USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 312 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 175:sc= 0 (180deg=-0.0154) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 48:sc= 0.896 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.643 K(o=-0.64,f=-1.2) USER MOD Single : A 30 GLN : amide:sc=-0.000575 K(o=-0.00058,f=-1.1) USER MOD Single : A 32 GLN : amide:sc= -1.06 K(o=-1.1,f=-0.47) USER MOD Single : A 33 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.964) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -161:sc= -0.0394 (180deg=-0.289) USER MOD Single : A 41 SER OG : rot 21:sc= 0.473 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.803 -24.314 -17.886 1.00 0.00 N ATOM 2 CA GLY A 1 -5.816 -22.863 -17.874 1.00 0.00 C ATOM 3 C GLY A 1 -6.884 -22.300 -16.958 1.00 0.00 C ATOM 4 O GLY A 1 -7.577 -21.346 -17.313 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.114 -24.649 -18.589 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.536 -24.667 -16.945 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.749 -24.668 -18.133 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.840 -22.497 -17.557 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.980 -22.496 -18.887 1.00 0.00 H new ATOM 8 N SER A 2 -7.021 -22.892 -15.776 1.00 0.00 N ATOM 9 CA SER A 2 -8.017 -22.448 -14.808 1.00 0.00 C ATOM 10 C SER A 2 -7.373 -22.174 -13.452 1.00 0.00 C ATOM 11 O SER A 2 -7.214 -23.079 -12.634 1.00 0.00 O ATOM 12 CB SER A 2 -9.119 -23.499 -14.659 1.00 0.00 C ATOM 13 OG SER A 2 -9.643 -23.870 -15.922 1.00 0.00 O ATOM 0 H SER A 2 -6.454 -23.681 -15.465 1.00 0.00 H new ATOM 0 HA SER A 2 -8.457 -21.521 -15.176 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.721 -24.379 -14.154 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.919 -23.106 -14.031 1.00 0.00 H new ATOM 0 HG SER A 2 -10.344 -24.544 -15.800 1.00 0.00 H new ATOM 19 N SER A 3 -7.005 -20.917 -13.223 1.00 0.00 N ATOM 20 CA SER A 3 -6.374 -20.523 -11.968 1.00 0.00 C ATOM 21 C SER A 3 -7.264 -19.556 -11.193 1.00 0.00 C ATOM 22 O SER A 3 -7.143 -18.339 -11.327 1.00 0.00 O ATOM 23 CB SER A 3 -5.014 -19.877 -12.238 1.00 0.00 C ATOM 24 OG SER A 3 -4.496 -19.272 -11.066 1.00 0.00 O ATOM 0 H SER A 3 -7.133 -20.155 -13.889 1.00 0.00 H new ATOM 0 HA SER A 3 -6.229 -21.419 -11.365 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.315 -20.631 -12.601 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.113 -19.129 -13.024 1.00 0.00 H new ATOM 0 HG SER A 3 -3.626 -18.867 -11.264 1.00 0.00 H new ATOM 30 N GLY A 4 -8.161 -20.108 -10.381 1.00 0.00 N ATOM 31 CA GLY A 4 -9.059 -19.282 -9.596 1.00 0.00 C ATOM 32 C GLY A 4 -8.569 -19.080 -8.176 1.00 0.00 C ATOM 33 O GLY A 4 -7.538 -19.626 -7.784 1.00 0.00 O ATOM 0 H GLY A 4 -8.281 -21.113 -10.253 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.171 -18.312 -10.080 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.046 -19.743 -9.574 1.00 0.00 H new ATOM 37 N SER A 5 -9.309 -18.292 -7.403 1.00 0.00 N ATOM 38 CA SER A 5 -8.941 -18.014 -6.020 1.00 0.00 C ATOM 39 C SER A 5 -10.137 -18.205 -5.091 1.00 0.00 C ATOM 40 O SER A 5 -11.284 -18.001 -5.488 1.00 0.00 O ATOM 41 CB SER A 5 -8.402 -16.588 -5.889 1.00 0.00 C ATOM 42 OG SER A 5 -7.213 -16.422 -6.642 1.00 0.00 O ATOM 0 H SER A 5 -10.167 -17.835 -7.711 1.00 0.00 H new ATOM 0 HA SER A 5 -8.161 -18.717 -5.730 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.155 -15.878 -6.231 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.206 -16.365 -4.840 1.00 0.00 H new ATOM 0 HG SER A 5 -6.889 -15.502 -6.544 1.00 0.00 H new ATOM 48 N SER A 6 -9.858 -18.598 -3.852 1.00 0.00 N ATOM 49 CA SER A 6 -10.910 -18.820 -2.866 1.00 0.00 C ATOM 50 C SER A 6 -11.744 -17.558 -2.667 1.00 0.00 C ATOM 51 O SER A 6 -11.258 -16.444 -2.855 1.00 0.00 O ATOM 52 CB SER A 6 -10.303 -19.260 -1.533 1.00 0.00 C ATOM 53 OG SER A 6 -11.289 -19.823 -0.685 1.00 0.00 O ATOM 0 H SER A 6 -8.913 -18.769 -3.507 1.00 0.00 H new ATOM 0 HA SER A 6 -11.562 -19.610 -3.238 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.514 -19.990 -1.713 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.840 -18.405 -1.040 1.00 0.00 H new ATOM 0 HG SER A 6 -10.876 -20.098 0.160 1.00 0.00 H new ATOM 59 N GLY A 7 -13.004 -17.743 -2.286 1.00 0.00 N ATOM 60 CA GLY A 7 -13.887 -16.612 -2.067 1.00 0.00 C ATOM 61 C GLY A 7 -14.300 -16.471 -0.616 1.00 0.00 C ATOM 62 O GLY A 7 -15.392 -16.888 -0.229 1.00 0.00 O ATOM 0 H GLY A 7 -13.429 -18.656 -2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.388 -15.698 -2.390 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.777 -16.725 -2.686 1.00 0.00 H new ATOM 66 N THR A 8 -13.424 -15.882 0.193 1.00 0.00 N ATOM 67 CA THR A 8 -13.702 -15.689 1.610 1.00 0.00 C ATOM 68 C THR A 8 -13.895 -14.213 1.937 1.00 0.00 C ATOM 69 O THR A 8 -12.939 -13.507 2.256 1.00 0.00 O ATOM 70 CB THR A 8 -12.568 -16.253 2.487 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.329 -15.615 2.155 