USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 281 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 30 HIS HE2 : A 30 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 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 -54:sc= 0.00977 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -179:sc= -2.44 (180deg=-2.45) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.0067 X(o=-0.0067,f=0) USER MOD Single : A 26 HIS : no HD1:sc= -2.52! X(o=-2.5!,f=-2) USER MOD Single : A 35 THR OG1 : rot -50:sc= 0.561 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 23:sc= 1.05 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.164 13.633 -21.809 1.00 0.00 N ATOM 2 CA GLY A 1 -9.414 13.344 -20.600 1.00 0.00 C ATOM 3 C GLY A 1 -8.188 12.494 -20.868 1.00 0.00 C ATOM 4 O GLY A 1 -8.236 11.269 -20.753 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.992 14.216 -21.573 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.558 14.148 -22.479 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.480 12.742 -22.242 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.108 14.280 -20.133 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.061 12.830 -19.889 1.00 0.00 H new ATOM 8 N SER A 2 -7.086 13.144 -21.228 1.00 0.00 N ATOM 9 CA SER A 2 -5.843 12.439 -21.519 1.00 0.00 C ATOM 10 C SER A 2 -4.707 12.956 -20.641 1.00 0.00 C ATOM 11 O SER A 2 -3.585 13.151 -21.110 1.00 0.00 O ATOM 12 CB SER A 2 -5.475 12.598 -22.995 1.00 0.00 C ATOM 13 OG SER A 2 -4.581 11.580 -23.411 1.00 0.00 O ATOM 0 H SER A 2 -7.029 14.158 -21.325 1.00 0.00 H new ATOM 0 HA SER A 2 -5.994 11.382 -21.302 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.378 12.564 -23.604 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.019 13.575 -23.156 1.00 0.00 H new ATOM 0 HG SER A 2 -3.805 11.562 -22.813 1.00 0.00 H new ATOM 19 N SER A 3 -5.007 13.176 -19.365 1.00 0.00 N ATOM 20 CA SER A 3 -4.013 13.674 -18.422 1.00 0.00 C ATOM 21 C SER A 3 -3.839 12.708 -17.254 1.00 0.00 C ATOM 22 O SER A 3 -4.597 11.749 -17.110 1.00 0.00 O ATOM 23 CB SER A 3 -4.420 15.054 -17.900 1.00 0.00 C ATOM 24 OG SER A 3 -3.283 15.823 -17.551 1.00 0.00 O ATOM 0 H SER A 3 -5.930 13.017 -18.961 1.00 0.00 H new ATOM 0 HA SER A 3 -3.061 13.757 -18.947 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.998 15.578 -18.661 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.067 14.941 -17.030 1.00 0.00 H new ATOM 0 HG SER A 3 -3.570 16.700 -17.222 1.00 0.00 H new ATOM 30 N GLY A 4 -2.835 12.967 -16.423 1.00 0.00 N ATOM 31 CA GLY A 4 -2.579 12.112 -15.278 1.00 0.00 C ATOM 32 C GLY A 4 -1.440 12.621 -14.417 1.00 0.00 C ATOM 33 O GLY A 4 -1.396 13.801 -14.068 1.00 0.00 O ATOM 0 H GLY A 4 -2.194 13.754 -16.522 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.483 12.040 -14.673 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.346 11.105 -15.625 1.00 0.00 H new ATOM 37 N SER A 5 -0.516 11.730 -14.073 1.00 0.00 N ATOM 38 CA SER A 5 0.625 12.095 -13.242 1.00 0.00 C ATOM 39 C SER A 5 1.927 11.586 -13.854 1.00 0.00 C ATOM 40 O SER A 5 1.917 10.736 -14.745 1.00 0.00 O ATOM 41 CB SER A 5 0.457 11.529 -11.830 1.00 0.00 C ATOM 42 OG SER A 5 -0.254 12.431 -11.001 1.00 0.00 O ATOM 0 H SER A 5 -0.535 10.750 -14.357 1.00 0.00 H new ATOM 0 HA SER A 5 0.670 13.183 -13.187 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.073 10.578 -11.877 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.437 11.327 -11.397 1.00 0.00 H new ATOM 0 HG SER A 5 -0.350 12.046 -10.105 1.00 0.00 H new ATOM 48 N SER A 6 3.047 12.113 -13.370 1.00 0.00 N ATOM 49 CA SER A 6 4.358 11.716 -13.871 1.00 0.00 C ATOM 50 C SER A 6 5.356 11.571 -12.726 1.00 0.00 C ATOM 51 O SER A 6 5.683 12.543 -12.046 1.00 0.00 O ATOM 52 CB SER A 6 4.871 12.740 -14.884 1.00 0.00 C ATOM 53 OG SER A 6 4.382 12.462 -16.184 1.00 0.00 O ATOM 0 H SER A 6 3.073 12.816 -12.631 1.00 0.00 H new ATOM 0 HA SER A 6 4.254 10.749 -14.364 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.562 13.741 -14.582 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.961 12.732 -14.893 1.00 0.00 H new ATOM 0 HG SER A 6 4.723 13.132 -16.812 1.00 0.00 H new ATOM 59 N GLY A 7 5.837 10.349 -12.519 1.00 0.00 N ATOM 60 CA GLY A 7 6.792 10.097 -11.457 1.00 0.00 C ATOM 61 C GLY A 7 7.394 8.708 -11.535 1.00 0.00 C ATOM 62 O GLY A 7 8.165 8.408 -12.446 1.00 0.00 O ATOM 0 H GLY A 7 5.582 9.529 -13.069 