USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=17 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0467 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.188 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -127:sc= 0.0724 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 44:sc=0.000368 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 163:sc= -0.547 (180deg=-1.53) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.309 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0968 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.89 X(o=-0.89,f=-1.4) USER MOD Single : A 33 ASN :FLIP amide:sc= -3.09! C(o=-3.7!,f=-3.1!) USER MOD Single : A 39 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.828) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0164 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.141 13.869 -34.020 1.00 0.00 N ATOM 2 CA GLY A 1 -16.170 13.692 -33.012 1.00 0.00 C ATOM 3 C GLY A 1 -15.911 12.490 -32.125 1.00 0.00 C ATOM 4 O GLY A 1 -14.766 12.071 -31.954 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.842 14.865 -34.040 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.324 13.267 -33.792 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.518 13.602 -34.952 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.229 14.589 -32.395 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.137 13.577 -33.501 1.00 0.00 H new ATOM 8 N SER A 2 -16.977 11.934 -31.558 1.00 0.00 N ATOM 9 CA SER A 2 -16.859 10.776 -30.679 1.00 0.00 C ATOM 10 C SER A 2 -15.654 10.917 -29.754 1.00 0.00 C ATOM 11 O SER A 2 -14.916 9.958 -29.529 1.00 0.00 O ATOM 12 CB SER A 2 -16.737 9.494 -31.504 1.00 0.00 C ATOM 13 OG SER A 2 -15.574 9.517 -32.314 1.00 0.00 O ATOM 0 H SER A 2 -17.932 12.267 -31.691 1.00 0.00 H new ATOM 0 HA SER A 2 -17.760 10.721 -30.067 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.703 8.631 -30.838 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.620 9.377 -32.133 1.00 0.00 H new ATOM 0 HG SER A 2 -15.518 8.686 -32.830 1.00 0.00 H new ATOM 19 N SER A 3 -15.462 12.119 -29.222 1.00 0.00 N ATOM 20 CA SER A 3 -14.345 12.388 -28.324 1.00 0.00 C ATOM 21 C SER A 3 -14.660 13.560 -27.399 1.00 0.00 C ATOM 22 O SER A 3 -14.802 14.697 -27.846 1.00 0.00 O ATOM 23 CB SER A 3 -13.077 12.685 -29.128 1.00 0.00 C ATOM 24 OG SER A 3 -11.916 12.486 -28.340 1.00 0.00 O ATOM 0 H SER A 3 -16.065 12.923 -29.397 1.00 0.00 H new ATOM 0 HA SER A 3 -14.181 11.500 -27.713 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.040 12.040 -30.006 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.104 13.713 -29.489 1.00 0.00 H new ATOM 0 HG SER A 3 -11.119 12.680 -28.876 1.00 0.00 H new ATOM 30 N GLY A 4 -14.769 13.272 -26.106 1.00 0.00 N ATOM 31 CA GLY A 4 -15.068 14.311 -25.137 1.00 0.00 C ATOM 32 C GLY A 4 -15.171 13.773 -23.724 1.00 0.00 C ATOM 33 O GLY A 4 -16.181 13.174 -23.352 1.00 0.00 O ATOM 0 H GLY A 4 -14.656 12.338 -25.712 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.291 15.075 -25.176 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.006 14.796 -25.407 1.00 0.00 H new ATOM 37 N SER A 5 -14.124 13.986 -22.933 1.00 0.00 N ATOM 38 CA SER A 5 -14.099 13.513 -21.554 1.00 0.00 C ATOM 39 C SER A 5 -13.746 14.648 -20.597 1.00 0.00 C ATOM 40 O SER A 5 -12.752 15.348 -20.788 1.00 0.00 O ATOM 41 CB SER A 5 -13.093 12.371 -21.402 1.00 0.00 C ATOM 42 OG SER A 5 -13.472 11.250 -22.182 1.00 0.00 O ATOM 0 H SER A 5 -13.282 14.483 -23.224 1.00 0.00 H new ATOM 0 HA SER A 5 -15.094 13.146 -21.304 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.103 12.711 -21.706 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.023 12.081 -20.354 1.00 0.00 H new ATOM 0 HG SER A 5 -12.812 10.535 -22.069 1.00 0.00 H new ATOM 48 N SER A 6 -14.567 14.823 -19.567 1.00 0.00 N ATOM 49 CA SER A 6 -14.345 15.874 -18.582 1.00 0.00 C ATOM 50 C SER A 6 -12.895 15.876 -18.106 1.00 0.00 C ATOM 51 O SER A 6 -12.218 16.901 -18.147 1.00 0.00 O ATOM 52 CB SER A 6 -15.285 15.692 -17.389 1.00 0.00 C ATOM 53 OG SER A 6 -15.178 16.777 -16.484 1.00 0.00 O ATOM 0 H SER A 6 -15.393 14.250 -19.393 1.00 0.00 H new ATOM 0 HA SER A 6 -14.554 16.832 -19.057 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.313 15.609 -17.742 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.048 14.761 -16.874 1.00 0.00 H new ATOM 0 HG SER A 6 -15.790 16.637 -15.732 1.00 0.00 H new ATOM 59 N GLY A 7 -12.426 14.716 -17.655 1.00 0.00 N ATOM 60 CA GLY A 7 -11.060 14.604 -17.177 1.00 0.00 C ATOM 61 C GLY A 7 -10.953 13.767 -15.918 1.00 0.00 C ATOM 62 O GLY A 7 -11.960 13.469 -15.275 1.00 0.00 O ATOM 0 H GLY A 7 -12.967 13.853 -17.612 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.440 14.162 -17.957 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.664 15.601 -16.982 1.00 0.00 H new ATOM 66 N MET A 8 -9.730 13.384 -15.566 1.00 0.00 N ATOM 67 CA MET A 8 -9.496 12.575 -14.376 1.00 0.00 C ATOM 68 C MET A 8 -9.816 13.365 -13.110 1.00 0.00 C ATOM 69 O MET A 8 -10.472 12.860 -12.201 1.00 0.00 O ATOM 70 CB MET A 8 -8.044 12.094 -14.338 1.00 0.00 