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.436 -17.757 2.299 1.00 0.00 C ATOM 0 H THR A 8 -12.516 -15.530 -0.110 1.00 0.00 H new ATOM 0 HA THR A 8 -14.623 -16.230 1.827 1.00 0.00 H new ATOM 0 HB THR A 8 -12.811 -16.053 3.531 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.460 -14.644 2.121 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.629 -18.133 2.928 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.371 -18.242 2.579 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.213 -17.975 1.254 1.00 0.00 H new ATOM 80 N GLY A 9 -15.140 -13.751 1.855 1.00 0.00 N ATOM 81 CA GLY A 9 -15.436 -12.360 2.146 1.00 0.00 C ATOM 82 C GLY A 9 -14.550 -11.405 1.371 1.00 0.00 C ATOM 83 O GLY A 9 -13.643 -10.794 1.935 1.00 0.00 O ATOM 0 H GLY A 9 -15.948 -14.315 1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.480 -12.156 1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.312 -12.181 3.214 1.00 0.00 H new ATOM 87 N GLU A 10 -14.812 -11.277 0.074 1.00 0.00 N ATOM 88 CA GLU A 10 -14.029 -10.391 -0.779 1.00 0.00 C ATOM 89 C GLU A 10 -14.452 -8.937 -0.588 1.00 0.00 C ATOM 90 O GLU A 10 -15.612 -8.650 -0.292 1.00 0.00 O ATOM 91 CB GLU A 10 -14.186 -10.790 -2.248 1.00 0.00 C ATOM 92 CG GLU A 10 -15.549 -10.450 -2.828 1.00 0.00 C ATOM 93 CD GLU A 10 -16.657 -11.315 -2.261 1.00 0.00 C ATOM 94 OE1 GLU A 10 -16.452 -12.541 -2.147 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.730 -10.766 -1.933 1.00 0.00 O ATOM 0 H GLU A 10 -15.560 -11.775 -0.409 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.981 -10.487 -0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.415 -10.291 -2.836 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.016 -11.862 -2.345 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.773 -9.402 -2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.519 -10.569 -3.911 1.00 0.00 H new ATOM 102 N LYS A 11 -13.503 -8.024 -0.757 1.00 0.00 N ATOM 103 CA LYS A 11 -13.775 -6.599 -0.605 1.00 0.00 C ATOM 104 C LYS A 11 -13.552 -5.859 -1.919 1.00 0.00 C ATOM 105 O LYS A 11 -12.607 -6.130 -2.660 1.00 0.00 O ATOM 106 CB LYS A 11 -12.882 -6.003 0.486 1.00 0.00 C ATOM 107 CG LYS A 11 -13.252 -6.454 1.889 1.00 0.00 C ATOM 108 CD LYS A 11 -12.548 -7.748 2.262 1.00 0.00 C ATOM 109 CE LYS A 11 -12.424 -7.899 3.771 1.00 0.00 C ATOM 110 NZ LYS A 11 -11.498 -9.004 4.143 1.00 0.00 N ATOM 0 H LYS A 11 -12.537 -8.245 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.820 -6.483 -0.316 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.846 -6.278 0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.938 -4.916 0.436 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.987 -5.675 2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.331 -6.594 1.955 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.100 -8.595 1.855 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.556 -7.767 1.810 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.065 -6.964 4.201 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.408 -8.090 4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.440 -9.075 5.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.853 -9.901 3.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.552 -8.810 3.756 1.00 0.00 H new ATOM 124 N PRO A 12 -14.441 -4.899 -2.217 1.00 0.00 N ATOM 125 CA PRO A 12 -14.361 -4.099 -3.442 1.00 0.00 C ATOM 126 C PRO A 12 -13.179 -3.135 -3.429 1.00 0.00 C ATOM 127 O PRO A 12 -12.892 -2.476 -4.428 1.00 0.00 O ATOM 128 CB PRO A 12 -15.681 -3.324 -3.447 1.00 0.00 C ATOM 129 CG PRO A 12 -16.081 -3.249 -2.014 1.00 0.00 C ATOM 130 CD PRO A 12 -15.592 -4.522 -1.380 1.00 0.00 C ATOM 0 HA PRO A 12 -14.212 -4.721 -4.325 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.555 -2.330 -3.875 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.438 -3.834 -4.043 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.639 -2.378 -1.531 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.162 -3.154 -1.915 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.300 -4.367 -0.341 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.361 -5.294 -1.383 1.00 0.00 H new ATOM 138 N TYR A 13 -12.496 -3.060 -2.292 1.00 0.00 N ATOM 139 CA TYR A 13 -11.346 -2.176 -2.149 1.00 0.00 C ATOM 140 C TYR A 13 -10.131 -2.941 -1.632 1.00 0.00 C ATOM 141 O TYR A 13 -10.085 -3.339 -0.469 1.00 0.00 O ATOM 142 CB TYR A 13 -11.677 -1.022 -1.201 1.00 0.00 C ATOM 143 CG TYR A 13 -12.948 -0.286 -1.563 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.969 0.627 -2.610 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.125 -0.503 -0.859 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.127 1.303 -2.945 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.288 0.166 -1.188 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.284 1.068 -2.231 1.00 0.00 C ATOM 149 OH TYR A 13 -16.440 1.739 -2.561 1.00 0.00 O ATOM 0 H TYR A 13 -12.719 -3.601 -1.456 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.107 -1.772 -3.133 