USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 310 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 21:sc= 0.597 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0385 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 26 GLN : amide:sc= -0.285 K(o=-0.28,f=-1.4!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.166 K(o=-0.17,f=-2) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -151:sc= -1.69! (180deg=-3.58!) USER MOD Single : A 41 SER OG : rot 42:sc= 0.439 USER MOD Single : A 44 SER OG : rot 31:sc= 0.467 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.610 -32.732 4.422 1.00 0.00 N ATOM 2 CA GLY A 1 -5.425 -31.874 5.262 1.00 0.00 C ATOM 3 C GLY A 1 -5.104 -30.405 5.074 1.00 0.00 C ATOM 4 O GLY A 1 -4.043 -29.937 5.487 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.868 -33.726 4.588 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.772 -32.494 3.423 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.606 -32.592 4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.478 -32.044 5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.275 -32.145 6.307 1.00 0.00 H new ATOM 8 N SER A 2 -6.022 -29.676 4.447 1.00 0.00 N ATOM 9 CA SER A 2 -5.828 -28.251 4.201 1.00 0.00 C ATOM 10 C SER A 2 -7.169 -27.540 4.048 1.00 0.00 C ATOM 11 O SER A 2 -8.155 -28.136 3.615 1.00 0.00 O ATOM 12 CB SER A 2 -4.980 -28.040 2.945 1.00 0.00 C ATOM 13 OG SER A 2 -3.604 -28.232 3.222 1.00 0.00 O ATOM 0 H SER A 2 -6.906 -30.048 4.100 1.00 0.00 H new ATOM 0 HA SER A 2 -5.306 -27.826 5.059 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.298 -28.734 2.167 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.140 -27.033 2.559 1.00 0.00 H new ATOM 0 HG SER A 2 -3.506 -28.762 4.040 1.00 0.00 H new ATOM 19 N SER A 3 -7.197 -26.260 4.407 1.00 0.00 N ATOM 20 CA SER A 3 -8.417 -25.467 4.314 1.00 0.00 C ATOM 21 C SER A 3 -8.198 -24.234 3.442 1.00 0.00 C ATOM 22 O SER A 3 -7.109 -23.663 3.418 1.00 0.00 O ATOM 23 CB SER A 3 -8.883 -25.043 5.708 1.00 0.00 C ATOM 24 OG SER A 3 -8.062 -24.011 6.228 1.00 0.00 O ATOM 0 H SER A 3 -6.389 -25.751 4.765 1.00 0.00 H new ATOM 0 HA SER A 3 -9.188 -26.085 3.853 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.917 -24.701 5.661 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.862 -25.902 6.379 1.00 0.00 H new ATOM 0 HG SER A 3 -8.381 -23.756 7.119 1.00 0.00 H new ATOM 30 N GLY A 4 -9.243 -23.829 2.727 1.00 0.00 N ATOM 31 CA GLY A 4 -9.146 -22.667 1.863 1.00 0.00 C ATOM 32 C GLY A 4 -10.311 -21.713 2.041 1.00 0.00 C ATOM 33 O GLY A 4 -10.117 -20.534 2.336 1.00 0.00 O ATOM 0 H GLY A 4 -10.155 -24.285 2.731 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.214 -22.141 2.071 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.103 -22.993 0.824 1.00 0.00 H new ATOM 37 N SER A 5 -11.525 -22.224 1.859 1.00 0.00 N ATOM 38 CA SER A 5 -12.725 -21.408 1.996 1.00 0.00 C ATOM 39 C SER A 5 -12.871 -20.890 3.424 1.00 0.00 C ATOM 40 O SER A 5 -13.335 -21.607 4.311 1.00 0.00 O ATOM 41 CB SER A 5 -13.964 -22.216 1.605 1.00 0.00 C ATOM 42 OG SER A 5 -13.842 -22.735 0.292 1.00 0.00 O ATOM 0 H SER A 5 -11.703 -23.199 1.616 1.00 0.00 H new ATOM 0 HA SER A 5 -12.631 -20.553 1.326 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.106 -23.034 2.311 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.849 -21.583 1.668 1.00 0.00 H new ATOM 0 HG SER A 5 -14.646 -23.249 0.067 1.00 0.00 H new ATOM 48 N SER A 6 -12.471 -19.641 3.637 1.00 0.00 N ATOM 49 CA SER A 6 -12.553 -19.027 4.958 1.00 0.00 C ATOM 50 C SER A 6 -13.261 -17.678 4.886 1.00 0.00 C ATOM 51 O SER A 6 -12.909 -16.821 4.077 1.00 0.00 O ATOM 52 CB SER A 6 -11.153 -18.851 5.549 1.00 0.00 C ATOM 53 OG SER A 6 -10.752 -20.008 6.262 1.00 0.00 O ATOM 0 H SER A 6 -12.087 -19.034 2.913 1.00 0.00 H new ATOM 0 HA SER A 6 -13.132 -19.687 5.604 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.440 -18.647 4.750 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.141 -17.988 6.214 1.00 0.00 H new ATOM 0 HG SER A 6 -9.853 -19.871 6.629 1.00 0.00 H new ATOM 59 N GLY A 7 -14.263 -17.496 5.741 1.00 0.00 N ATOM 60 CA GLY A 7 -15.006 -16.250 5.760 1.00 0.00 C ATOM 61 C GLY A 7 -14.193 -15.099 6.319 1.00 0.00 C ATOM 62 O GLY A 7 -14.278 -14.788 7.508 1.00 0.00 O ATOM 0 H GLY A 7 -14.573 -18.190 6.421 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.327 -16.006 4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.908 -16.378 6.358 1.00 0.00 H new ATOM 66 N THR A 8 -13.401 -14.463 5.461 1.00 0.00 N ATOM 67 CA THR A 8 -12.567 -13.343 5.877 1.00 0.00 C ATOM 68 C THR A 8 -12.755 -12.145 4.952 1.00 0.00 C ATOM 69 O THR A 8 -12.051 -12.004 3.953 1.00 0.00 O ATOM 70 CB THR A 8 -11.076 -13.730 5.901 1.00 0.00 C ATOM 71 OG1 THR A 8 -10.899 -14.952 6.625 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.242 -12.630 6.540 1.00 0.00 C ATOM 0 H THR A 8 -13.320 -14.705 4.473 1.00 0.00 H new ATOM 0 HA THR A 8 -12.880 -13.073 6.886 1.00 0.00 H new ATOM 0 HB THR A 8 -10.742 -13.866 4.873 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.949 -15.192 6.634 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.193 -12.926 6.546 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.356 -11.709 5.969 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.579 -12.466 7.564 1.00 0.00 H new ATOM 80 N GLY A 9 -13.709 -11.284 5.293 1.00 0.00 N ATOM 81 CA GLY A 9 -13.971 -10.109 4.483 1.00 0.00 C ATOM 82 C GLY A 9 -12.793 -9.156 4.444 1.00 0.00 C ATOM 83 O GLY A 9 -12.531 -8.443 5.412 1.00 0.00 O ATOM 0 H GLY A 9 -14.305 -11.379 6.115 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.217 -10.419 3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.843 -9.587 4.877 1.00 0.00 H new ATOM 87 N GLU A 10 -12.079 -9.146 3.322 1.00 0.00 N ATOM 88 CA GLU A 10 -10.920 -8.275 3.164 1.00 0.00 C ATOM 89 C GLU A 10 -11.282 -7.030 2.359 1.00 0.00 C ATOM 90 O GLU A 10 -12.018 -7.104 1.375 1.00 0.00 O ATOM 91 CB GLU A 10 -9.780 -9.027 2.475 1.00 0.00 C ATOM 92 CG GLU A 10 -10.121 -9.498 1.071 1.00 0.00 C ATOM 93 CD GLU A 10 -9.377 -10.761 0.682 1.00 0.00 C ATOM 94 OE1 GLU A 10 -9.493 -11.767 1.412 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.678 -10.742 -0.353 1.00 0.00 O ATOM 0 H GLU A 10 -12.282 -9.730 2.511 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.593 -7.963 4.156 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.905 -8.379 2.429 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.506 -9.890 3.082 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.194 -9.677 1.003 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.884 -8.707 0.359 1.00 0.00 H new ATOM 102 N LYS A 11 -10.758 -5.885 2.784 1.00 0.00 N ATOM 103 CA LYS A 11 -11.023 -4.623 2.105 1.00 0.00 C ATOM 104 C LYS A 11 -10.598 -4.693 0.642 1.00 0.00 C ATOM 105 O LYS A 11 -9.561 -5.260 0.298 1.00 0.00 O ATOM 106 CB LYS A 11 -10.289 -3.478 2.806 1.00 0.00 C ATOM 107 CG LYS A 11 -10.780 -3.215 4.219 1.00 0.00 C ATOM 108 CD LYS A 11 -9.916 -2.186 4.928 1.00 0.00 C ATOM 109 CE LYS A 11 -8.762 -2.843 5.669 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.182 -3.363 7.000 1.00 0.00 N ATOM 0 H LYS A 11 -10.147 -5.806 3.597 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.096 -4.436 2.145 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.224 -3.706 2.837 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.403 -2.569 2.216 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.812 -2.865 4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.777 -4.146 4.785 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.525 -1.475 4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.526 -1.620 5.632 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.364 -3.661 5.069 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.956 -2.121 5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.367 -3.803 7.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.539 -2.579 7.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.934 -4.071 6.875 1.00 0.00 H new ATOM 124 N PRO A 12 -11.416 -4.101 -0.242 1.00 0.00 N ATOM 125 CA PRO A 12 -11.144 -4.081 -1.682 1.00 0.00 C ATOM 126 C PRO A 12 -9.958 -3.191 -2.036 1.00 0.00 C ATOM 127 O PRO A 12 -9.307 -3.385 -3.063 1.00 0.00 O ATOM 128 CB PRO A 12 -12.434 -3.515 -2.279 1.00 0.00 C ATOM 129 CG PRO A 12 -13.036 -2.706 -1.182 1.00 0.00 C ATOM 130 CD PRO A 12 -12.669 -3.406 0.097 1.00 0.00 C ATOM 0 HA PRO A 12 -10.881 -5.069 -2.060 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.228 -2.902 -3.156 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.106 -4.312 -2.598 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.652 -1.686 -1.193 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.118 -2.640 -1.294 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.528 -2.700 0.915 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.445 -4.105 0.409 1.00 0.00 H new ATOM 138 N TYR A 13 -9.681 -2.214 -1.179 1.00 0.00 N ATOM 139 CA TYR A 13 -8.574 -1.292 -1.402 1.00 0.00 C ATOM 140 C TYR A 13 -7.391 -1.632 -0.499 1.00 0.00 C ATOM 141 O TYR A 13 -7.556 -1.847 0.701 1.00 0.00 O ATOM 142 CB TYR A 13 -9.023 0.148 -1.152 1.00 0.00 C ATOM 143 CG TYR A 13 -10.341 0.493 -1.808 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.392 0.917 -3.130 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.536 0.395 -1.105 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.594 1.234 -3.733 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.743 0.709 -1.700 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.767 1.128 -3.014 1.00 0.00 C ATOM 149 OH TYR A 13 -13.966 1.442 -3.611 1.00 0.00 O ATOM 0 H TYR A 13 -10.208 -2.040 -0.323 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.256 -1.391 -2.440 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.107 0.312 -0.078 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.255 