USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 273 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 40 CYS SG : rot -160:sc= -0.372 USER MOD Set 2.1: A 10 HIS : no HD1:sc= -0.842 K(o=-0.46,f=1.4) USER MOD Set 2.2: A 14 SER OG : rot 86:sc= 0.38 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.063 X(o=-0.063,f=-0.2) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -43:sc= 0.0164 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -59:sc= 0.00611 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.234 X(o=-0.23,f=-0.0047) USER MOD Single : A 34 LYS NZ :NH3+ 171:sc= 0.307 (180deg=0.217) USER MOD Single : A 36 THR OG1 : rot 67:sc= 0.459 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.381 -2.021 0.334 1.00 0.00 N ATOM 32 CA SER A 4 -4.215 -3.400 -0.111 1.00 0.00 C ATOM 33 C SER A 4 -4.468 -4.375 1.036 1.00 0.00 C ATOM 34 O SER A 4 -4.833 -3.970 2.140 1.00 0.00 O ATOM 35 CB SER A 4 -2.808 -3.611 -0.674 1.00 0.00 C ATOM 36 OG SER A 4 -2.772 -3.352 -2.067 1.00 0.00 O ATOM 0 HA SER A 4 -4.945 -3.593 -0.897 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.105 -2.955 -0.161 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.486 -4.635 -0.483 1.00 0.00 H new ATOM 0 HG SER A 4 -1.862 -3.492 -2.402 1.00 0.00 H new ATOM 42 N ASP A 5 -4.270 -5.660 0.765 1.00 0.00 N ATOM 43 CA ASP A 5 -4.475 -6.694 1.773 1.00 0.00 C ATOM 44 C ASP A 5 -3.178 -6.990 2.520 1.00 0.00 C ATOM 45 O ASP A 5 -2.128 -7.184 1.907 1.00 0.00 O ATOM 46 CB ASP A 5 -5.007 -7.972 1.123 1.00 0.00 C ATOM 47 CG ASP A 5 -6.077 -7.693 0.086 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.720 -7.293 -1.041 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.272 -7.873 0.403 1.00 0.00 O ATOM 0 H ASP A 5 -3.968 -6.011 -0.144 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.210 -6.327 2.489 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.182 -8.508 0.654 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.414 -8.626 1.894 1.00 0.00 H new ATOM 54 N ARG A 6 -3.259 -7.021 3.846 1.00 0.00 N ATOM 55 CA ARG A 6 -2.091 -7.291 4.676 1.00 0.00 C ATOM 56 C ARG A 6 -2.288 -8.563 5.495 1.00 0.00 C ATOM 57 O ARG A 6 -1.321 -9.209 5.899 1.00 0.00 O ATOM 58 CB ARG A 6 -1.818 -6.109 5.609 1.00 0.00 C ATOM 59 CG ARG A 6 -3.073 -5.358 6.023 1.00 0.00 C ATOM 60 CD ARG A 6 -3.455 -4.303 4.996 1.00 0.00 C ATOM 61 NE ARG A 6 -2.885 -2.997 5.315 1.00 0.00 N ATOM 62 CZ ARG A 6 -1.756 -2.538 4.785 1.00 0.00 C ATOM 63 NH1 ARG A 6 -1.081 -3.276 3.915 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.302 -1.339 5.125 1.00 0.00 N ATOM 0 H ARG A 6 -4.121 -6.863 4.368 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.234 -7.432 4.018 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.310 -6.472 6.503 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.137 -5.416 5.115 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.896 -6.062 6.146 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.912 -4.884 6.991 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.113 -4.617 4.010 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.541 -4.222 4.946 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.381 -2.405 5.981 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.428 -4.198 3.651 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.215 -2.922 3.509 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.819 -0.769 5.794 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.435 -0.987 4.718 1.00 0.00 H new ATOM 78 N ALA A 7 -3.546 -8.918 5.735 1.00 0.00 N ATOM 79 CA ALA A 7 -3.870 -10.113 6.504 1.00 0.00 C ATOM 80 C ALA A 7 -3.181 -11.343 5.922 1.00 0.00 C ATOM 81 O ALA A 7 -2.523 -11.265 4.883 1.00 0.00 O ATOM 82 CB ALA A 7 -5.376 -10.321 6.547 1.00 0.00 C ATOM 0 H ALA A 7 -4.358 -8.394 5.408 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.505 -9.971 7.521 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.603 -11.217 7.125 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.849 -9.458 7.015 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.756 -10.437 5.532 1.00 0.00 H new ATOM 88 N HIS A 8 -3.334 -12.477 6.598 1.00 0.00 N ATOM 89 CA HIS A 8 -2.726 -13.724 6.147 1.00 0.00 C ATOM 90 C HIS A 8 -3.152 -14.051 4.719 1.00 0.00 C ATOM 91 O HIS A 8 -2.455 -14.768 4.002 1.00 0.00 O ATOM 92 CB HIS A 8 -3.112 -14.871 7.081 1.00 0.00 C ATOM 93 CG HIS A 8 -2.152 -15.070 8.213 