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.590 10.838 -11.507 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.300 10.222 -10.493 1.00 0.00 H new ATOM 66 N GLY A 8 7.043 7.858 -10.575 1.00 0.00 N ATOM 67 CA GLY A 8 7.565 6.504 -10.556 1.00 0.00 C ATOM 68 C GLY A 8 8.312 6.188 -9.276 1.00 0.00 C ATOM 69 O GLY A 8 9.379 5.576 -9.307 1.00 0.00 O ATOM 0 H GLY A 8 6.407 8.083 -9.810 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.742 5.799 -10.676 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.232 6.363 -11.406 1.00 0.00 H new ATOM 73 N GLU A 9 7.751 6.607 -8.146 1.00 0.00 N ATOM 74 CA GLU A 9 8.374 6.367 -6.849 1.00 0.00 C ATOM 75 C GLU A 9 7.317 6.143 -5.771 1.00 0.00 C ATOM 76 O GLU A 9 6.478 7.009 -5.518 1.00 0.00 O ATOM 77 CB GLU A 9 9.270 7.545 -6.463 1.00 0.00 C ATOM 78 CG GLU A 9 8.638 8.902 -6.723 1.00 0.00 C ATOM 79 CD GLU A 9 9.393 10.036 -6.057 1.00 0.00 C ATOM 80 OE1 GLU A 9 9.708 9.914 -4.854 1.00 0.00 O ATOM 81 OE2 GLU A 9 9.671 11.045 -6.738 1.00 0.00 O ATOM 0 H GLU A 9 6.867 7.114 -8.102 1.00 0.00 H new ATOM 0 HA GLU A 9 8.984 5.467 -6.928 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.522 7.468 -5.405 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.205 7.477 -7.019 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.598 9.080 -7.798 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.609 8.894 -6.362 1.00 0.00 H new ATOM 88 N LYS A 10 7.363 4.975 -5.140 1.00 0.00 N ATOM 89 CA LYS A 10 6.411 4.635 -4.089 1.00 0.00 C ATOM 90 C LYS A 10 6.950 3.511 -3.210 1.00 0.00 C ATOM 91 O LYS A 10 7.023 2.352 -3.617 1.00 0.00 O ATOM 92 CB LYS A 10 5.071 4.220 -4.700 1.00 0.00 C ATOM 93 CG LYS A 10 4.484 5.258 -5.641 1.00 0.00 C ATOM 94 CD LYS A 10 3.073 4.891 -6.066 1.00 0.00 C ATOM 95 CE LYS A 10 2.260 6.125 -6.426 1.00 0.00 C ATOM 96 NZ LYS A 10 2.687 6.711 -7.727 1.00 0.00 N ATOM 0 H LYS A 10 8.050 4.247 -5.338 1.00 0.00 H new ATOM 0 HA LYS A 10 6.262 5.519 -3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.203 3.284 -5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.360 4.026 -3.897 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.476 6.231 -5.151 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.118 5.351 -6.523 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.113 4.218 -6.923 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.578 4.351 -5.259 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.203 5.862 -6.476 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.366 6.872 -5.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.109 7.550 -7.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.689 6.986 -7.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.562 6.007 -8.482 1.00 0.00 H new ATOM 110 N PRO A 11 7.337 3.860 -1.973 1.00 0.00 N ATOM 111 CA PRO A 11 7.874 2.894 -1.010 1.00 0.00 C ATOM 112 C PRO A 11 6.811 1.922 -0.510 1.00 0.00 C ATOM 113 O PRO A 11 7.079 0.734 -0.328 1.00 0.00 O ATOM 114 CB PRO A 11 8.373 3.777 0.136 1.00 0.00 C ATOM 115 CG PRO A 11 7.554 5.018 0.044 1.00 0.00 C ATOM 116 CD PRO A 11 7.278 5.223 -1.420 1.00 0.00 C ATOM 0 HA PRO A 11 8.648 2.266 -1.451 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.241 3.286 1.100 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.436 3.996 0.033 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.626 4.916 0.606 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.088 5.870 0.464 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.303 5.681 -1.585 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.019 5.876 -1.881 1.00 0.00 H new ATOM 124 N TYR A 12 5.605 2.433 -0.289 1.00 0.00 N ATOM 125 CA TYR A 12 4.502 1.610 0.192 1.00 0.00 C ATOM 126 C TYR A 12 3.814 0.892 -0.964 1.00 0.00 C ATOM 127 O TYR A 12 3.477 1.502 -1.979 1.00 0.00 O ATOM 128 CB TYR A 12 3.489 2.470 0.949 1.00 0.00 C ATOM 129 CG TYR A 12 4.111 3.343 2.015 1.00 0.00 C ATOM 130 CD1 TYR A 12 4.314 2.862 3.303 1.00 0.00 C ATOM 131 CD2 TYR A 12 4.497 4.648 1.735 1.00 0.00 C ATOM 132 CE1 TYR A 12 4.882 3.656 4.281 1.00 0.00 C ATOM 133 CE2 TYR A 12 5.067 5.449 2.706 1.00 0.00 C ATOM 134 CZ TYR A 12 5.257 4.948 3.977 1.00 0.00 C ATOM 135 OH TYR A 12 5.823 5.743 4.947 1.00 0.00 O ATOM 0 H TYR A 12 5.366 3.414 -0.435 1.00 0.00 H new ATOM 0 HA TYR A 12 4.910 0.860 0.870 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.959 3.103 0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.747 