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+ 180:sc= 0 (180deg=0) 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 12:sc= 0.61! USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 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 -51:sc= 0.136 USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.102 (180deg=-1) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0399 X(o=-0.04,f=-0.49) USER MOD Single : A 25 LYS NZ :NH3+ -159:sc= -0.0339 (180deg=-0.594) USER MOD Single : A 27 HIS : no HD1:sc= -0.0848 X(o=-0.085,f=-0.012) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.32 K(o=-1.3,f=-2.1!) USER MOD Single : A 33 LYS NZ :NH3+ -114:sc= 1.14 (180deg=-0.603) USER MOD Single : A 34 THR OG1 : rot -67:sc= 0.968 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc=-0.00879 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc=-0.00228 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.668 -32.528 -12.309 1.00 0.00 N ATOM 2 CA GLY A 1 -15.308 -31.533 -11.315 1.00 0.00 C ATOM 3 C GLY A 1 -16.424 -30.541 -11.058 1.00 0.00 C ATOM 4 O GLY A 1 -16.469 -29.474 -11.670 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.872 -33.183 -12.449 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.500 -33.060 -11.983 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.890 -32.056 -13.209 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.049 -32.033 -10.382 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.419 -30.997 -11.647 1.00 0.00 H new ATOM 8 N SER A 2 -17.329 -30.892 -10.150 1.00 0.00 N ATOM 9 CA SER A 2 -18.454 -30.026 -9.816 1.00 0.00 C ATOM 10 C SER A 2 -17.967 -28.708 -9.222 1.00 0.00 C ATOM 11 O SER A 2 -18.228 -27.635 -9.766 1.00 0.00 O ATOM 12 CB SER A 2 -19.391 -30.728 -8.831 1.00 0.00 C ATOM 13 OG SER A 2 -20.101 -31.779 -9.463 1.00 0.00 O ATOM 0 H SER A 2 -17.305 -31.770 -9.632 1.00 0.00 H new ATOM 0 HA SER A 2 -19.000 -29.811 -10.734 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.814 -31.125 -7.996 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.095 -30.006 -8.417 1.00 0.00 H new ATOM 0 HG SER A 2 -20.691 -32.213 -8.812 1.00 0.00 H new ATOM 19 N SER A 3 -17.259 -28.798 -8.101 1.00 0.00 N ATOM 20 CA SER A 3 -16.738 -27.613 -7.429 1.00 0.00 C ATOM 21 C SER A 3 -16.010 -26.704 -8.415 1.00 0.00 C ATOM 22 O SER A 3 -15.387 -27.175 -9.366 1.00 0.00 O ATOM 23 CB SER A 3 -15.791 -28.017 -6.297 1.00 0.00 C ATOM 24 OG SER A 3 -15.596 -26.947 -5.389 1.00 0.00 O ATOM 0 H SER A 3 -17.033 -29.679 -7.639 1.00 0.00 H new ATOM 0 HA SER A 3 -17.581 -27.064 -7.010 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.199 -28.878 -5.767 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.832 -28.324 -6.713 1.00 0.00 H new ATOM 0 HG SER A 3 -14.989 -27.231 -4.674 1.00 0.00 H new ATOM 30 N GLY A 4 -16.096 -25.398 -8.181 1.00 0.00 N ATOM 31 CA GLY A 4 -15.442 -24.444 -9.057 1.00 0.00 C ATOM 32 C GLY A 4 -15.241 -23.094 -8.397 1.00 0.00 C ATOM 33 O GLY A 4 -15.849 -22.102 -8.798 1.00 0.00 O ATOM 0 H GLY A 4 -16.607 -24.984 -7.401 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.475 -24.842 -9.365 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.038 -24.318 -9.961 1.00 0.00 H new ATOM 37 N SER A 5 -14.386 -23.056 -7.379 1.00 0.00 N ATOM 38 CA SER A 5 -14.111 -21.819 -6.658 1.00 0.00 C ATOM 39 C SER A 5 -12.644 -21.746 -6.246 1.00 0.00 C ATOM 40 O SER A 5 -12.141 -22.619 -5.539 1.00 0.00 O ATOM 41 CB SER A 5 -15.005 -21.716 -5.421 1.00 0.00 C ATOM 42 OG SER A 5 -14.584 -22.616 -4.410 1.00 0.00 O ATOM 0 H SER A 5 -13.872 -23.868 -7.036 1.00 0.00 H new ATOM 0 HA SER A 5 -14.326 -20.983 -7.324 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.983 -20.696 -5.037 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.038 -21.931 -5.696 1.00 0.00 H new ATOM 0 HG SER A 5 -13.703 -22.979 -4.641 1.00 0.00 H new ATOM 48 N SER A 6 -11.962 -20.697 -6.695 1.00 0.00 N ATOM 49 CA SER A 6 -10.551 -20.510 -6.377 1.00 0.00 C ATOM 50 C SER A 6 -10.281 -19.078 -5.925 1.00 0.00 C ATOM 51 O SER A 6 -10.229 -18.157 -6.740 1.00 0.00 O ATOM 52 CB SER A 6 -9.684 -20.845 -7.592 1.00 0.00 C ATOM 53 OG SER A 6 -8.336 -21.063 -7.213 1.00 0.00 O ATOM 0 H SER A 6 -12.363 -19.964 -7.280 1.00 0.00 H new ATOM 0 HA SER A 6 -10.296 -21.185 -5.560 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.074 -21.734 -8.087 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.735 -20.030 -8.314 1.00 0.00 H new ATOM 0 HG SER A 6 -7.803 -21.277 -8.007 1.00 0.00 H new ATOM 59 N GLY A 7 -10.111 -18.898 -4.619 1.00 0.00 N ATOM 60 CA GLY A 7 -9.848 -17.576 -4.080 1.00 0.00 C ATOM 61 C GLY A 7 -10.812 -16.533 -4.609 1.00 0.00 C ATOM 62 O GLY A 7 -10.594 -15.961 -5.678 1.00 0.00 O ATOM 0 H GLY A 7 -10.151 -19.644 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.915 -17.610 -2.993 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.828 -17.282 -4.327 1.00 0.00 H new ATOM 66 N THR A 8 -11.882 -16.284 -3.861 1.00 0.00 N ATOM 67 CA THR A 8 -12.884 -15.304 -4.262 1.00 0.00 C ATOM 68 