USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 ARG N :NH3+ 154:sc= -0.0825 (180deg=-0.628) USER MOD Single : A 10 TYR OH : rot 141:sc= 0.169 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot -15:sc= -0.481 USER MOD Single : A 24 ASN : amide:sc= -0.525 K(o=-0.53,f=-11!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 101:sc= 0.532 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -2.91 K(o=-2.9,f=-5.6!) USER MOD Single : A 44 ASN : amide:sc= -5.23! C(o=-5.2!,f=-9.6!) USER MOD Single : A 46 LYS NZ :NH3+ -161:sc=-0.00518 (180deg=-0.0961) USER MOD Single : A 47 SER OG : rot 89:sc= -0.0191 USER MOD Single : A 54 THR OG1 : rot 107:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.972 -12.770 -1.372 1.00 0.00 N ATOM 2 CA ARG A 1 -7.492 -11.401 -1.049 1.00 0.00 C ATOM 3 C ARG A 1 -8.293 -10.794 0.102 1.00 0.00 C ATOM 4 O ARG A 1 -9.524 -10.818 0.089 1.00 0.00 O ATOM 5 CB ARG A 1 -7.623 -10.531 -2.300 1.00 0.00 C ATOM 6 CG ARG A 1 -9.001 -10.590 -2.941 1.00 0.00 C ATOM 7 CD ARG A 1 -9.546 -9.199 -3.229 1.00 0.00 C ATOM 8 NE ARG A 1 -10.825 -9.247 -3.933 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.946 -9.488 -5.237 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.868 -9.699 -5.982 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.147 -9.517 -5.798 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.759 -12.987 -2.367 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.494 -13.459 -0.757 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.999 -12.823 -1.219 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.450 -11.451 -0.734 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.397 -9.497 -2.039 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.878 -10.845 -3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.947 -11.159 -3.869 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.687 -11.121 -2.281 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.668 -8.656 -2.292 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.824 -8.643 -3.827 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.676 -9.086 -3.394 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.941 -9.677 -5.556 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.966 -9.883 -6.980 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.979 -9.355 -5.231 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.239 -9.702 -6.797 1.00 0.00 H new ATOM 27 N PRO A 2 -7.605 -10.241 1.119 1.00 0.00 N ATOM 28 CA PRO A 2 -8.275 -9.631 2.270 1.00 0.00 C ATOM 29 C PRO A 2 -9.307 -8.586 1.838 1.00 0.00 C ATOM 30 O PRO A 2 -9.038 -7.749 0.980 1.00 0.00 O ATOM 31 CB PRO A 2 -7.135 -8.987 3.064 1.00 0.00 C ATOM 32 CG PRO A 2 -5.886 -9.674 2.615 1.00 0.00 C ATOM 33 CD PRO A 2 -6.137 -10.170 1.217 1.00 0.00 C ATOM 0 HA PRO A 2 -8.836 -10.361 2.854 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.082 -7.915 2.872 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.286 -9.112 4.136 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.040 -8.988 2.635 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.641 -10.502 3.280 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.720 -9.492 0.473 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.679 -11.145 1.052 1.00 0.00 H new ATOM 41 N ASP A 3 -10.500 -8.665 2.420 1.00 0.00 N ATOM 42 CA ASP A 3 -11.598 -7.753 2.085 1.00 0.00 C ATOM 43 C ASP A 3 -11.171 -6.285 2.064 1.00 0.00 C ATOM 44 O ASP A 3 -11.442 -5.575 1.099 1.00 0.00 O ATOM 45 CB ASP A 3 -12.751 -7.939 3.071 1.00 0.00 C ATOM 46 CG ASP A 3 -13.809 -8.894 2.551 1.00 0.00 C ATOM 47 OD1 ASP A 3 -13.618 -10.120 2.685 1.00 0.00 O ATOM 48 OD2 ASP A 3 -14.826 -8.414 2.006 1.00 0.00 O ATOM 0 H ASP A 3 -10.736 -9.356 3.132 1.00 0.00 H new ATOM 0 HA ASP A 3 -11.920 -8.007 1.075 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -12.360 -8.315 4.017 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -13.209 -6.971 3.277 1.00 0.00 H new ATOM 53 N PHE A 4 -10.534 -5.818 3.134 1.00 0.00 N ATOM 54 CA PHE A 4 -10.120 -4.414 3.210 1.00 0.00 C ATOM 55 C PHE A 4 -9.315 -3.992 1.983 1.00 0.00 C ATOM 56 O PHE A 4 -9.255 -2.810 1.648 1.00 0.00 O ATOM 57 CB PHE A 4 -9.318 -4.123 4.482 1.00 0.00 C ATOM 58 CG PHE A 4 -8.339 -5.189 4.883 1.00 0.00 C ATOM 59 CD1 PHE A 4 -8.762 -6.338 5.526 1.00 0.00 C ATOM 60 CD2 PHE A 4 -6.987 -5.024 4.633 1.00 0.00 C ATOM 61 CE1 PHE A 4 -7.856 -7.307 5.907 1.00 0.00 C ATOM 62 CE2 PHE A 4 -6.077 -5.990 5.011 1.00 0.00 C ATOM 63 CZ PHE A 4 -6.513 -7.132 5.648 1.00 0.00 C ATOM 0 H PHE A 4 -10.294 -6.379 3.951 1.00 0.00 H new ATOM 0 HA PHE A 4 -11.038 -3.827 3.240 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -8.775 -3.188 4.343 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -10.016 -3.967 5.304 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -9.813 -6.479 5.732 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.641 -4.129 4.137 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -8.198 -8.201 6.407 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.025 -5.852 4.808 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.803 -7.890 5.944 1.00 0.00 H new ATOM 73 N CYS A 5 -8.723 -4.964 1.298 1.00 0.00 N ATOM 74 CA CYS A 5 -7.946 -4.692 0.093 1.00 0.00 C ATOM 75 C CYS A 5 -8.804 -3.984 -0.943 1.00 0.00 C ATOM 76 O CYS A 5 -8.294 -3.344 -1.863 1.00 0.00 O ATOM 77 CB CYS A 5 -7.408 -5.988 -0.499 1.00 0.00 C ATOM 78 SG CYS A 5 -6.286 -6.900 0.602 1.00 0.00 S ATOM 0 H CYS A 5 -8.766 -5.950 1.557 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.110 -4.049 0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.248 -6.632 -0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -6.883 -5.760 -1.427 1.00 0.00 H new ATOM 83 N LEU A 6 -10.113 -4.114 -0.784 1.00 0.00 N ATOM 84 CA LEU A 6 -11.062 -3.497 -1.701 1.00 0.00 