1.819 1.412 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.023 1.850 3.544 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.349 5.043 0.741 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.031 3.267 5.277 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.362 6.461 2.471 1.00 0.00 H new ATOM 0 HH TYR A 12 6.030 6.623 4.569 1.00 0.00 H new ATOM 145 N LYS A 13 3.606 -0.411 -0.803 1.00 0.00 N ATOM 146 CA LYS A 13 2.956 -1.215 -1.830 1.00 0.00 C ATOM 147 C LYS A 13 1.883 -2.112 -1.221 1.00 0.00 C ATOM 148 O LYS A 13 2.090 -2.719 -0.171 1.00 0.00 O ATOM 149 CB LYS A 13 3.990 -2.069 -2.569 1.00 0.00 C ATOM 150 CG LYS A 13 3.374 -3.121 -3.475 1.00 0.00 C ATOM 151 CD LYS A 13 4.298 -4.315 -3.651 1.00 0.00 C ATOM 152 CE LYS A 13 3.517 -5.588 -3.936 1.00 0.00 C ATOM 153 NZ LYS A 13 3.158 -6.310 -2.684 1.00 0.00 N ATOM 0 H LYS A 13 3.879 -0.932 0.030 1.00 0.00 H new ATOM 0 HA LYS A 13 2.479 -0.538 -2.539 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.628 -1.417 -3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.631 -2.561 -1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.424 -3.453 -3.055 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.156 -2.682 -4.448 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.992 -4.122 -4.469 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.897 -4.449 -2.750 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.609 -5.342 -4.486 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.110 -6.242 -4.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.641 -7.181 -2.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.024 -6.553 -2.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.557 -5.701 -2.092 1.00 0.00 H new ATOM 167 N CYS A 14 0.736 -2.192 -1.889 1.00 0.00 N ATOM 168 CA CYS A 14 -0.369 -3.015 -1.414 1.00 0.00 C ATOM 169 C CYS A 14 -0.186 -4.469 -1.838 1.00 0.00 C ATOM 170 O CYS A 14 -0.244 -4.792 -3.024 1.00 0.00 O ATOM 171 CB CYS A 14 -1.698 -2.480 -1.952 1.00 0.00 C ATOM 172 SG CYS A 14 -3.104 -3.616 -1.726 1.00 0.00 S ATOM 0 H CYS A 14 0.549 -1.697 -2.761 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.380 -2.971 -0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.924 -1.536 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.587 -2.264 -3.015 1.00 0.00 H new ATOM 177 N GLU A 15 0.036 -5.342 -0.860 1.00 0.00 N ATOM 178 CA GLU A 15 0.229 -6.761 -1.132 1.00 0.00 C ATOM 179 C GLU A 15 -1.101 -7.440 -1.446 1.00 0.00 C ATOM 180 O GLU A 15 -1.145 -8.453 -2.146 1.00 0.00 O ATOM 181 CB GLU A 15 0.894 -7.447 0.063 1.00 0.00 C ATOM 182 CG GLU A 15 2.211 -6.811 0.474 1.00 0.00 C ATOM 183 CD GLU A 15 3.038 -7.710 1.371 1.00 0.00 C ATOM 184 OE1 GLU A 15 2.450 -8.592 2.032 1.00 0.00 O ATOM 185 OE2 GLU A 15 4.274 -7.533 1.414 1.00 0.00 O ATOM 0 H GLU A 15 0.087 -5.091 0.127 1.00 0.00 H new ATOM 0 HA GLU A 15 0.879 -6.853 -2.002 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.209 -7.425 0.911 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.067 -8.495 -0.180 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.786 -6.567 -0.419 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.011 -5.873 0.991 1.00 0.00 H new ATOM 192 N THR A 16 -2.186 -6.876 -0.924 1.00 0.00 N ATOM 193 CA THR A 16 -3.517 -7.426 -1.146 1.00 0.00 C ATOM 194 C THR A 16 -3.837 -7.506 -2.635 1.00 0.00 C ATOM 195 O THR A 16 -4.472 -8.456 -3.093 1.00 0.00 O ATOM 196 CB THR A 16 -4.598 -6.582 -0.445 1.00 0.00 C ATOM 197 OG1 THR A 16 -4.485 -6.723 0.975 1.00 0.00 O ATOM 198 CG2 THR A 16 -5.989 -7.005 -0.893 1.00 0.00 C ATOM 0 H THR A 16 -2.168 -6.037 -0.344 1.00 0.00 H new ATOM 0 HA THR A 16 -3.519 -8.430 -0.722 1.00 0.00 H new ATOM 0 HB THR A 16 -4.447 -5.538 -0.719 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.175 -6.182 1.413 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.736 -6.395 -0.385 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.081 -6.869 -1.971 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.148 -8.055 -0.645 1.00 0.00 H new ATOM 206 N CYS A 17 -3.392 -6.504 -3.386 1.00 0.00 N ATOM 207 CA CYS A 17 -3.631 -6.461 -4.823 1.00 0.00 C ATOM 208 C CYS A 17 -2.338 -6.174 -5.581 1.00 0.00 C ATOM 209 O CYS A 17 -2.077 -6.760 -6.631 1.00 0.00 O ATOM 210 CB CYS A 17 -4.677 -5.396 -5.156 1.00 0.00 C ATOM 211 SG CYS A 17 -4.099 -3.685 -4.916 1.00 0.00 S ATOM 0 H CYS A 17 -2.864 -5.711 -3.023 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.005 -7.437 -5.133 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.989 -5.521 -6.193 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.558 -5.561 -4.536 1.00 0.00 H new ATOM 216 N GLY A 18 -1.530 -5.267 -5.039 1.00 0.00 N ATOM 217 CA GLY A 18 -0.274 -4.917 -5.677 1.00 0.00 C ATOM 218 C GLY A 18 -0.165 -3.434 -5.970 1.00 0.00 C ATOM 219 O GLY A 18 0.689 -3.008 -6.746 1.00 0.00 O ATOM 0 H GLY A 18 -1.723 -4.769 -4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.553 -5.219 -5.034 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.175 -5.476 -6.607 1.00 0.00 H new ATOM 223 N ALA A 19 -1.035 -2.644 -5.348 1.00 0.00 N ATOM 224 CA ALA A 19 -1.033 -1.200 -5.545 1.00 0.00 C ATOM 225 C ALA A 19 0.216 -0.566 -4.943 1.00 0.00 C ATOM 226 O ALA A 19 1.071 -1.258 -4.391 1.00 0.00 O ATOM 227 CB ALA A 19 -2.285 -0.583 -4.940 1.00 0.00 C ATOM 0 H ALA A 19 -1.750 -2.981 -4.703 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.027 -1.004 -6.617 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.270 0.496 -5.095 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.167 -1.006 -5.420 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.316 -0.796 -3.871 1.00 0.00 H new ATOM 233 N ARG A 20 0.315 0.755 -5.054 1.00 0.00 N ATOM 234 CA ARG A 20 1.461 1.482 -4.522 1.00 0.00 C ATOM 235 C ARG A 20 1.071 2.907 -4.139 1.00 0.00 C ATOM 236 O ARG A 20 0.079 3.444 -4.633 1.00 0.00 O ATOM 237 CB ARG A 20 2.595 1.511 -5.548 1.00 0.00 C ATOM 238 CG ARG A 20 3.368 0.205 -5.638 1.00 0.00 C ATOM 239 CD ARG A 20 4.310 0.197 -6.832 1.00 0.00 C ATOM 240 NE ARG A 20 3.592 0.340 -8.096 1.00 0.00 N ATOM 241 CZ ARG A 20 2.932 -0.652 -8.684 1.00 0.00 C ATOM 242 NH1 ARG A 20 2.899 -1.853 -8.124 1.00 0.00 N ATOM 243 NH2 ARG A 20 2.304 -0.443 -9.833 1.00 0.00 N ATOM 0 H ARG A 20 -0.384 1.343 -5.507 1.00 0.00 H new ATOM 0 HA ARG A 20 1.804 0.964 -3.626 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.181 1.747 -6.528 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.285 2.315 -5.292 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.939 0.055 -4.722 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.669 -0.628 -5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.031 1.008 -6.731 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.877 -0.734 -6.840 1.00 0.00 H new ATOM 0 HE ARG A 20 3.598 1.252 -8.553 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.381 -2.017 -7.240 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.392 -2.613 -8.577 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.327 0.480 -10.266 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.798 -1.205 -10.283 1.00 0.00 H new ATOM 257 N PHE A 21 1.857 3.514 -3.256 1.00 0.00 N ATOM 258 CA PHE A 21 1.593 4.875 -2.806 1.00 0.00 C ATOM 259 C PHE A 21 2.861 5.521 -2.255 1.00 0.00 C ATOM 260 O PHE A 21 3.809 4.833 -1.879 1.00 0.00 O ATOM 261 CB PHE A 21 0.499 4.878 -1.736 1.00 0.00 C ATOM 262 CG PHE A 21 -0.676 4.008 -2.077 1.00 0.00 C ATOM 263 CD1 PHE A 21 -0.571 2.627 -2.024 1.00 0.00 C ATOM 264 CD2 PHE A 21 -1.886 4.570 -2.451 1.00 0.00 C ATOM 265 CE1 PHE A 21 -1.650 1.824 -2.339 1.00 0.00 C ATOM 266 CE2 PHE A 21 -2.969 3.771 -2.766 1.00 0.00 C ATOM 267 CZ PHE A 21 -2.852 2.396 -2.709 1.00 0.00 C ATOM 0 H PHE A 21 2.682 3.084 -2.838 1.00 0.00 H new ATOM 0 HA PHE A 21 1.254 5.455 -3.664 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.926 4.544 -0.790 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.152 5.900 -1.585 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.365 2.174 -1.733 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.984 5.645 -2.497 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.554 0.749 -2.296 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.906 4.222 -3.057 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.697 1.770 -2.953 1.00 0.00 H new ATOM 277 N VAL A 22 2.870 6.850 -2.212 1.00 0.00 N ATOM 278 CA VAL A 22 4.020 7.591 -1.708 1.00 0.00 C ATOM 279 C VAL A 22 4.040 7.603 -0.183 1.00 0.00 C ATOM 280 O VAL A 22 5.103 7.527 0.433 1.00 0.00 O ATOM 281 CB VAL A 22 4.023 9.042 -2.222 1.00 0.00 C ATOM 282 CG1 VAL A 22 2.622 9.633 -2.160 1.00 0.00 C ATOM 283 CG2 VAL A 22 5.002 9.889 -1.423 1.00 0.00 C ATOM 0 H VAL A 22 2.094 7.435 -2.520 1.00 0.00 H new ATOM 0 HA VAL A 22 4.911 7.082 -2.077 1.00 0.00 