USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 158:sc= -0.179 (180deg=-1.46!) USER MOD Single : A 1 MET N :NH3+ -165:sc= 0 (180deg=-0.198) 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 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -146:sc= -0.247 (180deg=-1.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= -5.81! (180deg=-6.27!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc=-0.00056 (180deg=-0.0512) 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 : amide:sc= -1.03 X(o=-1,f=-0.85) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.87 F(o=-2.1!,f=-0.87) USER MOD Single : A 40 TYR OH : rot -72:sc= -1.66! USER MOD Single : A 41 SER OG : rot -151:sc= -1.29! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -28.892 5.950 3.104 1.00 0.00 N ATOM 2 CA MET A 1 -27.596 5.692 3.726 1.00 0.00 C ATOM 3 C MET A 1 -26.565 5.313 2.690 1.00 0.00 C ATOM 4 O MET A 1 -26.722 4.339 1.942 1.00 0.00 O ATOM 5 CB MET A 1 -27.739 4.577 4.798 1.00 0.00 C ATOM 6 CG MET A 1 -28.596 4.928 6.034 1.00 0.00 C ATOM 7 SD MET A 1 -29.256 3.420 6.763 1.00 0.00 S ATOM 8 CE MET A 1 -27.759 2.425 6.717 1.00 0.00 C ATOM 0 H1 MET A 1 -29.508 6.446 3.779 1.00 0.00 H new ATOM 0 H2 MET A 1 -28.760 6.540 2.258 1.00 0.00 H new ATOM 0 H3 MET A 1 -29.332 5.048 2.832 1.00 0.00 H new ATOM 0 HA MET A 1 -27.254 6.605 4.212 1.00 0.00 H new ATOM 0 HB2 MET A 1 -28.169 3.696 4.321 1.00 0.00 H new ATOM 0 HB3 MET A 1 -26.742 4.300 5.140 1.00 0.00 H new ATOM 0 HG2 MET A 1 -27.992 5.464 6.767 1.00 0.00 H new ATOM 0 HG3 MET A 1 -29.412 5.592 5.746 1.00 0.00 H new ATOM 0 HE1 MET A 1 -27.832 1.623 7.452 1.00 0.00 H new ATOM 0 HE2 MET A 1 -27.638 1.996 5.722 1.00 0.00 H new ATOM 0 HE3 MET A 1 -26.898 3.052 6.949 1.00 0.00 H new ATOM 20 N LYS A 2 -25.497 6.086 2.614 1.00 0.00 N ATOM 21 CA LYS A 2 -24.404 5.804 1.688 1.00 0.00 C ATOM 22 C LYS A 2 -23.178 5.328 2.432 1.00 0.00 C ATOM 23 O LYS A 2 -22.451 4.430 1.987 1.00 0.00 O ATOM 24 CB LYS A 2 -24.089 7.075 0.852 1.00 0.00 C ATOM 25 CG LYS A 2 -25.025 7.267 -0.368 1.00 0.00 C ATOM 26 CD LYS A 2 -24.995 6.130 -1.393 1.00 0.00 C ATOM 27 CE LYS A 2 -26.392 5.968 -2.008 1.00 0.00 C ATOM 28 NZ LYS A 2 -26.965 4.676 -1.592 1.00 0.00 N ATOM 0 H LYS A 2 -25.359 6.920 3.184 1.00 0.00 H new ATOM 0 HA LYS A 2 -24.709 5.005 1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -24.163 7.951 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -23.058 7.023 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -26.047 7.384 -0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -24.756 8.196 -0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -24.264 6.346 -2.172 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -24.685 5.201 -0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -27.039 6.785 -1.688 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -26.330 6.017 -3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -27.912 4.566 -2.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -26.351 3.903 -1.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -27.038 4.646 -0.555 1.00 0.00 H new ATOM 42 N LEU A 3 -22.936 5.913 3.590 1.00 0.00 N ATOM 43 CA LEU A 3 -21.789 5.553 4.420 1.00 0.00 C ATOM 44 C LEU A 3 -21.984 4.197 5.057 1.00 0.00 C ATOM 45 O LEU A 3 -22.768 4.030 6.001 1.00 0.00 O ATOM 46 CB LEU A 3 -21.537 6.644 5.500 1.00 0.00 C ATOM 47 CG LEU A 3 -20.070 7.082 5.764 1.00 0.00 C ATOM 48 CD1 LEU A 3 -20.041 8.515 6.314 1.00 0.00 C ATOM 49 CD2 LEU A 3 -19.331 6.134 6.722 1.00 0.00 C ATOM 0 H LEU A 3 -23.522 6.648 3.985 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.909 5.494 3.779 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -22.105 7.531 5.218 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -21.953 6.285 6.441 1.00 0.00 H new ATOM 0 HG LEU A 3 -19.547 7.041 4.809 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.009 8.814 6.496 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.492 9.192 5.589 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -20.601 8.558 7.248 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.311 6.489 6.870 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.849 6.109 7.681 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.308 5.131 6.296 1.00 0.00 H new ATOM 61 N LEU A 4 -21.270 3.207 4.555 1.00 0.00 N ATOM 62 CA LEU A 4 -21.274 1.873 5.149 1.00 0.00 C ATOM 63 C LEU A 4 -20.025 1.111 4.772 1.00 0.00 C ATOM 64 O LEU A 4 -19.631 1.050 3.598 1.00 0.00 O ATOM 65 CB LEU A 4 -22.554 1.093 4.730 1.00 0.00 C ATOM 66 CG LEU A 4 -23.415 0.448 5.850 1.00 0.00 C ATOM 67 CD1 LEU A 4 -24.877 0.333 5.396 1.00 0.00 C ATOM 68 CD2 LEU A 4 -22.890 -0.935 6.273 1.00 0.00 C ATOM 0 H LEU A 4 -20.674 3.298 3.732 1.00 0.00 H new ATOM 0 HA LEU A 4 -21.282 1.981 6.234 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -23.193 1.776 4.170 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -22.253 0.302 4.043 1.00 0.00 H new ATOM 0 HG LEU A 4 -23.349 1.102 6.719 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -25.470 -0.121 6.190 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -25.268 1.326 5.173 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -24.933 -0.288 4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -23.527 -1.342 7.058 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -22.899 -1.606 5.414 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -21.871 -0.838 6.647 1.00 0.00 H new ATOM 80 N SER A 5 -19.363 0.536 5.760 1.00 0.00 N ATOM 81 CA SER A 5 -18.066 -0.102 5.549 1.00 0.00 C ATOM 82 C