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.307 -14.080 8.667 1.00 0.00 N ATOM 95 CD2 HIS A 8 -1.906 -16.155 8.985 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.582 -14.546 9.668 1.00 0.00 C ATOM 97 NE2 HIS A 8 -0.927 -15.803 9.881 1.00 0.00 N ATOM 0 H HIS A 8 -3.874 -12.558 7.460 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.643 -13.599 6.165 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.105 -14.679 7.487 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.176 -15.793 6.503 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.390 -17.118 8.910 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.165 -13.994 10.218 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.530 -16.413 10.595 1.00 0.00 H new ATOM 105 N GLY A 9 -4.301 -13.520 4.312 1.00 0.00 N ATOM 106 CA GLY A 9 -4.800 -13.767 2.972 1.00 0.00 C ATOM 107 C GLY A 9 -6.124 -14.505 2.973 1.00 0.00 C ATOM 108 O GLY A 9 -7.127 -13.997 2.469 1.00 0.00 O ATOM 0 H GLY A 9 -4.895 -12.923 4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.918 -12.817 2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.064 -14.347 2.415 1.00 0.00 H new ATOM 112 N HIS A 10 -6.130 -15.707 3.540 1.00 0.00 N ATOM 113 CA HIS A 10 -7.342 -16.516 3.603 1.00 0.00 C ATOM 114 C HIS A 10 -8.309 -15.966 4.648 1.00 0.00 C ATOM 115 O HIS A 10 -9.444 -16.428 4.760 1.00 0.00 O ATOM 116 CB HIS A 10 -6.994 -17.969 3.929 1.00 0.00 C ATOM 117 CG HIS A 10 -7.992 -18.956 3.405 1.00 0.00 C ATOM 118 ND1 HIS A 10 -7.927 -19.491 2.136 1.00 0.00 N ATOM 119 CD2 HIS A 10 -9.083 -19.505 3.988 1.00 0.00 C ATOM 120 CE1 HIS A 10 -8.935 -20.326 1.961 1.00 0.00 C ATOM 121 NE2 HIS A 10 -9.652 -20.353 3.070 1.00 0.00 N ATOM 0 H HIS A 10 -5.310 -16.142 3.962 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.827 -16.476 2.628 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.013 -18.201 3.514 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.917 -18.082 5.010 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -9.440 -19.312 4.989 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.139 -20.891 1.063 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.492 -20.913 3.220 1.00 0.00 H new ATOM 129 N ILE A 11 -7.850 -14.979 5.409 1.00 0.00 N ATOM 130 CA ILE A 11 -8.674 -14.367 6.444 1.00 0.00 C ATOM 131 C ILE A 11 -9.666 -13.377 5.842 1.00 0.00 C ATOM 132 O ILE A 11 -10.826 -13.315 6.253 1.00 0.00 O ATOM 133 CB ILE A 11 -7.813 -13.639 7.493 1.00 0.00 C ATOM 134 CG1 ILE A 11 -6.873 -14.627 8.187 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.699 -12.938 8.512 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.335 -15.032 9.569 1.00 0.00 C ATOM 0 H ILE A 11 -6.912 -14.586 5.329 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.220 -15.175 6.932 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.209 -12.886 6.987 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.777 -15.520 7.569 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.881 -14.182 8.260 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.076 -12.428 9.247 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.331 -12.209 8.004 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.326 -13.673 9.016 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.621 -15.733 10.000 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.404 -14.148 10.203 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.314 -15.507 9.501 1.00 0.00 H new ATOM 148 N CYS A 12 -9.204 -12.605 4.865 1.00 0.00 N ATOM 149 CA CYS A 12 -10.050 -11.618 4.204 1.00 0.00 C ATOM 150 C CYS A 12 -11.197 -12.296 3.461 1.00 0.00 C ATOM 151 O CYS A 12 -12.344 -11.857 3.536 1.00 0.00 O ATOM 152 CB CYS A 12 -9.223 -10.777 3.230 1.00 0.00 C ATOM 153 SG CYS A 12 -7.660 -10.153 3.928 1.00 0.00 S ATOM 0 H CYS A 12 -8.248 -12.644 4.513 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.471 -10.966 4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.001 -11.377 2.347 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.824 -9.930 2.897 1.00 0.00 H new ATOM 158 N GLU A 13 -10.878 -13.369 2.743 1.00 0.00 N ATOM 159 CA GLU A 13 -11.883 -14.106 1.986 1.00 0.00 C ATOM 160 C GLU A 13 -12.784 -14.912 2.917 1.00 0.00 C ATOM 161 O GLU A 13 -14.000 -14.961 2.732 1.00 0.00 O ATOM 162 CB GLU A 13 -11.209 -15.040 0.977 1.00 0.00 C ATOM 163 CG GLU A 13 -10.984 -14.405 -0.384 1.00 0.00 C ATOM 164 CD GLU A 