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 Set 1.1: A 39 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 43 SER OG : rot 32:sc= 0.982 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 32:sc= 0.387 USER MOD Single : A 3 SER OG : rot 47:sc= 0.619 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00637 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0.509 K(o=0.51,f=-2.4!) USER MOD Single : A 9 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 30:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -4.43! C(o=-4.4!,f=-4.6!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN :FLIP amide:sc= -0.0639 F(o=-0.72,f=-0.064) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.707 F(o=-1.6,f=-0.71) USER MOD Single : A 30 GLN : amide:sc= -0.0539 K(o=-0.054,f=-3!) USER MOD Single : A 32 GLN : amide:sc=-0.00785 K(o=-0.0079,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0393) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.928 -28.750 -6.468 1.00 0.00 N ATOM 2 CA GLY A 1 10.443 -27.501 -5.938 1.00 0.00 C ATOM 3 C GLY A 1 9.435 -26.782 -5.064 1.00 0.00 C ATOM 4 O GLY A 1 9.181 -27.192 -3.931 1.00 0.00 O ATOM 0 H1 GLY A 1 10.655 -29.203 -7.058 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.677 -29.383 -5.682 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.083 -28.561 -7.044 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.345 -27.700 -5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.732 -26.851 -6.764 1.00 0.00 H new ATOM 8 N SER A 2 8.858 -25.706 -5.591 1.00 0.00 N ATOM 9 CA SER A 2 7.875 -24.926 -4.849 1.00 0.00 C ATOM 10 C SER A 2 6.606 -24.727 -5.672 1.00 0.00 C ATOM 11 O SER A 2 6.650 -24.198 -6.782 1.00 0.00 O ATOM 12 CB SER A 2 8.462 -23.568 -4.458 1.00 0.00 C ATOM 13 OG SER A 2 8.744 -22.785 -5.605 1.00 0.00 O ATOM 0 H SER A 2 9.055 -25.355 -6.528 1.00 0.00 H new ATOM 0 HA SER A 2 7.617 -25.477 -3.944 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.761 -23.037 -3.815 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.375 -23.715 -3.881 1.00 0.00 H new ATOM 0 HG SER A 2 8.099 -22.996 -6.312 1.00 0.00 H new ATOM 19 N SER A 3 5.476 -25.154 -5.118 1.00 0.00 N ATOM 20 CA SER A 3 4.194 -25.027 -5.801 1.00 0.00 C ATOM 21 C SER A 3 3.552 -23.676 -5.504 1.00 0.00 C ATOM 22 O SER A 3 3.058 -23.440 -4.403 1.00 0.00 O ATOM 23 CB SER A 3 3.253 -26.157 -5.378 1.00 0.00 C ATOM 24 OG SER A 3 3.060 -26.161 -3.974 1.00 0.00 O ATOM 0 H SER A 3 5.422 -25.591 -4.198 1.00 0.00 H new ATOM 0 HA SER A 3 4.373 -25.096 -6.874 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.292 -26.042 -5.880 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.665 -27.115 -5.694 1.00 0.00 H new ATOM 0 HG SER A 3 2.869 -25.250 -3.667 1.00 0.00 H new ATOM 30 N GLY A 4 3.563 -22.791 -6.497 1.00 0.00 N ATOM 31 CA GLY A 4 2.980 -21.474 -6.323 1.00 0.00 C ATOM 32 C GLY A 4 1.510 -21.438 -6.692 1.00 0.00 C ATOM 33 O GLY A 4 1.158 -21.471 -7.871 1.00 0.00 O ATOM 0 H GLY A 4 3.965 -22.963 -7.418 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.099 -21.161 -5.286 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.523 -20.755 -6.937 1.00 0.00 H new ATOM 37 N SER A 5 0.649 -21.371 -5.681 1.00 0.00 N ATOM 38 CA SER A 5 -0.791 -21.337 -5.904 1.00 0.00 C ATOM 39 C SER A 5 -1.342 -19.931 -5.683 1.00 0.00 C ATOM 40 O SER A 5 -0.636 -19.045 -5.200 1.00 0.00 O ATOM 41 CB SER A 5 -1.497 -22.325 -4.974 1.00 0.00 C ATOM 42 OG SER A 5 -2.817 -22.588 -5.417 1.00 0.00 O ATOM 0 H SER A 5 0.924 -21.339 -4.699 1.00 0.00 H new ATOM 0 HA SER A 5 -0.980 -21.625 -6.938 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.932 -23.256 -4.931 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.523 -21.921 -3.962 1.00 0.00 H new ATOM 0 HG SER A 5 -3.246 -23.223 -4.807 1.00 0.00 H new ATOM 48 N SER A 6 -2.607 -19.735 -6.040 1.00 0.00 N ATOM 49 CA SER A 6 -3.252 -18.436 -5.885 1.00 0.00 C ATOM 50 C SER A 6 -4.771 -18.577 -5.919 1.00 0.00 C ATOM 51 O SER A 6 -5.302 -19.596 -6.358 1.00 0.00 O ATOM 52 CB SER A 6 -2.792 -17.479 -6.986 1.00 0.00 C ATOM 53 OG SER A 6 -2.942 -18.067 -8.267 1.00 0.00 O ATOM 0 H SER A 6 -3.206 -20.458 -6.438 1.00 0.00 H new ATOM 0 HA SER A 6 -2.964 -18.028 -4.916 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.370 -16.556 -6.936 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.748 -17.210 -6.826 1.00 0.00 H new ATOM 0 HG SER A 6 -2.643 -17.435 -8.954 1.00 0.00 H new ATOM 59 N GLY A 7 -5.466 -17.544 -5.451 1.00 0.00 N ATOM 60 CA GLY A 7 -6.917 -17.571 -5.437 1.00 0.00 C ATOM 61 C GLY A 7 -7.495 -16.951 -4.180 1.00 0.00 C ATOM 62 O GLY A 7 -8.442 -17.481 -3.597 1.00 0.00 O ATOM 0 H GLY A 7 -5.050 -16.689 -5.081 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.296 -17.038 -6.309 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.259 -18.603 -5.520 1.00 0.00 H new ATOM 66 N HIS A 8 -6.926 -15.826 -3.761 1.00 0.00 N ATOM 67 CA HIS A 8 -7.390 -15.133 -2.565 1.00 0.00 C ATOM 68 C HIS A 8 -8.909 -15.222 -2.441 1.00 0.00 C ATOM 69 O HIS A 8 -9.628 -15.187 -3.440 1.00 0.00 O ATOM 70 CB HIS A 8 -6.955 -13.668 -2.597 1.00 