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.769 -1.411 -0.187 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.847 -0.316 -1.198 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.065 0.812 -3.172 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.131 -1.207 -0.040 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.126 2.011 -3.761 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.195 -0.016 -0.631 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.163 1.458 -1.962 1.00 0.00 H new ATOM 159 N GLU A 14 -9.150 -3.141 -2.506 1.00 0.00 N ATOM 160 CA GLU A 14 -7.935 -3.858 -2.138 1.00 0.00 C ATOM 161 C GLU A 14 -6.694 -3.050 -2.506 1.00 0.00 C ATOM 162 O GLU A 14 -6.732 -2.202 -3.398 1.00 0.00 O ATOM 163 CB GLU A 14 -7.892 -5.222 -2.829 1.00 0.00 C ATOM 164 CG GLU A 14 -7.034 -6.245 -2.105 1.00 0.00 C ATOM 165 CD GLU A 14 -7.401 -7.673 -2.462 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.443 -8.158 -1.973 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.647 -8.304 -3.231 1.00 0.00 O ATOM 0 H GLU A 14 -9.173 -2.817 -3.473 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.944 -4.006 -1.058 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.908 -5.608 -2.915 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.512 -5.094 -3.843 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.986 -6.072 -2.348 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.139 -6.105 -1.029 1.00 0.00 H new ATOM 174 N CYS A 15 -5.593 -3.319 -1.811 1.00 0.00 N ATOM 175 CA CYS A 15 -4.339 -2.618 -2.062 1.00 0.00 C ATOM 176 C CYS A 15 -3.376 -3.494 -2.859 1.00 0.00 C ATOM 177 O CYS A 15 -3.547 -4.710 -2.939 1.00 0.00 O ATOM 178 CB CYS A 15 -3.692 -2.199 -0.741 1.00 0.00 C ATOM 179 SG CYS A 15 -2.161 -1.232 -0.938 1.00 0.00 S ATOM 0 H CYS A 15 -5.544 -4.018 -1.069 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.561 -1.726 -2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.409 -1.612 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.472 -3.093 -0.157 1.00 0.00 H new ATOM 184 N LYS A 16 -2.363 -2.866 -3.446 1.00 0.00 N ATOM 185 CA LYS A 16 -1.371 -3.586 -4.236 1.00 0.00 C ATOM 186 C LYS A 16 -0.015 -3.587 -3.536 1.00 0.00 C ATOM 187 O LYS A 16 0.775 -4.517 -3.693 1.00 0.00 O ATOM 188 CB LYS A 16 -1.240 -2.958 -5.625 1.00 0.00 C ATOM 189 CG LYS A 16 -2.499 -3.073 -6.466 1.00 0.00 C ATOM 190 CD LYS A 16 -2.681 -4.482 -7.007 1.00 0.00 C ATOM 191 CE LYS A 16 -1.817 -4.723 -8.235 1.00 0.00 C ATOM 192 NZ LYS A 16 -2.461 -4.210 -9.476 1.00 0.00 N ATOM 0 H LYS A 16 -2.207 -1.860 -3.390 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.707 -4.618 -4.342 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.981 -1.905 -5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.415 -3.435 -6.154 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.366 -2.798 -5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.450 -2.367 -7.295 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.425 -5.206 -6.233 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.729 -4.643 -7.261 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.851 -4.237 -8.100 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.625 -5.791 -8.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.841 -4.393 -10.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.372 -4.691 -9.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.621 -3.186 -9.386 1.00 0.00 H new ATOM 206 N VAL A 17 0.247 -2.537 -2.763 1.00 0.00 N ATOM 207 CA VAL A 17 1.506 -2.418 -2.037 1.00 0.00 C ATOM 208 C VAL A 17 1.608 -3.468 -0.937 1.00 0.00 C ATOM 209 O VAL A 17 2.567 -4.238 -0.885 1.00 0.00 O ATOM 210 CB VAL A 17 1.663 -1.019 -1.413 1.00 0.00 C ATOM 211 CG1 VAL A 17 2.964 -0.927 -0.630 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.602 0.054 -2.489 1.00 0.00 C ATOM 0 H VAL A 17 -0.396 -1.757 -2.624 1.00 0.00 H new ATOM 0 HA VAL A 17 2.305 -2.577 -2.761 1.00 0.00 H new ATOM 0 HB VAL A 17 0.837 -0.854 -0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.058 0.069 -0.196 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.963 -1.671 0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.805 -1.112 -1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.715 1.036 -2.030 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.406 -0.105 -3.208 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.642 0.001 -3.002 1.00 0.00 H new ATOM 222 N CYS A 18 0.611 -3.495 -0.058 1.00 0.00 N ATOM 223 CA CYS A 18 0.587 -4.451 1.042 1.00 0.00 C ATOM 224 C CYS A 18 -0.567 -5.437 0.881 1.00 0.00 C ATOM 225 O CYS A 18 -1.009 -6.055 1.850 1.00 0.00 O ATOM 226 CB CYS A 18 0.463 -3.718 2.379 1.00 0.00 C ATOM 227 SG CYS A 18 -0.961 -2.585 2.477 1.00 0.00 S ATOM 0 H CYS A 18 -0.191 -2.865 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 18 1.523 -5.009 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.384 -4.454 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.377 -3.152 2.557 1.00 0.00 H new ATOM 