H new ATOM 0 HB VAL A 22 4.346 9.039 -3.263 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.643 10.659 -2.527 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.949 9.040 -2.779 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.269 9.624 -1.129 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.991 10.912 -1.800 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.712 9.887 -0.372 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.006 9.476 -1.523 1.00 0.00 H new ATOM 293 N GLN A 23 2.859 7.698 0.418 1.00 0.00 N ATOM 294 CA GLN A 23 2.741 7.720 1.871 1.00 0.00 C ATOM 295 C GLN A 23 1.853 6.581 2.363 1.00 0.00 C ATOM 296 O GLN A 23 0.873 6.219 1.712 1.00 0.00 O ATOM 297 CB GLN A 23 2.174 9.062 2.337 1.00 0.00 C ATOM 298 CG GLN A 23 3.236 10.129 2.550 1.00 0.00 C ATOM 299 CD GLN A 23 3.786 10.131 3.963 1.00 0.00 C ATOM 300 OE1 GLN A 23 3.315 10.874 4.824 1.00 0.00 O ATOM 301 NE2 GLN A 23 4.790 9.297 4.208 1.00 0.00 N ATOM 0 H GLN A 23 1.970 7.761 -0.078 1.00 0.00 H new ATOM 0 HA GLN A 23 3.737 7.588 2.293 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.455 9.419 1.600 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.628 8.913 3.269 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.053 9.969 1.846 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.812 11.108 2.328 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.149 8.699 3.464 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.202 9.255 5.140 1.00 0.00 H new ATOM 310 N VAL A 24 2.203 6.020 3.516 1.00 0.00 N ATOM 311 CA VAL A 24 1.438 4.923 4.096 1.00 0.00 C ATOM 312 C VAL A 24 -0.019 5.320 4.306 1.00 0.00 C ATOM 313 O VAL A 24 -0.931 4.543 4.026 1.00 0.00 O ATOM 314 CB VAL A 24 2.035 4.472 5.442 1.00 0.00 C ATOM 315 CG1 VAL A 24 1.425 5.263 6.589 1.00 0.00 C ATOM 316 CG2 VAL A 24 1.827 2.978 5.643 1.00 0.00 C ATOM 0 H VAL A 24 3.012 6.307 4.067 1.00 0.00 H new ATOM 0 HA VAL A 24 1.488 4.094 3.390 1.00 0.00 H new ATOM 0 HB VAL A 24 3.107 4.668 5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.859 4.930 7.532 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.631 6.324 6.449 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.347 5.102 6.609 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.255 2.676 6.599 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.760 2.755 5.637 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.317 2.431 4.838 1.00 0.00 H new ATOM 326 N ALA A 25 -0.230 6.535 4.802 1.00 0.00 N ATOM 327 CA ALA A 25 -1.576 7.037 5.047 1.00 0.00 C ATOM 328 C ALA A 25 -2.486 6.775 3.852 1.00 0.00 C ATOM 329 O ALA A 25 -3.701 6.641 4.002 1.00 0.00 O ATOM 330 CB ALA A 25 -1.535 8.524 5.366 1.00 0.00 C ATOM 0 H ALA A 25 0.514 7.190 5.042 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.985 6.504 5.905 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.547 8.885 5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.927 8.689 6.255 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.102 9.065 4.525 1.00 0.00 H new ATOM 336 N HIS A 26 -1.891 6.704 2.666 1.00 0.00 N ATOM 337 CA HIS A 26 -2.649 6.458 1.444 1.00 0.00 C ATOM 338 C HIS A 26 -2.874 4.964 1.235 1.00 0.00 C ATOM 339 O HIS A 26 -4.001 4.520 1.011 1.00 0.00 O ATOM 340 CB HIS A 26 -1.919 7.050 0.238 1.00 0.00 C ATOM 341 CG HIS A 26 -1.401 8.436 0.472 1.00 0.00 C ATOM 342 ND1 HIS A 26 -0.749 9.169 -0.497 1.00 0.00 N ATOM 343 CD2 HIS A 26 -1.444 9.223 1.572 1.00 0.00 C ATOM 344 CE1 HIS A 26 -0.411 10.346 -0.002 1.00 0.00 C ATOM 345 NE2 HIS A 26 -0.822 10.404 1.252 1.00 0.00 N ATOM 0 H HIS A 26 -0.887 6.813 2.525 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.620 6.942 1.545 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.086 6.399 -0.027 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.597 7.064 -0.616 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.886 8.969 2.524 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.112 11.128 -0.532 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.697 11.198 1.881 1.00 0.00 H new ATOM 353 N LEU A 27 -1.794 4.193 1.309 1.00 0.00 N ATOM 354 CA LEU A 27 -1.873 2.747 1.127 1.00 0.00 C ATOM 355 C LEU A 27 -2.755 2.111 2.196 1.00 0.00 C ATOM 356 O LEU A 27 -3.710 1.399 1.884 1.00 0.00 O ATOM 357 CB LEU A 27 -0.474 2.131 1.172 1.00 0.00 C ATOM 358 CG LEU A 27 -0.412 0.622 1.411 1.00 0.00 C ATOM 359 CD1 LEU A 27 -1.157 -0.123 0.315 1.00 0.00 