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+ -156:sc= -0.07 (180deg=-0.6) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0228 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0676 USER MOD Single : A 9 GLN : amide:sc= -0.019 X(o=-0.019,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -113:sc= -0.759 (180deg=-2.65!) USER MOD Single : A 20 LYS NZ :NH3+ 145:sc= -0.156 (180deg=-0.772) USER MOD Single : A 22 SER OG : rot 143:sc= 0.768 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -102:sc= -0.723 (180deg=-2.93!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.789 X(o=-0.79,f=-0.79) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.875 F(o=-2.4!,f=-0.88) USER MOD Single : A 40 TYR OH : rot 1:sc= -2.01! USER MOD Single : A 41 SER OG : rot 180:sc= -0.0146 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.269 -14.861 17.472 1.00 0.00 N ATOM 2 CA MET A 1 -10.501 -15.154 16.266 1.00 0.00 C ATOM 3 C MET A 1 -11.167 -14.565 15.044 1.00 0.00 C ATOM 4 O MET A 1 -11.753 -15.279 14.217 1.00 0.00 O ATOM 5 CB MET A 1 -10.326 -16.690 16.109 1.00 0.00 C ATOM 6 CG MET A 1 -9.656 -17.420 17.293 1.00 0.00 C ATOM 7 SD MET A 1 -7.865 -17.314 17.141 1.00 0.00 S ATOM 8 CE MET A 1 -7.418 -18.174 18.656 1.00 0.00 C ATOM 0 H1 MET A 1 -10.641 -14.897 18.300 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.687 -13.912 17.395 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.026 -15.565 17.581 1.00 0.00 H new ATOM 0 HA MET A 1 -9.517 -14.696 16.362 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.308 -17.133 15.944 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.737 -16.879 15.212 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.977 -16.975 18.235 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.967 -18.464 17.311 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.332 -18.213 18.745 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.834 -17.643 19.512 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.817 -19.188 18.630 1.00 0.00 H new ATOM 20 N LYS A 2 -11.069 -13.258 14.890 1.00 0.00 N ATOM 21 CA LYS A 2 -11.773 -12.554 13.820 1.00 0.00 C ATOM 22 C LYS A 2 -11.154 -11.202 13.550 1.00 0.00 C ATOM 23 O LYS A 2 -11.141 -10.306 14.404 1.00 0.00 O ATOM 24 CB LYS A 2 -13.272 -12.408 14.202 1.00 0.00 C ATOM 25 CG LYS A 2 -14.156 -11.898 13.036 1.00 0.00 C ATOM 26 CD LYS A 2 -14.603 -12.978 12.047 1.00 0.00 C ATOM 27 CE LYS A 2 -15.882 -13.645 12.570 1.00 0.00 C ATOM 28 NZ LYS A 2 -15.641 -15.087 12.759 1.00 0.00 N ATOM 0 H LYS A 2 -10.508 -12.655 15.492 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.689 -13.136 12.902 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.649 -13.373 14.539 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.360 -11.720 15.043 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.042 -11.419 13.453 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.606 -11.131 12.490 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.783 -12.537 11.066 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.816 -13.722 11.922 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.183 -13.189 13.513 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.700 -13.491 11.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.507 -15.540 13.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.373 -15.516 11.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.873 -15.223 13.447 1.00 0.00 H new ATOM 42 N LEU A 3 -10.655 -11.022 12.341 1.00 0.00 N ATOM 43 CA LEU A 3 -10.173 -9.724 11.880 1.00 0.00 C ATOM 44 C LEU A 3 -8.854 -9.368 12.528 1.00 0.00 C ATOM 45 O LEU A 3 -8.641 -9.565 13.731 1.00 0.00 O ATOM 46 CB LEU A 3 -11.236 -8.620 12.145 1.00 0.00 C ATOM 47 CG LEU A 3 -11.432 -7.521 11.065 1.00 0.00 C ATOM 48 CD1 LEU A 3 -12.921 -7.175 10.928 1.00 0.00 C ATOM 49 CD2 LEU A 3 -10.628 -6.245 11.364 1.00 0.00 C ATOM 0 H LEU A 3 -10.571 -11.767 11.649 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.007 -9.790 10.805 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.197 -9.112 12.299 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.977 -8.125 13.081 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.056 -7.929 10.127 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.047 -6.404 10.168 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.476 -8.066 10.636 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.299 -6.809 11.883 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.803 -5.512 10.577 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.944 -5.832 12.322 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.566 -6.486 11.406 1.00 0.00 H new ATOM 61 N LEU A 4 -7.954 -8.806 11.742 1.00 0.00 N ATOM 62 CA LEU A 4 -6.654 -8.366 12.242 1.00 0.00 C ATOM 63 C LEU A 4 -6.177 -7.141 11.497 1.00 0.00 C ATOM 64 O LEU A 4 -5.777 -6.131 12.091 1.00 0.00 O ATOM 65 CB LEU A 4 -5.614 -9.518 12.144 1.00 0.00 C ATOM 66 CG LEU A 4 -5.749 -10.709 13.131 1.00 0.00 C ATOM 67 CD1 LEU A 4 -5.123 -11.972 12.522 1.00 0.00 C ATOM 68 CD2 LEU A 4 -5.111 -10.423 14.500 1.00 0.00 C ATOM 0 H LEU A 4 -8.097 -8.640 10.746 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.764 -8.096 13.292 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.654 -9.918 11.131 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.623 -9.085 12.277 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.815 -10.862 13.297 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.223 -12.801 13.222 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.634 -12.219 11.591 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.067 -11.793 12.320 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.236 -11.290 15.148 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.049 -10.217 14.370 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.595 -9.558 14.954 1.00 0.00 H new ATOM 80 N SER A 5 -6.238 -7.200 10.180 1.00 0.00 N ATOM 81 CA SER A 5 -5.747 -6.116 9.334 1.00 0.00 C ATOM 82 C SER A 5 -6.839 -5.110 9.052 1.00 0.00 C ATOM 83 O SER A 5 -7.983 -5.244 9.504 1.00 0.00 O ATOM 84 CB SER A 5 -5.134 -6.671 8.023 1.00 0.00 C ATOM 85 OG SER A 5 -5.433 -8.055 7.811 1.00 0.00 O ATOM 0 H SER A 5 -6.625 -7.991 9.665 1.00 0.00 H new ATOM 0 HA SER A 5 -4.955 -5.597 9.875 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.507 -6.090 7.179 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.052 -6.538 8.049 1.00 0.00 H new ATOM 0 HG SER A 5 -5.025 -8.353 6.971 1.00 0.00 H new ATOM 91 N SER A 6 -6.501 -4.079 8.300 1.00 0.00 N ATOM 92 CA SER A 6 -7.461 -3.045 7.919 1.00 0.00 C ATOM 93 C SER A 6 -8.509 -3.611 6.984 1.00 0.00 C ATOM 94 O SER A 6 -8.728 -4.835 6.946 1.00 0.00 O ATOM 95 CB SER A 6 -6.724 -1.818 7.320 1.00 0.00 C ATOM 96 OG SER A 6 -5.507 -2.170 6.653 1.00 0.00 O ATOM 0 H SER A 6 -5.560 -3.930 7.935 1.00 0.00 H new ATOM 0 HA SER A 6 -7.987 -2.697 8.808 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.385 -1.312 6.616 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.503 -1.108 8.117 1.00 0.00 H new ATOM 0 HG SER A 6 -5.085 -1.362 6.294 1.00 0.00 H new ATOM 102 N ILE A 7 -9.142 -2.758 6.190 1.00 0.00 N ATOM 103 CA ILE A 7 -10.065 -3.242 5.150 1.00 0.00 C ATOM 104 C ILE A 7 -10.064 -2.306 3.960 1.00 0.00 C ATOM 105 O ILE A 7 -11.012 -2.255 3.156 1.00 0.00 O ATOM 106 CB ILE A 7 -11.543 -3.564 5.664 1.00 0.00 C ATOM 107 CG1 ILE A 7 -12.682 -2.574 5.220 1.00 0.00 C ATOM 108 CG2 ILE A 7 -11.666 -3.717 7.217 1.00 0.00 C ATOM 109 CD1 ILE A 7 -12.372 -1.074 5.388 1.00 0.00 C ATOM 0 H ILE A 7 -9.042 -1.744 6.237 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.678 -4.211 4.835 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.702 -4.517 5.159 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.913 -2.763 4.171 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -13.581 -2.806 5.791 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.701 -3.934 7.480 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.027 -4.533 7.554 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.356 -2.790 7.700 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.226 -0.486 5.051 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.175 -0.859 6.438 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.496 -0.815 4.794 1.00 0.00 H new ATOM 121 N GLU A 8 -8.975 -1.584 3.769 1.00 0.00 N ATOM 122 CA GLU A 8 -8.770 -0.778 2.563 1.00 0.00 C ATOM 123 C GLU A 8 -7.300 -0.774 2.189 1.00 0.00 C ATOM 124 O GLU A 8 -6.509 0.077 2.613 1.00 0.00 O ATOM 125 CB GLU A 8 -9.304 0.660 2.800 1.00 0.00 C ATOM 126 CG GLU A 8 -8.600 1.815 2.008 1.00 0.00 C ATOM 127 CD GLU A 8 -9.363 3.123 1.787 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.589 3.039 2.027 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.820 4.154 1.410 1.00 0.00 O ATOM 0 H GLU A 8 -8.206 -1.535 4.438 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.324 -1.211 1.730 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.365 0.674 2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.225 0.881 3.864 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.673 2.056 2.529 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.323 1.424 1.029 1.00 0.00 H new ATOM 136 N GLN A 9 -6.920 -1.762 1.402 1.00 0.00 N ATOM 137 CA GLN A 9 -5.510 -2.015 1.110 1.00 0.00 C ATOM 138 C GLN A 9 -4.943 -1.011 0.134 1.00 0.00 C ATOM 139 O GLN A 9 -5.450 -0.826 -0.980 1.00 0.00 O ATOM 140 CB GLN A 9 -5.382 -3.460 0.571 1.00 0.00 C ATOM 141 CG GLN A 9 -4.735 -4.490 1.561 1.00 0.00 C ATOM 142 CD GLN A 9 -5.615 -5.312 2.509 1.00 0.00 C ATOM 143 OE1 GLN A 9 -5.265 -5.529 3.661 1.00 0.00 O ATOM 144 NE2 GLN A 9 -6.745 -5.818 2.087 1.00 0.00 N ATOM 0 H GLN A 9 -7.566 -2.408 0.949 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.927 -1.904 2.024 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.375 -3.818 0.298 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.789 -3.438 -0.343 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.160 -5.196 0.961 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.023 -3.941 2.177 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.054 -5.648 1.130 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.317 -6.382 2.715 1.00 0.00 H new ATOM 153 N ALA A 10 -3.859 -0.367 0.525 1.00 0.00 N ATOM 154 CA ALA A 10 -3.176 0.613 -0.334 1.00 0.00 C ATOM 155 C ALA A 10 -2.018 1.231 0.412 1.00 0.00 C ATOM 156 O ALA A 10 -2.247 1.811 1.510 1.00 0.00 O ATOM 157 CB ALA A 10 -4.213 1.668 -0.774 1.00 0.00 C ATOM 0 H ALA A 10 -3.421 -0.499 1.437 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.763 0.135 -1.222 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.731 2.408 -1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.017 1.180 -1.326 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.625 2.162 0.106 1.00 0.00 H new ATOM 163 N CYS A 11 -0.795 1.176 -0.064 1.00 0.00 N ATOM 164 CA CYS A 11 0.374 1.549 0.733 1.00 0.00 C ATOM 165 C CYS A 11 0.480 3.041 0.944 1.00 0.00 C ATOM 166 O CYS A 11 -0.261 3.839 0.358 1.00 0.00 O ATOM 167 CB CYS A 11 1.621 0.965 0.038 1.00 0.00 C ATOM 168 SG CYS A 11 1.870 1.732 -1.575 1.00 0.00 S ATOM 0 H CYS A 11 -0.572 0.873 -1.012 1.00 0.00 H new ATOM 0 HA CYS A 11 