USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 325 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+ -133:sc= 0.0863 (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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.682) USER MOD Single : A 13 TYR OH : rot 15:sc=-0.00292 USER MOD Single : A 16 SER OG : rot -38:sc= 0.0512 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0725 K(o=-0.072,f=-1) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.27 F(o=-2.5!,f=-1.3) USER MOD Single : A 30 GLN : amide:sc=-0.00398 K(o=-0.004,f=-1.1) USER MOD Single : A 32 GLN : amide:sc= -0.0708 K(o=-0.071,f=-1.7!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -35:sc= 0.177 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.542 -32.415 -11.625 1.00 0.00 N ATOM 2 CA GLY A 1 -2.969 -32.187 -11.758 1.00 0.00 C ATOM 3 C GLY A 1 -3.305 -31.282 -12.927 1.00 0.00 C ATOM 4 O GLY A 1 -2.429 -30.924 -13.715 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.364 -33.431 -11.489 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.057 -32.091 -12.486 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.181 -31.887 -10.805 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.476 -33.143 -11.885 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.350 -31.744 -10.838 1.00 0.00 H new ATOM 8 N SER A 2 -4.577 -30.913 -13.041 1.00 0.00 N ATOM 9 CA SER A 2 -5.027 -30.049 -14.126 1.00 0.00 C ATOM 10 C SER A 2 -5.372 -28.657 -13.605 1.00 0.00 C ATOM 11 O SER A 2 -6.374 -28.064 -14.003 1.00 0.00 O ATOM 12 CB SER A 2 -6.244 -30.661 -14.823 1.00 0.00 C ATOM 13 OG SER A 2 -5.975 -31.986 -15.247 1.00 0.00 O ATOM 0 H SER A 2 -5.314 -31.199 -12.396 1.00 0.00 H new ATOM 0 HA SER A 2 -4.213 -29.957 -14.845 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.096 -30.659 -14.143 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.521 -30.050 -15.682 1.00 0.00 H new ATOM 0 HG SER A 2 -6.768 -32.356 -15.688 1.00 0.00 H new ATOM 19 N SER A 3 -4.534 -28.142 -12.711 1.00 0.00 N ATOM 20 CA SER A 3 -4.751 -26.822 -12.131 1.00 0.00 C ATOM 21 C SER A 3 -3.580 -25.894 -12.440 1.00 0.00 C ATOM 22 O SER A 3 -2.464 -26.347 -12.692 1.00 0.00 O ATOM 23 CB SER A 3 -4.944 -26.932 -10.617 1.00 0.00 C ATOM 24 OG SER A 3 -5.516 -25.749 -10.089 1.00 0.00 O ATOM 0 H SER A 3 -3.698 -28.619 -12.373 1.00 0.00 H new ATOM 0 HA SER A 3 -5.653 -26.401 -12.575 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.586 -27.783 -10.390 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.983 -27.121 -10.138 1.00 0.00 H new ATOM 0 HG SER A 3 -5.631 -25.845 -9.120 1.00 0.00 H new ATOM 30 N GLY A 4 -3.844 -24.591 -12.417 1.00 0.00 N ATOM 31 CA GLY A 4 -2.803 -23.618 -12.696 1.00 0.00 C ATOM 32 C GLY A 4 -3.129 -22.246 -12.142 1.00 0.00 C ATOM 33 O GLY A 4 -3.030 -22.016 -10.937 1.00 0.00 O ATOM 0 H GLY A 4 -4.760 -24.192 -12.210 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.862 -23.965 -12.269 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.657 -23.546 -13.774 1.00 0.00 H new ATOM 37 N SER A 5 -3.518 -21.330 -13.024 1.00 0.00 N ATOM 38 CA SER A 5 -3.854 -19.971 -12.617 1.00 0.00 C ATOM 39 C SER A 5 -4.879 -19.980 -11.486 1.00 0.00 C ATOM 40 O SER A 5 -5.972 -20.528 -11.629 1.00 0.00 O ATOM 41 CB SER A 5 -4.398 -19.179 -13.807 1.00 0.00 C ATOM 42 OG SER A 5 -4.267 -17.784 -13.595 1.00 0.00 O ATOM 0 H SER A 5 -3.608 -21.505 -14.025 1.00 0.00 H new ATOM 0 HA SER A 5 -2.944 -19.491 -12.256 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.863 -19.464 -14.713 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.447 -19.429 -13.965 1.00 0.00 H new ATOM 0 HG SER A 5 -4.620 -17.301 -14.371 1.00 0.00 H new ATOM 48 N SER A 6 -4.516 -19.369 -10.363 1.00 0.00 N ATOM 49 CA SER A 6 -5.402 -19.310 -9.206 1.00 0.00 C ATOM 50 C SER A 6 -6.725 -18.642 -9.568 1.00 0.00 C ATOM 51 O SER A 6 -7.795 -19.221 -9.387 1.00 0.00 O ATOM 52 CB SER A 6 -4.729 -18.548 -8.061 1.00 0.00 C ATOM 53 OG SER A 6 -3.501 -19.154 -7.698 1.00 0.00 O ATOM 0 H SER A 6 -3.616 -18.908 -10.230 1.00 0.00 H new ATOM 0 HA SER A 6 -5.607 -20.331 -8.883 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.554 -17.515 -8.361 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.394 -18.521 -7.198 1.00 0.00 H new ATOM 0 HG SER A 6 -3.090 -18.648 -6.966 1.00 0.00 H new ATOM 59 N GLY A 7 -6.642 -17.417 -10.080 1.00 0.00 N ATOM 60 CA GLY A 7 -7.839 -16.689 -10.459 1.00 0.00 C ATOM 61 C GLY A 7 -7.933 -15.336 -9.783 1.00 0.00 C ATOM 62 O GLY A 7 -6.916 -14.693 -9.520 1.00 0.00 O ATOM 0 H GLY A 7 -5.768 -16.916 -10.239 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.851 -16.553 -11.540 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.717 -17.282 -10.203 1.00 0.00 H new ATOM 66 N HIS A 8 -9.157 -14.901 -9.501 1.00 0.00 N ATOM 67 CA HIS A 8 -9.381 -13.615 -8.852 1.00 0.00 C ATOM 68 C HIS A 8 -9.006 -13.679 -7.374 1.00 0.00 C ATOM 69 O HIS A 8 -9.704 -14.300 -6.572 1.00 0.00 O ATOM 70 CB HIS A 8 -10.842 -13.191 -9.001 1.00 0.00 C ATOM 71 CG HIS A 8 -11.108 -11.788 -8.551 1.00 0.00 C ATOM 72 ND1 HIS A 8 -10.810 -10.682 -9.319 1.00 