C ATOM 85 C LEU A 6 -11.293 -2.026 -1.349 1.00 0.00 C ATOM 86 O LEU A 6 -11.798 -1.258 -2.168 1.00 0.00 O ATOM 87 CB LEU A 6 -12.394 -4.253 -1.667 1.00 0.00 C ATOM 88 CG LEU A 6 -12.288 -5.776 -1.808 1.00 0.00 C ATOM 89 CD1 LEU A 6 -13.668 -6.412 -1.746 1.00 0.00 C ATOM 90 CD2 LEU A 6 -11.591 -6.143 -3.110 1.00 0.00 C ATOM 0 H LEU A 6 -10.544 -4.643 -0.026 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.642 -3.548 -2.705 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.898 -4.026 -0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -13.028 -3.874 -2.468 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.693 -6.159 -0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -13.575 -7.493 -1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -14.135 -6.176 -0.790 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -14.285 -6.023 -2.556 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.524 -7.228 -3.194 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.161 -5.748 -3.951 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.588 -5.716 -3.119 1.00 0.00 H new ATOM 102 N GLU A 7 -10.926 -1.641 -0.126 1.00 0.00 N ATOM 103 CA GLU A 7 -11.096 -0.262 0.327 1.00 0.00 C ATOM 104 C GLU A 7 -10.047 0.663 -0.291 1.00 0.00 C ATOM 105 O GLU A 7 -8.864 0.566 0.031 1.00 0.00 O ATOM 106 CB GLU A 7 -11.011 -0.187 1.852 1.00 0.00 C ATOM 107 CG GLU A 7 -11.601 1.091 2.430 1.00 0.00 C ATOM 108 CD GLU A 7 -13.118 1.102 2.401 1.00 0.00 C ATOM 109 OE1 GLU A 7 -13.716 0.029 2.177 1.00 0.00 O ATOM 110 OE2 GLU A 7 -13.705 2.184 2.603 1.00 0.00 O ATOM 0 H GLU A 7 -10.510 -2.264 0.566 1.00 0.00 H new ATOM 0 HA GLU A 7 -12.082 0.071 0.002 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.531 -1.044 2.280 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.967 -0.265 2.154 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.261 1.210 3.459 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.225 1.946 1.868 1.00 0.00 H new ATOM 117 N PRO A 8 -10.463 1.580 -1.187 1.00 0.00 N ATOM 118 CA PRO A 8 -9.561 2.515 -1.838 1.00 0.00 C ATOM 119 C PRO A 8 -9.487 3.856 -1.105 1.00 0.00 C ATOM 120 O PRO A 8 -10.394 4.213 -0.354 1.00 0.00 O ATOM 121 CB PRO A 8 -10.203 2.695 -3.216 1.00 0.00 C ATOM 122 CG PRO A 8 -11.653 2.330 -3.051 1.00 0.00 C ATOM 123 CD PRO A 8 -11.839 1.788 -1.651 1.00 0.00 C ATOM 0 HA PRO A 8 -8.534 2.152 -1.866 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.097 3.722 -3.564 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.722 2.056 -3.957 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.287 3.203 -3.210 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.946 1.585 -3.791 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.377 2.491 -1.015 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.409 0.859 -1.651 1.00 0.00 H new ATOM 131 N PRO A 9 -8.403 4.625 -1.325 1.00 0.00 N ATOM 132 CA PRO A 9 -8.221 5.936 -0.691 1.00 0.00 C ATOM 133 C PRO A 9 -9.107 7.005 -1.320 1.00 0.00 C ATOM 134 O PRO A 9 -10.064 6.694 -2.028 1.00 0.00 O ATOM 135 CB PRO A 9 -6.748 6.243 -0.960 1.00 0.00 C ATOM 136 CG PRO A 9 -6.464 5.555 -2.247 1.00 0.00 C ATOM 137 CD PRO A 9 -7.274 4.288 -2.220 1.00 0.00 C ATOM 0 HA PRO A 9 -8.489 5.927 0.366 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.571 7.316 -1.034 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.110 5.870 -0.159 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.744 6.180 -3.095 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.401 5.338 -2.348 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.619 4.010 -3.216 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.694 3.448 -1.837 1.00 0.00 H new ATOM 145 N TYR A 10 -8.772 8.269 -1.073 1.00 0.00 N ATOM 146 CA TYR A 10 -9.530 9.384 -1.625 1.00 0.00 C ATOM 147 C TYR A 10 -8.636 10.602 -1.846 1.00 0.00 C ATOM 148 O TYR A 10 -7.709 10.855 -1.078 1.00 0.00 O ATOM 149 CB TYR A 10 -10.686 9.739 -0.693 1.00 0.00 C ATOM 150 CG TYR A 10 -10.256 10.344 0.628 1.00 0.00 C ATOM 151 CD1 TYR A 10 -9.681 9.558 1.620 1.00 0.00 C ATOM 152 CD2 TYR A 10 -10.438 11.697 0.888 1.00 0.00 C ATOM 153 CE1 TYR A 10 -9.299 10.103 2.832 1.00 0.00 C ATOM 154 CE2 TYR A 10 -10.057 12.252 2.097 1.00 0.00 C ATOM 155 CZ TYR A 10 -9.489 11.451 3.067 1.00 0.00 C ATOM 156 OH TYR A 10 -9.111 11.999 4.272 1.00 0.00 O ATOM 0 H TYR A 10 -7.979 8.545 -0.493 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.929 9.081 -2.593 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -11.347 10.440 -1.203 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -11.268 8.839 -0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.530 8.504 1.441 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.885 12.327 0.133 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.854 9.478 3.592 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.203 13.306 2.281 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.720 12.885 4.120 1.00 0.00 H new ATOM 166 N ALA A 11 -8.923 11.348 -2.910 1.00 0.00 N ATOM 167 CA ALA A 11 -8.153 12.539 -3.245 1.00 0.00 C ATOM 168 C ALA A 11 -8.981 13.799 -3.027 1.00 0.00 C ATOM 169 O ALA A 11 -9.987 14.017 -3.703 1.00 0.00 O ATOM 170 CB ALA A 11 -7.669 12.464 -4.686 1.00 0.00 C ATOM 0 H ALA A 11 -9.686 11.146 -3.556 1.00 0.00 H new ATOM 0 HA ALA A 11 -7.286 12.584 -2.585 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.095 13.360 -4.924 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.038 11.584 -4.813 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.527 12.394 -5.355 1.00 0.00 H new ATOM 176 N GLY A 12 -8.554 14.624 -2.078 1.00 0.00 N ATOM 177 CA GLY A 12 -9.272 15.853 -1.779 1.00 0.00 C ATOM 178 C GLY A 12 -9.163 16.239 -0.318 1.00 0.00 C ATOM 179 O GLY A 12 -9.245 15.383 0.562 1.00 0.00 O ATOM 0 H GLY A 12 -7.723 14.465 -1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.879 16.661 -2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.322 15.732 -2.043 1.00 0.00 H new ATOM 183 N ALA A 13 -8.975 17.527 -0.056 1.00 0.00 N ATOM 184 CA ALA A 13 -8.851 18.010 1.312 1.00 0.00 C ATOM 185 C ALA A 13 -7.643 17.377 1.991 1.00 0.00 C ATOM 186 O ALA A 13 -7.725 16.912 3.128 1.00 0.00 O ATOM 187 CB ALA A 13 -10.123 17.713 2.096 1.00 0.00 C ATOM 0 H ALA A 13 -8.905 18.252 -0.770 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.705 19.090 1.288 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -10.015 18.080 3.117 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.968 18.209 1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -10.297 16.637 2.114 1.00 0.00 H new ATOM 193 N CYS A 14 -6.524 17.352 1.275 1.00 0.00 N ATOM 194 CA CYS A 14 -5.296 16.766 1.787 1.00 0.00 C ATOM 195 C CYS A 14 -4.102 17.263 0.977 1.00 0.00 C ATOM 196 O CYS A 14 -4.270 18.017 0.019 1.00 0.00 O ATOM 197 CB CYS A 14 -5.396 15.243 1.726 1.00 0.00 C ATOM 198 SG CYS A 14 -4.684 14.379 3.162 1.00 0.00 S ATOM 0 H CYS A 14 -6.445 17.734 0.333 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.152 17.068 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.446 14.964 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.894 14.895 0.823 1.00 0.00 H new ATOM 257 N ALA A 19 4.108 8.450 3.937 1.00 0.00 N ATOM 258 CA ALA A 19 4.594 7.789 5.139 1.00 0.00 C ATOM 259 C ALA A 19 4.206 6.314 5.148 1.00 0.00 C ATOM 260 O ALA A 19 4.992 5.458 5.556 1.00 0.00 O ATOM 261 CB ALA A 19 4.053 8.485 6.378 1.00 0.00 C ATOM 0 HA ALA A 19 5.682 7.853 5.145 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.424 7.980 7.270 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.383 9.524 6.385 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.964 8.450 6.368 1.00 0.00 H new ATOM 267 N ARG A 20 2.987 6.025 4.698 1.00 0.00 N ATOM 268 CA ARG A 20 2.493 4.652 4.658 1.00 0.00 C ATOM 269 C ARG A 20 2.102 4.251 3.239 1.00 0.00 C ATOM 270 O ARG A 20 2.262 5.020 2.292 1.00 0.00 O ATOM 271 CB ARG A 20 1.291 4.486 5.596 1.00 0.00 C ATOM 272 CG ARG A 20 1.418 5.255 6.905 1.00 0.00 C ATOM 273 CD ARG A 20 1.291 4.340 8.112 1.00 0.00 C ATOM 274 NE ARG A 20 2.552 4.225 8.842 1.00 0.00 N ATOM 275 CZ ARG A 20 2.900 5.010 9.859 1.00 0.00 C ATOM 276 NH1 ARG A 20 2.093 5.982 10.270 1.00 0.00 N ATOM 277 NH2 ARG A 20 4.065 4.828 10.466 1.00 0.00 N ATOM 0 H ARG A 20 2.325 6.722 4.357 1.00 0.00 H new ATOM 0 HA ARG A 20 3.299 3.998 4.992 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.390 4.816 5.078 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.160 3.427 5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.381 5.765 6.935 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.648 6.025 6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.519 4.723 8.779 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.968 3.351 7.786 1.00 0.00 H new ATOM 0 HE ARG A 20 3.206 3.498 8.554 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.198 6.132 9.805 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.369 6.578 11.050 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.693 4.087 10.153 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.333 5.429 11.246 1.00 0.00 H new ATOM 291 N TYR A 21 1.596 3.032 3.102 1.00 0.00 N ATOM 292 CA TYR A 21 1.183 2.511 1.802 1.00 0.00 C ATOM 293 C TYR A 21 -0.203 1.885 1.881 1.00 0.00 C ATOM 294 O TYR A 21 -0.720 1.634 2.970 1.00 0.00 O ATOM 295 CB TYR A 21 2.186 1.469 1.306 1.00 0.00 C ATOM 296 CG TYR A 21 3.597 1.993 1.158 1.00 0.00 C ATOM 297 CD1 TYR A 21 4.377 2.274 2.273 1.00 0.00 C ATOM 298 CD2 TYR A 21 4.152 2.196 -0.099 1.00 0.00 C ATOM 299 CE1 TYR A 21 5.670 2.744 2.137 1.00 0.00 C ATOM 300 CE2 TYR A 21 5.444 2.663 -0.243 1.00 0.00 C ATOM 301 CZ TYR A 21 6.199 2.936 0.878 1.00 0.00 C ATOM 302 OH TYR A 21 7.486 3.402 0.739 1.00 0.00 O ATOM 0 H TYR A 21 1.461 2.383 3.877 1.00 0.00 H new ATOM 0 HA TYR A 21 1.150 3.345 1.101 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.193 0.628 1.999 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.849 1.085 0.343 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.967 2.123 3.261 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.563 1.985 -0.979 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.263 2.960 3.013 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.860 2.813 -1.228 1.00 0.00 H new ATOM 0 HH TYR A 21 7.705 3.480 -0.213 1.00 0.00 H new ATOM 312 N PHE A 22 -0.794 1.623 0.720 1.00 0.00 N ATOM 313 CA PHE A 22 -2.116 1.004 0.655 1.00 0.00 C ATOM 314 C PHE A 22 -2.195 0.043 -0.517 1.00 0.00 C ATOM 315 O PHE A 22 -1.495 0.201 -1.514 1.00 0.00 O ATOM 316 CB PHE A 22 -3.215 2.052 0.529 1.00 0.00 C ATOM 317 CG PHE A 22 -3.008 3.015 -0.606 1.00 0.00 C ATOM 318 CD1 PHE A 22 -2.177 4.111 -0.459 1.00 0.00 C ATOM 319 CD2 PHE A 22 -3.645 2.818 -1.820 1.00 0.00 C ATOM 320 CE1 PHE A 22 -1.983 4.995 -1.502 1.00 0.00 C ATOM 321 CE2 PHE A 22 -3.456 3.700 -2.867 1.00 0.00 C ATOM 322 CZ PHE A 22 -2.624 4.790 -2.708 1.00 0.00 C ATOM 0 H PHE A 22 -0.380 1.829 -0.189 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.267 0.455 1.585 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.172 1.547 0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.278 2.612 1.462 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.674 4.277 0.482 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.296 1.966 -1.950 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.330 5.846 -1.375 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.959 3.537 -3.809 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.475 5.481 -3.525 1.00 0.00 H new ATOM 332 N TYR A 23 -3.049 -0.957 -0.386 1.00 0.00 N ATOM 333 CA TYR A 23 -3.217 -1.956 -1.441 1.00 0.00 C ATOM 334 C TYR A 