232 N SER A 19 -1.050 -5.578 -0.349 1.00 0.00 N ATOM 233 CA SER A 19 -2.154 -6.486 -0.637 1.00 0.00 C ATOM 234 C SER A 19 -3.176 -6.475 0.496 1.00 0.00 C ATOM 235 O SER A 19 -3.814 -7.489 0.782 1.00 0.00 O ATOM 236 CB SER A 19 -1.631 -7.907 -0.854 1.00 0.00 C ATOM 237 OG SER A 19 -1.024 -8.038 -2.128 1.00 0.00 O ATOM 0 H SER A 19 -0.694 -5.075 -1.162 1.00 0.00 H new ATOM 0 HA SER A 19 -2.644 -6.144 -1.549 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.909 -8.155 -0.076 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.452 -8.618 -0.764 1.00 0.00 H new ATOM 0 HG SER A 19 -0.696 -8.955 -2.242 1.00 0.00 H new ATOM 243 N LYS A 20 -3.325 -5.322 1.138 1.00 0.00 N ATOM 244 CA LYS A 20 -4.269 -5.176 2.240 1.00 0.00 C ATOM 245 C LYS A 20 -5.687 -4.971 1.718 1.00 0.00 C ATOM 246 O LYS A 20 -5.886 -4.422 0.634 1.00 0.00 O ATOM 247 CB LYS A 20 -3.867 -3.998 3.131 1.00 0.00 C ATOM 248 CG LYS A 20 -4.713 -3.868 4.386 1.00 0.00 C ATOM 249 CD LYS A 20 -4.203 -2.758 5.289 1.00 0.00 C ATOM 250 CE LYS A 20 -5.119 -2.547 6.485 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.795 -3.477 7.602 1.00 0.00 N ATOM 0 H LYS A 20 -2.804 -4.474 0.914 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.246 -6.093 2.829 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.821 -4.111 3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.942 -3.076 2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.748 -3.667 4.109 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.707 -4.813 4.930 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.199 -3.003 5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.126 -1.831 4.720 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.031 -1.518 6.832 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.155 -2.693 6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.441 -3.302 8.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.903 -4.459 7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.814 -3.320 7.911 1.00 0.00 H new ATOM 265 N ALA A 21 -6.670 -5.413 2.496 1.00 0.00 N ATOM 266 CA ALA A 21 -8.069 -5.275 2.112 1.00 0.00 C ATOM 267 C ALA A 21 -8.823 -4.390 3.099 1.00 0.00 C ATOM 268 O ALA A 21 -8.454 -4.294 4.270 1.00 0.00 O ATOM 269 CB ALA A 21 -8.728 -6.643 2.017 1.00 0.00 C ATOM 0 H ALA A 21 -6.523 -5.870 3.396 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.106 -4.798 1.133 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.773 -6.524 1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.212 -7.244 1.269 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.672 -7.142 2.985 1.00 0.00 H new ATOM 275 N PHE A 22 -9.881 -3.745 2.619 1.00 0.00 N ATOM 276 CA PHE A 22 -10.687 -2.866 3.459 1.00 0.00 C ATOM 277 C PHE A 22 -12.173 -3.036 3.157 1.00 0.00 C ATOM 278 O PHE A 22 -12.554 -3.398 2.043 1.00 0.00 O ATOM 279 CB PHE A 22 -10.276 -1.407 3.249 1.00 0.00 C ATOM 280 CG PHE A 22 -8.790 -1.213 3.138 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.110 -1.610 1.998 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.074 -0.633 4.173 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.743 -1.433 1.892 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.708 -0.453 4.072 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.041 -0.854 2.931 1.00 0.00 C ATOM 0 H PHE A 22 -10.200 -3.814 1.653 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.513 -3.140 4.500 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.752 -1.030 2.344 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.652 -0.809 4.079 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.654 -2.063 1.183 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.589 -0.318 5.068 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.225 -1.747 0.998 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.162 0.001 4.885 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.973 -0.715 2.851 1.00 0.00 H new ATOM 295 N THR A 23 -13.008 -2.772 4.156 1.00 0.00 N ATOM 296 CA THR A 23 -14.452 -2.897 3.999 1.00 0.00 C ATOM 297 C THR A 23 -15.053 -1.623 3.416 1.00 0.00 C ATOM 298 O THR A 23 -16.101 -1.661 2.772 1.00 0.00 O ATOM 299 CB THR A 23 -15.138 -3.207 5.343 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.558 -3.256 5.168 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.787 -2.157 6.386 1.00 0.00 C ATOM 0 H THR A 23 -12.709 -2.470 5.083 1.00 0.00 H new ATOM 0 HA THR A 23 -14.626 -3.725 3.312 1.00 0.00 H new ATOM 0 HB THR A 23 -14.781 -4.176 5.692 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.987 -3.455 6.026 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.283 -2.398 7.326 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.708 -2.142 6.539 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.118 -1.177 6.042 1.00 0.00 H new ATOM 309 N GLN A 24 -14.384 -0.499 3.646 1.00 0.00 N ATOM 310 CA GLN A 24 -14.854 0.786 3.143 1.00 0.00 C ATOM 311 C GLN A 24 -13.750 1.509 2.379 1.00 0.00 C ATOM 312 O GLN A 24 -12.567 1.363 2.689 