USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=14 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 66:sc= 0.28 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= -0.105 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.106 USER MOD Single : A 16 SER OG : rot -56:sc= 0.322 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0762 K(o=-0.076,f=-1.8!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.812 K(o=-0.81,f=-0.099) USER MOD Single : A 26 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.585) USER MOD Single : A 27 HIS : no HD1:sc= -0.0149 K(o=-0.015,f=-1.2) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 32 GLN : amide:sc= -0.507 K(o=-0.51,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.798) USER MOD Single : A 34 THR OG1 : rot -40:sc= 0.938 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 3.092 -34.894 -1.219 1.00 0.00 N ATOM 2 CA GLY A 1 3.419 -34.883 0.195 1.00 0.00 C ATOM 3 C GLY A 1 3.131 -33.545 0.847 1.00 0.00 C ATOM 4 O GLY A 1 2.072 -33.354 1.445 1.00 0.00 O ATOM 0 H1 GLY A 1 3.307 -35.830 -1.618 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.080 -34.689 -1.343 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.654 -34.171 -1.711 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.849 -35.661 0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.474 -35.126 0.323 1.00 0.00 H new ATOM 8 N SER A 2 4.075 -32.617 0.733 1.00 0.00 N ATOM 9 CA SER A 2 3.919 -31.292 1.321 1.00 0.00 C ATOM 10 C SER A 2 2.582 -30.674 0.923 1.00 0.00 C ATOM 11 O SER A 2 2.261 -30.573 -0.261 1.00 0.00 O ATOM 12 CB SER A 2 5.066 -30.378 0.883 1.00 0.00 C ATOM 13 OG SER A 2 6.284 -30.757 1.501 1.00 0.00 O ATOM 0 H SER A 2 4.956 -32.758 0.239 1.00 0.00 H new ATOM 0 HA SER A 2 3.942 -31.399 2.406 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.176 -30.421 -0.201 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.830 -29.345 1.139 1.00 0.00 H new ATOM 0 HG SER A 2 7.001 -30.159 1.204 1.00 0.00 H new ATOM 19 N SER A 3 1.806 -30.263 1.921 1.00 0.00 N ATOM 20 CA SER A 3 0.502 -29.659 1.676 1.00 0.00 C ATOM 21 C SER A 3 0.299 -28.430 2.556 1.00 0.00 C ATOM 22 O SER A 3 1.071 -28.180 3.481 1.00 0.00 O ATOM 23 CB SER A 3 -0.611 -30.676 1.937 1.00 0.00 C ATOM 24 OG SER A 3 -0.543 -31.754 1.019 1.00 0.00 O ATOM 0 H SER A 3 2.058 -30.337 2.907 1.00 0.00 H new ATOM 0 HA SER A 3 0.463 -29.348 0.632 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.529 -31.056 2.955 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.581 -30.186 1.856 1.00 0.00 H new ATOM 0 HG SER A 3 0.281 -32.262 1.172 1.00 0.00 H new ATOM 30 N GLY A 4 -0.747 -27.664 2.260 1.00 0.00 N ATOM 31 CA GLY A 4 -1.033 -26.469 3.032 1.00 0.00 C ATOM 32 C GLY A 4 -1.463 -25.305 2.161 1.00 0.00 C ATOM 33 O GLY A 4 -0.639 -24.484 1.760 1.00 0.00 O ATOM 0 H GLY A 4 -1.401 -27.850 1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.819 -26.687 3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.146 -26.186 3.600 1.00 0.00 H new ATOM 37 N SER A 5 -2.757 -25.235 1.867 1.00 0.00 N ATOM 38 CA SER A 5 -3.294 -24.166 1.033 1.00 0.00 C ATOM 39 C SER A 5 -4.379 -23.390 1.775 1.00 0.00 C ATOM 40 O SER A 5 -5.395 -23.955 2.179 1.00 0.00 O ATOM 41 CB SER A 5 -3.861 -24.740 -0.267 1.00 0.00 C ATOM 42 OG SER A 5 -4.358 -23.711 -1.105 1.00 0.00 O ATOM 0 H SER A 5 -3.453 -25.905 2.194 1.00 0.00 H new ATOM 0 HA SER A 5 -2.480 -23.481 0.795 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.085 -25.297 -0.791 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.660 -25.445 -0.039 1.00 0.00 H new ATOM 0 HG SER A 5 -4.713 -24.104 -1.930 1.00 0.00 H new ATOM 48 N SER A 6 -4.153 -22.092 1.952 1.00 0.00 N ATOM 49 CA SER A 6 -5.108 -21.239 2.649 1.00 0.00 C ATOM 50 C SER A 6 -5.445 -20.006 1.814 1.00 0.00 C ATOM 51 O SER A 6 -4.696 -19.628 0.914 1.00 0.00 O ATOM 52 CB SER A 6 -4.547 -20.811 4.006 1.00 0.00 C ATOM 53 OG SER A 6 -4.692 -21.844 4.966 1.00 0.00 O ATOM 0 H SER A 6 -3.317 -21.609 1.623 1.00 0.00 H new ATOM 0 HA SER A 6 -6.022 -21.812 2.806 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.493 -20.552 3.902 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.063 -19.915 4.350 1.00 0.00 H new ATOM 0 HG SER A 6 -4.324 -21.547 5.824 1.00 0.00 H new ATOM 59 N GLY A 7 -6.579 -19.383 2.121 1.00 0.00 N ATOM 60 CA GLY A 7 -6.997 -18.201 1.392 1.00 0.00 C ATOM 61 C GLY A 7 -8.499 -18.139 1.199 1.00 0.00 C ATOM 62 O GLY A 7 -9.074 -18.957 0.481 1.00 0.00 O ATOM 0 H GLY A 7 -7.215 -19.677 2.862 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.666 -17.312 1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.508 -18.187 0.418 1.00 0.00 H new ATOM 66 N HIS A 8 -9.137 -17.166 1.842 1.00 0.00 N ATOM 67 CA HIS A 8 -10.583 -17.001 1.739 1.00 0.00 C ATOM 68 C HIS A 8 -10.933 -15.652 1.119 1.00 0.00 C ATOM 69 O HIS A 8 -11.775 -15.566 0.224 1.00 0.00 O ATOM 70 CB HIS A 8 -11.232 -17.126 3.117 1.00 0.00 C ATOM 71 CG HIS A 8 -10.770 -18.323 3.890 1.00 0.00 C ATOM 72 ND1 HIS A 8 -10.896 -19.615 3.424 1.00 0.00 N ATOM 73 CD2 HIS