USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 357 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 44 SER OG : rot 150:sc= -1.04 USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= -1.71! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -73:sc= -1.19! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -48:sc= 0.452 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 170:sc= -0.0327 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 90:sc= -2.45 USER MOD Single : A 31 TYR OH : rot 123:sc= -1.25 USER MOD Single : A 33 ASN : amide:sc= -1.24 K(o=-1.2,f=-8.4!) USER MOD Single : A 34 LYS NZ :NH3+ 162:sc= -2.42! (180deg=-3.82!) USER MOD Single : A 36 ASN : amide:sc= -0.329 X(o=-0.33,f=-0.1) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 49 THR OG1 : rot 180:sc= -4.33! USER MOD Single : A 51 SER OG : rot -170:sc= -1.4! USER MOD Single : A 52 HIS : no HD1:sc= -0.259 K(o=-0.26,f=-1.1) USER MOD Single : A 55 LYS NZ :NH3+ 153:sc= -0.021 (180deg=-0.545) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 3.819 6.338 -11.361 1.00 0.00 N ATOM 30 CA SER A 5 3.114 5.183 -11.988 1.00 0.00 C ATOM 31 C SER A 5 2.594 4.246 -10.896 1.00 0.00 C ATOM 32 O SER A 5 3.346 3.750 -10.082 1.00 0.00 O ATOM 33 CB SER A 5 4.086 4.422 -12.888 1.00 0.00 C ATOM 34 OG SER A 5 3.785 4.706 -14.247 1.00 0.00 O ATOM 0 HA SER A 5 2.276 5.549 -12.582 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.112 4.712 -12.662 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.009 3.351 -12.702 1.00 0.00 H new ATOM 0 HG SER A 5 4.407 4.221 -14.828 1.00 0.00 H new ATOM 40 N VAL A 6 1.312 3.999 -10.869 1.00 0.00 N ATOM 41 CA VAL A 6 0.753 3.092 -9.825 1.00 0.00 C ATOM 42 C VAL A 6 -0.495 2.385 -10.365 1.00 0.00 C ATOM 43 O VAL A 6 -1.565 2.959 -10.425 1.00 0.00 O ATOM 44 CB VAL A 6 0.379 3.913 -8.589 1.00 0.00 C ATOM 45 CG1 VAL A 6 -0.530 5.073 -8.999 1.00 0.00 C ATOM 46 CG2 VAL A 6 -0.359 3.019 -7.588 1.00 0.00 C ATOM 0 H VAL A 6 0.630 4.384 -11.522 1.00 0.00 H new ATOM 0 HA VAL A 6 1.501 2.345 -9.558 1.00 0.00 H new ATOM 0 HB VAL A 6 1.285 4.307 -8.129 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.795 5.657 -8.117 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.007 5.710 -9.712 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.436 4.680 -9.460 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.626 3.603 -6.707 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.264 2.625 -8.050 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.287 2.192 -7.293 1.00 0.00 H new ATOM 56 N ASP A 7 -0.372 1.142 -10.747 1.00 0.00 N ATOM 57 CA ASP A 7 -1.558 0.404 -11.268 1.00 0.00 C ATOM 58 C ASP A 7 -2.533 0.154 -10.118 1.00 0.00 C ATOM 59 O ASP A 7 -2.396 -0.795 -9.372 1.00 0.00 O ATOM 60 CB ASP A 7 -1.113 -0.936 -11.856 1.00 0.00 C ATOM 61 CG ASP A 7 -2.131 -1.401 -12.899 1.00 0.00 C ATOM 62 OD1 ASP A 7 -2.452 -0.617 -13.776 1.00 0.00 O ATOM 63 OD2 ASP A 7 -2.570 -2.536 -12.805 1.00 0.00 O ATOM 0 H ASP A 7 0.496 0.607 -10.721 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.044 0.994 -12.045 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.129 -0.835 -12.313 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.022 -1.680 -11.065 1.00 0.00 H new ATOM 68 N CYS A 8 -3.512 1.001 -9.961 1.00 0.00 N ATOM 69 CA CYS A 8 -4.490 0.816 -8.852 1.00 0.00 C ATOM 70 C CYS A 8 -5.817 1.478 -9.230 1.00 0.00 C ATOM 71 O CYS A 8 -6.595 1.861 -8.378 1.00 0.00 O ATOM 72 CB CYS A 8 -3.936 1.466 -7.583 1.00 0.00 C ATOM 73 SG CYS A 8 -3.951 0.265 -6.233 1.00 0.00 S ATOM 0 H CYS A 8 -3.677 1.815 -10.554 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.654 -0.247 -8.677 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.920 1.820 -7.757 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.536 2.336 -7.316 1.00 0.00 H new ATOM 78 N SER A 9 -6.064 1.614 -10.507 1.00 0.00 N ATOM 79 CA SER A 9 -7.323 2.253 -10.996 1.00 0.00 C ATOM 80 C SER A 9 -8.522 1.811 -10.157 1.00 0.00 C ATOM 81 O SER A 9 -9.224 0.881 -10.498 1.00 0.00 O ATOM 82 CB SER A 9 -7.554 1.851 -12.454 1.00 0.00 C ATOM 83 OG SER A 9 -8.950 1.706 -12.685 1.00 0.00 O ATOM 0 H SER A 9 -5.434 1.303 -11.246 1.00 0.00 H new ATOM 0 HA SER A 9 -7.221 3.335 -10.911 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.140 2.606 -13.122 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.038 0.916 -12.672 1.00 0.00 H new ATOM 0 HG SER A 9 -9.270 0.887 -12.251 1.00 0.00 H new ATOM 89 N GLU A 10 -8.767 2.479 -9.067 1.00 0.00 N ATOM 90 CA GLU A 10 -9.927 2.113 -8.209 1.00 0.00 C ATOM 91 C GLU A 10 -9.762 0.682 -7.701 1.00 0.00 C ATOM 92 O GLU A 10 -10.479 -0.213 -8.099 1.00 0.00 O ATOM 93 CB GLU A 10 -11.217 2.213 -9.026 1.00 0.00 C ATOM 94 CG GLU A 10 -11.131 3.409 -9.977 1.00 0.00 C ATOM 95 CD GLU A 10 -10.998 2.907 -11.416 1.00 0.00 C ATOM 96 OE1 GLU A 10 -11.390 1.780 -11.671 1.00 0.00 O ATOM 97 OE2 GLU A 10 -10.506 3.660 -12.242 1.00 0.00 O ATOM 0 H GLU A 10 -8.212 3.266 -8.731 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.975 2.796 -7.361 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.372 1.295 -9.593 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.073 2.325 -8.361 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.021 4.031 -9.878 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.276 4.033 -9.718 1.00 0.00 H new ATOM 104 N TYR A 11 -8.822 0.455 -6.824 1.00 0.00 N ATOM 105 CA TYR A 11 -8.621 -0.929 -6.299 1.00 0.00 C ATOM 106 C TYR A 11 -8.680 -0.947 -4.762 1.00 0.00 C ATOM 107 O TYR A 11 -7.710 -1.285 -4.117 1.00 0.00 O ATOM 108 CB TYR A 11 -7.254 -1.445 -6.757 1.00 0.00 C ATOM 109 CG TYR A 11 -7.440 -2.688 -7.592 1.00 0.00 C