0.00 C ATOM 71 CG HIS A 8 -5.483 -13.485 -2.806 1.00 0.00 C ATOM 72 ND1 HIS A 8 -4.864 -13.692 -4.020 1.00 0.00 N ATOM 73 CD2 HIS A 8 -4.507 -13.109 -1.947 1.00 0.00 C ATOM 74 CE1 HIS A 8 -3.571 -13.454 -3.899 1.00 0.00 C ATOM 75 NE2 HIS A 8 -3.328 -13.098 -2.650 1.00 0.00 N ATOM 0 H HIS A 8 -6.142 -15.374 -4.232 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.942 -15.618 -1.698 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.493 -13.155 -3.394 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -7.243 -13.191 -1.660 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.632 -12.863 -0.903 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -2.837 -13.536 -4.687 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.413 -12.855 -2.270 1.00 0.00 H new ATOM 83 N THR A 9 -9.391 -15.340 -1.207 1.00 0.00 N ATOM 84 CA THR A 9 -10.823 -15.436 -0.953 1.00 0.00 C ATOM 85 C THR A 9 -11.417 -14.070 -0.632 1.00 0.00 C ATOM 86 O THR A 9 -12.631 -13.932 -0.474 1.00 0.00 O ATOM 87 CB THR A 9 -11.123 -16.400 0.211 1.00 0.00 C ATOM 88 OG1 THR A 9 -10.360 -16.028 1.364 1.00 0.00 O ATOM 89 CG2 THR A 9 -10.797 -17.834 -0.177 1.00 0.00 C ATOM 0 H THR A 9 -8.811 -15.371 -0.369 1.00 0.00 H new ATOM 0 HA THR A 9 -11.281 -15.823 -1.863 1.00 0.00 H new ATOM 0 HB THR A 9 -12.186 -16.335 0.443 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.558 -16.644 2.100 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.017 -18.496 0.660 1.00 0.00 H new ATOM 0 HG22 THR A 9 -11.400 -18.124 -1.037 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.740 -17.911 -0.432 1.00 0.00 H new ATOM 97 N ARG A 10 -10.556 -13.062 -0.538 1.00 0.00 N ATOM 98 CA ARG A 10 -10.997 -11.706 -0.235 1.00 0.00 C ATOM 99 C ARG A 10 -10.239 -10.686 -1.080 1.00 0.00 C ATOM 100 O ARG A 10 -9.196 -10.994 -1.657 1.00 0.00 O ATOM 101 CB ARG A 10 -10.798 -11.401 1.251 1.00 0.00 C ATOM 102 CG ARG A 10 -11.935 -11.894 2.131 1.00 0.00 C ATOM 103 CD ARG A 10 -13.213 -11.107 1.882 1.00 0.00 C ATOM 104 NE ARG A 10 -14.049 -11.030 3.077 1.00 0.00 N ATOM 105 CZ ARG A 10 -15.261 -10.487 3.091 1.00 0.00 C ATOM 106 NH1 ARG A 10 -15.776 -9.976 1.981 1.00 0.00 N ATOM 107 NH2 ARG A 10 -15.962 -10.455 4.218 1.00 0.00 N ATOM 0 H ARG A 10 -9.549 -13.159 -0.667 1.00 0.00 H new ATOM 0 HA ARG A 10 -12.058 -11.635 -0.474 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.867 -11.858 1.585 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.690 -10.324 1.381 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -12.114 -12.952 1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -11.650 -11.805 3.179 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.960 -10.100 1.551 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -13.776 -11.576 1.075 1.00 0.00 H new ATOM 0 HE ARG A 10 -13.682 -11.414 3.948 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.241 -9.999 1.113 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.707 -9.560 1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -15.570 -10.848 5.074 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.893 -10.038 4.228 1.00 0.00 H new ATOM 121 N LYS A 11 -10.771 -9.471 -1.149 1.00 0.00 N ATOM 122 CA LYS A 11 -10.145 -8.404 -1.923 1.00 0.00 C ATOM 123 C LYS A 11 -9.402 -7.434 -1.010 1.00 0.00 C ATOM 124 O LYS A 11 -9.836 -7.165 0.110 1.00 0.00 O ATOM 125 CB LYS A 11 -11.200 -7.650 -2.736 1.00 0.00 C ATOM 126 CG LYS A 11 -11.529 -8.309 -4.064 1.00 0.00 C ATOM 127 CD LYS A 11 -12.669 -9.304 -3.926 1.00 0.00 C ATOM 128 CE LYS A 11 -13.452 -9.439 -5.223 1.00 0.00 C ATOM 129 NZ LYS A 11 -14.697 -10.235 -5.038 1.00 0.00 N ATOM 0 H LYS A 11 -11.634 -9.200 -0.679 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.425 -8.857 -2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.112 -7.568 -2.145 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.847 -6.635 -2.921 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.798 -7.545 -4.793 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.645 -8.818 -4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.271 -10.277 -3.637 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.338 -8.984 -3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.707 -8.448 -5.598 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.826 -9.914 -5.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.203 -10.304 -5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.453 -11.189 -4.