USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 330 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 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0158 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 35:sc= 0.879 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 10 HIS : no HD1:sc= -0.0214 X(o=-0.021,f=-0.41) USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= 0.924 (180deg=0.728) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.0454 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.442 K(o=-0.44,f=-1.8) USER MOD Single : A 30 GLN : amide:sc= -7.94! C(o=-7.9!,f=-13!) USER MOD Single : A 31 SER OG : rot 180:sc=-0.00201 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot -103:sc= 0.759 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -56:sc= 0.0032 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.315 2.357 11.973 1.00 0.00 N ATOM 2 CA GLY A 1 20.361 3.447 12.050 1.00 0.00 C ATOM 3 C GLY A 1 19.108 3.068 12.814 1.00 0.00 C ATOM 4 O GLY A 1 19.185 2.511 13.909 1.00 0.00 O ATOM 0 H1 GLY A 1 22.154 2.666 11.441 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.598 2.075 12.933 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.878 1.547 11.489 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.831 4.304 12.532 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.088 3.759 11.042 1.00 0.00 H new ATOM 8 N SER A 2 17.950 3.370 12.235 1.00 0.00 N ATOM 9 CA SER A 2 16.674 3.060 12.870 1.00 0.00 C ATOM 10 C SER A 2 15.543 3.058 11.846 1.00 0.00 C ATOM 11 O SER A 2 15.741 3.421 10.686 1.00 0.00 O ATOM 12 CB SER A 2 16.372 4.074 13.976 1.00 0.00 C ATOM 13 OG SER A 2 15.338 3.609 14.826 1.00 0.00 O ATOM 0 H SER A 2 17.869 3.829 11.328 1.00 0.00 H new ATOM 0 HA SER A 2 16.747 2.064 13.308 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.273 4.258 14.561 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.081 5.026 13.531 1.00 0.00 H new ATOM 0 HG SER A 2 15.165 4.274 15.525 1.00 0.00 H new ATOM 19 N SER A 3 14.358 2.642 12.282 1.00 0.00 N ATOM 20 CA SER A 3 13.197 2.587 11.403 1.00 0.00 C ATOM 21 C SER A 3 12.511 3.948 11.322 1.00 0.00 C ATOM 22 O SER A 3 12.079 4.500 12.333 1.00 0.00 O ATOM 23 CB SER A 3 12.205 1.533 11.900 1.00 0.00 C ATOM 24 OG SER A 3 11.051 1.491 11.078 1.00 0.00 O ATOM 0 H SER A 3 14.177 2.338 13.239 1.00 0.00 H new ATOM 0 HA SER A 3 13.540 2.313 10.406 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.684 0.554 11.910 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.916 1.757 12.927 1.00 0.00 H new ATOM 0 HG SER A 3 10.434 0.809 11.416 1.00 0.00 H new ATOM 30 N GLY A 4 12.417 4.485 10.109 1.00 0.00 N ATOM 31 CA GLY A 4 11.784 5.777 9.917 1.00 0.00 C ATOM 32 C GLY A 4 10.362 5.655 9.403 1.00 0.00 C ATOM 33 O GLY A 4 9.950 6.400 8.514 1.00 0.00 O ATOM 0 H GLY A 4 12.768 4.049 9.256 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.780 6.320 10.862 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.372 6.366 9.213 1.00 0.00 H new ATOM 37 N SER A 5 9.611 4.712 9.964 1.00 0.00 N ATOM 38 CA SER A 5 8.229 4.492 9.554 1.00 0.00 C ATOM 39 C SER A 5 7.473 3.685 10.605 1.00 0.00 C ATOM 40 O SER A 5 7.893 2.592 10.985 1.00 0.00 O ATOM 41 CB SER A 5 8.184 3.766 8.208 1.00 0.00 C ATOM 42 OG SER A 5 8.231 4.686 7.131 1.00 0.00 O ATOM 0 H SER A 5 9.936 4.089 10.703 1.00 0.00 H new ATOM 0 HA SER A 5 7.747 5.464 9.451 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.023 3.074 8.136 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.273 3.171 8.143 1.00 0.00 H new ATOM 0 HG SER A 5 8.808 5.441 7.371 1.00 0.00 H new ATOM 48 N SER A 6 6.356 4.233 11.071 1.00 0.00 