1.00 0.00 O ATOM 313 CB GLN A 24 -15.348 1.661 4.297 1.00 0.00 C ATOM 314 CG GLN A 24 -16.690 1.223 4.861 1.00 0.00 C ATOM 315 CD GLN A 24 -17.181 2.132 5.970 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.947 3.067 5.730 1.00 0.00 O ATOM 317 NE2 GLN A 24 -16.743 1.863 7.194 1.00 0.00 N ATOM 0 H GLN A 24 -13.515 -0.452 4.177 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.681 0.598 2.459 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.606 1.648 5.095 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.427 2.692 3.952 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.428 1.203 4.059 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.605 0.205 5.241 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.109 1.079 7.348 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.040 2.441 7.980 1.00 0.00 H new ATOM 326 N LYS A 25 -14.143 2.289 1.377 1.00 0.00 N ATOM 327 CA LYS A 25 -13.187 3.036 0.568 1.00 0.00 C ATOM 328 C LYS A 25 -12.398 4.019 1.427 1.00 0.00 C ATOM 329 O LYS A 25 -11.191 4.183 1.249 1.00 0.00 O ATOM 330 CB LYS A 25 -13.912 3.787 -0.551 1.00 0.00 C ATOM 331 CG LYS A 25 -14.958 4.767 -0.046 1.00 0.00 C ATOM 332 CD LYS A 25 -15.422 5.704 -1.150 1.00 0.00 C ATOM 333 CE LYS A 25 -16.760 6.343 -0.811 1.00 0.00 C ATOM 334 NZ LYS A 25 -17.298 7.138 -1.949 1.00 0.00 N ATOM 0 H LYS A 25 -15.118 2.420 1.106 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.488 2.325 0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.178 4.327 -1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.392 3.064 -1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.812 4.217 0.349 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.545 5.350 0.778 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.675 6.482 -1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.508 5.152 -2.086 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -17.475 5.566 -0.540 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -16.644 6.988 0.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -18.211 7.557 -1.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -16.627 7.895 -2.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -17.432 6.518 -2.773 1.00 0.00 H new ATOM 348 N ALA A 26 -13.087 4.669 2.359 1.00 0.00 N ATOM 349 CA ALA A 26 -12.449 5.633 3.247 1.00 0.00 C ATOM 350 C ALA A 26 -11.210 5.036 3.905 1.00 0.00 C ATOM 351 O ALA A 26 -10.144 5.653 3.919 1.00 0.00 O ATOM 352 CB ALA A 26 -13.434 6.107 4.305 1.00 0.00 C ATOM 0 H ALA A 26 -14.087 4.546 2.519 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.134 6.489 2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.945 6.826 4.961 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.288 6.580 3.821 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.776 5.254 4.892 1.00 0.00 H new ATOM 358 N HIS A 27 -11.356 3.833 4.450 1.00 0.00 N ATOM 359 CA HIS A 27 -10.247 3.153 5.111 1.00 0.00 C ATOM 360 C HIS A 27 -9.049 3.032 4.174 1.00 0.00 C ATOM 361 O HIS A 27 -7.909 3.277 4.572 1.00 0.00 O ATOM 362 CB HIS A 27 -10.681 1.765 5.584 1.00 0.00 C ATOM 363 CG HIS A 27 -9.891 1.256 6.750 1.00 0.00 C ATOM 364 ND1 HIS A 27 -9.768 -0.085 7.048 1.00 0.00 N ATOM 365 CD2 HIS A 27 -9.179 1.916 7.694 1.00 0.00 C ATOM 366 CE1 HIS A 27 -9.017 -0.227 8.125 1.00 0.00 C ATOM 367 NE2 HIS A 27 -8.646 0.972 8.536 1.00 0.00 N ATOM 0 H HIS A 27 -12.231 3.309 4.447 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.952 3.747 5.976 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.736 1.796 5.856 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -10.586 1.062 4.756 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.054 2.986 7.770 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.751 -1.165 8.591 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.059 1.165 9.347 1.00 0.00 H new ATOM 375 N LEU A 28 -9.313 2.651 2.929 1.00 0.00 N ATOM 376 CA LEU A 28 -8.257 2.496 1.935 1.00 0.00 C ATOM 377 C LEU A 28 -7.636 3.845 1.586 1.00 0.00 C ATOM 378 O LEU A 28 -6.420 4.017 1.656 1.00 0.00 O ATOM 379 CB LEU A 28 -8.810 1.834 0.672 1.00 0.00 C ATOM 380 CG LEU A 28 -7.884 1.830 -0.544 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.937 0.641 -0.490 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.695 1.809 -1.832 1.00 0.00 C ATOM 0 H LEU A 28 -10.250 2.444 2.584 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.482 1.859 2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.068 0.802 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.736 2.339 0.397 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.290 2.743 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.285 0.655 -1.364 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.332 0.699 0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.514 -0.284 -0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.019 1.806 -2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.315 0.913 -1.857 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.332 