23 -4.244 -1.497 -2.469 1.00 0.00 C ATOM 335 O TYR A 23 -5.246 -0.871 -2.125 1.00 0.00 O ATOM 336 CB TYR A 23 -3.632 -3.303 -0.849 1.00 0.00 C ATOM 337 CG TYR A 23 -3.742 -4.394 -1.885 1.00 0.00 C ATOM 338 CD1 TYR A 23 -2.614 -5.082 -2.314 1.00 0.00 C ATOM 339 CD2 TYR A 23 -4.968 -4.734 -2.437 1.00 0.00 C ATOM 340 CE1 TYR A 23 -2.707 -6.079 -3.267 1.00 0.00 C ATOM 341 CE2 TYR A 23 -5.071 -5.732 -3.387 1.00 0.00 C ATOM 342 CZ TYR A 23 -3.938 -6.400 -3.800 1.00 0.00 C ATOM 343 OH TYR A 23 -4.038 -7.394 -4.750 1.00 0.00 O ATOM 0 H TYR A 23 -3.637 -1.104 0.434 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.257 -2.075 -1.943 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.906 -3.600 -0.092 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.591 -3.191 -0.344 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.649 -4.834 -1.896 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.857 -4.210 -2.119 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.821 -6.604 -3.592 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.034 -5.987 -3.804 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.148 -7.598 -5.105 1.00 0.00 H new ATOM 353 N ASN A 24 -3.992 -1.822 -3.731 1.00 0.00 N ATOM 354 CA ASN A 24 -4.890 -1.451 -4.819 1.00 0.00 C ATOM 355 C ASN A 24 -5.501 -2.694 -5.459 1.00 0.00 C ATOM 356 O ASN A 24 -4.850 -3.380 -6.240 1.00 0.00 O ATOM 357 CB ASN A 24 -4.125 -0.639 -5.865 1.00 0.00 C ATOM 358 CG ASN A 24 -5.020 -0.130 -6.975 1.00 0.00 C ATOM 359 OD1 ASN A 24 -6.060 -0.717 -7.266 1.00 0.00 O ATOM 360 ND2 ASN A 24 -4.616 0.965 -7.601 1.00 0.00 N ATOM 0 H ASN A 24 -3.168 -2.345 -4.028 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.699 -0.843 -4.415 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.639 0.207 -5.379 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.336 -1.257 -6.294 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.176 1.355 -8.359 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.745 1.418 -7.325 1.00 0.00 H new ATOM 367 N ALA A 25 -6.752 -2.983 -5.117 1.00 0.00 N ATOM 368 CA ALA A 25 -7.444 -4.152 -5.650 1.00 0.00 C ATOM 369 C ALA A 25 -7.483 -4.148 -7.177 1.00 0.00 C ATOM 370 O ALA A 25 -7.563 -5.202 -7.807 1.00 0.00 O ATOM 371 CB ALA A 25 -8.856 -4.223 -5.090 1.00 0.00 C ATOM 0 H ALA A 25 -7.309 -2.423 -4.472 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.885 -5.035 -5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.364 -5.099 -5.494 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.813 -4.297 -4.003 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.404 -3.324 -5.371 1.00 0.00 H new ATOM 377 N LYS A 26 -7.434 -2.959 -7.769 1.00 0.00 N ATOM 378 CA LYS A 26 -7.481 -2.823 -9.223 1.00 0.00 C ATOM 379 C LYS A 26 -6.092 -2.920 -9.860 1.00 0.00 C ATOM 380 O LYS A 26 -5.976 -3.070 -11.076 1.00 0.00 O ATOM 381 CB LYS A 26 -8.133 -1.492 -9.602 1.00 0.00 C ATOM 382 CG LYS A 26 -9.261 -1.633 -10.611 1.00 0.00 C ATOM 383 CD LYS A 26 -8.751 -2.144 -11.950 1.00 0.00 C ATOM 384 CE LYS A 26 -9.800 -1.998 -13.041 1.00 0.00 C ATOM 385 NZ LYS A 26 -10.238 -3.320 -13.570 1.00 0.00 N ATOM 0 H LYS A 26 -7.362 -2.075 -7.265 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.076 -3.651 -9.608 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.520 -1.017 -8.701 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.372 -0.827 -10.011 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.015 -2.318 -10.222 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.749 -0.668 -10.750 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.853 -1.594 -12.232 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.467 -3.192 -11.856 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.662 -1.461 -12.646 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.396 -1.397 -13.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.953 -3.178 -14.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.420 -3.822 -13.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.647 -3.884 -12.798 1.00 0.00 H new ATOM 399 N ALA A 27 -5.042 -2.828 -9.048 1.00 0.00 N ATOM 400 CA ALA A 27 -3.676 -2.901 -9.563 1.00 0.00 C ATOM 401 C ALA A 27 -2.945 -4.138 -9.048 1.00 0.00 C ATOM 402 O ALA A 27 -1.890 -4.503 -9.565 1.00 0.00 O ATOM 403 CB ALA A 27 -2.907 -1.642 -9.197 1.00 0.00 C ATOM 0 H ALA A 27 -5.109 -2.704 -8.038 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.735 -2.980 -10.649 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.891 -1.710 -9.587 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.404 -0.773 -9.629 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.873 -1.539 -8.112 1.00 0.00 H new ATOM 409 N GLY A 28 -3.508 -4.778 -8.028 1.00 0.00 N ATOM 410 CA GLY A 28 -2.904 -5.958 -7.467 1.00 0.00 C ATOM 411 C GLY A 28 -1.681 -5.671 -6.611 1.00 0.00 C ATOM 412 O GLY A 28 -1.140 -6.575 -5.974 1.00 0.00 O ATOM 0 H GLY A 28 -4.379 -4.492 -7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.644 -6.482 -6.863 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.620 -6.630 -8.277 1.00 0.00 H new ATOM 416 N LEU A 29 -1.245 -4.417 -6.591 1.00 0.00 N ATOM 417 CA LEU A 29 -0.080 -4.023 -5.805 1.00 0.00 C ATOM 418 C LEU A 29 -0.410 -2.835 -4.905 1.00 0.00 C ATOM 419 O LEU A 29 -1.518 -2.298 -4.950 1.00 0.00 O ATOM 420 CB LEU A 29 1.088 -3.669 -6.728 1.00 0.00 C ATOM 421 CG LEU A 29 1.933 -4.860 -7.187 1.00 0.00 C ATOM 422 CD1 LEU A 29 1.502 -5.320 -8.572 1.00 0.00 C ATOM 423 CD2 LEU A 29 3.411 -4.499 -7.180 1.00 0.00 C ATOM 0 H LEU A 29 -1.680 -3.655 -7.110 1.00 0.00 H new ATOM 0 HA LEU A 29 0.206 -4.866 -5.176 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.695 -3.161 -7.608 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.736 -2.960 -6.213 1.00 0.00 H new ATOM 0 HG LEU A 29 1.776 -5.682 -6.489 