N ATOM 49 CA SER A 6 5.541 3.567 12.082 1.00 0.00 C ATOM 50 C SER A 6 4.329 2.894 11.445 1.00 0.00 C ATOM 51 O SER A 6 3.695 3.450 10.549 1.00 0.00 O ATOM 52 CB SER A 6 5.083 4.572 13.141 1.00 0.00 C ATOM 53 OG SER A 6 4.094 4.008 13.984 1.00 0.00 O ATOM 0 H SER A 6 5.994 5.136 10.765 1.00 0.00 H new ATOM 0 HA SER A 6 6.152 2.800 12.559 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.937 4.890 13.739 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.686 5.463 12.654 1.00 0.00 H new ATOM 0 HG SER A 6 3.819 4.669 14.653 1.00 0.00 H new ATOM 59 N GLY A 7 4.013 1.692 11.916 1.00 0.00 N ATOM 60 CA GLY A 7 2.879 0.961 11.382 1.00 0.00 C ATOM 61 C GLY A 7 1.568 1.693 11.588 1.00 0.00 C ATOM 62 O GLY A 7 1.031 1.720 12.694 1.00 0.00 O ATOM 0 H GLY A 7 4.522 1.211 12.658 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.031 0.788 10.317 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.824 -0.017 11.859 1.00 0.00 H new ATOM 66 N ASN A 8 1.052 2.292 10.519 1.00 0.00 N ATOM 67 CA ASN A 8 -0.203 3.031 10.588 1.00 0.00 C ATOM 68 C ASN A 8 -1.300 2.182 11.223 1.00 0.00 C ATOM 69 O ASN A 8 -1.222 0.954 11.267 1.00 0.00 O ATOM 70 CB ASN A 8 -0.634 3.477 9.189 1.00 0.00 C ATOM 71 CG ASN A 8 -0.057 4.828 8.811 1.00 0.00 C ATOM 72 OD1 ASN A 8 1.013 5.212 9.280 1.00 0.00 O ATOM 73 ND2 ASN A 8 -0.769 5.556 7.956 1.00 0.00 N ATOM 0 H ASN A 8 1.484 2.280 9.595 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.043 3.912 11.210 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.317 2.732 8.459 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.722 3.524 9.144 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.432 6.473 7.664 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.652 5.197 7.592 1.00 0.00 H new ATOM 80 N PRO A 9 -2.348 2.851 11.728 1.00 0.00 N ATOM 81 CA PRO A 9 -3.481 2.177 12.370 1.00 0.00 C ATOM 82 C PRO A 9 -4.333 1.400 11.372 1.00 0.00 C ATOM 83 O PRO A 9 -5.154 0.567 11.759 1.00 0.00 O ATOM 84 CB PRO A 9 -4.285 3.334 12.972 1.00 0.00 C ATOM 85 CG PRO A 9 -3.935 4.514 12.134 1.00 0.00 C ATOM 86 CD PRO A 9 -2.506 4.314 11.710 1.00 0.00 C ATOM 0 HA PRO A 9 -3.156 1.438 13.102 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.355 3.130 12.942 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.021 3.498 14.017 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.592 4.586 11.268 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.049 5.440 12.698 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.319 4.726 10.718 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.812 4.802 12.394 1.00 0.00 H new ATOM 94 N HIS A 10 -4.132 1.675 10.087 1.00 0.00 N ATOM 95 CA HIS A 10 -4.882 1.000 9.034 1.00 0.00 C ATOM 96 C HIS A 10 -4.469 -0.465 8.928 1.00 0.00 C ATOM 97 O HIS A 10 -3.284 -0.794 9.005 1.00 0.00 O ATOM 98 CB HIS A 10 -4.665 1.702 7.694 1.00 0.00 C ATOM 99 CG HIS A 10 -5.342 3.035 7.599 1.00 0.00 C ATOM 100 ND1 HIS A 10 -5.068 4.081 8.455 1.00 0.00 N ATOM 101 CD2 HIS A 10 -6.285 3.490 6.742 1.00 0.00 C ATOM 102 CE1 HIS A 10 -5.814 5.120 8.130 1.00 0.00 C ATOM 103 NE2 HIS A 10 -6.562 4.788 7.092 1.00 0.00 N ATOM 0 H HIS A 10 -3.456 2.361 9.750 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.941 1.043 9.290 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.595 1.835 7.532 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.032 1.060 6.893 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.736 2.935 5.933 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.813 6.079 8.628 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.235 5.397 6.627 1.00 0.00 H new ATOM 111 N LEU A 11 -5.452 -1.341 8.751 1.00 