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.306 -9.768 -4.336 1.00 0.00 H new ATOM 143 N ARG A 12 -8.282 -6.910 -1.497 1.00 0.00 N ATOM 144 CA ARG A 12 -7.479 -5.970 -0.725 1.00 0.00 C ATOM 145 C ARG A 12 -6.454 -5.272 -1.614 1.00 0.00 C ATOM 146 O ARG A 12 -6.013 -5.825 -2.622 1.00 0.00 O ATOM 147 CB ARG A 12 -6.769 -6.693 0.421 1.00 0.00 C ATOM 148 CG ARG A 12 -5.718 -7.687 -0.045 1.00 0.00 C ATOM 149 CD ARG A 12 -5.438 -8.740 1.016 1.00 0.00 C ATOM 150 NE ARG A 12 -4.219 -9.492 0.732 1.00 0.00 N ATOM 151 CZ ARG A 12 -3.833 -10.556 1.427 1.00 0.00 C ATOM 152 NH1 ARG A 12 -4.567 -10.991 2.442 1.00 0.00 N ATOM 153 NH2 ARG A 12 -2.711 -11.188 1.108 1.00 0.00 N ATOM 0 H ARG A 12 -7.910 -7.121 -2.423 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.147 -5.216 -0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.297 -5.954 1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.511 -7.217 1.024 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.055 -8.172 -0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.796 -7.157 -0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.348 -8.259 1.990 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.282 -9.427 1.077 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.632 -9.183 -0.043 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.430 -10.508 2.691 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.268 -11.808 2.974 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.143 -10.857 0.328 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.416 -12.005 1.643 1.00 0.00 H new ATOM 167 N TYR A 13 -6.079 -4.056 -1.234 1.00 0.00 N ATOM 168 CA TYR A 13 -5.108 -3.282 -1.998 1.00 0.00 C ATOM 169 C TYR A 13 -3.720 -3.380 -1.373 1.00 0.00 C ATOM 170 O TYR A 13 -3.576 -3.362 -0.151 1.00 0.00 O ATOM 171 CB TYR A 13 -5.542 -1.817 -2.078 1.00 0.00 C ATOM 172 CG TYR A 13 -6.941 -1.628 -2.618 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.053 -1.959 -1.853 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.151 -1.118 -3.893 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.333 -1.788 -2.343 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.428 -0.943 -4.391 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.516 -1.280 -3.613 1.00 0.00 C ATOM 178 OH TYR A 13 -10.790 -1.108 -4.104 1.00 0.00 O ATOM 0 H TYR A 13 -6.433 -3.585 -0.401 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.063 -3.696 -3.005 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.483 -1.375 -1.084 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.841 -1.273 -2.711 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.914 -2.357 -0.859 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.302 -0.854 -4.505 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.186 -2.051 -1.735 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.573 -0.544 -5.384 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.404 -0.922 -3.363 1.00 0.00 H new ATOM 188 N GLU A 14 -2.702 -3.483 -2.221 1.00 0.00 N ATOM 189 CA GLU A 14 -1.325 -3.584 -1.752 1.00 0.00 C ATOM 190 C GLU A 14 -0.470 -2.460 -2.330 1.00 0.00 C ATOM 191 O GLU A 14 -0.493 -2.202 -3.534 1.00 0.00 O ATOM 192 CB GLU A 14 -0.730 -4.941 -2.135 1.00 0.00 C ATOM 193 CG GLU A 14 -0.957 -6.021 -1.091 1.00 0.00 C ATOM 194 CD GLU A 14 -0.373 -7.359 -1.501 1.00 0.00 C ATOM 195 OE1 GLU A 14 0.870 -7.480 -1.528 1.00 0.00 O ATOM 196 OE2 GLU A 14 -1.158 -8.285 -1.794 1.00 0.00 O ATOM 0 H GLU A 14 -2.805 -3.499 -3.236 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.330 -3.492 -0.666 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.164 -5.265 -3.081 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.341 -4.825 -2.299 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.511 -5.708 -0.147 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.027 -6.134 -0.917 1.00 0.00 H new ATOM 203 N CYS A 15 0.285 -1.793 -1.463 1.00 0.00 N ATOM 204 CA CYS A 15 1.148 -0.696 -1.884 1.00 0.00 C ATOM 205 C CYS A 15 2.188 -1.178 -2.891 1.00 0.00 C ATOM 206 O CYS A 15 2.389 -2.380 -3.064 1.00 0.00 O ATOM 207 CB CYS A 15 1.845 -0.073 -0.673 1.00 0.00 C ATOM 208 SG CYS A 15 2.261 1.688 -0.880 1.00 0.00 S ATOM 0 H CYS A 15 0.316 -1.994 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 15 0.525 0.059 -2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.201 -0.183 0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.759 -0.630 -0.467 1.00 0.00 H new ATOM 213 N SER A 16 2.847 -0.232 -3.553 1.00 0.00 N ATOM 214 CA SER A 16 3.864 -0.559 -4.545 1.00 0.00 C ATOM 215 C SER A 16 5.264 -0.334 -3.982 1.00 0.00 C ATOM 216 O SER A 16 6.259 -0.751 -4.575 1.00 0.00 O ATOM 217 CB SER A 16 3.667 0.284 -5.806 1.00 0.00 C ATOM 218 OG SER A 16 4.239 -0.348 -6.937 1.00 0.00 O ATOM 0 H SER A 16 2.694 0.768 -3.420 1.00 0.00 H new ATOM 0 HA SER A 16 3.760 -1.613 -4.802 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.603 0.446 -5.976 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.121 1.265 -5.666 1.00 0.00 H new ATOM 0 HG SER A 16 4.098 0.210 -7.730 1.00 0.00 H new ATOM 224 N LYS A 17 5.333 0.329 -2.833 1.00 0.00 N ATOM 225 CA LYS A 17 6.610 0.610 -2.187 1.00 0.00 C ATOM 226 C LYS A 17 6.770 -0.217 -0.915 1.00 0.00 C ATOM 227 O LYS A 17 7.652 -1.071 -0.825 1.00 0.00 O ATOM 228 CB LYS A 17 6.720 2.100 -1.856 1.00 0.00 C ATOM 229 CG LYS A 17 7.097 2.962 -3.049 1.00 0.00 C ATOM 230 CD LYS A 17 6.887 4.438 -2.759 1.00 0.00 C ATOM 231 CE LYS A 17 6.593 5.220 -4.030 1.00 0.00 C ATOM 232 NZ LYS A 17 6.662 6.690 -3.806 1.00 0.00 N ATOM 0 H LYS A 17 4.519 0.682 -2.329 1.00 0.00 H new ATOM 0 HA LYS A 17 7.407 0.338 -2.879 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.767 2.446 -1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.464 2.235 -1.071 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.141 2.787 -3.310 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.499 2.671 -3.913 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.061 4.558 -2.058 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.776 4.845 -2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.307 4.937 -4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.602 4.955 -4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.456 7.187 -4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.963 6.965 -3.