0.00 N ATOM 73 CD2 HIS A 8 -11.650 -11.313 -7.404 1.00 0.00 C ATOM 74 CE1 HIS A 8 -11.155 -9.588 -8.663 1.00 0.00 C ATOM 75 NE2 HIS A 8 -11.667 -9.944 -7.499 1.00 0.00 N ATOM 0 H HIS A 8 -10.009 -15.421 -9.712 1.00 0.00 H new ATOM 0 HA HIS A 8 -8.745 -12.876 -9.339 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -11.136 -13.290 -10.046 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -11.470 -13.873 -8.427 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -12.003 -11.902 -6.570 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -11.038 -8.575 -9.018 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -12.018 -9.305 -6.786 1.00 0.00 H new ATOM 83 N THR A 9 -7.899 -13.034 -7.020 1.00 0.00 N ATOM 84 CA THR A 9 -7.431 -13.020 -5.640 1.00 0.00 C ATOM 85 C THR A 9 -7.089 -11.604 -5.190 1.00 0.00 C ATOM 86 O THR A 9 -6.123 -11.392 -4.457 1.00 0.00 O ATOM 87 CB THR A 9 -6.192 -13.917 -5.458 1.00 0.00 C ATOM 88 OG1 THR A 9 -6.410 -15.187 -6.083 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.883 -14.119 -3.982 1.00 0.00 C ATOM 0 H THR A 9 -7.310 -12.514 -7.670 1.00 0.00 H new ATOM 0 HA THR A 9 -8.244 -13.407 -5.026 1.00 0.00 H new ATOM 0 HB THR A 9 -5.341 -13.423 -5.927 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.617 -15.750 -5.964 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.004 -14.756 -3.878 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.689 -13.153 -3.515 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.734 -14.593 -3.494 1.00 0.00 H new ATOM 97 N ARG A 10 -7.889 -10.639 -5.632 1.00 0.00 N ATOM 98 CA ARG A 10 -7.670 -9.242 -5.274 1.00 0.00 C ATOM 99 C ARG A 10 -8.850 -8.694 -4.476 1.00 0.00 C ATOM 100 O ARG A 10 -9.712 -8.003 -5.018 1.00 0.00 O ATOM 101 CB ARG A 10 -7.456 -8.399 -6.532 1.00 0.00 C ATOM 102 CG ARG A 10 -6.790 -7.060 -6.262 1.00 0.00 C ATOM 103 CD ARG A 10 -6.546 -6.289 -7.550 1.00 0.00 C ATOM 104 NE ARG A 10 -7.675 -5.431 -7.897 1.00 0.00 N ATOM 105 CZ ARG A 10 -7.836 -4.875 -9.092 1.00 0.00 C ATOM 106 NH1 ARG A 10 -6.945 -5.086 -10.050 1.00 0.00 N ATOM 107 NH2 ARG A 10 -8.891 -4.106 -9.331 1.00 0.00 N ATOM 0 H ARG A 10 -8.694 -10.798 -6.238 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.776 -9.188 -4.652 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.846 -8.963 -7.237 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.420 -8.226 -7.011 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.418 -6.468 -5.596 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.842 -7.221 -5.748 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.648 -5.681 -7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.361 -6.991 -8.363 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.379 -5.249 -7.182 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.133 -5.677 -9.870 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.071 -4.658 -10.967 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.579 -3.942 -8.596 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.014 -3.679 -10.249 1.00 0.00 H new ATOM 121 N LYS A 11 -8.881 -9.009 -3.186 1.00 0.00 N ATOM 122 CA LYS A 11 -9.954 -8.548 -2.312 1.00 0.00 C ATOM 123 C LYS A 11 -9.510 -7.337 -1.498 1.00 0.00 C ATOM 124 O LYS A 11 -10.289 -6.775 -0.728 1.00 0.00 O ATOM 125 CB LYS A 11 -10.393 -9.674 -1.373 1.00 0.00 C ATOM 126 CG LYS A 11 -11.763 -9.451 -0.755 1.00 0.00 C ATOM 127 CD LYS A 11 -12.016 -10.406 0.399 1.00 0.00 C ATOM 128 CE LYS A 11 -12.550 -11.743 -0.090 1.00 0.00 C ATOM 129 NZ LYS A 11 -11.451 -12.685 -0.440 1.00 0.00 N ATOM 0 H LYS A 11 -8.176 -9.582 -2.722 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.797 -8.254 -2.937 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.401 -10.614 -1.925 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.657 -9.779 -0.576 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.841 -8.423 -0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.532 -9.586 -1.515 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.090 -10.563 0.952 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.729 -9.960 1.092 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.177 -12.188 0.682 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.183 -11.584 -0.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.605 -13.057 -1.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.540 -12.184 -0.