C THR A 8 -13.158 -14.307 -3.142 1.00 0.00 C ATOM 69 O THR A 8 -13.373 -14.693 -1.994 1.00 0.00 O ATOM 70 CB THR A 8 -14.206 -15.985 -4.663 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.686 -16.796 -3.585 1.00 0.00 O ATOM 72 CG2 THR A 8 -14.018 -16.843 -5.905 1.00 0.00 C ATOM 0 H THR A 8 -12.077 -16.748 -2.974 1.00 0.00 H new ATOM 0 HA THR A 8 -12.480 -14.774 -5.125 1.00 0.00 H new ATOM 0 HB THR A 8 -14.937 -15.207 -4.885 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.528 -17.224 -3.847 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.965 -17.314 -6.169 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.681 -16.218 -6.732 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.273 -17.613 -5.706 1.00 0.00 H new ATOM 80 N GLY A 9 -13.149 -13.022 -3.484 1.00 0.00 N ATOM 81 CA GLY A 9 -13.399 -11.990 -2.495 1.00 0.00 C ATOM 82 C GLY A 9 -14.324 -10.905 -3.010 1.00 0.00 C ATOM 83 O GLY A 9 -14.267 -10.539 -4.184 1.00 0.00 O ATOM 0 H GLY A 9 -12.973 -12.678 -4.428 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.835 -12.443 -1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.452 -11.543 -2.194 1.00 0.00 H new ATOM 87 N GLU A 10 -15.179 -10.392 -2.131 1.00 0.00 N ATOM 88 CA GLU A 10 -16.121 -9.344 -2.506 1.00 0.00 C ATOM 89 C GLU A 10 -15.662 -7.986 -1.983 1.00 0.00 C ATOM 90 O GLU A 10 -16.477 -7.149 -1.593 1.00 0.00 O ATOM 91 CB GLU A 10 -17.517 -9.665 -1.966 1.00 0.00 C ATOM 92 CG GLU A 10 -18.258 -10.713 -2.780 1.00 0.00 C ATOM 93 CD GLU A 10 -19.605 -11.069 -2.183 1.00 0.00 C ATOM 94 OE1 GLU A 10 -20.536 -10.242 -2.282 1.00 0.00 O ATOM 95 OE2 GLU A 10 -19.729 -12.176 -1.618 1.00 0.00 O ATOM 0 H GLU A 10 -15.239 -10.685 -1.156 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.161 -9.300 -3.594 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -17.428 -10.012 -0.937 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -18.108 -8.750 -1.944 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -18.401 -10.345 -3.796 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.647 -11.613 -2.850 1.00 0.00 H new ATOM 102 N LYS A 11 -14.350 -7.774 -1.976 1.00 0.00 N ATOM 103 CA LYS A 11 -13.780 -6.519 -1.502 1.00 0.00 C ATOM 104 C LYS A 11 -13.507 -5.571 -2.665 1.00 0.00 C ATOM 105 O LYS A 11 -12.556 -5.745 -3.429 1.00 0.00 O ATOM 106 CB LYS A 11 -12.485 -6.783 -0.730 1.00 0.00 C ATOM 107 CG LYS A 11 -12.697 -7.005 0.757 1.00 0.00 C ATOM 108 CD LYS A 11 -13.094 -8.441 1.056 1.00 0.00 C ATOM 109 CE LYS A 11 -14.603 -8.621 1.022 1.00 0.00 C ATOM 110 NZ LYS A 11 -15.220 -8.387 2.357 1.00 0.00 N ATOM 0 H LYS A 11 -13.661 -8.456 -2.294 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.504 -6.049 -0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.992 -7.659 -1.153 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.810 -5.939 -0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.782 -6.760 1.296 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.472 -6.329 1.120 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.631 -9.107 0.328 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.714 -8.728 2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.035 -7.931 0.297 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.841 -9.630 0.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.249 -8.519 2.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.827 -9.062 3.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.015 -7.416 2.669 1.00 0.00 H new ATOM 124 N PRO A 12 -14.358 -4.544 -2.805 1.00 0.00 N ATOM 125 CA PRO A 12 -14.227 -3.548 -3.873 1.00 0.00 C ATOM 126 C PRO A 12 -13.014 -2.644 -3.677 1.00 0.00 C ATOM 127 O PRO A 12 -12.696 -1.822 -4.536 1.00 0.00 O ATOM 128 CB PRO A 12 -15.521 -2.738 -3.762 1.00 0.00 C ATOM 129 CG PRO A 12 -15.947 -2.896 -2.343 1.00 0.00 C ATOM 130 CD PRO A 12 -15.513 -4.276 -1.932 1.00 0.00 C ATOM 0 HA PRO A 12 -14.081 -4.012 -4.848 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.354 -1.690 -4.011 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.282 -3.111 -4.448 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.486 -2.137 -1.710 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.026 -2.781 -2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.237 -4.313 -0.878 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.307 -5.008 -2.080 1.00 0.00 H new ATOM 138 N TYR A 13 -12.342 -2.802 -2.542 1.00 0.00 N ATOM 139 CA TYR A 13 -11.165 -1.999 -2.233 1.00 0.00 C ATOM 140 C TYR A 13 -10.031 -2.874 -1.707 1.00 0.00 C ATOM 141 O TYR A 13 -10.115 -3.423 -0.609 1.00 0.00 O ATOM 142 CB TYR A 13 -11.513 -0.922 -1.204 1.00 0.00 C ATOM 143 CG TYR A 13 -12.732 -0.106 -1.570 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.636 0.966 -2.448 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.979 -0.406 -1.037 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.747 1.715 -2.785 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.096 0.336 -1.369 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.974 1.396 -2.244 1.00 0.00 C ATOM 149 OH TYR A 13 -16.084 2.139 -2.576 1.00 0.00 O ATOM 0 H TYR A 13 -12.592 -3.479 -1.821 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.832 -1.519 -3.153 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.681 -1.396 -0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.660 -0.253 -1.088 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.676 1.218 -2.875 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.077 -1.234 -0.351 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.655 2.546 -3.469 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.058 0.088 -0.946 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.868 1.782 -2.109 1.00 0.00 H new ATOM 159 N GLU A 14 -8.971 -2.997 -2.499 1.00 0.00 N ATOM 160 CA GLU A 14 -7.820 -3.805 -2.114 1.00 0.00 C ATOM 161 C GLU A 14 -6.516 -3.110 -2.494 1.00 0.00 C ATOM 162 O GLU A 14 -6.398 -2.535 -3.576 1.00 0.00 O ATOM 163 CB GLU A 14 -7.889 -5.182 -2.778 1.00 0.00 C ATOM 164 CG GLU A 14 -6.602 -5.980 -2.659 1.00 0.00 C ATOM 165 CD GLU A 14 -5.653 -5.731 -3.815 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.778 -4.674 -4.468 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.784 -6.592 -4.067 1.00 0.00 O ATOM 0 H GLU A 14 -8.885 -2.548 -3.411 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.843 -3.931 -1.032 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.703 -5.752 -2.330 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.132 -5.056 -3.833 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.105 -5.723 -1.724 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.841 -7.043 -2.612 1.00 0.00 H new ATOM 174 N CYS A 15 -5.538 -3.167 -1.596 1.00 0.00 N ATOM 175 CA CYS A 15 -4.242 -2.543 -1.834 1.00 0.00 C ATOM 176 C CYS A 15 -3.342 -3.458 -2.659 1.00 0.00 C ATOM 177 O CYS A 15 -3.589 -4.660 -2.767 1.00 0.00 O ATOM 178 CB CYS A 15 -3.563 -2.204 -0.506 1.00 0.00 C ATOM 179 SG CYS A 15 -2.094 -1.140 -0.672 1.00 0.00 S ATOM 0 H CYS A 15 -5.619 -3.640 -0.696 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.407 -1.623 -2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.285 -1.709 0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.273 -3.131 -0.012 1.00 0.00 H new ATOM 184 N LYS A 16 -2.295 -2.882 -3.241 1.00 0.00 N ATOM 185 CA LYS A 16 -1.356 -3.644 -4.055 1.00 0.00 C ATOM 186 C LYS A 16 0.018 -3.696 -3.395 1.00 0.00 C ATOM 187 O LYS A 16 0.819 -4.588 -3.676 1.00 0.00 O ATOM 188 CB LYS A 16 -1.240 -3.025 -5.450 1.00 0.00 C ATOM 189 CG LYS A 16 -2.505 -3.154 -6.280 1.00 0.00 C ATOM 190 CD LYS A 16 -2.797 -4.604 -6.630 1.00 0.00 C ATOM 191 CE LYS A 16 -3.902 -4.715 -7.669 1.00 0.00 C ATOM 192 NZ LYS A 16 -4.136 -6.127 -8.080 1.00 0.00 N ATOM 0 H LYS A 16 -2.076 -1.889 -3.164 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.735 -4.662 -4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.987 -1.969 -5.350 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.416 -3.501 -5.982 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.347 -2.735 -5.729 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.402 -2.571 -7.195 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.891 -5.077 -7.009 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.087 -5.145 -5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.824 -4.297 -7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.639 -4.121 -8.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.896 -6.161 -8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.264 -6.519 -8.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.412 -6.689 -7.250 1.00 0.00 H new ATOM 206 N VAL A 17 0.284 -2.736 -2.515 1.00 0.00 N ATOM 207 CA VAL A 17 1.561 -2.675 -1.813 1.00 0.00 C ATOM 208 C VAL A 17 1.633 -3.727 -0.712 1.00 0.00 C ATOM 209 O VAL A 17 2.587 -4.503 -0.641 1.00 0.00 O ATOM 210 CB VAL A 17 1.795 -1.284 -1.194 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.101 -1.258 -0.415 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.788 -0.213 -2.275 1.00 0.00 C ATOM 0 H VAL A 17 -0.367 -1.990 -2.271 1.00 0.00 H new ATOM 0 HA VAL A 17 2.338 -2.872 -2.552 1.00 0.00 H new ATOM 0 HB VAL A 17 0.982 -1.073 -0.499 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.249 -0.267 0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.063 -1.998 0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.929 -1.490 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.955 0.764 -1.821 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.580 -0.418 -2.995 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.824 -0.216 -2.784 1.00 0.00 H new ATOM 222 N CYS A 18 0.619 -3.748 0.146 1.00 0.00 N ATOM 223 CA CYS A 18 0.566 -4.705 1.245 1.00 0.00 C ATOM 224 C CYS A 18 -0.604 -5.670 1.071 1.00 0.00 C ATOM 225 O CYS A 18 -0.963 -6.400 1.994 1.00 0.00 O ATOM 226 CB CYS A 18 0.442 -3.972 2.582 1.00 0.00 C ATOM 227 SG CYS A 18 -1.006 -2.872 2.695 1.00 0.00 S ATOM 0 H CYS A 18 -0.178 -3.113 0.102 1.00 0.00 H new ATOM 0 HA CYS A 18 1.492 -5.280 