C ATOM 71 CG MET A 8 -7.029 13.225 -14.319 1.00 0.00 C ATOM 72 SD MET A 8 -5.387 12.693 -14.839 1.00 0.00 S ATOM 73 CE MET A 8 -4.429 14.167 -14.496 1.00 0.00 C ATOM 0 H MET A 8 -8.886 13.621 -16.088 1.00 0.00 H new ATOM 0 HA MET A 8 -10.157 11.709 -14.419 1.00 0.00 H new ATOM 0 HB2 MET A 8 -7.899 11.472 -13.455 1.00 0.00 H new ATOM 0 HB3 MET A 8 -7.856 11.463 -15.207 1.00 0.00 H new ATOM 0 HG2 MET A 8 -7.371 14.026 -14.974 1.00 0.00 H new ATOM 0 HG3 MET A 8 -6.971 13.639 -13.312 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.387 13.995 -14.766 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.822 15.000 -15.079 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.494 14.404 -13.434 1.00 0.00 H new ATOM 83 N GLY A 9 -9.346 14.608 -13.059 1.00 0.00 N ATOM 84 CA GLY A 9 -9.591 15.446 -11.901 1.00 0.00 C ATOM 85 C GLY A 9 -8.752 15.044 -10.705 1.00 0.00 C ATOM 86 O GLY A 9 -7.542 15.267 -10.685 1.00 0.00 O ATOM 0 H GLY A 9 -8.800 15.049 -13.799 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.379 16.484 -12.157 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.647 15.392 -11.635 1.00 0.00 H new ATOM 90 N GLU A 10 -9.395 14.451 -9.704 1.00 0.00 N ATOM 91 CA GLU A 10 -8.699 14.019 -8.498 1.00 0.00 C ATOM 92 C GLU A 10 -8.055 12.651 -8.702 1.00 0.00 C ATOM 93 O GLU A 10 -8.714 11.696 -9.114 1.00 0.00 O ATOM 94 CB GLU A 10 -9.667 13.968 -7.314 1.00 0.00 C ATOM 95 CG GLU A 10 -10.066 15.338 -6.795 1.00 0.00 C ATOM 96 CD GLU A 10 -11.256 15.919 -7.534 1.00 0.00 C ATOM 97 OE1 GLU A 10 -11.048 16.556 -8.587 1.00 0.00 O ATOM 98 OE2 GLU A 10 -12.396 15.735 -7.059 1.00 0.00 O ATOM 0 H GLU A 10 -10.397 14.259 -9.705 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.913 14.743 -8.284 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.565 13.426 -7.612 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.207 13.402 -6.504 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.303 15.265 -5.733 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.219 16.018 -6.887 1.00 0.00 H new ATOM 105 N LYS A 11 -6.761 12.563 -8.411 1.00 0.00 N ATOM 106 CA LYS A 11 -6.025 11.313 -8.562 1.00 0.00 C ATOM 107 C LYS A 11 -6.829 10.140 -8.012 1.00 0.00 C ATOM 108 O LYS A 11 -7.408 10.223 -6.928 1.00 0.00 O ATOM 109 CB LYS A 11 -4.677 11.402 -7.844 1.00 0.00 C ATOM 110 CG LYS A 11 -4.792 11.397 -6.329 1.00 0.00 C ATOM 111 CD LYS A 11 -3.516 11.892 -5.670 1.00 0.00 C ATOM 112 CE LYS A 11 -3.771 12.368 -4.249 1.00 0.00 C ATOM 113 NZ LYS A 11 -3.882 11.231 -3.294 1.00 0.00 N ATOM 0 H LYS A 11 -6.200 13.343 -8.069 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.853 11.147 -9.625 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.053 10.564 -8.155 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.167 12.313 -8.158 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.628 12.027 -6.025 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.013 10.387 -5.984 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.777 11.091 -5.659 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.094 12.707 -6.258 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.961 13.027 -3.936 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.689 12.956 -4.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.769 11.314 -2.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.879 10.334 -3.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.076 11.250 -2.637 1.00 0.00 H new ATOM 127 N THR A 12 -6.861 9.045 -8.766 1.00 0.00 N ATOM 128 CA THR A 12 -7.593 7.854 -8.354 1.00 0.00 C ATOM 129 C THR A 12 -6.866 6.585 -8.783 1.00 0.00 C ATOM 130 O THR A 12 -6.639 6.360 -9.972 1.00 0.00 O ATOM 131 CB THR A 12 -9.017 7.839 -8.942 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.998 8.333 -10.286 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.959 8.686 -8.099 1.00 0.00 C ATOM 0 H THR A 12 -6.388 8.959 -9.666 1.00 0.00 H new ATOM 0 HA THR A 12 -7.656 7.883 -7.266 1.00 0.00 H new ATOM 0 HB THR A 12 -9.377 6.810 -8.939 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.239 7.942 -10.767 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.958 8.660 -8.533 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.994 8.290 -7.084 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.600 9.715 -8.075 1.00 0.00 H new ATOM 141 N TRP A 13 -6.502 5.759 -7.809 1.00 0.00 N ATOM 142 CA TRP A 13 -5.800 4.512 -8.087 1.00 0.00 C ATOM 143 C TRP A 13 -6.525 3.327 -7.457 1.00 0.00 C ATOM 144 O TRP A 13 -6.312 3.006 -6.287 1.00 0.00 O ATOM 145 CB TRP A 13 -4.364 4.583 -7.565 1.00 0.00 C ATOM 146 CG TRP A 13 -3.727 5.925 -7.762 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.297 6.779 -6.787 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.449 6.567 -9.011 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.769 7.914 -7.355 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.850 7.807 -8.718 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.647 6.213 -10.349 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.449 8.694 -9.715 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.248 7.094 -11.336 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.654 8.322 -11.016 1.00 0.00 C ATOM 0 H TRP A 13 -6.681 5.930 -6.820 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.779 4.369 -9.167 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.358 4.338 -6.503 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.764 3.826 -8.070 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.362 6.590 -5.726 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.380 8.707 -6.844 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.103 5.269 -10.