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.114 -6.167 -8.881 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.454 -5.620 -8.546 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.628 -4.503 -9.282 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.997 -5.357 -7.509 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.584 -3.661 -7.855 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.712 -4.219 -6.171 1.00 0.00 H new ATOM 435 N CYS A 30 0.556 -2.429 -4.088 1.00 0.00 N ATOM 436 CA CYS A 30 0.357 -1.304 -3.182 1.00 0.00 C ATOM 437 C CYS A 30 1.010 -0.042 -3.721 1.00 0.00 C ATOM 438 O CYS A 30 1.791 -0.083 -4.671 1.00 0.00 O ATOM 439 CB CYS A 30 0.909 -1.604 -1.793 1.00 0.00 C ATOM 440 SG CYS A 30 0.829 -3.360 -1.310 1.00 0.00 S ATOM 0 H CYS A 30 1.479 -2.859 -4.034 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.719 -1.144 -3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.947 -1.275 -1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.357 -1.014 -1.061 1.00 0.00 H new ATOM 445 N GLN A 31 0.680 1.081 -3.098 1.00 0.00 N ATOM 446 CA GLN A 31 1.227 2.367 -3.504 1.00 0.00 C ATOM 447 C GLN A 31 1.285 3.339 -2.332 1.00 0.00 C ATOM 448 O GLN A 31 0.398 3.347 -1.472 1.00 0.00 O ATOM 449 CB GLN A 31 0.390 2.965 -4.635 1.00 0.00 C ATOM 450 CG GLN A 31 0.965 4.251 -5.204 1.00 0.00 C ATOM 451 CD GLN A 31 1.601 4.054 -6.569 1.00 0.00 C ATOM 452 OE1 GLN A 31 0.910 4.028 -7.588 1.00 0.00 O ATOM 453 NE2 GLN A 31 2.921 3.914 -6.595 1.00 0.00 N ATOM 0 H GLN A 31 0.035 1.127 -2.309 1.00 0.00 H new ATOM 0 HA GLN A 31 2.244 2.200 -3.858 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.300 2.231 -5.436 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -0.617 3.159 -4.267 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.173 4.996 -5.281 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.710 4.648 -4.514 1.00 0.00 H new ATOM 0 HE21 GLN A 31 3.454 3.942 -5.726 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.402 3.778 -7.484 1.00 0.00 H new ATOM 462 N THR A 32 2.316 4.177 -2.319 1.00 0.00 N ATOM 463 CA THR A 32 2.470 5.179 -1.274 1.00 0.00 C ATOM 464 C THR A 32 1.571 6.382 -1.549 1.00 0.00 C ATOM 465 O THR A 32 1.359 6.763 -2.700 1.00 0.00 O ATOM 466 CB THR A 32 3.939 5.609 -1.147 1.00 0.00 C ATOM 467 OG1 THR A 32 4.309 5.724 0.216 1.00 0.00 O ATOM 468 CG2 THR A 32 4.258 6.932 -1.816 1.00 0.00 C ATOM 0 H THR A 32 3.056 4.181 -3.021 1.00 0.00 H new ATOM 0 HA THR A 32 2.165 4.737 -0.325 1.00 0.00 H new ATOM 0 HB THR A 32 4.502 4.827 -1.656 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.814 4.929 0.486 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.315 7.163 -1.680 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.035 6.864 -2.881 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.654 7.721 -1.368 1.00 0.00 H new ATOM 476 N PHE A 33 1.063 6.988 -0.486 1.00 0.00 N ATOM 477 CA PHE A 33 0.188 8.151 -0.608 1.00 0.00 C ATOM 478 C PHE A 33 0.880 9.296 -1.348 1.00 0.00 C ATOM 479 O PHE A 33 2.033 9.627 -1.065 1.00 0.00 O ATOM 480 CB PHE A 33 -0.261 8.617 0.779 1.00 0.00 C ATOM 481 CG PHE A 33 -1.093 7.593 1.494 1.00 0.00 C ATOM 482 CD1 PHE A 33 -0.493 6.533 2.154 1.00 0.00 C ATOM 483 CD2 PHE A 33 -2.474 7.677 1.485 1.00 0.00 C ATOM 484 CE1 PHE A 33 -1.257 5.578 2.797 1.00 0.00 C ATOM 485 CE2 PHE A 33 -3.242 6.722 2.122 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.633 5.672 2.780 1.00 0.00 C ATOM 0 H PHE A 33 1.241 6.695 0.475 1.00 0.00 H new ATOM 0 HA PHE A 33 -0.685 7.855 -1.190 1.00 0.00 H new ATOM 0 HB2 PHE A 33 0.617 8.850 1.381 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.834 9.539 0.680 1.00 0.00 H new ATOM 0 HD1 PHE A 33 0.584 6.452 2.166 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.956 8.498 0.975 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.777 4.759 3.312 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -4.319 6.797 2.105 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.233 4.926 3.280 1.00 0.00 H new ATOM 496 N ALA A 34 0.159 9.902 -2.288 1.00 0.00 N ATOM 497 CA ALA A 34 0.689 11.015 -3.068 1.00 0.00 C ATOM 498 C ALA A 34 -0.435 11.756 -3.788 1.00 0.00 C ATOM 499 O ALA A 34 -1.582 11.310 -3.790 1.00 0.00 O ATOM 500 CB ALA A 34 1.723 10.517 -4.067 1.00 0.00 C ATOM 0 H ALA A 34 -0.797 9.639 -2.528 1.00 0.00 H new ATOM 0 HA ALA A 34 1.173 11.712 -2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.109 11.359 -4.641 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.542 10.036 -3.533 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.259 9.799 -4.743 1.00 0.00 H new ATOM 506 N TYR A 35 -0.103 12.891 -4.399 1.00 0.00 N ATOM 507 CA TYR A 35 -1.095 13.691 -5.117 1.00 0.00 C ATOM 508 C TYR A 35 -2.269 14.026 -4.204 1.00 0.00 C ATOM 509 O TYR A 35 -3.409 13.639 -4.459 1.00 0.00 O ATOM 510 CB TYR A 35 -1.588 12.945 -6.358 1.00 0.00 C ATOM 511 CG TYR A 35 -2.024 13.860 -7.479 1.00 0.00 C ATOM 512 CD1 TYR A 35 -3.022 14.806 -7.282 1.00 0.00 C ATOM 513 CD2 TYR A 35 -1.434 13.779 -8.734 1.00 0.00 C ATOM 514 CE1 TYR A 35 -3.419 15.647 -8.305 1.00 0.00 C ATOM 515 CE2 TYR A 35 -1.825 14.617 -9.761 1.00 0.00 C ATOM 516 CZ TYR A 35 -2.818 15.548 -9.543 1.00 0.00 C ATOM 517 OH TYR A 35 -3.210 16.383 -10.564 1.00 0.00 O ATOM 0 H TYR A 35 0.841 13.277 -4.412 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.623 14.621 -5.435 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.793 12.294 -6.720 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.423 12.303 -6.078 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -3.495 14.886 -6.314 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.657 13.049 -8.910 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.196 16.378 -8.136 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.355 14.543 -10.730 1.00 0.00 H new ATOM 