SER A 5 -17.013 0.921 5.193 1.00 0.00 C ATOM 83 O SER A 5 -17.300 1.970 4.601 1.00 0.00 O ATOM 84 CB SER A 5 -18.173 -1.211 4.472 1.00 0.00 C ATOM 85 OG SER A 5 -19.343 -2.023 4.624 1.00 0.00 O ATOM 0 H SER A 5 -19.700 0.495 6.722 1.00 0.00 H new ATOM 0 HA SER A 5 -17.758 -0.574 6.482 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.182 -0.751 3.484 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.288 -1.845 4.521 1.00 0.00 H new ATOM 0 HG SER A 5 -19.362 -2.704 3.920 1.00 0.00 H new ATOM 91 N SER A 6 -15.778 0.649 5.571 1.00 0.00 N ATOM 92 CA SER A 6 -14.695 1.617 5.422 1.00 0.00 C ATOM 93 C SER A 6 -13.353 0.962 5.655 1.00 0.00 C ATOM 94 O SER A 6 -12.892 0.812 6.795 1.00 0.00 O ATOM 95 CB SER A 6 -14.910 2.832 6.358 1.00 0.00 C ATOM 96 OG SER A 6 -14.460 4.067 5.788 1.00 0.00 O ATOM 0 H SER A 6 -15.494 -0.238 5.986 1.00 0.00 H new ATOM 0 HA SER A 6 -14.704 1.988 4.397 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.970 2.915 6.599 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.383 2.658 7.296 1.00 0.00 H new ATOM 0 HG SER A 6 -14.622 4.798 6.421 1.00 0.00 H new ATOM 102 N ILE A 7 -12.691 0.586 4.577 1.00 0.00 N ATOM 103 CA ILE A 7 -11.387 -0.066 4.654 1.00 0.00 C ATOM 104 C ILE A 7 -10.933 -0.535 3.293 1.00 0.00 C ATOM 105 O ILE A 7 -11.141 -1.706 2.919 1.00 0.00 O ATOM 106 CB ILE A 7 -11.380 -1.261 5.701 1.00 0.00 C ATOM 107 CG1 ILE A 7 -10.208 -2.277 5.512 1.00 0.00 C ATOM 108 CG2 ILE A 7 -12.716 -2.067 5.740 1.00 0.00 C ATOM 109 CD1 ILE A 7 -9.466 -2.691 6.800 1.00 0.00 C ATOM 0 H ILE A 7 -13.035 0.721 3.626 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.676 0.679 5.011 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.242 -0.741 6.649 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.603 -3.175 5.038 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.484 -1.844 4.821 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.637 -2.866 6.477 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -13.535 -1.401 6.013 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -12.910 -2.497 4.758 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.674 -3.397 6.552 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.032 -1.808 7.269 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.168 -3.160 7.489 1.00 0.00 H new ATOM 121 N GLU A 8 -10.324 0.336 2.513 1.00 0.00 N ATOM 122 CA GLU A 8 -9.691 -0.059 1.258 1.00 0.00 C ATOM 123 C GLU A 8 -8.180 0.008 1.378 1.00 0.00 C ATOM 124 O GLU A 8 -7.546 1.061 1.243 1.00 0.00 O ATOM 125 CB GLU A 8 -10.222 0.851 0.118 1.00 0.00 C ATOM 126 CG GLU A 8 -11.712 0.660 -0.320 1.00 0.00 C ATOM 127 CD GLU A 8 -11.994 0.230 -1.762 1.00 0.00 C ATOM 128 OE1 GLU A 8 -11.226 0.303 -2.584 1.00 0.00 O ATOM 129 OE2 GLU A 8 -13.255 -0.246 -1.958 1.00 0.00 O ATOM 0 H GLU A 8 -10.251 1.331 2.724 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.944 -1.093 1.024 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.092 1.888 0.427 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.591 0.697 -0.757 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.161 -0.081 0.342 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.233 1.601 -0.145 1.00 0.00 H new ATOM 136 N GLN A 9 -7.592 -1.139 1.671 1.00 0.00 N ATOM 137 CA GLN A 9 -6.149 -1.259 1.844 1.00 0.00 C ATOM 138 C GLN A 9 -5.392 -0.609 0.710 1.00 0.00 C ATOM 139 O GLN A 9 -5.820 -0.606 -0.451 1.00 0.00 O ATOM 140 CB GLN A 9 -5.787 -2.759 1.946 1.00 0.00 C ATOM 141 CG GLN A 9 -4.729 -3.137 3.034 1.00 0.00 C ATOM 142 CD GLN A 9 -4.505 -4.614 3.378 1.00 0.00 C ATOM 143 OE1 GLN A 9 -4.992 -5.111 4.381 1.00 0.00 O ATOM 144 NE2 GLN A 9 -3.772 -5.364 2.594 1.00 0.00 N ATOM 0 H GLN A 9 -8.099 -2.015 1.796 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.860 -0.739 2.757 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.700 -3.320 2.145 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.415 -3.089 0.976 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.771 -2.725 2.717 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.008 -2.624 3.955 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.356 -4.967 1.751 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.617 -6.345 2.826 1.00 0.00 H new ATOM 153 N ALA A 10 -4.230 -0.066 1.028 1.00 0.00 N ATOM 154 CA ALA A 10 -3.291 0.444 0.026 1.00 0.00 C ATOM 155 C ALA A 10 -2.094 1.074 0.704 1.00 0.00 C ATOM 156 O ALA A 10 -2.240 1.691 1.784 1.00 0.00 O ATOM 157 CB ALA A 10 -4.031 1.439 -0.882 1.00 0.00 C ATOM 0 H ALA A 10 -3.904 0.037 1.989 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.913 -0.371 -0.591 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.343 1.827 -1.633 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.861 0.933 -1.376 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.415 2.264 -0.281 1.00 0.00 H new ATOM 163 N CYS A 11 -0.907 0.940 0.154 1.00 0.00 N ATOM 164 CA CYS A 11 0.318 1.347 0.836 1.00 0.00 C ATOM 165 C CYS A 11 0.404 2.851 0.963 1.00 0.00 C ATOM 166 O CYS A 11 -0.424 3.611 0.444 1.00 0.00 O ATOM 167 CB CYS A 11 1.512 0.748 0.064 1.00 0.00 C ATOM 168 SG CYS A 11 1.823 1.672 -1.453 1.00 0.00 S ATOM 0 H CYS A 11 -0.756 0.548 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 11 0.328 0.968 1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.402 0.763 0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.309 -0.296 -0.176 1.00 0.00 H new ATOM 173 N ASP A 12 1.434 3.319 1.650 1.00 0.00 N ATOM 174 CA ASP A 12 1.621 4.737 1.951 1.00 0.00 C ATOM 175 C ASP A 12 1.979 5.548 0.726 1.00 0.00 