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.615 6.947 -3.479 1.00 0.00 H new ATOM 246 N CYS A 18 5.911 0.041 0.065 1.00 0.00 N ATOM 247 CA CYS A 18 5.955 -0.680 1.331 1.00 0.00 C ATOM 248 C CYS A 18 5.088 -1.934 1.275 1.00 0.00 C ATOM 249 O CYS A 18 4.879 -2.602 2.287 1.00 0.00 O ATOM 250 CB CYS A 18 5.490 0.225 2.474 1.00 0.00 C ATOM 251 SG CYS A 18 3.722 0.661 2.404 1.00 0.00 S ATOM 0 H CYS A 18 5.175 0.745 0.006 1.00 0.00 H new ATOM 0 HA CYS A 18 6.987 -0.982 1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.694 -0.272 3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.080 1.141 2.461 1.00 0.00 H new ATOM 256 N GLN A 19 4.586 -2.246 0.084 1.00 0.00 N ATOM 257 CA GLN A 19 3.741 -3.419 -0.104 1.00 0.00 C ATOM 258 C GLN A 19 2.820 -3.625 1.095 1.00 0.00 C ATOM 259 O GLN A 19 2.623 -4.751 1.551 1.00 0.00 O ATOM 260 CB GLN A 19 4.601 -4.665 -0.321 1.00 0.00 C ATOM 261 CG GLN A 19 5.498 -4.998 0.860 1.00 0.00 C ATOM 262 CD GLN A 19 6.817 -4.251 0.821 1.00 0.00 C ATOM 263 OE1 GLN A 19 7.144 -3.498 1.739 1.00 0.00 O ATOM 264 NE2 GLN A 19 7.582 -4.455 -0.244 1.00 0.00 N ATOM 0 H GLN A 19 4.750 -1.703 -0.764 1.00 0.00 H new ATOM 0 HA GLN A 19 3.125 -3.253 -0.988 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.950 -5.515 -0.523 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.219 -4.520 -1.207 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.976 -4.758 1.786 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.693 -6.070 0.872 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.272 -5.088 -0.981 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.480 -3.979 -0.325 1.00 0.00 H new ATOM 273 N ALA A 20 2.261 -2.531 1.600 1.00 0.00 N ATOM 274 CA ALA A 20 1.360 -2.592 2.744 1.00 0.00 C ATOM 275 C ALA A 20 -0.060 -2.936 2.308 1.00 0.00 C ATOM 276 O ALA A 20 -0.449 -2.681 1.168 1.00 0.00 O ATOM 277 CB ALA A 20 1.377 -1.271 3.500 1.00 0.00 C ATOM 0 H ALA A 20 2.416 -1.591 1.235 1.00 0.00 H new ATOM 0 HA ALA A 20 1.709 -3.383 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.700 -1.331 4.352 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.388 -1.067 3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.056 -0.468 2.837 1.00 0.00 H new ATOM 283 N THR A 21 -0.831 -3.517 3.222 1.00 0.00 N ATOM 284 CA THR A 21 -2.207 -3.898 2.931 1.00 0.00 C ATOM 285 C THR A 21 -3.193 -2.936 3.583 1.00 0.00 C ATOM 286 O THR A 21 -2.949 -2.428 4.678 1.00 0.00 O ATOM 287 CB THR A 21 -2.508 -5.330 3.414 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.197 -5.452 4.806 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.706 -6.349 2.618 1.00 0.00 C ATOM 0 H THR A 21 -0.525 -3.734 4.171 1.00 0.00 H new ATOM 0 HA THR A 21 -2.324 -3.856 1.848 1.00 0.00 H new ATOM 0 HB THR A 21 -3.569 -5.527 3.261 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.392 -6.364 5.106 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.935 -7.353 2.977 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.967 -6.273 1.562 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.641 -6.153 2.744 1.00 0.00 H new ATOM 297 N PHE A 22 -4.309 -2.690 2.905 1.00 0.00 N ATOM 298 CA PHE A 22 -5.333 -1.788 3.419 1.00 0.00 C ATOM 299 C PHE A 22 -6.728 -2.364 3.194 1.00 0.00 C ATOM 300 O PHE A 22 -6.920 -3.242 2.354 1.00 0.00 O ATOM 301 CB PHE A 22 -5.220 -0.418 2.746 1.00 0.00 C ATOM 302 CG PHE A 22 -3.959 0.319 3.094 1.00 0.00 C ATOM 303 CD1 PHE A 22 -3.875 1.061 4.262 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.858 0.270 2.255 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.715 1.740 4.584 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.696 0.948 2.572 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.624 1.683 3.739 1.00 0.00 C ATOM 0 H PHE A 22 -4.527 -3.103 1.998 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.175 -1.673 4.491 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.269 -0.548 1.665 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.078 0.190 3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.725 1.109 4.927 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.908 -0.305 1.342 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.662 2.315 5.497 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.845 0.903 1.908 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.717 2.212 3.990 1.00 0.00 H new ATOM 317 N ASN A 23 -7.697 -1.864 3.953 1.00 0.00 N ATOM 318 CA ASN A 23 -9.075 -2.329 3.839 1.00 0.00 C ATOM 319 C ASN A 23 -9.862 -1.464 2.859 1.00 0.00 C ATOM 320 O ASN A 23 -10.552 -1.976 