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.440 -13.473 0.239 1.00 0.00 H new ATOM 143 N ARG A 12 -8.254 -6.939 -1.674 1.00 0.00 N ATOM 144 CA ARG A 12 -7.708 -5.794 -0.956 1.00 0.00 C ATOM 145 C ARG A 12 -6.620 -5.106 -1.776 1.00 0.00 C ATOM 146 O ARG A 12 -5.981 -5.729 -2.625 1.00 0.00 O ATOM 147 CB ARG A 12 -7.140 -6.236 0.395 1.00 0.00 C ATOM 148 CG ARG A 12 -8.194 -6.381 1.480 1.00 0.00 C ATOM 149 CD ARG A 12 -7.583 -6.855 2.790 1.00 0.00 C ATOM 150 NE ARG A 12 -6.658 -5.873 3.348 1.00 0.00 N ATOM 151 CZ ARG A 12 -6.135 -5.965 4.566 1.00 0.00 C ATOM 152 NH1 ARG A 12 -6.445 -6.990 5.348 1.00 0.00 N ATOM 153 NH2 ARG A 12 -5.300 -5.032 5.003 1.00 0.00 N ATOM 0 H ARG A 12 -7.596 -7.393 -2.308 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.517 -5.083 -0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.626 -7.189 0.269 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.393 -5.512 0.720 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.692 -5.424 1.635 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.957 -7.089 1.156 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.377 -7.055 3.509 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.058 -7.796 2.626 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.399 -5.073 2.771 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.086 -7.710 5.015 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.042 -7.059 6.283 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.059 -4.243 4.404 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.899 -5.104 5.938 1.00 0.00 H new ATOM 167 N TYR A 13 -6.417 -3.819 -1.517 1.00 0.00 N ATOM 168 CA TYR A 13 -5.409 -3.046 -2.234 1.00 0.00 C ATOM 169 C TYR A 13 -4.048 -3.162 -1.554 1.00 0.00 C ATOM 170 O TYR A 13 -3.953 -3.149 -0.327 1.00 0.00 O ATOM 171 CB TYR A 13 -5.827 -1.577 -2.316 1.00 0.00 C ATOM 172 CG TYR A 13 -7.283 -1.381 -2.672 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.269 -1.413 -1.694 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.673 -1.162 -3.988 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.601 -1.235 -2.015 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.002 -0.981 -4.318 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.962 -1.019 -3.329 1.00 0.00 C ATOM 178 OH TYR A 13 -11.288 -0.840 -3.653 1.00 0.00 O ATOM 0 H TYR A 13 -6.936 -3.289 -0.817 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.326 -3.451 -3.243 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.628 -1.097 -1.358 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.209 -1.073 -3.059 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.989 -1.580 -0.664 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.924 -1.133 -4.766 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.355 -1.265 -1.242 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.288 -0.811 -5.345 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.802 -0.657 -2.839 1.00 0.00 H new ATOM 188 N GLU A 14 -2.998 -3.275 -2.361 1.00 0.00 N ATOM 189 CA GLU A 14 -1.642 -3.394 -1.838 1.00 0.00 C ATOM 190 C GLU A 14 -0.762 -2.256 -2.346 1.00 0.00 C ATOM 191 O GLU A 14 -0.946 -1.763 -3.459 1.00 0.00 O ATOM 192 CB GLU A 14 -1.034 -4.740 -2.235 1.00 0.00 C ATOM 193 CG GLU A 14 -0.025 -5.272 -1.232 1.00 0.00 C ATOM 194 CD GLU A 14 0.650 -6.546 -1.703 1.00 0.00 C ATOM 195 OE1 GLU A 14 1.061 -6.599 -2.881 1.00 0.00 O ATOM 196 OE2 GLU A 14 0.767 -7.490 -0.894 1.00 0.00 O ATOM 0 H GLU A 14 -3.060 -3.287 -3.379 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.693 -3.334 -0.751 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.835 -5.470 -2.354 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.549 -4.638 -3.206 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.733 -4.511 -1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.527 -5.461 -0.283 1.00 0.00 H new ATOM 203 N CYS A 15 0.195 -1.843 -1.522 1.00 0.00 N ATOM 204 CA CYS A 15 1.105 -0.763 -1.885 1.00 0.00 C ATOM 205 C CYS A 15 2.229 -1.276 -2.781 1.00 0.00 C ATOM 206 O CYS A 15 2.421 -2.484 -2.922 1.00 0.00 O ATOM 207 CB CYS A 15 1.693 -0.119 -0.628 1.00 0.00 C ATOM 208 SG CYS A 15 2.230 1.606 -0.859 1.00 0.00 S ATOM 0 H CYS A 15 0.361 -2.240 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 15 0.538 -0.014 -2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.948 -0.153 0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.544 -0.712 -0.293 1.00 0.00 H new ATOM 213 N SER A 16 2.968 -0.350 -3.383 1.00 0.00 N ATOM 214 CA SER A 16 4.070 -0.708 -4.268 1.00 0.00 C ATOM 215 C SER A 16 5.411 -0.333 -3.645 1.00 0.00 C ATOM 216 O SER A 16 6.468 -0.743 -4.123 1.00 0.00 O ATOM 217 CB SER A 16 3.912 -0.013 -5.622 1.00 0.00 C ATOM 218 OG SER A 16 4.741 -0.611 -6.602 1.00 0.00 O ATOM 0 H SER A 16 2.824 0.654 -3.274 1.00 0.00 H new ATOM 0 HA SER A 16 4.047 -1.788 -4.417 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.871 -0.064 -5.941 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.164 1.043 -5.524 1.00 0.00 H new ATOM 0 HG SER A 16 5.598 -0.860 -6.198 1.00 0.00 H new ATOM 224 N LYS A 17 5.359 0.451 -2.573 1.00 0.00 N ATOM 225 CA LYS A 17 6.568 0.883 -1.881 1.00 0.00 C ATOM 226 C LYS A 17 6.789 0.067 -0.612 1.00 0.00 C ATOM 227 O LYS A 17 7.750 -0.696 -0.511 1.00 0.00 O ATOM 228 CB LYS A 17 6.478 2.371 -1.534 1.00 0.00 C ATOM 229 CG LYS A 17 6.974 3.285 -2.642 1.00 0.00 C ATOM 230 CD LYS A 17 5.898 3.528 -3.687 1.00 0.00 C ATOM 231 CE LYS A 17 6.499 3.971 -5.012 1.00 0.00 C ATOM 232 NZ LYS A 17 5.485 3.991 -6.103 1.00 0.00 N ATOM 0 H LYS A 17 4.492 0.800 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 17 7.415 0.722 -2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.442 2.620 -1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.058 2.561 -0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.290 4.237 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.850 2.842 -3.116 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.320 2.616 -3.835 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.205 4.289 -3.328 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.931 4.965 -4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.312 3.298 -5.