USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 303 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 NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 78 ZNZN :(H bumps) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0491 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0198 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -64:sc= -4.32! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 114:sc= 0.603 USER MOD Single : A 19 SER OG : rot -82:sc= 0.5 USER MOD Single : A 21 SER OG : rot -23:sc= 1.18 USER MOD Single : A 26 TYR OH : rot 30:sc= 0 USER MOD Single : A 29 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 41 GLN : amide:sc= -0.336 K(o=-0.34,f=-2.6!) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 4 73.254 -17.826 -7.230 1.00 0.00 N ATOM 2 CA MET A 4 71.778 -18.006 -7.273 1.00 0.00 C ATOM 3 C MET A 4 71.094 -16.805 -7.917 1.00 0.00 C ATOM 4 O MET A 4 70.698 -15.862 -7.231 1.00 0.00 O ATOM 5 CB MET A 4 71.266 -18.196 -5.845 1.00 0.00 C ATOM 6 CG MET A 4 71.874 -19.392 -5.132 1.00 0.00 C ATOM 7 SD MET A 4 71.190 -19.637 -3.483 1.00 0.00 S ATOM 8 CE MET A 4 72.535 -20.512 -2.686 1.00 0.00 C ATOM 0 HA MET A 4 71.545 -18.883 -7.877 1.00 0.00 H new ATOM 0 HB2 MET A 4 71.478 -17.295 -5.270 1.00 0.00 H new ATOM 0 HB3 MET A 4 70.182 -18.311 -5.869 1.00 0.00 H new ATOM 0 HG2 MET A 4 71.706 -20.289 -5.728 1.00 0.00 H new ATOM 0 HG3 MET A 4 72.953 -19.256 -5.057 1.00 0.00 H new ATOM 0 HE1 MET A 4 72.263 -20.736 -1.654 1.00 0.00 H new ATOM 0 HE2 MET A 4 72.731 -21.442 -3.219 1.00 0.00 H new ATOM 0 HE3 MET A 4 73.431 -19.891 -2.698 1.00 0.00 H new ATOM 18 N THR A 5 70.955 -16.845 -9.239 1.00 0.00 N ATOM 19 CA THR A 5 70.312 -15.761 -9.972 1.00 0.00 C ATOM 20 C THR A 5 68.798 -15.821 -9.800 1.00 0.00 C ATOM 21 O THR A 5 68.155 -16.782 -10.224 1.00 0.00 O ATOM 22 CB THR A 5 70.678 -15.833 -11.456 1.00 0.00 C ATOM 23 OG1 THR A 5 69.911 -14.910 -12.209 1.00 0.00 O ATOM 24 CG2 THR A 5 70.467 -17.205 -12.059 1.00 0.00 C ATOM 0 H THR A 5 71.279 -17.616 -9.823 1.00 0.00 H new ATOM 0 HA THR A 5 70.669 -14.814 -9.568 1.00 0.00 H new ATOM 0 HB THR A 5 71.740 -15.593 -11.502 1.00 0.00 H new ATOM 0 HG1 THR A 5 70.161 -14.971 -13.154 1.00 0.00 H new ATOM 0 HG21 THR A 5 70.746 -17.186 -13.113 1.00 0.00 H new ATOM 0 HG22 THR A 5 71.085 -17.933 -11.533 1.00 0.00 H new ATOM 0 HG23 THR A 5 69.418 -17.486 -11.966 1.00 0.00 H new ATOM 32 N THR A 6 68.236 -14.794 -9.171 1.00 0.00 N ATOM 33 CA THR A 6 66.796 -14.732 -8.935 1.00 0.00 C ATOM 34 C THR A 6 66.100 -13.914 -10.018 1.00 0.00 C ATOM 35 O THR A 6 66.253 -12.694 -10.088 1.00 0.00 O ATOM 36 CB THR A 6 66.514 -14.125 -7.561 1.00 0.00 C ATOM 37 OG1 THR A 6 67.496 -13.160 -7.227 1.00 0.00 O ATOM 38 CG2 THR A 6 66.482 -15.151 -6.449 1.00 0.00 C ATOM 0 H THR A 6 68.756 -13.992 -8.815 1.00 0.00 H new ATOM 0 HA THR A 6 66.402 -15.748 -8.966 1.00 0.00 H new ATOM 0 HB THR A 6 65.527 -13.671 -7.643 1.00 0.00 H new ATOM 0 HG1 THR A 6 67.297 -12.782 -6.345 1.00 0.00 H new ATOM 0 HG21 THR A 6 66.277 -14.654 -5.501 1.00 0.00 H new ATOM 0 HG22 THR A 6 65.700 -15.883 -6.651 1.00 0.00 H new ATOM 0 HG23 THR A 6 67.446 -15.657 -6.393 1.00 0.00 H new ATOM 46 N SER A 7 65.333 -14.597 -10.863 1.00 0.00 N ATOM 47 CA SER A 7 64.612 -13.942 -11.949 1.00 0.00 C ATOM 48 C SER A 7 63.478 -13.064 -11.424 1.00 0.00 C ATOM 49 O SER A 7 62.683 -13.493 -10.585 1.00 0.00 O ATOM 50 CB SER A 7 64.052 -14.983 -12.917 1.00 0.00 C ATOM 51 OG SER A 7 64.907 -16.110 -13.003 1.00 0.00 O ATOM 0 H SER A 7 65.195 -15.606 -10.816 1.00 0.00 H new ATOM 0 HA SER A 7 65.321 -13.301 -12.473 1.00 0.00 H new ATOM 0 HB2 SER A 7 63.062 -15.298 -12.585 1.00 0.00 H new ATOM 0 HB3 SER A 7 63.931 -14.538 -13.905 1.00 0.00 H new ATOM 0 HG SER A 7 64.526 -16.763 -13.627 1.00 0.00 H new ATOM 57 N SER A 8 63.402 -11.841 -11.940 1.00 0.00 N ATOM 58 CA SER A 8 62.357 -10.899 -11.549 1.00 0.00 C ATOM 59 C SER A 8 62.430 -10.540 -10.066 1.00 0.00 C ATOM 60 O SER A 8 61.409 -10.254 -9.442 1.00 0.00 O ATOM 61 CB SER A 8 60.977 -11.474 -11.874 1.00 0.00 C ATOM 62 OG SER A 8 60.869 -11.781 -13.253 1.00 0.00 O ATOM 0 H SER A 8 64.055 -11.477 -12.634 1.00 0.00 H new ATOM 0 HA SER A 8 62.518 -9.985 -12.120 1.00 0.00 H new ATOM 0 HB2 SER A 8 60.805 -12.373 -11.283 1.00 0.00 H new ATOM 0 HB3 SER A 8 60.205 -10.757 -11.595 1.00 0.00 H new ATOM 0 HG SER A 8 59.980 -12.149 -13.438 1.00 0.00 H new ATOM 68 N ARG A 9 63.635 -10.542 -9.507 1.00 0.00 N ATOM 69 CA ARG A 9 63.813 -10.195 -8.101 1.00 0.00 C ATOM 70 C ARG A 9 63.848 -8.686 -7.935 1.00 0.00 C ATOM 71 O ARG A 