13 -11.519 -15.255 -1.520 1.00 0.00 C ATOM 165 OE1 GLU A 13 -11.119 -16.435 -1.617 1.00 0.00 O ATOM 166 OE2 GLU A 13 -12.337 -14.742 -2.312 1.00 0.00 O ATOM 0 H GLU A 13 -9.933 -13.746 2.670 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.498 -13.384 1.449 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.250 -15.365 1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.822 -15.933 0.855 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.466 -13.427 -0.409 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.917 -14.239 -0.531 1.00 0.00 H new ATOM 173 N SER A 14 -12.178 -15.541 3.919 1.00 0.00 N ATOM 174 CA SER A 14 -12.924 -16.348 4.877 1.00 0.00 C ATOM 175 C SER A 14 -14.020 -15.523 5.545 1.00 0.00 C ATOM 176 O SER A 14 -15.076 -16.046 5.902 1.00 0.00 O ATOM 177 CB SER A 14 -11.981 -16.919 5.938 1.00 0.00 C ATOM 178 OG SER A 14 -11.323 -18.081 5.464 1.00 0.00 O ATOM 0 H SER A 14 -11.173 -15.507 4.088 1.00 0.00 H new ATOM 0 HA SER A 14 -13.391 -17.171 4.336 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.242 -16.167 6.215 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.545 -17.159 6.839 1.00 0.00 H new ATOM 0 HG SER A 14 -10.516 -17.822 4.972 1.00 0.00 H new ATOM 184 N PHE A 15 -13.760 -14.230 5.711 1.00 0.00 N ATOM 185 CA PHE A 15 -14.723 -13.332 6.337 1.00 0.00 C ATOM 186 C PHE A 15 -14.871 -12.045 5.529 1.00 0.00 C ATOM 187 O PHE A 15 -14.923 -10.950 6.089 1.00 0.00 O ATOM 188 CB PHE A 15 -14.290 -13.002 7.767 1.00 0.00 C ATOM 189 CG PHE A 15 -14.155 -14.213 8.646 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.278 -14.842 9.158 1.00 0.00 C ATOM 191 CD2 PHE A 15 -12.905 -14.721 8.960 1.00 0.00 C ATOM 192 CE1 PHE A 15 -15.156 -15.956 9.968 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.776 -15.835 9.769 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.904 -16.453 10.273 1.00 0.00 C ATOM 0 H PHE A 15 -12.891 -13.781 5.421 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.689 -13.837 6.364 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.336 -12.476 7.737 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.016 -12.320 8.210 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.259 -14.458 8.922 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -12.020 -14.241 8.568 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -16.039 -16.437 10.362 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.796 -16.221 10.006 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.807 -17.324 10.905 1.00 0.00 H new ATOM 204 N LYS A 16 -14.937 -12.187 4.210 1.00 0.00 N ATOM 205 CA LYS A 16 -15.079 -11.038 3.323 1.00 0.00 C ATOM 206 C LYS A 16 -16.471 -10.425 3.446 1.00 0.00 C ATOM 207 O LYS A 16 -16.638 -9.212 3.316 1.00 0.00 O ATOM 208 CB LYS A 16 -14.820 -11.452 1.873 1.00 0.00 C ATOM 209 CG LYS A 16 -15.631 -12.657 1.430 1.00 0.00 C ATOM 210 CD LYS A 16 -16.392 -12.375 0.145 1.00 0.00 C ATOM 211 CE LYS A 16 -17.809 -11.898 0.430 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.665 -11.947 -0.788 1.00 0.00 N ATOM 0 H LYS A 16 -14.894 -13.087 3.731 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.343 -10.290 3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.047 -10.611 1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.760 -11.674 1.751 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -14.967 -13.509 1.281 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.333 -12.933 2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.862 -11.619 -0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.426 -13.278 -0.465 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.251 -12.518 1.210 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.779 -10.878 0.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.622 -11.615 -0.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.257 -11.336 -1.