C ATOM 176 O ASP A 12 1.605 6.723 0.596 1.00 0.00 O ATOM 177 CB ASP A 12 2.700 4.911 3.059 1.00 0.00 C ATOM 178 CG ASP A 12 3.560 6.181 2.996 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.663 6.028 2.198 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.301 7.132 3.536 1.00 0.00 O ATOM 0 H ASP A 12 2.174 2.722 2.020 1.00 0.00 H new ATOM 0 HA ASP A 12 0.667 5.120 2.313 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.199 4.888 4.027 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.365 4.048 3.023 1.00 0.00 H new ATOM 185 N ILE A 13 2.751 4.965 -0.169 1.00 0.00 N ATOM 186 CA ILE A 13 3.307 5.689 -1.309 1.00 0.00 C ATOM 187 C ILE A 13 2.259 6.006 -2.349 1.00 0.00 C ATOM 188 O ILE A 13 2.397 6.946 -3.142 1.00 0.00 O ATOM 189 CB ILE A 13 4.510 4.884 -1.955 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.875 5.092 -1.227 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.709 5.211 -3.466 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.228 6.566 -0.949 1.00 0.00 C ATOM 0 H ILE A 13 3.014 3.980 -0.133 1.00 0.00 H new ATOM 0 HA ILE A 13 3.685 6.639 -0.931 1.00 0.00 H new ATOM 0 HB ILE A 13 4.212 3.842 -1.838 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.855 4.551 -0.281 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.667 4.649 -1.831 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.546 4.632 -3.856 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.803 4.956 -4.016 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.917 6.274 -3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.191 6.620 -0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.284 7.111 -1.891 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.459 7.011 -0.317 1.00 0.00 H new ATOM 204 N CYS A 14 1.238 5.173 -2.424 1.00 0.00 N ATOM 205 CA CYS A 14 0.132 5.377 -3.352 1.00 0.00 C ATOM 206 C CYS A 14 -0.821 6.426 -2.821 1.00 0.00 C ATOM 207 O CYS A 14 -1.421 7.203 -3.574 1.00 0.00 O ATOM 208 CB CYS A 14 -0.537 4.016 -3.637 1.00 0.00 C ATOM 209 SG CYS A 14 0.450 3.087 -4.849 1.00 0.00 S ATOM 0 H CYS A 14 1.148 4.337 -1.847 1.00 0.00 H new ATOM 0 HA CYS A 14 0.493 5.767 -4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.628 3.444 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.547 4.169 -4.017 1.00 0.00 H new ATOM 214 N ARG A 15 -0.994 6.461 -1.513 1.00 0.00 N ATOM 215 CA ARG A 15 -1.757 7.542 -0.878 1.00 0.00 C ATOM 216 C ARG A 15 -1.232 8.901 -1.281 1.00 0.00 C ATOM 217 O ARG A 15 -1.904 9.703 -1.956 1.00 0.00 O ATOM 218 CB ARG A 15 -1.749 7.328 0.660 1.00 0.00 C ATOM 219 CG ARG A 15 -0.659 8.048 1.496 1.00 0.00 C ATOM 220 CD ARG A 15 -0.300 7.259 2.768 1.00 0.00 C ATOM 221 NE ARG A 15 0.291 8.181 3.769 1.00 0.00 N ATOM 222 CZ ARG A 15 0.039 8.170 5.072 1.00 0.00 C ATOM 223 NH1 ARG A 15 -0.778 7.343 5.653 1.00 0.00 N ATOM 224 NH2 ARG A 15 0.648 9.036 5.802 1.00 0.00 N ATOM 0 H ARG A 15 -0.624 5.764 -0.866 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.791 7.513 -1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.721 7.637 1.044 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.658 6.258 0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.235 8.183 0.888 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.010 9.042 1.772 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.191 6.783 3.177 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.406 6.463 2.529 1.00 0.00 H new ATOM 0 HE ARG A 15 0.947 8.883 3.427 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.274 6.644 5.101 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.923 7.393 6.661 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.296 9.697 5.375 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.483 9.061 6.808 1.00 0.00 H new ATOM 238 N LEU A 16 0.012 9.183 -0.948 1.00 0.00 N ATOM 239 CA LEU A 16 0.611 10.510 -1.049 1.00 0.00 C ATOM 240 C LEU A 16 0.806 10.889 -2.499 1.00 0.00 C ATOM 241 O LEU A 16 0.543 12.013 -2.942 1.00 0.00 O ATOM 242 CB LEU A 16 1.968 10.551 -0.284 1.00 0.00 C ATOM 243 CG LEU A 16 1.935 10.607 1.267 1.00 0.00 C ATOM 244 CD1 LEU A 16 0.486 10.696 1.763 1.00 0.00 C ATOM 245 CD2 LEU A 16 2.645 9.407 1.914 1.00 0.00 C ATOM 0 H LEU A 16 0.657 8.479 -0.589 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.064 11.234 -0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.540 9.669 -0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.523 11.420 -0.637 1.00 0.00 H new ATOM 0 HG LEU A 16 2.479 11.502 1.568 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.476 10.735 2.852 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.019 11.596 1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.068 9.820 1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.593 9.495 2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.157 8.484 1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.689 9.390 1.601 1.00 0.00 H new ATOM 257 N LYS A 17 1.275 9.922 -3.270 1.00 0.00 N ATOM 258 CA LYS A 17 1.624 10.141 -4.673 1.00 0.00 C ATOM 259 C LYS A 17 0.397 10.225 -5.556 1.00 0.00 C ATOM 260 O LYS A 17 0.413 10.807 -6.648 1.00 0.00 O ATOM 261 CB LYS A 17 2.557 8.991 -5.140 1.00 0.00 C ATOM 262 CG LYS A 17 3.888 9.414 -5.806 1.00 0.00 C ATOM 263 CD LYS A 17 4.852 10.221 -4.934 1.00 0.00 C ATOM 264 CE LYS A 17 6.236 10.242 -5.601 1.00 0.00 C ATOM 265 NZ LYS A 17 7.287 10.141 -4.575 1.00 0.00 N ATOM 0 H LYS A 17 1.426 8.966 -2.948 1.00 0.00 H new ATOM 0 HA LYS A 17 2.138 11.098 -4.760 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.790 8.368 -4.277 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.005 8.368 -5.844 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.403 8.515 -6.145 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.655 10.002 -6.694 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.481 11.238 -4.805 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.920 9.779 -3.940 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.323 9.415 -6.306 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.360 11.162 -6.