0.828 -1.519 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.476 1.000 -3.696 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.521 0.068 -0.076 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.615 1.563 -4.761 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.662 0.627 -1.139 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.695 1.313 -2.969 1.00 0.00 H new ATOM 159 N GLU A 14 -6.200 -1.677 -1.087 1.00 0.00 N ATOM 160 CA GLU A 14 -4.990 -1.990 -0.336 1.00 0.00 C ATOM 161 C GLU A 14 -3.756 -1.424 -1.032 1.00 0.00 C ATOM 162 O GLU A 14 -3.408 -1.838 -2.139 1.00 0.00 O ATOM 163 CB GLU A 14 -4.845 -3.504 -0.169 1.00 0.00 C ATOM 164 CG GLU A 14 -3.655 -3.911 0.685 1.00 0.00 C ATOM 165 CD GLU A 14 -4.002 -4.018 2.157 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.089 -4.546 2.472 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.188 -3.573 2.993 1.00 0.00 O ATOM 0 H GLU A 14 -6.047 -1.501 -2.080 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.074 -1.529 0.648 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.756 -3.901 0.279 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.749 -3.962 -1.153 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.273 -4.870 0.335 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.854 -3.183 0.556 1.00 0.00 H new ATOM 174 N CYS A 15 -3.098 -0.473 -0.377 1.00 0.00 N ATOM 175 CA CYS A 15 -1.903 0.152 -0.931 1.00 0.00 C ATOM 176 C CYS A 15 -0.808 -0.883 -1.169 1.00 0.00 C ATOM 177 O CYS A 15 -0.669 -1.842 -0.409 1.00 0.00 O ATOM 178 CB CYS A 15 -1.391 1.245 0.009 1.00 0.00 C ATOM 179 SG CYS A 15 -0.545 2.618 -0.838 1.00 0.00 S ATOM 0 H CYS A 15 -3.373 -0.118 0.539 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.169 0.600 -1.888 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.232 1.645 0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.705 0.798 0.729 1.00 0.00 H new ATOM 184 N SER A 16 -0.032 -0.683 -2.229 1.00 0.00 N ATOM 185 CA SER A 16 1.049 -1.600 -2.570 1.00 0.00 C ATOM 186 C SER A 16 2.403 -1.008 -2.193 1.00 0.00 C ATOM 187 O SER A 16 3.204 -1.645 -1.509 1.00 0.00 O ATOM 188 CB SER A 16 1.020 -1.924 -4.065 1.00 0.00 C ATOM 189 OG SER A 16 2.205 -2.589 -4.467 1.00 0.00 O ATOM 0 H SER A 16 -0.132 0.107 -2.867 1.00 0.00 H new ATOM 0 HA SER A 16 0.903 -2.520 -2.003 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.155 -2.549 -4.288 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.904 -1.004 -4.637 1.00 0.00 H new ATOM 0 HG SER A 16 2.160 -2.786 -5.426 1.00 0.00 H new ATOM 195 N VAL A 17 2.653 0.217 -2.645 1.00 0.00 N ATOM 196 CA VAL A 17 3.910 0.898 -2.355 1.00 0.00 C ATOM 197 C VAL A 17 4.379 0.603 -0.935 1.00 0.00 C ATOM 198 O VAL A 17 5.554 0.312 -0.705 1.00 0.00 O ATOM 199 CB VAL A 17 3.777 2.422 -2.534 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.723 2.783 -4.010 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.545 2.938 -1.805 1.00 0.00 C ATOM 0 H VAL A 17 2.002 0.758 -3.214 1.00 0.00 H new ATOM 0 HA VAL A 17 4.646 0.520 -3.064 1.00 0.00 H new ATOM 0 HB VAL A 17 4.655 2.900 -2.100 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.629 3.864 -4.117 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.637 2.448 -4.500 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.864 2.297 -4.472 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.466 4.017 -1.942 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.655 2.455 -2.208 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.630 2.712 -0.742 1.00 0.00 H new ATOM 211 N CYS A 18 3.454 0.679 0.016 1.00 0.00 N ATOM 212 CA CYS A 18 3.772 0.420 1.415 1.00 0.00 C ATOM 213 C CYS A 18 3.133 -0.883 1.887 1.00 0.00 C ATOM 214 O CYS A 18 3.746 -1.659 2.617 1.00 0.00 O ATOM 215 CB CYS A 18 3.296 1.581 2.291 1.00 0.00 C ATOM 216 SG CYS A 18 1.489 1.815 2.297 1.00 0.00 S ATOM 0 H CYS A 18 2.478 0.918 -0.157 1.00 0.00 H new ATOM 0 HA CYS A 18 4.854 0.326 1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.633 1.413 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.770 2.500 1.946 1.00 0.00 H new ATOM 221 N GLY A 19 1.894 -1.115 1.462 1.00 0.00 N ATOM 222 CA GLY A 19 1.192 -2.325 1.850 1.00 0.00 C ATOM 223 C GLY A 19 0.091 -2.058 2.857 1.00 0.00 C ATOM 224 O GLY A 19 -0.297 -2.948 3.614 1.00 0.00 O ATOM 0 H GLY A 19 1.365 -0.487 0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.764 -2.793 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.903 -3.034 2.273 1.00 0.00 H new ATOM 228 N LYS A 20 -0.414 -0.829 2.867 1.00 0.00 N ATOM 229 CA LYS A 20 -1.477 -0.446 3.789 1.00 0.00 C ATOM 230 C LYS A 20 -2.842 -0.853 3.245 1.00 0.00 C ATOM 231 O LYS A 20 -2.959 -1.293 2.101 1.00 0.00 O ATOM 232 CB LYS A 20 -1.445 1.064 4.037 1.00 0.00 C ATOM 233 CG LYS A 20 -2.053 1.475 5.367 1.00 0.00 C ATOM 234 CD LYS A 20 -1.451 2.773 5.878 1.00 0.00 C ATOM 235 CE LYS A 20 -1.507 2.854 7.396 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.603 4.261 7.874 1.00 0.00 N ATOM 0 H LYS A 20 -0.104 -0.081 2.247 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.311 -0.967 4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.412 1.408 3.998 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.980 1.567 3.232 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.131 1.592 5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.893 0.685 6.101 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.416 2.850 5.546 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.988 3.618 5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.365 2.288 7.758 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.617 2.387 7.