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.389 -4.708 3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.345 -3.384 2.747 1.00 0.00 H new ATOM 232 N SER A 19 -1.194 -5.666 -0.120 1.00 0.00 N ATOM 233 CA SER A 19 -2.325 -6.538 -0.416 1.00 0.00 C ATOM 234 C SER A 19 -3.373 -6.461 0.690 1.00 0.00 C ATOM 235 O SER A 19 -4.147 -7.396 0.896 1.00 0.00 O ATOM 236 CB SER A 19 -1.852 -7.983 -0.585 1.00 0.00 C ATOM 237 OG SER A 19 -2.816 -8.757 -1.277 1.00 0.00 O ATOM 0 H SER A 19 -0.908 -5.069 -0.896 1.00 0.00 H new ATOM 0 HA SER A 19 -2.778 -6.200 -1.348 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.909 -7.999 -1.131 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.662 -8.424 0.394 1.00 0.00 H new ATOM 0 HG SER A 19 -3.692 -8.644 -0.852 1.00 0.00 H new ATOM 243 N LYS A 20 -3.393 -5.338 1.400 1.00 0.00 N ATOM 244 CA LYS A 20 -4.346 -5.135 2.485 1.00 0.00 C ATOM 245 C LYS A 20 -5.708 -4.714 1.941 1.00 0.00 C ATOM 246 O LYS A 20 -5.843 -3.654 1.331 1.00 0.00 O ATOM 247 CB LYS A 20 -3.825 -4.075 3.458 1.00 0.00 C ATOM 248 CG LYS A 20 -4.733 -3.848 4.654 1.00 0.00 C ATOM 249 CD LYS A 20 -4.028 -3.064 5.749 1.00 0.00 C ATOM 250 CE LYS A 20 -3.314 -3.988 6.724 1.00 0.00 C ATOM 251 NZ LYS A 20 -1.935 -4.318 6.268 1.00 0.00 N ATOM 0 H LYS A 20 -2.760 -4.554 1.243 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.462 -6.081 3.015 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.839 -4.373 3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.700 -3.133 2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.626 -3.309 4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.064 -4.809 5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.308 -2.379 5.302 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.754 -2.456 6.288 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.269 -3.515 7.705 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.888 -4.907 6.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.335 -4.519 7.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.964 -5.154 5.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.541 -3.512 5.742 1.00 0.00 H new ATOM 265 N ALA A 21 -6.714 -5.552 2.168 1.00 0.00 N ATOM 266 CA ALA A 21 -8.066 -5.265 1.704 1.00 0.00 C ATOM 267 C ALA A 21 -8.883 -4.570 2.788 1.00 0.00 C ATOM 268 O ALA A 21 -8.650 -4.772 3.980 1.00 0.00 O ATOM 269 CB ALA A 21 -8.755 -6.548 1.261 1.00 0.00 C ATOM 0 H ALA A 21 -6.619 -6.435 2.670 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.995 -4.590 0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.764 -6.319 0.917 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.189 -7.003 0.448 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.807 -7.242 2.100 1.00 0.00 H new ATOM 275 N PHE A 22 -9.841 -3.751 2.366 1.00 0.00 N ATOM 276 CA PHE A 22 -10.691 -3.024 3.302 1.00 0.00 C ATOM 277 C PHE A 22 -12.163 -3.169 2.924 1.00 0.00 C ATOM 278 O PHE A 22 -12.493 -3.612 1.824 1.00 0.00 O ATOM 279 CB PHE A 22 -10.304 -1.544 3.332 1.00 0.00 C ATOM 280 CG PHE A 22 -8.857 -1.310 3.660 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.445 -1.171 4.976 1.00 0.00 C ATOM 282 CD2 PHE A 22 -7.909 -1.229 2.653 1.00 0.00 C ATOM 283 CE1 PHE A 22 -7.115 -0.954 5.280 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.577 -1.013 2.952 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.179 -0.876 4.267 1.00 0.00 C ATOM 0 H PHE A 22 -10.048 -3.574 1.383 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.544 -3.451 4.294 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.525 -1.099 2.362 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.923 -1.030 4.067 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -9.172 -1.233 5.773 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.214 -1.336 1.623 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.807 -0.845 6.309 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.848 -0.951 2.158 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.139 -0.708 4.503 1.00 0.00 H new ATOM 295 N THR A 23 -13.044 -2.793 3.846 1.00 0.00 N ATOM 296 CA THR A 23 -14.479 -2.882 3.612 1.00 0.00 C ATOM 297 C THR A 23 -15.036 -1.558 3.102 1.00 0.00 C ATOM 298 O THR A 23 -15.969 -1.536 2.299 1.00 0.00 O ATOM 299 CB THR A 23 -15.234 -3.283 4.894 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.629 -3.440 4.613 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.045 -2.237 5.983 1.00 0.00 C ATOM 0 H THR A 23 -12.788 -2.424 4.762 1.00 0.00 H new ATOM 0 HA THR A 23 -14.628 -3.652 2.855 1.00 0.00 H new ATOM 0 HB THR A 23 -14.827 -4.230 5.247 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.101 -3.696 5.433 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.587 -2.542 6.878 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.984 -2.142 6.216 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.428 -1.277 5.636 1.00 0.00 H new ATOM 309 N GLN A 24 -14.458 -0.458 3.572 1.00 0.00 N ATOM 310 CA GLN A 24 -14.898 0.870 3.161 1.00 0.00 C ATOM 311 C GLN A 24 -13.741 