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.221 10.156 -5.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.210 10.944 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.173 9.252 -4.048 1.00 0.00 H new ATOM 279 N LYS A 18 -0.693 9.658 -5.079 1.00 0.00 N ATOM 280 CA LYS A 18 -1.899 9.502 -5.886 1.00 0.00 C ATOM 281 C LYS A 18 -1.588 8.653 -7.112 1.00 0.00 C ATOM 282 O LYS A 18 -1.473 9.089 -8.262 1.00 0.00 O ATOM 283 CB LYS A 18 -2.514 10.880 -6.249 1.00 0.00 C ATOM 284 CG LYS A 18 -3.025 11.648 -5.001 1.00 0.00 C ATOM 285 CD LYS A 18 -3.943 12.843 -5.262 1.00 0.00 C ATOM 286 CE LYS A 18 -4.727 13.171 -3.982 1.00 0.00 C ATOM 287 NZ LYS A 18 -5.622 12.045 -3.660 1.00 0.00 N ATOM 0 H LYS A 18 -0.774 9.293 -4.130 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.658 8.979 -5.305 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.766 11.484 -6.763 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.340 10.734 -6.945 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.556 10.943 -4.361 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.160 11.999 -4.439 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.355 13.706 -5.573 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.632 12.616 -6.076 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.039 13.352 -3.156 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.306 14.084 -4.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.497 12.409 -3.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.854 11.526 -4.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.148 11.405 -2.991 1.00 0.00 H new ATOM 301 N LEU A 19 -1.413 7.370 -6.837 1.00 0.00 N ATOM 302 CA LEU A 19 -0.967 6.373 -7.800 1.00 0.00 C ATOM 303 C LEU A 19 -1.926 5.196 -7.819 1.00 0.00 C ATOM 304 O LEU A 19 -2.856 5.086 -7.011 1.00 0.00 O ATOM 305 CB LEU A 19 0.464 5.874 -7.452 1.00 0.00 C ATOM 306 CG LEU A 19 1.737 6.541 -8.042 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.507 8.040 -8.273 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.969 6.340 -7.141 1.00 0.00 C ATOM 0 H LEU A 19 -1.582 6.981 -5.909 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.947 6.838 -8.786 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.558 5.923 -6.367 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.505 4.820 -7.728 1.00 0.00 H new ATOM 0 HG LEU A 19 1.935 6.052 -8.996 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.411 8.487 -8.686 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.682 8.178 -8.971 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.265 8.521 -7.325 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.834 6.824 -7.595 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.779 6.780 -6.162 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.167 5.274 -7.028 1.00 0.00 H new ATOM 320 N LYS A 20 -1.687 4.277 -8.736 1.00 0.00 N ATOM 321 CA LYS A 20 -2.381 2.991 -8.762 1.00 0.00 C ATOM 322 C LYS A 20 -1.636 1.975 -7.925 1.00 0.00 C ATOM 323 O LYS A 20 -0.392 1.981 -7.882 1.00 0.00 O ATOM 324 CB LYS A 20 -2.522 2.498 -10.229 1.00 0.00 C ATOM 325 CG LYS A 20 -3.858 2.910 -10.895 1.00 0.00 C ATOM 326 CD LYS A 20 -4.569 1.798 -11.671 1.00 0.00 C ATOM 327 CE LYS A 20 -5.042 0.717 -10.690 1.00 0.00 C ATOM 328 NZ LYS A 20 -6.313 0.144 -11.166 1.00 0.00 N ATOM 0 H LYS A 20 -1.007 4.396 -9.487 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.378 3.115 -8.338 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.695 2.894 -10.818 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.436 1.412 -10.248 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.532 3.280 -10.122 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.666 3.740 -11.575 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.419 2.206 -12.217 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.894 1.365 -12.409 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.288 -0.065 -10.603 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.173 1.145 -9.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.634 -0.589 -10.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.031 0.894 -11.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.173 -0.279 -12.106 1.00 0.00 H new ATOM 342 N CYS A 21 -2.351 1.097 -7.242 1.00 0.00 N ATOM 343 CA CYS A 21 -1.729 0.181 -6.285 1.00 0.00 C ATOM 344 C CYS A 21 -2.105 -1.259 -6.537 1.00 0.00 C ATOM 345 O CYS A 21 -2.951 -1.843 -5.838 1.00 0.00 O ATOM 346 CB CYS A 21 -2.100 0.632 -4.855 1.00 0.00 C ATOM 347 SG CYS A 21 -0.924 0.007 -3.619 1.00 0.00 S ATOM 0 H CYS A 21 -3.362 0.995 -7.328 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.647 0.224 -6.409 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.126 1.721 -4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.103 0.280 -4.612 1.00 0.00 H new ATOM 352 N SER A 22 -1.506 -1.876 -7.537 1.00 0.00 N ATOM 353 CA SER A 22 -1.553 -3.321 -7.739 1.00 0.00 C ATOM 354 C SER A 22 -1.339 -4.125 -6.469 1.00 0.00 C ATOM 355 O SER A 22 -1.572 -5.348 -6.459 1.00 0.00 O ATOM 356 CB SER A 