ATOM 110 CD1 TYR A 11 -7.874 -2.580 -8.919 1.00 0.00 C ATOM 111 CD2 TYR A 11 -7.179 -3.948 -7.042 1.00 0.00 C ATOM 112 CE1 TYR A 11 -8.050 -3.733 -9.694 1.00 0.00 C ATOM 113 CE2 TYR A 11 -7.355 -5.101 -7.817 1.00 0.00 C ATOM 114 CZ TYR A 11 -7.788 -4.992 -9.144 1.00 0.00 C ATOM 115 OH TYR A 11 -7.961 -6.127 -9.907 1.00 0.00 O ATOM 0 H TYR A 11 -8.188 1.161 -6.450 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.416 -1.567 -6.684 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.739 -0.678 -7.336 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.628 -1.665 -5.892 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.073 -1.608 -9.345 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.842 -4.031 -6.019 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.388 -3.650 -10.716 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.157 -6.074 -7.391 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.734 -6.917 -9.374 1.00 0.00 H new ATOM 125 N PRO A 12 -9.824 -0.600 -4.220 1.00 0.00 N ATOM 126 CA PRO A 12 -10.044 -0.584 -2.757 1.00 0.00 C ATOM 127 C PRO A 12 -10.311 -2.001 -2.240 1.00 0.00 C ATOM 128 O PRO A 12 -11.421 -2.492 -2.307 1.00 0.00 O ATOM 129 CB PRO A 12 -11.295 0.278 -2.593 1.00 0.00 C ATOM 130 CG PRO A 12 -12.042 0.223 -3.948 1.00 0.00 C ATOM 131 CD PRO A 12 -11.002 -0.187 -5.009 1.00 0.00 C ATOM 0 HA PRO A 12 -9.185 -0.206 -2.203 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.924 -0.099 -1.787 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.030 1.304 -2.337 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.861 -0.496 -3.910 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.479 1.192 -4.189 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.369 -1.002 -5.633 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.764 0.642 -5.675 1.00 0.00 H new ATOM 139 N LYS A 13 -9.313 -2.666 -1.728 1.00 0.00 N ATOM 140 CA LYS A 13 -9.535 -4.047 -1.220 1.00 0.00 C ATOM 141 C LYS A 13 -8.283 -4.531 -0.492 1.00 0.00 C ATOM 142 O LYS A 13 -7.317 -4.936 -1.106 1.00 0.00 O ATOM 143 CB LYS A 13 -9.838 -4.985 -2.393 1.00 0.00 C ATOM 144 CG LYS A 13 -9.222 -4.426 -3.678 1.00 0.00 C ATOM 145 CD LYS A 13 -9.358 -5.455 -4.803 1.00 0.00 C ATOM 146 CE LYS A 13 -10.097 -4.827 -5.987 1.00 0.00 C ATOM 147 NZ LYS A 13 -11.527 -5.245 -5.958 1.00 0.00 N ATOM 0 H LYS A 13 -8.359 -2.315 -1.640 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.379 -4.046 -0.530 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.437 -5.978 -2.189 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.916 -5.095 -2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.720 -3.498 -3.958 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.171 -4.187 -3.515 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.372 -5.798 -5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.901 -6.330 -4.445 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.024 -3.740 -5.940 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.635 -5.138 -6.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.030 -4.819 -6.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.587 -6.281 -6.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.964 -4.927 -5.069 1.00 0.00 H new ATOM 161 N CYS A 14 -8.293 -4.511 0.810 1.00 0.00 N ATOM 162 CA CYS A 14 -7.091 -4.996 1.558 1.00 0.00 C ATOM 163 C CYS A 14 -7.300 -6.459 1.948 1.00 0.00 C ATOM 164 O CYS A 14 -6.834 -6.913 2.974 1.00 0.00 O ATOM 165 CB CYS A 14 -6.821 -4.168 2.831 1.00 0.00 C ATOM 166 SG CYS A 14 -8.266 -3.189 3.310 1.00 0.00 S ATOM 0 H CYS A 14 -9.068 -4.185 1.387 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.227 -4.887 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.546 -4.835 3.648 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.972 -3.505 2.661 1.00 0.00 H new ATOM 171 N ALA A 15 -7.992 -7.203 1.130 1.00 0.00 N ATOM 172 CA ALA A 15 -8.225 -8.639 1.448 1.00 0.00 C ATOM 173 C ALA A 15 -7.191 -9.492 0.710 1.00 0.00 C ATOM 174 O ALA A 15 -7.342 -10.690 0.578 1.00 0.00 O ATOM 175 CB ALA A 15 -9.631 -9.039 1.002 1.00 0.00 C ATOM 0 H ALA A 15 -8.406 -6.879 0.256 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.130 -8.797 2.522 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.801 -10.090 1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.366 -8.428 1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.729 -8.885 -0.073 1.00 0.00 H new ATOM 181 N CYS A 16 -6.140 -8.884 0.229 1.00 0.00 N ATOM 182 CA CYS A 16 -5.099 -9.663 -0.498 1.00 0.00 C ATOM 183 C CYS A 16 -4.087 -10.223 0.501 1.00 0.00 C ATOM 184 O CYS A 16 -3.831 -9.640 1.535 1.00 0.00 O ATOM 185 CB CYS A 16 -4.371 -8.756 -1.491 1.00 0.00 C ATOM 186 SG CYS A 16 -5.554 -8.107 -2.697 1.00 0.00 S ATOM 0 H CYS A 16 -5.958 -7.883 0.308 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.579 -10.481 -1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.887 -7.935 -0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.585 -9.314 -2.001 1.00 0.00 H new ATOM 191 N THR A 17 -3.509 -11.351 0.199 1.00 0.00 N ATOM 192 CA THR A 17 -2.510 -11.948 1.128 1.00 0.00 C ATOM 193 C THR A 17 -1.657 -12.967 0.368 1.00 0.00 C ATOM 194 O THR A 17 -1.124 -13.897 0.940 1.00 0.00 O ATOM 195 CB THR A 17 -3.239 -12.637 2.287 1.00 0.00 C ATOM 196 OG1 THR A 17 -2.298 -13.003 3.285 1.00 0.00 O ATOM 197 CG2 THR A 17 -3.960 -13.886 1.774 1.00 0.00 C ATOM 0 H THR A 17 -3.685 -11.886 -0.651 1.00 0.00 H new ATOM 0 HA THR A 17 -1.864 -11.166 1.527 1.00 0.00 H new ATOM 0 HB THR A 17 -3.972 -11.952 2.713 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.534 -13.452 2.866 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.477 -14.373 2.601 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.684 -13.600 1.011 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.233 -14.575 1.344 1.00 0.00 H new ATOM 205 N MET A 18 -1.527 -12.799 -0.922 1.00 0.00 N ATOM 206 CA MET A 18 -0.713 -13.758 -1.725 1.00 0.00 C ATOM 207 C MET A 18 0.663 -13.153 -2.020 1.00 0.00 C ATOM 208 O MET A 18 1.652 -13.516 -1.417 1.00 0.00 O ATOM 209 CB MET A 18 -1.431 -14.062 -3.043 1.00 0.00 C ATOM 210 CG MET A 18 -1.550 -15.578 -3.222 1.00 0.00 C ATOM 211 SD MET A 18 -2.993 -15.956 -4.248 1.00 0.00 S ATOM 212 CE MET A 18 -4.080 -16.527 -2.918 1.00 0.00 C ATOM 0 H MET A 18 -1.950 -12.038 -1.454 1.00 0.00 H new ATOM 0 HA MET A 18 -0.585 -14.681 -1.159 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.421 -13.606 -3.044 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.880 -13.629 -3.878 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.647 -15.971 -3.688 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.645 -16.063 -2.250 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.045 -16.816 -3.335 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.627 -17.385 -2.421 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.224 -15.724 -2.195 1.00 0.00 H new ATOM 222 N GLU A 19 0.733 -12.239 -2.947 1.00 0.00 N ATOM 223 CA GLU A 19 2.048 -11.615 -3.288 1.00 0.00 C ATOM 224 C GLU A 19 2.762 -11.173 -2.007 1.00 0.00 C ATOM 225 O GLU A 19 2.209 -11.217 -0.926 1.00 0.00 O ATOM 226 CB GLU A 19 1.821 -10.400 -4.190 1.00 0.00 C ATOM 227 CG GLU A 19 2.452 -10.655 -5.561 1.00 0.00 C ATOM 228 CD GLU A 19 1.578 -10.031 -6.652 1.00 0.00 C ATOM 229 OE1 GLU A 19 0.991 -8.995 -6.392 1.00 0.00 O ATOM 230 OE2 GLU A 19 1.514 -10.600 -7.730 1.00 0.00 O ATOM 0 H GLU A 19 -0.062 -11.895 -3.485 1.00 0.00 H new ATOM 0 HA GLU A 19 2.665 -12.346 -3.810 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.753 -10.210 -4.299 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.259 -9.511 -3.737 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.455 -10.229 -5.596 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.555 -11.727 -5.732 1.00 0.00 H new ATOM 237 N TYR A 20 3.993 -10.748 -2.125 1.00 0.00 N ATOM 238 CA TYR A 20 4.756 -10.303 -0.923 1.00 0.00 C ATOM 239 C TYR A 20 5.645 -9.129 -1.297 1.00 0.00 C ATOM 240 O TYR A 20 6.831 -9.114 -1.034 1.00 0.00 O ATOM 241 CB TYR A 20 5.630 -11.441 -0.432 1.00 0.00 C ATOM 242 CG TYR A 20 6.427 -10.989 0.769 1.00 0.00 C ATOM 243 CD1 TYR A 20 5.891 -10.045 1.654 1.00 0.00 C ATOM 244 CD2 TYR A 20 7.703 -11.516 0.999 1.00 0.00 C ATOM 245 CE1 TYR A 20 6.631 -9.628 2.768 1.00 0.00 C ATOM 246 CE2 TYR A 20 8.444 -11.099 2.112 1.00 0.00 C ATOM 247 CZ TYR A 20 7.907 -10.157 2.997 1.00 0.00 C ATOM 248 OH TYR A 20 8.636 -9.748 4.095 1.00 0.00 O ATOM 0 H TYR A 20 4.504 -10.690 -3.006 1.00 0.00 H new ATOM 0 HA TYR A 20 4.058 -10.006 -0.140 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.012 -12.299 -0.168 1.00 0.00 H new ATOM 0 HB3 TYR A 20 6.303 -11.764 -1.226 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.906 -9.638 1.477 1.00 0.00 H new ATOM 0 HD2 TYR A 20 8.117 -12.245 0.318 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.218 -8.899 3.450 1.00 0.00 H new ATOM 0 HE2 TYR A 20 9.430 -11.504 2.287 1.00 0.00 H new ATOM 0 HH TYR A 20 9.499 -10.213 4.106 1.00 0.00 H new ATOM 258 N ARG A 21 5.072 -8.154 -1.912 1.00 0.00 N ATOM 259 CA ARG A 21 5.850 -6.954 -2.331 1.00 0.00 C ATOM 260 C ARG A 21 5.912 -5.949 -1.172 1.00 0.00 C ATOM 261 O ARG A 21 4.908 -5.372 -0.808 1.00 0.00 O ATOM 262 CB ARG A 21 5.155 -6.304 -3.529 1.00 0.00 C ATOM 263 CG ARG A 21 5.079 -7.309 -4.680 1.00 0.00 C ATOM 264 CD ARG A 21 6.493 -7.664 -5.137 1.00 0.00 C ATOM 265 NE ARG A 21 6.782 -9.087 -4.804 1.00 0.00 N ATOM 266 CZ ARG A 21 7.825 -9.676 -5.320 1.00 0.00 C ATOM 267 NH1 ARG A 21 7.806 -10.063 -6.565 1.00 0.00 N ATOM 268 NH2 ARG A 21 8.888 -9.878 -4.589 1.00 0.00 N ATOM 0 H ARG A 21 4.081 -8.127 -2.151 1.00 0.00 H new ATOM 0 HA ARG A 21 6.863 -7.251 -2.605 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.153 -5.978 -3.249 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.703 -5.416 -3.843 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.552 -8.208 -4.359 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.512 -6.887 -5.510 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.590 -7.504 -6.211 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.218 -7.011 -4.651 1.00 0.00 H new ATOM 0 HE ARG A 21 6.165 -9.600 -4.174 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.975 -9.905 -7.136 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.622 -10.524 -6.968 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.902 -9.575 -3.615 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.704 -10.339 -4.992 1.00 0.00 H new ATOM 282 N PRO A 22 7.092 -5.765 -0.624 1.00 0.00 N ATOM 283 CA PRO A 22 7.307 -4.830 0.495 1.00 0.00 C ATOM 284 C PRO A 22 7.378 -3.395 -0.026 1.00 0.00 C ATOM 285 O PRO A 22 8.284 -3.032 -0.749 1.00 0.00 O ATOM 286 CB PRO A 22 8.656 -5.261 1.073 1.00 0.00 C ATOM 287 CG PRO A 22 9.394 -6.013 -0.059 1.00 0.00 C ATOM 288 CD PRO A 22 8.317 -6.462 -1.066 1.00 0.00 C ATOM 0 HA PRO A 22 6.506 -4.853 1.234 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.231 -4.396 1.404 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.519 -5.905 1.942 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.128 -5.366 -0.540 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.937 -6.872 0.336 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.586 -6.186 -2.086 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.186 -7.544 -1.053 1.00 0.00 H new ATOM 296 N LEU A 23 6.432 -2.577 0.335 1.00 0.00 N ATOM 297 CA LEU A 23 6.452 -1.170 -0.143 1.00 0.00 C ATOM 298 C LEU A 23 6.566 -0.235 1.060 1.00 0.00 C ATOM 299 O LEU A 23 5.847 -0.368 2.027 1.00 0.00 O ATOM 300 CB LEU A 23 5.157 -0.862 -0.902 1.00 0.00 C ATOM 301 CG LEU A 23 4.760 -2.060 -1.773 1.00 0.00 C ATOM 302 CD1 LEU A 23 3.256 -2.311 -1.635 1.00 0.00 C ATOM 303 CD2 LEU A 23 5.094 -1.754 -3.235 1.00 0.00 C ATOM 0 H LEU A 23 5.647 -2.821 0.939 1.00 0.00 H new ATOM 0 HA LEU A 23 7.303 -1.025 -0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.358 -0.635 -0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.293 0.022 -1.525 1.00 0.00 H new ATOM 0 HG LEU A 23 5.308 -2.946 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.971 -3.162 -2.253 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.017 -2.523 -0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.708 -1.427 -1.960 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.813 -2.603 -3.858 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.543 -0.870 -3.557 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.164 -1.570 -3.333 1.00 0.00 H new ATOM 315 N CYS A 24 7.458 0.713 1.007 1.00 0.00 N ATOM 316 CA CYS A 24 7.606 1.653 2.150 1.00 0.00 C ATOM 317 C CYS A 24 6.652 2.828 1.941 1.00 0.00 C ATOM 318 O CYS A 24 7.004 3.834 1.360 1.00 0.00 O ATOM 319 CB CYS A 24 9.050 2.161 2.218 1.00 0.00 C ATOM 320 SG CYS A 24 9.271 3.148 3.720 1.00 0.00 S ATOM 0 H CYS A 24 8.090 0.877 0.223 1.00 0.00 H new ATOM 0 HA CYS A 24 7.369 1.144 3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.743 1.320 2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.277 2.762 1.338 1.00 0.00 H new ATOM 325 N GLY A 25 5.437 2.699 2.403 1.00 0.00 N ATOM 326 CA GLY A 25 4.447 3.796 2.222 1.00 0.00 C ATOM 327 C GLY A 25 4.981 5.085 2.838 1.00 0.00 C ATOM 328 O GLY A 25 5.718 5.058 3.805 1.00 0.00 O ATOM 0 H GLY A 25 5.088 1.879 2.899 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.247 3.946 1.161 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.501 3.524 2.690 1.00 0.00 H new ATOM 332 N SER A 26 4.615 6.216 2.285 1.00 0.00 N ATOM 333 CA SER A 26 5.101 7.519 2.834 1.00 0.00 C ATOM 334 C SER A 26 4.862 7.579 4.348 1.00 0.00 C ATOM 335 O SER A 26 5.442 8.390 5.041 1.00 0.00 O ATOM 336 CB SER A 26 4.346 8.666 2.165 1.00 0.00 C ATOM 337 OG SER A 26 4.357 9.799 3.024 1.00 0.00 O ATOM 0 H SER A 26 3.999 6.292 1.475 1.00 0.00 H new ATOM 0 HA SER A 26 6.169 7.608 2.635 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.810 8.914 1.210 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.320 8.366 1.952 1.00 0.00 H new ATOM 0 HG SER A 26 4.018 10.580 2.539 1.00 0.00 H new ATOM 343 N ASP A 27 4.011 6.733 4.869 1.00 0.00 N ATOM 344 CA ASP A 27 3.738 6.752 6.337 1.00 0.00 C ATOM 345 C ASP A 27 4.858 6.031 7.096 1.00 0.00 C ATOM 346 O ASP A 27 4.705 5.678 8.248 1.00 0.00 O ATOM 347 CB ASP A 27 2.413 6.040 6.618 1.00 0.00 C ATOM 348 CG ASP A 27 2.574 4.543 6.346 1.00 0.00 C ATOM 349 OD1 ASP A 27 3.167 4.206 5.334 1.00 0.00 O ATOM 350 OD2 ASP A 27 2.104 3.759 7.154 1.00 0.00 O ATOM 0 H ASP A 27 3.494 6.030 4.341 1.00 0.00 H new ATOM 0 HA ASP A 27 3.686 7.789 6.670 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.112 6.203 7.653 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.625 6.453 5.988 1.00 0.00 H new ATOM 355 N ASN A 28 5.981 5.809 6.469 1.00 0.00 N ATOM 356 CA ASN A 28 7.095 5.115 7.169 1.00 0.00 C ATOM 357 C ASN A 28 6.672 3.689 7.519 1.00 0.00 C ATOM 358 O ASN A 28 7.020 3.171 8.561 1.00 0.00 O ATOM 359 CB ASN A 28 7.428 5.868 8.454 1.00 0.00 C ATOM 360 CG ASN A 28 8.912 6.231 8.462 1.00 0.00 C ATOM 361 OD1 ASN A 28 9.298 7.257 7.939 1.00 0.00 O ATOM 362 ND2 ASN A 28 9.769 5.429 9.033 1.00 0.00 N ATOM 0 H ASN A 28 6.174 6.078 5.504 1.00 0.00 H new ATOM 0 HA ASN A 28 7.969 5.086 6.519 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.822 6.771 8.527 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.189 5.253 9.321 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.761 5.664 9.040 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.446 4.567 9.473 1.00 0.00 H new ATOM 369 N LYS A 29 5.918 3.046 6.670 1.00 0.00 N ATOM 370 CA LYS A 29 5.484 1.661 6.986 1.00 0.00 C ATOM 371 C LYS A 29 5.720 0.746 5.788 1.00 0.00 C ATOM 372 O LYS A 29 5.940 1.195 4.682 1.00 0.00 O ATOM 373 CB LYS A 29 3.998 1.665 7.333 1.00 0.00 C ATOM 374 CG LYS A 29 3.692 0.466 8.223 1.00 0.00 C ATOM 375 CD LYS A 29 3.214 0.949 9.594 1.00 0.00 C ATOM 376 CE LYS A 29 4.124 0.378 10.683 1.00 0.00 C ATOM 377 NZ LYS A 29 5.128 1.406 11.084 1.00 0.00 N ATOM 0 H LYS A 29 5.587 3.418 5.780 1.00 0.00 H new ATOM 0 HA LYS A 29 6.063 1.292 7.833 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.734 2.591 7.844 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.399 1.621 6.423 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.927 -0.157 7.759 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.582 -0.153 8.335 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.224 2.038 9.631 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.184 0.634 9.764 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.531 0.078 11.547 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.629 -0.516 10.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.746 1.017 11.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.702 1.672 10.