1.977 1.00 0.00 O ATOM 321 CB ASN A 23 -9.755 -2.316 5.209 1.00 0.00 C ATOM 322 CG ASN A 23 -8.942 -3.038 6.265 1.00 0.00 C ATOM 323 OD1 ASN A 23 -7.893 -2.385 6.754 1.00 0.00 O flip ATOM 324 ND2 ASN A 23 -9.252 -4.170 6.638 1.00 0.00 N flip ATOM 0 H ASN A 23 -7.554 -1.137 4.654 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.057 -3.351 3.460 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.917 -1.284 5.521 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.737 -2.782 5.129 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.066 -4.635 6.235 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.695 -4.643 7.350 1.00 0.00 H new ATOM 331 N LEU A 24 -9.754 -0.150 3.021 1.00 0.00 N ATOM 332 CA LEU A 24 -10.454 0.789 2.151 1.00 0.00 C ATOM 333 C LEU A 24 -9.491 1.437 1.161 1.00 0.00 C ATOM 334 O LEU A 24 -8.489 2.034 1.556 1.00 0.00 O ATOM 335 CB LEU A 24 -11.149 1.866 2.985 1.00 0.00 C ATOM 336 CG LEU A 24 -12.541 1.514 3.512 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.991 2.529 4.551 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.541 1.439 2.368 1.00 0.00 C ATOM 0 H LEU A 24 -9.188 0.290 3.747 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.204 0.234 1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.511 2.107 3.835 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.229 2.770 2.381 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.491 0.535 3.989 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.983 2.262 4.914 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.288 2.533 5.384 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.024 3.521 4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.526 1.188 2.762 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.588 2.403 1.862 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.227 0.672 1.660 1.00 0.00 H new ATOM 350 N ARG A 25 -9.803 1.317 -0.125 1.00 0.00 N ATOM 351 CA ARG A 25 -8.966 1.893 -1.171 1.00 0.00 C ATOM 352 C ARG A 25 -8.487 3.288 -0.778 1.00 0.00 C ATOM 353 O ARG A 25 -7.322 3.634 -0.972 1.00 0.00 O ATOM 354 CB ARG A 25 -9.736 1.960 -2.491 1.00 0.00 C ATOM 355 CG ARG A 25 -8.912 2.497 -3.650 1.00 0.00 C ATOM 356 CD ARG A 25 -9.519 2.113 -4.990 1.00 0.00 C ATOM 357 NE ARG A 25 -10.761 2.834 -5.256 1.00 0.00 N ATOM 358 CZ ARG A 25 -10.804 4.095 -5.670 1.00 0.00 C ATOM 359 NH1 ARG A 25 -9.680 4.771 -5.866 1.00 0.00 N ATOM 360 NH2 ARG A 25 -11.973 4.683 -5.890 1.00 0.00 N ATOM 0 H ARG A 25 -10.629 0.826 -0.468 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.095 1.251 -1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.095 0.962 -2.743 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.615 2.591 -2.358 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.844 3.582 -3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.895 2.109 -3.585 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.803 2.320 -5.785 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.712 1.040 -5.006 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.644 2.342 -5.116 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.779 4.322 -5.699 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.716 5.739 -6.184 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.840 4.166 -5.741 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.005 5.652 -6.208 1.00 0.00 H new ATOM 374 N LYS A 26 -9.394 4.085 -0.224 1.00 0.00 N ATOM 375 CA LYS A 26 -9.066 5.442 0.197 1.00 0.00 C ATOM 376 C LYS A 26 -7.842 5.448 1.107 1.00 0.00 C ATOM 377 O LYS A 26 -6.981 6.322 1.000 1.00 0.00 O ATOM 378 CB LYS A 26 -10.256 6.074 0.922 1.00 0.00 C ATOM 379 CG LYS A 26 -9.922 7.386 1.611 1.00 0.00 C ATOM 380 CD LYS A 26 -10.896 7.688 2.738 1.00 0.00 C ATOM 381 CE LYS A 26 -12.268 8.067 2.201 1.00 0.00 C ATOM 382 NZ LYS A 26 -13.011 8.943 3.149 1.00 0.00 N ATOM 0 H LYS A 26 -10.363 3.814 -0.056 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.838 6.027 -0.694 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.059 6.244 0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.635 5.370 1.663 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.908 7.342 2.008 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.944 8.197 0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.986 6.816 3.386 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.506 8.501 3.350 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.155 8.579 1.245 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.847 7.163 2.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.941 9.179 2.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.141 8.445 4.