22 -0.535 -3.738 -8.834 1.00 0.00 C ATOM 357 OG SER A 22 0.696 -3.011 -8.765 1.00 0.00 O ATOM 0 H SER A 22 -0.963 -1.384 -8.246 1.00 0.00 H new ATOM 0 HA SER A 22 -2.565 -3.555 -8.068 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.326 -4.804 -8.740 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.984 -3.587 -9.815 1.00 0.00 H new ATOM 0 HG SER A 22 1.297 -3.317 -9.476 1.00 0.00 H new ATOM 363 N LYS A 23 -0.871 -3.513 -5.402 1.00 0.00 N ATOM 364 CA LYS A 23 -0.808 -4.093 -4.059 1.00 0.00 C ATOM 365 C LYS A 23 0.494 -4.802 -3.775 1.00 0.00 C ATOM 366 O LYS A 23 1.122 -4.579 -2.728 1.00 0.00 O ATOM 367 CB LYS A 23 -2.011 -5.059 -3.826 1.00 0.00 C ATOM 368 CG LYS A 23 -3.373 -4.321 -3.792 1.00 0.00 C ATOM 369 CD LYS A 23 -4.345 -4.820 -2.719 1.00 0.00 C ATOM 370 CE LYS A 23 -5.134 -3.628 -2.161 1.00 0.00 C ATOM 371 NZ LYS A 23 -5.346 -3.822 -0.715 1.00 0.00 N ATOM 0 H LYS A 23 -0.508 -2.561 -5.438 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.866 -3.258 -3.360 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.028 -5.809 -4.617 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.867 -5.591 -2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.191 -3.258 -3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.849 -4.420 -4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.027 -5.557 -3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.798 -5.317 -1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.590 -2.701 -2.340 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.092 -3.539 -2.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.117 -3.203 -0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.598 -4.814 -0.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.473 -3.586 -0.201 1.00 0.00 H new ATOM 385 N GLU A 24 0.972 -5.626 -4.683 1.00 0.00 N ATOM 386 CA GLU A 24 2.028 -6.622 -4.492 1.00 0.00 C ATOM 387 C GLU A 24 2.954 -6.389 -3.309 1.00 0.00 C ATOM 388 O GLU A 24 3.414 -5.303 -2.943 1.00 0.00 O ATOM 389 CB GLU A 24 2.862 -6.753 -5.798 1.00 0.00 C ATOM 390 CG GLU A 24 3.132 -5.455 -6.626 1.00 0.00 C ATOM 391 CD GLU A 24 3.713 -5.587 -8.034 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.076 -5.576 -8.067 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.076 -5.686 -8.959 1.00 0.00 O ATOM 0 H GLU A 24 0.616 -5.625 -5.639 1.00 0.00 H new ATOM 0 HA GLU A 24 1.504 -7.548 -4.255 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.826 -7.190 -5.537 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.355 -7.465 -6.449 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.190 -4.913 -6.707 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.810 -4.829 -6.046 1.00 0.00 H new ATOM 400 N LYS A 25 3.343 -7.513 -2.702 1.00 0.00 N ATOM 401 CA LYS A 25 3.971 -7.542 -1.389 1.00 0.00 C ATOM 402 C LYS A 25 5.373 -8.101 -1.427 1.00 0.00 C ATOM 403 O LYS A 25 5.712 -8.971 -2.241 1.00 0.00 O ATOM 404 CB LYS A 25 3.086 -8.390 -0.423 1.00 0.00 C ATOM 405 CG LYS A 25 1.688 -7.785 -0.147 1.00 0.00 C ATOM 406 CD LYS A 25 0.894 -8.480 0.963 1.00 0.00 C ATOM 407 CE LYS A 25 -0.532 -8.768 0.476 1.00 0.00 C ATOM 408 NZ LYS A 25 -0.835 -10.198 0.661 1.00 0.00 N ATOM 0 H LYS A 25 3.227 -8.437 -3.118 1.00 0.00 H new ATOM 0 HA LYS A 25 4.051 -6.514 -1.035 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.961 -9.387 -0.844 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.612 -8.508 0.524 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.808 -6.734 0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.105 -7.819 -1.067 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.386 -9.410 1.248 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.865 -7.850 1.852 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.247 -8.159 1.030 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.630 -8.498 -0.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.802 -10.394 0.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.160 -10.769 0.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.757 -10.442 1.669 1.00 0.00 H new ATOM 422 N PRO A 26 6.208 -7.610 -0.532 1.00 0.00 N ATOM 423 CA PRO A 26 5.927 -6.494 0.482 1.00 0.00 C ATOM 424 C PRO A 26 5.666 -5.120 -0.102 1.00 0.00 C ATOM 425 O PRO A 26 4.795 -4.376 0.380 1.00 0.00 O ATOM 426 CB PRO A 26 7.168 -6.399 1.361 1.00 0.00 C ATOM 427 CG PRO A 26 8.263 -6.828 0.365 1.00 0.00 C ATOM 428 CD PRO A 26 7.616 -8.040 -0.321 1.00 0.00 C ATOM 0 HA PRO A 26 5.009 -6.762 1.004 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.328 -5.390 1.742 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.114 -7.061 2.225 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.501 -6.036 -0.345 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.192 -7.093 0.870 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.109 -8.278 -1.264 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.674 -8.932 0.303 1.00 0.00 H new ATOM 436 N LYS A 27 6.423 -4.724 -1.105 1.00 0.00 N ATOM 437 CA LYS A 27 6.237 -3.449 -1.795 1.00 0.00 C ATOM 438 C LYS A 27 5.637 -3.678 -3.161 1.00 0.00 C ATOM 439 O LYS A 27 5.978 -4.651 -3.855 1.00 0.00 O ATOM 440 CB LYS A 27 7.606 -2.715 -1.884 1.00 0.00 C ATOM 441 CG LYS A 27 8.666 -3.300 -0.915 1.00 0.00 C ATOM 442 CD LYS A 27 9.865 -2.387 -0.641 1.00 0.00 C ATOM 443 CE LYS A 27 9.654 -1.673 0.701 1.00 0.00 C ATOM 444 NZ LYS A 27 9.983 -2.595 1.802 1.00 0.00 N ATOM 0 H LYS A 27 7.195 -5.279 -1.473 1.00 0.00 H new ATOM 0 HA LYS A 27 5.543 -2.820 -1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.981 -2.777 -2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.461 -1.658 -1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.181 -3.532 0.033 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.031 -4.241 -1.325 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.785 -2.971 -0.616 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.973 -1.657 -1.443 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.283 -0.784 0.756 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.620 -1.338 0.