C ATOM 360 CD2 LEU A 27 1.034 0.153 1.490 1.00 0.00 C ATOM 0 H LEU A 27 -0.854 4.544 1.494 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.318 2.552 0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.028 2.350 0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.094 2.627 1.959 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.896 0.404 2.363 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.102 -1.195 0.502 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.201 0.191 0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.703 0.101 -0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.059 -0.923 1.660 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.543 0.384 0.554 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.537 0.662 2.312 1.00 0.00 H new ATOM 372 N ARG A 28 -2.431 2.375 3.458 1.00 0.00 N ATOM 373 CA ARG A 28 -3.195 1.829 4.573 1.00 0.00 C ATOM 374 C ARG A 28 -4.661 2.243 4.483 1.00 0.00 C ATOM 375 O ARG A 28 -5.531 1.618 5.088 1.00 0.00 O ATOM 376 CB ARG A 28 -2.602 2.299 5.903 1.00 0.00 C ATOM 377 CG ARG A 28 -2.949 3.737 6.251 1.00 0.00 C ATOM 378 CD ARG A 28 -2.237 4.192 7.515 1.00 0.00 C ATOM 379 NE ARG A 28 -2.754 3.521 8.706 1.00 0.00 N ATOM 380 CZ ARG A 28 -2.105 3.477 9.864 1.00 0.00 C ATOM 381 NH1 ARG A 28 -0.922 4.063 9.988 1.00 0.00 N ATOM 382 NH2 ARG A 28 -2.641 2.847 10.902 1.00 0.00 N ATOM 0 H ARG A 28 -1.645 2.964 3.733 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.139 0.742 4.521 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.957 1.646 6.700 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.518 2.195 5.864 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.674 4.389 5.422 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.027 3.830 6.386 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.169 3.993 7.421 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.352 5.270 7.628 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.663 3.062 8.645 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.508 4.549 9.193 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.426 4.027 10.879 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.552 2.396 10.810 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.142 2.813 11.791 1.00 0.00 H new ATOM 396 N ALA A 29 -4.925 3.302 3.724 1.00 0.00 N ATOM 397 CA ALA A 29 -6.285 3.798 3.553 1.00 0.00 C ATOM 398 C ALA A 29 -6.946 3.178 2.327 1.00 0.00 C ATOM 399 O ALA A 29 -8.160 3.282 2.144 1.00 0.00 O ATOM 400 CB ALA A 29 -6.282 5.316 3.442 1.00 0.00 C ATOM 0 H ALA A 29 -4.215 3.832 3.218 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.864 3.509 4.430 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.304 5.674 3.315 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.857 5.746 4.349 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.683 5.617 2.583 1.00 0.00 H new ATOM 406 N HIS A 30 -6.141 2.532 1.489 1.00 0.00 N ATOM 407 CA HIS A 30 -6.649 1.894 0.280 1.00 0.00 C ATOM 408 C HIS A 30 -6.838 0.395 0.494 1.00 0.00 C ATOM 409 O HIS A 30 -7.754 -0.211 -0.061 1.00 0.00 O ATOM 410 CB HIS A 30 -5.695 2.138 -0.890 1.00 0.00 C ATOM 411 CG HIS A 30 -5.735 1.061 -1.930 1.00 0.00 C ATOM 412 ND1 HIS A 30 -6.473 1.162 -3.091 1.00 0.00 N ATOM 413 CD2 HIS A 30 -5.121 -0.144 -1.980 1.00 0.00 C ATOM 414 CE1 HIS A 30 -6.312 0.065 -3.809 1.00 0.00 C ATOM 415 NE2 HIS A 30 -5.496 -0.744 -3.157 1.00 0.00 N ATOM 0 H HIS A 30 -5.135 2.437 1.625 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.618 2.334 0.047 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.942 3.092 -1.357 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.678 2.224 -0.507 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.052 1.959 -3.354 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.459 -0.557 -1.233 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.770 -0.136 -4.766 1.00 0.00 H new ATOM 423 N VAL A 31 -5.964 -0.197 1.302 1.00 0.00 N ATOM 424 CA VAL A 31 -6.034 -1.624 1.590 1.00 0.00 C ATOM 425 C VAL A 31 -7.336 -1.978 2.300 1.00 0.00 C ATOM 426 O VAL A 31 -7.757 -3.136 2.307 1.00 0.00 O ATOM 427 CB VAL A 31 -4.847 -2.081 2.459 1.00 0.00 C ATOM 428 CG1 VAL A 31 -3.683 -2.521 1.585 1.00 0.00 C ATOM 429 CG2 VAL A 31 -4.423 -0.969 3.406 1.00 0.00 C ATOM 0 H VAL A 31 -5.199 0.290 1.769 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.993 -2.142 0.632 