0.00 N ATOM 112 CA LEU A 11 -5.191 -2.772 8.634 1.00 0.00 C ATOM 113 C LEU A 11 -4.949 -3.164 7.180 1.00 0.00 C ATOM 114 O LEU A 11 -4.088 -3.994 6.885 1.00 0.00 O ATOM 115 CB LEU A 11 -6.364 -3.572 9.202 1.00 0.00 C ATOM 116 CG LEU A 11 -6.325 -5.082 8.960 1.00 0.00 C ATOM 117 CD1 LEU A 11 -5.476 -5.770 10.017 1.00 0.00 C ATOM 118 CD2 LEU A 11 -7.734 -5.655 8.949 1.00 0.00 C ATOM 0 H LEU A 11 -6.437 -1.086 8.685 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.292 -3.001 9.207 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.411 -3.397 10.277 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.287 -3.179 8.775 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.872 -5.264 7.985 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.460 -6.843 9.829 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.459 -5.379 9.978 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.899 -5.581 11.003 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.688 -6.730 8.776 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.213 -5.462 9.909 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.312 -5.184 8.154 1.00 0.00 H new ATOM 130 N LEU A 12 -5.712 -2.560 6.275 1.00 0.00 N ATOM 131 CA LEU A 12 -5.578 -2.844 4.850 1.00 0.00 C ATOM 132 C LEU A 12 -5.006 -1.643 4.106 1.00 0.00 C ATOM 133 O LEU A 12 -5.474 -1.289 3.024 1.00 0.00 O ATOM 134 CB LEU A 12 -6.937 -3.227 4.258 1.00 0.00 C ATOM 135 CG LEU A 12 -8.147 -2.478 4.817 1.00 0.00 C ATOM 136 CD1 LEU A 12 -9.266 -2.428 3.788 1.00 0.00 C ATOM 137 CD2 LEU A 12 -8.631 -3.133 6.103 1.00 0.00 C ATOM 0 H LEU A 12 -6.429 -1.871 6.502 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.888 -3.680 4.734 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.900 -3.065 3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.091 -4.295 4.415 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.845 -1.456 5.044 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.119 -1.891 4.204 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.915 -1.914 2.893 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.568 -3.443 3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.493 -2.587 6.487 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.916 -4.165 5.901 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.831 -3.116 6.843 1.00 0.00 H new ATOM 149 N VAL A 13 -3.990 -1.019 4.693 1.00 0.00 N ATOM 150 CA VAL A 13 -3.350 0.141 4.084 1.00 0.00 C ATOM 151 C VAL A 13 -3.022 -0.118 2.618 1.00 0.00 C ATOM 152 O VAL A 13 -2.520 -1.184 2.262 1.00 0.00 O ATOM 153 CB VAL A 13 -2.058 0.525 4.827 1.00 0.00 C ATOM 154 CG1 VAL A 13 -1.004 -0.558 4.660 1.00 0.00 C ATOM 155 CG2 VAL A 13 -1.538 1.867 4.336 1.00 0.00 C ATOM 0 H VAL A 13 -3.592 -1.297 5.590 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.059 0.966 4.155 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.285 0.617 5.889 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.098 -0.269 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.380 -1.497 5.067 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.778 -0.686 3.601 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.624 2.122 4.873 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.327 1.807 3.268 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.290 2.636 4.514 1.00 0.00 H new ATOM 165 N LYS A 14 -3.309 0.864 1.771 1.00 0.00 N ATOM 166 CA LYS A 14 -3.042 0.745 0.342 1.00 0.00 C ATOM 167 C LYS A 14 -1.965 1.732 -0.095 1.00 0.00 C ATOM 168 O LYS A 14 -1.484 2.535 0.705 1.00 0.00 O ATOM 169 CB LYS A 14 -4.325 0.987 -0.458 1.00 0.00 C ATOM 170 CG LYS A 14 -5.434 0.000 -0.141 1.00 0.00 C