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.089 -2.057 2.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.219 -3.292 1.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.874 -3.088 1.588 1.00 0.00 H new ATOM 458 N CYS A 28 4.709 -2.817 -3.548 1.00 0.00 N ATOM 459 CA CYS A 28 4.126 -2.898 -4.880 1.00 0.00 C ATOM 460 C CYS A 28 5.206 -2.856 -5.937 1.00 0.00 C ATOM 461 O CYS A 28 6.403 -2.715 -5.659 1.00 0.00 O ATOM 462 CB CYS A 28 3.083 -1.767 -5.096 1.00 0.00 C ATOM 463 SG CYS A 28 3.481 -0.144 -4.398 1.00 0.00 S ATOM 0 H CYS A 28 4.346 -2.062 -2.967 1.00 0.00 H new ATOM 0 HA CYS A 28 3.605 -3.851 -4.970 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.929 -1.647 -6.168 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.134 -2.095 -4.673 1.00 0.00 H new ATOM 468 N ALA A 29 4.786 -2.944 -7.187 1.00 0.00 N ATOM 469 CA ALA A 29 5.685 -2.724 -8.317 1.00 0.00 C ATOM 470 C ALA A 29 6.328 -1.354 -8.191 1.00 0.00 C ATOM 471 O ALA A 29 7.505 -1.124 -8.483 1.00 0.00 O ATOM 472 CB ALA A 29 4.848 -2.847 -9.599 1.00 0.00 C ATOM 0 H ALA A 29 3.826 -3.167 -7.450 1.00 0.00 H new ATOM 0 HA ALA A 29 6.491 -3.458 -8.341 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.487 -2.688 -10.467 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.406 -3.842 -9.651 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.056 -2.098 -9.590 1.00 0.00 H new ATOM 478 N LYS A 30 5.515 -0.393 -7.779 1.00 0.00 N ATOM 479 CA LYS A 30 5.934 0.990 -7.546 1.00 0.00 C ATOM 480 C LYS A 30 7.160 1.156 -6.667 1.00 0.00 C ATOM 481 O LYS A 30 8.217 1.627 -7.110 1.00 0.00 O ATOM 482 CB LYS A 30 4.749 1.761 -6.883 1.00 0.00 C ATOM 483 CG LYS A 30 4.460 3.151 -7.501 1.00 0.00 C ATOM 484 CD LYS A 30 4.912 3.328 -8.952 1.00 0.00 C ATOM 485 CE LYS A 30 4.779 4.787 -9.400 1.00 0.00 C ATOM 486 NZ LYS A 30 4.481 4.838 -10.843 1.00 0.00 N ATOM 0 H LYS A 30 4.525 -0.551 -7.592 1.00 0.00 H new ATOM 0 HA LYS A 30 6.209 1.386 -8.524 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.849 1.151 -6.957 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.963 1.887 -5.822 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.388 3.339 -7.446 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.948 3.911 -6.890 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.948 3.006 -9.055 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.314 2.689 -9.602 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.986 5.280 -8.837 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.702 5.328 -9.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.391 5.829 -11.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.252 4.384 -11.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.589 4.337 -11.031 1.00 0.00 H new ATOM 500 N CYS A 31 7.005 0.871 -5.382 1.00 0.00 N ATOM 501 CA CYS A 31 8.067 1.135 -4.410 1.00 0.00 C ATOM 502 C CYS A 31 9.333 0.396 -4.794 1.00 0.00 C ATOM 503 O CYS A 31 10.442 0.943 -4.740 1.00 0.00 O ATOM 504 CB CYS A 31 7.549 0.812 -2.991 1.00 0.00 C ATOM 505 SG CYS A 31 6.018 1.715 -2.660 1.00 0.00 S ATOM 0 H CYS A 31 6.160 0.459 -4.985 1.00 0.00 H new ATOM 0 HA CYS A 31 8.338 2.191 -4.411 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.375 -0.260 -2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.304 1.079 -2.252 1.00 0.00 H new ATOM 510 N LEU A 32 9.179 -0.832 -5.248 1.00 0.00 N ATOM 511 CA LEU A 32 10.330 -1.639 -5.662 1.00 0.00 C ATOM 512 C LEU A 32 11.102 -0.938 -6.767 1.00 0.00 C ATOM 513 O LEU A 32 12.339 -0.915 -6.796 1.00 0.00 O ATOM 514 CB LEU A 32 9.861 -3.056 -6.095 1.00 0.00 C ATOM 515 CG LEU A 32 10.930 -4.131 -6.428 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.800 -4.570 -7.895 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.366 -3.653 -6.158 1.00 0.00 C ATOM 0 H LEU A 32 8.277 -1.299 -5.343 1.00 0.00 H new ATOM 0 HA LEU A 32 11.007 -1.756 -4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.232 -3.453 -5.298 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.227 -2.939 -6.974 1.00 0.00 H new ATOM 0 HG LEU A 32 10.741 -4.975 -5.764 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.555 -5.324 -8.117 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.808 -4.989 -8.063 1.00 0.00 H new ATOM 0 HD13 LEU A 32 10.945 -3.708 -8.547 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.068 -4.448 -6.410 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.578 -2.775 -6.768 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.472 -3.396 -5.104 1.00 0.00 H new ATOM 529 N LYS A 33 10.361 -0.304 -7.655 1.00 0.00 N ATOM 530 CA LYS A 33 10.948 0.321 -8.840 1.00 0.00 C ATOM 531 C LYS A 33 11.733 1.565 -8.472 1.00 0.00 C ATOM 532 O LYS A 33 12.692 1.961 -9.146 1.00 0.00 O ATOM 533 CB LYS A 33 9.835 0.668 -9.868 1.00 0.00 C ATOM 534 CG LYS A 33 9.226 -0.560 -10.593 1.00 0.00 C ATOM 535 CD LYS A 33 8.822 -0.326 -12.051 1.00 0.00 C ATOM 536 CE LYS A 33 7.468 0.397 -12.096 1.00 0.00 C ATOM 537 NZ LYS A 33 7.343 1.152 -13.357 1.00 0.00 N ATOM 0 H LYS A 33 9.348 -0.204 -7.584 1.00 0.00 H new ATOM 0 HA LYS A 33 11.640 -0.390 -9.292 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.037 1.204 -9.354 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.246 1.348 -10.614 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.948 -1.376 -10.560 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.347 -0.890 -10.038 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.581 0.269 -12.559 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.756 -1.277 -12.579 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.657 -0.326 -12.013 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.379 1.074 -11.