2.693 -1.875 1.00 0.00 H new ATOM 394 N ALA A 29 -8.481 4.800 1.211 1.00 0.00 N ATOM 395 CA ALA A 29 -8.016 6.135 0.855 1.00 0.00 C ATOM 396 C ALA A 29 -7.090 6.698 1.927 1.00 0.00 C ATOM 397 O ALA A 29 -6.056 7.289 1.618 1.00 0.00 O ATOM 398 CB ALA A 29 -9.200 7.065 0.636 1.00 0.00 C ATOM 0 H ALA A 29 -9.491 4.674 1.146 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.450 6.060 -0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.838 8.058 0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.822 6.678 -0.171 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.789 7.126 1.551 1.00 0.00 H new ATOM 404 N GLN A 30 -7.468 6.510 3.187 1.00 0.00 N ATOM 405 CA GLN A 30 -6.671 7.001 4.305 1.00 0.00 C ATOM 406 C GLN A 30 -5.384 6.196 4.451 1.00 0.00 C ATOM 407 O GLN A 30 -4.330 6.743 4.777 1.00 0.00 O ATOM 408 CB GLN A 30 -7.478 6.935 5.603 1.00 0.00 C ATOM 409 CG GLN A 30 -6.702 7.399 6.825 1.00 0.00 C ATOM 410 CD GLN A 30 -7.570 7.494 8.065 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.787 7.658 7.974 1.00 0.00 O ATOM 412 NE2 GLN A 30 -6.947 7.390 9.233 1.00 0.00 N ATOM 0 H GLN A 30 -8.321 6.021 3.459 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.408 8.039 4.102 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.373 7.548 5.497 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.811 5.910 5.762 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.880 6.708 7.013 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.258 8.374 6.621 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.936 7.255 9.262 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.479 7.445 10.101 1.00 0.00 H new ATOM 421 N HIS A 31 -5.477 4.892 4.207 1.00 0.00 N ATOM 422 CA HIS A 31 -4.319 4.010 4.312 1.00 0.00 C ATOM 423 C HIS A 31 -3.261 4.379 3.277 1.00 0.00 C ATOM 424 O HIS A 31 -2.091 4.562 3.611 1.00 0.00 O ATOM 425 CB HIS A 31 -4.744 2.553 4.128 1.00 0.00 C ATOM 426 CG HIS A 31 -3.669 1.684 3.551 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.565 1.276 4.269 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.533 1.145 2.317 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.796 0.524 3.502 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.362 0.428 2.312 1.00 0.00 N ATOM 0 H HIS A 31 -6.341 4.423 3.936 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.888 4.132 5.306 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.049 2.147 5.093 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.617 2.517 3.477 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.372 1.517 5.241 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.218 1.258 1.490 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.864 0.066 3.797 1.00 0.00 H new ATOM 438 N GLN A 32 -3.680 4.485 2.020 1.00 0.00 N ATOM 439 CA GLN A 32 -2.767 4.831 0.937 1.00 0.00 C ATOM 440 C GLN A 32 -1.703 5.813 1.414 1.00 0.00 C ATOM 441 O GLN A 32 -0.525 5.679 1.083 1.00 0.00 O ATOM 442 CB GLN A 32 -3.541 5.429 -0.239 1.00 0.00 C ATOM 443 CG GLN A 32 -4.166 4.386 -1.151 1.00 0.00 C ATOM 444 CD GLN A 32 -5.332 4.932 -1.950 1.00 0.00 C ATOM 445 OE1 GLN A 32 -5.388 6.125 -2.252 1.00 0.00 O ATOM 446 NE2 GLN A 32 -6.272 4.061 -2.299 1.00 0.00 N ATOM 0 H GLN A 32 -4.645 4.336 1.727 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.270 3.918 0.609 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.326 6.079 0.147 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.868 6.055 -0.825 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.408 4.007 -1.836 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.505 3.541 -0.551 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.186 3.082 -2.028 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -7.080 4.372 -2.838 1.00 0.00 H new ATOM 455 N LYS A 33 -2.126 6.802 2.194 1.00 0.00 N ATOM 456 CA LYS A 33 -1.210 7.809 2.719 1.00 0.00 C ATOM 457 C LYS A 33 0.064 7.160 3.250 1.00 0.00 C ATOM 458 O LYS A 33 1.172 7.536 2.864 1.00 0.00 O ATOM 459 CB LYS A 33 -1.887 8.613 3.831 1.00 0.00 C ATOM 460 CG LYS A 33 -2.818 9.697 3.317 1.00 0.00 C ATOM 461 CD LYS A 33 -4.088 9.107 2.725 1.00 0.00 C ATOM 462 CE LYS A 33 -5.050 10.195 2.273 1.00 0.00 C ATOM 463 NZ LYS A 33 -5.964 10.618 3.369 1.00 0.00 N ATOM 0 H LYS A 33 -3.098 6.928 2.477 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.942 8.482 1.904 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.452 7.932 4.468 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.120 9.071 4.456 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.075 10.373 4.132 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.304 10.290 2.561 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.834 8.470 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.576 8.473 3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.484 11.057 1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.638 9.832 1.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.237 11.612 3.