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.993 9.642 -9.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.397 6.831 -12.373 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.352 8.988 -11.811 1.00 0.00 H new ATOM 165 N LYS A 14 -7.382 2.680 -8.239 1.00 0.00 N ATOM 166 CA LYS A 14 -8.138 1.529 -7.758 1.00 0.00 C ATOM 167 C LYS A 14 -7.719 0.259 -8.492 1.00 0.00 C ATOM 168 O LYS A 14 -7.090 0.318 -9.548 1.00 0.00 O ATOM 169 CB LYS A 14 -9.638 1.766 -7.942 1.00 0.00 C ATOM 170 CG LYS A 14 -10.072 1.823 -9.396 1.00 0.00 C ATOM 171 CD LYS A 14 -10.108 3.252 -9.912 1.00 0.00 C ATOM 172 CE LYS A 14 -10.634 3.317 -11.337 1.00 0.00 C ATOM 173 NZ LYS A 14 -10.240 4.582 -12.017 1.00 0.00 N ATOM 0 H LYS A 14 -7.571 2.933 -9.209 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.924 1.402 -6.697 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.187 0.970 -7.439 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.912 2.701 -7.453 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.387 1.233 -10.004 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.059 1.373 -9.500 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.739 3.859 -9.262 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.106 3.679 -9.873 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.254 2.467 -11.903 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.721 3.233 -11.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.618 4.588 -12.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.624 5.393 -11.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.203 4.650 -12.050 1.00 0.00 H new ATOM 187 N CYS A 15 -8.074 -0.890 -7.926 1.00 0.00 N ATOM 188 CA CYS A 15 -7.737 -2.175 -8.526 1.00 0.00 C ATOM 189 C CYS A 15 -8.748 -2.554 -9.604 1.00 0.00 C ATOM 190 O CYS A 15 -9.679 -1.801 -9.888 1.00 0.00 O ATOM 191 CB CYS A 15 -7.686 -3.265 -7.453 1.00 0.00 C ATOM 192 SG CYS A 15 -6.514 -4.611 -7.815 1.00 0.00 S ATOM 0 H CYS A 15 -8.595 -0.957 -7.052 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.755 -2.085 -8.990 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.416 -2.809 -6.500 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.683 -3.689 -7.333 1.00 0.00 H new ATOM 197 N ARG A 16 -8.557 -3.726 -10.201 1.00 0.00 N ATOM 198 CA ARG A 16 -9.451 -4.205 -11.248 1.00 0.00 C ATOM 199 C ARG A 16 -10.410 -5.260 -10.704 1.00 0.00 C ATOM 200 O ARG A 16 -11.626 -5.136 -10.842 1.00 0.00 O ATOM 201 CB ARG A 16 -8.644 -4.784 -12.411 1.00 0.00 C ATOM 202 CG ARG A 16 -9.505 -5.385 -13.510 1.00 0.00 C ATOM 203 CD ARG A 16 -8.658 -6.078 -14.566 1.00 0.00 C ATOM 204 NE ARG A 16 -9.477 -6.754 -15.568 1.00 0.00 N ATOM 205 CZ ARG A 16 -9.010 -7.684 -16.394 1.00 0.00 C ATOM 206 NH1 ARG A 16 -7.736 -8.047 -16.336 1.00 0.00 N ATOM 207 NH2 ARG A 16 -9.818 -8.254 -17.279 1.00 0.00 N ATOM 0 H ARG A 16 -7.791 -4.361 -9.977 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.036 -3.358 -11.607 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.022 -3.997 -12.838 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.970 -5.551 -12.029 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.204 -6.100 -13.076 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.100 -4.601 -13.977 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.018 -5.344 -15.056 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.001 -6.803 -14.085 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.462 -6.498 -15.638 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.112 -7.612 -15.656 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.380 -8.761 -16.971 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.799 -7.978 -17.326 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.458 -8.968 -17.913 1.00 0.00 H new ATOM 221 N GLU A 17 -9.852 -6.297 -10.088 1.00 0.00 N ATOM 222 CA GLU A 17 -10.658 -7.375 -9.525 1.00 0.00 C ATOM 223 C GLU A 17 -11.531 -6.861 -8.383 1.00 0.00 C ATOM 224 O GLU A 17 -12.751 -6.763 -8.516 1.00 0.00 O ATOM 225 CB GLU A 17 -9.758 -8.507 -9.024 1.00 0.00 C ATOM 226 CG GLU A 17 -9.101 -9.301 -10.141 1.00 0.00 C ATOM 227 CD GLU A 17 -10.062 -10.259 -10.818 1.00 0.00 C ATOM 228 OE1 GLU A 17 -11.285 -10.015 -10.757 1.00 0.00 O ATOM 229 OE2 GLU A 17 -9.590 -11.252 -11.410 1.00 0.00 O ATOM 0 H GLU A 17 -8.846 -6.414 -9.966 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.307 -7.759 -10.312 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.983 -8.087 -8.383 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.349 -9.184 -8.407 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.698 -8.612 -10.883 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.259 -9.862 -9.736 1.00 0.00 H new ATOM 236 N CYS A 18 -10.897 -6.536 -7.262 1.00 0.00 N ATOM 237 CA CYS A 18 -11.614 -6.034 -6.096 1.00 0.00 C ATOM 238 C CYS A 18 -12.190 -4.647 -6.367 1.00 0.00 C ATOM 239 O CYS A 18 -13.033 -4.155 -5.616 1.00 0.00 O ATOM 240 CB CYS A 18 -10.684 -5.983 -4.882 1.00 0.00 C ATOM 241 SG CYS A 18 -9.186 -4.977 -5.134 1.00 0.00 S ATOM 0 H CYS A 18 -9.888 -6.611 -7.136 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.438 -6.716 -5.886 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.237 -5.585 -4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.387 -6.999 -4.622 1.00 0.00 H new ATOM 246 N ASP A 19 -11.729 -4.021 -7.445 1.00 0.00 N ATOM 247 CA ASP A 19 -12.198 -2.692 -7.816 1.00 0.00 C ATOM 248 C ASP A 19 -12.102 -1.731 -6.635 1.00 0.00 C ATOM 249 O ASP A 19 -12.833 -0.744 -6.564 1.00 0.00 O ATOM 250 CB ASP A 19 -13.641 -2.759 -8.319 1.00 0.00 C ATOM 251 CG ASP A 19 -14.642 -2.899 -7.188 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.965 -1.874 -6.553 1.00 0.00 O ATOM 253 OD2 ASP A 19 -15.101 -4.033 -6.939 1.00 0.00 O ATOM 0 H ASP A 19 -11.031 -4.413 -8.077 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.559 -2.319 -8.617 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.866 -1.858 -8.890 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.746 -3.603 -9.000 1.00 0.00 H new ATOM 258 N MET A 20 -11.197 -2.029 -5.709 1.00 0.00 N ATOM 259 CA MET A 20 -11.005 -1.192 -4.530 1.00 0.00 C ATOM 260 C MET A 20 -10.128 0.012 -4.856 1.00 0.00 C ATOM 261 O MET A 20 -9.098 -0.119 -5.518 1.00 0.00 O ATOM 262 CB MET A 20 -10.376 -2.005 -3.398 1.00 0.00 C ATOM 263 CG MET A 20 -10.814 -1.558 -2.012 1.00 0.00 C ATOM 264 SD MET A 20 -9.747 -0.276 -1.327 1.00 0.00 S ATOM 265 CE MET A 20 -8.607 -1.264 -0.363 1.00 0.00 C ATOM 0 H MET A 20 -10.585 -2.844 -5.752 1.00 0.00 H new ATOM 0 HA MET A 20 -11.982 -0.831 -4.208 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.633 -3.056 -3.530 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.291 -1.931 -3.468 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.837 -1.186 -2.061 1.00 0.00 H new ATOM 0 HG3 MET A 20 -10.819 -2.418 -1.342 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.722 -0.672 -0.127 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.090 -1.579 0.562 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.313 -2.143 -0.936 1.00 0.00 H new ATOM 275 N CYS A 21 -10.543 1.184 -4.387 1.00 0.00 N ATOM 276 CA CYS A 21 -9.794 2.413 -4.630 1.00 0.00 C ATOM 277 C CYS A 21 -8.713 2.608 -3.573 1.00 0.00 C ATOM 278 O CYS A 21 -8.879 2.214 -2.418 1.00 0.00 O ATOM 279 CB CYS A 21 -10.738 3.616 -4.640 1.00 0.00 C ATOM 280 SG CYS A 21 -9.899 5.214 -4.534 1.00 0.00 S ATOM 0 H CYS A 21 -11.393 1.309 -3.837 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.313 2.330 -5.605 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.333 3.590 -5.553 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.432 3.526 -3.805 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.781 6.169 -4.552 1.00 0.00 H new ATOM 286 N PHE A 22 -7.603 3.219 -3.975 1.00 0.00 N ATOM 287 CA PHE A 22 -6.492 3.464 -3.063 1.00 0.00 C ATOM 288 C PHE A 22 -6.028 4.916 -3.149 1.00 0.00 C ATOM 289 O PHE A 22 -5.692 5.408 -4.226 1.00 0.00 O ATOM 290 CB PHE A 22 -5.327 2.525 -3.380 1.00 0.00 C ATOM 291 CG PHE A 22 -5.643 1.076 -3.144 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.355 0.347 -4.083 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.230 0.443 -1.982 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.647 -0.987 -3.869 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.519 -0.890 -1.763 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.230 -1.606 -2.707 1.00 0.00 C ATOM 0 H PHE A 22 -7.449 3.553 -4.926 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.839 3.271 -2.048 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.035 2.660 -4.422 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.469 2.805 -2.770 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.686 0.827 -4.992 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.676 0.998 -1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.201 -1.545 -4.610 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.189 -1.372 -0.855 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.459 -2.648 -2.536 1.00 0.00 H new ATOM 306 N SER A 23 -6.014 5.595 -2.007 1.00 0.00 N ATOM 307 CA SER A 23 -5.596 6.991 -1.952 1.00 0.00 C ATOM 308 C SER A 23 -4.223 7.172 -2.592 1.00 0.00 C ATOM 309 O SER A 23 -3.990 8.134 -3.324 1.00 0.00 O ATOM 310 CB SER A 23 -5.565 7.480 -0.503 1.00 0.00 C ATOM 311 OG SER A 23 -4.455 6.939 0.193 1.00 0.00 O ATOM 0 H SER A 23 -6.287 5.201 -1.107 1.00 0.00 H new ATOM 0 HA SER A 23 -6.320 7.584 -2.512 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.515 8.569 -0.484 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.489 