0.281 1.134 1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.500 1.126 0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.507 -0.113 -0.080 1.00 0.00 H new ATOM 173 N ASP A 12 1.390 3.437 1.818 1.00 0.00 N ATOM 174 CA ASP A 12 1.595 4.850 2.128 1.00 0.00 C ATOM 175 C ASP A 12 1.952 5.622 0.876 1.00 0.00 C ATOM 176 O ASP A 12 1.487 6.744 0.639 1.00 0.00 O ATOM 177 CB ASP A 12 2.678 5.008 3.226 1.00 0.00 C ATOM 178 CG ASP A 12 3.492 6.311 3.219 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.016 7.397 3.518 1.00 0.00 O ATOM 180 OD2 ASP A 12 4.694 6.132 2.898 1.00 0.00 O ATOM 0 H ASP A 12 2.002 2.801 2.329 1.00 0.00 H new ATOM 0 HA ASP A 12 0.665 5.266 2.516 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.192 4.917 4.197 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.374 4.173 3.139 1.00 0.00 H new ATOM 185 N ILE A 13 2.816 5.039 0.064 1.00 0.00 N ATOM 186 CA ILE A 13 3.382 5.714 -1.099 1.00 0.00 C ATOM 187 C ILE A 13 2.344 6.033 -2.149 1.00 0.00 C ATOM 188 O ILE A 13 2.509 6.949 -2.963 1.00 0.00 O ATOM 189 CB ILE A 13 4.560 4.859 -1.733 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.954 5.131 -1.082 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.696 5.043 -3.275 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.254 6.622 -0.822 1.00 0.00 C ATOM 0 H ILE A 13 3.148 4.083 0.189 1.00 0.00 H new ATOM 0 HA ILE A 13 3.782 6.663 -0.742 1.00 0.00 H new ATOM 0 HB ILE A 13 4.266 3.831 -1.519 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.012 4.591 -0.137 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.730 4.724 -1.730 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.519 4.431 -3.643 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.770 4.736 -3.761 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.894 6.091 -3.500 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.240 6.721 -0.369 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.231 7.168 -1.765 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.502 7.032 -0.148 1.00 0.00 H new ATOM 204 N CYS A 14 1.300 5.228 -2.208 1.00 0.00 N ATOM 205 CA CYS A 14 0.209 5.444 -3.153 1.00 0.00 C ATOM 206 C CYS A 14 -0.702 6.549 -2.659 1.00 0.00 C ATOM 207 O CYS A 14 -1.299 7.318 -3.422 1.00 0.00 O ATOM 208 CB CYS A 14 -0.508 4.101 -3.394 1.00 0.00 C ATOM 209 SG CYS A 14 0.438 3.098 -4.578 1.00 0.00 S ATOM 0 H CYS A 14 1.180 4.411 -1.609 1.00 0.00 H new ATOM 0 HA CYS A 14 0.585 5.786 -4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.616 3.562 -2.453 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.513 4.279 -3.776 1.00 0.00 H new ATOM 214 N ARG A 15 -0.831 6.645 -1.347 1.00 0.00 N ATOM 215 CA ARG A 15 -1.511 7.781 -0.727 1.00 0.00 C ATOM 216 C ARG A 15 -0.990 9.086 -1.281 1.00 0.00 C ATOM 217 O ARG A 15 -1.660 9.846 -1.997 1.00 0.00 O ATOM 218 CB ARG A 15 -1.324 7.703 0.813 1.00 0.00 C ATOM 219 CG ARG A 15 -2.397 6.877 1.570 1.00 0.00 C ATOM 220 CD ARG A 15 -1.838 6.203 2.830 1.00 0.00 C ATOM 221 NE ARG A 15 -2.118 7.077 3.997 1.00 0.00 N ATOM 222 CZ ARG A 15 -1.324 8.039 4.447 1.00 0.00 C ATOM 223 NH1 ARG A 15 -0.179 8.353 3.916 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.717 8.700 5.477 1.00 0.00 N ATOM 0 H ARG A 15 -0.476 5.953 -0.687 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.576 7.739 -0.957 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.344 7.274 1.022 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.320 8.717 1.214 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.224 7.530 1.848 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.802 6.115 0.903 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.297 5.224 2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.765 6.040 2.728 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.995 6.925 4.495 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.160 7.846 3.099 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.380 9.106 4.317 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.610 8.476 5.916 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.136 9.448 5.855 1.00 0.00 H new ATOM 238 N LEU A 16 0.279 9.352 -1.023 1.00 0.00 N ATOM 239 CA LEU A 16 0.913 10.647 -1.249 1.00 0.00 C ATOM 240 C LEU A 16 0.975 10.962 -2.725 1.00 0.00 C ATOM 241 O LEU A 16 0.549 12.020 -3.203 1.00 0.00 O ATOM 242 CB LEU A 16 2.344 10.662 -0.627 1.00 0.00 C ATOM 243 CG LEU A 16 2.465 10.624 0.920 1.00 0.00 C ATOM 244 CD1 LEU A 16 2.932 9.254 1.442 1.00 0.00 C ATOM 245 CD2 LEU A 16 3.430 11.716 1.402 1.00 0.00 C ATOM 0 H LEU A 16 0.918 8.656 -0.639 1.00 0.00 H new ATOM 0 HA LEU A 16 0.312 11.415 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.891 9.808 -1.026 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.853 11.559 -0.980 1.00 0.00 H new ATOM 0 HG LEU A 16 1.468 10.804 1.321 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.000 9.283 2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.217 8.488 1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.911 9.020 1.024 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.507 11.680 2.489 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.414 11.552 0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.055 12.693 1.097 1.00 0.00 H new ATOM 257 N LYS A 17 1.498 10.011 -3.483 1.00 0.00 N ATOM 258 CA LYS A 17 1.771 10.211 -4.903 1.00 0.00 C ATOM 259 C LYS A 17 0.506 10.164 -5.731 1.00 0.00 C ATOM 260 O LYS A 17 0.472 10.609 -6.885 1.00 0.00 O ATOM 261 CB LYS A 17 2.783 9.136 -5.390 1.00 0.00 C ATOM 262 CG LYS A 17 4.137 9.182 -4.637 1.00 0.00 C ATOM 263 CD LYS A 17 5.185 10.108 -5.259 1.00 0.00 C ATOM 264 CE LYS A 17 6.325 10.328 -4.256 1.00 0.00 C ATOM 265 NZ LYS A 17 6.330 11.736 -3.820 1.00 0.00 N ATOM 0 H LYS A 17 1.745 9.084 -3.137 1.00 0.00 H new ATOM 0 HA LYS A 17 2.201 11.204 -5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.340 8.148 -5.266 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.963 9.273 -6.456 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.955 9.500 -3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.546 8.173 -4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.574 9.671 -6.179 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.731 11.062 -5.527 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.199 9.670 -3.396 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.281 10.074 -4.