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.637 2.247 11.449 1.00 0.00 H new ATOM 391 N THR A 30 5.671 -0.540 6.003 1.00 0.00 N ATOM 392 CA THR A 30 5.885 -1.492 4.882 1.00 0.00 C ATOM 393 C THR A 30 4.587 -2.261 4.620 1.00 0.00 C ATOM 394 O THR A 30 3.918 -2.697 5.535 1.00 0.00 O ATOM 395 CB THR A 30 7.000 -2.475 5.246 1.00 0.00 C ATOM 396 OG1 THR A 30 8.247 -1.791 5.255 1.00 0.00 O ATOM 397 CG2 THR A 30 7.044 -3.601 4.212 1.00 0.00 C ATOM 0 H THR A 30 5.491 -0.971 6.910 1.00 0.00 H new ATOM 0 HA THR A 30 6.172 -0.942 3.986 1.00 0.00 H new ATOM 0 HB THR A 30 6.808 -2.896 6.233 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.417 -1.433 6.151 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.838 -4.302 4.471 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.088 -4.124 4.202 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.238 -3.181 3.225 1.00 0.00 H new ATOM 405 N TYR A 31 4.221 -2.420 3.377 1.00 0.00 N ATOM 406 CA TYR A 31 2.967 -3.146 3.053 1.00 0.00 C ATOM 407 C TYR A 31 3.300 -4.487 2.393 1.00 0.00 C ATOM 408 O TYR A 31 4.362 -4.667 1.829 1.00 0.00 O ATOM 409 CB TYR A 31 2.146 -2.283 2.102 1.00 0.00 C ATOM 410 CG TYR A 31 1.564 -1.125 2.877 1.00 0.00 C ATOM 411 CD1 TYR A 31 0.891 -1.362 4.080 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.698 0.185 2.396 1.00 0.00 C ATOM 413 CE1 TYR A 31 0.353 -0.293 4.807 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.161 1.255 3.123 1.00 0.00 C ATOM 415 CZ TYR A 31 0.487 1.016 4.327 1.00 0.00 C ATOM 416 OH TYR A 31 -0.041 2.073 5.042 1.00 0.00 O ATOM 0 H TYR A 31 4.742 -2.075 2.570 1.00 0.00 H new ATOM 0 HA TYR A 31 2.398 -3.341 3.962 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.772 -1.916 1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.349 -2.873 1.649 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.786 -2.372 4.449 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.215 0.369 1.466 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.165 -0.478 5.737 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.267 2.265 2.755 1.00 0.00 H new ATOM 0 HH TYR A 31 0.669 2.716 5.248 1.00 0.00 H new ATOM 426 N GLY A 32 2.401 -5.433 2.469 1.00 0.00 N ATOM 427 CA GLY A 32 2.663 -6.768 1.859 1.00 0.00 C ATOM 428 C GLY A 32 2.551 -6.679 0.336 1.00 0.00 C ATOM 429 O GLY A 32 3.111 -7.487 -0.381 1.00 0.00 O ATOM 0 H GLY A 32 1.495 -5.338 2.928 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.657 -7.116 2.139 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.950 -7.498 2.242 1.00 0.00 H new ATOM 433 N ASN A 33 1.837 -5.710 -0.169 1.00 0.00 N ATOM 434 CA ASN A 33 1.703 -5.589 -1.648 1.00 0.00 C ATOM 435 C ASN A 33 0.925 -4.322 -1.996 1.00 0.00 C ATOM 436 O ASN A 33 0.406 -3.637 -1.138 1.00 0.00 O ATOM 437 CB ASN A 33 0.955 -6.805 -2.198 1.00 0.00 C ATOM 438 CG ASN A 33 -0.218 -7.148 -1.279 1.00 0.00 C ATOM 439 OD1 ASN A 33 -1.057 -6.313 -1.011 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.311 -8.349 -0.782 1.00 0.00 N ATOM 0 H ASN A 33 1.344 -5.002 0.374 1.00 0.00 H new ATOM 0 HA ASN A 33 2.697 -5.538 -2.092 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.592 -6.596 -3.204 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.631 -7.656 -2.273 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.089 -8.588 -0.167 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.394 -9.050 -1.008 1.00 0.00 H new ATOM 447 N LYS A 34 0.843 -4.010 -3.258 1.00 0.00 N ATOM 448 CA LYS A 34 0.103 -2.792 -3.686 1.00 0.00 C ATOM 449 C LYS A 34 -1.379 -2.954 -3.353 1.00 0.00 C ATOM 450 O LYS A 34 -2.128 -2.000 -3.348 1.00 0.00 O ATOM 451 CB LYS A 34 0.285 -2.597 -5.198 1.00 0.00 C ATOM 452 CG LYS A 34 -0.837 -1.714 -5.758 1.00 0.00 C ATOM 453 CD LYS A 34 -1.979 -2.601 -6.259 1.00 0.00 C ATOM 454 CE LYS A 34 -1.672 -3.073 -7.681 1.00 0.00 C ATOM 455 NZ LYS A 34 -0.597 -4.105 -7.645 1.00 0.00 N ATOM 0 H LYS A 34 1.260 -4.550 -4.016 1.00 0.00 H new ATOM 0 HA LYS A 34 0.491 -1.919 -3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.253 -2.138 -5.399 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.281 -3.565 -5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.200 -1.035 -4.986 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.457 -1.097 -6.572 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.104 -3.459 -5.599 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.918 -2.047 -6.243 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.571 -3.485 -8.140 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.359 -2.229 -8.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.597 -4.638 -8.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.325 -3.641 -7.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.768 -4.757 -6.853 1.00 0.00 H new ATOM 469 N CYS A 35 -1.810 -4.149 -3.065 1.00 0.00 N ATOM 470 CA CYS A 35 -3.240 -4.349 -2.725 1.00 0.00 C ATOM 471 C CYS A 35 -3.489 -3.758 -1.338 1.00 0.00 C ATOM 472 O CYS A 35 -4.513 -3.155 -1.071 1.00 0.00 O ATOM 473 CB CYS A 35 -3.543 -5.845 -2.726 1.00 0.00 C ATOM 474 SG CYS A 35 -5.329 -6.102 -2.580 1.00 0.00 S ATOM 0 H CYS A 35 -1.235 -4.991 -3.051 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.886 -3.857 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.174 -6.301 -3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.026 -6.332 -1.899 1.00 0.00 H new ATOM 479 N ASN A 36 -2.536 -3.897 -0.463 1.00 0.00 N ATOM 480 CA ASN A 36 -2.684 -3.322 0.896 1.00 0.00 C ATOM 481 C ASN A 36 -2.386 -1.830 0.797 1.00 0.00 C ATOM 482 O ASN A 36 -2.833 -1.028 1.595 1.00 0.00 O ATOM 483 CB ASN A 36 -1.678 -3.990 1.833 1.00 0.00 C ATOM 484 CG ASN A 36 -2.374 -4.404 3.132 1.00 0.00 C ATOM 485 OD1 ASN A 36 -1.909 -4.093 4.210 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.479 -5.097 3.074 1.00 0.00 N ATOM 0 H ASN A 36 -1.658 -4.387 -0.633 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.689 -3.484 1.284 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.241 -4.864 1.349 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.859 -3.304 2.051 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.951 -5.377 3.934 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.870 -5.359 2.169 1.00 0.00 H new ATOM 493 N PHE A 37 -1.631 -1.461 -0.202 1.00 0.00 N ATOM 494 CA PHE A 37 -1.281 -0.033 -0.406 1.00 0.00 C ATOM 495 C PHE A 37 -2.512 0.715 -0.914 1.00 0.00 C ATOM 496 O PHE A 37 -2.725 1.865 -0.594 1.00 0.00 O ATOM 497 CB PHE A 37 -0.154 0.050 -1.440 1.00 0.00 C ATOM 498 CG PHE A 37 0.257 1.487 -1.653 1.00 0.00 C ATOM 499 CD1 PHE A 37 -0.400 2.271 -2.608 1.00 0.00 C ATOM 500 CD2 PHE A 37 1.304 2.031 -0.900 1.00 0.00 C ATOM 501 CE1 PHE A 37 -0.009 3.601 -2.813 1.00 0.00 C ATOM 502 CE2 PHE A 37 1.694 3.359 -1.104 1.00 0.00 C ATOM 503 CZ PHE A 37 1.038 4.145 -2.060 1.00 0.00 C ATOM 0 H PHE A 37 -1.238 -2.100 -0.893 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.952 0.417 0.531 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.702 -0.534 -1.102 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.484 -0.385 -2.384 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.209 1.851 -3.187 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.810 1.426 -0.162 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.515 4.206 -3.551 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.502 3.779 -0.523 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.340 5.170 -2.216 1.00 0.00 H new ATOM 513 N CYS A 38 -3.331 0.066 -1.694 1.00 0.00 N ATOM 514 CA CYS A 38 -4.553 0.738 -2.212 1.00 0.00 C ATOM 515 C CYS A 38 -5.633 0.747 -1.135 1.00 0.00 C ATOM 516 O CYS A 38 -6.558 1.530 -1.182 1.00 0.00 O ATOM 517 CB CYS A 38 -5.076 -0.001 -3.440 1.00 0.00 C ATOM 518 SG CYS A 38 -5.122 1.136 -4.842 1.00 0.00 S ATOM 0 H CYS A 38 -3.206 -0.901 -1.995 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.300 1.762 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.434 -0.852 -3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.073 -0.396 -3.244 1.00 0.00 H new ATOM 523 N CYS A 39 -5.532 -0.110 -0.159 1.00 0.00 N ATOM 524 CA CYS A 39 -6.569 -0.111 0.906 1.00 0.00 C ATOM 525 C CYS A 39 -6.392 1.143 1.759 1.00 0.00 C ATOM 526 O CYS A 39 -7.344 1.784 2.155 1.00 0.00 O ATOM 527 CB CYS A 39 -6.417 -1.351 1.786 1.00 0.00 C ATOM 528 SG CYS A 39 -7.631 -1.281 3.128 1.00 0.00 S ATOM 0 H CYS A 39 -4.788 -0.800 -0.053 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.560 -0.122 0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.565 -2.253 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.408 -1.400 2.195 1.00 0.00 H new ATOM 533 N ALA A 40 -5.170 1.496 2.043 1.00 0.00 N ATOM 534 CA ALA A 40 -4.918 2.706 2.874 1.00 0.00 C ATOM 535 C ALA A 40 -4.933 3.965 2.001 1.00 0.00 C ATOM 536 O ALA A 40 -5.200 5.050 2.477 1.00 0.00 O ATOM 537 CB ALA A 40 -3.556 2.577 3.556 1.00 0.00 C ATOM 0 H ALA A 40 -4.334 0.999 1.736 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.703 2.789 3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.369 3.461 4.165 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.550 1.691 4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.777 2.486 2.799 1.00 0.00 H new ATOM 543 N VAL A 41 -4.648 3.842 0.733 1.00 0.00 N ATOM 544 CA VAL A 41 -4.651 5.052 -0.139 1.00 0.00 C ATOM 545 C VAL A 41 -6.088 5.440 -0.466 1.00 0.00 C ATOM 546 O VAL A 41 -6.457 6.596 -0.418 1.00 0.00 O ATOM 547 CB VAL A 41 -3.896 4.769 -1.441 1.00 0.00 C ATOM 548 CG1 VAL A 41 -3.873 6.033 -2.303 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.461 4.350 -1.121 1.00 0.00 C ATOM 0 H VAL A 41 -4.415 2.965 0.266 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.158 5.868 0.389 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.398 3.966 -1.981 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.336 5.832 -3.230 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.895 6.334 -2.534 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.372 6.835 -1.760 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.925 4.149 -2.049 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.960 5.152 -0.579 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.473 3.450 -0.507 1.00 0.00 H new ATOM 559 N VAL A 42 -6.901 4.486 -0.799 1.00 0.00 N ATOM 560 CA VAL A 42 -8.312 4.808 -1.128 1.00 0.00 C ATOM 561 C VAL A 42 -9.057 5.164 0.158 1.00 0.00 C ATOM 562 O VAL A 42 -10.049 5.866 0.134 1.00 0.00 O ATOM 563 CB VAL A 42 -8.978 3.606 -1.796 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.385 3.998 -2.248 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.150 3.178 -3.011 1.00 0.00 C ATOM 0 H VAL A 42 -6.652 3.499 -0.858 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.342 5.654 -1.815 1.00 0.00 H new ATOM 0 HB VAL A 42 -9.039 2.778 -1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -10.865 3.144 -2.726 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -10.972 4.307 -1.383 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.323 4.823 -2.958 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -8.623 2.320 -3.490 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.092 4.003 -3.721 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.145 2.905 -2.689 1.00 0.00 H new ATOM 575 N GLU A 43 -8.581 4.700 1.284 1.00 0.00 N ATOM 576 CA GLU A 43 -9.265 5.038 2.564 1.00 0.00 C ATOM 577 C GLU A 43 -8.925 6.487 2.924 1.00 0.00 C ATOM 578 O GLU A 43 -9.690 7.179 3.564 1.00 0.00 O ATOM 579 CB GLU A 43 -8.808 4.069 3.673 1.00 0.00 C ATOM 580 CG GLU A 43 -7.598 4.631 4.429 1.00 0.00 C ATOM 