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.471 9.817 3.310 1.00 0.00 H new ATOM 396 N HIS A 27 -7.769 4.466 2.000 1.00 0.00 N ATOM 397 CA HIS A 27 -6.648 4.358 2.927 1.00 0.00 C ATOM 398 C HIS A 27 -5.321 4.327 2.174 1.00 0.00 C ATOM 399 O HIS A 27 -4.289 4.753 2.695 1.00 0.00 O ATOM 400 CB HIS A 27 -6.789 3.102 3.787 1.00 0.00 C ATOM 401 CG HIS A 27 -7.899 3.183 4.789 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.056 3.886 4.773 1.00 0.00 N flip ATOM 403 CD2 HIS A 27 -7.892 2.487 5.979 1.00 0.00 C flip ATOM 404 CE1 HIS A 27 -9.720 3.603 5.941 1.00 0.00 C flip ATOM 405 NE2 HIS A 27 -8.996 2.756 6.651 1.00 0.00 N flip ATOM 0 H HIS A 27 -8.472 3.734 2.101 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.658 5.235 3.574 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.960 2.244 3.137 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.850 2.923 4.311 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.106 1.825 6.310 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.678 4.007 6.232 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.247 2.375 7.563 1.00 0.00 H new ATOM 413 N LEU A 28 -5.355 3.820 0.946 1.00 0.00 N ATOM 414 CA LEU A 28 -4.156 3.733 0.121 1.00 0.00 C ATOM 415 C LEU A 28 -3.789 5.097 -0.453 1.00 0.00 C ATOM 416 O LEU A 28 -2.685 5.597 -0.235 1.00 0.00 O ATOM 417 CB LEU A 28 -4.365 2.729 -1.014 1.00 0.00 C ATOM 418 CG LEU A 28 -3.262 2.670 -2.070 1.00 0.00 C ATOM 419 CD1 LEU A 28 -1.945 2.240 -1.444 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.652 1.724 -3.197 1.00 0.00 C ATOM 0 H LEU A 28 -6.200 3.463 0.500 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.335 3.393 0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.476 1.736 -0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.305 2.965 -1.512 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.133 3.668 -2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.172 2.204 -2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.658 2.955 -0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.060 1.252 -0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.855 1.695 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.810 0.724 -2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.571 2.075 -3.665 1.00 0.00 H new ATOM 432 N ILE A 29 -4.723 5.695 -1.186 1.00 0.00 N ATOM 433 CA ILE A 29 -4.499 7.003 -1.789 1.00 0.00 C ATOM 434 C ILE A 29 -3.966 7.997 -0.762 1.00 0.00 C ATOM 435 O ILE A 29 -3.002 8.716 -1.023 1.00 0.00 O ATOM 436 CB ILE A 29 -5.791 7.566 -2.409 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.286 6.650 -3.529 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.557 8.975 -2.933 1.00 0.00 C ATOM 439 CD1 ILE A 29 -7.101 5.475 -3.034 1.00 0.00 C ATOM 0 H ILE A 29 -5.642 5.294 -1.376 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.758 6.865 -2.577 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.558 7.610 -1.636 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.890 7.233 -4.224 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.428 6.277 -4.088 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.480 9.359 -3.368 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.246 9.621 -2.112 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.777 8.955 -3.694 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.418 4.869 -3.883 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.494 4.868 -2.362 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.979 5.840 -2.500 1.00 0.00 H new ATOM 451 N GLN A 30 -4.599 8.030 0.406 1.00 0.00 N ATOM 452 CA GLN A 30 -4.187 8.935 1.472 1.00 0.00 C ATOM 453 C GLN A 30 -2.867 8.485 2.089 1.00 0.00 C ATOM 454 O GLN A 30 -2.072 9.306 2.549 1.00 0.00 O ATOM 455 CB GLN A 30 -5.268 9.011 2.551 1.00 0.00 C ATOM 456 CG GLN A 30 -4.843 9.792 3.784 1.00 0.00 C ATOM 457 CD GLN A 30 -4.971 11.291 3.598 1.00 0.00 C ATOM 458 OE1 GLN A 30 -4.636 11.828 2.542 1.00 0.00 O ATOM 459 NE2 GLN A 30 -5.458 11.976 4.626 1.00 0.00 N ATOM 0 H GLN A 30 -5.399 7.441 0.638 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.045 9.925 1.039 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.160 9.473 2.128 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.544 7.999 2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.452 9.482 4.633 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.809 9.547 4.026 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.723 11.490 5.483 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.567 12.988 4.559 1.00 0.00 H new ATOM 468 N HIS A 31 -2.639 7.176 2.096 1.00 0.00 N ATOM 469 CA HIS A 31 -1.414 6.616 2.657 1.00 0.00 C ATOM 470 C HIS A 31 -0.196 7.062 1.854 1.00 0.00 C ATOM 471 O HIS A 31 0.798 7.517 2.420 1.00 0.00 O ATOM 472 CB HIS A 31 -1.491 5.089 2.682 1.00 0.00 C ATOM 473 CG HIS A 31 -0.150 4.422 2.686 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.747 4.542 3.726 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.443 3.623 1.769 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.836 3.847 3.448 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.677 3.279 2.266 1.00 0.00 N ATOM 0 H HIS A 31 -3.286 6.483 1.720 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.310 6.984 3.678 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.046 4.776 3.566 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.055 4.748 1.814 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.594 5.083 4.577 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.024 3.313 0.823 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.708 