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.102 11.886 -3.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.470 12.354 -4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.421 11.962 -3.367 1.00 0.00 H new ATOM 279 N LYS A 18 -0.540 9.596 -5.162 1.00 0.00 N ATOM 280 CA LYS A 18 -1.757 9.311 -5.921 1.00 0.00 C ATOM 281 C LYS A 18 -1.427 8.359 -7.063 1.00 0.00 C ATOM 282 O LYS A 18 -1.409 8.699 -8.251 1.00 0.00 O ATOM 283 CB LYS A 18 -2.443 10.590 -6.467 1.00 0.00 C ATOM 284 CG LYS A 18 -3.403 11.247 -5.442 1.00 0.00 C ATOM 285 CD LYS A 18 -3.833 12.675 -5.787 1.00 0.00 C ATOM 286 CE LYS A 18 -3.857 12.840 -7.313 1.00 0.00 C ATOM 287 NZ LYS A 18 -2.553 13.351 -7.771 1.00 0.00 N ATOM 0 H LYS A 18 -0.578 9.321 -4.180 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.468 8.848 -5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.678 11.311 -6.754 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.000 10.340 -7.370 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.294 10.626 -5.351 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.919 11.255 -4.465 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.819 12.881 -5.371 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.144 13.393 -5.342 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.073 11.884 -7.790 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.652 13.528 -7.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.669 14.315 -8.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.887 13.367 -6.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.181 12.732 -8.520 1.00 0.00 H new ATOM 301 N LEU A 19 -1.187 7.117 -6.689 1.00 0.00 N ATOM 302 CA LEU A 19 -0.771 6.057 -7.600 1.00 0.00 C ATOM 303 C LEU A 19 -1.690 4.859 -7.446 1.00 0.00 C ATOM 304 O LEU A 19 -2.353 4.678 -6.417 1.00 0.00 O ATOM 305 CB LEU A 19 0.705 5.642 -7.346 1.00 0.00 C ATOM 306 CG LEU A 19 1.868 6.502 -7.911 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.382 7.922 -8.230 1.00 0.00 C ATOM 308 CD2 LEU A 19 3.068 6.577 -6.952 1.00 0.00 C ATOM 0 H LEU A 19 -1.277 6.805 -5.722 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.839 6.435 -8.620 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.842 5.582 -6.266 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.829 4.633 -7.739 1.00 0.00 H new ATOM 0 HG LEU A 19 2.202 6.010 -8.824 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.211 8.510 -8.625 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.584 7.876 -8.971 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.005 8.391 -7.321 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.852 7.190 -7.397 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.752 7.021 -6.008 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.452 5.573 -6.771 1.00 0.00 H new ATOM 320 N LYS A 20 -1.762 4.044 -8.480 1.00 0.00 N ATOM 321 CA LYS A 20 -2.473 2.770 -8.416 1.00 0.00 C ATOM 322 C LYS A 20 -1.650 1.729 -7.694 1.00 0.00 C ATOM 323 O LYS A 20 -0.413 1.700 -7.791 1.00 0.00 O ATOM 324 CB LYS A 20 -2.826 2.301 -9.855 1.00 0.00 C ATOM 325 CG LYS A 20 -3.484 3.407 -10.717 1.00 0.00 C ATOM 326 CD LYS A 20 -2.523 4.159 -11.643 1.00 0.00 C ATOM 327 CE LYS A 20 -2.856 3.819 -13.102 1.00 0.00 C ATOM 328 NZ LYS A 20 -4.204 4.318 -13.426 1.00 0.00 N ATOM 0 H LYS A 20 -1.334 4.239 -9.385 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.396 2.906 -7.852 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.918 1.956 -10.350 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.501 1.447 -9.796 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.271 2.956 -11.322 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.965 4.127 -10.054 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.608 5.233 -11.479 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.493 3.883 -11.419 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.120 4.268 -13.769 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.809 2.741 -13.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.226 4.641 -14.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.898 3.554 -13.