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.424 1.639 -13.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.108 1.854 -13.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.408 0.497 -14.162 1.00 0.00 H new ATOM 551 N ASN A 34 11.316 2.207 -7.398 1.00 0.00 N ATOM 552 CA ASN A 34 11.897 3.478 -6.977 1.00 0.00 C ATOM 553 C ASN A 34 12.658 3.363 -5.677 1.00 0.00 C ATOM 554 O ASN A 34 13.177 4.372 -5.158 1.00 0.00 O ATOM 555 CB ASN A 34 10.754 4.533 -6.839 1.00 0.00 C ATOM 556 CG ASN A 34 10.284 5.239 -8.116 1.00 0.00 C ATOM 557 OD1 ASN A 34 10.884 6.188 -8.597 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.195 4.817 -8.700 1.00 0.00 N ATOM 0 H ASN A 34 10.569 1.869 -6.792 1.00 0.00 H new ATOM 0 HA ASN A 34 12.616 3.789 -7.735 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.892 4.038 -6.392 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.084 5.297 -6.135 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.858 5.279 -9.545 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.682 4.026 -8.312 1.00 0.00 H new ATOM 565 N ASN A 35 12.784 2.169 -5.131 1.00 0.00 N ATOM 566 CA ASN A 35 13.350 1.991 -3.793 1.00 0.00 C ATOM 567 C ASN A 35 12.649 2.889 -2.801 1.00 0.00 C ATOM 568 O ASN A 35 13.097 4.000 -2.485 1.00 0.00 O ATOM 569 CB ASN A 35 14.877 2.291 -3.841 1.00 0.00 C ATOM 570 CG ASN A 35 15.584 2.771 -2.566 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.074 2.441 -1.414 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.587 3.469 -2.597 1.00 0.00 N flip ATOM 0 H ASN A 35 12.504 1.302 -5.588 1.00 0.00 H new ATOM 0 HA ASN A 35 13.203 0.962 -3.466 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.380 1.383 -4.173 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.040 3.045 -4.611 1.00 0.00 H new ATOM 0 HD21 ASN A 35 16.996 3.734 -3.493 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.015 3.786 -1.727 1.00 0.00 H new ATOM 579 N TRP A 36 11.507 2.440 -2.318 1.00 0.00 N ATOM 580 CA TRP A 36 10.657 3.233 -1.432 1.00 0.00 C ATOM 581 C TRP A 36 10.291 2.445 -0.196 1.00 0.00 C ATOM 582 O TRP A 36 10.619 1.258 -0.058 1.00 0.00 O ATOM 583 CB TRP A 36 9.376 3.637 -2.215 1.00 0.00 C ATOM 584 CG TRP A 36 9.568 4.804 -3.189 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.630 5.732 -3.156 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.768 5.179 -4.247 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.501 6.702 -4.169 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.337 6.339 -4.829 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.596 4.596 -4.795 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.707 6.956 -5.932 1.00 0.00 C ATOM 591 CZ3 TRP A 36 7.026 5.191 -5.920 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.556 6.369 -6.465 1.00 0.00 C ATOM 0 H TRP A 36 11.136 1.513 -2.526 1.00 0.00 H new ATOM 0 HA TRP A 36 11.194 4.125 -1.109 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.017 2.771 -2.772 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.597 3.901 -1.500 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.441 5.702 -2.443 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.119 7.488 -4.370 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.157 3.714 -4.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.107 7.865 -6.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.161 4.736 -6.380 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.067 6.830 -7.310 1.00 0.00 H new ATOM 603 N GLU A 37 9.605 3.095 0.727 1.00 0.00 N ATOM 604 CA GLU A 37 9.138 2.430 1.942 1.00 0.00 C ATOM 605 C GLU A 37 7.654 2.153 1.857 1.00 0.00 C ATOM 606 O GLU A 37 6.821 2.866 2.430 1.00 0.00 O ATOM 607 CB GLU A 37 9.498 3.315 3.170 1.00 0.00 C ATOM 608 CG GLU A 37 8.678 3.092 4.487 1.00 0.00 C ATOM 609 CD GLU A 37 9.400 3.204 5.831 1.00 0.00 C ATOM 610 OE1 GLU A 37 9.489 4.376 6.264 1.00 0.00 O ATOM 611 OE2 GLU A 37 9.849 2.234 6.428 1.00 0.00 O ATOM 0 H GLU A 37 9.356 4.082 0.663 1.00 0.00 H new ATOM 0 HA GLU A 37 9.632 1.465 2.055 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.552 3.159 3.400 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.386 4.359 2.877 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.858 3.811 4.491 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.231 2.099 4.434 1.00 0.00 H new ATOM 618 N CYS A 38 7.300 1.132 1.099 1.00 0.00 N ATOM 619 CA CYS A 38 5.930 0.632 1.050 1.00 0.00 C ATOM 620 C CYS A 38 5.415 0.338 2.441 1.00 0.00 C ATOM 621 O CYS A 38 5.607 -0.749 2.999 1.00 0.00 O ATOM 622 CB CYS A 38 5.876 -0.606 0.136 1.00 0.00 C ATOM 623 SG CYS A 38 4.149 -1.021 -0.228 1.00 0.00 S ATOM 0 H CYS A 38 7.950 0.623 0.499 1.00 0.00 H new ATOM 0 HA CYS A 38 5.274 1.395 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.416 -0.410 -0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.369 -1.449 0.620 1.00 0.00 H new ATOM 628 N ARG A 39 4.717 1.303 3.009 1.00 0.00 N ATOM 629 