0 HH TYR A 35 -2.687 16.184 -11.369 1.00 0.00 H new ATOM 527 N GLY A 36 -1.970 14.763 -3.143 1.00 0.00 N ATOM 528 CA GLY A 36 -2.967 15.170 -2.193 1.00 0.00 C ATOM 529 C GLY A 36 -3.814 14.030 -1.642 1.00 0.00 C ATOM 530 O GLY A 36 -4.750 14.275 -0.889 1.00 0.00 O ATOM 0 H GLY A 36 -1.028 15.089 -2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.475 15.675 -1.362 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.625 15.900 -2.665 1.00 0.00 H new ATOM 534 N ALA A 37 -3.488 12.785 -1.984 1.00 0.00 N ATOM 535 CA ALA A 37 -4.249 11.644 -1.481 1.00 0.00 C ATOM 536 C ALA A 37 -4.113 11.517 0.032 1.00 0.00 C ATOM 537 O ALA A 37 -3.004 11.466 0.566 1.00 0.00 O ATOM 538 CB ALA A 37 -3.801 10.361 -2.164 1.00 0.00 C ATOM 0 H ALA A 37 -2.712 12.542 -2.600 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.301 11.813 -1.712 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.379 9.522 -1.777 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.961 10.446 -3.239 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.742 10.194 -1.967 1.00 0.00 H new ATOM 544 N CYS A 38 -5.251 11.468 0.719 1.00 0.00 N ATOM 545 CA CYS A 38 -5.266 11.351 2.175 1.00 0.00 C ATOM 546 C CYS A 38 -5.168 9.896 2.620 1.00 0.00 C ATOM 547 O CYS A 38 -5.196 8.977 1.802 1.00 0.00 O ATOM 548 CB CYS A 38 -6.542 11.979 2.747 1.00 0.00 C ATOM 549 SG CYS A 38 -6.255 13.342 3.930 1.00 0.00 S ATOM 0 H CYS A 38 -6.176 11.508 0.291 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.395 11.885 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.148 12.353 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.123 11.201 3.243 1.00 0.00 H new ATOM 554 N ALA A 39 -5.060 9.702 3.931 1.00 0.00 N ATOM 555 CA ALA A 39 -4.965 8.367 4.508 1.00 0.00 C ATOM 556 C ALA A 39 -6.299 7.629 4.439 1.00 0.00 C ATOM 557 O ALA A 39 -7.332 8.154 4.853 1.00 0.00 O ATOM 558 CB ALA A 39 -4.475 8.452 5.948 1.00 0.00 C ATOM 0 H ALA A 39 -5.036 10.457 4.616 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.245 7.798 3.920 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.408 7.449 6.369 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -3.492 8.922 5.971 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.175 9.046 6.536 1.00 0.00 H new ATOM 564 N ALA A 40 -6.268 6.402 3.925 1.00 0.00 N ATOM 565 CA ALA A 40 -7.473 5.589 3.819 1.00 0.00 C ATOM 566 C ALA A 40 -7.899 5.086 5.195 1.00 0.00 C ATOM 567 O ALA A 40 -7.127 5.149 6.151 1.00 0.00 O ATOM 568 CB ALA A 40 -7.245 4.419 2.874 1.00 0.00 C ATOM 0 H ALA A 40 -5.422 5.951 3.576 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.273 6.209 3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.155 3.823 2.807 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.984 4.796 1.885 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.432 3.799 3.252 1.00 0.00 H new ATOM 574 N LYS A 41 -9.128 4.590 5.295 1.00 0.00 N ATOM 575 CA LYS A 41 -9.637 4.085 6.566 1.00 0.00 C ATOM 576 C LYS A 41 -8.815 2.891 7.056 1.00 0.00 C ATOM 577 O LYS A 41 -7.944 3.041 7.912 1.00 0.00 O ATOM 578 CB LYS A 41 -11.120 3.708 6.445 1.00 0.00 C ATOM 579 CG LYS A 41 -11.970 4.224 7.594 1.00 0.00 C ATOM 580 CD LYS A 41 -13.443 4.265 7.221 1.00 0.00 C ATOM 581 CE LYS A 41 -14.209 5.253 8.086 1.00 0.00 C ATOM 582 NZ LYS A 41 -15.682 5.134 7.896 1.00 0.00 N ATOM 0 H LYS A 41 -9.786 4.527 4.518 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.543 4.882 7.304 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.512 4.102 5.507 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -11.208 2.623 6.396 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -11.832 3.585 8.466 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -11.637 5.223 7.875 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -13.546 4.542 6.172 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -13.875 3.271 7.332 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -13.964 5.084 9.134 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -13.893 6.268 7.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -16.167 5.825 8.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -15.920 5.321 6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -15.988 4.173 8.151 1.00 0.00 H new ATOM 596 N ARG A 42 -9.104 1.704 6.524 1.00 0.00 N ATOM 597 CA ARG A 42 -8.398 0.491 6.923 1.00 0.00 C ATOM 598 C ARG A 42 -7.218 0.191 6.003 1.00 0.00 C ATOM 599 O ARG A 42 -6.284 -0.512 6.391 1.00 0.00 O ATOM 600 CB ARG A 42 -9.356 -0.704 6.952 1.00 0.00 C ATOM 601 CG ARG A 42 -10.147 -0.896 5.668 1.00 0.00 C ATOM 602 CD ARG A 42 -11.648 -0.903 5.929 1.00 0.00 C ATOM 603 NE ARG A 42 -12.314 -2.019 5.260 1.00 0.00 N ATOM 604 CZ ARG A 42 -13.592 -2.340 5.447 1.00 0.00 C ATOM 605 NH1 ARG A 42 -14.345 -1.633 6.281 1.00 0.00 N ATOM 606 NH2 ARG A 42 -14.119 -3.369 4.798 1.00 0.00 N ATOM 0 H ARG A 42 -9.823 1.558 5.815 1.00 0.00 H new ATOM 0 HA ARG A 42 -8.005 0.661 7.925 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -8.784 -1.610 7.153 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -10.053 -0.577 7.780 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -9.903 -0.098 4.967 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.855 -1.835 5.197 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.829 -0.963 7.002 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -12.080 0.036 5.585 1.00 0.00 H new ATOM 0 HE ARG A 42 -11.767 -2.585 4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -13.945 -0.840 6.782 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -15.324 -1.883 6.421 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -13.545 -3.915 4.155 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -15.098 -3.615 4.941 1.00 0.00 H new ATOM 620 N ASN A 43 -7.281 0.686 4.770 1.00 0.00 N ATOM 621 CA ASN A 43 -6.234 0.436 3.796 