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.441 5.112 -12.797 1.00 0.00 H new ATOM 342 N CYS A 21 -2.312 0.834 -6.984 1.00 0.00 N ATOM 343 CA CYS A 21 -1.625 -0.110 -6.105 1.00 0.00 C ATOM 344 C CYS A 21 -2.085 -1.532 -6.326 1.00 0.00 C ATOM 345 O CYS A 21 -2.941 -2.052 -5.593 1.00 0.00 O ATOM 346 CB CYS A 21 -1.842 0.347 -4.645 1.00 0.00 C ATOM 347 SG CYS A 21 -0.783 -0.571 -3.499 1.00 0.00 S ATOM 0 H CYS A 21 -3.327 0.736 -6.995 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.559 -0.111 -6.335 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.632 1.413 -4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.887 0.205 -4.370 1.00 0.00 H new ATOM 352 N SER A 22 -1.574 -2.180 -7.354 1.00 0.00 N ATOM 353 CA SER A 22 -1.763 -3.616 -7.553 1.00 0.00 C ATOM 354 C SER A 22 -1.667 -4.420 -6.272 1.00 0.00 C ATOM 355 O SER A 22 -2.237 -5.525 -6.176 1.00 0.00 O ATOM 356 CB SER A 22 -0.764 -4.144 -8.617 1.00 0.00 C ATOM 357 OG SER A 22 0.563 -3.639 -8.439 1.00 0.00 O ATOM 0 H SER A 22 -1.014 -1.732 -8.079 1.00 0.00 H new ATOM 0 HA SER A 22 -2.783 -3.752 -7.914 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.741 -5.233 -8.576 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.121 -3.870 -9.610 1.00 0.00 H new ATOM 0 HG SER A 22 1.212 -4.340 -8.658 1.00 0.00 H new ATOM 363 N LYS A 23 -0.938 -3.947 -5.280 1.00 0.00 N ATOM 364 CA LYS A 23 -0.911 -4.509 -3.932 1.00 0.00 C ATOM 365 C LYS A 23 0.056 -5.657 -3.775 1.00 0.00 C ATOM 366 O LYS A 23 0.031 -6.364 -2.743 1.00 0.00 O ATOM 367 CB LYS A 23 -2.356 -4.931 -3.527 1.00 0.00 C ATOM 368 CG LYS A 23 -3.322 -3.721 -3.449 1.00 0.00 C ATOM 369 CD LYS A 23 -4.518 -3.857 -2.504 1.00 0.00 C ATOM 370 CE LYS A 23 -5.629 -2.899 -2.958 1.00 0.00 C ATOM 371 NZ LYS A 23 -6.882 -3.650 -3.147 1.00 0.00 N ATOM 0 H LYS A 23 -0.328 -3.137 -5.387 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.545 -3.732 -3.261 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.738 -5.652 -4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.328 -5.434 -2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.747 -2.846 -3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.701 -3.523 -4.452 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.883 -4.884 -2.505 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.218 -3.627 -1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.772 -2.114 -2.215 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.343 -2.409 -3.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.633 -3.000 -3.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.741 -4.384 -3.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.157 -4.098 -2.249 1.00 0.00 H new ATOM 385 N GLU A 24 0.892 -5.921 -4.759 1.00 0.00 N ATOM 386 CA GLU A 24 2.013 -6.840 -4.590 1.00 0.00 C ATOM 387 C GLU A 24 2.750 -6.543 -3.299 1.00 0.00 C ATOM 388 O GLU A 24 2.811 -5.407 -2.816 1.00 0.00 O ATOM 389 CB GLU A 24 2.972 -6.766 -5.810 1.00 0.00 C ATOM 390 CG GLU A 24 3.087 -5.402 -6.568 1.00 0.00 C ATOM 391 CD GLU A 24 3.727 -5.391 -7.957 1.00 0.00 C ATOM 392 OE1 GLU A 24 4.772 -5.976 -8.213 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.085 -4.730 -8.805 1.00 0.00 O ATOM 0 H GLU A 24 0.820 -5.513 -5.691 1.00 0.00 H new ATOM 0 HA GLU A 24 1.623 -7.856 -4.532 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.969 -7.044 -5.469 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.658 -7.523 -6.529 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.082 -4.990 -6.663 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.654 -4.718 -5.936 1.00 0.00 H new ATOM 400 N LYS A 25 3.379 -7.571 -2.759 1.00 0.00 N ATOM 401 CA LYS A 25 3.909 -7.540 -1.400 1.00 0.00 C ATOM 402 C LYS A 25 5.319 -8.082 -1.326 1.00 0.00 C ATOM 403 O LYS A 25 5.703 -8.996 -2.074 1.00 0.00 O ATOM 404 CB LYS A 25 2.973 -8.369 -0.469 1.00 0.00 C ATOM 405 CG LYS A 25 1.597 -7.717 -0.183 1.00 0.00 C ATOM 406 CD LYS A 25 0.683 -8.531 0.736 1.00 0.00 C ATOM 407 CE LYS A 25 -0.295 -7.589 1.450 1.00 0.00 C ATOM 408 NZ LYS A 25 -0.943 -8.304 2.565 1.00 0.00 N ATOM 0 H LYS A 25 3.539 -8.453 -3.247 1.00 0.00 H new ATOM 0 HA LYS A 25 3.945 -6.500 -1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.809 -9.347 -0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.484 -8.537 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.761 -6.737 0.265 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.084 -7.553 -1.131 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.133 -9.272 0.156 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.278 -9.077 1.468 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.235 -6.714 1.825 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.048 -7.230 0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.606 -7.665 3.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.462 -9.126 2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.219 -8.626 3.238 1.00 0.00 H new ATOM 422 N PRO A 26 6.108 -7.541 -0.420 1.00 0.00 N ATOM 423 CA PRO A 26 5.765 -6.375 0.512 1.00 0.00 C ATOM 424 C PRO A 26 5.544 -5.037 -0.162 1.00 0.00 C ATOM 425 O PRO A 26 4.589 -4.298 0.166 1.00 0.00 O ATOM 426 CB PRO A 26 6.944 -6.236 1.466 1.00 0.00 C ATOM 427 CG PRO A 26 8.106 -6.719 0.577 1.00 0.00 C ATOM 428 CD PRO A 26 7.502 -7.951 -0.111 1.00 0.00 C ATOM 0 HA PRO A 26 4.814 -6.613 0.989 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.083 -5.208 1.802 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.826 -6.850 2.359 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.410 -5.959 -0.143 1.00 0.00 H new ATOM 0 HG3 PRO A 26 8.989 -6.973 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.051 -8.213 -1.015 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.526 -8.824 0.541 1.00 0.00 H new ATOM 436 N LYS A 27 6.400 -4.656 -1.088 1.00 0.00 N ATOM 437 CA LYS A 27 6.276 -3.397 -1.823 1.00 0.00 C ATOM 438 C LYS A 27 5.646 -3.645 -3.173 1.00 0.00 C ATOM 439 O LYS A 27 5.957 -4.643 -3.849 1.00 0.00 O ATOM 440 CB LYS A 27 7.679 -2.745 -1.962 1.00 0.00 C ATOM 441 CG LYS A 27 8.701 -3.258 -0.915 1.00 0.00 C ATOM 442 CD LYS A 27 8.855 -2.370 0.323 1.00 0.00 C ATOM 443 CE LYS A 27 8.962 -3.253 1.573 1.00 0.00 C ATOM 444 NZ LYS A 27 9.922 -2.651 2.516 1.00 0.00 N ATOM 0 H LYS A 27 7.211 -5.211 -1.360 1.00 0.00 H new ATOM 0 HA LYS A 27 5.628 -2.711 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.065 -2.941 -2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.581 -1.664 -1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.401 -4.255 -0.594 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.674 -3.357 -1.396 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.743 -1.746 0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.001 -1.698 0.411 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.985 -3.353 2.046 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.287 -4.256 1.