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.934 4.298 -6.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.090 3.037 -6.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.721 4.652 -5.855 1.00 0.00 H new ATOM 246 N CYS A 18 5.892 0.230 0.355 1.00 0.00 N ATOM 247 CA CYS A 18 5.988 -0.492 1.618 1.00 0.00 C ATOM 248 C CYS A 18 5.273 -1.837 1.531 1.00 0.00 C ATOM 249 O CYS A 18 5.147 -2.549 2.527 1.00 0.00 O ATOM 250 CB CYS A 18 5.391 0.343 2.753 1.00 0.00 C ATOM 251 SG CYS A 18 3.587 0.568 2.642 1.00 0.00 S ATOM 0 H CYS A 18 5.090 0.856 0.288 1.00 0.00 H new ATOM 0 HA CYS A 18 7.043 -0.674 1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.629 -0.133 3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.869 1.323 2.759 1.00 0.00 H new ATOM 256 N GLN A 19 4.807 -2.177 0.333 1.00 0.00 N ATOM 257 CA GLN A 19 4.105 -3.436 0.117 1.00 0.00 C ATOM 258 C GLN A 19 3.188 -3.758 1.293 1.00 0.00 C ATOM 259 O GLN A 19 3.246 -4.850 1.857 1.00 0.00 O ATOM 260 CB GLN A 19 5.106 -4.574 -0.091 1.00 0.00 C ATOM 261 CG GLN A 19 6.017 -4.808 1.103 1.00 0.00 C ATOM 262 CD GLN A 19 6.644 -6.188 1.097 1.00 0.00 C ATOM 263 OE1 GLN A 19 6.013 -7.167 0.698 1.00 0.00 O ATOM 264 NE2 GLN A 19 7.892 -6.274 1.541 1.00 0.00 N ATOM 0 H GLN A 19 4.903 -1.599 -0.502 1.00 0.00 H new ATOM 0 HA GLN A 19 3.493 -3.332 -0.779 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.560 -5.492 -0.306 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.717 -4.354 -0.966 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.805 -4.055 1.107 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.446 -4.677 2.022 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.378 -5.437 1.862 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.365 -7.177 1.561 1.00 0.00 H new ATOM 273 N ALA A 20 2.344 -2.799 1.658 1.00 0.00 N ATOM 274 CA ALA A 20 1.414 -2.981 2.766 1.00 0.00 C ATOM 275 C ALA A 20 0.012 -3.298 2.259 1.00 0.00 C ATOM 276 O ALA A 20 -0.286 -3.129 1.077 1.00 0.00 O ATOM 277 CB ALA A 20 1.392 -1.739 3.645 1.00 0.00 C ATOM 0 H ALA A 20 2.285 -1.888 1.203 1.00 0.00 H new ATOM 0 HA ALA A 20 1.756 -3.828 3.361 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.694 -1.888 4.468 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.390 -1.558 4.044 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.077 -0.880 3.053 1.00 0.00 H new ATOM 283 N THR A 21 -0.848 -3.760 3.162 1.00 0.00 N ATOM 284 CA THR A 21 -2.219 -4.103 2.806 1.00 0.00 C ATOM 285 C THR A 21 -3.211 -3.141 3.449 1.00 0.00 C ATOM 286 O THR A 21 -3.019 -2.700 4.582 1.00 0.00 O ATOM 287 CB THR A 21 -2.567 -5.542 3.232 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.278 -5.725 4.623 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.785 -6.554 2.409 1.00 0.00 C ATOM 0 H THR A 21 -0.619 -3.905 4.145 1.00 0.00 H new ATOM 0 HA THR A 21 -2.293 -4.025 1.721 1.00 0.00 H new ATOM 0 HB THR A 21 -3.631 -5.701 3.059 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.504 -6.642 4.886 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.047 -7.563 2.728 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.030 -6.432 1.354 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.717 -6.394 2.555 1.00 0.00 H new ATOM 297 N PHE A 22 -4.274 -2.819 2.719 1.00 0.00 N ATOM 298 CA PHE A 22 -5.297 -1.908 3.219 1.00 0.00 C ATOM 299 C PHE A 22 -6.693 -2.484 2.997 1.00 0.00 C ATOM 300 O PHE A 22 -6.895 -3.335 2.133 1.00 0.00 O ATOM 301 CB PHE A 22 -5.179 -0.547 2.530 1.00 0.00 C ATOM 302 CG PHE A 22 -3.871 0.143 2.788 1.00 0.00 C ATOM 303 CD1 PHE A 22 -3.706 0.951 3.901 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.805 -0.015 1.916 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.503 1.588 4.140 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.599 0.619 2.150 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.448 1.421 3.264 1.00 0.00 C ATOM 0 H PHE A 22 -4.449 -3.175 1.779 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.142 -1.780 4.290 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.305 -0.680 1.456 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.992 0.095 2.869 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.527 1.085 4.590 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.918 -0.641 1.043 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.388 2.216 5.011 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.776 0.487 1.463 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.507 1.917 3.450 1.00 0.00 H new ATOM 317 N ASN A 23 -7.653 -2.012 3.786 1.00 0.00 N ATOM 318 CA ASN A 23 -9.031 -2.479 3.677 1.00 0.00 C ATOM 319 C ASN A 23 -9.868 -1.516 2.842 1.00 0.00 C ATOM 320 O ASN A 23 -10.720 -1.936 2.058 1.00 0.00 O ATOM 321 CB ASN A 