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.714 -12.925 -1.138 1.00 0.00 H new ATOM 226 N SER A 17 -17.465 -11.270 3.700 1.00 0.00 N ATOM 227 CA SER A 17 -18.842 -10.811 3.838 1.00 0.00 C ATOM 228 C SER A 17 -19.048 -10.110 5.177 1.00 0.00 C ATOM 229 O SER A 17 -20.085 -9.489 5.413 1.00 0.00 O ATOM 230 CB SER A 17 -19.810 -11.989 3.712 1.00 0.00 C ATOM 231 OG SER A 17 -21.112 -11.545 3.372 1.00 0.00 O ATOM 0 H SER A 17 -17.342 -12.276 3.814 1.00 0.00 H new ATOM 0 HA SER A 17 -19.043 -10.098 3.039 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.448 -12.681 2.952 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.844 -12.538 4.653 1.00 0.00 H new ATOM 0 HG SER A 17 -21.338 -10.755 3.906 1.00 0.00 H new ATOM 237 N PHE A 18 -18.053 -10.214 6.052 1.00 0.00 N ATOM 238 CA PHE A 18 -18.125 -9.591 7.369 1.00 0.00 C ATOM 239 C PHE A 18 -17.383 -8.258 7.381 1.00 0.00 C ATOM 240 O PHE A 18 -17.155 -7.671 8.439 1.00 0.00 O ATOM 241 CB PHE A 18 -17.538 -10.524 8.430 1.00 0.00 C ATOM 242 CG PHE A 18 -18.225 -11.858 8.502 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.945 -12.847 7.573 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.151 -12.122 9.498 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.576 -14.075 7.636 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.784 -13.349 9.566 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.497 -14.326 8.633 1.00 0.00 C ATOM 0 H PHE A 18 -17.188 -10.724 5.873 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.174 -9.405 7.599 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.480 -10.680 8.220 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.601 -10.039 9.404 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.225 -12.656 6.791 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.381 -11.361 10.229 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.349 -14.838 6.906 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.503 -13.544 10.348 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.992 -15.284 8.683 1.00 0.00 H new ATOM 257 N CYS A 19 -17.007 -7.786 6.197 1.00 0.00 N ATOM 258 CA CYS A 19 -16.290 -6.523 6.069 1.00 0.00 C ATOM 259 C CYS A 19 -17.156 -5.356 6.534 1.00 0.00 C ATOM 260 O CYS A 19 -16.645 -4.319 6.958 1.00 0.00 O ATOM 261 CB CYS A 19 -15.855 -6.304 4.619 1.00 0.00 C ATOM 262 SG CYS A 19 -14.210 -6.979 4.226 1.00 0.00 S ATOM 0 H CYS A 19 -17.187 -8.260 5.312 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.405 -6.571 6.703 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.591 -6.761 3.957 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.857 -5.235 4.408 1.00 0.00 H new ATOM 267 N LYS A 20 -18.470 -5.532 6.453 1.00 0.00 N ATOM 268 CA LYS A 20 -19.409 -4.496 6.866 1.00 0.00 C ATOM 269 C LYS A 20 -20.047 -4.843 8.207 1.00 0.00 C ATOM 270 O LYS A 20 -21.095 -4.305 8.565 1.00 0.00 O ATOM 271 CB LYS A 20 -20.496 -4.311 5.804 1.00 0.00 C ATOM 272 CG LYS A 20 -21.187 -5.605 5.410 1.00 0.00 C ATOM 273 CD LYS A 20 -22.682 -5.543 5.678 1.00 0.00 C ATOM 274 CE LYS A 20 -23.043 -6.228 6.987 1.00 0.00 C ATOM 275 NZ LYS A 20 -24.301 -7.016 6.873 1.00 0.00 N ATOM 0 H LYS A 20 -18.910 -6.384 6.104 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.856 -3.563 6.977 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.242 -3.610 6.178 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.052 -3.861 4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.014 -5.803 4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.751 -6.435 5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.004 -4.502 5.710 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -23.220 -6.018 4.857 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -22.228 -6.886 7.289 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -23.154 -5.478 7.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -24.512 -7.467 7.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -25.084 -6.384 6.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -24.187 -7.748 6.143 1.00 0.00 H new ATOM 289 N ASP A 21 -19.409 -5.745 8.945 1.00 0.00 N ATOM 290 CA ASP A 21 -19.913 -6.161 10.248 1.00 0.00 C ATOM 291 C ASP A 21 -19.609 -5.110 11.311 1.00 0.00 C ATOM 292 O ASP A 21 -18.482 -4.626 11.414 1.00 0.00 O ATOM 293 CB ASP A 21 -19.299 -7.503 10.651 1.00 0.00 C ATOM 294 CG ASP A 21 -19.556 -7.844 12.105 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.686 -8.272 12.423 1.00 0.00 O ATOM 296 OD2 ASP A 21 -18.629 -7.683 12.926 1.00 0.00 O ATOM 0 H ASP A 21 -18.542 -6.202 8.663 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.995 -6.272 10.172 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -19.708 -8.291 10.018 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -18.224 -7.476 10.472 1.00 0.00 H new ATOM 301 N SER A 22 -20.622 -4.760 12.097 1.00 0.00 N ATOM 302 CA SER A 22 -20.464 -3.762 13.148 1.00 0.00 C ATOM 303 C SER A 22 -19.831 -4.378 14.392 1.00 0.00 C ATOM 304 O SER A 22 -20.387 -4.304 15.487 1.00 0.00 O ATOM 305 CB SER A 22 -21.819 -3.146 13.503 1.00 0.00 C ATOM 306 OG SER A 22 -21.656 -1.939 14.228 1.00 0.00 O ATOM 0 H SER A 22 -21.561 -5.153 12.026 1.00 0.00 H new ATOM 0 HA SER A 22 -19.803 -2.979 12.775 1.00 0.00 H new ATOM 0 HB2 SER A 22 -22.384 -2.953 12.591 1.00 0.00 H new ATOM 0 HB3 SER A 22 -22.400 -3.854 14.094 1.00 0.00 H new ATOM 0 HG SER A 22 -21.151 -2.116 15.049 1.00 0.00 H new ATOM 312 N GLY A 23 -18.662 -4.986 14.214 1.00 0.00 N ATOM 313 CA GLY A 23 -17.971 -5.607 15.329 1.00 0.00 C ATOM 314 C GLY A 23 -16.468 -5.633 15.138 1.00 0.00 C ATOM 315 O GLY A 23 -15.960 -5.208 14.100 1.00 0.00 O ATOM 0 H GLY A 23 -18.181 -5.060 13.317 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.208 -5.067 16.246 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.336 -6.626 15.456 1.00 0.00 H new ATOM 319 N ARG A 24 -15.754 -6.130 16.142 1.00 0.00 N ATOM 320 CA ARG A 24 -14.299 -6.207 16.081 1.00 0.00 C ATOM 321 C ARG A 24 -13.845 -6.925 14.814 1.00 0.00 C ATOM 322 O ARG A 24 -12.802 -6.604 14.247 1.00 0.00 O ATOM 323 CB ARG A 24 -13.753 -6.930 17.314 1.00 0.00 C ATOM 324 CG ARG A 24 -14.036 -8.423 17.319 1.00 0.00 C ATOM 325 CD ARG A 24 -14.186 -8.957 18.735 1.00 0.00 C ATOM 326 NE ARG A 24 -13.748 -10.346 18.846 1.00 0.00 N ATOM 327 CZ ARG A 24 -13.967 -11.102 19.916 1.00 0.00 C ATOM 328 NH1 ARG A 24 -14.615 -10.606 20.961 1.00 0.00 N ATOM 329 NH2 ARG A 24 -13.538 -12.357 19.941 1.00 0.00 N ATOM 0 H ARG A 24 -16.159 -6.486 17.008 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.907 -5.190 16.061 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.676 -6.773 17.370 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.187 -6.483 18.209 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.947 -8.624 16.755 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.226 -8.950 16.814 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.605 -8.338 19.419 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.229 -8.880 19.043 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.247 -10.758 18.059 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.947 -9.642 20.945 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.782 -11.189 21.781 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.040 -12.742 19.138 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.706 -12.937 20.763 1.00 0.00 H new ATOM 343 N ASN A 25 -14.637 -7.899 14.377 1.00 0.00 N ATOM 344 CA ASN A 25 -14.315 -8.664 13.177 1.00 0.00 C ATOM 345 C ASN A 25 -14.359 -7.776 11.937 1.00 0.00 C ATOM 346 O ASN A 25 -13.524 -7.899 11.043 1.00 0.00 O ATOM 347 CB ASN A 25 -15.290 -9.833 13.016 1.00 0.00 C ATOM 348 CG ASN A 25 -14.799 -11.094 13.700 1.00 0.00 C ATOM 349 OD1 ASN A 25 -13.753 -11.638 13.347 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.555 -11.565 14.685 1.00 0.00 N ATOM 0 H ASN A 25 -15.505 -8.177 14.835 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.303 -9.055 13.286 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.259 -9.553 13.428 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.441 -10.033 11.955 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.276 -12.411 15.182 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -16.415 -11.081 14.944 1.00 0.00 H new ATOM 357 N GLY A 26 -15.340 -6.880 11.893 1.00 0.00 N ATOM 358 CA GLY A 26 -15.475 -5.983 10.759 1.00 0.00 C ATOM 359 C GLY A 26 -14.351 -4.969 10.685 1.00 0.00 C ATOM 360 O GLY A 26 -13.753 -4.771 9.628 1.00 0.00 O ATOM 0 H GLY A 26 -16.043 -6.759 12.622 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.495 -6.566 9.839 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.429 -5.459 10.825 1.00 0.00 H new ATOM 364 N VAL A 27 -14.063 -4.324 11.811 1.00 0.00 N ATOM 365 CA VAL A 27 -13.003 -3.324 11.870 1.00 0.00 C ATOM 366 C VAL A 27 -11.661 -3.921 11.459 1.00 0.00 C ATOM 367 O VAL A 27 -10.930 -3.340 10.658 1.00 0.00 O ATOM 368 CB VAL A 27 -12.875 -2.724 13.282 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.799 -1.649 13.310 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.211 -2.165 13.746 1.00 0.00 C ATOM 0 H VAL A 27 -14.549 -4.476 12.695 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.275 -2.533 11.171 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.580 -3.517 13.970 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.723 -1.236 14.316 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.842 -2.085 13.023 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.060 -0.855 12.611 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.102 -1.745 14.746 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.538 -1.385 13.058 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.952 -2.964 13.767 1.00 0.00 H new ATOM 380 N LYS A 28 -11.344 -5.086 12.014 1.00 0.00 N ATOM 381 CA LYS A 28 -10.091 -5.764 11.705 1.00 0.00 C ATOM 382 C LYS A 28 -10.041 -6.175 10.237 1.00 0.00 C ATOM 383 O LYS A 28 -8.966 -6.275 9.645 1.00 0.00 O ATOM 384 CB LYS A 28 -9.921 -6.997 12.596 1.00 0.00 C ATOM 385 CG LYS A 28 -9.740 -6.664 14.067 1.00 0.00 C ATOM 386 CD LYS A 28 -8.426 -5.943 14.318 1.00 0.00 C ATOM 387 CE LYS A 28 -8.161 -5.769 15.805 1.00 0.00 C ATOM 388 NZ LYS A 28 -7.516 -4.461 16.104 1.00 0.00 N ATOM 0 H LYS A 28 -11.938 -5.580 12.680 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.274 -5.068 11.897 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.794 -7.640 12.482 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.058 -7.567 12.252 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.568 -6.041 14.404 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.771 -7.581 14.655 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.609 -6.505 13.865 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.448 -4.966 13.834 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.101 -5.844 16.353 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.521 -6.578 16.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.352 -4.381 17.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.607 -4.399 15.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.138 -3.688 15.791 1.00 0.00 H new ATOM 402 N LEU A 29 -11.211 -6.410 9.654 1.00 0.00 N ATOM 403 CA LEU A 29 -11.302 -6.808 8.253 1.00 0.00 C ATOM 404 C LEU A 29 -10.949 -5.645 7.332 1.00 0.00 C ATOM 405 O LEU A 29 -10.165 -5.797 6.396 1.00 0.00 O ATOM 406 CB LEU A 29 -12.710 -7.315 7.937 1.00 0.00 C ATOM 407 CG LEU A 29 -12.983 -8.785 8.260 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.477 -9.067 8.241 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.254 -9.691 7.278 1.00 0.00 C ATOM 0 H LEU A 29 -12.110 -6.332 10.129 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.586 -7.612 8.082 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.426 -6.704 8.486 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.902 -7.155 6.876 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.608 -8.993 9.262 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.652 -10.118 8.473 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -14.974 -8.444 8.984 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.877 -8.842 7.252 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.460 -10.733 7.523 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.598 -9.481 6.265 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.181 -9.508 7.342 1.00 0.00 H new ATOM 421 N ARG A 30 -11.532 -4.482 7.606 1.00 0.00 N ATOM 422 CA ARG A 30 -11.279 -3.292 6.803 1.00 0.00 C ATOM 423 C ARG A 30 -9.850 -2.795 7.004 1.00 0.00 C ATOM 424 O ARG A 30 -9.348 -1.987 6.223 1.00 0.00 O ATOM 425 CB ARG A 30 -12.271 -2.186 7.165 1.00 0.00 C ATOM 426 CG ARG A 30 -13.717 -2.539 6.857 1.00 0.00 C ATOM 427 CD ARG A 30 -14.476 -1.345 6.301 1.00 0.00 C ATOM 428 NE ARG A 30 -15.494 -0.862 7.231 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.518 -0.098 6.867 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.660 0.267 5.601 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.403 0.301 7.772 1.00 0.00 N ATOM 0 H ARG A 30 -12.183 -4.339 8.378 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.409 -3.557 5.754 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.179 -1.961 8.228 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.004 -1.279 6.623 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.747 -3.358 6.138 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.207 -2.893 7.764 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.775 -0.540 6.081 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.948 -1.623 5.359 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.414 -1.126 8.213 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.982 -0.039 