7.195 0.001 1.00 0.00 H new ATOM 0 HG SER A 23 -4.456 7.268 1.116 1.00 0.00 H new ATOM 317 N GLN A 24 -3.318 6.240 -2.311 1.00 0.00 N ATOM 318 CA GLN A 24 -1.968 6.297 -2.858 1.00 0.00 C ATOM 319 C GLN A 24 -1.844 5.414 -4.095 1.00 0.00 C ATOM 320 O GLN A 24 -2.538 4.405 -4.222 1.00 0.00 O ATOM 321 CB GLN A 24 -0.949 5.863 -1.803 1.00 0.00 C ATOM 322 CG GLN A 24 -0.742 6.887 -0.699 1.00 0.00 C ATOM 323 CD GLN A 24 0.323 6.466 0.295 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.015 6.011 1.397 1.00 0.00 O ATOM 325 NE2 GLN A 24 1.585 6.617 -0.090 1.00 0.00 N ATOM 0 H GLN A 24 -3.495 5.437 -1.708 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.764 7.328 -3.148 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.277 4.923 -1.359 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.006 5.669 -2.291 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.462 7.842 -1.143 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.684 7.044 -0.173 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.795 6.998 -1.013 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.345 6.352 0.537 1.00 0.00 H new ATOM 334 N ALA A 25 -0.957 5.802 -5.006 1.00 0.00 N ATOM 335 CA ALA A 25 -0.742 5.044 -6.233 1.00 0.00 C ATOM 336 C ALA A 25 0.199 3.868 -5.994 1.00 0.00 C ATOM 337 O ALA A 25 -0.081 2.744 -6.410 1.00 0.00 O ATOM 338 CB ALA A 25 -0.190 5.951 -7.323 1.00 0.00 C ATOM 0 H ALA A 25 -0.376 6.636 -4.918 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.703 4.646 -6.558 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.034 5.372 -8.233 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.899 6.755 -7.521 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.759 6.376 -6.996 1.00 0.00 H new ATOM 344 N SER A 26 1.314 4.135 -5.322 1.00 0.00 N ATOM 345 CA SER A 26 2.298 3.099 -5.032 1.00 0.00 C ATOM 346 C SER A 26 1.663 1.947 -4.258 1.00 0.00 C ATOM 347 O SER A 26 1.871 0.778 -4.582 1.00 0.00 O ATOM 348 CB SER A 26 3.464 3.683 -4.233 1.00 0.00 C ATOM 349 OG SER A 26 4.613 2.859 -4.331 1.00 0.00 O ATOM 0 H SER A 26 1.559 5.060 -4.968 1.00 0.00 H new ATOM 0 HA SER A 26 2.673 2.714 -5.980 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.697 4.682 -4.601 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.176 3.788 -3.187 1.00 0.00 H new ATOM 0 HG SER A 26 5.345 3.255 -3.813 1.00 0.00 H new ATOM 355 N SER A 27 0.887 2.288 -3.234 1.00 0.00 N ATOM 356 CA SER A 27 0.223 1.284 -2.411 1.00 0.00 C ATOM 357 C SER A 27 -0.618 0.345 -3.271 1.00 0.00 C ATOM 358 O SER A 27 -0.706 -0.853 -3.000 1.00 0.00 O ATOM 359 CB SER A 27 -0.660 1.958 -1.360 1.00 0.00 C ATOM 360 OG SER A 27 -1.089 1.028 -0.381 1.00 0.00 O ATOM 0 H SER A 27 0.703 3.252 -2.955 1.00 0.00 H new ATOM 0 HA SER A 27 0.992 0.697 -1.908 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.108 2.766 -0.881 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.527 2.408 -1.844 1.00 0.00 H new ATOM 0 HG SER A 27 -1.651 1.484 0.280 1.00 0.00 H new ATOM 366 N LEU A 28 -1.234 0.898 -4.310 1.00 0.00 N ATOM 367 CA LEU A 28 -2.068 0.112 -5.212 1.00 0.00 C ATOM 368 C LEU A 28 -1.237 -0.931 -5.953 1.00 0.00 C ATOM 369 O LEU A 28 -1.626 -2.095 -6.048 1.00 0.00 O ATOM 370 CB LEU A 28 -2.771 1.027 -6.216 1.00 0.00 C ATOM 371 CG LEU A 28 -3.432 0.333 -7.408 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.760 -0.284 -6.998 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.629 1.315 -8.554 1.00 0.00 C ATOM 0 H LEU A 28 -1.172 1.888 -4.549 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.818 -0.406 -4.614 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.533 1.598 -5.685 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.043 1.743 -6.596 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.774 -0.466 -7.749 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.215 -0.773 -7.859 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.592 -1.018 -6.210 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.426 0.497 -6.630 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.100 0.804 -9.394 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.266 2.136 -8.224 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.662 1.709 -8.866 1.00 0.00 H new ATOM 385 N ARG A 29 -0.091 -0.506 -6.473 1.00 0.00 N ATOM 386 CA ARG A 29 0.796 -1.404 -7.203 1.00 0.00 C ATOM 387 C ARG A 29 1.173 -2.610 -6.349 1.00 0.00 C ATOM 388 O ARG A 29 1.055 -3.756 -6.786 1.00 0.00 O ATOM 389 CB ARG A 29 2.060 -0.661 -7.642 1.00 0.00 C ATOM 390 CG ARG A 29 1.868 0.180 -8.893 1.00 0.00 C ATOM 391 CD ARG A 29 3.155 0.283 -9.697 1.00 0.00 C ATOM 392 NE ARG A 29 3.083 1.329 -10.714 1.00 0.00 N ATOM 393 CZ ARG A 29 3.288 2.617 -10.460 1.00 0.00 C ATOM 394 NH1 ARG A 29 3.576 3.015 -9.229 1.00 0.00 N ATOM 395 NH2 ARG A 29 3.204 3.509 -11.439 1.00 0.00 N ATOM 0 H ARG A 29 0.245 0.454 -6.403 1.00 0.00 H new ATOM 0 HA ARG A 29 0.265 -1.759 -8.087 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.393 -0.016 -6.829 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.854 -1.386 -7.820 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.085 -0.259 -9.512 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.531 1.178 -8.614 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.987 0.489 -9.024 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.361 -0.674 -10.176 1.00 0.00 H new ATOM 0 HE ARG A 29 2.863 1.056 -11.672 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.641 2.332 -8.474 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.733 4.004 -9.036 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.982 3.206 -12.387 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.361 4.498 -11.243 1.00 0.00 H new ATOM 409 N LEU A 30 1.627 -2.346 -5.129 1.00 0.00 N ATOM 410 CA LEU A 30 2.022 -3.410 -4.212 1.00 0.00 C ATOM 411 C LEU A 30 0.827 -4.282 -3.843 1.00 0.00 C ATOM 412 O LEU A 30 0.887 -5.509 -3.938 1.00 0.00 O ATOM 413 CB LEU A 30 2.644 -2.815 -2.947 1.00 0.00 C ATOM 414 CG LEU A 30 2.783 -3.765 -1.757 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.911 -4.757 -1.994 1.00 0.00 C ATOM 416 CD2 LEU A 30 3.019 -2.982 -0.474 1.00 0.00 C ATOM 0 H LEU A 30 1.731 -1.404 -4.751 1.00 0.00 H new ATOM 0 HA LEU A 30 2.762 -4.033 -4.715 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.633 -2.432 -3.198 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.041 -1.962 -2.637 1.00 0.00 H new ATOM 0 HG LEU A 30 1.853 -4.323 -1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.995 -5.425 -1.136 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.700 -5.341 -2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.849 -4.217 -2.126 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.115 -3.674 0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.934 -2.397 -0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.177 -2.313 -0.296 1.00 0.00 H new ATOM 428 N HIS A 31 -0.260 -3.642 -3.424 1.00 0.00 N ATOM 429 CA HIS A 31 -1.471 -4.359 -3.043 1.00 0.00 C ATOM 430 C HIS A 31 -1.774 -5.479 -4.034 1.00 0.00 C ATOM 431 O HIS A 31 -1.990 -6.625 -3.643 1.00 0.00 O ATOM 432 CB HIS A 31 -2.656 -3.397 -2.965 1.00 0.00 C ATOM 433 CG HIS A 31 -3.971 -4.038 -3.285 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.767 -4.639 -2.332 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.630 -4.169 -4.460 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.857 -5.114 -2.908 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.799 -4.841 -4.199 1.00 0.00 N ATOM 0 H HIS A 31 -0.327 -2.628 -3.340 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.307 -4.802 -2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.703 -2.972 -1.962 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.487 -2.570 -3.654 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.548 -4.706 -1.338 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.298 -3.812 -5.424 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.659 -5.637 -2.408 1.00 0.00 H new ATOM 445 N GLN A 32 -1.788 -5.137 -5.319 1.00 0.00 N ATOM 446 CA GLN A 32 -2.066 -6.113 -6.365 1.00 0.00 C ATOM 447 C GLN A 32 -1.505 -7.483 -5.995 1.00 0.00 C ATOM 448 O GLN A 32 -2.108 -8.512 -6.294 1.00 0.00 O ATOM 449 CB GLN A 32 -1.472 -5.649 -7.696 1.00 0.00 C ATOM 450 CG GLN A 32 -2.126 -4.392 -8.249 1.00 0.00 C ATOM 451 CD GLN A 32 -1.229 -3.644 -9.215 1.00 0.00 C ATOM 452 OE1 GLN A 32 -0.195 -4.156 -9.643 1.00 0.00 O ATOM 453 NE2 GLN A 32 -1.622 -2.425 -9.564 1.00 0.00 N ATOM 0 H GLN A 32 -1.610 -4.192 -5.660 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.148 -6.199 -6.468 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.406 -5.466 -7.564 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.570 -6.451 -8.427 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.053 -4.662 -8.755 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.394 -3.733 -7.423 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.487 -2.040 -9.185 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.059 -1.874 -10.212 1.00 0.00 H new ATOM 462 N ASN A 33 -0.347 -7.486 -5.344 1.00 0.00 N ATOM 463 CA ASN A 33 0.296 -8.729 -4.934 1.00 0.00 C ATOM 464 C ASN A 33 -0.718 -9.688 -4.317 1.00 0.00 C ATOM 465 O ASN A 33 -0.812 -10.849 -4.715 1.00 0.00 O ATOM 466 CB ASN A 33 1.417 -8.442 -3.933 1.00 0.00 C ATOM 467 CG ASN A 33 2.708 -8.028 -4.613 1.00 0.00 C ATOM 468 OD1 ASN A 33 3.480 -7.176 -3.949 1.00 0.00 O flip ATOM 469 ND2 ASN A 33 3.006 -8.469 -5.723 1.00 0.00 N flip ATOM 0 H ASN A 33 0.166 -6.642 -5.089 1.00 0.00 H new ATOM 0 HA ASN A 33 0.721 -9.198 -5.821 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.099 -7.653 -3.252 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.597 -9.331 -3.328 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.382 -9.122 -6.197 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.877 -8.181 -6.169 1.00 0.00 H new ATOM 476 N VAL A 34 -1.475 -9.194 -3.342 1.00 0.00 N ATOM 477 CA VAL A 34 -2.483 -10.006 -2.671 1.00 0.00 C ATOM 478 C VAL A 34 -3.187 -10.933 -3.656 1.00 0.00 C ATOM 479 O VAL A 34 -3.498 -12.079 -3.332 1.00 0.00 O ATOM 480 CB VAL A 34 -3.535 -9.127 -1.969 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.885 -8.276 -0.889 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.261 -8.254 -2.982 1.00 0.00 C ATOM 0 H VAL A 34 -1.409 -8.236 -2.999 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.962 -10.604 -1.923 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.268 -9.778 -1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.644 -7.662 -0.404 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.415 -8.924 -0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.130 -7.632 -1.339 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.001 -7.639 -2.469 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.542 -7.610 -3.488 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.761 -8.887 -3.715 1.00 0.00 H new ATOM 492 N HIS A 35 -3.434 -10.429 -4.861 1.00 0.00 N ATOM 493 CA HIS A 35 -4.101 -11.213 -5.895 1.00 0.00 C ATOM 494 C HIS A 35 -3.144 -12.233 -6.505 1.00 0.00 C ATOM 495 O HIS A 35 -3.449 -13.424 -6.567 1.00 0.00 O ATOM 496 CB HIS A 35 -4.648 -10.294 -6.988 1.00 0.00 C ATOM 497 CG HIS A 35 -5.676 -9.323 -6.494 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.751 -9.695 -5.716 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.787 -7.985 -6.671 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.480 -8.630 -5.437 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.916 -7.579 -6.004 1.00 0.00 N ATOM 0 H HIS A 35 -3.183 -9.482 -5.145 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.930 -11.749 -5.432 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.821 -9.740 -7.433 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.086 -10.904 -7.778 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.952 -10.645 -5.404 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.113 -7.355 -7.232 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.384 -8.620 -4.846 1.00 0.00 H new ATOM 509 N VAL A 36 -1.987 -11.758 -6.953 1.00 0.00 N ATOM 510 CA VAL A 36 -0.985 -12.629 -7.557 1.00 0.00 C ATOM 511 C VAL A 36 -0.941 -13.983 -6.858 1.00 0.00 C ATOM 512 O VAL A 36 -0.922 -15.028 -7.507 1.00 0.00 O ATOM 513 CB VAL A 36 0.416 -11.992 -7.507 1.00 0.00 C ATOM 514 CG1 VAL A 36 1.460 -12.954 -8.055 1.00 0.00 C ATOM 515 CG2 VAL A 36 0.432 -10.680 -8.277 1.00 0.00 C ATOM 0 H VAL A 36 -1.720 -10.775 -6.909 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.275 -12.770 -8.598 1.00 0.00 H new ATOM 0 HB VAL A 36 0.663 -11.780 -6.467 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.444 -12.487 -8.012 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.465 -13.865 -7.457 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.220 -13.200 -9.089 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.430 -10.243 -8.231 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.164 -10.865 -9.317 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.287 -9.990 -7.835 1.00 0.00 H new ATOM 525 N GLY A 37 -0.926 -13.957 -5.529 1.00 0.00 N ATOM 526 CA GLY A 37 -0.885 -15.189 -4.763 1.00 0.00 C ATOM 527 C GLY A 37 -2.122 -15.382 -3.908 1.00 0.00 C ATOM 528 O GLY A 37 -3.205 -14.915 -4.259 1.00 0.00 O ATOM 0 H GLY A 37 -0.942 -13.105 -4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.783 -16.034 -5.444 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.002 -15.187 -4.124 1.00 0.00 H new ATOM 532 N GLU A 38 -1.961 -16.073 -2.784 1.00 0.00 N ATOM 533 CA GLU A 38 -3.075 -16.329 -1.879 1.00 0.00 C ATOM 534 C GLU A 38 -3.063 -15.348 -0.710 1.00 0.00 C ATOM 535 O GLU A 38 -2.165 -14.513 -0.595 1.00 0.00 O ATOM 536 CB GLU A 38 -3.017 -17.765 -1.355 1.00 0.00 C ATOM 537 CG GLU A 38 -1.839 -18.028 -0.431 1.00 0.00 C ATOM 538 CD GLU A 38 -1.913 -19.388 0.235 1.00 0.00 C ATOM 539 OE1 GLU A 38 -2.565 -20.290 -0.330 1.00 0.00 O ATOM 540 OE2 GLU A 38 -1.318 -19.551 1.321 1.00 0.00 O ATOM 0 H GLU A 38 -1.070 -16.465 -2.479 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.001 -16.191 -2.437 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.942 -17.986 -0.823 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.964 -18.450 -2.201 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.912 -17.956 -1.000 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.803 -17.254 0.335 1.00 0.00 H new ATOM 547 N LYS A 39 -4.066 -15.454 0.155 1.00 0.00 N ATOM 548 CA LYS A 39 -4.171 -14.579 1.316 1.00 0.00 C ATOM 549 C LYS A 39 -3.307 -15.090 2.464 1.00 0.00 C ATOM 550 O LYS A 39 -3.492 -16.198 2.967 1.00 0.00 O ATOM 551 CB LYS A 39 -5.629 -14.473 1.770 1.00 0.00 C ATOM 552 CG LYS A 39 -6.526 -13.759 0.773 1.00 0.00 C ATOM 553 CD LYS A 39 -7.782 -13.221 1.439 1.00 0.00 C ATOM 554 CE LYS A 39 -8.899 -14.254 1.438 1.00 0.00 C ATOM 555 NZ LYS A 39 -8.699 -15.287 2.491 1.00 0.00 N ATOM 0 H LYS A 39 -4.818 -16.138 0.074 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.813 -13.591 1.027 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.020 -15.475 1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.667 -13.945 2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.977 -12.938 0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -6.803 -14.446 -0.026 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.555 -12.930 2.465 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.115 -12.323 0.919 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.855 -13.755 1.595 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.948 -14.735 0.