23 -9.649 -2.637 5.068 1.00 0.00 C ATOM 322 CG ASN A 23 -11.073 -3.154 5.012 1.00 0.00 C ATOM 323 OD1 ASN A 23 -12.029 -2.379 5.045 1.00 0.00 O ATOM 324 ND2 ASN A 23 -11.221 -4.471 4.928 1.00 0.00 N ATOM 0 H ASN A 23 -7.502 -1.307 4.507 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.022 -3.448 3.179 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.040 -3.322 5.658 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.634 -1.675 5.581 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.156 -4.878 4.888 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.400 -5.076 4.903 1.00 0.00 H new ATOM 331 N LEU A 24 -9.620 -0.222 3.015 1.00 0.00 N ATOM 332 CA LEU A 24 -10.350 0.802 2.277 1.00 0.00 C ATOM 333 C LEU A 24 -9.444 1.491 1.261 1.00 0.00 C ATOM 334 O LEU A 24 -8.440 2.103 1.625 1.00 0.00 O ATOM 335 CB LEU A 24 -10.932 1.836 3.242 1.00 0.00 C ATOM 336 CG LEU A 24 -12.272 1.474 3.885 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.465 2.243 5.183 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.418 1.751 2.923 1.00 0.00 C ATOM 0 H LEU A 24 -8.919 0.142 3.660 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.165 0.317 1.739 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.206 2.011 4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.052 2.777 2.706 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.267 0.408 4.115 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.423 1.973 5.627 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.661 1.994 5.876 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.449 3.313 4.978 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.363 1.487 3.398 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.426 2.809 2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.287 1.155 2.020 1.00 0.00 H new ATOM 350 N ARG A 25 -9.808 1.390 -0.013 1.00 0.00 N ATOM 351 CA ARG A 25 -9.029 2.004 -1.082 1.00 0.00 C ATOM 352 C ARG A 25 -8.551 3.395 -0.675 1.00 0.00 C ATOM 353 O ARG A 25 -7.407 3.770 -0.931 1.00 0.00 O ATOM 354 CB ARG A 25 -9.861 2.093 -2.362 1.00 0.00 C ATOM 355 CG ARG A 25 -9.027 2.280 -3.619 1.00 0.00 C ATOM 356 CD ARG A 25 -9.846 2.891 -4.745 1.00 0.00 C ATOM 357 NE ARG A 25 -10.787 1.933 -5.319 1.00 0.00 N ATOM 358 CZ ARG A 25 -10.465 1.067 -6.273 1.00 0.00 C ATOM 359 NH1 ARG A 25 -9.231 1.038 -6.758 1.00 0.00 N ATOM 360 NH2 ARG A 25 -11.377 0.227 -6.744 1.00 0.00 N ATOM 0 H ARG A 25 -10.638 0.889 -0.330 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.156 1.378 -1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.456 1.185 -2.463 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.561 2.924 -2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.174 2.922 -3.399 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.628 1.317 -3.939 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.393 3.755 -4.368 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.176 3.253 -5.525 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.745 1.929 -4.968 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.526 1.682 -6.398 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.987 0.372 -7.491 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.327 0.246 -6.374 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.128 -0.438 -7.477 1.00 0.00 H new ATOM 374 N LYS A 26 -9.436 4.157 -0.041 1.00 0.00 N ATOM 375 CA LYS A 26 -9.106 5.506 0.402 1.00 0.00 C ATOM 376 C LYS A 26 -7.830 5.508 1.238 1.00 0.00 C ATOM 377 O LYS A 26 -6.968 6.372 1.072 1.00 0.00 O ATOM 378 CB LYS A 26 -10.262 6.095 1.214 1.00 0.00 C ATOM 379 CG LYS A 26 -9.854 7.269 2.089 1.00 0.00 C ATOM 380 CD LYS A 26 -10.959 7.649 3.061 1.00 0.00 C ATOM 381 CE LYS A 26 -10.832 6.891 4.373 1.00 0.00 C ATOM 382 NZ LYS A 26 -11.997 7.133 5.268 1.00 0.00 N ATOM 0 H LYS A 26 -10.388 3.863 0.178 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.940 6.122 -0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.048 6.417 0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.688 5.314 1.844 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.951 7.014 2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.610 8.125 1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.922 8.721 3.254 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.929 7.439 2.611 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.746 5.824 4.169 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.916 7.193 4.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.873 6.599 6.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.064 8.148 5.