A 8 -10.178 -18.419 5.104 1.00 0.00 C ATOM 74 CE1 HIS A 8 -10.403 -20.454 4.318 1.00 0.00 C ATOM 75 NE2 HIS A 8 -9.961 -19.753 5.347 1.00 0.00 N ATOM 0 H HIS A 8 -8.676 -16.480 2.440 1.00 0.00 H new ATOM 0 HA HIS A 8 -10.968 -17.789 1.092 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -11.017 -16.226 3.694 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -12.314 -17.177 2.997 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -9.924 -17.599 5.759 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -10.367 -21.529 4.224 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -9.529 -20.140 6.186 1.00 0.00 H new ATOM 83 N THR A 9 -10.281 -14.598 1.602 1.00 0.00 N ATOM 84 CA THR A 9 -10.525 -13.252 1.097 1.00 0.00 C ATOM 85 C THR A 9 -10.500 -13.224 -0.427 1.00 0.00 C ATOM 86 O THR A 9 -9.997 -14.147 -1.066 1.00 0.00 O ATOM 87 CB THR A 9 -9.483 -12.254 1.635 1.00 0.00 C ATOM 88 OG1 THR A 9 -9.825 -10.923 1.232 1.00 0.00 O ATOM 89 CG2 THR A 9 -8.090 -12.600 1.129 1.00 0.00 C ATOM 0 H THR A 9 -9.581 -14.651 2.342 1.00 0.00 H new ATOM 0 HA THR A 9 -11.514 -12.957 1.447 1.00 0.00 H new ATOM 0 HB THR A 9 -9.483 -12.315 2.723 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.158 -10.294 1.580 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.371 -11.881 1.522 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.820 -13.602 1.462 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.079 -12.565 0.040 1.00 0.00 H new ATOM 97 N ARG A 10 -11.046 -12.158 -1.003 1.00 0.00 N ATOM 98 CA ARG A 10 -11.087 -12.010 -2.453 1.00 0.00 C ATOM 99 C ARG A 10 -9.913 -11.170 -2.947 1.00 0.00 C ATOM 100 O ARG A 10 -9.089 -11.637 -3.733 1.00 0.00 O ATOM 101 CB ARG A 10 -12.406 -11.365 -2.884 1.00 0.00 C ATOM 102 CG ARG A 10 -13.527 -12.366 -3.111 1.00 0.00 C ATOM 103 CD ARG A 10 -13.307 -13.170 -4.383 1.00 0.00 C ATOM 104 NE ARG A 10 -13.424 -12.342 -5.581 1.00 0.00 N ATOM 105 CZ ARG A 10 -13.736 -12.823 -6.779 1.00 0.00 C ATOM 106 NH1 ARG A 10 -13.961 -14.120 -6.938 1.00 0.00 N ATOM 107 NH2 ARG A 10 -13.823 -12.006 -7.821 1.00 0.00 N ATOM 0 H ARG A 10 -11.466 -11.384 -0.488 1.00 0.00 H new ATOM 0 HA ARG A 10 -11.014 -13.003 -2.897 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -12.717 -10.650 -2.122 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -12.242 -10.801 -3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -13.591 -13.042 -2.258 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.479 -11.840 -3.172 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.319 -13.630 -4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -14.034 -13.980 -4.430 1.00 0.00 H new ATOM 0 HE ARG A 10 -13.257 -11.340 -5.492 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -13.895 -14.751 -6.139 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.200 -14.487 -7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.650 -11.008 -7.702 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.063 -12.376 -8.741 1.00 0.00 H new ATOM 121 N LYS A 11 -9.843 -9.927 -2.480 1.00 0.00 N ATOM 122 CA LYS A 11 -8.770 -9.021 -2.873 1.00 0.00 C ATOM 123 C LYS A 11 -8.708 -7.815 -1.941 1.00 0.00 C ATOM 124 O LYS A 11 -9.683 -7.495 -1.260 1.00 0.00 O ATOM 125 CB LYS A 11 -8.972 -8.554 -4.316 1.00 0.00 C ATOM 126 CG LYS A 11 -10.258 -7.775 -4.529 1.00 0.00 C ATOM 127 CD LYS A 11 -10.513 -7.512 -6.004 1.00 0.00 C ATOM 128 CE LYS A 11 -10.915 -8.784 -6.735 1.00 0.00 C ATOM 129 NZ LYS A 11 -11.346 -8.508 -8.133 1.00 0.00 N ATOM 0 H LYS A 11 -10.517 -9.525 -1.829 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.827 -9.562 -2.802 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.127 -7.931 -4.609 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.970 -9.423 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.095 -8.331 -4.108 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.203 -6.827 -3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.300 -6.765 -6.111 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.615 -7.096 -6.461 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.075 -9.478 -6.744 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.726 -9.272 -6.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.612 -9.400 -8.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.164 -7.866 -8.