.134 -4.258 3.140 1.00 0.00 O ATOM 106 CB ILE A 7 -9.463 -6.241 4.884 1.00 0.00 C ATOM 107 CG1 ILE A 7 -8.586 -7.519 5.096 1.00 0.00 C ATOM 108 CG2 ILE A 7 -9.912 -6.219 3.388 1.00 0.00 C ATOM 109 CD1 ILE A 7 -9.136 -8.825 4.486 1.00 0.00 C ATOM 0 H ILE A 7 -10.266 -3.566 6.063 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.826 -5.189 5.815 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.346 -6.297 5.521 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.598 -7.332 4.674 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.452 -7.670 6.167 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.364 -7.177 3.130 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.641 -5.422 3.238 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.046 -6.043 2.751 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.446 -9.643 4.695 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.109 -9.050 4.924 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.242 -8.706 3.408 1.00 0.00 H new ATOM 121 N GLU A 8 -8.498 -2.628 4.619 1.00 0.00 N ATOM 122 CA GLU A 8 -8.384 -1.555 3.634 1.00 0.00 C ATOM 123 C GLU A 8 -6.930 -1.264 3.332 1.00 0.00 C ATOM 124 O GLU A 8 -6.291 -0.396 3.939 1.00 0.00 O ATOM 125 CB GLU A 8 -9.115 -0.297 4.179 1.00 0.00 C ATOM 126 CG GLU A 8 -10.464 0.109 3.499 1.00 0.00 C ATOM 127 CD GLU A 8 -11.322 -0.990 2.870 1.00 0.00 C ATOM 128 OE1 GLU A 8 -12.086 -1.560 3.682 1.00 0.00 O ATOM 129 OE2 GLU A 8 -11.264 -1.283 1.682 1.00 0.00 O ATOM 0 H GLU A 8 -8.603 -2.301 5.579 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.852 -1.859 2.697 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.308 -0.454 5.240 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.432 0.549 4.101 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.072 0.618 4.247 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.237 0.839 2.722 1.00 0.00 H new ATOM 136 N GLN A 9 -6.373 -2.019 2.402 1.00 0.00 N ATOM 137 CA GLN A 9 -4.942 -1.986 2.116 1.00 0.00 C ATOM 138 C GLN A 9 -4.499 -0.685 1.478 1.00 0.00 C ATOM 139 O GLN A 9 -5.110 0.376 1.651 1.00 0.00 O ATOM 140 CB GLN A 9 -4.599 -3.183 1.194 1.00 0.00 C ATOM 141 CG GLN A 9 -3.924 -4.408 1.895 1.00 0.00 C ATOM 142 CD GLN A 9 -4.584 -5.788 1.792 1.00 0.00 C ATOM 143 OE1 GLN A 9 -5.345 -6.189 2.657 1.00 0.00 O ATOM 144 NE2 GLN A 9 -4.312 -6.568 0.776 1.00 0.00 N ATOM 0 H GLN A 9 -6.897 -2.674 1.821 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.404 -2.059 3.061 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.517 -3.523 0.714 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.937 -2.831 0.403 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.913 -4.498 1.497 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.829 -4.168 2.954 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.678 -6.249 0.044 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.734 -7.495 0.717 1.00 0.00 H new ATOM 153 N ALA A 10 -3.386 -0.746 0.776 1.00 0.00 N ATOM 154 CA ALA A 10 -2.847 0.336 -0.063 1.00 0.00 C ATOM 155 C ALA A 10 -1.764 1.062 0.704 1.00 0.00 C ATOM 156 O ALA A 10 -2.041 1.549 1.831 1.00 0.00 O ATOM 157 CB ALA A 10 -3.979 1.287 -0.505 1.00 0.00 C ATOM 0 H ALA A 10 -2.799 -1.580 0.766 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.407 -0.078 -0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.565 2.082 -1.125 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.720 0.729 -1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.453 1.722 0.375 1.00 0.00 H new ATOM 163 N CYS A 11 -0.548 1.175 0.214 1.00 0.00 N ATOM 164 CA CYS A 11 0.578 1.672 1.000 1.00 0.00 C ATOM 165 C CYS A 11 0.548 3.178 1.134 1.00 0.00 C ATOM 166 O CYS A 11 -0.263 3.886 0.517 1.00 0.00 O ATOM 167 CB CYS A 11 1.874 1.153 0.332 1.00 0.00 C ATOM 168 SG CYS A 11 2.156 1.960 -1.253 1.00 0.00 S ATOM 0 H CYS A 11 -0.304 0.925 -0.744 1.00 0.00 H new ATOM 0 HA CYS A 11 0.524 1.300 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.723 1.333 0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.805 0.075 0.187 1.00 0.00 H new ATOM 173 N ASP A 12 1.466 3.711 1.923 1.00 0.00 N ATOM 174 CA ASP A 12 1.608 5.150 2.129 1.00 0.00 C ATOM 175 C ASP A 12 1.943 5.879 0.849 1.00 0.00 C ATOM 176 O ASP A 12 1.621 7.062 0.675 1.00 0.00 O ATOM 177 CB ASP A 12 2.679 5.428 3.225 1.00 0.00 C ATOM 178 CG ASP A 12 3.340 6.813 3.209 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.615 7.763 3.872 1.00 0.00 O ATOM 180 OD2 ASP A 12 4.315 7.018 2.683 1.00 0.00 O ATOM 0 H ASP A 12 2.142 3.155 2.446 1.00 0.00 H new ATOM 0 HA ASP A 12 0.645 5.534 2.466 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.213 5.285 4.200 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.463 