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.869 6.821 4.795 1.00 0.00 H new ATOM 396 N HIS A 27 -7.716 4.535 2.136 1.00 0.00 N ATOM 397 CA HIS A 27 -6.543 4.423 2.997 1.00 0.00 C ATOM 398 C HIS A 27 -5.263 4.379 2.168 1.00 0.00 C ATOM 399 O HIS A 27 -4.220 4.880 2.591 1.00 0.00 O ATOM 400 CB HIS A 27 -6.643 3.172 3.870 1.00 0.00 C ATOM 401 CG HIS A 27 -7.574 3.325 5.033 1.00 0.00 C ATOM 402 ND1 HIS A 27 -8.889 3.645 5.078 1.00 0.00 N flip ATOM 403 CD2 HIS A 27 -7.180 3.145 6.342 1.00 0.00 C flip ATOM 404 CE1 HIS A 27 -9.261 3.652 6.399 1.00 0.00 C flip ATOM 405 NE2 HIS A 27 -8.212 3.346 7.142 1.00 0.00 N flip ATOM 0 H HIS A 27 -8.421 3.813 2.287 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.509 5.303 3.639 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.977 2.336 3.255 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.650 2.918 4.241 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.183 2.881 6.663 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.251 3.872 6.771 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.201 3.277 8.160 1.00 0.00 H new ATOM 413 N LEU A 28 -5.349 3.775 0.988 1.00 0.00 N ATOM 414 CA LEU A 28 -4.197 3.665 0.100 1.00 0.00 C ATOM 415 C LEU A 28 -3.833 5.023 -0.492 1.00 0.00 C ATOM 416 O LEU A 28 -2.714 5.507 -0.318 1.00 0.00 O ATOM 417 CB LEU A 28 -4.488 2.668 -1.023 1.00 0.00 C ATOM 418 CG LEU A 28 -3.460 2.613 -2.154 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.094 2.215 -1.615 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.911 1.644 -3.238 1.00 0.00 C ATOM 0 H LEU A 28 -6.204 3.354 0.624 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.351 3.307 0.686 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.571 1.673 -0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.460 2.910 -1.454 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.379 3.607 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.375 2.181 -2.434 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.767 2.946 -0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.159 1.232 -1.149 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.168 1.618 -4.035 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.022 0.647 -2.812 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.867 1.973 -3.645 1.00 0.00 H new ATOM 432 N ILE A 29 -4.786 5.633 -1.189 1.00 0.00 N ATOM 433 CA ILE A 29 -4.566 6.937 -1.802 1.00 0.00 C ATOM 434 C ILE A 29 -3.969 7.922 -0.803 1.00 0.00 C ATOM 435 O ILE A 29 -2.956 8.564 -1.080 1.00 0.00 O ATOM 436 CB ILE A 29 -5.876 7.523 -2.363 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.438 6.615 -3.459 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.641 8.927 -2.900 1.00 0.00 C ATOM 439 CD1 ILE A 29 -7.254 5.458 -2.925 1.00 0.00 C ATOM 0 H ILE A 29 -5.717 5.245 -1.343 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.864 6.785 -2.622 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.606 7.581 -1.556 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.060 7.209 -4.129 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.613 6.223 -4.054 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.576 9.327 -3.293 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.281 9.569 -2.096 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.898 8.892 -3.697 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.621 4.857 -3.757 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.630 4.841 -2.278 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.100 5.842 -2.354 1.00 0.00 H new ATOM 451 N GLN A 30 -4.602 8.033 0.360 1.00 0.00 N ATOM 452 CA GLN A 30 -4.132 8.939 1.402 1.00 0.00 C ATOM 453 C GLN A 30 -2.807 8.458 1.984 1.00 0.00 C ATOM 454 O GLN A 30 -1.966 9.262 2.387 1.00 0.00 O ATOM 455 CB GLN A 30 -5.177 9.059 2.512 1.00 0.00 C ATOM 456 CG GLN A 30 -6.198 10.160 2.271 1.00 0.00 C ATOM 457 CD GLN A 30 -7.346 10.118 3.260 1.00 0.00 C ATOM 458 OE1 GLN A 30 -7.779 9.044 3.681 1.00 0.00 O ATOM 459 NE2 GLN A 30 -7.847 11.288 3.636 1.00 0.00 N ATOM 0 H GLN A 30 -5.441 7.507 0.605 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.976 9.920 0.953 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.699 8.107 2.613 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.670 9.246 3.458 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.703 11.129 2.335 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.592 10.070 1.259 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.458 12.153 3.262 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.621 11.322 4.299 1.00 0.00 H new ATOM 468 N HIS A 31 -2.627 7.142 2.025 1.00 0.00 N ATOM 469 CA HIS A 31 -1.404 6.554 2.558 1.00 0.00 C ATOM 470 C HIS A 31 -0.189 7.001 1.751 1.00 0.00 C ATOM 471 O HIS A 31 0.899 7.180 2.297 1.00 0.00 O ATOM 472 CB HIS A 31 -1.501 5.028 2.552 1.00 0.00 C ATOM 473 CG HIS A 31 -0.170 4.343 2.508 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.757 4.434 3.525 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.387 3.551 1.563 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.828 3.729 3.206 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.629 3.182 2.020 1.00 0.00 N ATOM 0 H HIS A 31 -3.313 6.463 1.695 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.283 6.899 3.585 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.038 4.703 3.443 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.091 4.713 1.691 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.635 4.963 4.389 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.061 3.262 0.624 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.715 