ATOM 171 CD LYS A 14 -5.258 -1.302 -0.905 1.00 0.00 C ATOM 172 CE LYS A 14 -6.320 -2.322 -0.521 1.00 0.00 C ATOM 173 NZ LYS A 14 -5.973 -3.689 -0.998 1.00 0.00 N ATOM 0 H LYS A 14 -3.727 1.752 2.049 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.683 -0.266 0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.682 1.998 -0.260 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.095 0.933 -1.522 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.445 -0.204 0.930 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.398 0.442 -0.391 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.310 -1.106 -1.976 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.268 -1.712 -0.704 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.437 -2.334 0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.280 -2.023 -0.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.810 -4.303 -0.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.656 -3.641 -1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.211 -4.079 -0.408 1.00 0.00 H new ATOM 187 N TYR A 15 -1.590 1.666 -1.368 1.00 0.00 N ATOM 188 CA TYR A 15 -0.568 2.552 -1.911 1.00 0.00 C ATOM 189 C TYR A 15 -0.970 3.068 -3.290 1.00 0.00 C ATOM 190 O TYR A 15 -1.854 2.510 -3.941 1.00 0.00 O ATOM 191 CB TYR A 15 0.775 1.825 -1.998 1.00 0.00 C ATOM 192 CG TYR A 15 0.868 0.861 -3.158 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.465 -0.463 -3.021 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.356 1.273 -4.392 1.00 0.00 C ATOM 195 CE1 TYR A 15 0.549 -1.347 -4.079 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.442 0.395 -5.456 1.00 0.00 C ATOM 197 CZ TYR A 15 1.037 -0.913 -5.295 1.00 0.00 C ATOM 198 OH TYR A 15 1.121 -1.791 -6.350 1.00 0.00 O ATOM 0 H TYR A 15 -1.979 1.008 -2.043 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.469 3.404 -1.239 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.573 2.563 -2.085 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.944 1.280 -1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.080 -0.806 -2.072 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.674 2.297 -4.522 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.234 -2.373 -3.955 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.824 0.732 -6.408 1.00 0.00 H new ATOM 0 HH TYR A 15 1.484 -1.327 -7.133 1.00 0.00 H new ATOM 208 N HIS A 16 -0.313 4.136 -3.730 1.00 0.00 N ATOM 209 CA HIS A 16 -0.600 4.728 -5.032 1.00 0.00 C ATOM 210 C HIS A 16 0.523 4.432 -6.021 1.00 0.00 C ATOM 211 O HIS A 16 1.701 4.607 -5.710 1.00 0.00 O ATOM 212 CB HIS A 16 -0.794 6.238 -4.899 1.00 0.00 C ATOM 213 CG HIS A 16 -2.195 6.634 -4.550 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.254 6.504 -5.426 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.712 7.157 -3.413 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.359 6.932 -4.843 1.00 0.00 C ATOM 217 NE2 HIS A 16 -4.057 7.334 -3.621 1.00 0.00 N ATOM 0 H HIS A 16 0.422 4.609 -3.204 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.521 4.284 -5.410 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.117 6.617 -4.133 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.513 6.716 -5.838 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.167 7.391 -2.510 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.342 6.950 -5.289 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.717 7.714 -2.942 1.00 0.00 H new ATOM 225 N SER A 17 0.150 3.983 -7.215 1.00 0.00 N ATOM 226 CA SER A 17 1.125 3.659 -8.250 1.00 0.00 C ATOM 227 C SER A 17 1.381 4.863 -9.152 1.00 0.00 C ATOM 228 O SER A 17 1.568 4.718 -10.360 1.00 0.00 O ATOM 229 CB