4.676 3.133 1.00 0.00 H new ATOM 185 N ILE A 13 2.648 5.214 -0.046 1.00 0.00 N ATOM 186 CA ILE A 13 3.180 5.853 -1.246 1.00 0.00 C ATOM 187 C ILE A 13 2.131 6.097 -2.302 1.00 0.00 C ATOM 188 O ILE A 13 2.271 6.993 -3.145 1.00 0.00 O ATOM 189 CB ILE A 13 4.382 5.001 -1.841 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.722 5.190 -1.055 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.682 5.284 -3.345 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.179 6.664 -0.997 1.00 0.00 C ATOM 0 H ILE A 13 2.870 4.222 0.032 1.00 0.00 H new ATOM 0 HA ILE A 13 3.546 6.833 -0.941 1.00 0.00 H new ATOM 0 HB ILE A 13 4.025 3.977 -1.734 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.599 4.812 -0.040 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.502 4.591 -1.526 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.515 4.663 -3.673 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.800 5.053 -3.942 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.941 6.335 -3.473 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.113 6.734 -0.440 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.332 7.038 -2.009 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.415 7.263 -0.501 1.00 0.00 H new ATOM 204 N CYS A 14 1.126 5.244 -2.365 1.00 0.00 N ATOM 205 CA CYS A 14 0.071 5.354 -3.368 1.00 0.00 C ATOM 206 C CYS A 14 -0.942 6.399 -2.961 1.00 0.00 C ATOM 207 O CYS A 14 -1.471 7.150 -3.792 1.00 0.00 O ATOM 208 CB CYS A 14 -0.547 3.964 -3.607 1.00 0.00 C ATOM 209 SG CYS A 14 0.377 3.083 -4.903 1.00 0.00 S ATOM 0 H CYS A 14 1.013 4.456 -1.727 1.00 0.00 H new ATOM 0 HA CYS A 14 0.485 5.694 -4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.532 3.387 -2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.592 4.068 -3.901 1.00 0.00 H new ATOM 214 N ARG A 15 -1.259 6.449 -1.681 1.00 0.00 N ATOM 215 CA ARG A 15 -2.068 7.552 -1.149 1.00 0.00 C ATOM 216 C ARG A 15 -1.464 8.895 -1.490 1.00 0.00 C ATOM 217 O ARG A 15 -2.049 9.730 -2.206 1.00 0.00 O ATOM 218 CB ARG A 15 -2.248 7.354 0.380 1.00 0.00 C ATOM 219 CG ARG A 15 -1.003 7.651 1.254 1.00 0.00 C ATOM 220 CD ARG A 15 -1.248 7.374 2.744 1.00 0.00 C ATOM 221 NE ARG A 15 -1.722 8.632 3.377 1.00 0.00 N ATOM 222 CZ ARG A 15 -1.087 9.303 4.329 1.00 0.00 C ATOM 223 NH1 ARG A 15 0.047 8.940 4.850 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.636 10.383 4.759 1.00 0.00 N ATOM 0 H ARG A 15 -0.978 5.753 -0.990 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.052 7.541 -1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.064 7.994 0.716 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.556 6.324 0.559 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.167 7.043 0.908 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.713 8.694 1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.989 6.584 2.867 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.331 7.029 3.223 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.611 9.012 3.052 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.506 8.088 4.529 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.478 9.507 5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.526 10.693 4.369 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.182 10.930 5.490 1.00 0.00 H new ATOM 238 N LEU A 16 -0.240 9.130 -1.059 1.00 0.00 N ATOM 239 CA LEU A 16 0.417 10.435 -1.095 1.00 0.00 C ATOM 240 C LEU A 16 0.578 10.894 -2.528 1.00 0.00 C ATOM 241 O LEU A 16 0.218 12.010 -2.922 1.00 0.00 O ATOM 242 CB LEU A 16 1.790 10.367 -0.356 1.00 0.00 C ATOM 243 CG LEU A 16 3.116 10.255 -1.153 1.00 0.00 C ATOM 244 CD1 LEU A 16 3.627 11.616 -1.653 1.00 0.00 C ATOM 245 CD2 LEU A 16 4.199 9.602 -0.265 1.00 0.00 C ATOM 0 H LEU A 16 0.349 8.399 -0.660 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.203 11.166 -0.577 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.864 11.260 0.265 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.749 9.512 0.319 1.00 0.00 H new ATOM 0 HG LEU A 16 2.911 9.641 -2.030 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.557 11.475 -2.204 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.882 12.066 -2.309 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.805 12.273 -0.802 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.130 9.524 -0.826 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.360 10.214 0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.872 8.607 0.036 1.00 0.00 H new ATOM 257 N LYS A 17 1.163 10.023 -3.332 1.00 0.00 N ATOM 258 CA LYS A 17 1.548 10.353 -4.701 1.00 0.00 C ATOM 259 C LYS A 17 0.370 10.316 -5.647 1.00 0.00 C ATOM 260 O LYS A 17 0.408 10.880 -6.748 1.00 