1.00 0.00 C ATOM 622 C ASN A 43 -5.003 1.282 4.110 1.00 0.00 C ATOM 623 O ASN A 43 -4.785 2.331 3.505 1.00 0.00 O ATOM 624 CB ASN A 43 -6.754 0.782 2.401 1.00 0.00 C ATOM 625 CG ASN A 43 -6.461 -0.320 1.425 1.00 0.00 C ATOM 626 OD1 ASN A 43 -5.723 -0.156 0.452 1.00 0.00 O ATOM 627 ND2 ASN A 43 -7.069 -1.459 1.701 1.00 0.00 N ATOM 0 H ASN A 43 -8.049 1.263 4.426 1.00 0.00 H new ATOM 0 HA ASN A 43 -5.952 -0.616 3.836 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.829 0.958 2.444 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -6.293 1.708 2.057 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.939 -2.267 1.092 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.668 -1.531 2.523 1.00 0.00 H new ATOM 634 N ASN A 44 -4.214 0.830 5.080 1.00 0.00 N ATOM 635 CA ASN A 44 -3.015 1.556 5.489 1.00 0.00 C ATOM 636 C ASN A 44 -1.991 0.627 6.133 1.00 0.00 C ATOM 637 O ASN A 44 -2.153 0.219 7.283 1.00 0.00 O ATOM 638 CB ASN A 44 -3.377 2.665 6.477 1.00 0.00 C ATOM 639 CG ASN A 44 -4.395 3.643 5.922 1.00 0.00 C ATOM 640 OD1 ASN A 44 -5.560 3.303 5.725 1.00 0.00 O ATOM 641 ND2 ASN A 44 -3.957 4.872 5.673 1.00 0.00 N ATOM 0 H ASN A 44 -4.382 -0.033 5.597 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.575 1.990 4.591 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -3.771 2.217 7.389 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.473 3.208 6.753 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -4.596 5.576 5.304 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.982 5.112 5.851 1.00 0.00 H new ATOM 648 N PHE A 45 -0.922 0.311 5.402 1.00 0.00 N ATOM 649 CA PHE A 45 0.128 -0.550 5.927 1.00 0.00 C ATOM 650 C PHE A 45 1.336 0.294 6.320 1.00 0.00 C ATOM 651 O PHE A 45 1.674 1.262 5.635 1.00 0.00 O ATOM 652 CB PHE A 45 0.518 -1.600 4.888 1.00 0.00 C ATOM 653 CG PHE A 45 -0.565 -2.615 4.649 1.00 0.00 C ATOM 654 CD1 PHE A 45 -0.745 -3.673 5.526 1.00 0.00 C ATOM 655 CD2 PHE A 45 -1.413 -2.501 3.558 1.00 0.00 C ATOM 656 CE1 PHE A 45 -1.748 -4.601 5.317 1.00 0.00 C ATOM 657 CE2 PHE A 45 -2.419 -3.425 3.346 1.00 0.00 C ATOM 658 CZ PHE A 45 -2.586 -4.475 4.227 1.00 0.00 C ATOM 0 H PHE A 45 -0.764 0.639 4.449 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.241 -1.067 6.813 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.757 -1.103 3.948 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.423 -2.111 5.217 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.094 -3.774 6.382 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.286 -1.681 2.866 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.876 -5.423 6.005 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.073 -3.326 2.493 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.372 -5.198 4.064 1.00 0.00 H new ATOM 668 N LYS A 46 1.966 -0.056 7.436 1.00 0.00 N ATOM 669 CA LYS A 46 3.121 0.691 7.927 1.00 0.00 C ATOM 670 C LYS A 46 4.273 0.674 6.927 1.00 0.00 C ATOM 671 O LYS A 46 5.210 1.467 7.037 1.00 0.00 O ATOM 672 CB LYS A 46 3.586 0.130 9.272 1.00 0.00 C ATOM 673 CG LYS A 46 3.881 1.205 10.308 1.00 0.00 C ATOM 674 CD LYS A 46 4.551 0.624 11.545 1.00 0.00 C ATOM 675 CE LYS A 46 3.742 0.901 12.802 1.00 0.00 C ATOM 676 NZ LYS A 46 3.640 2.359 13.092 1.00 0.00 N ATOM 0 H LYS A 46 1.698 -0.850 8.017 1.00 0.00 H new ATOM 0 HA LYS A 46 2.808 1.727 8.058 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.819 -0.539 9.662 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.483 -0.469 9.116 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.525 1.967 9.869 1.00 0.00 H new ATOM 0 HG3 LYS A 46 2.953 1.699 10.595 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.675 -0.452 11.421 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.549 1.049 11.653 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.742 0.483 12.688 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.204 0.395 13.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 3.376 2.497 14.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.557 2.814 12.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.915 2.785 12.480 1.00 0.00 H new ATOM 690 N SER A 47 4.209 -0.227 5.954 1.00 0.00 N ATOM 691 CA SER A 47 5.256 -0.331 4.948 1.00 0.00 C ATOM 692 C SER A 47 4.800 -1.175 3.770 1.00 0.00 C ATOM 693 O SER A 47 3.944 -2.049 3.912 1.00 0.00 O ATOM 694 CB SER A 47 6.520 -0.944 5.558 1.00 0.00 C ATOM 695 OG SER A 47 6.248 -1.543 6.814 1.00 0.00 O ATOM 0 H SER A 47 3.445 -0.894 5.841 1.00 0.00 H new ATOM 0 HA SER A 47 5.477 0.675 4.591 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.929 -1.691 4.878 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.280 -0.172 5.678 1.00 0.00 H new ATOM 0 HG SER A 47 5.983 -2.477 6.680 1.00 0.00 H new ATOM 701 N ALA A 48 5.392 -0.933 2.605 1.00 0.00 N ATOM 702 CA ALA A 48 5.046 -1.702 1.421 1.00 0.00 C ATOM 703 C ALA A 48 5.295 -3.170 1.692 1.00 0.00 C ATOM 704 O ALA A 48 4.510 -4.027 1.296 1.00 0.00 O ATOM 705 CB ALA A 48 5.840 -1.228 0.212 1.00 0.00 C ATOM 0 H ALA A 48 6.105 -0.219 2.458 1.00 0.00 H new ATOM 0 HA ALA A 48 3.990 -1.554 1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.562 -1.820 -0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.621 -0.177 0.022 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.906 -1.347 0.407 1.00 0.00 H new ATOM 711 N GLU A 49 6.371 -3.452 2.417 1.00 0.00 N ATOM 712 CA GLU A 49 6.682 -4.817 2.786 1.00 0.00 C ATOM 713 C GLU A 49 5.526 -5.358 3.611 1.00 0.00 C ATOM 714 O GLU A 49 5.146 -6.523 3.491 1.00 0.00 O ATOM 715 CB GLU A 49 7.985 -4.882 3.585 1.00 0.00 C ATOM 716 CG GLU A 49 9.228 -4.991 2.717 1.00 0.00 C ATOM 717 CD GLU A 49 10.485 -5.242 3.527 1.00 0.00 C ATOM 718 OE1 GLU A 49 10.427 -6.052 4.476 1.00 0.00 O ATOM 719 OE2 GLU A 49 11.526 -4.629 3.212 1.00 0.00 O ATOM 0 H GLU A 49 7.035 -2.756 2.756 1.00 0.00 H