9 63.921 -7.944 -8.915 1.00 0.00 O ATOM 72 CB ARG A 9 65.095 -10.815 -7.541 1.00 0.00 C ATOM 73 CG ARG A 9 64.933 -11.371 -6.133 1.00 0.00 C ATOM 74 CD ARG A 9 65.845 -10.667 -5.138 1.00 0.00 C ATOM 75 NE ARG A 9 65.990 -11.427 -3.900 1.00 0.00 N ATOM 76 CZ ARG A 9 67.022 -11.302 -3.066 1.00 0.00 C ATOM 77 NH1 ARG A 9 67.997 -10.443 -3.328 1.00 0.00 N ATOM 78 NH2 ARG A 9 67.073 -12.039 -1.963 1.00 0.00 N ATOM 0 H ARG A 9 64.496 -10.778 -10.000 1.00 0.00 H new ATOM 0 HA ARG A 9 62.968 -10.596 -7.542 1.00 0.00 H new ATOM 0 HB2 ARG A 9 65.422 -11.616 -8.204 1.00 0.00 H new ATOM 0 HB3 ARG A 9 65.883 -10.062 -7.538 1.00 0.00 H new ATOM 0 HG2 ARG A 9 63.896 -11.261 -5.816 1.00 0.00 H new ATOM 0 HG3 ARG A 9 65.154 -12.438 -6.136 1.00 0.00 H new ATOM 0 HD2 ARG A 9 66.826 -10.516 -5.588 1.00 0.00 H new ATOM 0 HD3 ARG A 9 65.443 -9.679 -4.913 1.00 0.00 H new ATOM 0 HE ARG A 9 65.257 -12.094 -3.659 1.00 0.00 H new ATOM 0 HH11 ARG A 9 67.961 -9.872 -4.173 1.00 0.00 H new ATOM 0 HH12 ARG A 9 68.784 -10.353 -2.685 1.00 0.00 H new ATOM 0 HH21 ARG A 9 66.323 -12.699 -1.756 1.00 0.00 H new ATOM 0 HH22 ARG A 9 67.862 -11.945 -1.323 1.00 0.00 H new ATOM 92 N TYR A 10 63.791 -8.236 -6.692 1.00 0.00 N ATOM 93 CA TYR A 10 63.806 -6.823 -6.401 1.00 0.00 C ATOM 94 C TYR A 10 65.224 -6.267 -6.474 1.00 0.00 C ATOM 95 O TYR A 10 66.089 -6.833 -7.144 1.00 0.00 O ATOM 96 CB TYR A 10 63.155 -6.589 -5.040 1.00 0.00 C ATOM 97 CG TYR A 10 61.690 -6.253 -5.160 1.00 0.00 C ATOM 98 CD1 TYR A 10 60.809 -7.148 -5.749 1.00 0.00 C ATOM 99 CD2 TYR A 10 61.195 -5.035 -4.716 1.00 0.00 C ATOM 100 CE1 TYR A 10 59.469 -6.840 -5.887 1.00 0.00 C ATOM 101 CE2 TYR A 10 59.859 -4.717 -4.854 1.00 0.00 C ATOM 102 CZ TYR A 10 59.000 -5.622 -5.440 1.00 0.00 C ATOM 103 OH TYR A 10 57.667 -5.309 -5.580 1.00 0.00 O ATOM 0 H TYR A 10 63.734 -8.837 -5.869 1.00 0.00 H new ATOM 0 HA TYR A 10 63.229 -6.283 -7.152 1.00 0.00 H new ATOM 0 HB2 TYR A 10 63.272 -7.481 -4.425 1.00 0.00 H new ATOM 0 HB3 TYR A 10 63.671 -5.778 -4.527 1.00 0.00 H new ATOM 0 HD1 TYR A 10 61.176 -8.099 -6.105 1.00 0.00 H new ATOM 0 HD2 TYR A 10 61.866 -4.325 -4.255 1.00 0.00 H new ATOM 0 HE1 TYR A 10 58.793 -7.549 -6.342 1.00 0.00 H new ATOM 0 HE2 TYR A 10 59.489 -3.764 -4.505 1.00 0.00 H new ATOM 0 HH TYR A 10 57.501 -4.416 -5.213 1.00 0.00 H new ATOM 113 N LYS A 11 65.440 -5.127 -5.845 1.00 0.00 N ATOM 114 CA LYS A 11 66.726 -4.459 -5.886 1.00 0.00 C ATOM 115 C LYS A 11 67.762 -5.169 -5.022 1.00 0.00 C ATOM 116 O LYS A 11 67.583 -6.324 -4.630 1.00 0.00 O ATOM 117 CB LYS A 11 66.564 -2.994 -5.467 1.00 0.00 C ATOM 118 CG LYS A 11 65.253 -2.374 -5.944 1.00 0.00 C ATOM 119 CD LYS A 11 65.470 -1.364 -7.053 1.00 0.00 C ATOM 120 CE LYS A 11 64.679 -1.728 -8.301 1.00 0.00 C ATOM 121 NZ LYS A 11 65.268 -2.893 -9.015 1.00 0.00 N ATOM 0 H LYS A 11 64.733 -4.641 -5.294 1.00 0.00 H new ATOM 0 HA LYS A 11 67.096 -4.494 -6.911 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.617 -2.926 -4.380 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.398 -2.415 -5.864 1.00 0.00 H new ATOM 0 HG2 LYS A 11 64.587 -3.162 -6.297 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.755 -1.889 -5.104 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.172 -0.374 -6.708 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.531 -1.311 -7.296 1.00 0.00 H new ATOM 0 HE2 LYS A 11 63.650 -1.955 -8.024 1.00 0.00 H new ATOM 0 HE3 LYS A 11 64.646 -0.870 -8.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 64.699 -3.107 -9.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 66.242 -2.668 -9.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 65.276 -3.719 -8.384 1.00 0.00 H new ATOM 135 N THR A 12 68.851 -4.471 -4.746 1.00 0.00 N ATOM 136 CA THR A 12 69.944 -5.019 -3.951 1.00 0.00 C ATOM 137 C THR A 12 70.254 -4.117 -2.768 1.00 0.00 C ATOM 138 O THR A 12 71.419 -3.848 -2.468 1.00 0.00 O ATOM 139 CB THR A 12 71.193 -5.163 -4.816 1.00 0.00 C ATOM 140 OG1 THR A 12 72.300 -5.562 -4.029 1.00 0.00 O ATOM 141 CG2 THR A 12 71.575 -3.882 -5.533 1.00 0.00 C ATOM 0 H THR A 12 69.005 -3.514 -5.063 1.00 0.00 H new ATOM 0 HA THR A 12 69.639 -5.997 -3.578 1.00 0.00 H new ATOM 0 HB THR A 12 70.946 -5.918 -5.563 1.00 0.00 H new ATOM 0 HG1 THR A 12 72.508 -4.860 -3.378 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.471 -4.053 -6.130 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.758 -3.572 -6.185 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.771 -3.099 -4.800 1.00 0.00 H new ATOM 149 N GLU A 13 69.211 -3.609 -2.134 1.00 0.00 N ATOM 150 CA GLU A 13 69.368 -2.707 -1.023 1.00 0.00 C ATOM 151 C GLU A 13 68.500 -3.098 0.181 1.00 0.00 C ATOM 152 O GLU A 13 67.959 -4.199 0.238 1.00 0.00 O ATOM 153 CB GLU A 13 69.041 -1.301 -1.493 1.00 0.00 C ATOM 154 CG GLU A 13 70.265 -0.416 -1.612 1.00 0.00 C ATOM 155 CD GLU A 13 70.246 0.469 -2.844 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.610 1.542 -2.796 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.875 0.092 -3.857 1.00 0.00 O ATOM 0 H GLU A 13 68.242 -3.813 -2.378 1.00 0.00 H new ATOM 0 HA GLU A 13 70.401 -2.759 -0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.543 -1.354 -2.461 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.337 -0.846 -0.797 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.340 0.211 -0.723 1.00 0.00 H new ATOM 0 HG3 GLU A 13 71.157 -1.042 -1.636 1.00 0.00 H new ATOM 164 N LEU A 14 68.395 -2.190 1.151 1.00 0.00 N ATOM 165 CA LEU A 14 67.609 -2.432 2.362 1.00 0.00 C ATOM 166 C LEU A 14 67.319 -1.138 3.117 1.00 0.00 C ATOM 167 O LEU A 14 68.131 -0.216 3.135 1.00 0.00 O ATOM 168 CB LEU A 14 68.303 -3.424 3.307 1.00 0.00 C ATOM 169 CG LEU A 14 69.831 -3.329 3.447 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.520 -4.286 2.488 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.330 -1.906 3.249 1.00 0.00 C ATOM 0 H LEU A 14 68.846 -1.276 1.122 1.00 0.00 H new ATOM 0 HA LEU A 14 66.666 -2.866 2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.867 -3.303 4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 14 68.059 -4.432 2.973 1.00 0.00 H new ATOM 0 HG LEU A 14 70.085 -3.621 4.466 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.601 -4.202 2.604 1.00 0.00 H new ATOM 0 HD12 LEU A 14 70.210 -5.308 2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 14 70.245 -4.036 1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.414 -1.883 3.356 1.00 0.00 H new ATOM 0 HD22 LEU A 14 70.056 -1.560 2.252 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.877 -1.254 3.996 1.00 0.00 H new ATOM 183 N CYS A 15 66.146 -1.084 3.738 1.00 0.00 N ATOM 184 CA CYS A 15 65.722 0.080 4.506 1.00 0.00 C ATOM 185 C CYS A 15 66.541 0.158 5.798 1.00 0.00 C ATOM 186 O CYS A 15 66.083 -0.276 6.855 1.00 0.00 O ATOM 187 CB CYS A 15 64.208 -0.034 4.810 1.00 0.00 C ATOM 188 SG CYS A 15 63.401 1.461 5.503 1.00 0.00 S ATOM 0 H CYS A 15 65.465 -1.843 3.723 1.00 0.00 H new ATOM 0 HA CYS A 15 65.891 0.993 3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.694 -0.304 3.888 1.00 0.00 H new ATOM 0 HB3 CYS A 15 64.061 -0.857 5.509 1.00 0.00 H new ATOM 193 N ARG A 16 67.764 0.700 5.707 1.00 0.00 N ATOM 194 CA ARG A 16 68.645 0.798 6.857 1.00 0.00 C ATOM 195 C ARG A 16 68.219 1.918 7.814 1.00 0.00 C ATOM 196 O ARG A 16 67.327 1.729 8.642 1.00 0.00 O ATOM 197 CB ARG A 16 70.093 0.997 6.385 1.00 0.00 C ATOM 198 CG ARG A 16 70.878 -0.304 6.329 1.00 0.00 C ATOM 199 CD ARG A 16 72.361 -0.061 6.111 1.00 0.00 C ATOM 200 NE ARG A 16 73.121 -0.156 7.356 1.00 0.00 N ATOM 201 CZ ARG A 16 74.428 0.077 7.443 1.00 0.00 C ATOM 202 NH1 ARG A 16 75.120 0.419 6.363 1.00 0.00 N ATOM 203 NH2 ARG A 16 75.045 -0.031 8.612 1.00 0.00 N ATOM 0 H ARG A 16 68.157 1.075 4.843 1.00 0.00 H new ATOM 0 HA ARG A 16 68.576 -0.135 7.417 1.00 0.00 H new ATOM 0 HB2 ARG A 16 70.088 1.456 5.396 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.597 1.692 7.057 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.733 -0.856 7.258 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.490 -0.928 5.524 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.746 -0.787 5.395 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.506 0.926 5.672 1.00 0.00 H new ATOM 0 HE ARG A 16 72.621 -0.416 8.206 1.00 0.00 H new ATOM 0 HH11 ARG A 16 74.650 0.504 5.462 1.00 0.00 H new ATOM 0 HH12 ARG A 16 76.122 0.597 6.434 1.00 0.00 H new ATOM 0 HH21 ARG A 16 74.517 -0.293 9.445 1.00 0.00 H new ATOM 0 HH22 ARG A 16 76.047 0.148 8.678 1.00 0.00 H new ATOM 217 N THR A 17 68.861 3.081 7.700 1.00 0.00 N ATOM 218 CA THR A 17 68.548 4.222 8.549 1.00 0.00 C ATOM 219 C THR A 17 67.224 4.853 8.129 1.00 0.00 C ATOM 220 O THR A 17 66.574 5.560 8.895 1.00 0.00 O ATOM 221 CB THR A 17 69.666 5.262 8.470 1.00 0.00 C ATOM 222 OG1 THR A 17 69.406 6.351 9.339 1.00 0.00 O ATOM 223 CG2 THR A 17 69.867 5.823 7.080 1.00 0.00 C ATOM 0 H THR A 17 69.604 3.254 7.023 1.00 0.00 H new ATOM 0 HA THR A 17 68.460 3.871 9.577 1.00 0.00 H new ATOM 0 HB THR A 17 70.571 4.731 8.764 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.135 7.003 9.273 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.675 6.555 7.096 