0.00 O ATOM 261 CB LYS A 17 2.652 9.362 -5.168 1.00 0.00 C ATOM 262 CG LYS A 17 4.036 9.647 -4.534 1.00 0.00 C ATOM 263 CD LYS A 17 5.177 9.834 -5.539 1.00 0.00 C ATOM 264 CE LYS A 17 6.218 8.724 -5.333 1.00 0.00 C ATOM 265 NZ LYS A 17 6.767 8.817 -3.968 1.00 0.00 N ATOM 0 H LYS A 17 1.386 9.066 -3.058 1.00 0.00 H new ATOM 0 HA LYS A 17 1.931 11.373 -4.714 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.348 8.345 -4.919 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.740 9.411 -6.253 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.961 10.544 -3.920 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.290 8.824 -3.866 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.790 9.801 -6.557 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.639 10.812 -5.405 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.760 7.747 -5.487 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.019 8.820 -6.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.565 8.157 -3.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.096 9.788 -3.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.028 8.572 -3.279 1.00 0.00 H new ATOM 279 N LYS A 18 -0.676 9.620 -5.245 1.00 0.00 N ATOM 280 CA LYS A 18 -1.792 9.329 -6.143 1.00 0.00 C ATOM 281 C LYS A 18 -1.292 8.513 -7.326 1.00 0.00 C ATOM 282 O LYS A 18 -1.148 8.978 -8.462 1.00 0.00 O ATOM 283 CB LYS A 18 -2.520 10.606 -6.639 1.00 0.00 C ATOM 284 CG LYS A 18 -3.524 11.176 -5.603 1.00 0.00 C ATOM 285 CD LYS A 18 -4.169 12.508 -5.993 1.00 0.00 C ATOM 286 CE LYS A 18 -3.248 13.666 -5.586 1.00 0.00 C ATOM 287 NZ LYS A 18 -3.789 14.931 -6.113 1.00 0.00 N ATOM 0 H LYS A 18 -0.782 9.243 -4.303 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.525 8.757 -5.575 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.780 11.370 -6.877 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.051 10.378 -7.563 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.313 10.441 -5.441 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.008 11.304 -4.652 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.350 12.535 -7.068 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.138 12.611 -5.504 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.168 13.717 -4.500 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.243 13.499 -5.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.166 15.717 -5.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.844 14.880 -7.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.740 15.091 -5.723 1.00 0.00 H new ATOM 301 N LEU A 19 -1.045 7.243 -7.055 1.00 0.00 N ATOM 302 CA LEU A 19 -0.609 6.276 -8.054 1.00 0.00 C ATOM 303 C LEU A 19 -1.464 5.023 -7.983 1.00 0.00 C ATOM 304 O LEU A 19 -2.439 4.932 -7.225 1.00 0.00 O ATOM 305 CB LEU A 19 0.894 5.916 -7.881 1.00 0.00 C ATOM 306 CG LEU A 19 1.784 6.580 -6.795 1.00 0.00 C ATOM 307 CD1 LEU A 19 2.514 5.501 -5.981 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.821 7.558 -7.376 1.00 0.00 C ATOM 0 H LEU A 19 -1.143 6.846 -6.120 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.730 6.733 -9.036 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.941 4.840 -7.710 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.375 6.108 -8.840 1.00 0.00 H new ATOM 0 HG LEU A 19 1.113 7.156 -6.158 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.136 5.976 -5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.783 4.853 -5.498 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.142 4.907 -6.645 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.410 7.987 -6.566 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.480 7.025 -8.061 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.308 8.355 -7.914 1.00 0.00 H new ATOM 320 N LYS A 20 -1.125 4.043 -8.800 1.00 0.00 N ATOM 321 CA LYS A 20 -1.835 2.765 -8.822 1.00 0.00 C ATOM 322 C LYS A 20 -1.240 1.792 -7.831 1.00 0.00 C ATOM 323 O LYS A 20 -0.008 1.711 -7.678 1.00 0.00 O ATOM 324 CB LYS A 20 -1.788 2.179 -10.262 1.00 0.00 C ATOM 325 CG LYS A 20 -0.341 1.988 -10.787 1.00 0.00 C ATOM 326 CD LYS A 20 -0.234 1.271 -12.138 1.00 0.00 C ATOM 327 CE LYS A 20 -1.017 -0.046 -12.072 1.00 0.00 C ATOM 328 NZ LYS A 20 -1.721 -0.261 -13.349 1.00 0.00 N ATOM 0 H LYS A 20 -0.355 4.104 -9.466 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.872 2.932 -8.531 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.304 1.219 -10.276 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.330 2.842 -10.937 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.131 2.967 -10.873 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.227 1.424 -10.047 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.630 1.904 -12.932 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.811 1.075 -12.378 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.339 -0.876 -11.874 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.732 -0.016 -11.