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.564 -8.065 -8.656 1.00 0.00 H new ATOM 143 N ARG A 12 -7.558 -7.150 -1.917 1.00 0.00 N ATOM 144 CA ARG A 12 -7.370 -5.979 -1.069 1.00 0.00 C ATOM 145 C ARG A 12 -6.403 -4.991 -1.714 1.00 0.00 C ATOM 146 O ARG A 12 -5.728 -5.315 -2.692 1.00 0.00 O ATOM 147 CB ARG A 12 -6.848 -6.398 0.306 1.00 0.00 C ATOM 148 CG ARG A 12 -7.740 -7.403 1.016 1.00 0.00 C ATOM 149 CD ARG A 12 -7.015 -8.069 2.176 1.00 0.00 C ATOM 150 NE ARG A 12 -6.818 -7.154 3.297 1.00 0.00 N ATOM 151 CZ ARG A 12 -7.735 -6.928 4.231 1.00 0.00 C ATOM 152 NH1 ARG A 12 -8.906 -7.549 4.179 1.00 0.00 N ATOM 153 NH2 ARG A 12 -7.482 -6.081 5.220 1.00 0.00 N ATOM 0 H ARG A 12 -6.742 -7.402 -2.475 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.336 -5.489 -0.949 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.852 -6.826 0.192 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.744 -5.511 0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.634 -6.901 1.385 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.070 -8.163 0.307 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.586 -8.935 2.511 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.048 -8.438 1.835 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.927 -6.662 3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.104 -8.202 3.421 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.609 -7.374 4.897 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.582 -5.602 5.264 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.187 -5.908 5.937 1.00 0.00 H new ATOM 167 N TYR A 13 -6.341 -3.785 -1.160 1.00 0.00 N ATOM 168 CA TYR A 13 -5.458 -2.749 -1.682 1.00 0.00 C ATOM 169 C TYR A 13 -4.037 -2.928 -1.158 1.00 0.00 C ATOM 170 O TYR A 13 -3.811 -2.967 0.051 1.00 0.00 O ATOM 171 CB TYR A 13 -5.983 -1.363 -1.302 1.00 0.00 C ATOM 172 CG TYR A 13 -7.422 -1.129 -1.705 1.00 0.00 C ATOM 173 CD1 TYR A 13 -7.744 -0.717 -2.993 1.00 0.00 C ATOM 174 CD2 TYR A 13 -8.458 -1.319 -0.799 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.057 -0.501 -3.366 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.773 -1.107 -1.164 1.00 0.00 C ATOM 177 CZ TYR A 13 -10.068 -0.698 -2.448 1.00 0.00 C ATOM 178 OH TYR A 13 -11.377 -0.484 -2.815 1.00 0.00 O ATOM 0 H TYR A 13 -6.892 -3.501 -0.350 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.439 -2.838 -2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.890 -1.232 -0.224 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.355 -0.605 -1.771 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.955 -0.563 -3.714 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.231 -1.638 0.208 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.290 -0.180 -4.370 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.567 -1.261 -0.448 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.965 -0.669 -2.053 1.00 0.00 H new ATOM 188 N GLU A 14 -3.083 -3.036 -2.077 1.00 0.00 N ATOM 189 CA GLU A 14 -1.683 -3.211 -1.707 1.00 0.00 C ATOM 190 C GLU A 14 -0.859 -1.990 -2.103 1.00 0.00 C ATOM 191 O GLU A 14 -0.990 -1.471 -3.213 1.00 0.00 O ATOM 192 CB GLU A 14 -1.110 -4.464 -2.372 1.00 0.00 C ATOM 193 CG GLU A 14 -1.280 -5.726 -1.543 1.00 0.00 C ATOM 194 CD GLU A 14 -2.658 -6.340 -1.691 1.00 0.00 C ATOM 195 OE1 GLU A 14 -3.646 -5.686 -1.297 1.00 0.00 O ATOM 196 OE2 GLU A 14 -2.748 -7.476 -2.202 1.00 0.00 O ATOM 0 H GLU A 14 -3.253 -3.005 -3.082 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.632 -3.327 -0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.595 -4.606 -3.338 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.049 -4.308 -2.568 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.527 -6.456 -1.841 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.101 -5.494 -0.493 1.00 0.00 H new ATOM 203 N CYS A 15 -0.009 -1.534 -1.189 1.00 0.00 N ATOM 204 CA CYS A 15 0.836 -0.374 -1.440 1.00 0.00 C ATOM 205 C CYS A 15 2.029 -0.749 -2.315 1.00 0.00 C ATOM 206 O CYS A 15 2.588 -1.838 -2.187 1.00 0.00 O ATOM 207 CB CYS A 15 1.327 0.222 -0.118 1.00 0.00 C ATOM 208 SG CYS A 15 2.551 1.556 -0.313 1.00 0.00 S ATOM 0 H CYS A 15 0.112 -1.952 -0.266 1.00 0.00 H new ATOM 0 HA CYS A 15 0.240 0.371 -1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.470 0.608 0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.765 -0.573 0.486 1.00 0.00 H new ATOM 213 N SER A 16 2.413 0.162 -3.204 1.00 0.00 N ATOM 214 CA SER A 16 3.537 -0.074 -4.103 1.00 0.00 C ATOM 215 C SER A 16 4.782 0.664 -3.621 1.00 0.00 C ATOM 216 O SER A 16 5.590 1.132 -4.423 1.00 0.00 O ATOM 217 CB SER A 16 3.183 0.372 -5.523 1.00 0.00 C ATOM 218 OG SER A 16 4.132 -0.109 -6.459 1.00 0.00 O ATOM 0 H SER A 16 1.963 1.070 -3.321 1.00 0.00 H new ATOM 0 HA SER A 16 3.749 -1.143 -4.108 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.190 0.006 -5.786 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.144 1.460 -5.567 1.00 0.00 H new ATOM 0 HG SER A 16 5.029 0.185 -6.196 1.00 0.00 H new ATOM 224 N LYS A 17 4.930 0.764 -2.304 1.00 0.00 N ATOM 225 CA LYS A 17 6.076 1.443 -1.712 1.00 0.00 C ATOM 226 C LYS A 17 6.691 0.602 -0.598 1.00 0.00 C ATOM 227 O LYS A 17 7.910 0.580 -0.424 1.00 0.00 O ATOM 228 CB LYS A 17 5.659 2.809 -1.163 1.00 0.00 C ATOM 229 CG LYS A 17 5.071 3.734 -2.216 1.00 0.00 C ATOM 230 CD LYS A 17 6.146 4.578 -2.879 1.00 0.00 C ATOM 231 CE LYS A 17 6.583 5.728 -1.984 1.00 0.00 C ATOM 232 NZ LYS A 17 8.005 6.103 -2.218 1.00 0.00 N ATOM 0 H LYS A 17 4.270 0.383 -1.626 1.00 0.00 H new ATOM 0 HA LYS A 17 6.824 1.585 -2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.927 2.664 -0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.527 3.290 -0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.553 3.144 -2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.328 4.385 -1.756 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.007 3.952 -3.116 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.770 4.973 -3.823 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.945 6.593 -2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.449 5.447 -0.