SER A 17 0.640 2.474 -9.086 1.00 0.00 C ATOM 230 OG SER A 17 -0.370 2.872 -9.997 1.00 0.00 O ATOM 0 H SER A 17 -0.821 3.835 -7.490 1.00 0.00 H new ATOM 0 HA SER A 17 2.061 3.389 -7.760 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.479 2.044 -9.633 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.255 1.695 -8.429 1.00 0.00 H new ATOM 0 HG SER A 17 -0.662 2.097 -10.521 1.00 0.00 H new ATOM 236 N GLY A 18 1.386 6.051 -8.556 1.00 0.00 N ATOM 237 CA GLY A 18 1.617 7.263 -9.321 1.00 0.00 C ATOM 238 C GLY A 18 1.979 8.443 -8.440 1.00 0.00 C ATOM 239 O GLY A 18 1.984 8.333 -7.214 1.00 0.00 O ATOM 0 H GLY A 18 1.234 6.196 -7.558 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.419 7.089 -10.038 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.722 7.503 -9.895 1.00 0.00 H new ATOM 243 N PHE A 19 2.284 9.574 -9.066 1.00 0.00 N ATOM 244 CA PHE A 19 2.652 10.779 -8.331 1.00 0.00 C ATOM 245 C PHE A 19 1.491 11.770 -8.296 1.00 0.00 C ATOM 246 O PHE A 19 0.401 11.484 -8.791 1.00 0.00 O ATOM 247 CB PHE A 19 3.878 11.436 -8.968 1.00 0.00 C ATOM 248 CG PHE A 19 5.036 10.496 -9.146 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.618 9.875 -8.052 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.543 10.232 -10.408 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.683 9.011 -8.214 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.609 9.368 -10.576 1.00 0.00 C ATOM 253 CZ PHE A 19 7.179 8.755 -9.478 1.00 0.00 C ATOM 0 H PHE A 19 2.284 9.682 -10.080 1.00 0.00 H new ATOM 0 HA PHE A 19 2.893 10.491 -7.308 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.598 11.844 -9.939 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.194 12.276 -8.349 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.234 10.069 -7.061 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.100 10.707 -11.271 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.128 8.535 -7.353 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.996 9.173 -11.565 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.010 8.077 -9.607 1.00 0.00 H new ATOM 263 N PHE A 20 1.735 12.936 -7.708 1.00 0.00 N ATOM 264 CA PHE A 20 0.711 13.969 -7.606 1.00 0.00 C ATOM 265 C PHE A 20 1.140 15.234 -8.343 1.00 0.00 C ATOM 266 O PHE A 20 2.071 15.924 -7.925 1.00 0.00 O ATOM 267 CB PHE A 20 0.427 14.293 -6.138 1.00 0.00 C ATOM 268 CG PHE A 20 -0.783 15.160 -5.938 1.00 0.00 C ATOM 269 CD1 PHE A 20 -2.056 14.614 -5.965 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.647 16.522 -5.725 1.00 0.00 C ATOM 271 CE1 PHE A 20 -3.172 15.409 -5.782 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.759 17.323 -5.540 1.00 0.00 C ATOM 273 CZ PHE A 20 -3.023 16.766 -5.570 1.00 0.00 C ATOM 0 H PHE A 20 2.633 13.189 -7.295 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.199 13.590 -8.070 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.291 13.361 -5.588 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.296 14.792 -5.710 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.178 13.554 -6.131 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.339 16.963 -5.703 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.159 14.970 -5.805 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.639 18.383 -5.372 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.893 17.390 -5.428 1.00 0.00 H new ATOM 283 N VAL A 21 0.455 15.534 -9.441 1.00 0.00 N ATOM 284 CA VAL A 21 0.764 16.717 -10.237 1.00 0.00 C ATOM 285 C VAL A 21 -0.504 17.481 -10.601 1.00 0.00 C ATOM 286 O VAL A 21 -1.577 16.893 -10.740 1.00 0.00 O ATOM 287 CB VAL A 21 1.513 16.343 -11.530 1.00 0.00 C ATOM 288 CG1 VAL A 21 1.829 