1.669 2.570 1.00 0.00 C ATOM 312 O GLN A 24 -12.637 1.679 3.114 1.00 0.00 O ATOM 313 CB GLN A 24 -15.497 1.623 4.351 1.00 0.00 C ATOM 314 CG GLN A 24 -16.980 1.359 4.554 1.00 0.00 C ATOM 315 CD GLN A 24 -17.844 2.065 3.527 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.623 3.235 3.211 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.835 1.357 2.999 1.00 0.00 N ATOM 0 H GLN A 24 -13.685 -0.460 4.237 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.662 0.750 2.393 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.959 1.342 5.256 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.343 2.693 4.208 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.165 0.286 4.503 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -17.270 1.685 5.553 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.982 0.390 3.290 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.449 1.780 2.303 1.00 0.00 H new ATOM 326 N LYS A 25 -14.001 2.337 1.451 1.00 0.00 N ATOM 327 CA LYS A 25 -12.982 3.140 0.785 1.00 0.00 C ATOM 328 C LYS A 25 -12.296 4.078 1.773 1.00 0.00 C ATOM 329 O LYS A 25 -11.095 4.327 1.675 1.00 0.00 O ATOM 330 CB LYS A 25 -13.605 3.949 -0.355 1.00 0.00 C ATOM 331 CG LYS A 25 -14.418 5.141 0.119 1.00 0.00 C ATOM 332 CD LYS A 25 -13.560 6.390 0.235 1.00 0.00 C ATOM 333 CE LYS A 25 -13.550 7.182 -1.064 1.00 0.00 C ATOM 334 NZ LYS A 25 -12.444 6.755 -1.966 1.00 0.00 N ATOM 0 H LYS A 25 -14.909 2.338 0.986 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.233 2.463 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.812 4.300 -1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.246 3.295 -0.946 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.237 5.324 -0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.866 4.915 1.086 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -13.937 7.018 1.042 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.540 6.109 0.499 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.505 7.054 -1.574 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.447 8.244 -0.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.241 7.513 -2.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.592 6.559 -1.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.726 5.895 -2.478 1.00 0.00 H new ATOM 348 N ALA A 26 -13.068 4.595 2.724 1.00 0.00 N ATOM 349 CA ALA A 26 -12.533 5.503 3.731 1.00 0.00 C ATOM 350 C ALA A 26 -11.281 4.925 4.382 1.00 0.00 C ATOM 351 O ALA A 26 -10.308 5.640 4.623 1.00 0.00 O ATOM 352 CB ALA A 26 -13.589 5.801 4.785 1.00 0.00 C ATOM 0 H ALA A 26 -14.065 4.401 2.818 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.256 6.434 3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.177 6.480 5.531 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.455 6.264 4.312 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.893 4.872 5.268 1.00 0.00 H new ATOM 358 N HIS A 27 -11.313 3.626 4.666 1.00 0.00 N ATOM 359 CA HIS A 27 -10.180 2.952 5.290 1.00 0.00 C ATOM 360 C HIS A 27 -8.982 2.916 4.346 1.00 0.00 C ATOM 361 O HIS A 27 -7.856 3.217 4.744 1.00 0.00 O ATOM 362 CB HIS A 27 -10.566 1.530 5.696 1.00 0.00 C ATOM 363 CG HIS A 27 -11.377 1.466 6.954 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.203 0.406 7.264 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.484 2.338 7.984 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.784 0.629 8.429 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.364 1.795 8.887 1.00 0.00 N ATOM 0 H HIS A 27 -12.111 3.020 4.474 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.901 3.514 6.182 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.131 1.070 4.885 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.659 0.940 5.827 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.972 3.284 8.078 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.483 -0.029 8.923 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.648 2.222 9.769 1.00 0.00 H new ATOM 375 N LEU A 28 -9.232 2.547 3.095 1.00 0.00 N ATOM 376 CA LEU A 28 -8.174 2.471 2.093 1.00 0.00 C ATOM 377 C LEU A 28 -7.550 3.842 1.855 1.00 0.00 C ATOM 378 O LEU A 28 -6.341 4.020 2.002 1.00 0.00 O ATOM 379 CB LEU A 28 -8.726 1.914 0.780 1.00 0.00 C ATOM 380 CG LEU A 28 -7.753 1.885 -0.399 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.865 0.653 -0.328 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.511 1.923 -1.718 1.00 0.00 C ATOM 0 H LEU A 28 -10.158 2.296 2.750 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.401 1.800 2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.078 0.898 0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.595 2.507 0.494 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.118 2.769 -0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.179 0.650 -1.175 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.295 0.669 0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.484 -0.244 -0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.802 1.902 -2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.171 1.058 -1.783 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.103 2.836 -1.771 1.00 0.00 H new ATOM 394 N ALA A 29 -8.384 4.810 1.488 1.00 0.00 N ATOM 395 CA ALA A 29 -7.915 6.167 1.233 1.00 0.00 C ATOM 396 C ALA A 29 -7.050 6.673 2.383 1.00 0.00 C ATOM 397 O ALA A 29 -6.057 7.367 2.164 1.00 0.00 O ATOM 398 CB ALA A 29 -9.096 7.099 1.008 1.00 0.00 C ATOM 0 H ALA A 29 -9.388 4.680 1.361 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.302 6.151 0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.732 8.109 0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.673 6.755 0.150 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.731 7.102 1.894 1.00 0.00 H new ATOM 404 N GLN A 30 -7.434 6.322 3.605 1.00 0.00 N ATOM 405 CA GLN A 30 -6.693 6.743 4.789 1.00 0.00 C ATOM 406 C GLN A 30 -5.411 5.933 4.945 1.00 0.00 C ATOM 407 O GLN A 30 -4.492 6.337 5.658 1.00 0.00 O ATOM 408 CB GLN A 30 -7.561 6.592 6.040 1.00 0.00 C ATOM 409 CG GLN A 30 -8.530 7.745 6.250 1.00 0.00 C ATOM 410 CD GLN A 30 -7.935 8.863 7.083 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.028 8.856 8.311 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.318 9.833 6.418 1.00 0.00 N ATOM 0 H GLN A 30 -8.253 5.747 3.802 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.425 7.792 4.665 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.125 5.662 5.971 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.914 6.508 6.913 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.833 8.141 5.281 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.431 7.373 6.738 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.264 9.799 5.400 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.898 10.612 6.925 1.00 0.00 H new ATOM 421 N HIS A 31 -5.354 4.788 4.272 1.00 0.00 N ATOM 422 CA HIS A 31 -4.183 3.920 4.336 1.00 0.00 C ATOM 423 C HIS A 31 -3.200 4.252 3.218 1.00 0.00 C ATOM 424 O HIS A 31 -2.064 4.650 3.476 1.00 0.00 O ATOM 425 CB HIS A 31 -4.603 2.453 4.243 1.00 0.00 C ATOM 426 CG HIS A 31 -3.537 1.559 3.687 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.361 1.286 4.354 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.476 0.874 2.522 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.622 0.473 3.621 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.276 0.207 2.505 1.00 0.00 N ATOM 0 H HIS A 31 -6.105 4.440 3.676 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.689 4.088 5.293 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.881 2.099 5.236 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.492 2.377 3.617 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.103 1.654 5.269 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.230 0.855 1.749 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.648 0.091 3.889 1.00 0.00 H new ATOM 438 N GLN A 32 -3.644 4.085 1.977 1.00 0.00 N ATOM 439 CA GLN A 32 -2.802 4.366 0.820 1.00 0.00 C ATOM 440 C GLN A 32 -1.924 5.588 1.070 1.00 0.00 C ATOM 441 O GLN A 32 -0.723 5.569 0.799 1.00 0.00 O ATOM 442 CB GLN A 32 -3.664 4.588 -0.424 1.00 0.00 C ATOM 443 CG GLN A 32 -4.562 3.408 -0.760 1.00 0.00 C ATOM 444 CD GLN A 32 -3.785 2.213 -1.276 1.00 0.00 C ATOM 445 OE1 GLN A 32 -2.940 1.657 -0.574 1.00 0.00 O ATOM 446 NE2 GLN A 32 -4.067 1.811 -2.510 1.00 0.00 N ATOM 0 H GLN A 32 -4.582 3.757 1.747 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.155 3.504 0.655 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.282 5.473 -0.274 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.014 4.793 -1.275 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.121 3.117 0.129 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.292 3.713 -1.510 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.775 2.301 -3.057 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.576 1.012 -2.911 1.00 0.00 H new ATOM 455 N LYS A 33 -2.531 6.651 1.587 1.00 0.00 N ATOM 456 CA LYS A 33 -1.806 7.882 1.874 1.00 0.00 C ATOM 457 C LYS A 33 -0.400 7.580 2.384 1.00 0.00 C ATOM 458 O LYS A 33 0.578 8.177 1.933 1.00 0.00 O ATOM 459 CB LYS A 33 -2.566 8.717 2.908 1.00 0.00 C ATOM 460 CG LYS A 33 -2.370 8.240 4.337 1.00 0.00 C ATOM 461 CD LYS A 33 -3.295 8.968 5.299 1.00 0.00 C ATOM 462 CE LYS A 33 -2.763 8.925 6.723 1.00 0.00 C ATOM 463 NZ LYS A 33 -2.938 7.581 7.340 1.00 0.00 N ATOM 0 H LYS A 33 -3.524 6.684 1.816 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.723 8.449 0.947 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.243 9.755 2.833 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.629 8.696 2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.557 7.168 4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.334 8.399 4.636 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.408 10.005 4.983 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.286 8.515 5.266 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.706 9.190 6.724 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.279 9.672 7.