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.253 -1.154 -13.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.379 0.526 -13.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.029 -0.307 -14.124 1.00 0.00 H new ATOM 342 N CYS A 21 -2.079 1.010 -7.168 1.00 0.00 N ATOM 343 CA CYS A 21 -1.609 0.132 -6.094 1.00 0.00 C ATOM 344 C CYS A 21 -2.185 -1.263 -6.184 1.00 0.00 C ATOM 345 O CYS A 21 -2.969 -1.710 -5.331 1.00 0.00 O ATOM 346 CB CYS A 21 -1.919 0.795 -4.735 1.00 0.00 C ATOM 347 SG CYS A 21 -0.884 0.059 -3.437 1.00 0.00 S ATOM 0 H CYS A 21 -3.082 0.961 -7.349 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.531 0.005 -6.199 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.735 1.868 -4.794 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.973 0.665 -4.489 1.00 0.00 H new ATOM 352 N SER A 22 -1.826 -1.988 -7.225 1.00 0.00 N ATOM 353 CA SER A 22 -2.077 -3.422 -7.348 1.00 0.00 C ATOM 354 C SER A 22 -1.763 -4.195 -6.083 1.00 0.00 C ATOM 355 O SER A 22 -2.117 -5.393 -5.985 1.00 0.00 O ATOM 356 CB SER A 22 -1.316 -3.994 -8.575 1.00 0.00 C ATOM 357 OG SER A 22 -0.113 -3.275 -8.879 1.00 0.00 O ATOM 0 H SER A 22 -1.340 -1.593 -8.030 1.00 0.00 H new ATOM 0 HA SER A 22 -3.148 -3.549 -7.507 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.069 -5.039 -8.387 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.973 -3.973 -9.444 1.00 0.00 H new ATOM 0 HG SER A 22 0.351 -3.046 -8.046 1.00 0.00 H new ATOM 363 N LYS A 23 -1.094 -3.622 -5.106 1.00 0.00 N ATOM 364 CA LYS A 23 -0.989 -4.152 -3.750 1.00 0.00 C ATOM 365 C LYS A 23 0.094 -5.186 -3.533 1.00 0.00 C ATOM 366 O LYS A 23 0.296 -5.627 -2.378 1.00 0.00 O ATOM 367 CB LYS A 23 -2.371 -4.750 -3.342 1.00 0.00 C ATOM 368 CG LYS A 23 -3.337 -3.715 -2.714 1.00 0.00 C ATOM 369 CD LYS A 23 -4.699 -4.277 -2.297 1.00 0.00 C ATOM 370 CE LYS A 23 -5.806 -3.326 -2.770 1.00 0.00 C ATOM 371 NZ LYS A 23 -7.115 -3.980 -2.605 1.00 0.00 N ATOM 0 H LYS A 23 -0.589 -2.745 -5.231 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.699 -3.309 -3.122 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.842 -5.186 -4.223 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.210 -5.561 -2.632 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.858 -3.276 -1.839 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.496 -2.908 -3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.845 -5.267 -2.729 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.741 -4.393 -1.214 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.775 -2.400 -2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.649 -3.059 -3.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.867 -3.337 -2.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.141 -4.852 -3.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.263 -4.213 -1.602 1.00 0.00 H new ATOM 385 N GLU A 24 0.779 -5.641 -4.561 1.00 0.00 N ATOM 386 CA GLU A 24 1.876 -6.598 -4.421 1.00 0.00 C ATOM 387 C GLU A 24 2.793 -6.291 -3.248 1.00 0.00 C ATOM 388 O GLU A 24 2.914 -5.165 -2.757 1.00 0.00 O ATOM 389 CB GLU A 24 2.703 -6.663 -5.743 1.00 0.00 C ATOM 390 CG GLU A 24 2.921 -5.362 -6.579 1.00 0.00 C ATOM 391 CD GLU A 24 1.709 -4.793 -7.348 1.00 0.00 C ATOM 392 OE1 GLU A 24 1.249 -5.371 -8.323 1.00 0.00 O ATOM 393 OE2 GLU A 24 1.294 -3.725 -6.836 1.00 0.00 O ATOM 0 H GLU A 24 0.596 -5.361 -5.525 1.00 0.00 H new ATOM 0 HA GLU A 24 1.420 -7.567 -4.217 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.687 -7.059 -5.493 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.221 -7.393 -6.394 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.285 -4.587 -5.905 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.715 -5.555 -7.300 1.00 0.00 H new ATOM 400 N LYS A 25 3.496 -7.325 -2.808 1.00 0.00 N ATOM 401 CA LYS A 25 4.282 -7.267 -1.577 1.00 0.00 C ATOM 402 C LYS A 25 5.655 -7.869 -1.762 1.00 0.00 C ATOM 403 O LYS A 25 5.875 -8.709 -2.656 1.00 0.00 O ATOM 404 CB LYS A 25 3.505 -8.018 -0.457 1.00 0.00 C ATOM 405 CG LYS A 25 2.081 -7.456 -0.220 1.00 0.00 C ATOM 406 CD LYS A 25 0.945 -8.446 -0.494 1.00 0.00 C ATOM 407 CE LYS A 25 0.722 -9.323 0.745 1.00 0.00 C ATOM 408 NZ LYS A 25 -0.023 -10.534 0.356 1.00 0.00 N ATOM 0 H LYS A 25 3.540 -8.224 -3.288 1.00 0.00 H new ATOM 0 HA LYS A 25 4.427 -6.223 -1.299 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.433 -9.074 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.072 -7.958 0.472 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.007 -7.117 0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.941 -6.580 -0.854 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.030 -7.907 -0.741 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.190 -9.069 -1.354 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.679 -9.597 1.188 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.168 -8.769 1.