3.619 3.812 1.00 0.00 H new ATOM 485 N GLN A 32 -0.384 7.179 0.448 1.00 0.00 N ATOM 486 CA GLN A 32 0.697 7.604 -0.434 1.00 0.00 C ATOM 487 C GLN A 32 1.343 8.888 0.076 1.00 0.00 C ATOM 488 O GLN A 32 2.432 9.263 -0.360 1.00 0.00 O ATOM 489 CB GLN A 32 0.170 7.813 -1.855 1.00 0.00 C ATOM 490 CG GLN A 32 -0.368 6.545 -2.498 1.00 0.00 C ATOM 491 CD GLN A 32 0.728 5.675 -3.080 1.00 0.00 C ATOM 492 OE1 GLN A 32 1.817 6.156 -3.395 1.00 0.00 O ATOM 493 NE2 GLN A 32 0.446 4.385 -3.225 1.00 0.00 N ATOM 0 H GLN A 32 -1.279 7.036 -0.020 1.00 0.00 H new ATOM 0 HA GLN A 32 1.453 6.819 -0.446 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.621 8.563 -1.833 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.972 8.213 -2.476 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.924 5.973 -1.755 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.071 6.812 -3.287 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.470 4.029 -2.951 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.145 3.750 -3.611 1.00 0.00 H new ATOM 502 N LYS A 33 0.665 9.558 1.002 1.00 0.00 N ATOM 503 CA LYS A 33 1.173 10.800 1.573 1.00 0.00 C ATOM 504 C LYS A 33 2.489 10.563 2.308 1.00 0.00 C ATOM 505 O LYS A 33 3.428 11.350 2.191 1.00 0.00 O ATOM 506 CB LYS A 33 0.143 11.403 2.531 1.00 0.00 C ATOM 507 CG LYS A 33 -0.932 12.218 1.833 1.00 0.00 C ATOM 508 CD LYS A 33 -2.119 12.473 2.746 1.00 0.00 C ATOM 509 CE LYS A 33 -3.403 12.663 1.952 1.00 0.00 C ATOM 510 NZ LYS A 33 -3.493 14.027 1.362 1.00 0.00 N ATOM 0 H LYS A 33 -0.238 9.262 1.373 1.00 0.00 H new ATOM 0 HA LYS A 33 1.354 11.499 0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.331 10.599 3.095 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.658 12.038 3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.513 13.169 1.505 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.266 11.692 0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.236 11.636 3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.930 13.359 3.351 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.452 11.919 1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.261 12.491 2.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.382 14.117 0.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.472 14.736 2.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.688 14.182 0.722 1.00 0.00 H new ATOM 524 N THR A 34 2.550 9.472 3.065 1.00 0.00 N ATOM 525 CA THR A 34 3.751 9.131 3.818 1.00 0.00 C ATOM 526 C THR A 34 4.909 8.795 2.885 1.00 0.00 C ATOM 527 O THR A 34 6.060 8.711 3.313 1.00 0.00 O ATOM 528 CB THR A 34 3.503 7.938 4.760 1.00 0.00 C ATOM 529 OG1 THR A 34 4.611 7.780 5.653 1.00 0.00 O ATOM 530 CG2 THR A 34 3.298 6.656 3.967 1.00 0.00 C ATOM 0 H THR A 34 1.782 8.809 3.173 1.00 0.00 H new ATOM 0 HA THR A 34 4.010 10.007 4.413 1.00 0.00 H new ATOM 0 HB THR A 34 2.599 8.140 5.335 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.442 8.011 5.187 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.125 5.827 4.654 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.436 6.769 3.309 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.186 6.452 3.369 1.00 0.00 H new ATOM 538 N HIS A 35 4.597 8.605 1.607 1.00 0.00 N ATOM 539 CA HIS A 35 5.613 8.280 0.612 1.00 0.00 C ATOM 540 C HIS A 35 5.983 9.512 -0.209 1.00 0.00 C ATOM 541 O HIS A 35 6.541 9.397 -1.300 1.00 0.00 O ATOM 542 CB HIS A 35 5.116 7.167 -0.311 1.00 0.00 C ATOM 543 CG HIS A 35 4.991 5.838 0.367 1.00 0.00 C ATOM 544 ND1 HIS A 35 5.903 5.376 1.292 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.052 4.870 0.251 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.532 4.181 1.715 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.411 3.851 1.099 1.00 0.00 N ATOM 0 H HIS A 35 3.649 8.670 1.236 1.00 0.00 H new ATOM 0 HA HIS A 35 6.503 7.935 1.137 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.146 7.450 -0.718 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.800 7.073 -1.154 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.735 5.879 1.602 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.182 4.894 -0.389 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.056 3.577 2.441 1.00 0.00 H new ATOM 555 N ALA A 36 5.667 10.688 0.322 1.00 0.00 N ATOM 556 CA ALA A 36 5.967 11.940 -0.361 1.00 0.00 C ATOM 557 C ALA A 36 7.467 12.099 -0.583 1.00 0.00 C ATOM 558 O ALA A 36 8.275 11.468 0.098 1.00 0.00 O ATOM 559 CB ALA A 36 5.421 13.118 0.432 1.00 0.00 C ATOM 0 H ALA A 36 5.203 10.800 1.223 1.00 0.00 H new ATOM 0 HA ALA A 36 5.482 11.917 -1.337 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.652 14.047 -0.090 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.340 13.019 0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.879 13.134 1.421 1.00 0.00 H new ATOM 565 N ALA A 37 7.833 12.944 -1.542 1.00 0.00 N ATOM 566 CA ALA A 37 9.236 13.185 -1.852 1.00 0.00 C ATOM 567 C ALA A 37 9.796 14.328 -1.012 1.00 0.00 C ATOM 568 O ALA A 37 10.897 14.234 -0.470 1.00 0.00 O ATOM 569 CB ALA A 37 9.405 13.486 -3.334 1.00 0.00 C ATOM 0 H ALA A 37 7.177 13.473 -2.117 