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.614 7.646 8.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.300 6.916 6.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.022 7.241 7.697 1.00 0.00 H new ATOM 477 N THR A 34 -0.305 6.647 3.327 1.00 0.00 N ATOM 478 CA THR A 34 0.980 6.264 3.897 1.00 0.00 C ATOM 479 C THR A 34 1.958 5.835 2.810 1.00 0.00 C ATOM 480 O THR A 34 3.092 6.314 2.756 1.00 0.00 O ATOM 481 CB THR A 34 0.825 5.118 4.914 1.00 0.00 C ATOM 482 OG1 THR A 34 0.406 3.923 4.245 1.00 0.00 O ATOM 483 CG2 THR A 34 -0.185 5.483 5.991 1.00 0.00 C ATOM 0 H THR A 34 -1.104 6.143 3.712 1.00 0.00 H new ATOM 0 HA THR A 34 1.373 7.143 4.409 1.00 0.00 H new ATOM 0 HB THR A 34 1.792 4.949 5.388 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.504 4.042 3.902 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.277 4.658 6.698 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.151 6.376 6.518 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.154 5.677 5.531 1.00 0.00 H new ATOM 491 N HIS A 35 1.514 4.930 1.944 1.00 0.00 N ATOM 492 CA HIS A 35 2.351 4.437 0.856 1.00 0.00 C ATOM 493 C HIS A 35 2.877 5.592 0.009 1.00 0.00 C ATOM 494 O HIS A 35 2.139 6.520 -0.322 1.00 0.00 O ATOM 495 CB HIS A 35 1.562 3.464 -0.022 1.00 0.00 C ATOM 496 CG HIS A 35 1.305 2.141 0.632 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.200 1.540 1.491 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.244 1.304 0.550 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.702 0.389 1.908 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.516 0.223 1.351 1.00 0.00 N ATOM 0 H HIS A 35 0.579 4.523 1.974 1.00 0.00 H new ATOM 0 HA HIS A 35 3.201 3.913 1.293 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.608 3.920 -0.289 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.108 3.301 -0.951 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.105 1.924 1.762 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.650 1.458 -0.036 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.183 -0.298 2.588 1.00 0.00 H new ATOM 508 N THR A 36 4.159 5.529 -0.337 1.00 0.00 N ATOM 509 CA THR A 36 4.785 6.570 -1.143 1.00 0.00 C ATOM 510 C THR A 36 4.155 6.646 -2.529 1.00 0.00 C ATOM 511 O THR A 36 4.291 5.727 -3.335 1.00 0.00 O ATOM 512 CB THR A 36 6.299 6.330 -1.293 1.00 0.00 C ATOM 513 OG1 THR A 36 6.889 7.384 -2.062 1.00 0.00 O ATOM 514 CG2 THR A 36 6.572 4.992 -1.964 1.00 0.00 C ATOM 0 H THR A 36 4.784 4.768 -0.072 1.00 0.00 H new ATOM 0 HA THR A 36 4.624 7.513 -0.621 1.00 0.00 H new ATOM 0 HB THR A 36 6.742 6.316 -0.297 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.852 7.224 -2.151 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.648 4.845 -2.059 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.148 4.189 -1.361 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.116 4.982 -2.954 1.00 0.00 H new ATOM 522 N GLY A 37 3.464 7.749 -2.800 1.00 0.00 N ATOM 523 CA GLY A 37 2.823 7.924 -4.090 1.00 0.00 C ATOM 524 C GLY A 37 2.506 9.377 -4.388 1.00 0.00 C ATOM 525 O GLY A 37 1.432 9.692 -4.898 1.00 0.00 O ATOM 0 H GLY A 37 3.337 8.524 -2.149 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.472 7.529 -4.871 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.902 7.342 -4.117 1.00 0.00 H new ATOM 529 N GLU A 38 3.444 10.263 -4.067 1.00 0.00 N ATOM 530 CA GLU A 38 3.257 11.690 -4.301 1.00 0.00 C ATOM 531 C GLU A 38 4.601 12.396 -4.456 1.00 0.00 C ATOM 532 O GLU A 38 5.625 11.924 -3.962 1.00 0.00 O ATOM 533 CB GLU A 38 2.468 12.319 -3.151 1.00 0.00 C ATOM 534 CG GLU A 38 3.272 12.465 -1.869 1.00 0.00 C ATOM 535 CD GLU A 38 2.680 13.493 -0.924 1.00 0.00 C ATOM 536 OE1 GLU A 38 1.974 14.404 -1.404 1.00 0.00 O ATOM 537 OE2 GLU A 38 2.924 13.386 0.296 1.00 0.00 O ATOM 0 H GLU A 38 4.340 10.018 -3.645 1.00 0.00 H new ATOM 0 HA GLU A 38 2.694 11.810 -5.227 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.112 13.302 -3.461 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.587 11.710 -2.950 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.323 11.500 -1.365 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.295 12.750 -2.116 1.00 0.00 H new ATOM 544 N LYS A 39 4.590 13.531 -5.147 1.00 0.00 N ATOM 545 CA LYS A 39 5.806 14.304 -5.369 1.00 0.00 C ATOM 546 C LYS A 39 5.884 15.483 -4.404 1.00 0.00 C ATOM 547 O LYS A 39 4.879 16.114 -4.073 1.00 0.00 O ATOM 548 CB LYS A 39 5.858 14.809 -6.812 1.00 0.00 C ATOM 549 CG LYS A 39 6.518 13.836 -7.774 1.00 0.00 C ATOM 550 CD LYS A 39 6.571 14.396 -9.185 1.00 0.00 C ATOM 551 CE LYS A 39 7.807 15.256 -9.397 1.00 0.00 C ATOM 552 NZ LYS A 39 7.654 16.170 -10.563 1.00 0.00 N ATOM 0 H LYS A 39 3.751 13.936 -5.563 1.00 0.00 H new ATOM 0 HA LYS A 39 6.660 13.651 -5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.843 15.012 -7.154 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.399 15.755 -6.838 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.529 13.614 -7.432 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.968 12.895 -7.776 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.569 13.576 -9.903 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.677 14.989 -9.376 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.000 15.843 -8.499 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.674 14.614 -9.