581 CD GLU A 43 -8.084 5.350 5.690 1.00 0.00 C ATOM 582 OE1 GLU A 43 -8.926 6.223 5.562 1.00 0.00 O ATOM 583 OE2 GLU A 43 -7.608 5.013 6.761 1.00 0.00 O ATOM 0 H GLU A 43 -7.756 4.107 1.371 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.345 4.937 2.459 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.628 3.895 4.370 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.552 3.104 3.235 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.914 3.825 4.696 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.045 5.321 3.792 1.00 0.00 H new ATOM 590 N SER A 44 -7.783 6.946 2.490 1.00 0.00 N ATOM 591 CA SER A 44 -7.380 8.349 2.773 1.00 0.00 C ATOM 592 C SER A 44 -7.803 9.230 1.592 1.00 0.00 C ATOM 593 O SER A 44 -7.777 10.443 1.665 1.00 0.00 O ATOM 594 CB SER A 44 -5.865 8.416 2.954 1.00 0.00 C ATOM 595 OG SER A 44 -5.566 8.629 4.327 1.00 0.00 O ATOM 0 H SER A 44 -7.109 6.405 1.948 1.00 0.00 H new ATOM 0 HA SER A 44 -7.862 8.701 3.685 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.404 7.490 2.609 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.450 9.223 2.350 1.00 0.00 H new ATOM 0 HG SER A 44 -4.704 8.215 4.542 1.00 0.00 H new ATOM 601 N ASN A 45 -8.211 8.621 0.509 1.00 0.00 N ATOM 602 CA ASN A 45 -8.663 9.404 -0.674 1.00 0.00 C ATOM 603 C ASN A 45 -7.536 10.286 -1.218 1.00 0.00 C ATOM 604 O ASN A 45 -7.782 11.350 -1.749 1.00 0.00 O ATOM 605 CB ASN A 45 -9.837 10.288 -0.265 1.00 0.00 C ATOM 606 CG ASN A 45 -11.067 9.923 -1.097 1.00 0.00 C ATOM 607 OD1 ASN A 45 -11.529 8.800 -1.057 1.00 0.00 O ATOM 608 ND2 ASN A 45 -11.622 10.830 -1.854 1.00 0.00 N ATOM 0 H ASN A 45 -8.250 7.608 0.395 1.00 0.00 H new ATOM 0 HA ASN A 45 -8.962 8.707 -1.457 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.051 10.158 0.796 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.584 11.338 -0.413 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -12.443 10.596 -2.412 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.234 11.773 -1.888 1.00 0.00 H new ATOM 615 N GLY A 46 -6.307 9.862 -1.114 1.00 0.00 N ATOM 616 CA GLY A 46 -5.200 10.700 -1.657 1.00 0.00 C ATOM 617 C GLY A 46 -4.217 11.089 -0.550 1.00 0.00 C ATOM 618 O GLY A 46 -3.188 11.680 -0.812 1.00 0.00 O ATOM 0 H GLY A 46 -6.023 8.983 -0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.675 10.153 -2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.611 11.599 -2.117 1.00 0.00 H new ATOM 622 N THR A 47 -4.515 10.775 0.680 1.00 0.00 N ATOM 623 CA THR A 47 -3.580 11.149 1.780 1.00 0.00 C ATOM 624 C THR A 47 -2.396 10.177 1.808 1.00 0.00 C ATOM 625 O THR A 47 -1.299 10.518 1.413 1.00 0.00 O ATOM 626 CB THR A 47 -4.323 11.096 3.118 1.00 0.00 C ATOM 627 OG1 THR A 47 -5.713 11.288 2.891 1.00 0.00 O ATOM 628 CG2 THR A 47 -3.802 12.197 4.039 1.00 0.00 C ATOM 0 H THR A 47 -5.358 10.280 0.971 1.00 0.00 H new ATOM 0 HA THR A 47 -3.207 12.159 1.610 1.00 0.00 H new ATOM 0 HB THR A 47 -4.158 10.126 3.587 1.00 0.00 H new ATOM 0 HG1 THR A 47 -6.192 11.253 3.745 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.333 12.157 4.990 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.736 12.052 4.212 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.966 13.169 3.573 1.00 0.00 H new ATOM 636 N LEU A 48 -2.600 8.975 2.267 1.00 0.00 N ATOM 637 CA LEU A 48 -1.471 7.997 2.313 1.00 0.00 C ATOM 638 C LEU A 48 -0.791 7.931 0.942 1.00 0.00 C ATOM 639 O LEU A 48 -1.406 8.176 -0.077 1.00 0.00 O ATOM 640 CB LEU A 48 -2.004 6.613 2.684 1.00 0.00 C ATOM 641 CG LEU A 48 -0.961 5.877 3.526 1.00 0.00 C ATOM 642 CD1 LEU A 48 -1.267 6.080 5.012 1.00 0.00 C ATOM 643 CD2 LEU A 48 -1.004 4.384 3.196 1.00 0.00 C ATOM 0 H LEU A 48 -3.494 8.625 2.612 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.747 8.319 3.062 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.936 6.707 3.241 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.227 6.043 1.782 1.00 0.00 H new ATOM 0 HG LEU A 48 0.030 6.271 3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.523 5.555 5.612 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.238 7.144 5.247 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.258 5.686 5.237 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.261 3.857 3.795 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.996 3.990 3.419 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.786 4.239 2.138 1.00 0.00 H new ATOM 655 N THR A 49 0.476 7.605 0.905 1.00 0.00 N ATOM 656 CA THR A 49 1.182 7.531 -0.407 1.00 0.00 C ATOM 657 C THR A 49 2.307 6.493 -0.353 1.00 0.00 C ATOM 658 O THR A 49 2.302 5.592 0.461 1.00 0.00 O ATOM 659 CB THR A 49 1.774 8.902 -0.749 1.00 0.00 C ATOM 660 OG1 THR A 49 2.859 9.181 0.126 1.00 0.00 O ATOM 661 CG2 THR A 49 0.697 9.975 -0.592 1.00 0.00 C ATOM 0 H THR A 49 1.048 7.388 1.721 1.00 0.00 H new ATOM 0 HA THR A 49 0.465 7.236 -1.173 1.00 0.00 H new ATOM 0 HB THR A 49 2.132 8.898 -1.778 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.239 10.057 -0.093 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.117 10.951 -0.835 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.132 9.759 -1.265 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.337 9.981 0.437 1.00 0.00 H new ATOM 669 N LEU A 50 3.265 6.623 -1.230 1.00 0.00 N ATOM 670 CA LEU A 50 4.412 5.666 -1.280 1.00 0.00 C ATOM 671 C LEU A 50 5.668 6.369 -0.755 1.00 0.00 C ATOM 672 O LEU A 50 5.698 7.578 -0.631 1.00 0.00 O ATOM 673 CB LEU A 50 4.634 5.238 -2.737 1.00 0.00 C ATOM 674 CG LEU A 50 5.510 3.984 -2.798 1.00 0.00 C ATOM 675 CD1 LEU A 50 4.749 2.795 -2.207 1.00 0.00 C ATOM 676 CD2 LEU A 50 5.856 3.688 -4.258 1.00 0.00 C ATOM 0 H LEU A 50 3.303 7.366 -1.928 1.00 