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.164 -2.936 3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.854 -2.840 2.217 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.997 -3.351 0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.362 -1.688 0.959 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.583 -1.308 4.013 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.124 -0.094 2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.258 -0.707 4.056 1.00 0.00 H new ATOM 439 N LEU A 32 -7.970 -0.975 2.896 1.00 0.00 N ATOM 440 CA LEU A 32 -9.226 -1.179 3.609 1.00 0.00 C ATOM 441 C LEU A 32 -10.347 -1.550 2.643 1.00 0.00 C ATOM 442 O LEU A 32 -11.360 -2.124 3.044 1.00 0.00 O ATOM 443 CB LEU A 32 -9.605 0.082 4.387 1.00 0.00 C ATOM 444 CG LEU A 32 -8.509 0.680 5.270 1.00 0.00 C ATOM 445 CD1 LEU A 32 -8.946 2.027 5.825 1.00 0.00 C ATOM 446 CD2 LEU A 32 -8.154 -0.275 6.400 1.00 0.00 C ATOM 0 H LEU A 32 -7.635 -0.012 2.900 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.087 -2.003 4.309 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.925 0.842 3.674 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.465 -0.148 5.016 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.620 0.834 4.658 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.153 2.437 6.451 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.149 2.711 5.001 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.849 1.899 6.421 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.373 0.167 7.018 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.038 -0.461 7.010 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.797 -1.216 5.982 1.00 0.00 H new ATOM 458 N ILE A 33 -10.156 -1.221 1.370 1.00 0.00 N ATOM 459 CA ILE A 33 -11.150 -1.523 0.347 1.00 0.00 C ATOM 460 C ILE A 33 -11.446 -3.018 0.293 1.00 0.00 C ATOM 461 O ILE A 33 -12.605 -3.430 0.220 1.00 0.00 O ATOM 462 CB ILE A 33 -10.686 -1.053 -1.044 1.00 0.00 C ATOM 463 CG1 ILE A 33 -9.510 -1.904 -1.529 1.00 0.00 C ATOM 464 CG2 ILE A 33 -10.301 0.419 -1.005 1.00 0.00 C ATOM 465 CD1 ILE A 33 -8.804 -1.327 -2.736 1.00 0.00 C ATOM 0 H ILE A 33 -9.323 -0.746 1.022 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.058 -0.985 0.620 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.511 -1.174 -1.746 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.792 -2.014 -0.716 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.871 -2.903 -1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.975 0.736 -1.996 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.163 1.012 -0.699 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.489 0.564 -0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.982 -1.982 -3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.508 -1.243 -3.564 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.412 -0.340 -2.491 1.00 0.00 H new ATOM 477 N HIS A 34 -10.392 -3.827 0.330 1.00 0.00 N ATOM 478 CA HIS A 34 -10.540 -5.277 0.288 1.00 0.00 C ATOM 479 C HIS A 34 -11.043 -5.811 1.626 1.00 0.00 C ATOM 480 O HIS A 34 -12.022 -6.556 1.681 1.00 0.00 O ATOM 481 CB HIS A 34 -9.207 -5.936 -0.068 1.00 0.00 C ATOM 482 CG HIS A 34 -8.425 -5.185 -1.102 1.00 0.00 C ATOM 483 ND1 HIS A 34 -8.617 -5.349 -2.457 1.00 0.00 N ATOM 484 CD2 HIS A 34 -7.446 -4.260 -0.971 1.00 0.00 C ATOM 485 CE1 HIS A 34 -7.789 -4.559 -3.116 1.00 0.00 C ATOM 486 NE2 HIS A 34 -7.067 -3.887 -2.237 1.00 0.00 N ATOM 0 H HIS A 34 -9.427 -3.503 0.389 1.00 0.00 H new ATOM 0 HA HIS A 34 -11.274 -5.521 -0.480 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.604 -6.029 0.835 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.396 -6.947 -0.430 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -9.293 -5.982 -2.884 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.039 -3.885 -0.044 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.715 -4.476 -4.190 1.00 0.00 H new ATOM 494 N THR A 35 -10.366 -5.427 2.704 1.00 0.00 N ATOM 495 CA THR A 35 -10.743 -5.868 4.041 1.00 0.00 C ATOM 496 C THR A 35 -11.864 -5.005 4.609 1.00 0.00 C ATOM 497 O THR A 35 -11.880 -4.696 5.799 1.00 0.00 O ATOM 498 CB THR A 35 -9.542 -5.829 5.005 1.00 0.00 C ATOM 499 OG1 THR A 35 -9.891 -6.450 6.247 1.00 0.00 O ATOM 500 CG2 THR A 35 -9.095 -4.397 5.255 1.00 0.00 C ATOM 0 H THR A 35 -9.553 -4.811 2.677 1.00 0.00 H new ATOM 0 HA THR A 35 -11.092 -6.897 3.948 1.00 0.00 H new ATOM 