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.996 -3.248 3.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.855 -2.577 2.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.593 -1.703 2.788 1.00 0.00 H new ATOM 458 N CYS A 28 4.734 -2.779 -3.573 1.00 0.00 N ATOM 459 CA CYS A 28 4.152 -2.858 -4.906 1.00 0.00 C ATOM 460 C CYS A 28 5.235 -2.785 -5.961 1.00 0.00 C ATOM 461 O CYS A 28 6.439 -2.742 -5.677 1.00 0.00 O ATOM 462 CB CYS A 28 3.102 -1.734 -5.114 1.00 0.00 C ATOM 463 SG CYS A 28 3.521 -0.106 -4.453 1.00 0.00 S ATOM 0 H CYS A 28 4.379 -2.014 -2.999 1.00 0.00 H new ATOM 0 HA CYS A 28 3.643 -3.817 -5.004 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.920 -1.631 -6.184 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.164 -2.055 -4.661 1.00 0.00 H new ATOM 468 N ALA A 29 4.815 -2.727 -7.212 1.00 0.00 N ATOM 469 CA ALA A 29 5.713 -2.450 -8.329 1.00 0.00 C ATOM 470 C ALA A 29 6.305 -1.059 -8.185 1.00 0.00 C ATOM 471 O ALA A 29 7.469 -0.785 -8.490 1.00 0.00 O ATOM 472 CB ALA A 29 4.893 -2.582 -9.623 1.00 0.00 C ATOM 0 H ALA A 29 3.843 -2.870 -7.487 1.00 0.00 H new ATOM 0 HA ALA A 29 6.546 -3.153 -8.349 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.534 -2.381 -10.482 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.492 -3.593 -9.698 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.071 -1.866 -9.608 1.00 0.00 H new ATOM 478 N LYS A 30 5.464 -0.132 -7.758 1.00 0.00 N ATOM 479 CA LYS A 30 5.836 1.249 -7.466 1.00 0.00 C ATOM 480 C LYS A 30 7.103 1.402 -6.648 1.00 0.00 C ATOM 481 O LYS A 30 8.129 1.909 -7.117 1.00 0.00 O ATOM 482 CB LYS A 30 4.666 1.920 -6.674 1.00 0.00 C ATOM 483 CG LYS A 30 4.300 3.353 -7.124 1.00 0.00 C ATOM 484 CD LYS A 30 4.699 3.735 -8.551 1.00 0.00 C ATOM 485 CE LYS A 30 5.269 5.160 -8.562 1.00 0.00 C ATOM 486 NZ LYS A 30 4.628 5.933 -9.641 1.00 0.00 N ATOM 0 H LYS A 30 4.474 -0.321 -7.599 1.00 0.00 H new ATOM 0 HA LYS A 30 6.026 1.723 -8.429 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.780 1.291 -6.765 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.932 1.946 -5.617 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.222 3.479 -7.024 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.768 4.058 -6.437 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.440 3.033 -8.932 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.833 3.674 -9.210 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.093 5.642 -7.600 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.348 5.131 -8.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.275 5.999 -10.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.751 5.457 -9.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.405 6.889 -9.298 1.00 0.00 H new ATOM 500 N CYS A 31 7.009 1.049 -5.376 1.00 0.00 N ATOM 501 CA CYS A 31 8.093 1.300 -4.430 1.00 0.00 C ATOM 502 C CYS A 31 9.352 0.581 -4.862 1.00 0.00 C ATOM 503 O CYS A 31 10.459 1.132 -4.812 1.00 0.00 O ATOM 504 CB CYS A 31 7.614 0.929 -3.010 1.00 0.00 C ATOM 505 SG CYS A 31 6.175 1.925 -2.552 1.00 0.00 S ATOM 0 H CYS A 31 6.194 0.587 -4.971 1.00 0.00 H new ATOM 0 HA CYS A 31 8.356 2.358 -4.414 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.359 -0.130 -2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.419 1.090 -2.293 1.00 0.00 H new ATOM 510 N LEU A 32 9.188 -0.633 -5.352 1.00 0.00 N ATOM 511 CA LEU A 32 10.337 -1.423 -5.802 1.00 0.00 C ATOM 512 C LEU A 32 11.095 -0.672 -6.883 1.00 0.00 C ATOM 513 O LEU A 32 12.331 -0.653 -6.932 1.00 0.00 O ATOM 514 CB LEU A 32 9.874 -2.828 -6.275 1.00 0.00 C ATOM 515 CG LEU A 32 10.925 -3.967 -6.359 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.328 -5.295 -6.852 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.084 -3.551 -7.277 1.00 0.00 C ATOM 0 H LEU A 32 8.285 -1.097 -5.451 1.00 0.00 H new ATOM 0 HA LEU A 32 11.023 -1.575 -4.968 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.081 -3.158 -5.604 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.429 -2.715 -7.264 1.00 0.00 H new ATOM 0 HG LEU A 32 11.290 -4.132 -5.345 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.110 -6.053 -6.890 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.543 -5.617 -6.168 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.907 -5.157 -7.848 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.815 -4.358 -7.328 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.701 -3.345 -8.276 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.560 -2.655 -6.879 1.00 0.00 H new ATOM 529 N LYS A 33 10.343 0.014 -7.723 1.00 0.00 N ATOM 530 CA LYS A 33 10.914 0.681 -8.894 1.00 0.00 C ATOM 531 C LYS A 33 11.725 1.896 -8.490 1.00 0.00 C ATOM 532 O LYS A 33 12.723 2.260 -9.124 1.00 0.00 O ATOM 533 CB LYS A 33 9.793 1.083 -9.891 1.00 0.00 C ATOM 534 CG LYS A 33 9.219 -0.108 -10.699 1.00 0.00 C ATOM 535 CD LYS A 33 8.960 0.193 -12.180 1.00 0.00 C ATOM 536 CE LYS A 33 10.302 0.287 -12.918 1.00 0.00 C ATOM 537 NZ LYS A 33 10.629 -1.021 -13.514 1.00 0.00 N ATOM 0 H LYS A 33 9.334 0.128 -7.622 1.00 0.00 H new ATOM 0 HA LYS A 33 11.585 -0.022 -9.388 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.983 1.560 -9.339 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.186 1.825 -10.585 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.912 -0.946 -10.628 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.284 -0.427 -10.237 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.343 -0.591 -12.620 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.409 1.128 -12.282 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.249 1.049 -13.695 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.088 0.590 -12.