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.176 -11.131 1.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.942 -10.262 -0.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.523 -11.065 -0.353 1.00 0.00 H new ATOM 422 N PRO A 26 6.599 -7.466 -0.938 1.00 0.00 N ATOM 423 CA PRO A 26 6.477 -6.408 0.160 1.00 0.00 C ATOM 424 C PRO A 26 6.156 -5.009 -0.320 1.00 0.00 C ATOM 425 O PRO A 26 5.385 -4.272 0.322 1.00 0.00 O ATOM 426 CB PRO A 26 7.829 -6.364 0.863 1.00 0.00 C ATOM 427 CG PRO A 26 8.770 -6.763 -0.292 1.00 0.00 C ATOM 428 CD PRO A 26 8.007 -7.947 -0.914 1.00 0.00 C ATOM 0 HA PRO A 26 5.641 -6.698 0.796 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.057 -5.374 1.258 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.883 -7.061 1.699 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.915 -5.949 -1.003 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.758 -7.054 0.065 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.371 -8.180 -1.915 1.00 0.00 H new ATOM 0 HD3 PRO A 26 8.113 -8.853 -0.318 1.00 0.00 H new ATOM 436 N LYS A 27 6.753 -4.586 -1.415 1.00 0.00 N ATOM 437 CA LYS A 27 6.424 -3.316 -2.059 1.00 0.00 C ATOM 438 C LYS A 27 5.660 -3.565 -3.336 1.00 0.00 C ATOM 439 O LYS A 27 5.923 -4.560 -4.047 1.00 0.00 O ATOM 440 CB LYS A 27 7.735 -2.528 -2.340 1.00 0.00 C ATOM 441 CG LYS A 27 8.924 -2.980 -1.455 1.00 0.00 C ATOM 442 CD LYS A 27 9.685 -1.843 -0.767 1.00 0.00 C ATOM 443 CE LYS A 27 8.846 -1.305 0.399 1.00 0.00 C ATOM 444 NZ LYS A 27 8.897 -2.259 1.521 1.00 0.00 N ATOM 0 H LYS A 27 7.486 -5.112 -1.892 1.00 0.00 H new ATOM 0 HA LYS A 27 5.792 -2.722 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.005 -2.649 -3.389 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.554 -1.465 -2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.551 -3.662 -0.691 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.623 -3.544 -2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.647 -2.202 -0.402 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.892 -1.045 -1.480 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.225 -0.333 0.716 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.814 -1.156 0.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.650 -1.769 2.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.220 -3.030 1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.857 -2.651 1.600 1.00 0.00 H new ATOM 458 N CYS A 28 4.685 -2.731 -3.646 1.00 0.00 N ATOM 459 CA CYS A 28 4.036 -2.775 -4.949 1.00 0.00 C ATOM 460 C CYS A 28 5.067 -2.675 -6.055 1.00 0.00 C ATOM 461 O CYS A 28 6.285 -2.628 -5.837 1.00 0.00 O ATOM 462 CB CYS A 28 2.980 -1.645 -5.077 1.00 0.00 C ATOM 463 SG CYS A 28 3.442 -0.044 -4.376 1.00 0.00 S ATOM 0 H CYS A 28 4.323 -2.015 -3.016 1.00 0.00 H new ATOM 0 HA CYS A 28 3.520 -3.730 -5.044 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.754 -1.505 -6.134 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.061 -1.978 -4.596 1.00 0.00 H new ATOM 468 N ALA A 29 4.581 -2.592 -7.282 1.00 0.00 N ATOM 469 CA ALA A 29 5.431 -2.282 -8.429 1.00 0.00 C ATOM 470 C ALA A 29 6.103 -0.937 -8.218 1.00 0.00 C ATOM 471 O ALA A 29 7.281 -0.714 -8.517 1.00 0.00 O ATOM 472 CB ALA A 29 4.538 -2.287 -9.680 1.00 0.00 C ATOM 0 H ALA A 29 3.598 -2.735 -7.514 1.00 0.00 H new ATOM 0 HA ALA A 29 6.224 -3.020 -8.550 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.141 -2.059 -10.559 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.083 -3.270 -9.798 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.756 -1.536 -9.572 1.00 0.00 H new ATOM 478 N LYS A 30 5.326 0.011 -7.720 1.00 0.00 N ATOM 479 CA LYS A 30 5.785 1.349 -7.363 1.00 0.00 C ATOM 480 C LYS A 30 7.075 1.379 -6.566 1.00 0.00 C ATOM 481 O LYS A 30 8.137 1.779 -7.055 1.00 0.00 O ATOM 482 CB LYS A 30 4.673 2.042 -6.507 1.00 0.00 C ATOM 483 CG LYS A 30 4.319 3.482 -6.935 1.00 0.00 C ATOM 484 CD LYS A 30 4.554 3.842 -8.403 1.00 0.00 C ATOM 485 CE LYS A 30 5.968 4.405 -8.601 1.00 0.00 C ATOM 486 NZ LYS A 30 5.972 5.322 -9.754 1.00 0.00 N ATOM 0 H LYS A 30 4.331 -0.130 -7.547 1.00 0.00 H new ATOM 0 HA LYS A 30 5.983 1.865 -8.302 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.770 1.434 -6.552 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.995 2.058 -5.466 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.267 3.656 -6.707 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.897 4.171 -6.319 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.418 2.958 -9.026 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.816 4.576 -8.726 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.291 4.931 -7.703 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.675 3.592 -8.