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.518 16.739 -10.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.495 15.610 -11.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.842 16.800 -10.406 1.00 0.00 H new ATOM 566 N PRO A 40 7.105 15.790 -3.941 1.00 0.00 N ATOM 567 CA PRO A 40 7.343 16.897 -3.009 1.00 0.00 C ATOM 568 C PRO A 40 7.141 18.259 -3.663 1.00 0.00 C ATOM 569 O PRO A 40 6.866 18.349 -4.860 1.00 0.00 O ATOM 570 CB PRO A 40 8.807 16.710 -2.604 1.00 0.00 C ATOM 571 CG PRO A 40 9.425 15.974 -3.743 1.00 0.00 C ATOM 572 CD PRO A 40 8.347 15.082 -4.292 1.00 0.00 C ATOM 0 HA PRO A 40 6.648 16.880 -2.169 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.298 17.669 -2.440 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.892 16.145 -1.675 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.785 16.665 -4.505 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.283 15.390 -3.411 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.444 14.951 -5.370 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.382 14.088 -3.846 1.00 0.00 H new ATOM 580 N SER A 41 7.279 19.317 -2.871 1.00 0.00 N ATOM 581 CA SER A 41 7.108 20.676 -3.372 1.00 0.00 C ATOM 582 C SER A 41 8.460 21.348 -3.592 1.00 0.00 C ATOM 583 O SER A 41 9.507 20.776 -3.289 1.00 0.00 O ATOM 584 CB SER A 41 6.269 21.501 -2.395 1.00 0.00 C ATOM 585 OG SER A 41 5.764 22.670 -3.018 1.00 0.00 O ATOM 0 H SER A 41 7.509 19.260 -1.879 1.00 0.00 H new ATOM 0 HA SER A 41 6.589 20.621 -4.329 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.442 20.898 -2.022 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.876 21.778 -1.533 1.00 0.00 H new ATOM 0 HG SER A 41 5.230 23.179 -2.373 1.00 0.00 H new ATOM 591 N GLY A 42 8.429 22.566 -4.123 1.00 0.00 N ATOM 592 CA GLY A 42 9.657 23.297 -4.375 1.00 0.00 C ATOM 593 C GLY A 42 10.224 23.930 -3.120 1.00 0.00 C ATOM 594 O GLY A 42 9.875 23.557 -1.999 1.00 0.00 O ATOM 0 H GLY A 42 7.575 23.060 -4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.397 22.621 -4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.468 24.074 -5.116 1.00 0.00 H new ATOM 598 N PRO A 43 11.122 24.910 -3.300 1.00 0.00 N ATOM 599 CA PRO A 43 11.758 25.615 -2.183 1.00 0.00 C ATOM 600 C PRO A 43 10.781 26.514 -1.433 1.00 0.00 C ATOM 601 O PRO A 43 10.878 26.674 -0.217 1.00 0.00 O ATOM 602 CB PRO A 43 12.842 26.454 -2.865 1.00 0.00 C ATOM 603 CG PRO A 43 12.348 26.652 -4.256 1.00 0.00 C ATOM 604 CD PRO A 43 11.585 25.405 -4.607 1.00 0.00 C ATOM 0 HA PRO A 43 12.143 24.925 -1.432 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.984 27.407 -2.356 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.804 25.941 -2.856 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.708 27.532 -4.321 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.177 26.809 -4.946 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.750 25.619 -5.274 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.218 24.675 -5.112 1.00 0.00 H new ATOM 612 N SER A 44 9.840 27.100 -2.167 1.00 0.00 N ATOM 613 CA SER A 44 8.847 27.986 -1.572 1.00 0.00 C ATOM 614 C SER A 44 7.434 27.491 -1.862 1.00 0.00 C ATOM 615 O SER A 44 7.218 26.697 -2.777 1.00 0.00 O ATOM 616 CB SER A 44 9.020 29.410 -2.103 1.00 0.00 C ATOM 617 OG SER A 44 10.091 30.071 -1.452 1.00 0.00 O ATOM 0 H SER A 44 9.745 26.977 -3.175 1.00 0.00 H new ATOM 0 HA SER A 44 8.998 27.988 -0.493 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.205 29.381 -3.177 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.098 29.972 -1.954 1.00 0.00 H new ATOM 0 HG SER A 44 10.182 30.979 -1.811 1.00 0.00 H new ATOM 623 N SER A 45 6.474 27.966 -1.074 1.00 0.00 N ATOM 624 CA SER A 45 5.081 27.569 -1.242 1.00 0.00 C ATOM 625 C SER A 45 4.570 27.955 -2.627 1.00 0.00 C ATOM 626 O SER A 45 4.717 29.098 -3.059 1.00 0.00 O ATOM 627 CB SER A 45 4.210 28.218 -0.165 1.00 0.00 C ATOM 628 OG SER A 45 3.922 29.568 -0.488 1.00 0.00 O ATOM 0 H SER A 45 6.636 28.626 -0.313 1.00 0.00 H new ATOM 0 HA SER A 45 5.023 26.485 -1.141 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.280 27.660 -0.059 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.721 28.172 0.797 1.00 0.00 H new ATOM 0 HG SER A 45 3.363 29.960 0.215 1.00 0.00 H new ATOM 634 N GLY A 46 3.968 26.992 -3.319 1.00 0.00 N ATOM 635 CA GLY A 46 3.443 27.250 -4.647 1.00 0.00 C ATOM 636 C GLY A 46 3.095 25.975 -5.390 1.00 0.00 C ATOM 637 O GLY A 46 3.952 25.436 -6.088 1.00 0.00 O ATOM 0 H GLY A 46 3.835 26.038 -2.983 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.554 27.875 -4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.178 27.813 -5.222 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -0.952 -1.005 1.427 1.00 0.00 ZN