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.123 5.015 6.395 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.948 6.305 6.746 1.00 0.00 H new ATOM 231 N TYR A 18 66.851 4.572 6.894 1.00 0.00 N ATOM 232 CA TYR A 18 65.639 5.064 6.284 1.00 0.00 C ATOM 233 C TYR A 18 64.409 4.766 7.138 1.00 0.00 C ATOM 234 O TYR A 18 63.541 5.619 7.320 1.00 0.00 O ATOM 235 CB TYR A 18 65.517 4.370 4.943 1.00 0.00 C ATOM 236 CG TYR A 18 66.453 4.908 3.881 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.792 5.140 4.144 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.982 5.218 2.626 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.635 5.654 3.180 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.811 5.741 1.656 1.00 0.00 C ATOM 241 CZ TYR A 18 68.138 5.956 1.936 1.00 0.00 C ATOM 242 OH TYR A 18 68.969 6.476 0.973 1.00 0.00 O ATOM 0 H TYR A 18 67.402 3.978 6.274 1.00 0.00 H new ATOM 0 HA TYR A 18 65.690 6.148 6.179 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.711 3.306 5.078 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.490 4.465 4.589 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.185 4.914 5.124 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.941 5.048 2.396 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.679 5.818 3.402 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.418 5.981 0.679 1.00 0.00 H new ATOM 0 HH TYR A 18 69.068 5.830 0.243 1.00 0.00 H new ATOM 252 N SER A 19 64.343 3.537 7.649 1.00 0.00 N ATOM 253 CA SER A 19 63.226 3.091 8.479 1.00 0.00 C ATOM 254 C SER A 19 62.875 4.098 9.571 1.00 0.00 C ATOM 255 O SER A 19 61.779 4.064 10.128 1.00 0.00 O ATOM 256 CB SER A 19 63.547 1.734 9.107 1.00 0.00 C ATOM 257 OG SER A 19 64.662 1.826 9.978 1.00 0.00 O ATOM 0 H SER A 19 65.059 2.826 7.500 1.00 0.00 H new ATOM 0 HA SER A 19 62.357 3.000 7.827 1.00 0.00 H new ATOM 0 HB2 SER A 19 62.680 1.371 9.658 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.754 1.006 8.322 1.00 0.00 H new ATOM 0 HG SER A 19 65.490 1.784 9.455 1.00 0.00 H new ATOM 263 N GLU A 20 63.800 4.997 9.863 1.00 0.00 N ATOM 264 CA GLU A 20 63.582 6.016 10.876 1.00 0.00 C ATOM 265 C GLU A 20 63.183 7.330 10.229 1.00 0.00 C ATOM 266 O GLU A 20 63.504 8.413 10.718 1.00 0.00 O ATOM 267 CB GLU A 20 64.830 6.196 11.729 1.00 0.00 C ATOM 268 CG GLU A 20 64.576 5.889 13.186 1.00 0.00 C ATOM 269 CD GLU A 20 65.504 6.643 14.116 1.00 0.00 C ATOM 270 OE1 GLU A 20 66.663 6.206 14.281 1.00 0.00 O ATOM 271 OE2 GLU A 20 65.073 7.669 14.683 1.00 0.00 O ATOM 0 H GLU A 20 64.713 5.042 9.411 1.00 0.00 H new ATOM 0 HA GLU A 20 62.768 5.691 11.524 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.620 5.545 11.355 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.189 7.221 11.633 1.00 0.00 H new ATOM 0 HG2 GLU A 20 63.543 6.138 13.430 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.694 4.818 13.353 1.00 0.00 H new ATOM 278 N SER A 21 62.470 7.203 9.122 1.00 0.00 N ATOM 279 CA SER A 21 61.983 8.355 8.361 1.00 0.00 C ATOM 280 C SER A 21 63.129 9.143 7.724 1.00 0.00 C ATOM 281 O SER A 21 62.953 10.297 7.335 1.00 0.00 O ATOM 282 CB SER A 21 61.157 9.275 9.265 1.00 0.00 C ATOM 283 OG SER A 21 60.728 10.431 8.566 1.00 0.00 O ATOM 0 H SER A 21 62.210 6.302 8.721 1.00 0.00 H new ATOM 0 HA SER A 21 61.354 7.974 7.557 1.00 0.00 H new ATOM 0 HB2 SER A 21 60.290 8.734 9.644 1.00 0.00 H new ATOM 0 HB3 SER A 21 61.752 9.570 10.129 1.00 0.00 H new ATOM 0 HG SER A 21 61.321 10.591 7.803 1.00 0.00 H new ATOM 289 N GLY A 22 64.305 8.527 7.632 1.00 0.00 N ATOM 290 CA GLY A 22 65.451 9.198 7.058 1.00 0.00 C ATOM 291 C GLY A 22 65.282 9.559 5.596 1.00 0.00 C ATOM 292 O GLY A 22 65.918 10.494 5.106 1.00 0.00 O ATOM 0 H GLY A 22 64.481 7.573 7.947 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.650 10.107 7.626 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.326 8.557 7.165 1.00 0.00 H new ATOM 296 N ARG A 23 64.441 8.812 4.901 1.00 0.00 N ATOM 297 CA ARG A 23 64.194 9.049 3.480 1.00 0.00 C ATOM 298 C ARG A 23 63.181 8.086 2.907 1.00 0.00 C ATOM 299 O ARG A 23 62.127 8.477 2.406 1.00 0.00 O ATOM 300 CB ARG A 23 65.482 8.902 2.686 1.00 0.00 C ATOM 301 CG ARG A 23 65.422 9.503 1.287 1.00 0.00 C ATOM 302 CD ARG A 23 65.230 8.433 0.211 1.00 0.00 C ATOM 303 NE ARG A 23 64.753 9.008 -1.044 1.00 0.00 N ATOM 304 CZ ARG A 23 63.583 9.627 -1.177 1.00 0.00 C ATOM 305 NH1 ARG A 23 62.750 9.725 -0.146 1.00 0.00 N ATOM 306 NH2 ARG A 23 63.240 10.146 -2.347 1.00 0.00 N ATOM 0 H ARG A 23 63.914 8.033 5.295 1.00 0.00 H new ATOM 0 HA ARG A 23 63.803 10.063 3.400 