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.639 4.273 8.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.772 4.795 7.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.466 4.699 7.493 1.00 0.00 H new ATOM 250 N ALA A 21 -3.872 -0.704 4.071 1.00 0.00 N ATOM 251 CA ALA A 21 -5.230 -1.053 3.671 1.00 0.00 C ATOM 252 C ALA A 21 -6.210 0.060 4.026 1.00 0.00 C ATOM 253 O ALA A 21 -5.959 0.858 4.929 1.00 0.00 O ATOM 254 CB ALA A 21 -5.652 -2.360 4.324 1.00 0.00 C ATOM 0 H ALA A 21 -3.792 -0.344 5.022 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.243 -1.180 2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.668 -2.609 4.017 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.974 -3.156 4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.617 -2.253 5.408 1.00 0.00 H new ATOM 260 N PHE A 22 -7.329 0.107 3.310 1.00 0.00 N ATOM 261 CA PHE A 22 -8.347 1.123 3.549 1.00 0.00 C ATOM 262 C PHE A 22 -9.725 0.623 3.126 1.00 0.00 C ATOM 263 O PHE A 22 -9.841 -0.335 2.361 1.00 0.00 O ATOM 264 CB PHE A 22 -8.003 2.408 2.791 1.00 0.00 C ATOM 265 CG PHE A 22 -6.604 2.893 3.038 1.00 0.00 C ATOM 266 CD1 PHE A 22 -6.331 3.756 4.087 1.00 0.00 C ATOM 267 CD2 PHE A 22 -5.561 2.486 2.222 1.00 0.00 C ATOM 268 CE1 PHE A 22 -5.044 4.205 4.316 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.272 2.931 2.446 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.013 3.791 3.495 1.00 0.00 C ATOM 0 H PHE A 22 -7.553 -0.547 2.560 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.370 1.335 4.618 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.136 2.237 1.723 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.706 3.190 3.079 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.133 4.082 4.733 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.758 1.813 1.401 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.845 4.879 5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.468 2.607 1.802 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.006 4.139 3.673 1.00 0.00 H new ATOM 280 N SER A 23 -10.766 1.277 3.630 1.00 0.00 N ATOM 281 CA SER A 23 -12.137 0.897 3.308 1.00 0.00 C ATOM 282 C SER A 23 -12.637 1.653 2.081 1.00 0.00 C ATOM 283 O SER A 23 -13.276 1.077 1.200 1.00 0.00 O ATOM 284 CB SER A 23 -13.057 1.170 4.500 1.00 0.00 C ATOM 285 OG SER A 23 -12.578 2.254 5.276 1.00 0.00 O ATOM 0 H SER A 23 -10.687 2.073 4.263 1.00 0.00 H new ATOM 0 HA SER A 23 -12.149 -0.170 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.063 1.390 4.144 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.127 0.277 5.121 1.00 0.00 H new ATOM 0 HG SER A 23 -13.184 2.409 6.030 1.00 0.00 H new ATOM 291 N HIS A 24 -12.341 2.949 2.031 1.00 0.00 N ATOM 292 CA HIS A 24 -12.760 3.786 0.912 1.00 0.00 C ATOM 293 C HIS A 24 -11.550 4.325 0.155 1.00 0.00 C ATOM 294 O HIS A 24 -10.426 4.289 0.656 1.00 0.00 O ATOM 295 CB HIS A 24 -13.624 4.945 1.410 1.00 0.00 C ATOM 296 CG HIS A 24 -14.733 5.310 0.473 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.657 6.370 -0.407 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.950 4.750 0.281 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.780 6.446 -1.098 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.581 5.474 -0.701 1.00 0.00 N ATOM 0 H HIS A 24 -11.813 3.441 2.752 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.349 3.172 0.230 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -14.049 4.680 2.378 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.991 5.818 1.568 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.350 3.893 0.803 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.005 7.179 -1.859 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.516 5.291 -1.065 1.00 0.00 H new ATOM 308 N ARG A 25 -11.789 4.825 -1.053 1.00 0.00 N ATOM 309 CA ARG A 25 -10.719 5.370 -1.880 1.00 0.00 C ATOM 310 C ARG A 25 -10.207 6.688 -1.307 1.00 0.00 C ATOM 311 O ARG A 25 -9.013 6.845 -1.057 1.00 0.00 O ATOM 312 CB ARG A 25 -11.210 5.581 -3.313 1.00 0.00 C ATOM 313 CG ARG A 25 -11.293 4.298 -4.124 1.00 0.00 C ATOM 314 CD ARG A 25 -9.913 3.721 -4.398 1.00 0.00 C ATOM 315 NE ARG A 25 -9.895 2.893 -5.600 1.00 0.00 N ATOM 316 CZ ARG A 25 -9.952 3.385 -6.833 1.00 