0.00 H new ATOM 0 HA LEU A 50 4.201 4.789 -0.667 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.674 5.042 -3.215 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.108 6.048 -3.292 1.00 0.00 H new ATOM 0 HG LEU A 50 6.423 4.148 -2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 50 5.375 1.904 -2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.493 3.007 -1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.836 2.626 -2.779 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.480 2.796 -4.310 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.939 3.523 -4.823 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.396 4.534 -4.683 1.00 0.00 H new ATOM 688 N SER A 51 6.704 5.635 -0.435 1.00 0.00 N ATOM 689 CA SER A 51 7.933 6.302 0.090 1.00 0.00 C ATOM 690 C SER A 51 9.212 5.577 -0.360 1.00 0.00 C ATOM 691 O SER A 51 10.274 6.165 -0.383 1.00 0.00 O ATOM 692 CB SER A 51 7.884 6.314 1.617 1.00 0.00 C ATOM 693 OG SER A 51 8.195 7.620 2.085 1.00 0.00 O ATOM 0 H SER A 51 6.753 4.619 -0.513 1.00 0.00 H new ATOM 0 HA SER A 51 7.959 7.317 -0.306 1.00 0.00 H new ATOM 0 HB2 SER A 51 6.894 6.017 1.963 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.593 5.592 2.021 1.00 0.00 H new ATOM 0 HG SER A 51 8.320 7.598 3.057 1.00 0.00 H new ATOM 699 N HIS A 52 9.143 4.317 -0.704 1.00 0.00 N ATOM 700 CA HIS A 52 10.388 3.611 -1.122 1.00 0.00 C ATOM 701 C HIS A 52 10.081 2.137 -1.410 1.00 0.00 C ATOM 702 O HIS A 52 9.911 1.338 -0.511 1.00 0.00 O ATOM 703 CB HIS A 52 11.431 3.739 0.005 1.00 0.00 C ATOM 704 CG HIS A 52 12.344 2.538 0.036 1.00 0.00 C ATOM 705 ND1 HIS A 52 12.321 1.623 1.078 1.00 0.00 N ATOM 706 CD2 HIS A 52 13.300 2.085 -0.839 1.00 0.00 C ATOM 707 CE1 HIS A 52 13.235 0.676 0.806 1.00 0.00 C ATOM 708 NE2 HIS A 52 13.861 0.908 -0.351 1.00 0.00 N ATOM 0 H HIS A 52 8.292 3.755 -0.714 1.00 0.00 H new ATOM 0 HA HIS A 52 10.784 4.059 -2.033 1.00 0.00 H new ATOM 0 HB2 HIS A 52 12.020 4.644 -0.141 1.00 0.00 H new ATOM 0 HB3 HIS A 52 10.924 3.840 0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 52 13.575 2.568 -1.765 1.00 0.00 H new ATOM 0 HE1 HIS A 52 13.439 -0.170 1.445 1.00 0.00 H new ATOM 0 HE2 HIS A 52 14.593 0.344 -0.784 1.00 0.00 H new ATOM 716 N PHE A 53 10.026 1.776 -2.661 1.00 0.00 N ATOM 717 CA PHE A 53 9.749 0.357 -3.026 1.00 0.00 C ATOM 718 C PHE A 53 10.742 -0.557 -2.298 1.00 0.00 C ATOM 719 O PHE A 53 11.901 -0.631 -2.651 1.00 0.00 O ATOM 720 CB PHE A 53 9.923 0.187 -4.538 1.00 0.00 C ATOM 721 CG PHE A 53 8.604 -0.185 -5.170 1.00 0.00 C ATOM 722 CD1 PHE A 53 7.409 0.329 -4.657 1.00 0.00 C ATOM 723 CD2 PHE A 53 8.579 -1.045 -6.276 1.00 0.00 C ATOM 724 CE1 PHE A 53 6.187 -0.018 -5.245 1.00 0.00 C ATOM 725 CE2 PHE A 53 7.357 -1.391 -6.865 1.00 0.00 C ATOM 726 CZ PHE A 53 6.161 -0.877 -6.350 1.00 0.00 C ATOM 0 H PHE A 53 10.162 2.406 -3.452 1.00 0.00 H new ATOM 0 HA PHE A 53 8.731 0.094 -2.738 1.00 0.00 H new ATOM 0 HB2 PHE A 53 10.297 1.112 -4.976 1.00 0.00 H new ATOM 0 HB3 PHE A 53 10.665 -0.585 -4.743 1.00 0.00 H new ATOM 0 HD1 PHE A 53 7.429 0.994 -3.806 1.00 0.00 H new ATOM 0 HD2 PHE A 53 9.502 -1.441 -6.674 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.264 0.377 -4.846 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.337 -2.055 -7.717 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.218 -1.143 -6.805 1.00 0.00 H new ATOM 736 N GLY A 54 10.299 -1.253 -1.286 1.00 0.00 N ATOM 737 CA GLY A 54 11.224 -2.160 -0.544 1.00 0.00 C ATOM 738 C GLY A 54 10.988 -2.009 0.962 1.00 0.00 C ATOM 739 O GLY A 54 10.362 -1.070 1.408 1.00 0.00 O ATOM 0 H GLY A 54 9.339 -1.234 -0.941 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.058 -3.194 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 54 12.259 -1.919 -0.787 1.00 0.00 H new ATOM 743 N LYS A 55 11.482 -2.930 1.749 1.00 0.00 N ATOM 744 CA LYS A 55 11.279 -2.835 3.224 1.00 0.00 C ATOM 745 C LYS A 55 12.084 -1.656 3.778 1.00 0.00 C ATOM 746 O LYS A 55 13.286 -1.587 3.622 1.00 0.00 O ATOM 747 CB LYS A 55 11.752 -4.130 3.889 1.00 0.00 C ATOM 748 CG LYS A 55 11.716 -3.969 5.411 1.00 0.00 C ATOM 749 CD LYS A 55 10.385 -3.341 5.833 1.00 0.00 C ATOM 750 CE LYS A 55 9.884 -4.019 7.112 1.00 0.00 C ATOM 751 NZ LYS A 55 10.958 -3.978 8.146 1.00 0.00 N ATOM 0 H LYS A 55 12.015 -3.741 1.435 1.00 0.00 H new ATOM 0 HA LYS A 55 10.220 -2.683 3.434 1.00 0.00 H new ATOM 0 HB2 LYS A 55 11.114 -4.960 3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.764 -4.370 3.562 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.840 -4.939 5.892 1.00 0.00 H new ATOM 0 HG3 LYS A 55 12.545 -3.342 5.740 1.00 0.00 H new ATOM 0 HD2 LYS A 55 10.512 -2.272 6.001 1.00 0.00 H new ATOM 0 HD3 LYS A 55 9.649 -3.453 5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.991 -3.514 7.479 1.00 0.00 H new ATOM 0 HE3 LYS A 55 9.603 -5.051 6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 10.529 -3.996 9.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 11.581 -4.803 8.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 11.514 -3.106 8.035 1.00 0.00 H new ATOM 765 N CYS A 56 11.432 -0.727 4.425 1.00 0.00 N ATOM 766 CA CYS A 56 12.171 0.439 4.985 1.00 0.00 C ATOM 767 C CYS A 56 12.994 -0.014 6.194 1.00 0.00 C ATOM 768 O CYS A 56 12.395 -0.377 7.192 1.00 0.00 O ATOM 769 CB CYS A 56 11.181 1.522 5.417 1.00 0.00 C ATOM 770 SG CYS A 56 11.211 2.879 4.217 1.00 0.00 S ATOM 771 OXT CYS A 56 14.211 0.011 6.099 1.00 0.00 O ATOM 0 H CYS A 56 10.425 -0.726 4.589 1.00 0.00 H new ATOM 0 HA CYS A 56 12.835 0.845 4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 56 10.176 1.105 5.486 1.00 0.00 H new ATOM 0 HB3 CYS A 56 11.441 1.893 6.408 1.00 0.00 H new