4.903 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.447 0.854 5.325 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.297 0.021 8.747 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.189 0.888 7.492 1.00 0.00 H new ATOM 445 N ALA A 31 -9.202 -3.283 8.056 1.00 0.00 N ATOM 446 CA ALA A 31 -7.831 -2.890 8.359 1.00 0.00 C ATOM 447 C ALA A 31 -6.832 -3.871 7.756 1.00 0.00 C ATOM 448 O ALA A 31 -5.923 -3.476 7.027 1.00 0.00 O ATOM 449 CB ALA A 31 -7.631 -2.788 9.864 1.00 0.00 C ATOM 0 H ALA A 31 -9.604 -3.951 8.713 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.653 -1.911 7.913 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.603 -2.494 10.075 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.313 -2.042 10.272 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.834 -3.755 10.324 1.00 0.00 H new ATOM 455 N ASN A 32 -7.007 -5.152 8.065 1.00 0.00 N ATOM 456 CA ASN A 32 -6.120 -6.190 7.554 1.00 0.00 C ATOM 457 C ASN A 32 -6.458 -6.530 6.106 1.00 0.00 C ATOM 458 O ASN A 32 -5.705 -7.230 5.428 1.00 0.00 O ATOM 459 CB ASN A 32 -6.217 -7.446 8.421 1.00 0.00 C ATOM 460 CG ASN A 32 -5.835 -7.183 9.865 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.738 -6.702 10.150 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.740 -7.499 10.784 1.00 0.00 N ATOM 0 H ASN A 32 -7.755 -5.496 8.667 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.099 -5.810 7.590 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.235 -7.833 8.382 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.566 -8.218 8.011 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.539 -7.345 11.772 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.636 -7.895 10.502 1.00 0.00 H new ATOM 469 N CYS A 33 -7.597 -6.031 5.637 1.00 0.00 N ATOM 470 CA CYS A 33 -8.037 -6.281 4.270 1.00 0.00 C ATOM 471 C CYS A 33 -8.701 -5.042 3.677 1.00 0.00 C ATOM 472 O CYS A 33 -9.876 -5.068 3.309 1.00 0.00 O ATOM 473 CB CYS A 33 -9.010 -7.461 4.233 1.00 0.00 C ATOM 474 SG CYS A 33 -8.539 -8.848 5.316 1.00 0.00 S ATOM 0 H CYS A 33 -8.232 -5.451 6.184 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.159 -6.523 3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.001 -7.110 4.521 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.085 -7.824 3.208 1.00 0.00 H new ATOM 479 N LYS A 34 -7.940 -3.956 3.586 1.00 0.00 N ATOM 480 CA LYS A 34 -8.452 -2.706 3.037 1.00 0.00 C ATOM 481 C LYS A 34 -8.913 -2.894 1.595 1.00 0.00 C ATOM 482 O LYS A 34 -9.687 -2.093 1.070 1.00 0.00 O ATOM 483 CB LYS A 34 -7.377 -1.619 3.102 1.00 0.00 C ATOM 484 CG LYS A 34 -6.699 -1.514 4.457 1.00 0.00 C ATOM 485 CD LYS A 34 -6.540 -0.067 4.891 1.00 0.00 C ATOM 486 CE LYS A 34 -6.789 0.098 6.382 1.00 0.00 C ATOM 487 NZ LYS A 34 -5.692 -0.493 7.197 1.00 0.00 N ATOM 0 H LYS A 34 -6.966 -3.917 3.886 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.308 -2.398 3.637 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.622 -1.821 2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.829 -0.658 2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.284 -2.055 5.200 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.720 -1.991 4.413 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.535 0.278 4.648 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.236 0.560 4.333 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.887 1.158 6.619 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.734 -0.376 6.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.820 -0.229 8.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.713 -1.529 7.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.776 -0.135 6.859 1.00 0.00 H new ATOM 501 N LYS A 35 -8.435 -3.959 0.959 1.00 0.00 N ATOM 502 CA LYS A 35 -8.800 -4.254 -0.421 1.00 0.00 C ATOM 503 C LYS A 35 -10.046 -5.132 -0.478 1.00 0.00 C ATOM 504 O LYS A 35 -11.043 -4.773 -1.104 1.00 0.00 O ATOM 505 CB LYS A 35 -7.640 -4.948 -1.139 1.00 0.00 C ATOM 506 CG LYS A 35 -7.754 -4.913 -2.653 1.00 0.00 C ATOM 507 CD LYS A 35 -7.529 -3.511 -3.196 1.00 0.00 C ATOM 508 CE LYS A 35 -8.695 -3.055 -4.060 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.236 -2.281 -5.246 1.00 0.00 N ATOM 0 H LYS A 35 -7.794 -4.632 1.378 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.018 -3.311 -0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.704 -4.474 -0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.589 -5.986 -0.811 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.024 -5.595 -3.090 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.740 -5.267 -2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.395 -2.816 -2.367 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.610 -3.490 -3.782 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.263 -3.924 -4.391 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.370 -2.441 -3.