0.00 C ATOM 317 NH1 ARG A 25 -10.029 4.694 -7.025 1.00 0.00 N ATOM 318 NH2 ARG A 25 -9.931 2.566 -7.877 1.00 0.00 N ATOM 0 H ARG A 25 -12.714 4.864 -1.481 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.898 4.653 -1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.195 6.048 -3.286 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.541 6.278 -3.818 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.895 3.565 -3.587 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.800 4.496 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.195 4.534 -4.507 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.593 3.126 -3.543 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.835 1.881 -5.487 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.045 5.327 -6.225 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.073 5.069 -7.973 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.871 1.558 -7.733 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.975 2.945 -8.823 1.00 0.00 H new ATOM 332 N GLN A 26 -11.120 7.632 -1.102 1.00 0.00 N ATOM 333 CA GLN A 26 -10.760 8.937 -0.559 1.00 0.00 C ATOM 334 C GLN A 26 -9.658 8.807 0.486 1.00 0.00 C ATOM 335 O GLN A 26 -8.750 9.636 0.552 1.00 0.00 O ATOM 336 CB GLN A 26 -11.987 9.612 0.057 1.00 0.00 C ATOM 337 CG GLN A 26 -11.940 11.131 -0.005 1.00 0.00 C ATOM 338 CD GLN A 26 -11.063 11.732 1.076 1.00 0.00 C ATOM 339 OE1 GLN A 26 -10.958 11.193 2.178 1.00 0.00 O ATOM 340 NE2 GLN A 26 -10.426 12.855 0.765 1.00 0.00 N ATOM 0 H GLN A 26 -12.113 7.518 -1.303 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.387 9.553 -1.377 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.881 9.263 -0.459 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.078 9.302 1.098 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -11.569 11.440 -0.982 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.951 11.526 0.091 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.542 13.267 -0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.821 13.305 1.452 1.00 0.00 H new ATOM 349 N SER A 27 -9.743 7.761 1.302 1.00 0.00 N ATOM 350 CA SER A 27 -8.755 7.525 2.348 1.00 0.00 C ATOM 351 C SER A 27 -7.425 7.079 1.748 1.00 0.00 C ATOM 352 O SER A 27 -6.388 7.706 1.972 1.00 0.00 O ATOM 353 CB SER A 27 -9.264 6.468 3.330 1.00 0.00 C ATOM 354 OG SER A 27 -10.275 6.997 4.170 1.00 0.00 O ATOM 0 H SER A 27 -10.486 7.064 1.259 1.00 0.00 H new ATOM 0 HA SER A 27 -8.597 8.462 2.883 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.656 5.613 2.778 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.436 6.103 3.938 1.00 0.00 H new ATOM 0 HG SER A 27 -10.585 6.301 4.787 1.00 0.00 H new ATOM 360 N LEU A 28 -7.462 5.993 0.984 1.00 0.00 N ATOM 361 CA LEU A 28 -6.261 5.462 0.350 1.00 0.00 C ATOM 362 C LEU A 28 -5.533 6.549 -0.435 1.00 0.00 C ATOM 363 O LEU A 28 -4.303 6.606 -0.441 1.00 0.00 O ATOM 364 CB LEU A 28 -6.621 4.301 -0.579 1.00 0.00 C ATOM 365 CG LEU A 28 -5.553 3.900 -1.598 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.298 3.412 -0.892 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.088 2.830 -2.538 1.00 0.00 C ATOM 0 H LEU A 28 -8.311 5.463 0.789 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.597 5.099 1.134 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.855 3.431 0.034 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.530 4.563 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.294 4.779 -2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.550 3.131 -1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.903 4.208 -0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.541 2.547 -0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.315 2.557 -3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.375 1.950 -1.962 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.958 3.215 -3.070 1.00 0.00 H new ATOM 379 N SER A 29 -6.301 7.410 -1.094 1.00 0.00 N ATOM 380 CA SER A 29 -5.730 8.495 -1.883 1.00 0.00 C ATOM 381 C SER A 29 -4.977 9.478 -0.991 1.00 0.00 C ATOM 382 O SER A 29 -3.771 9.674 -1.143 1.00 0.00 O ATOM 383 CB SER A 29 -6.830 9.228 -2.654 1.00 0.00 C ATOM 384 OG SER A 29 -7.380 8.402 -3.666 1.00 0.00 O ATOM 0 H SER A 29 -7.320 7.377 -1.097 1.00 0.00 H new ATOM 0 HA SER A 29 -5.025 8.062 -2.593 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.616 9.538 -1.966 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.423 10.135 -3.101 1.00 0.00 H new ATOM 0 HG SER A 29 -8.082 8.892 -4.143 1.00 0.00 H new ATOM 390 N VAL A 30 -5.698 10.093 -0.059 1.00 0.00 N ATOM 391 CA VAL A 30 -5.100 11.055 0.859 1.00 0.00 C ATOM 392 C VAL A 30 -3.881 10.463 1.558 1.00 0.00 C ATOM 393 O VAL A 30 -3.074 11.187 2.142 1.00 0.00 O ATOM 394 CB VAL A 30 -6.112 11.521 1.922 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.460 12.498 2.888 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.331 12.146 1.259 1.00 0.00 C ATOM 0 H VAL A 30 -6.697 9.942 0.080 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.792 11.913 0.262 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.442 10.652 2.491 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.190 12.816 3.632 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.622 12.012 3.387 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.100 13.367 2.338 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.036 12.470 2.025 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.021 13.005 0.664 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.810 11.411 0.612 1.00 0.00 H new ATOM 406 N HIS A 31 -3.753 9.142 1.494 1.00 0.00 N ATOM 407 CA HIS A 31 -2.632 8.451 2.121 1.00 0.00 C ATOM 408 C HIS A 31 -1.481 8.278 1.134 1.00 0.00 C ATOM 409 O HIS A 31 -0.379 8.779 1.358 1.00 0.00 O ATOM 410 CB HIS A 31 -3.076 7.086 2.648 1.00 0.00 C ATOM 411 CG HIS A 31 -1.976 6.071 2.684 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.020 6.031 3.677 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.683 5.053 1.841 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.186 5.033 3.443 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.567 4.423 2.335 1.00 0.00 N ATOM 0 H HIS A 31 -4.412 8.528 1.014 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.284 9.059 2.956 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.480 7.208 3.653 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.886 6.710 2.022 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.965 6.672 4.469 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.226 4.786 0.946 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.663 4.762 4.054 1.00 0.00 H new ATOM 423 N GLN A 32 -1.745 7.565 0.043 1.00 0.00 N ATOM 424 CA GLN A 32 -0.730 7.326 -0.976 1.00 0.00 C ATOM 425 C GLN A 32 0.128 8.568 -1.193 1.00 0.00 C ATOM 426 O GLN A 32 1.347 8.475 -1.331 1.00 0.00 O ATOM 427 CB GLN A 32 -1.388 6.909 -2.292 1.00 0.00 C ATOM 428 CG GLN A 32 -1.770 5.438 -2.343 1.00 0.00 C ATOM 429 CD GLN A 32 -2.764 5.131 -3.445 1.00 0.00 C ATOM 430 OE1 GLN A 32 -3.687 5.906 -3.699 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.581 3.995 -4.108 1.00 0.00 N ATOM 0 H GLN A 32 -2.652 7.144 -0.157 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.085 6.519 -0.628 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.281 7.513 -2.449 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.707 7.127 -3.114 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.872 4.838 -2.492 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.195 5.143 -1.383 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.803 3.382 -3.865 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.219 3.735 -4.861 1.00 0.00 H new ATOM 440 N ARG A 33 -0.518 9.729 -1.223 1.00 0.00 N ATOM 441 CA ARG A 33 0.185 10.990 -1.425 1.00 0.00 C ATOM 442 C ARG A 33 1.460 11.041 -0.588 1.00 0.00 C ATOM 443 O ARG A 33 2.509 11.476 -1.064 1.00 0.00 O ATOM 444 CB ARG A 33 -0.722 12.168 -1.065 1.00 0.00 C ATOM 445 CG ARG A 33 -1.451 11.993 0.257 1.00 0.00 C ATOM 446 CD ARG A 33 -2.098 13.292 0.712 1.00 0.00 C ATOM 447 NE ARG A 33 -3.321 13.583 -0.030 1.00 0.00 N ATOM 448 CZ ARG A 33 -4.113 14.617 0.234 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.810 15.453 1.217 1.00 0.00 N ATOM 450 NH2 ARG A 33 -5.209 14.815 -0.486 1.00 0.00 N ATOM 0 H ARG A 33 -1.527 9.822 -1.110 1.00 0.00 H new ATOM 0 HA ARG A 33 0.459 11.060 -2.478 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.123 13.077 -1.022 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.456 12.307 -1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.214 11.222 0.154 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.750 11.648 1.017 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.326 13.230 1.776 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.392 14.113 0.584 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.582 12.958 -0.793 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.968 15.303 1.772 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.419 16.246 1.418 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.445 14.173 -1.243 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.816 15.609 -0.283 1.00 0.00 H new ATOM 464 N ILE A 34 1.361 10.595 0.659 1.00 0.00 N ATOM 465 CA ILE A 34 2.507 10.589 1.561 1.00 0.00 C ATOM 466 C ILE A 34 3.746 10.028 0.873 1.00 0.00 C ATOM 467 O ILE A 34 4.861 10.501 1.095 1.00 0.00 O ATOM 468 CB ILE A 34 2.220 9.765 2.830 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.324 8.269 2.527 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.843 10.105 3.382 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.063 7.389 3.730 1.00 0.00 C ATOM 0 H ILE A 34 0.500 10.233 1.068 1.00 0.00 H new ATOM 0 HA ILE A 34 2.691 11.625 1.844 1.00 0.00 H new ATOM 0 HB ILE A 34 2.965 10.016 3.585 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.613 8.016 