3.758 4.080 1.00 0.00 H new ATOM 485 N GLN A 32 -0.281 6.928 0.535 1.00 0.00 N ATOM 486 CA GLN A 32 0.816 7.317 -0.344 1.00 0.00 C ATOM 487 C GLN A 32 1.452 8.622 0.123 1.00 0.00 C ATOM 488 O GLN A 32 2.623 8.887 -0.149 1.00 0.00 O ATOM 489 CB GLN A 32 0.317 7.465 -1.782 1.00 0.00 C ATOM 490 CG GLN A 32 -0.046 6.144 -2.440 1.00 0.00 C ATOM 491 CD GLN A 32 -0.282 6.280 -3.932 1.00 0.00 C ATOM 492 OE1 GLN A 32 0.013 7.317 -4.527 1.00 0.00 O ATOM 493 NE2 GLN A 32 -0.816 5.230 -4.545 1.00 0.00 N ATOM 0 H GLN A 32 -1.097 6.553 0.051 1.00 0.00 H new ATOM 0 HA GLN A 32 1.572 6.533 -0.308 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.557 8.117 -1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.087 7.957 -2.376 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.754 5.424 -2.267 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.943 5.743 -1.969 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.045 4.391 -4.013 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.997 5.263 -5.548 1.00 0.00 H new ATOM 502 N LYS A 33 0.673 9.435 0.829 1.00 0.00 N ATOM 503 CA LYS A 33 1.159 10.712 1.336 1.00 0.00 C ATOM 504 C LYS A 33 2.428 10.523 2.160 1.00 0.00 C ATOM 505 O LYS A 33 3.437 11.192 1.929 1.00 0.00 O ATOM 506 CB LYS A 33 0.082 11.390 2.186 1.00 0.00 C ATOM 507 CG LYS A 33 -1.218 11.635 1.440 1.00 0.00 C ATOM 508 CD LYS A 33 -1.144 12.891 0.588 1.00 0.00 C ATOM 509 CE LYS A 33 -0.634 12.585 -0.812 1.00 0.00 C ATOM 510 NZ LYS A 33 -1.121 13.579 -1.809 1.00 0.00 N ATOM 0 H LYS A 33 -0.299 9.231 1.063 1.00 0.00 H new ATOM 0 HA LYS A 33 1.393 11.348 0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.122 10.771 3.060 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.466 12.342 2.552 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.442 10.777 0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.037 11.726 2.154 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.132 13.348 0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.486 13.618 1.065 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.456 12.578 -0.808 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.958 11.587 -1.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.752 13.336 -2.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.161 13.568 -1.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.791 14.528 -1.542 1.00 0.00 H new ATOM 524 N THR A 34 2.373 9.606 3.121 1.00 0.00 N ATOM 525 CA THR A 34 3.518 9.329 3.979 1.00 0.00 C ATOM 526 C THR A 34 4.789 9.143 3.158 1.00 0.00 C ATOM 527 O THR A 34 5.873 9.559 3.569 1.00 0.00 O ATOM 528 CB THR A 34 3.286 8.071 4.837 1.00 0.00 C ATOM 529 OG1 THR A 34 4.317 7.953 5.824 1.00 0.00 O ATOM 530 CG2 THR A 34 3.264 6.821 3.969 1.00 0.00 C ATOM 0 H THR A 34 1.547 9.043 3.324 1.00 0.00 H new ATOM 0 HA THR A 34 3.636 10.191 4.636 1.00 0.00 H new ATOM 0 HB THR A 34 2.320 8.169 5.332 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.161 7.152 6.366 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.099 5.945 4.596 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.460 6.900 3.237 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.218 6.721 3.451 1.00 0.00 H new ATOM 538 N HIS A 35 4.649 8.516 1.994 1.00 0.00 N ATOM 539 CA HIS A 35 5.787 8.276 1.113 1.00 0.00 C ATOM 540 C HIS A 35 6.257 9.576 0.467 1.00 0.00 C ATOM 541 O HIS A 35 7.452 9.776 0.251 1.00 0.00 O ATOM 542 CB HIS A 35 5.416 7.260 0.032 1.00 0.00 C ATOM 543 CG HIS A 35 5.204 5.875 0.559 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.094 5.247 1.405 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.194 4.996 0.358 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.642 4.041 1.700 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.490 3.864 1.077 1.00 0.00 N ATOM 0 H HIS A 35 3.759 8.165 1.639 1.00 0.00 H new ATOM 0 HA HIS A 35 6.603 7.874 1.714 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.507 7.592 -0.470 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.205 7.237 -0.720 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.965 5.651 1.749 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.318 5.155 -0.254 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.131 3.322 2.341 1.00 0.00 H new ATOM 555 N ALA A 36 5.309 10.455 0.160 1.00 0.00 N ATOM 556 CA ALA A 36 5.627 11.736 -0.460 1.00 0.00 C ATOM 557 C ALA A 36 6.314 12.670 0.531 1.00 0.00 C ATOM 558 O ALA A 36 5.672 13.524 1.141 1.00 0.00 O ATOM 559 CB ALA A 36 4.365 12.383 -1.010 1.00 0.00 C ATOM 0 H ALA A 36 4.315 10.304 0.330 1.00 0.00 H new ATOM 0 HA ALA A 36 6.317 11.552 -1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.617 13.339 -1.470 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.916 11.728 -1.757 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.657 12.547 -0.198 1.00 0.00 H new ATOM 565 N ALA A 37 7.623 12.501 0.685 1.00 0.00 N ATOM 566 CA ALA A 37 8.398 13.330 1.601 1.00 0.00 C ATOM 567 C ALA A 37 9.581 13.977 0.888 1.00 0.00 C ATOM 568 O ALA A 37 10.395 13.293 0.268 1.00 0.00 O ATOM 569 CB ALA A 37 8.880 12.502 2.783 1.00 0.00 C