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.929 5.705 -9.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.681 4.806 -10.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.309 6.103 -9.578 1.00 0.00 H new ATOM 500 N CYS A 31 6.965 1.025 -5.296 1.00 0.00 N ATOM 501 CA CYS A 31 8.066 1.190 -4.348 1.00 0.00 C ATOM 502 C CYS A 31 9.283 0.395 -4.764 1.00 0.00 C ATOM 503 O CYS A 31 10.421 0.873 -4.684 1.00 0.00 O ATOM 504 CB CYS A 31 7.569 0.836 -2.930 1.00 0.00 C ATOM 505 SG CYS A 31 6.107 1.813 -2.511 1.00 0.00 S ATOM 0 H CYS A 31 6.121 0.619 -4.892 1.00 0.00 H new ATOM 0 HA CYS A 31 8.390 2.231 -4.342 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.332 -0.226 -2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.360 1.023 -2.204 1.00 0.00 H new ATOM 510 N LEU A 32 9.052 -0.803 -5.263 1.00 0.00 N ATOM 511 CA LEU A 32 10.157 -1.660 -5.701 1.00 0.00 C ATOM 512 C LEU A 32 10.944 -0.968 -6.800 1.00 0.00 C ATOM 513 O LEU A 32 12.179 -1.004 -6.850 1.00 0.00 O ATOM 514 CB LEU A 32 9.617 -3.047 -6.147 1.00 0.00 C ATOM 515 CG LEU A 32 10.635 -4.161 -6.512 1.00 0.00 C ATOM 516 CD1 LEU A 32 11.057 -4.030 -7.982 1.00 0.00 C ATOM 517 CD2 LEU A 32 11.882 -4.142 -5.611 1.00 0.00 C ATOM 0 H LEU A 32 8.124 -1.210 -5.378 1.00 0.00 H new ATOM 0 HA LEU A 32 10.839 -1.833 -4.869 1.00 0.00 H new ATOM 0 HB2 LEU A 32 8.983 -3.428 -5.346 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.975 -2.889 -7.014 1.00 0.00 H new ATOM 0 HG LEU A 32 10.132 -5.115 -6.352 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.771 -4.816 -8.227 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.180 -4.124 -8.622 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.520 -3.056 -8.142 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.560 -4.942 -5.911 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.388 -3.182 -5.710 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.583 -4.289 -4.573 1.00 0.00 H new ATOM 529 N LYS A 33 10.219 -0.267 -7.651 1.00 0.00 N ATOM 530 CA LYS A 33 10.824 0.364 -8.825 1.00 0.00 C ATOM 531 C LYS A 33 11.682 1.549 -8.432 1.00 0.00 C ATOM 532 O LYS A 33 12.658 1.906 -9.103 1.00 0.00 O ATOM 533 CB LYS A 33 9.720 0.799 -9.826 1.00 0.00 C ATOM 534 CG LYS A 33 9.078 -0.384 -10.591 1.00 0.00 C ATOM 535 CD LYS A 33 9.580 -0.585 -12.023 1.00 0.00 C ATOM 536 CE LYS A 33 9.042 -1.918 -12.563 1.00 0.00 C ATOM 537 NZ LYS A 33 9.644 -2.196 -13.879 1.00 0.00 N ATOM 0 H LYS A 33 9.214 -0.116 -7.559 1.00 0.00 H new ATOM 0 HA LYS A 33 11.471 -0.368 -9.308 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.941 1.336 -9.285 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.148 1.497 -10.546 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.258 -1.300 -10.028 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.999 -0.234 -10.619 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.249 0.238 -12.656 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.670 -0.584 -12.043 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.275 -2.724 -11.868 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.956 -1.875 -12.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.279 -3.099 -14.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.401 -1.431 -14.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.678 -2.254 -13.783 1.00 0.00 H new ATOM 551 N ASN A 34 11.331 2.168 -7.322 1.00 0.00 N ATOM 552 CA ASN A 34 11.990 3.387 -6.863 1.00 0.00 C ATOM 553 C ASN A 34 12.717 3.198 -5.552 1.00 0.00 C ATOM 554 O ASN A 34 13.269 4.163 -4.990 1.00 0.00 O ATOM 555 CB ASN A 34 10.912 4.508 -6.717 1.00 0.00 C ATOM 556 CG ASN A 34 10.491 5.252 -7.988 1.00 0.00 C ATOM 557 OD1 ASN A 34 9.296 5.039 -8.471 1.00 0.00 O flip ATOM 558 ND2 ASN A 34 11.229 6.039 -8.563 1.00 0.00 N flip ATOM 0 H ASN A 34 10.582 1.845 -6.709 1.00 0.00 H new ATOM 0 HA ASN A 34 12.743 3.664 -7.601 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.020 4.062 -6.277 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.285 5.243 -6.004 1.00 0.00 H new ATOM 0 HD21 ASN A 34 12.165 6.218 -8.200 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.908 6.517 -9.405 1.00 0.00 H new ATOM 565 N ASN A 35 12.773 1.982 -5.045 1.00 0.00 N ATOM 566 CA ASN A 35 13.288 1.736 -3.698 