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.293 9.376 3.239 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.727 7.843 2.605 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.603 10.220 1.235 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.341 10.055 1.090 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.174 7.917 0.039 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.518 7.687 0.563 1.00 0.00 H new ATOM 0 HE ARG A 23 65.352 8.930 -1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 23 63.006 9.324 0.756 1.00 0.00 H new ATOM 0 HH12 ARG A 23 61.855 10.201 -0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 23 63.873 10.070 -3.144 1.00 0.00 H new ATOM 0 HH22 ARG A 23 62.343 10.621 -2.451 1.00 0.00 H new ATOM 320 N CYS A 24 63.535 6.824 2.964 1.00 0.00 N ATOM 321 CA CYS A 24 62.701 5.768 2.410 1.00 0.00 C ATOM 322 C CYS A 24 62.469 6.053 0.932 1.00 0.00 C ATOM 323 O CYS A 24 61.470 6.670 0.548 1.00 0.00 O ATOM 324 CB CYS A 24 61.367 5.651 3.137 1.00 0.00 C ATOM 325 SG CYS A 24 61.384 4.549 4.592 1.00 0.00 S ATOM 0 H CYS A 24 64.401 6.495 3.391 1.00 0.00 H new ATOM 0 HA CYS A 24 63.218 4.817 2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.054 6.645 3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.616 5.290 2.434 1.00 0.00 H new ATOM 330 N ARG A 25 63.425 5.626 0.115 1.00 0.00 N ATOM 331 CA ARG A 25 63.380 5.844 -1.327 1.00 0.00 C ATOM 332 C ARG A 25 62.062 5.342 -1.941 1.00 0.00 C ATOM 333 O ARG A 25 61.689 5.740 -3.042 1.00 0.00 O ATOM 334 CB ARG A 25 64.610 5.182 -1.958 1.00 0.00 C ATOM 335 CG ARG A 25 64.662 5.250 -3.474 1.00 0.00 C ATOM 336 CD ARG A 25 65.498 6.430 -3.939 1.00 0.00 C ATOM 337 NE ARG A 25 66.911 6.268 -3.593 1.00 0.00 N ATOM 338 CZ ARG A 25 67.923 6.673 -4.360 1.00 0.00 C ATOM 339 NH1 ARG A 25 67.694 7.272 -5.522 1.00 0.00 N ATOM 340 NH2 ARG A 25 69.173 6.480 -3.960 1.00 0.00 N ATOM 0 H ARG A 25 64.252 5.120 0.432 1.00 0.00 H new ATOM 0 HA ARG A 25 63.408 6.913 -1.536 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.506 5.655 -1.556 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.638 4.136 -1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.082 4.325 -3.869 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.651 5.337 -3.872 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.399 6.542 -5.019 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.116 7.346 -3.487 1.00 0.00 H new ATOM 0 HE ARG A 25 67.136 5.816 -2.707 1.00 0.00 H new ATOM 0 HH11 ARG A 25 66.736 7.427 -5.836 1.00 0.00 H new ATOM 0 HH12 ARG A 25 68.476 7.578 -6.101 1.00 0.00 H new ATOM 0 HH21 ARG A 25 69.358 6.023 -3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 25 69.949 6.789 -4.545 1.00 0.00 H new ATOM 354 N TYR A 26 61.349 4.504 -1.196 1.00 0.00 N ATOM 355 CA TYR A 26 60.047 3.972 -1.608 1.00 0.00 C ATOM 356 C TYR A 26 59.105 4.029 -0.408 1.00 0.00 C ATOM 357 O TYR A 26 58.417 3.058 -0.098 1.00 0.00 O ATOM 358 CB TYR A 26 60.159 2.520 -2.086 1.00 0.00 C ATOM 359 CG TYR A 26 61.035 2.304 -3.297 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.094 3.237 -4.320 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.798 1.151 -3.414 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.892 3.029 -5.426 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.599 0.937 -4.515 1.00 0.00 C ATOM 364 CZ TYR A 26 62.644 1.879 -5.519 1.00 0.00 C ATOM 365 OH TYR A 26 63.442 1.666 -6.620 1.00 0.00 O ATOM 0 H TYR A 26 61.657 4.170 -0.283 1.00 0.00 H new ATOM 0 HA TYR A 26 59.669 4.572 -2.436 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.545 1.914 -1.266 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.158 2.151 -2.312 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.506 4.141 -4.250 1.00 0.00 H new ATOM 0 HD2 TYR A 26 61.764 0.409 -2.630 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.927 3.765 -6.216 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.188 0.035 -4.590 1.00 0.00 H new ATOM 0 HH TYR A 26 63.745 2.527 -6.976 1.00 0.00 H new ATOM 375 N GLY A 27 59.082 5.181 0.259 1.00 0.00 N ATOM 376 CA GLY A 27 58.245 5.365 1.439 1.00 0.00 C ATOM 377 C GLY A 27 56.890 4.687 1.350 1.00 0.00 C ATOM 378 O GLY A 27 56.091 4.974 0.461 1.00 0.00 O ATOM 0 H GLY A 27 59.633 6.000 0.001 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.775 4.981 2.311 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.095 6.432 1.602 1.00 0.00 H new ATOM 382 N ALA A 28 56.652 3.770 2.292 1.00 0.00 N ATOM 383 CA ALA A 28 55.403 3.010 2.367 1.00 0.00 C ATOM 384 C ALA A 28 55.406 1.815 1.425 1.00 0.00 C ATOM 385 O ALA A 28 54.731 