ATOM 0 H ALA A 37 8.169 11.798 0.188 1.00 0.00 H new ATOM 0 HA ALA A 37 7.750 14.125 1.969 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.457 13.134 3.458 1.00 0.00 H new ATOM 0 HB2 ALA A 37 8.021 12.092 3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.508 11.686 2.424 1.00 0.00 H new ATOM 575 N LYS A 38 9.669 15.299 0.980 1.00 0.00 N ATOM 576 CA LYS A 38 10.752 16.040 0.345 1.00 0.00 C ATOM 577 C LYS A 38 12.047 15.897 1.138 1.00 0.00 C ATOM 578 O LYS A 38 12.302 16.659 2.071 1.00 0.00 O ATOM 579 CB LYS A 38 10.381 17.519 0.218 1.00 0.00 C ATOM 580 CG LYS A 38 9.572 17.838 -1.028 1.00 0.00 C ATOM 581 CD LYS A 38 10.469 18.032 -2.240 1.00 0.00 C ATOM 582 CE LYS A 38 11.168 19.382 -2.206 1.00 0.00 C ATOM 583 NZ LYS A 38 10.240 20.496 -2.549 1.00 0.00 N ATOM 0 H LYS A 38 9.003 15.880 1.489 1.00 0.00 H new ATOM 0 HA LYS A 38 10.908 15.624 -0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.811 17.819 1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 38 11.294 18.115 0.211 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.866 17.030 -1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.985 18.741 -0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.213 17.237 -2.274 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.875 17.952 -3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.586 19.550 -1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.003 19.376 -2.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.782 21.376 -2.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.745 20.275 -3.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.544 20.616 -1.786 1.00 0.00 H new ATOM 597 N SER A 39 12.862 14.917 0.760 1.00 0.00 N ATOM 598 CA SER A 39 14.130 14.674 1.438 1.00 0.00 C ATOM 599 C SER A 39 15.144 14.046 0.486 1.00 0.00 C ATOM 600 O SER A 39 14.780 13.301 -0.422 1.00 0.00 O ATOM 601 CB SER A 39 13.918 13.762 2.649 1.00 0.00 C ATOM 602 OG SER A 39 13.382 12.511 2.257 1.00 0.00 O ATOM 0 H SER A 39 12.667 14.279 -0.012 1.00 0.00 H new ATOM 0 HA SER A 39 14.522 15.633 1.777 1.00 0.00 H new ATOM 0 HB2 SER A 39 14.867 13.610 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 39 13.244 14.244 3.358 1.00 0.00 H new ATOM 0 HG SER A 39 13.257 11.946 3.048 1.00 0.00 H new ATOM 608 N GLY A 40 16.419 14.354 0.702 1.00 0.00 N ATOM 609 CA GLY A 40 17.466 13.813 -0.144 1.00 0.00 C ATOM 610 C GLY A 40 18.425 12.920 0.619 1.00 0.00 C ATOM 611 O GLY A 40 18.377 11.694 0.520 1.00 0.00 O ATOM 0 H GLY A 40 16.745 14.969 1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 40 17.014 13.245 -0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 40 18.022 14.633 -0.598 1.00 0.00 H new ATOM 615 N PRO A 41 19.322 13.539 1.400 1.00 0.00 N ATOM 616 CA PRO A 41 20.314 12.811 2.197 1.00 0.00 C ATOM 617 C PRO A 41 19.680 12.052 3.358 1.00 0.00 C ATOM 618 O PRO A 41 18.463 12.081 3.541 1.00 0.00 O ATOM 619 CB PRO A 41 21.231 13.920 2.720 1.00 0.00 C ATOM 620 CG PRO A 41 20.381 15.143 2.727 1.00 0.00 C ATOM 621 CD PRO A 41 19.437 14.998 1.566 1.00 0.00 C ATOM 0 HA PRO A 41 20.832 12.052 1.610 1.00 0.00 H new ATOM 0 HB2 PRO A 41 21.601 13.689 3.719 1.00 0.00 H new ATOM 0 HB3 PRO A 41 22.103 14.048 2.079 1.00 0.00 H new ATOM 0 HG2 PRO A 41 19.834 15.233 3.666 1.00 0.00 H new ATOM 0 HG3 PRO A 41 20.989 16.042 2.625 1.00 0.00 H new ATOM 0 HD2 PRO A 41 18.470 15.456 1.775 1.00 0.00 H new ATOM 0 HD3 PRO A 41 19.829 15.475 0.668 1.00 0.00 H new ATOM 629 N SER A 42 20.514 11.375 4.141 1.00 0.00 N ATOM 630 CA SER A 42 20.034 10.605 5.284 1.00 0.00 C ATOM 631 C SER A 42 18.678 9.974 4.983 1.00 0.00 C ATOM 632 O SER A 42 17.777 9.985 5.821 1.00 0.00 O ATOM 633 CB SER A 42 19.930 11.500 6.520 1.00 0.00 C ATOM 634 OG SER A 42 18.920 12.480 6.358 1.00 0.00 O ATOM 0 H SER A 42 21.524 11.344 4.005 1.00 0.00 H new ATOM 0 HA SER A 42 20.750 9.807 5.481 1.00 0.00 H new ATOM 0 HB2 SER A 42 19.712 10.890 7.397 1.00 0.00 H new ATOM 0 HB3 SER A 42 20.888 11.987 6.701 1.00 0.00 H new ATOM 0 HG SER A 42 18.873 13.038 7.163 1.00 0.00 H new ATOM 640 N SER A 43 18.542 9.426 3.780 1.00 0.00 N ATOM 641 CA SER A 43 17.295 8.793 3.365 1.00 0.00 C ATOM 642 C SER A 43 17.524 7.873 2.170 1.00 0.00 C ATOM 643 O SER A 43 18.095 8.280 1.159 1.00 0.00 O ATOM 644 CB SER A 43 16.252 9.855 3.013 1.00 0.00 C ATOM 645 OG SER A 43 15.604 10.339 4.176 1.00 0.00 O ATOM 0 H SER A 43 19.279 9.407 3.076 1.00 0.00 H new ATOM 0 HA SER A 43 16.926 8.194 4.197 1.00 0.00 H new ATOM 0 HB2 SER A 43 16.733 10.682 2.490 1.00 0.00 H new ATOM 0 HB3 SER A 43 15.514 9.432 2.331 1.00 0.00 H new ATOM 0 HG SER A 43 16.228 10.318 4.931 1.00 0.00 H new ATOM 651 N GLY A 44 17.073 6.628 2.295 1.00 0.00 N ATOM 652 CA GLY A 44 17.238 5.668 1.219 1.00 0.00 C ATOM 653 C GLY A 44 16.166 4.596 1.228 1.00 0.00 C ATOM 654 O GLY A 44 15.360 4.547 0.301 1.00 0.00 O ATOM 0 H GLY A 44 16.597 6.268 3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 44 17.216 6.191 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 44 18.218 5.198 1.303 1.00 0.00 H new TER 658 GLY A 44 HETATM 659 ZN ZN A 201 3.214 2.433 1.179 1.00 0.00 ZN