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.815 10.021 3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.479 10.518 4.284 1.00 0.00 H new ATOM 477 N THR A 34 -0.099 6.183 4.136 1.00 0.00 N ATOM 478 CA THR A 34 1.038 5.482 4.719 1.00 0.00 C ATOM 479 C THR A 34 2.064 5.115 3.653 1.00 0.00 C ATOM 480 O THR A 34 3.265 5.067 3.922 1.00 0.00 O ATOM 481 CB THR A 34 0.594 4.201 5.450 1.00 0.00 C ATOM 482 OG1 THR A 34 1.663 3.705 6.264 1.00 0.00 O ATOM 483 CG2 THR A 34 0.168 3.131 4.456 1.00 0.00 C ATOM 0 H THR A 34 -1.008 5.859 4.466 1.00 0.00 H new ATOM 0 HA THR A 34 1.493 6.163 5.438 1.00 0.00 H new ATOM 0 HB THR A 34 -0.259 4.447 6.082 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.372 2.891 6.726 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.141 2.236 4.995 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.665 3.501 3.858 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.005 2.889 3.801 1.00 0.00 H new ATOM 491 N HIS A 35 1.584 4.858 2.440 1.00 0.00 N ATOM 492 CA HIS A 35 2.460 4.496 1.332 1.00 0.00 C ATOM 493 C HIS A 35 3.046 5.742 0.674 1.00 0.00 C ATOM 494 O HIS A 35 2.421 6.803 0.660 1.00 0.00 O ATOM 495 CB HIS A 35 1.695 3.671 0.297 1.00 0.00 C ATOM 496 CG HIS A 35 1.348 2.292 0.768 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.166 1.552 1.596 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.264 1.520 0.524 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.600 0.383 1.840 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.444 0.339 1.201 1.00 0.00 N ATOM 0 H HIS A 35 0.593 4.894 2.200 1.00 0.00 H new ATOM 0 HA HIS A 35 3.279 3.896 1.730 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.778 4.197 0.031 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.294 3.596 -0.611 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.067 1.859 1.963 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.585 1.784 -0.089 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.012 -0.402 2.456 1.00 0.00 H new ATOM 508 N THR A 36 4.252 5.607 0.130 1.00 0.00 N ATOM 509 CA THR A 36 4.923 6.722 -0.527 1.00 0.00 C ATOM 510 C THR A 36 4.630 6.734 -2.023 1.00 0.00 C ATOM 511 O THR A 36 4.386 5.690 -2.627 1.00 0.00 O ATOM 512 CB THR A 36 6.447 6.664 -0.314 1.00 0.00 C ATOM 513 OG1 THR A 36 6.963 5.417 -0.795 1.00 0.00 O ATOM 514 CG2 THR A 36 6.795 6.828 1.158 1.00 0.00 C ATOM 0 H THR A 36 4.784 4.737 0.132 1.00 0.00 H new ATOM 0 HA THR A 36 4.535 7.635 -0.076 1.00 0.00 H new ATOM 0 HB THR A 36 6.900 7.484 -0.872 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.933 5.389 -0.657 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.877 6.784 1.283 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.428 7.791 1.514 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.330 6.027 1.733 1.00 0.00 H new ATOM 522 N GLY A 37 4.658 7.924 -2.617 1.00 0.00 N ATOM 523 CA GLY A 37 4.394 8.049 -4.038 1.00 0.00 C ATOM 524 C GLY A 37 4.704 9.437 -4.565 1.00 0.00 C ATOM 525 O GLY A 37 3.885 10.042 -5.255 1.00 0.00 O ATOM 0 H GLY A 37 4.859 8.803 -2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.990 7.316 -4.581 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.347 7.815 -4.232 1.00 0.00 H new ATOM 529 N GLU A 38 5.890 9.941 -4.237 1.00 0.00 N ATOM 530 CA GLU A 38 6.303 11.267 -4.681 1.00 0.00 C ATOM 531 C GLU A 38 7.403 11.170 -5.735 1.00 0.00 C ATOM 532 O GLU A 38 8.550 10.847 -5.424 1.00 0.00 O ATOM 533 CB GLU A 38 6.793 12.097 -3.492 1.00 0.00 C ATOM 534 CG GLU A 38 7.099 13.543 -3.844 1.00 0.00 C ATOM 535 CD GLU A 38 7.117 14.448 -2.628 1.00 0.00 C ATOM 536 OE1 GLU A 38 7.884 14.159 -1.685 1.00 0.00 O ATOM 537 OE2 GLU A 38 6.365 15.445 -2.618 1.00 0.00 O ATOM 0 H GLU A 38 6.580 9.452 -3.667 1.00 0.00 H new ATOM 0 HA GLU A 38 5.438 11.759 -5.127 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.036 12.075 -2.708 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.690 11.634 -3.082 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.066 13.594 -4.345 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.354 13.906 -4.552 1.00 0.00 H new ATOM 544 N LYS A 39 7.045 11.452 -6.983 1.00 0.00 N ATOM 545 CA LYS A 39 7.999 11.398 -8.084 1.00 0.00 C ATOM 546 C LYS A 39 8.238 12.787 -8.666 1.00 0.00 C ATOM 547 O LYS A 39 7.650 13.173 -9.676 1.00 0.00 O ATOM 548 CB LYS A 39 7.493 10.455 -9.178 1.00 0.00 C ATOM 549 CG LYS A 39 7.552 8.987 -8.792 1.00 0.00 C ATOM 550 CD LYS A 39 6.355 8.585 -7.946 1.00 0.00 C ATOM 551 CE LYS A 39 6.203 7.073 -7.880 1.00 0.00 C ATOM 552 NZ LYS A 39 5.790 6.498 -9.190 1.00 0.00 N ATOM 0 H LYS A 39 6.100 11.721 -7.257 1.00 0.00 H new ATOM 0 HA LYS A 39 8.944 11.019 -7.695 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.464 10.716 -9.423 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.085 10.609 -10.080 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.585 8.374 -9.693 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.471 8.792 -8.240 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.469 8.985 -6.938 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.449 9.025 -8.363 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.148 6.627 -7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.464 6.815 -7.