new ATOM 0 HA GLU A 49 6.819 -5.420 1.888 1.00 0.00 H new ATOM 0 HB2 GLU A 49 8.064 -3.991 4.208 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.946 -5.739 4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 49 9.095 -5.800 1.999 1.00 0.00 H new ATOM 0 HG3 GLU A 49 9.348 -4.072 2.143 1.00 0.00 H new ATOM 726 N ASP A 50 4.953 -4.478 4.435 1.00 0.00 N ATOM 727 CA ASP A 50 3.816 -4.837 5.267 1.00 0.00 C ATOM 728 C ASP A 50 2.586 -5.115 4.404 1.00 0.00 C ATOM 729 O ASP A 50 1.922 -6.136 4.575 1.00 0.00 O ATOM 730 CB ASP A 50 3.516 -3.728 6.279 1.00 0.00 C ATOM 731 CG ASP A 50 4.024 -4.064 7.668 1.00 0.00 C ATOM 732 OD1 ASP A 50 5.235 -4.331 7.808 1.00 0.00 O ATOM 733 OD2 ASP A 50 3.210 -4.061 8.616 1.00 0.00 O ATOM 0 H ASP A 50 5.263 -3.512 4.540 1.00 0.00 H new ATOM 0 HA ASP A 50 4.068 -5.745 5.815 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.974 -2.798 5.942 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.440 -3.557 6.319 1.00 0.00 H new ATOM 738 N CYS A 51 2.281 -4.203 3.474 1.00 0.00 N ATOM 739 CA CYS A 51 1.127 -4.377 2.596 1.00 0.00 C ATOM 740 C CYS A 51 1.291 -5.625 1.738 1.00 0.00 C ATOM 741 O CYS A 51 0.439 -6.513 1.745 1.00 0.00 O ATOM 742 CB CYS A 51 0.961 -3.144 1.705 1.00 0.00 C ATOM 743 SG CYS A 51 -0.283 -3.331 0.388 1.00 0.00 S ATOM 0 H CYS A 51 2.813 -3.347 3.314 1.00 0.00 H new ATOM 0 HA CYS A 51 0.235 -4.496 3.211 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.687 -2.294 2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.923 -2.908 1.249 1.00 0.00 H new ATOM 748 N LEU A 52 2.396 -5.691 1.004 1.00 0.00 N ATOM 749 CA LEU A 52 2.672 -6.829 0.139 1.00 0.00 C ATOM 750 C LEU A 52 2.546 -8.141 0.907 1.00 0.00 C ATOM 751 O LEU A 52 1.823 -9.045 0.497 1.00 0.00 O ATOM 752 CB LEU A 52 4.071 -6.713 -0.468 1.00 0.00 C ATOM 753 CG LEU A 52 4.219 -5.643 -1.549 1.00 0.00 C ATOM 754 CD1 LEU A 52 5.678 -5.486 -1.950 1.00 0.00 C ATOM 755 CD2 LEU A 52 3.366 -5.989 -2.760 1.00 0.00 C ATOM 0 H LEU A 52 3.115 -4.968 0.992 1.00 0.00 H new ATOM 0 HA LEU A 52 1.935 -6.826 -0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.781 -6.501 0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.348 -7.678 -0.893 1.00 0.00 H new ATOM 0 HG LEU A 52 3.872 -4.693 -1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.763 -4.720 -2.721 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.265 -5.192 -1.080 1.00 0.00 H new ATOM 0 HD13 LEU A 52 6.053 -6.433 -2.337 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.483 -5.217 -3.520 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.684 -6.949 -3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.319 -6.049 -2.462 1.00 0.00 H new ATOM 767 N ARG A 53 3.241 -8.238 2.033 1.00 0.00 N ATOM 768 CA ARG A 53 3.190 -9.445 2.849 1.00 0.00 C ATOM 769 C ARG A 53 1.758 -9.752 3.271 1.00 0.00 C ATOM 770 O ARG A 53 1.365 -10.915 3.370 1.00 0.00 O ATOM 771 CB ARG A 53 4.072 -9.288 4.089 1.00 0.00 C ATOM 772 CG ARG A 53 5.548 -9.543 3.826 1.00 0.00 C ATOM 773 CD ARG A 53 6.084 -10.683 4.681 1.00 0.00 C ATOM 774 NE ARG A 53 7.010 -10.208 5.707 1.00 0.00 N ATOM 775 CZ ARG A 53 7.092 -10.719 6.934 1.00 0.00 C ATOM 776 NH1 ARG A 53 6.309 -11.728 7.302 1.00 0.00 N ATOM 777 NH2 ARG A 53 7.963 -10.220 7.800 1.00 0.00 N ATOM 0 H ARG A 53 3.843 -7.501 2.401 1.00 0.00 H new ATOM 0 HA ARG A 53 3.563 -10.275 2.249 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.951 -8.279 4.484 1.00 0.00 H new ATOM 0 HB3 ARG A 53 3.725 -9.976 4.860 1.00 0.00 H new ATOM 0 HG2 ARG A 53 5.694 -9.779 2.772 1.00 0.00 H new ATOM 0 HG3 ARG A 53 6.116 -8.636 4.031 1.00 0.00 H new ATOM 0 HD2 ARG A 53 5.252 -11.202 5.156 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.590 -11.408 4.043 1.00 0.00 H new ATOM 0 HE ARG A 53 7.633 -9.436 5.468 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.637 -12.119 6.642 1.00 0.00 H new ATOM 0 HH12 ARG A 53 6.380 -12.112 8.244 1.00 0.00 H new ATOM 0 HH21 ARG A 53 8.569 -9.446 7.526 1.00 0.00 H new ATOM 0 HH22 ARG A 53 8.028 -10.610 8.740 1.00 0.00 H new ATOM 791 N THR A 54 0.981 -8.704 3.521 1.00 0.00 N ATOM 792 CA THR A 54 -0.406 -8.865 3.940 1.00 0.00 C ATOM 793 C THR A 54 -1.327 -9.153 2.755 1.00 0.00 C ATOM 794 O THR A 54 -1.847 -10.260 2.621 1.00 0.00 O ATOM 795 CB THR A 54 -0.886 -7.618 4.685 1.00 0.00 C ATOM 796 OG1 THR A 54 0.033 -7.265 5.705 1.00 0.00 O ATOM 797 CG2 THR A 54 -2.243 -7.796 5.330 1.00 0.00 C ATOM 0 H THR A 54 1.288 -7.735 3.441 1.00 0.00 H new ATOM 0 HA THR A 54 -0.447 -9.723 4.611 1.00 0.00 H new ATOM 0 HB THR A 54 -0.961 -6.835 3.930 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.530 -6.465 5.435 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.526 -6.876 5.842 1.00 0.00 H new ATOM 0 HG22 THR A 54 -2.983 -8.027 4.563 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.199 -8.613 6.050 1.00 0.00 H new ATOM 805 N CYS A 55 -1.548 -8.147 1.910 1.00 0.00 N ATOM 806 CA CYS A 55 -2.431 -8.306 0.763 1.00 0.00 C ATOM 807 C CYS A 55 -1.674 -8.625 -0.524 1.00 0.00 C ATOM 808 O CYS A 55 -2.246 -9.188 -1.459 1.00 0.00 O ATOM 809 CB CYS A 55 -3.268 -7.045 0.562 1.00 0.00 C ATOM 810 SG CYS A 55 -4.674 -7.271 -0.569 1.00 0.00 S ATOM 0 H CYS A 55 -1.130 -7.221 1.999 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.079 -9.155 0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -3.642 -6.710 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -2.627 -6.252 0.176 1.00 0.00 H new ATOM 815 N GLY A 56 -0.398 -8.265 -0.579 1.00 0.00 N ATOM 816 CA GLY A 56 0.396 -8.525 -1.772 1.00 0.00 C ATOM 817 C GLY A 56 0.246 -9.946 -2.284 1.00 0.00 C ATOM 818 O GLY A 56 0.893 -10.865 -1.780 1.00 0.00 O ATOM 0 H GLY A 56 0.103 -7.799 0.177 1.00 0.00 H new ATOM 0 HA2 GLY A 56 0.102 -7.828 -2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.446 -8.332 -1.552 1.00 0.00 H new