0.815 1.671 1.00 0.00 O ATOM 386 CB ALA A 28 54.203 3.905 2.087 1.00 0.00 C ATOM 0 H ALA A 28 57.321 3.534 3.025 1.00 0.00 H new ATOM 0 HA ALA A 28 55.323 2.627 3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.288 3.316 2.149 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.168 4.708 2.823 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.293 4.332 1.088 1.00 0.00 H new ATOM 392 N LYS A 29 56.158 1.931 0.347 1.00 0.00 N ATOM 393 CA LYS A 29 56.258 0.892 -0.639 1.00 0.00 C ATOM 394 C LYS A 29 57.679 0.387 -0.761 1.00 0.00 C ATOM 395 O LYS A 29 58.062 -0.154 -1.798 1.00 0.00 O ATOM 396 CB LYS A 29 55.814 1.431 -1.980 1.00 0.00 C ATOM 397 CG LYS A 29 55.277 0.354 -2.877 1.00 0.00 C ATOM 398 CD LYS A 29 53.875 0.680 -3.358 1.00 0.00 C ATOM 399 CE LYS A 29 52.889 0.713 -2.199 1.00 0.00 C ATOM 400 NZ LYS A 29 51.553 1.220 -2.619 1.00 0.00 N ATOM 0 H LYS A 29 56.717 2.758 0.137 1.00 0.00 H new ATOM 0 HA LYS A 29 55.620 0.065 -0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.047 2.190 -1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 29 56.656 1.922 -2.469 1.00 0.00 H new ATOM 0 HG2 LYS A 29 55.938 0.230 -3.735 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.268 -0.596 -2.342 1.00 0.00 H new ATOM 0 HD2 LYS A 29 53.877 1.645 -3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.556 -0.063 -4.089 1.00 0.00 H new ATOM 0 HE2 LYS A 29 52.783 -0.289 -1.784 1.00 0.00 H new ATOM 0 HE3 LYS A 29 53.284 1.346 -1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 50.911 1.227 -1.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 51.650 2.186 -2.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 51.164 0.601 -3.359 1.00 0.00 H new ATOM 414 N CYS A 30 58.479 0.609 0.272 1.00 0.00 N ATOM 415 CA CYS A 30 59.880 0.219 0.211 1.00 0.00 C ATOM 416 C CYS A 30 60.158 -1.216 0.621 1.00 0.00 C ATOM 417 O CYS A 30 59.806 -1.661 1.713 1.00 0.00 O ATOM 418 CB CYS A 30 60.752 1.137 1.055 1.00 0.00 C ATOM 419 SG CYS A 30 60.409 1.067 2.844 1.00 0.00 S ATOM 0 H CYS A 30 58.190 1.048 1.146 1.00 0.00 H new ATOM 0 HA CYS A 30 60.132 0.309 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.798 0.879 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.617 2.163 0.712 1.00 0.00 H new ATOM 424 N GLN A 31 60.851 -1.906 -0.272 1.00 0.00 N ATOM 425 CA GLN A 31 61.277 -3.273 -0.063 1.00 0.00 C ATOM 426 C GLN A 31 62.797 -3.370 -0.225 1.00 0.00 C ATOM 427 O GLN A 31 63.440 -4.293 0.276 1.00 0.00 O ATOM 428 CB GLN A 31 60.575 -4.199 -1.041 1.00 0.00 C ATOM 429 CG GLN A 31 59.661 -5.191 -0.362 1.00 0.00 C ATOM 430 CD GLN A 31 58.654 -5.794 -1.314 1.00 0.00 C ATOM 431 OE1 GLN A 31 57.741 -5.115 -1.781 1.00 0.00 O ATOM 432 NE2 GLN A 31 58.816 -7.075 -1.605 1.00 0.00 N ATOM 0 H GLN A 31 61.135 -1.523 -1.174 1.00 0.00 H new ATOM 0 HA GLN A 31 61.010 -3.580 0.948 1.00 0.00 H new ATOM 0 HB2 GLN A 31 59.995 -3.602 -1.745 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.323 -4.740 -1.621 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.259 -5.987 0.082 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.134 -4.696 0.454 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.589 -7.598 -1.193 1.00 0.00 H new ATOM 0 HE22 GLN A 31 58.168 -7.539 -2.241 1.00 0.00 H new ATOM 441 N PHE A 32 63.350 -2.376 -0.915 1.00 0.00 N ATOM 442 CA PHE A 32 64.776 -2.274 -1.171 1.00 0.00 C ATOM 443 C PHE A 32 65.109 -0.832 -1.548 1.00 0.00 C ATOM 444 O PHE A 32 64.319 0.077 -1.302 1.00 0.00 O ATOM 445 CB PHE A 32 65.192 -3.207 -2.306 1.00 0.00 C ATOM 446 CG PHE A 32 64.978 -4.660 -2.033 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.770 -5.259 -2.329 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.004 -5.438 -1.529 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.582 -6.611 -2.124 1.00 0.00 C ATOM 450 CE2 PHE A 32 65.822 -6.791 -1.312 1.00 0.00 C ATOM 451 CZ PHE A 32 64.609 -7.378 -1.615 1.00 0.00 C ATOM 0 H PHE A 32 62.809 -1.610 -1.316 1.00 0.00 H new ATOM 0 HA PHE A 32 65.319 -2.565 -0.272 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.636 -2.935 -3.203 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.248 -3.044 -2.523 1.00 0.00 H new ATOM 0 HD1 PHE A 32 62.962 -4.662 -2.726 1.00 0.00 H new ATOM 0 HD2 PHE A 32 66.957 -4.984 -1.303 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.632 -7.067 -2.362 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.626 -7.387 -0.907 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.465 -8.436 -1.454 1.00 0.00 H new ATOM 461 N ALA A 33 66.257 -0.634 -2.183 1.00 0.00 N ATOM 462 CA ALA A 33 66.676 0.690 -2.625 1.00 0.00 C ATOM 463 C ALA A 33 66.457 1.740 -1.541 1.00 0.00 C ATOM 464 O ALA A 33 65.366 2.284 -1.412 1.00 0.00 O ATOM 465 CB ALA A 33 65.935 1.080 -3.896 1.00 0.00 C ATOM 0 H ALA A 33 66.918 -1.378 -2.405 1.00 0.00 H new ATOM 0 HA ALA A 33 67.745 0.648 -2.834 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.257 2.071 -4.215 1.00 0.00 H new ATOM 0 HB2 ALA A 33 66.154 0.357 -4.681 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.862 1.092 -3.703 1.00 0.00 H new ATOM 471 N HIS A 34 67.505 2.024 -0.779 1.00 0.00 N ATOM 472 CA HIS A 34 67.449 3.021 0.295 1.00 0.00 C ATOM 473 C HIS A 34 68.880 3.500 0.644 1.00 0.00 C ATOM 474 O HIS A 34 69.546 4.120 -0.186 1.00 0.00 O ATOM 475 CB HIS A 34 66.785 2.439 1.548 1.00 0.00 C ATOM 476 CG HIS A 34 65.309 2.599 1.697 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.379 2.860 0.713 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.627 2.553 2.842 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.177 2.965 1.325 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.305 2.777 2.622 1.00 0.00 N ATOM 0 H HIS A 34 68.415 1.576 -0.883 1.00 0.00 H new ATOM 0 HA HIS A 34 66.854 3.865 -0.054 1.00 0.00 H new ATOM 0 HB2 HIS A 34 67.010 1.373 1.581 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.260 2.892 2.418 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.562 2.956 -0.286 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.065 2.364 3.811 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.245 3.173 0.821 1.00 0.00 H new ATOM 488 N GLY A 35 69.339 3.228 1.884 1.00 0.00 N ATOM 489 CA GLY A 35 70.655 3.639 2.320 1.00 0.00 C ATOM 490 C GLY A 35 71.752 2.956 1.538 1.00 0.00 C ATOM 491 O GLY A 35 71.827 3.076 0.315 1.00 0.00 O ATOM 0 H GLY A 35 68.802 2.723 2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.751 4.719 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.772 3.414 3.380 1.00 0.00 H new ATOM 495 N LEU A 36 72.592 2.214 2.246 1.00 0.00 N ATOM 496 CA LEU A 36 73.681 1.487 1.617 1.00 0.00 C ATOM 497 C LEU A 36 73.122 0.338 0.780 1.00 0.00 C ATOM 498 O LEU A 36 73.062 0.420 -0.447 1.00 0.00 O ATOM 499 CB LEU A 36 74.638 0.963 2.691 1.00 0.00 C ATOM 500 CG LEU A 36 75.645 -0.079 2.216 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.865 0.598 1.616 1.00 0.00 C ATOM 502 CD2 LEU A 36 76.035 -0.997 3.363 1.00 0.00 C ATOM 0 H LEU A 36 72.538 2.101 3.258 1.00 0.00 H new ATOM 0 HA LEU A 36 74.233 2.156 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 36 75.185 1.808 3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 36 74.048 0.532 3.500 1.00 0.00 H new ATOM 0 HG LEU A 36 75.182 -0.687 1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.574 -0.160 1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.561 1.210 0.767 1.00 0.00 H new ATOM 0 HD13 LEU A 36 77.337 1.230 2.368 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.754 -1.736 3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 36 76.483 -0.409 4.164 1.00 0.00 H new ATOM 0 HD23 LEU A 36 75.148 -1.506 3.740 1.00 0.00 H new ATOM 514 N GLY A 37 72.682 -0.714 1.460 1.00 0.00 N ATOM 515 CA GLY A 37 72.107 -1.859 0.789 1.00 0.00 C ATOM 516 C GLY A 37 73.000 -2.468 -0.265 1.00 0.00 C ATOM 517 O GLY A 37 72.870 -2.189 -1.457 1.00 0.00 O ATOM 0 H GLY A 37 72.715 -0.792 2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.869 -2.620 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.167 -1.561 0.325 1.00 0.00 H new ATOM 521 N GLU A 38 73.887 -3.329 0.187 1.00 0.00 N ATOM 522 CA GLU A 38 74.802 -4.038 -0.698 1.00 0.00 C ATOM 523 C GLU A 38 74.939 -5.472 -0.230 1.00 0.00 C ATOM 524 O GLU A 38 76.029 -6.048 -0.252 1.00 0.00 O ATOM 525 CB GLU A 38 76.180 -3.372 -0.727 1.00 0.00 C ATOM 526 CG GLU A 38 76.134 -1.859 -0.838 1.00 0.00 C ATOM 527 CD GLU A 38 77.206 -1.314 -1.761 1.00 0.00 C ATOM 528 OE1 GLU A 38 78.356 -1.795 -1.684 1.00 0.00 O ATOM 529 OE2 GLU A 38 76.896 -0.406 -2.560 1.00 0.00 O ATOM 0 H GLU A 38 73.998 -3.560 1.174 1.00 0.00 H new ATOM 0 HA GLU A 38 74.394 -4.010 -1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 38 76.722 -3.643 0.179 1.00 0.00 H new ATOM 0 HB3 GLU A 38 76.747 -3.770 -1.569 1.00 0.00 H new ATOM 0 HG2 GLU A 38 75.154 -1.554 -1.204 1.00 0.00 H new ATOM 0 HG3 GLU A 38 76.255 -1.421 0.153 1.00 0.00 H new ATOM 536 N LEU A 39 73.827 -6.040 0.221 1.00 0.00 N ATOM 537 CA LEU A 39 73.839 -7.411 0.713 1.00 0.00 C ATOM 538 C LEU A 39 74.238 -8.367 -0.392 1.00 0.00 C ATOM 539 O LEU A 39 75.188 -9.139 -0.270 1.00 0.00 O ATOM 540 CB LEU A 39 72.476 -7.805 1.274 1.00 0.00 C ATOM 541 