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.264 6.890 -1.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.617 5.286 -2.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.128 6.396 -3.208 1.00 0.00 H new ATOM 246 N CYS A 18 5.841 -0.089 0.153 1.00 0.00 N ATOM 247 CA CYS A 18 6.300 -0.933 1.250 1.00 0.00 C ATOM 248 C CYS A 18 5.631 -2.303 1.199 1.00 0.00 C ATOM 249 O CYS A 18 5.849 -3.143 2.071 1.00 0.00 O ATOM 250 CB CYS A 18 6.010 -0.261 2.593 1.00 0.00 C ATOM 251 SG CYS A 18 4.243 0.058 2.899 1.00 0.00 S ATOM 0 H CYS A 18 4.829 -0.081 0.022 1.00 0.00 H new ATOM 0 HA CYS A 18 7.376 -1.070 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.398 -0.891 3.393 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.552 0.684 2.639 1.00 0.00 H new ATOM 256 N GLN A 19 4.816 -2.520 0.171 1.00 0.00 N ATOM 257 CA GLN A 19 4.115 -3.788 0.007 1.00 0.00 C ATOM 258 C GLN A 19 3.143 -4.025 1.158 1.00 0.00 C ATOM 259 O GLN A 19 2.974 -5.154 1.617 1.00 0.00 O ATOM 260 CB GLN A 19 5.116 -4.942 -0.077 1.00 0.00 C ATOM 261 CG GLN A 19 5.570 -5.252 -1.494 1.00 0.00 C ATOM 262 CD GLN A 19 6.207 -6.622 -1.616 1.00 0.00 C ATOM 263 OE1 GLN A 19 6.010 -7.489 -0.763 1.00 0.00 O ATOM 264 NE2 GLN A 19 6.976 -6.826 -2.679 1.00 0.00 N ATOM 0 H GLN A 19 4.625 -1.835 -0.560 1.00 0.00 H new ATOM 0 HA GLN A 19 3.546 -3.742 -0.922 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.988 -4.700 0.530 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.665 -5.835 0.355 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.715 -5.192 -2.167 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.283 -4.494 -1.817 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.112 -6.080 -3.361 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.431 -7.729 -2.814 1.00 0.00 H new ATOM 273 N ALA A 20 2.506 -2.954 1.618 1.00 0.00 N ATOM 274 CA ALA A 20 1.549 -3.046 2.714 1.00 0.00 C ATOM 275 C ALA A 20 0.156 -3.390 2.199 1.00 0.00 C ATOM 276 O ALA A 20 -0.117 -3.290 1.002 1.00 0.00 O ATOM 277 CB ALA A 20 1.517 -1.742 3.498 1.00 0.00 C ATOM 0 H ALA A 20 2.635 -2.012 1.249 1.00 0.00 H new ATOM 0 HA ALA A 20 1.871 -3.848 3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.798 -1.825 4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.507 -1.539 3.906 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.223 -0.927 2.837 1.00 0.00 H new ATOM 283 N THR A 21 -0.723 -3.796 3.110 1.00 0.00 N ATOM 284 CA THR A 21 -2.088 -4.157 2.747 1.00 0.00 C ATOM 285 C THR A 21 -3.095 -3.207 3.384 1.00 0.00 C ATOM 286 O THR A 21 -2.826 -2.607 4.424 1.00 0.00 O ATOM 287 CB THR A 21 -2.419 -5.600 3.173 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.069 -5.798 4.547 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.676 -6.604 2.305 1.00 0.00 C ATOM 0 H THR A 21 -0.514 -3.883 4.105 1.00 0.00 H new ATOM 0 HA THR A 21 -2.158 -4.081 1.662 1.00 0.00 H new ATOM 0 HB THR A 21 -3.490 -5.756 3.046 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.284 -6.717 4.810 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.925 -7.616 2.624 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.967 -6.470 1.263 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.602 -6.446 2.404 1.00 0.00 H new ATOM 297 N PHE A 22 -4.258 -3.076 2.754 1.00 0.00 N ATOM 298 CA PHE A 22 -5.307 -2.198 3.260 1.00 0.00 C ATOM 299 C PHE A 22 -6.688 -2.759 2.936 1.00 0.00 C ATOM 300 O PHE A 22 -6.829 -3.644 2.093 1.00 0.00 O ATOM 301 CB PHE A 22 -5.160 -0.797 2.663 1.00 0.00 C ATOM 302 CG PHE A 22 -3.892 -0.102 3.069 1.00 0.00 C ATOM 303 CD1 PHE A 22 -2.736 -0.246 2.319 1.00 0.00 C ATOM 304 CD2 PHE A 22 -3.856 0.696 4.202 1.00 0.00 C ATOM 305 CE1 PHE A 22 -1.568 0.393 2.689 1.00 0.00 C ATOM 306 CE2 PHE A 22 -2.691 1.337 4.577 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.545 1.184 3.821 1.00 0.00 C ATOM 0 H PHE A 22 -4.498 -3.567 1.892 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.204 -2.136 4.343 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.193 -0.869 1.576 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.012 -0.189 2.969 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.748 -0.865 1.434 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.748 0.818 4.798 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.675 0.274 2.094 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.676 1.957 5.461 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.633 1.682 4.115 1.00 0.00 H new ATOM 317 N ASN A 23 -7.706 -2.237 3.614 1.00 0.00 N ATOM 318 CA ASN A 23 -9.077 -2.686 3.400 1.00 0.00 C ATOM 319 C ASN A 23 -9.833 -1.715 2.498 1.00 0.00 C ATOM 320 O ASN A 23 -10.552 -2.129 1.587 1.00 0.00 O ATOM 321 CB ASN A 23 -9.804 -2.826 4.739 1.00 0.00 C ATOM 322 CG ASN A 23 -11.281 -3.125 4.566 1.00 0.00 C ATOM 323 OD1 ASN A 23 -11.658 -4.208 4.120 1.00 0.00 O ATOM 324 ND2 ASN A 23 -12.124 -2.162 4.920 1.00 0.00 N ATOM 0 H ASN A 23 -7.607 -1.503 4.316 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.042 -3.658 2.909 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.340 -3.623 5.320 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.687 -1.906 5.311 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -13.130 -2.305 4.827 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.766 -1.280 5.285 1.00 0.00 H new ATOM 331 N LEU A 24 -9.665 -0.423 2.756 1.00 0.00 N ATOM 332 CA LEU A 24 -10.330 0.608 1.967 1.00 0.00 C ATOM 333 C LEU A 24 -9.348 1.282 1.014 1.00 0.00 C ATOM 334 O LEU A 24 -8.163 1.413 1.318 1.00 0.00 O ATOM 335 CB LEU A 24 -10.965 1.652 2.887 1.00 0.00 C ATOM 336 CG LEU A 24 -12.128 1.166 3.751 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.192 1.953 5.051 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.442 1.280 2.991 1.00 0.00 C ATOM 0 H LEU A 24 -9.074 -0.064 3.506 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.112 0.131 1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.190 2.047 3.544 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.316 2.482 2.274 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.962 0.116 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.026 1.593 5.653 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.262 1.820 5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.334 3.011 4.829 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.259 0.929 3.622 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.615 2.321 2.718 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.394 0.671 2.088 1.00 0.00 H new ATOM 350 N ARG A 25 -9.851 1.711 -0.140 1.00 0.00 N ATOM 351 CA ARG A 25 -9.019 2.373 -1.137 1.00 0.00 C ATOM 352 C ARG A 25 -8.513 3.716 -0.617 1.00 0.00 C ATOM 353 O ARG A 25 -7.319 4.008 -0.679 1.00 0.00 O ATOM 354 CB ARG A 25 -9.805 2.579 -2.433 1.00 0.00 C ATOM 355 CG ARG A 25 -8.923 2.767 -3.656 1.00 0.00 C ATOM 356 CD ARG A 25 -9.706 2.565 -4.944 1.00 0.00 C ATOM 357 NE ARG A 25 -10.695 3.619 -5.155 1.00 0.00 N ATOM 358 CZ ARG A 25 -11.529 3.648 -6.188 1.00 0.00 C ATOM 359 NH1 ARG A 25 -11.493 2.687 -7.100 1.00 0.00 N ATOM 360 NH2 ARG A 25 -12.401 4.641 -6.310 1.00 0.00 N ATOM 0 H ARG A 25 -10.830 1.612 -0.407 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.160 1.734 -1.339 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.456 1.720 -2.594 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.449 3.451 -2.323 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.492 3.768 -3.644 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.093 2.062 -3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.016 2.541 -5.788 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.208 1.598 -4.915 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.748 4.374 -4.471 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.824 1.923 -7.009 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.135 2.712 -7.892 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.431 5.382 -5.610 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.041 4.663 -7.104 1.00 0.00 H new ATOM 374 N LYS A 26 -9.430 4.530 -0.106 1.00 0.00 N ATOM 375 CA LYS A 26 -9.079 5.842 0.425 1.00 0.00 C ATOM 376 C LYS A 26 -7.840 5.756 1.311 1.00 0.00 C ATOM 377 O LYS A 26 -6.916 6.560 1.183 1.00 0.00 O ATOM 378 CB LYS A 26 -10.250 6.423 1.222 1.00 0.00 C ATOM 379 CG LYS A 26 -10.681 5.553 2.390 1.00 0.00 C ATOM 380 CD LYS A 26 -11.956 6.074 3.031 1.00 0.00 C ATOM 381 CE LYS A 26 -11.656 7.066 4.144 1.00 0.00 C ATOM 382 NZ LYS A 26 -11.521 8.456 3.627 1.00 0.00 N ATOM 0 H LYS A 26 -10.423 4.304 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.858 6.500 -0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.971 7.408 1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.099 6.566 0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.837 4.531 2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.885 5.521 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.576 6.553 2.273 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.530 5.239 3.432 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.453 7.031 4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.735 6.776 4.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.596 8.842 3.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.595 8.449 2.