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.060 -1.988 -5.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.715 -1.438 -4.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.612 -2.875 -5.828 1.00 0.00 H new ATOM 523 N THR A 36 -9.982 -6.286 0.181 1.00 0.00 N ATOM 524 CA THR A 36 -11.105 -7.214 0.205 1.00 0.00 C ATOM 525 C THR A 36 -12.393 -6.510 0.615 1.00 0.00 C ATOM 526 O THR A 36 -13.487 -6.917 0.224 1.00 0.00 O ATOM 527 CB THR A 36 -10.844 -8.386 1.170 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.637 -9.064 0.803 1.00 0.00 O ATOM 529 CG2 THR A 36 -12.007 -9.367 1.158 1.00 0.00 C ATOM 0 H THR A 36 -9.164 -6.599 0.704 1.00 0.00 H new ATOM 0 HA THR A 36 -11.214 -7.603 -0.807 1.00 0.00 H new ATOM 0 HB THR A 36 -10.741 -7.982 2.177 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.871 -8.469 0.946 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.800 -10.186 1.847 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.918 -8.855 1.467 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.138 -9.764 0.151 1.00 0.00 H new ATOM 537 N CYS A 37 -12.256 -5.451 1.406 1.00 0.00 N ATOM 538 CA CYS A 37 -13.409 -4.688 1.870 1.00 0.00 C ATOM 539 C CYS A 37 -13.700 -3.519 0.933 1.00 0.00 C ATOM 540 O CYS A 37 -14.840 -3.071 0.818 1.00 0.00 O ATOM 541 CB CYS A 37 -13.167 -4.171 3.289 1.00 0.00 C ATOM 542 SG CYS A 37 -12.972 -5.485 4.536 1.00 0.00 S ATOM 0 H CYS A 37 -11.358 -5.101 1.739 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.274 -5.351 1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.272 -3.548 3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.001 -3.531 3.578 1.00 0.00 H new ATOM 547 N GLY A 38 -12.660 -3.028 0.266 1.00 0.00 N ATOM 548 CA GLY A 38 -12.824 -1.916 -0.651 1.00 0.00 C ATOM 549 C GLY A 38 -12.785 -0.574 0.052 1.00 0.00 C ATOM 550 O GLY A 38 -13.827 -0.008 0.384 1.00 0.00 O ATOM 0 H GLY A 38 -11.706 -3.381 0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.037 -1.951 -1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.773 -2.020 -1.177 1.00 0.00 H new ATOM 554 N LEU A 39 -11.580 -0.063 0.282 1.00 0.00 N ATOM 555 CA LEU A 39 -11.409 1.221 0.952 1.00 0.00 C ATOM 556 C LEU A 39 -10.477 2.131 0.157 1.00 0.00 C ATOM 557 O LEU A 39 -10.196 3.258 0.564 1.00 0.00 O ATOM 558 CB LEU A 39 -10.855 1.013 2.363 1.00 0.00 C ATOM 559 CG LEU A 39 -11.784 0.306 3.351 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.982 -0.549 4.319 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.630 1.321 4.106 1.00 0.00 C ATOM 0 H LEU A 39 -10.707 -0.518 0.014 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.386 1.700 1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.932 0.438 2.288 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.592 1.987 2.776 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.452 -0.348 2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.660 -1.044 5.014 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.421 -1.300 3.762 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.290 0.083 4.875 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.285 0.801 4.805 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.979 2.000 4.656 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.233 1.890 3.399 1.00 0.00 H new ATOM 573 N CYS A 40 -10.003 1.634 -0.981 1.00 0.00 N ATOM 574 CA CYS A 40 -9.105 2.401 -1.835 1.00 0.00 C ATOM 575 C CYS A 40 -9.841 3.567 -2.490 1.00 0.00 C ATOM 576 O CYS A 40 -11.005 3.443 -2.871 1.00 0.00 O ATOM 577 CB CYS A 40 -8.496 1.499 -2.910 1.00 0.00 C ATOM 578 SG CYS A 40 -7.856 -0.085 -2.277 1.00 0.00 S ATOM 0 H CYS A 40 -10.226 0.703 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.306 2.803 -1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.251 1.296 -3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.685 2.035 -3.402 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.009 -0.583 -3.129 1.00 0.00 H new