1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.319 8.054 2.138 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.655 9.515 4.279 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.802 11.166 3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.085 9.879 2.633 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.154 6.342 3.441 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.790 7.615 4.510 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.057 7.576 4.106 1.00 0.00 H new ATOM 483 N HIS A 35 3.543 9.016 0.034 1.00 0.00 N ATOM 484 CA HIS A 35 4.644 8.391 -0.690 1.00 0.00 C ATOM 485 C HIS A 35 5.151 9.304 -1.802 1.00 0.00 C ATOM 486 O HIS A 35 6.329 9.269 -2.158 1.00 0.00 O ATOM 487 CB HIS A 35 4.201 7.050 -1.276 1.00 0.00 C ATOM 488 CG HIS A 35 3.380 6.226 -0.333 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.784 5.927 0.952 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.172 5.637 -0.493 1.00 0.00 C ATOM 491 CE1 HIS A 35 2.860 5.189 1.540 1.00 0.00 C ATOM 492 NE2 HIS A 35 1.871 4.999 0.685 1.00 0.00 N ATOM 0 H HIS A 35 2.627 8.612 -0.161 1.00 0.00 H new ATOM 0 HA HIS A 35 5.458 8.220 0.014 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.624 7.232 -2.183 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.084 6.481 -1.568 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.659 6.229 1.381 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.559 5.664 -1.382 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.905 4.806 2.549 1.00 0.00 H new ATOM 500 N SER A 36 4.254 10.118 -2.348 1.00 0.00 N ATOM 501 CA SER A 36 4.609 11.037 -3.423 1.00 0.00 C ATOM 502 C SER A 36 5.215 12.320 -2.863 1.00 0.00 C ATOM 503 O SER A 36 4.526 13.328 -2.706 1.00 0.00 O ATOM 504 CB SER A 36 3.378 11.367 -4.268 1.00 0.00 C ATOM 505 OG SER A 36 3.689 12.314 -5.275 1.00 0.00 O ATOM 0 H SER A 36 3.275 10.160 -2.064 1.00 0.00 H new ATOM 0 HA SER A 36 5.353 10.550 -4.053 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.994 10.456 -4.727 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.588 11.759 -3.627 1.00 0.00 H new ATOM 0 HG SER A 36 2.886 12.507 -5.802 1.00 0.00 H new ATOM 511 N GLY A 37 6.509 12.275 -2.563 1.00 0.00 N ATOM 512 CA GLY A 37 7.187 13.439 -2.023 1.00 0.00 C ATOM 513 C GLY A 37 8.645 13.168 -1.709 1.00 0.00 C ATOM 514 O GLY A 37 9.494 14.046 -1.859 1.00 0.00 O ATOM 0 H GLY A 37 7.100 11.453 -2.684 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.119 14.259 -2.738 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.678 13.764 -1.116 1.00 0.00 H new ATOM 518 N LYS A 38 8.937 11.948 -1.270 1.00 0.00 N ATOM 519 CA LYS A 38 10.302 11.562 -0.933 1.00 0.00 C ATOM 520 C LYS A 38 11.022 10.992 -2.150 1.00 0.00 C ATOM 521 O LYS A 38 11.691 9.962 -2.063 1.00 0.00 O ATOM 522 CB LYS A 38 10.298 10.533 0.199 1.00 0.00 C ATOM 523 CG LYS A 38 9.556 9.253 -0.145 1.00 0.00 C ATOM 524 CD LYS A 38 10.090 8.069 0.643 1.00 0.00 C ATOM 525 CE LYS A 38 11.439 7.608 0.112 1.00 0.00 C ATOM 526 NZ LYS A 38 11.875 6.330 0.739 1.00 0.00 N ATOM 0 H LYS A 38 8.246 11.209 -1.139 1.00 0.00 H new ATOM 0 HA LYS A 38 10.834 12.454 -0.603 1.00 0.00 H new ATOM 0 HB2 LYS A 38 11.328 10.287 0.459 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.844 10.980 1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.494 9.380 0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.650 9.053 -1.212 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.186 8.343 1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.377 7.246 0.592 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.379 7.480 -0.969 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.186 8.379 0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.798 6.050 0.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.957 6.458 1.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.175 5.588 0.537 1.00 0.00 H new ATOM 540 N LYS A 39 10.882 11.668 -3.286 1.00 0.00 N ATOM 541 CA LYS A 39 11.522 11.231 -4.521 1.00 0.00 C ATOM 542 C LYS A 39 12.232 12.393 -5.207 1.00 0.00 C ATOM 543 O LYS A 39 11.809 13.547 -5.125 1.00 0.00 O ATOM 544 CB LYS A 39 10.485 10.622 -5.468 1.00 0.00 C ATOM 545 CG LYS A 39 9.224 11.458 -5.608 1.00 0.00 C ATOM 546 CD LYS A 39 9.336 12.450 -6.753 1.00 0.00 C ATOM 547 CE LYS A 39 9.128 11.774 -8.099 1.00 0.00 C ATOM 548 NZ LYS A 39 9.023 12.763 -9.207 1.00 0.00 N ATOM 0 H LYS A 39 10.330 12.521 -3.376 1.00 0.00 H new ATOM 0 HA LYS A 39 12.264 10.474 -4.268 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.936 10.492 -6.452 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.215 9.629 -5.108 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.369 10.803 -5.775 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.037 11.995 -4.678 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.597 13.241 -6.624 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.317 12.924 -6.731 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.957 11.095 -8.296 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.222 11.169 -8.