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.277 9.049 4.024 1.00 0.00 H new ATOM 396 N HIS A 27 -7.827 4.776 2.209 1.00 0.00 N ATOM 397 CA HIS A 27 -6.700 4.585 3.115 1.00 0.00 C ATOM 398 C HIS A 27 -5.385 4.531 2.343 1.00 0.00 C ATOM 399 O HIS A 27 -4.403 5.171 2.724 1.00 0.00 O ATOM 400 CB HIS A 27 -6.882 3.301 3.925 1.00 0.00 C ATOM 401 CG HIS A 27 -7.708 3.484 5.161 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.031 3.872 5.132 1.00 0.00 N ATOM 403 CD2 HIS A 27 -7.391 3.329 6.468 1.00 0.00 C ATOM 404 CE1 HIS A 27 -9.492 3.949 6.368 1.00 0.00 C ATOM 405 NE2 HIS A 27 -8.517 3.624 7.197 1.00 0.00 N ATOM 0 H HIS A 27 -8.584 4.102 2.329 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.666 5.435 3.797 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.351 2.546 3.293 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.902 2.917 4.207 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.432 3.029 6.864 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.495 4.230 6.652 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.588 3.596 8.214 1.00 0.00 H new ATOM 413 N LEU A 28 -5.373 3.765 1.258 1.00 0.00 N ATOM 414 CA LEU A 28 -4.178 3.627 0.433 1.00 0.00 C ATOM 415 C LEU A 28 -3.814 4.955 -0.225 1.00 0.00 C ATOM 416 O LEU A 28 -2.717 5.477 -0.027 1.00 0.00 O ATOM 417 CB LEU A 28 -4.395 2.557 -0.639 1.00 0.00 C ATOM 418 CG LEU A 28 -3.449 2.608 -1.839 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.119 1.953 -1.499 1.00 0.00 C ATOM 420 CD2 LEU A 28 -4.084 1.934 -3.047 1.00 0.00 C ATOM 0 H LEU A 28 -6.177 3.230 0.929 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.354 3.324 1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.302 1.577 -0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.418 2.640 -1.005 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.263 3.653 -2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.459 1.999 -2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.658 2.479 -0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.286 0.911 -1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.397 1.979 -3.892 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.300 0.892 -2.811 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.011 2.447 -3.305 1.00 0.00 H new ATOM 432 N ILE A 29 -4.743 5.497 -1.005 1.00 0.00 N ATOM 433 CA ILE A 29 -4.522 6.765 -1.689 1.00 0.00 C ATOM 434 C ILE A 29 -3.705 7.720 -0.824 1.00 0.00 C ATOM 435 O ILE A 29 -2.826 8.423 -1.321 1.00 0.00 O ATOM 436 CB ILE A 29 -5.853 7.442 -2.065 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.637 6.565 -3.043 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.597 8.816 -2.665 1.00 0.00 C ATOM 439 CD1 ILE A 29 -8.078 6.993 -3.217 1.00 0.00 C ATOM 0 H ILE A 29 -5.656 5.078 -1.179 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.969 6.540 -2.601 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.449 7.567 -1.161 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.141 6.584 -4.013 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.613 5.533 -2.693 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.547 9.282 -2.926 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.075 9.439 -1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.985 8.713 -3.561 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.573 6.327 -3.924 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.590 6.947 -2.256 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.111 8.014 -3.597 1.00 0.00 H new ATOM 451 N GLN A 30 -4.001 7.736 0.471 1.00 0.00 N ATOM 452 CA GLN A 30 -3.293 8.604 1.405 1.00 0.00 C ATOM 453 C GLN A 30 -1.944 8.006 1.788 1.00 0.00 C ATOM 454 O GLN A 30 -0.910 8.668 1.693 1.00 0.00 O ATOM 455 CB GLN A 30 -4.137 8.834 2.660 1.00 0.00 C ATOM 456 CG GLN A 30 -3.791 10.117 3.399 1.00 0.00 C ATOM 457 CD GLN A 30 -4.279 10.114 4.834 1.00 0.00 C ATOM 458 OE1 GLN A 30 -5.176 9.351 5.195 1.00 0.00 O ATOM 459 NE2 GLN A 30 -3.691 10.969 5.662 1.00 0.00 N ATOM 0 H GLN A 30 -4.726 7.159 0.898 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.119 9.561 0.912 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.190 8.858 2.380 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.006 7.989 3.336 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.710 10.258 3.387 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.229 10.965 2.872 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.952 11.583 5.320 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.978 11.012 6.640 1.00 0.00 H new ATOM 468 N HIS A 31 -1.961 6.749 2.222 1.00 0.00 N ATOM 469 CA HIS A 31 -0.738 6.061 2.620 1.00 0.00 C ATOM 470 C HIS A 31 0.376 6.304 1.606 1.00 0.00 C ATOM 471 O HIS A 31 1.558 6.172 1.925 1.00 0.00 O ATOM 472 CB HIS A 31 -0.995 4.561 2.762 1.00 0.00 C ATOM 473 CG HIS A 31 0.230 3.774 3.115 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.663 3.596 4.412 1.00 0.00 N ATOM 475 CD2 HIS A 31 1.115 3.115 2.330 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.762 2.863 4.410 1.00 0.00 C ATOM 477 NE2 HIS A 31 2.057 2.557 3.159 1.00 0.00 N ATOM 0 H HIS A 31 -2.808 6.187 2.307 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.422 6.461 3.584 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.753 4.402 3.529 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.404 4.181 1.826 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.206 3.972 5.243 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.086 3.042 1.253 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.324 2.565 5.283 1.00 0.00 H new ATOM 485 N GLN A 32 -0.009 