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.539 -0.957 -14.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.696 -1.738 -12.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.883 -1.293 -14.186 1.00 0.00 H new ATOM 551 N ASN A 34 11.316 2.519 -7.403 1.00 0.00 N ATOM 552 CA ASN A 34 11.925 3.762 -6.942 1.00 0.00 C ATOM 553 C ASN A 34 12.672 3.584 -5.640 1.00 0.00 C ATOM 554 O ASN A 34 13.159 4.574 -5.055 1.00 0.00 O ATOM 555 CB ASN A 34 10.809 4.841 -6.779 1.00 0.00 C ATOM 556 CG ASN A 34 10.448 5.676 -8.013 1.00 0.00 C ATOM 557 OD1 ASN A 34 10.985 6.746 -8.259 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.514 5.238 -8.814 1.00 0.00 N ATOM 0 H ASN A 34 10.555 2.184 -6.812 1.00 0.00 H new ATOM 0 HA ASN A 34 12.655 4.081 -7.686 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.904 4.340 -6.435 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.115 5.525 -5.987 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.243 5.787 -9.630 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.055 4.347 -8.624 1.00 0.00 H new ATOM 565 N ASN A 35 12.788 2.365 -5.152 1.00 0.00 N ATOM 566 CA ASN A 35 13.342 2.127 -3.817 1.00 0.00 C ATOM 567 C ASN A 35 12.639 2.988 -2.792 1.00 0.00 C ATOM 568 O ASN A 35 13.092 4.078 -2.416 1.00 0.00 O ATOM 569 CB ASN A 35 14.871 2.418 -3.845 1.00 0.00 C ATOM 570 CG ASN A 35 15.572 2.830 -2.546 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.039 2.477 -1.411 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.596 3.497 -2.542 1.00 0.00 N flip ATOM 0 H ASN A 35 12.509 1.520 -5.652 1.00 0.00 H new ATOM 0 HA ASN A 35 13.185 1.087 -3.532 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.370 1.524 -4.219 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.042 3.208 -4.576 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.024 3.780 -3.424 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.023 3.771 -1.657 1.00 0.00 H new ATOM 579 N TRP A 36 11.491 2.524 -2.339 1.00 0.00 N ATOM 580 CA TRP A 36 10.645 3.262 -1.401 1.00 0.00 C ATOM 581 C TRP A 36 10.289 2.393 -0.217 1.00 0.00 C ATOM 582 O TRP A 36 10.564 1.180 -0.192 1.00 0.00 O ATOM 583 CB TRP A 36 9.356 3.702 -2.154 1.00 0.00 C ATOM 584 CG TRP A 36 9.530 4.895 -3.100 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.588 5.826 -3.062 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.716 5.290 -4.141 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.444 6.815 -4.054 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.275 6.462 -4.709 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.541 4.713 -4.688 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.633 7.095 -5.796 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.957 5.325 -5.798 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.479 6.513 -6.329 1.00 0.00 C ATOM 0 H TRP A 36 11.110 1.617 -2.609 1.00 0.00 H new ATOM 0 HA TRP A 36 11.178 4.136 -1.026 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.982 2.854 -2.728 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.591 3.950 -1.418 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.407 5.786 -2.359 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.057 7.607 -4.246 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.109 3.822 -4.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.027 8.012 -6.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.088 4.876 -6.256 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.982 6.986 -7.163 1.00 0.00 H new ATOM 603 N GLU A 37 9.644 2.978 0.775 1.00 0.00 N ATOM 604 CA GLU A 37 9.300 2.256 1.999 1.00 0.00 C ATOM 605 C GLU A 37 7.821 1.945 2.034 1.00 0.00 C ATOM 606 O GLU A 37 7.068 2.453 2.873 1.00 0.00 O ATOM 607 CB GLU A 37 9.736 3.110 3.222 1.00 0.00 C ATOM 608 CG GLU A 37 9.716 2.415 4.623 1.00 0.00 C ATOM 609 CD GLU A 37 10.397 3.116 5.800 1.00 0.00 C ATOM 610 OE1 GLU A 37 11.498 3.637 5.509 1.00 0.00 O ATOM 611 OE2 GLU A 37 9.909 3.159 6.922 1.00 0.00 O ATOM 0 H GLU A 37 9.345 3.953 0.763 1.00 0.00 H new ATOM 0 HA GLU A 37 9.827 1.302 2.030 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.748 3.471 3.038 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.089 3.986 3.270 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.674 2.249 4.895 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.176 1.433 4.512 1.00 0.00 H new ATOM 618 N CYS A 38 7.385 1.130 1.093 1.00 0.00 N ATOM 619 CA CYS A 38 6.009 0.648 1.043 1.00 0.00 C ATOM 620 C CYS A 38 5.516 0.200 2.400 1.00 0.00 C ATOM 621 O CYS A 38 5.761 -0.923 2.858 1.00 0.00 O ATOM 622 CB CYS A 38 5.917 -0.488 0.005 1.00 0.00 C ATOM 623 SG CYS A 38 4.182 -0.772 -0.419 1.00 0.00 S ATOM 0 H CYS A 38 7.973 0.780 0.337 1.00 0.00 H new ATOM 0 HA CYS A 38 5.358 1.469 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.483 -0.226 -0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.359 -1.400 0.407 1.00 0.00 H new ATOM 628 N ARG A 39 4.794 1.083 3.063 1.00 0.00 N ATOM 629 CA ARG