CA ARG A 39 4.112 1.164 4.330 1.00 0.00 C ATOM 630 C ARG A 39 2.653 0.770 4.250 1.00 0.00 C ATOM 631 O ARG A 39 1.730 1.564 4.037 1.00 0.00 O ATOM 632 CB ARG A 39 4.303 2.499 5.107 1.00 0.00 C ATOM 633 CG ARG A 39 3.477 2.610 6.416 1.00 0.00 C ATOM 634 CD ARG A 39 2.561 3.839 6.459 1.00 0.00 C ATOM 635 NE ARG A 39 3.389 5.031 6.778 1.00 0.00 N ATOM 636 CZ ARG A 39 3.600 5.521 7.992 1.00 0.00 C ATOM 637 NH1 ARG A 39 3.097 5.022 9.083 1.00 0.00 N ATOM 638 NH2 ARG A 39 4.353 6.558 8.090 1.00 0.00 N ATOM 0 H ARG A 39 4.550 2.209 2.571 1.00 0.00 H new ATOM 0 HA ARG A 39 4.610 0.356 4.865 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.359 2.615 5.349 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.033 3.327 4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.871 1.711 6.531 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.160 2.646 7.265 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.059 3.971 5.501 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.783 3.706 7.211 1.00 0.00 H new ATOM 0 HE ARG A 39 3.833 5.513 5.997 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.496 4.199 9.038 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.304 5.454 9.984 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.762 6.972 7.252 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.541 6.967 9.005 1.00 0.00 H new ATOM 652 N TYR A 40 2.397 -0.504 4.536 1.00 0.00 N ATOM 653 CA TYR A 40 1.042 -1.033 4.655 1.00 0.00 C ATOM 654 C TYR A 40 0.600 -1.059 6.102 1.00 0.00 C ATOM 655 O TYR A 40 -0.598 -1.040 6.421 1.00 0.00 O ATOM 656 CB TYR A 40 0.987 -2.500 4.118 1.00 0.00 C ATOM 657 CG TYR A 40 0.776 -2.748 2.622 1.00 0.00 C ATOM 658 CD1 TYR A 40 1.883 -2.951 1.767 1.00 0.00 C ATOM 659 CD2 TYR A 40 -0.500 -3.101 2.137 1.00 0.00 C ATOM 660 CE1 TYR A 40 1.710 -3.483 0.477 1.00 0.00 C ATOM 661 CE2 TYR A 40 -0.656 -3.631 0.844 1.00 0.00 C ATOM 662 CZ TYR A 40 0.507 -4.183 0.243 1.00 0.00 C ATOM 663 OH TYR A 40 0.441 -5.336 -0.478 1.00 0.00 O ATOM 0 H TYR A 40 3.126 -1.200 4.692 1.00 0.00 H new ATOM 0 HA TYR A 40 0.385 -0.385 4.075 1.00 0.00 H new ATOM 0 HB2 TYR A 40 1.920 -2.987 4.401 1.00 0.00 H new ATOM 0 HB3 TYR A 40 0.186 -3.013 4.650 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.875 -2.694 2.109 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -1.367 -2.963 2.766 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.457 -3.362 -0.293 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -1.609 -3.619 0.335 1.00 0.00 H new ATOM 0 HH TYR A 40 0.585 -5.137 -1.427 1.00 0.00 H new ATOM 673 N SER A 41 1.555 -1.139 7.011 1.00 0.00 N ATOM 674 CA SER A 41 1.282 -1.357 8.433 1.00 0.00 C ATOM 675 C SER A 41 2.516 -1.095 9.262 1.00 0.00 C ATOM 676 O SER A 41 3.533 -0.596 8.766 1.00 0.00 O ATOM 677 CB SER A 41 0.714 -2.783 8.651 1.00 0.00 C ATOM 678 OG SER A 41 -0.623 -2.777 9.165 1.00 0.00 O ATOM 0 H SER A 41 2.547 -1.055 6.790 1.00 0.00 H new ATOM 0 HA SER A 41 0.525 -0.648 8.767 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.732 -3.324 7.705 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.361 -3.325 9.341 1.00 0.00 H new ATOM 0 HG SER A 41 -0.771 -3.585 9.700 1.00 0.00 H new ATOM 684 N PRO A 42 2.464 -1.427 10.537 1.00 0.00 N ATOM 685 CA PRO A 42 3.600 -1.305 11.557 1.00 0.00 C ATOM 686 C PRO A 42 4.936 -1.820 11.070 1.00 0.00 C ATOM 687 O PRO A 42 5.982 -1.179 11.246 1.00 0.00 O ATOM 688 CB PRO A 42 3.192 -2.109 12.784 1.00 0.00 C ATOM 689 CG PRO A 42 1.973 -2.918 12.318 1.00 0.00 C ATOM 690 CD PRO A 42 1.311 -2.003 11.271 1.00 0.00 C ATOM 0 HA PRO A 42 3.741 -0.244 11.761 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.998 -2.762 13.118 1.00 0.00 H new ATOM 0 HB3 PRO A 42 2.941 -1.458 13.621 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.268 -3.874 11.886 1.00 0.00 H new ATOM 0 HG3 PRO A 42 1.297 -3.137 13.145 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.652 -2.563 10.608 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.706 -1.227 11.741 1.00 0.00 H new ATOM 698 N LYS A 43 4.928 -2.984 10.447 1.00 0.00 N ATOM 699 CA LYS A 43 6.117 -3.507 9.780 1.00 0.00 C ATOM 700 C LYS A 43 5.769 -4.123 8.446 1.00 0.00 C ATOM 701 O LYS A 43 6.578 -4.099 7.465 1.00 0.00 O ATOM 702 CB LYS A 43 6.815 -4.543 10.703 1.00 0.00 C ATOM 703 CG LYS A 43 8.250 -4.904 10.246 1.00 0.00 C ATOM 704 CD LYS A 43 8.392 -6.282 9.594 1.00 0.00 C ATOM 705 CE LYS A 43 8.760 -7.316 10.666 1.00 0.00 C ATOM 706 NZ LYS A 43 9.972 -8.045 10.249 1.00 0.00 N ATOM 707 OXT LYS A 43 4.624 -4.666 8.359 1.00 0.00 O ATOM 0 H LYS A 43 4.110 -3.591 10.386 1.00 0.00 H new ATOM 0 HA LYS A 43 6.802 -2.682 9.587 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.853 -4.147 11.718 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.213 -5.451 10.738 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.592 -4.147 9.540 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.913 -4.857 11.110 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.459 -6.564 9.106 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.160 -6.254 8.821 1.00 0.00 H new ATOM 0 HE2 LYS A 43 8.931 -6.820 11.621 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.935 -8.013 10.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.222 -8.746 10.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.792 -8.530 9.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.757 -7.374 10.131 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.327 0.960 -3.735 1.00 0.00 CD HETATM 723 CD CD A 45 3.904 0.577 -2.126 1.00 0.00 CD