6.658 0.384 1.00 0.00 N ATOM 486 CA GLN A 32 0.958 6.918 -0.676 1.00 0.00 C ATOM 487 C GLN A 32 1.635 8.270 -0.476 1.00 0.00 C ATOM 488 O GLN A 32 2.863 8.368 -0.477 1.00 0.00 O ATOM 489 CB GLN A 32 0.272 6.875 -2.043 1.00 0.00 C ATOM 490 CG GLN A 32 0.149 5.473 -2.617 1.00 0.00 C ATOM 491 CD GLN A 32 -0.451 5.463 -4.009 1.00 0.00 C ATOM 492 OE1 GLN A 32 0.252 5.254 -4.999 1.00 0.00 O ATOM 493 NE2 GLN A 32 -1.756 5.690 -4.094 1.00 0.00 N ATOM 0 H GLN A 32 -0.983 6.771 0.104 1.00 0.00 H new ATOM 0 HA GLN A 32 1.721 6.141 -0.636 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.723 7.311 -1.955 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.832 7.497 -2.741 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.135 5.009 -2.647 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.469 4.866 -1.955 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.301 5.858 -3.248 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.214 5.696 -5.005 1.00 0.00 H new ATOM 502 N LYS A 33 0.828 9.311 -0.305 1.00 0.00 N ATOM 503 CA LYS A 33 1.347 10.658 -0.103 1.00 0.00 C ATOM 504 C LYS A 33 2.172 10.737 1.178 1.00 0.00 C ATOM 505 O LYS A 33 3.122 11.515 1.271 1.00 0.00 O ATOM 506 CB LYS A 33 0.198 11.667 -0.045 1.00 0.00 C ATOM 507 CG LYS A 33 -0.463 11.758 1.319 1.00 0.00 C ATOM 508 CD LYS A 33 -1.385 12.963 1.413 1.00 0.00 C ATOM 509 CE LYS A 33 -2.703 12.714 0.695 1.00 0.00 C ATOM 510 NZ LYS A 33 -2.642 13.128 -0.735 1.00 0.00 N ATOM 0 H LYS A 33 -0.190 9.247 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 33 1.993 10.901 -0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.575 12.651 -0.323 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.553 11.393 -0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.032 10.848 1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.303 11.824 2.092 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.578 13.194 2.461 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.893 13.834 0.980 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.956 11.655 0.756 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.500 13.262 1.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.431 13.772 -0.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.741 13.614 -0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.712 12.287 -1.343 1.00 0.00 H new ATOM 524 N THR A 34 1.803 9.926 2.165 1.00 0.00 N ATOM 525 CA THR A 34 2.508 9.903 3.440 1.00 0.00 C ATOM 526 C THR A 34 3.948 9.435 3.264 1.00 0.00 C ATOM 527 O THR A 34 4.825 9.781 4.055 1.00 0.00 O ATOM 528 CB THR A 34 1.802 8.986 4.456 1.00 0.00 C ATOM 529 OG1 THR A 34 2.024 7.613 4.114 1.00 0.00 O ATOM 530 CG2 THR A 34 0.308 9.269 4.494 1.00 0.00 C ATOM 0 H THR A 34 1.019 9.276 2.105 1.00 0.00 H new ATOM 0 HA THR A 34 2.505 10.924 3.821 1.00 0.00 H new ATOM 0 HB THR A 34 2.219 9.186 5.443 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.976 7.506 3.141 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.169 8.609 5.219 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.141 10.307 4.783 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.121 9.094 3.507 1.00 0.00 H new ATOM 538 N HIS A 35 4.185 8.645 2.221 1.00 0.00 N ATOM 539 CA HIS A 35 5.520 8.130 1.940 1.00 0.00 C ATOM 540 C HIS A 35 6.448 9.248 1.475 1.00 0.00 C ATOM 541 O HIS A 35 7.642 9.242 1.772 1.00 0.00 O ATOM 542 CB HIS A 35 5.454 7.031 0.879 1.00 0.00 C ATOM 543 CG HIS A 35 5.269 5.658 1.448 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.058 5.151 2.459 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.379 4.686 1.144 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.661 3.925 2.750 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.643 3.619 1.967 1.00 0.00 N ATOM 0 H HIS A 35 3.470 8.348 1.557 1.00 0.00 H new ATOM 0 HA HIS A 35 5.921 7.710 2.862 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.632 7.246 0.196 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.371 7.051 0.290 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.827 5.645 2.911 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.604 4.739 0.393 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.096 3.282 3.501 1.00 0.00 H new ATOM 555 N ALA A 36 5.890 10.206 0.742 1.00 0.00 N ATOM 556 CA ALA A 36 6.666 11.331 0.236 1.00 0.00 C ATOM 557 C ALA A 36 6.952 12.342 1.341 1.00 0.00 C ATOM 558 O ALA A 36 6.394 12.255 2.435 1.00 0.00 O ATOM 559 CB ALA A 36 5.934 12.001 -0.918 1.00 0.00 C ATOM 0 H ALA A 36 4.903 10.225 0.485 1.00 0.00 H new ATOM 0 HA ALA A 36 7.620 10.948 -0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.525 12.840 -1.286 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.786 11.280 -1.722 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.966 12.363 -0.573 1.00 0.00 H new ATOM 565 N ALA A 37 7.827 13.299 1.050 1.00 0.00 N ATOM 566 CA ALA A 37 8.186 14.327 2.019 1.00 0.00 C ATOM 567 C ALA A 37 8.773 13.708 3.283 1.00 0.00 C ATOM 568 O ALA A 37 8.440 14.112 4.397 1.00 0.00 O ATOM 569 CB ALA A 37 6.972 15.178 2.361 1.00 0.00 C ATOM 