1.00 0.00 C ATOM 567 C ASN A 35 12.633 2.662 -2.698 1.00 0.00 C ATOM 568 O ASN A 35 13.170 3.714 -2.323 1.00 0.00 O ATOM 569 CB ASN A 35 14.833 1.928 -3.700 1.00 0.00 C ATOM 570 CG ASN A 35 15.542 2.130 -2.356 1.00 0.00 C ATOM 571 OD1 ASN A 35 14.931 1.758 -1.267 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.646 2.648 -2.273 1.00 0.00 N flip ATOM 0 H ASN A 35 12.470 1.144 -5.540 1.00 0.00 H new ATOM 0 HA ASN A 35 13.054 0.713 -3.403 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.276 1.056 -4.182 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.060 2.789 -4.328 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.135 2.944 -3.118 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.078 2.784 -1.359 1.00 0.00 H new ATOM 579 N TRP A 36 11.453 2.288 -2.247 1.00 0.00 N ATOM 580 CA TRP A 36 10.650 3.095 -1.329 1.00 0.00 C ATOM 581 C TRP A 36 10.249 2.273 -0.125 1.00 0.00 C ATOM 582 O TRP A 36 10.450 1.048 -0.071 1.00 0.00 O ATOM 583 CB TRP A 36 9.391 3.597 -2.088 1.00 0.00 C ATOM 584 CG TRP A 36 9.649 4.740 -3.075 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.751 5.618 -3.042 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.878 5.139 -4.146 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.676 6.582 -4.066 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.503 6.266 -4.734 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.687 4.603 -4.699 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.907 6.902 -5.845 1.00 0.00 C ATOM 591 CZ3 TRP A 36 7.148 5.215 -5.830 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.733 6.364 -6.381 1.00 0.00 C ATOM 0 H TRP A 36 11.013 1.405 -2.506 1.00 0.00 H new ATOM 0 HA TRP A 36 11.231 3.947 -0.976 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.953 2.759 -2.631 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.651 3.926 -1.358 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.553 5.559 -2.321 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.332 7.337 -4.269 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.209 3.742 -4.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.350 7.789 -6.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.265 4.797 -6.290 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.270 6.841 -7.232 1.00 0.00 H new ATOM 603 N GLU A 37 9.648 2.920 0.854 1.00 0.00 N ATOM 604 CA GLU A 37 9.268 2.255 2.099 1.00 0.00 C ATOM 605 C GLU A 37 7.782 1.978 2.121 1.00 0.00 C ATOM 606 O GLU A 37 7.036 2.485 2.967 1.00 0.00 O ATOM 607 CB GLU A 37 9.709 3.153 3.287 1.00 0.00 C ATOM 608 CG GLU A 37 10.051 2.441 4.638 1.00 0.00 C ATOM 609 CD GLU A 37 10.993 1.236 4.604 1.00 0.00 C ATOM 610 OE1 GLU A 37 11.926 1.205 3.973 1.00 0.00 O ATOM 611 OE2 GLU A 37 10.599 0.207 5.405 1.00 0.00 O ATOM 0 H GLU A 37 9.408 3.911 0.817 1.00 0.00 H new ATOM 0 HA GLU A 37 9.767 1.289 2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.585 3.720 2.974 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.914 3.874 3.478 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.487 3.185 5.305 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.113 2.118 5.090 1.00 0.00 H new ATOM 618 N CYS A 38 7.327 1.202 1.158 1.00 0.00 N ATOM 619 CA CYS A 38 5.960 0.690 1.099 1.00 0.00 C ATOM 620 C CYS A 38 5.408 0.351 2.464 1.00 0.00 C ATOM 621 O CYS A 38 5.616 -0.745 3.000 1.00 0.00 O ATOM 622 CB CYS A 38 5.951 -0.534 0.157 1.00 0.00 C ATOM 623 SG CYS A 38 4.250 -0.965 -0.279 1.00 0.00 S ATOM 0 H CYS A 38 7.905 0.899 0.374 1.00 0.00 H new ATOM 0 HA CYS A 38 5.302 1.467 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.522 -0.313 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.437 -1.381 0.642 1.00 0.00 H new ATOM 628 N ARG A 39 4.679 1.290 3.040 1.00 0.00 N ATOM 629 CA ARG A 39 4.074 1.103 4.357 1.00 0.00 C ATOM 630 C ARG A 39 2.611 0.734 4.271 1.00 0.00 C ATOM 631 O ARG A 39 1.687 1.526 4.050 1.00 0.00 O ATOM 632 CB ARG A 39 4.285 2.383 5.217 1.00 0.00 C ATOM 633 CG ARG A 39 5.337 2.209 6.354 1.00 0.00 C ATOM 634 CD ARG A 39 4.739 1.653 7.651 1.00 0.00 C ATOM 635 NE ARG A 39 5.423 2.303 8.798 1.00 0.00 N ATOM 636 CZ ARG A 39 6.693 2.130 9.137 1.00 0.00 C ATOM 637 NH1 ARG A 39 7.526 1.363 8.499 1.00 0.00 N ATOM 638 NH2 ARG A 39 7.123 2.767 10.168 1.00 0.00 N ATOM 0 H ARG A 39 4.488 2.198 2.617 1.00 0.00 H new ATOM 0 HA ARG A 39 4.572 0.262 4.840 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.598 3.199 4.566 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.332 2.675 5.658 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.127 1.541 6.010 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.802 3.173 6.560 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.667 