A 39 4.102 0.756 4.306 1.00 0.00 C ATOM 630 C ARG A 39 2.603 0.928 4.208 1.00 0.00 C ATOM 631 O ARG A 39 2.057 2.012 4.447 1.00 0.00 O ATOM 632 CB ARG A 39 4.685 1.653 5.436 1.00 0.00 C ATOM 633 CG ARG A 39 4.375 1.162 6.875 1.00 0.00 C ATOM 634 CD ARG A 39 5.639 1.026 7.734 1.00 0.00 C ATOM 635 NE ARG A 39 5.289 1.325 9.146 1.00 0.00 N ATOM 636 CZ ARG A 39 5.475 2.485 9.762 1.00 0.00 C ATOM 637 NH1 ARG A 39 5.989 3.539 9.201 1.00 0.00 N ATOM 638 NH2 ARG A 39 5.121 2.565 10.996 1.00 0.00 N ATOM 0 H ARG A 39 4.667 2.049 2.759 1.00 0.00 H new ATOM 0 HA ARG A 39 4.267 -0.299 4.525 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.766 1.714 5.312 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.293 2.663 5.319 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.688 1.860 7.353 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.868 0.198 6.825 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.046 0.018 7.651 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.410 1.711 7.383 1.00 0.00 H new ATOM 0 HE ARG A 39 4.868 0.572 9.690 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.279 3.506 8.224 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.102 4.399 9.738 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.715 1.755 11.464 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.247 3.439 11.507 1.00 0.00 H new ATOM 652 N TYR A 40 1.910 -0.159 3.909 1.00 0.00 N ATOM 653 CA TYR A 40 0.451 -0.173 3.967 1.00 0.00 C ATOM 654 C TYR A 40 -0.014 -0.799 5.267 1.00 0.00 C ATOM 655 O TYR A 40 -0.815 -1.741 5.312 1.00 0.00 O ATOM 656 CB TYR A 40 -0.222 -0.944 2.795 1.00 0.00 C ATOM 657 CG TYR A 40 0.444 -2.176 2.165 1.00 0.00 C ATOM 658 CD1 TYR A 40 1.574 -2.068 1.345 1.00 0.00 C ATOM 659 CD2 TYR A 40 -0.315 -3.360 2.121 1.00 0.00 C ATOM 660 CE1 TYR A 40 1.940 -3.121 0.506 1.00 0.00 C ATOM 661 CE2 TYR A 40 0.058 -4.412 1.277 1.00 0.00 C ATOM 662 CZ TYR A 40 1.072 -4.208 0.337 1.00 0.00 C ATOM 663 OH TYR A 40 1.212 -5.048 -0.727 1.00 0.00 O ATOM 0 H TYR A 40 2.330 -1.044 3.624 1.00 0.00 H new ATOM 0 HA TYR A 40 0.149 0.872 3.892 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -1.206 -1.258 3.144 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.384 -0.225 1.992 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.166 -1.165 1.362 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -1.192 -3.458 2.743 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.888 -3.098 -0.011 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -0.432 -5.371 1.351 1.00 0.00 H new ATOM 0 HH TYR A 40 1.980 -4.767 -1.267 1.00 0.00 H new ATOM 673 N SER A 41 0.472 -0.249 6.368 1.00 0.00 N ATOM 674 CA SER A 41 0.012 -0.599 7.709 1.00 0.00 C ATOM 675 C SER A 41 0.253 0.546 8.666 1.00 0.00 C ATOM 676 O SER A 41 1.247 0.592 9.391 1.00 0.00 O ATOM 677 CB SER A 41 0.678 -1.907 8.204 1.00 0.00 C ATOM 678 OG SER A 41 0.599 -2.070 9.625 1.00 0.00 O ATOM 0 H SER A 41 1.205 0.461 6.359 1.00 0.00 H new ATOM 0 HA SER A 41 -1.062 -0.780 7.668 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.200 -2.758 7.719 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.725 -1.913 7.900 1.00 0.00 H new ATOM 0 HG SER A 41 1.032 -2.910 9.882 1.00 0.00 H new ATOM 684 N PRO A 42 -0.662 1.499 8.675 1.00 0.00 N ATOM 685 CA PRO A 42 -0.627 2.790 9.492 1.00 0.00 C ATOM 686 C PRO A 42 -0.148 2.647 10.918 1.00 0.00 C ATOM 687 O PRO A 42 1.017 2.930 11.239 1.00 0.00 O ATOM 688 CB PRO A 42 -2.063 3.301 9.512 1.00 0.00 C ATOM 689 CG PRO A 42 -2.519 2.912 8.096 1.00 0.00 C ATOM 690 CD PRO A 42 -1.917 1.519 7.886 1.00 0.00 C ATOM 0 HA PRO A 42 0.093 3.461 9.023 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.662 2.823 10.287 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.118 4.376 9.685 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -3.606 2.894 8.017 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.157 3.620 7.351 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.603 0.742 8.222 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.718 1.334 6.830 1.00 0.00 H new ATOM 698 N LYS A 43 -1.031 2.235 11.807 1.00 0.00 N ATOM 699 CA LYS A 43 -0.739 2.220 13.238 1.00 0.00 C ATOM 700 C LYS A 43 -1.578 1.189 13.955 1.00 0.00 C ATOM 701 O LYS A 43 -1.899 0.086 13.413 1.00 0.00 O ATOM 702 CB LYS A 43 -0.980 3.638 13.828 1.00 0.00 C ATOM 703 CG LYS A 43 -0.174 3.913 15.122 1.00 0.00 C ATOM 704 CD LYS A 43 1.185 4.586 14.903 1.00 0.00 C ATOM 705 CE LYS A 43 1.604 5.312 16.188 1.00 0.00 C ATOM 706 NZ LYS A 43 2.403 4.401 17.027 1.00 0.00 N ATOM 707 OXT LYS A 43 -1.943 1.491 15.134 1.00 0.00 O ATOM 0 H LYS A 43 -1.965 1.903 11.567 1.00 0.00 H new ATOM 0 HA LYS A 43 0.306 1.945 13.382 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.716 4.384 13.079 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.043 3.760 14.038 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.773 4.543 15.780 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.016 2.968 15.642 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.933 3.841 14.632 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.125 5.293 14.075 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.184 6.202 15.943 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.722 5.647 16.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.688 4.892 17.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.834 3.565 17.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.251 4.103 16.505 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.244 0.811 -3.748 1.00 0.00 CD HETATM 723 CD CD A 45 4.018 0.806 -2.274 1.00 0.00 CD