0 H ALA A 37 8.300 13.384 0.151 1.00 0.00 H new ATOM 0 HA ALA A 37 8.948 14.964 1.570 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.255 15.941 3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.597 15.657 1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.193 14.546 2.786 1.00 0.00 H new ATOM 575 N LYS A 38 9.649 12.725 3.103 1.00 0.00 N ATOM 576 CA LYS A 38 10.285 12.050 4.228 1.00 0.00 C ATOM 577 C LYS A 38 11.697 11.602 3.867 1.00 0.00 C ATOM 578 O LYS A 38 11.904 10.914 2.867 1.00 0.00 O ATOM 579 CB LYS A 38 9.450 10.843 4.662 1.00 0.00 C ATOM 580 CG LYS A 38 9.903 10.232 5.977 1.00 0.00 C ATOM 581 CD LYS A 38 9.402 8.806 6.130 1.00 0.00 C ATOM 582 CE LYS A 38 7.909 8.767 6.422 1.00 0.00 C ATOM 583 NZ LYS A 38 7.276 7.519 5.913 1.00 0.00 N ATOM 0 H LYS A 38 9.935 12.378 2.187 1.00 0.00 H new ATOM 0 HA LYS A 38 10.349 12.757 5.055 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.407 11.147 4.752 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.494 10.082 3.883 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.992 10.244 6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.538 10.838 6.806 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.610 8.246 5.218 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.944 8.313 6.937 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.747 8.844 7.497 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.427 9.631 5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.259 7.531 6.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.408 7.458 4.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.718 6.695 6.368 1.00 0.00 H new ATOM 597 N SER A 39 12.666 11.996 4.687 1.00 0.00 N ATOM 598 CA SER A 39 14.060 11.636 4.452 1.00 0.00 C ATOM 599 C SER A 39 14.448 10.406 5.267 1.00 0.00 C ATOM 600 O SER A 39 14.523 10.459 6.494 1.00 0.00 O ATOM 601 CB SER A 39 14.977 12.808 4.808 1.00 0.00 C ATOM 602 OG SER A 39 16.337 12.477 4.584 1.00 0.00 O ATOM 0 H SER A 39 12.512 12.564 5.520 1.00 0.00 H new ATOM 0 HA SER A 39 14.176 11.401 3.394 1.00 0.00 H new ATOM 0 HB2 SER A 39 14.708 13.679 4.210 1.00 0.00 H new ATOM 0 HB3 SER A 39 14.833 13.082 5.853 1.00 0.00 H new ATOM 0 HG SER A 39 16.903 13.242 4.817 1.00 0.00 H new ATOM 608 N GLY A 40 14.694 9.299 4.574 1.00 0.00 N ATOM 609 CA GLY A 40 15.071 8.070 5.248 1.00 0.00 C ATOM 610 C GLY A 40 15.980 8.316 6.436 1.00 0.00 C ATOM 611 O GLY A 40 15.566 8.221 7.592 1.00 0.00 O ATOM 0 H GLY A 40 14.639 9.231 3.558 1.00 0.00 H new ATOM 0 HA2 GLY A 40 14.172 7.553 5.583 1.00 0.00 H new ATOM 0 HA3 GLY A 40 15.573 7.410 4.540 1.00 0.00 H new ATOM 615 N PRO A 41 17.251 8.640 6.157 1.00 0.00 N ATOM 616 CA PRO A 41 18.248 8.906 7.199 1.00 0.00 C ATOM 617 C PRO A 41 17.976 10.210 7.941 1.00 0.00 C ATOM 618 O PRO A 41 18.136 11.296 7.385 1.00 0.00 O ATOM 619 CB PRO A 41 19.561 8.998 6.418 1.00 0.00 C ATOM 620 CG PRO A 41 19.157 9.404 5.043 1.00 0.00 C ATOM 621 CD PRO A 41 17.814 8.771 4.802 1.00 0.00 C ATOM 0 HA PRO A 41 18.248 8.135 7.970 1.00 0.00 H new ATOM 0 HB2 PRO A 41 20.236 9.728 6.864 1.00 0.00 H new ATOM 0 HB3 PRO A 41 20.085 8.042 6.411 1.00 0.00 H new ATOM 0 HG2 PRO A 41 19.098 10.489 4.958 1.00 0.00 H new ATOM 0 HG3 PRO A 41 19.886 9.066 4.306 1.00 0.00 H new ATOM 0 HD2 PRO A 41 17.186 9.392 4.164 1.00 0.00 H new ATOM 0 HD3 PRO A 41 17.908 7.803 4.311 1.00 0.00 H new ATOM 629 N SER A 42 17.566 10.094 9.200 1.00 0.00 N ATOM 630 CA SER A 42 17.269 11.265 10.018 1.00 0.00 C ATOM 631 C SER A 42 18.509 12.139 10.185 1.00 0.00 C ATOM 632 O SER A 42 19.638 11.665 10.058 1.00 0.00 O ATOM 633 CB SER A 42 16.745 10.835 11.389 1.00 0.00 C ATOM 634 OG SER A 42 16.196 11.936 12.093 1.00 0.00 O ATOM 0 H SER A 42 17.432 9.202 9.676 1.00 0.00 H new ATOM 0 HA SER A 42 16.501 11.848 9.510 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.986 10.063 11.266 1.00 0.00 H new ATOM 0 HB3 SER A 42 17.556 10.395 11.970 1.00 0.00 H new ATOM 0 HG SER A 42 15.866 11.635 12.965 1.00 0.00 H new ATOM 640 N SER A 43 18.289 13.418 10.472 1.00 0.00 N ATOM 641 CA SER A 43 19.386 14.360 10.654 1.00 0.00 C ATOM 642 C SER A 43 19.150 15.240 11.878 1.00 0.00 C ATOM 643 O SER A 43 18.010 15.519 12.245 1.00 0.00 O ATOM 644 CB SER A 43 19.548 15.234 9.408 1.00 0.00 C ATOM 645 OG SER A 43 20.431 14.634 8.476 1.00 0.00 O ATOM 0 H SER A 43 17.361 13.825 10.583 1.00 0.00 H new ATOM 0 HA SER A 43 20.301 13.788 10.810 1.00 0.00 H new ATOM 0 HB2 SER A 43 18.575 15.393 8.942 1.00 0.00 H new ATOM 0 HB3 SER A 43 19.928 16.215 9.695 1.00 0.00 H new ATOM 0 HG SER A 43 20.516 15.211 7.688 1.00 0.00 H new ATOM 651 N GLY A 44 20.239 15.673 12.506 1.00 0.00 N ATOM 652 CA GLY A 44 20.131 16.516 13.683 1.00 0.00 C ATOM 653 C GLY A 44 19.847 15.721 14.942 1.00 0.00 C ATOM 654 O GLY A 44 18.752 15.838 15.490 1.00 0.00 O ATOM 0 H GLY A 44 21.194 15.455 12.221 1.00 0.00 H new ATOM 0 HA2 GLY A 44 21.058 17.075 13.812 1.00 0.00 H new ATOM 0 HA3 GLY A 44 19.336 17.246 13.531 1.00 0.00 H new TER 658 GLY A 44 HETATM 659 ZN ZN A 201 3.431 1.921 1.868 1.00 0.00 ZN