1.00 0.00 H new ATOM 0 HA ALA A 37 9.796 12.282 -1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.458 13.664 -3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.052 12.638 -3.920 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.826 14.372 -3.594 1.00 0.00 H new ATOM 575 N LYS A 38 9.030 15.409 -0.907 1.00 0.00 N ATOM 576 CA LYS A 38 9.448 16.571 -0.132 1.00 0.00 C ATOM 577 C LYS A 38 9.745 16.183 1.313 1.00 0.00 C ATOM 578 O LYS A 38 8.858 15.734 2.040 1.00 0.00 O ATOM 579 CB LYS A 38 8.364 17.651 -0.169 1.00 0.00 C ATOM 580 CG LYS A 38 8.639 18.820 0.761 1.00 0.00 C ATOM 581 CD LYS A 38 9.747 19.711 0.224 1.00 0.00 C ATOM 582 CE LYS A 38 9.589 21.147 0.700 1.00 0.00 C ATOM 583 NZ LYS A 38 9.986 21.305 2.127 1.00 0.00 N ATOM 0 H LYS A 38 8.116 15.504 -1.349 1.00 0.00 H new ATOM 0 HA LYS A 38 10.361 16.965 -0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.269 18.023 -1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.407 17.203 0.098 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.729 19.406 0.889 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.917 18.445 1.746 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.714 19.324 0.546 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.740 19.685 -0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.197 21.805 0.079 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.552 21.459 0.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.864 22.297 2.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.389 20.697 2.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.983 21.031 2.242 1.00 0.00 H new ATOM 597 N SER A 39 10.996 16.362 1.724 1.00 0.00 N ATOM 598 CA SER A 39 11.410 16.028 3.082 1.00 0.00 C ATOM 599 C SER A 39 12.099 17.216 3.747 1.00 0.00 C ATOM 600 O SER A 39 12.667 18.075 3.074 1.00 0.00 O ATOM 601 CB SER A 39 12.348 14.820 3.070 1.00 0.00 C ATOM 602 OG SER A 39 13.529 15.099 2.337 1.00 0.00 O ATOM 0 H SER A 39 11.741 16.736 1.136 1.00 0.00 H new ATOM 0 HA SER A 39 10.518 15.779 3.657 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.607 14.546 4.093 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.837 13.963 2.631 1.00 0.00 H new ATOM 0 HG SER A 39 14.113 14.312 2.346 1.00 0.00 H new ATOM 608 N GLY A 40 12.045 17.256 5.075 1.00 0.00 N ATOM 609 CA GLY A 40 12.668 18.341 5.810 1.00 0.00 C ATOM 610 C GLY A 40 12.992 17.961 7.241 1.00 0.00 C ATOM 611 O GLY A 40 14.134 17.646 7.579 1.00 0.00 O ATOM 0 H GLY A 40 11.581 16.557 5.655 1.00 0.00 H new ATOM 0 HA2 GLY A 40 13.584 18.642 5.301 1.00 0.00 H new ATOM 0 HA3 GLY A 40 12.004 19.205 5.808 1.00 0.00 H new ATOM 615 N PRO A 41 11.972 17.989 8.111 1.00 0.00 N ATOM 616 CA PRO A 41 12.130 17.649 9.528 1.00 0.00 C ATOM 617 C PRO A 41 12.398 16.163 9.741 1.00 0.00 C ATOM 618 O PRO A 41 12.648 15.722 10.863 1.00 0.00 O ATOM 619 CB PRO A 41 10.783 18.041 10.140 1.00 0.00 C ATOM 620 CG PRO A 41 9.816 17.962 9.009 1.00 0.00 C ATOM 621 CD PRO A 41 10.585 18.355 7.778 1.00 0.00 C ATOM 0 HA PRO A 41 12.982 18.159 9.976 1.00 0.00 H new ATOM 0 HB2 PRO A 41 10.503 17.365 10.948 1.00 0.00 H new ATOM 0 HB3 PRO A 41 10.817 19.045 10.562 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.411 16.955 8.911 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.971 18.631 9.171 1.00 0.00 H new ATOM 0 HD2 PRO A 41 10.230 17.823 6.895 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.490 19.420 7.568 1.00 0.00 H new ATOM 629 N SER A 42 12.347 15.396 8.657 1.00 0.00 N ATOM 630 CA SER A 42 12.581 13.958 8.725 1.00 0.00 C ATOM 631 C SER A 42 13.678 13.635 9.735 1.00 0.00 C ATOM 632 O SER A 42 13.449 12.918 10.709 1.00 0.00 O ATOM 633 CB SER A 42 12.965 13.416 7.347 1.00 0.00 C ATOM 634 OG SER A 42 13.212 12.022 7.398 1.00 0.00 O ATOM 0 H SER A 42 12.146 15.746 7.720 1.00 0.00 H new ATOM 0 HA SER A 42 11.658 13.479 9.051 1.00 0.00 H new ATOM 0 HB2 SER A 42 12.164 13.621 6.636 1.00 0.00 H new ATOM 0 HB3 SER A 42 13.853 13.933 6.984 1.00 0.00 H new ATOM 0 HG SER A 42 13.454 11.700 6.505 1.00 0.00 H new ATOM 640 N SER A 43 14.872 14.169 9.494 1.00 0.00 N ATOM 641 CA SER A 43 16.007 13.934 10.380 1.00 0.00 C ATOM 642 C SER A 43 15.690 14.390 11.801 1.00 0.00 C ATOM 643 O SER A 43 15.068 15.431 12.007 1.00 0.00 O ATOM 644 CB SER A 43 17.245 14.668 9.861 1.00 0.00 C ATOM 645 OG SER A 43 17.885 13.926 8.837 1.00 0.00 O ATOM 0 H SER A 43 15.078 14.767 8.694 1.00 0.00 H new ATOM 0 HA SER A 43 16.208 12.863 10.397 1.00 0.00 H new ATOM 0 HB2 SER A 43 16.958 15.648 9.479 1.00 0.00 H new ATOM 0 HB3 SER A 43 17.942 14.838 10.682 1.00 0.00 H new ATOM 0 HG SER A 43 18.672 14.417 8.521 1.00 0.00 H new ATOM 651 N GLY A 44 16.124 13.601 12.779 1.00 0.00 N ATOM 652 CA GLY A 44 15.878 13.938 14.169 1.00 0.00 C ATOM 653 C GLY A 44 14.736 13.141 14.766 1.00 0.00 C ATOM 654 O GLY A 44 14.402 13.352 15.931 1.00 0.00 O ATOM 0 H GLY A 44 16.642 12.734 12.633 1.00 0.00 H new ATOM 0 HA2 GLY A 44 16.784 13.759 14.749 1.00 0.00 H new ATOM 0 HA3 GLY A 44 15.654 15.002 14.247 1.00 0.00 H new TER 658 GLY A 44 HETATM 659 ZN ZN A 201 3.131 2.228 1.153 1.00 0.00 ZN