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.621 -15.675 2.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.102 -16.052 2.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.234 -14.856 3.316 1.00 0.00 H new ATOM 569 N PRO A 40 -2.339 -14.264 2.890 1.00 0.00 N ATOM 570 CA PRO A 40 -1.428 -14.611 3.985 1.00 0.00 C ATOM 571 C PRO A 40 -2.132 -14.643 5.337 1.00 0.00 C ATOM 572 O PRO A 40 -3.348 -14.466 5.419 1.00 0.00 O ATOM 573 CB PRO A 40 -0.388 -13.489 3.950 1.00 0.00 C ATOM 574 CG PRO A 40 -1.096 -12.336 3.326 1.00 0.00 C ATOM 575 CD PRO A 40 -2.061 -12.929 2.337 1.00 0.00 C ATOM 0 HA PRO A 40 -1.004 -15.608 3.862 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.037 -13.243 4.952 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.487 -13.778 3.368 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.621 -11.747 4.078 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.392 -11.667 2.831 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.969 -12.332 2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.627 -12.990 1.339 1.00 0.00 H new ATOM 583 N SER A 41 -1.361 -14.871 6.396 1.00 0.00 N ATOM 584 CA SER A 41 -1.912 -14.929 7.744 1.00 0.00 C ATOM 585 C SER A 41 -1.823 -13.568 8.427 1.00 0.00 C ATOM 586 O SER A 41 -1.717 -13.480 9.650 1.00 0.00 O ATOM 587 CB SER A 41 -1.172 -15.979 8.575 1.00 0.00 C ATOM 588 OG SER A 41 -1.707 -17.273 8.356 1.00 0.00 O ATOM 0 H SER A 41 -0.353 -15.018 6.346 1.00 0.00 H new ATOM 0 HA SER A 41 -2.963 -15.210 7.669 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.113 -15.971 8.317 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.244 -15.727 9.633 1.00 0.00 H new ATOM 0 HG SER A 41 -1.216 -17.926 8.897 1.00 0.00 H new ATOM 594 N GLY A 42 -1.866 -12.507 7.627 1.00 0.00 N ATOM 595 CA GLY A 42 -1.788 -11.164 8.171 1.00 0.00 C ATOM 596 C GLY A 42 -3.102 -10.705 8.772 1.00 0.00 C ATOM 597 O GLY A 42 -3.287 -10.710 9.989 1.00 0.00 O ATOM 0 H GLY A 42 -1.953 -12.554 6.612 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.011 -11.129 8.935 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.491 -10.472 7.382 1.00 0.00 H new ATOM 601 N PRO A 43 -4.042 -10.296 7.908 1.00 0.00 N ATOM 602 CA PRO A 43 -5.361 -9.823 8.338 1.00 0.00 C ATOM 603 C PRO A 43 -6.226 -10.947 8.897 1.00 0.00 C ATOM 604 O PRO A 43 -6.475 -11.946 8.222 1.00 0.00 O ATOM 605 CB PRO A 43 -5.975 -9.265 7.052 1.00 0.00 C ATOM 606 CG PRO A 43 -5.288 -10.001 5.954 1.00 0.00 C ATOM 607 CD PRO A 43 -3.890 -10.263 6.443 1.00 0.00 C ATOM 0 HA PRO A 43 -5.289 -9.092 9.144 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.052 -9.428 7.024 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.813 -8.190 6.970 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.804 -10.934 5.727 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.277 -9.412 5.037 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.500 -11.205 6.058 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.201 -9.480 6.128 1.00 0.00 H new ATOM 615 N SER A 44 -6.682 -10.778 10.134 1.00 0.00 N ATOM 616 CA SER A 44 -7.517 -11.781 10.785 1.00 0.00 C ATOM 617 C SER A 44 -8.803 -12.012 9.998 1.00 0.00 C ATOM 618 O SER A 44 -9.358 -11.084 9.409 1.00 0.00 O ATOM 619 CB SER A 44 -7.852 -11.347 12.214 1.00 0.00 C ATOM 620 OG SER A 44 -6.676 -11.040 12.943 1.00 0.00 O ATOM 0 H SER A 44 -6.487 -9.956 10.706 1.00 0.00 H new ATOM 0 HA SER A 44 -6.959 -12.716 10.818 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.506 -10.475 12.189 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.400 -12.142 12.720 1.00 0.00 H new ATOM 0 HG SER A 44 -6.917 -10.764 13.852 1.00 0.00 H new ATOM 626 N SER A 45 -9.270 -13.256 9.991 1.00 0.00 N ATOM 627 CA SER A 45 -10.488 -13.612 9.273 1.00 0.00 C ATOM 628 C SER A 45 -11.649 -12.717 9.697 1.00 0.00 C ATOM 629 O SER A 45 -11.647 -12.154 10.791 1.00 0.00 O ATOM 630 CB SER A 45 -10.842 -15.079 9.523 1.00 0.00 C ATOM 631 OG SER A 45 -12.049 -15.431 8.867 1.00 0.00 O ATOM 0 H SER A 45 -8.823 -14.035 10.475 1.00 0.00 H new ATOM 0 HA SER A 45 -10.309 -13.466 8.208 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.032 -15.717 9.169 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.942 -15.255 10.594 1.00 0.00 H new ATOM 0 HG SER A 45 -12.253 -16.374 9.041 1.00 0.00 H new ATOM 637 N GLY A 46 -12.641 -12.592 8.820 1.00 0.00 N ATOM 638 CA GLY A 46 -13.796 -11.765 9.120 1.00 0.00 C ATOM 639 C GLY A 46 -14.973 -12.061 8.213 1.00 0.00 C ATOM 640 O GLY A 46 -15.980 -12.581 8.689 1.00 0.00 O ATOM 0 H GLY A 46 -12.665 -13.048 7.908 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.092 -11.923 10.157 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.522 -10.715 9.023 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 200 -6.981 -5.553 -5.714 1.00 0.00 ZN