CG LEU A 39 72.209 -7.277 2.675 1.00 0.00 C ATOM 542 CD1 LEU A 39 70.784 -7.591 3.109 1.00 0.00 C ATOM 543 CD2 LEU A 39 73.211 -7.851 3.667 1.00 0.00 C ATOM 0 H LEU A 39 72.917 -5.580 0.256 1.00 0.00 H new ATOM 0 HA LEU A 39 74.572 -7.471 1.517 1.00 0.00 H new ATOM 0 HB2 LEU A 39 71.699 -7.438 0.604 1.00 0.00 H new ATOM 0 HB3 LEU A 39 72.400 -8.892 1.286 1.00 0.00 H new ATOM 0 HG LEU A 39 72.328 -6.194 2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 39 70.616 -7.204 4.114 1.00 0.00 H new ATOM 0 HD12 LEU A 39 70.082 -7.124 2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 39 70.632 -8.670 3.106 1.00 0.00 H new ATOM 0 HD21 LEU A 39 73.002 -7.460 4.663 1.00 0.00 H new ATOM 0 HD22 LEU A 39 73.129 -8.938 3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 39 74.221 -7.566 3.370 1.00 0.00 H new ATOM 555 N ARG A 40 73.489 -8.290 -1.469 1.00 0.00 N ATOM 556 CA ARG A 40 73.707 -9.130 -2.644 1.00 0.00 C ATOM 557 C ARG A 40 74.539 -8.422 -3.709 1.00 0.00 C ATOM 558 O ARG A 40 74.338 -8.644 -4.901 1.00 0.00 O ATOM 559 CB ARG A 40 72.361 -9.543 -3.231 1.00 0.00 C ATOM 560 CG ARG A 40 71.613 -8.384 -3.863 1.00 0.00 C ATOM 561 CD ARG A 40 71.676 -8.443 -5.382 1.00 0.00 C ATOM 562 NE ARG A 40 70.371 -8.719 -5.982 1.00 0.00 N ATOM 563 CZ ARG A 40 69.968 -9.928 -6.376 1.00 0.00 C ATOM 564 NH1 ARG A 40 70.751 -10.988 -6.214 1.00 0.00 N ATOM 565 NH2 ARG A 40 68.774 -10.078 -6.931 1.00 0.00 N ATOM 0 H ARG A 40 72.706 -7.643 -1.563 1.00 0.00 H new ATOM 0 HA ARG A 40 74.264 -10.011 -2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 40 72.519 -10.319 -3.980 1.00 0.00 H new ATOM 0 HB3 ARG A 40 71.746 -9.980 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 40 70.572 -8.402 -3.540 1.00 0.00 H new ATOM 0 HG3 ARG A 40 72.039 -7.442 -3.516 1.00 0.00 H new ATOM 0 HD2 ARG A 40 72.056 -7.496 -5.765 1.00 0.00 H new ATOM 0 HD3 ARG A 40 72.383 -9.216 -5.684 1.00 0.00 H new ATOM 0 HE ARG A 40 69.728 -7.937 -6.107 1.00 0.00 H new ATOM 0 HH11 ARG A 40 71.670 -10.882 -5.785 1.00 0.00 H new ATOM 0 HH12 ARG A 40 70.433 -11.908 -6.519 1.00 0.00 H new ATOM 0 HH21 ARG A 40 68.165 -9.270 -7.056 1.00 0.00 H new ATOM 0 HH22 ARG A 40 68.464 -11.002 -7.233 1.00 0.00 H new ATOM 579 N GLN A 41 75.480 -7.586 -3.283 1.00 0.00 N ATOM 580 CA GLN A 41 76.336 -6.863 -4.204 1.00 0.00 C ATOM 581 C GLN A 41 77.666 -6.516 -3.549 1.00 0.00 C ATOM 582 O GLN A 41 78.411 -5.672 -4.049 1.00 0.00 O ATOM 583 CB GLN A 41 75.653 -5.584 -4.690 1.00 0.00 C ATOM 584 CG GLN A 41 74.528 -5.822 -5.683 1.00 0.00 C ATOM 585 CD GLN A 41 74.960 -5.611 -7.121 1.00 0.00 C ATOM 586 OE1 GLN A 41 76.031 -5.069 -7.387 1.00 0.00 O ATOM 587 NE2 GLN A 41 74.119 -6.031 -8.059 1.00 0.00 N ATOM 0 H GLN A 41 75.666 -7.395 -2.299 1.00 0.00 H new ATOM 0 HA GLN A 41 76.523 -7.511 -5.060 1.00 0.00 H new ATOM 0 HB2 GLN A 41 75.256 -5.047 -3.829 1.00 0.00 H new ATOM 0 HB3 GLN A 41 76.400 -4.938 -5.151 1.00 0.00 H new ATOM 0 HG2 GLN A 41 74.155 -6.840 -5.566 1.00 0.00 H new ATOM 0 HG3 GLN A 41 73.700 -5.151 -5.455 1.00 0.00 H new ATOM 0 HE21 GLN A 41 73.240 -6.476 -7.794 1.00 0.00 H new ATOM 0 HE22 GLN A 41 74.352 -5.909 -9.045 1.00 0.00 H new ATOM 596 N ALA A 42 77.962 -7.172 -2.433 1.00 0.00 N ATOM 597 CA ALA A 42 79.196 -6.934 -1.718 1.00 0.00 C ATOM 598 C ALA A 42 79.340 -7.885 -0.534 1.00 0.00 C ATOM 599 O ALA A 42 80.440 -8.337 -0.220 1.00 0.00 O ATOM 600 CB ALA A 42 79.270 -5.487 -1.254 1.00 0.00 C ATOM 0 H ALA A 42 77.357 -7.874 -2.008 1.00 0.00 H new ATOM 0 HA ALA A 42 80.024 -7.124 -2.401 1.00 0.00 H new ATOM 0 HB1 ALA A 42 80.205 -5.324 -0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 42 79.228 -4.825 -2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 42 78.430 -5.274 -0.593 1.00 0.00 H new ATOM 606 N ASN A 43 78.223 -8.180 0.122 1.00 0.00 N ATOM 607 CA ASN A 43 78.226 -9.076 1.271 1.00 0.00 C ATOM 608 C ASN A 43 78.265 -10.533 0.823 1.00 0.00 C ATOM 609 O ASN A 43 77.476 -10.896 -0.075 1.00 0.00 O ATOM 610 CB ASN A 43 76.993 -8.826 2.140 1.00 0.00 C ATOM 611 CG ASN A 43 77.302 -7.979 3.357 1.00 0.00 C ATOM 612 OD1 ASN A 43 77.172 -8.434 4.494 1.00 0.00 O ATOM 613 ND2 ASN A 43 77.711 -6.736 3.126 1.00 0.00 N ATOM 0 H ASN A 43 77.304 -7.811 -0.123 1.00 0.00 H new ATOM 0 HA ASN A 43 79.121 -8.873 1.859 1.00 0.00 H new ATOM 0 HB2 ASN A 43 76.226 -8.332 1.543 1.00 0.00 H new ATOM 0 HB3 ASN A 43 76.580 -9.782 2.462 1.00 0.00 H new ATOM 0 HD21 ASN A 43 77.931 -6.118 3.907 1.00 0.00 H new ATOM 0 HD22 ASN A 43 77.805 -6.400 2.168 1.00 0.00 H new TER 620 ASN A 43 HETATM 621 ZN ZN A 78 61.890 2.387 3.972 1.00 0.00 ZN