1.848 7.689 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.868 0.572 7.695 1.00 0.00 H new ATOM 0 HE ARG A 39 4.868 2.936 9.374 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.215 0.844 7.678 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.491 1.280 8.820 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.493 3.377 10.690 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.094 2.663 10.464 1.00 0.00 H new ATOM 652 N TYR A 40 2.332 -0.545 4.544 1.00 0.00 N ATOM 653 CA TYR A 40 1.020 -1.148 4.348 1.00 0.00 C ATOM 654 C TYR A 40 0.269 -1.372 5.645 1.00 0.00 C ATOM 655 O TYR A 40 -0.944 -1.642 5.630 1.00 0.00 O ATOM 656 CB TYR A 40 1.165 -2.548 3.667 1.00 0.00 C ATOM 657 CG TYR A 40 1.414 -2.572 2.156 1.00 0.00 C ATOM 658 CD1 TYR A 40 0.604 -1.830 1.287 1.00 0.00 C ATOM 659 CD2 TYR A 40 2.309 -3.509 1.626 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.686 -2.027 -0.089 1.00 0.00 C ATOM 661 CE2 TYR A 40 2.387 -3.702 0.247 1.00 0.00 C ATOM 662 CZ TYR A 40 1.692 -2.846 -0.610 1.00 0.00 C ATOM 663 OH TYR A 40 1.987 -2.809 -1.943 1.00 0.00 O ATOM 0 H TYR A 40 3.026 -1.196 4.913 1.00 0.00 H new ATOM 0 HA TYR A 40 0.464 -0.445 3.728 1.00 0.00 H new ATOM 0 HB2 TYR A 40 1.986 -3.076 4.152 1.00 0.00 H new ATOM 0 HB3 TYR A 40 0.257 -3.117 3.868 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.087 -1.102 1.686 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.941 -4.084 2.287 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.023 -1.550 -0.749 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.981 -4.509 -0.156 1.00 0.00 H new ATOM 0 HH TYR A 40 2.295 -3.692 -2.234 1.00 0.00 H new ATOM 673 N SER A 41 0.951 -1.313 6.770 1.00 0.00 N ATOM 674 CA SER A 41 0.405 -1.702 8.073 1.00 0.00 C ATOM 675 C SER A 41 0.545 -3.197 8.267 1.00 0.00 C ATOM 676 O SER A 41 0.755 -3.953 7.318 1.00 0.00 O ATOM 677 CB SER A 41 -1.059 -1.237 8.274 1.00 0.00 C ATOM 678 OG SER A 41 -1.927 -2.303 8.679 1.00 0.00 O ATOM 0 H SER A 41 1.917 -0.989 6.815 1.00 0.00 H new ATOM 0 HA SER A 41 0.987 -1.190 8.839 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.085 -0.447 9.025 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.430 -0.805 7.344 1.00 0.00 H new ATOM 0 HG SER A 41 -2.837 -1.958 8.794 1.00 0.00 H new ATOM 684 N PRO A 42 0.440 -3.637 9.506 1.00 0.00 N ATOM 685 CA PRO A 42 0.621 -5.085 9.967 1.00 0.00 C ATOM 686 C PRO A 42 -0.245 -6.097 9.256 1.00 0.00 C ATOM 687 O PRO A 42 0.066 -6.515 8.122 1.00 0.00 O ATOM 688 CB PRO A 42 0.302 -5.112 11.455 1.00 0.00 C ATOM 689 CG PRO A 42 0.633 -3.675 11.890 1.00 0.00 C ATOM 690 CD PRO A 42 0.141 -2.825 10.710 1.00 0.00 C ATOM 0 HA PRO A 42 1.645 -5.378 9.734 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.742 -5.363 11.642 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.906 -5.847 11.987 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.125 -3.408 12.817 1.00 0.00 H new ATOM 0 HG3 PRO A 42 1.701 -3.543 12.063 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.926 -2.616 10.791 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.653 -1.863 10.675 1.00 0.00 H new ATOM 698 N LYS A 43 -1.356 -6.494 9.845 1.00 0.00 N ATOM 699 CA LYS A 43 -2.148 -7.612 9.342 1.00 0.00 C ATOM 700 C LYS A 43 -3.545 -7.584 9.916 1.00 0.00 C ATOM 701 O LYS A 43 -4.170 -8.645 10.225 1.00 0.00 O ATOM 702 CB LYS A 43 -1.431 -8.948 9.686 1.00 0.00 C ATOM 703 CG LYS A 43 -0.399 -9.392 8.619 1.00 0.00 C ATOM 704 CD LYS A 43 0.102 -10.834 8.760 1.00 0.00 C ATOM 705 CE LYS A 43 1.421 -10.990 7.991 1.00 0.00 C ATOM 706 NZ LYS A 43 2.448 -10.136 8.613 1.00 0.00 N ATOM 707 OXT LYS A 43 -4.057 -6.431 10.074 1.00 0.00 O ATOM 0 H LYS A 43 -1.739 -6.056 10.683 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.238 -7.526 8.259 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.926 -8.843 10.646 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.179 -9.732 9.804 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.846 -9.274 7.632 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.458 -8.720 8.663 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.250 -11.079 9.812 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.643 -11.529 8.373 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.741 -12.032 8.002 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.282 -10.711 6.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.383 -10.575 8.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.444 -9.201 8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.242 -10.028 9.627 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.397 1.213 -3.454 1.00 0.00 CD HETATM 723 CD CD A 45 4.000 0.626 -2.123 1.00 0.00 CD