0 HB THR A 35 -8.717 -6.374 4.546 1.00 0.00 H new ATOM 0 HG1 THR A 35 -10.733 -6.071 6.577 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.246 -4.395 5.939 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.802 -3.937 4.311 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.916 -3.831 5.695 1.00 0.00 H new ATOM 508 N GLY A 36 -12.802 -4.620 3.749 1.00 0.00 N ATOM 509 CA GLY A 36 -13.915 -3.796 4.185 1.00 0.00 C ATOM 510 C GLY A 36 -15.257 -4.456 3.935 1.00 0.00 C ATOM 511 O GLY A 36 -15.348 -5.428 3.186 1.00 0.00 O ATOM 0 H GLY A 36 -12.811 -4.864 2.759 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.811 -3.583 5.249 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.881 -2.839 3.664 1.00 0.00 H new ATOM 515 N SER A 37 -16.301 -3.927 4.565 1.00 0.00 N ATOM 516 CA SER A 37 -17.643 -4.474 4.412 1.00 0.00 C ATOM 517 C SER A 37 -18.590 -3.433 3.821 1.00 0.00 C ATOM 518 O SER A 37 -18.441 -2.236 4.060 1.00 0.00 O ATOM 519 CB SER A 37 -18.177 -4.957 5.762 1.00 0.00 C ATOM 520 OG SER A 37 -18.122 -3.925 6.731 1.00 0.00 O ATOM 0 H SER A 37 -16.243 -3.120 5.186 1.00 0.00 H new ATOM 0 HA SER A 37 -17.588 -5.320 3.727 1.00 0.00 H new ATOM 0 HB2 SER A 37 -19.206 -5.299 5.648 1.00 0.00 H new ATOM 0 HB3 SER A 37 -17.593 -5.812 6.103 1.00 0.00 H new ATOM 0 HG SER A 37 -18.470 -4.258 7.584 1.00 0.00 H new ATOM 526 N GLY A 38 -19.565 -3.901 3.048 1.00 0.00 N ATOM 527 CA GLY A 38 -20.522 -2.999 2.434 1.00 0.00 C ATOM 528 C GLY A 38 -21.294 -3.653 1.305 1.00 0.00 C ATOM 529 O GLY A 38 -21.144 -4.844 1.031 1.00 0.00 O ATOM 0 H GLY A 38 -19.709 -4.888 2.836 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -21.222 -2.646 3.192 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -19.998 -2.123 2.052 1.00 0.00 H new ATOM 533 N PRO A 39 -22.144 -2.865 0.630 1.00 0.00 N ATOM 534 CA PRO A 39 -22.961 -3.354 -0.485 1.00 0.00 C ATOM 535 C PRO A 39 -22.124 -3.675 -1.719 1.00 0.00 C ATOM 536 O PRO A 39 -22.596 -4.330 -2.647 1.00 0.00 O ATOM 537 CB PRO A 39 -23.908 -2.186 -0.770 1.00 0.00 C ATOM 538 CG PRO A 39 -23.181 -0.981 -0.281 1.00 0.00 C ATOM 539 CD PRO A 39 -22.374 -1.436 0.903 1.00 0.00 C ATOM 0 HA PRO A 39 -23.472 -4.284 -0.238 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -24.132 -2.109 -1.834 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -24.859 -2.312 -0.252 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -22.536 -0.572 -1.059 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -23.878 -0.193 0.002 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -21.436 -0.887 0.985 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -22.914 -1.287 1.838 1.00 0.00 H new ATOM 547 N SER A 40 -20.879 -3.209 -1.722 1.00 0.00 N ATOM 548 CA SER A 40 -19.978 -3.443 -2.843 1.00 0.00 C ATOM 549 C SER A 40 -19.952 -4.922 -3.220 1.00 0.00 C ATOM 550 O SER A 40 -19.403 -5.749 -2.492 1.00 0.00 O ATOM 551 CB SER A 40 -18.565 -2.969 -2.498 1.00 0.00 C ATOM 552 OG SER A 40 -17.984 -3.785 -1.495 1.00 0.00 O ATOM 0 H SER A 40 -20.472 -2.667 -0.960 1.00 0.00 H new ATOM 0 HA SER A 40 -20.346 -2.874 -3.697 1.00 0.00 H new ATOM 0 HB2 SER A 40 -17.943 -2.989 -3.393 1.00 0.00 H new ATOM 0 HB3 SER A 40 -18.598 -1.935 -2.156 1.00 0.00 H new ATOM 0 HG SER A 40 -18.421 -4.662 -1.493 1.00 0.00 H new ATOM 558 N SER A 41 -20.550 -5.246 -4.361 1.00 0.00 N ATOM 559 CA SER A 41 -20.600 -6.624 -4.834 1.00 0.00 C ATOM 560 C SER A 41 -21.142 -6.691 -6.259 1.00 0.00 C ATOM 561 O SER A 41 -21.637 -5.700 -6.794 1.00 0.00 O ATOM 562 CB SER A 41 -21.471 -7.473 -3.905 1.00 0.00 C ATOM 563 OG SER A 41 -22.848 -7.265 -4.166 1.00 0.00 O ATOM 0 H SER A 41 -21.007 -4.573 -4.976 1.00 0.00 H new ATOM 0 HA SER A 41 -19.584 -7.020 -4.831 1.00 0.00 H new ATOM 0 HB2 SER A 41 -21.228 -8.527 -4.036 1.00 0.00 H new ATOM 0 HB3 SER A 41 -21.252 -7.223 -2.867 1.00 0.00 H new ATOM 0 HG SER A 41 -23.383 -7.820 -3.561 1.00 0.00 H new ATOM 569 N GLY A 42 -21.043 -7.869 -6.868 1.00 0.00 N ATOM 570 CA GLY A 42 -21.527 -8.045 -8.225 1.00 0.00 C ATOM 571 C GLY A 42 -21.230 -9.427 -8.772 1.00 0.00 C ATOM 572 O GLY A 42 -21.442 -10.410 -8.063 1.00 0.00 O ATOM 0 H GLY A 42 -20.637 -8.704 -6.446 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -22.603 -7.872 -8.249 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -21.069 -7.296 -8.871 1.00 0.00 H new TER 576 GLY A 42 HETATM 577 ZN ZN A 201 -5.019 -3.005 -2.891 1.00 0.00 ZN