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.391 5.549 -9.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.073 7.111 -9.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.618 6.432 -9.816 1.00 0.00 H new ATOM 566 N PRO A 40 9.122 13.558 -8.015 1.00 0.00 N ATOM 567 CA PRO A 40 9.461 14.916 -8.452 1.00 0.00 C ATOM 568 C PRO A 40 10.260 14.925 -9.751 1.00 0.00 C ATOM 569 O PRO A 40 11.074 14.035 -9.996 1.00 0.00 O ATOM 570 CB PRO A 40 10.309 15.458 -7.299 1.00 0.00 C ATOM 571 CG PRO A 40 10.891 14.248 -6.655 1.00 0.00 C ATOM 572 CD PRO A 40 9.861 13.163 -6.804 1.00 0.00 C ATOM 0 HA PRO A 40 8.572 15.510 -8.662 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.089 16.127 -7.662 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.702 16.028 -6.595 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.828 13.964 -7.133 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.113 14.434 -5.604 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.324 12.183 -6.917 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.207 13.108 -5.934 1.00 0.00 H new ATOM 580 N SER A 41 10.021 15.936 -10.580 1.00 0.00 N ATOM 581 CA SER A 41 10.716 16.059 -11.856 1.00 0.00 C ATOM 582 C SER A 41 10.846 14.700 -12.537 1.00 0.00 C ATOM 583 O SER A 41 11.869 14.395 -13.149 1.00 0.00 O ATOM 584 CB SER A 41 12.102 16.673 -11.649 1.00 0.00 C ATOM 585 OG SER A 41 12.868 15.907 -10.735 1.00 0.00 O ATOM 0 H SER A 41 9.351 16.682 -10.391 1.00 0.00 H new ATOM 0 HA SER A 41 10.129 16.714 -12.500 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.623 16.733 -12.604 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.000 17.693 -11.278 1.00 0.00 H new ATOM 0 HG SER A 41 12.507 14.997 -10.687 1.00 0.00 H new ATOM 591 N GLY A 42 9.801 13.886 -12.424 1.00 0.00 N ATOM 592 CA GLY A 42 9.818 12.568 -13.033 1.00 0.00 C ATOM 593 C GLY A 42 8.444 11.929 -13.069 1.00 0.00 C ATOM 594 O GLY A 42 8.161 10.974 -12.345 1.00 0.00 O ATOM 0 H GLY A 42 8.943 14.115 -11.922 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.206 12.645 -14.049 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.501 11.924 -12.479 1.00 0.00 H new ATOM 598 N PRO A 43 7.561 12.461 -13.927 1.00 0.00 N ATOM 599 CA PRO A 43 6.194 11.952 -14.074 1.00 0.00 C ATOM 600 C PRO A 43 6.155 10.578 -14.733 1.00 0.00 C ATOM 601 O PRO A 43 5.082 10.022 -14.968 1.00 0.00 O ATOM 602 CB PRO A 43 5.522 12.995 -14.970 1.00 0.00 C ATOM 603 CG PRO A 43 6.639 13.611 -15.739 1.00 0.00 C ATOM 604 CD PRO A 43 7.829 13.601 -14.820 1.00 0.00 C ATOM 0 HA PRO A 43 5.703 11.818 -13.110 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.791 12.534 -15.634 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.990 13.741 -14.379 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.844 13.047 -16.649 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.389 14.627 -16.043 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.761 13.470 -15.370 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.916 14.535 -14.265 1.00 0.00 H new ATOM 612 N SER A 44 7.331 10.036 -15.030 1.00 0.00 N ATOM 613 CA SER A 44 7.431 8.727 -15.667 1.00 0.00 C ATOM 614 C SER A 44 6.859 7.639 -14.763 1.00 0.00 C ATOM 615 O SER A 44 6.920 7.738 -13.538 1.00 0.00 O ATOM 616 CB SER A 44 8.889 8.411 -16.005 1.00 0.00 C ATOM 617 OG SER A 44 9.647 8.184 -14.830 1.00 0.00 O ATOM 0 H SER A 44 8.228 10.482 -14.840 1.00 0.00 H new ATOM 0 HA SER A 44 6.850 8.753 -16.589 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.934 7.531 -16.646 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.323 9.238 -16.567 1.00 0.00 H new ATOM 0 HG SER A 44 10.575 7.982 -15.073 1.00 0.00 H new ATOM 623 N SER A 45 6.302 6.600 -15.378 1.00 0.00 N ATOM 624 CA SER A 45 5.715 5.494 -14.631 1.00 0.00 C ATOM 625 C SER A 45 4.770 6.010 -13.550 1.00 0.00 C ATOM 626 O SER A 45 4.762 5.510 -12.426 1.00 0.00 O ATOM 627 CB SER A 45 6.814 4.639 -13.997 1.00 0.00 C ATOM 628 OG SER A 45 7.311 3.684 -14.918 1.00 0.00 O ATOM 0 H SER A 45 6.245 6.501 -16.392 1.00 0.00 H new ATOM 0 HA SER A 45 5.143 4.881 -15.327 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.628 5.280 -13.658 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.421 4.130 -13.117 1.00 0.00 H new ATOM 0 HG SER A 45 8.013 3.151 -14.490 1.00 0.00 H new ATOM 634 N GLY A 46 3.972 7.015 -13.900 1.00 0.00 N ATOM 635 CA GLY A 46 3.034 7.583 -12.950 1.00 0.00 C ATOM 636 C GLY A 46 3.609 8.773 -12.208 1.00 0.00 C ATOM 637 O GLY A 46 3.734 9.844 -12.799 1.00 0.00 O ATOM 0 H GLY A 46 3.959 7.445 -14.825 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.130 7.889 -13.476 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.741 6.818 -12.231 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.132 -0.835 1.172 1.00 0.00 ZN