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.426 12.374 -9.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.599 13.642 -8.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.971 12.965 -9.583 1.00 0.00 H new ATOM 562 N PRO A 40 13.338 12.086 -5.901 1.00 0.00 N ATOM 563 CA PRO A 40 14.129 13.092 -6.617 1.00 0.00 C ATOM 564 C PRO A 40 13.398 13.644 -7.836 1.00 0.00 C ATOM 565 O PRO A 40 13.268 12.964 -8.854 1.00 0.00 O ATOM 566 CB PRO A 40 15.379 12.320 -7.047 1.00 0.00 C ATOM 567 CG PRO A 40 14.941 10.897 -7.115 1.00 0.00 C ATOM 568 CD PRO A 40 13.900 10.732 -6.042 1.00 0.00 C ATOM 0 HA PRO A 40 14.341 13.962 -5.995 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.746 12.668 -8.013 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.191 12.451 -6.331 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.530 10.662 -8.097 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.781 10.222 -6.951 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.137 10.008 -6.330 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.338 10.379 -5.108 1.00 0.00 H new ATOM 576 N SER A 41 12.923 14.880 -7.726 1.00 0.00 N ATOM 577 CA SER A 41 12.203 15.523 -8.818 1.00 0.00 C ATOM 578 C SER A 41 12.729 16.934 -9.060 1.00 0.00 C ATOM 579 O SER A 41 12.304 17.887 -8.409 1.00 0.00 O ATOM 580 CB SER A 41 10.705 15.570 -8.511 1.00 0.00 C ATOM 581 OG SER A 41 10.023 16.412 -9.425 1.00 0.00 O ATOM 0 H SER A 41 13.024 15.457 -6.891 1.00 0.00 H new ATOM 0 HA SER A 41 12.363 14.935 -9.722 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.289 14.564 -8.559 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.550 15.931 -7.494 1.00 0.00 H new ATOM 0 HG SER A 41 10.367 16.259 -10.330 1.00 0.00 H new ATOM 587 N GLY A 42 13.658 17.059 -10.004 1.00 0.00 N ATOM 588 CA GLY A 42 14.228 18.357 -10.316 1.00 0.00 C ATOM 589 C GLY A 42 14.048 18.733 -11.774 1.00 0.00 C ATOM 590 O GLY A 42 13.213 19.568 -12.123 1.00 0.00 O ATOM 0 H GLY A 42 14.025 16.285 -10.558 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.762 19.116 -9.688 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.291 18.352 -10.074 1.00 0.00 H new ATOM 594 N PRO A 43 14.847 18.110 -12.652 1.00 0.00 N ATOM 595 CA PRO A 43 14.792 18.369 -14.094 1.00 0.00 C ATOM 596 C PRO A 43 13.513 17.836 -14.731 1.00 0.00 C ATOM 597 O PRO A 43 13.312 17.958 -15.939 1.00 0.00 O ATOM 598 CB PRO A 43 16.012 17.618 -14.636 1.00 0.00 C ATOM 599 CG PRO A 43 16.265 16.539 -13.641 1.00 0.00 C ATOM 600 CD PRO A 43 15.865 17.104 -12.306 1.00 0.00 C ATOM 0 HA PRO A 43 14.797 19.436 -14.317 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.816 17.206 -15.626 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.874 18.279 -14.731 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.685 15.647 -13.877 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.315 16.246 -13.642 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.462 16.334 -11.648 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.713 17.552 -11.789 1.00 0.00 H new ATOM 608 N SER A 44 12.650 17.246 -13.909 1.00 0.00 N ATOM 609 CA SER A 44 11.391 16.692 -14.393 1.00 0.00 C ATOM 610 C SER A 44 10.234 17.099 -13.486 1.00 0.00 C ATOM 611 O SER A 44 10.242 16.818 -12.287 1.00 0.00 O ATOM 612 CB SER A 44 11.478 15.167 -14.474 1.00 0.00 C ATOM 613 OG SER A 44 11.705 14.601 -13.195 1.00 0.00 O ATOM 0 H SER A 44 12.800 17.140 -12.906 1.00 0.00 H new ATOM 0 HA SER A 44 11.206 17.092 -15.390 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.554 14.769 -14.893 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.284 14.881 -15.150 1.00 0.00 H new ATOM 0 HG SER A 44 11.291 15.165 -12.509 1.00 0.00 H new ATOM 619 N SER A 45 9.240 17.763 -14.067 1.00 0.00 N ATOM 620 CA SER A 45 8.077 18.213 -13.311 1.00 0.00 C ATOM 621 C SER A 45 6.784 17.779 -13.995 1.00 0.00 C ATOM 622 O SER A 45 6.595 18.003 -15.190 1.00 0.00 O ATOM 623 CB SER A 45 8.100 19.735 -13.157 1.00 0.00 C ATOM 624 OG SER A 45 6.848 20.221 -12.703 1.00 0.00 O ATOM 0 H SER A 45 9.217 18.001 -15.059 1.00 0.00 H new ATOM 0 HA SER A 45 8.117 17.755 -12.323 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.881 20.021 -12.453 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.348 20.197 -14.113 1.00 0.00 H new ATOM 0 HG SER A 45 6.889 21.196 -12.611 1.00 0.00 H new ATOM 630 N GLY A 46 5.895 17.156 -13.227 1.00 0.00 N ATOM 631 CA GLY A 46 4.631 16.700 -13.775 1.00 0.00 C ATOM 632 C GLY A 46 3.670 17.841 -14.042 1.00 0.00 C ATOM 633 O GLY A 46 2.460 17.620 -14.034 1.00 0.00 O ATOM 0 H GLY A 46 6.028 16.959 -12.235 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.815 16.159 -14.703 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.171 15.996 -13.082 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 0.693 3.537 0.988 1.00 0.00 ZN