17.589 -12.343 1.00 0.00 C ATOM 289 CG2 VAL A 21 2.783 15.571 -11.205 1.00 0.00 C ATOM 0 H VAL A 21 -0.318 14.974 -9.801 1.00 0.00 H new ATOM 0 HA VAL A 21 1.405 17.352 -9.625 1.00 0.00 H new ATOM 0 HB VAL A 21 0.869 15.701 -12.130 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.358 17.305 -13.253 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.901 18.097 -12.606 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.455 18.259 -11.753 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.300 15.315 -12.130 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.434 16.186 -10.584 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.526 14.658 -10.668 1.00 0.00 H new ATOM 299 N ASP A 22 -0.373 18.794 -10.753 1.00 0.00 N ATOM 300 CA ASP A 22 -1.509 19.640 -11.102 1.00 0.00 C ATOM 301 C ASP A 22 -2.688 19.380 -10.169 1.00 0.00 C ATOM 302 O ASP A 22 -3.823 19.227 -10.615 1.00 0.00 O ATOM 303 CB ASP A 22 -1.927 19.395 -12.553 1.00 0.00 C ATOM 304 CG ASP A 22 -0.762 19.501 -13.517 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.025 20.463 -13.395 1.00 0.00 O ATOM 306 OD2 ASP A 22 -0.636 18.620 -14.393 1.00 0.00 O ATOM 0 H ASP A 22 0.508 19.296 -10.640 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.204 20.680 -10.990 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.375 18.405 -12.637 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.694 20.117 -12.834 1.00 0.00 H new ATOM 311 N GLY A 23 -2.408 19.332 -8.870 1.00 0.00 N ATOM 312 CA GLY A 23 -3.455 19.089 -7.895 1.00 0.00 C ATOM 313 C GLY A 23 -4.256 17.840 -8.204 1.00 0.00 C ATOM 314 O GLY A 23 -5.467 17.799 -7.979 1.00 0.00 O ATOM 0 H GLY A 23 -1.476 19.457 -8.476 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.010 18.996 -6.904 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.125 19.948 -7.864 1.00 0.00 H new ATOM 318 N LYS A 24 -3.583 16.819 -8.721 1.00 0.00 N ATOM 319 CA LYS A 24 -4.238 15.562 -9.062 1.00 0.00 C ATOM 320 C LYS A 24 -3.212 14.464 -9.320 1.00 0.00 C ATOM 321 O LYS A 24 -2.100 14.735 -9.778 1.00 0.00 O ATOM 322 CB LYS A 24 -5.126 15.744 -10.296 1.00 0.00 C ATOM 323 CG LYS A 24 -4.356 16.126 -11.548 1.00 0.00 C ATOM 324 CD LYS A 24 -5.272 16.229 -12.756 1.00 0.00 C ATOM 325 CE LYS A 24 -6.006 17.561 -12.788 1.00 0.00 C ATOM 326 NZ LYS A 24 -7.281 17.474 -13.551 1.00 0.00 N ATOM 0 H LYS A 24 -2.582 16.837 -8.914 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.857 15.264 -8.216 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.669 14.818 -10.482 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.870 16.513 -10.088 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.852 17.080 -11.390 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.581 15.384 -11.740 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.687 16.113 -13.668 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.996 15.414 -12.736 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.214 17.885 -11.768 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.364 18.318 -13.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.751 18.402 -13.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.080 17.189 -14.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.904 16.770 -13.107 1.00 0.00 H new ATOM 340 N PHE A 25 -3.590 13.225 -9.026 1.00 0.00 N ATOM 341 CA PHE A 25 -2.701 12.086 -9.227 1.00 0.00 C ATOM 342 C PHE A 25 -2.632 11.704 -10.703 1.00 0.00 C ATOM 343 O PHE A 25 -3.361 12.251 -11.532 1.00 0.00 O ATOM 344 CB PHE A 25 -3.176 10.889 -8.401 1.00 0.00 C ATOM 345 CG PHE A 25 -2.676 10.902 -6.985 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.392 10.475 -6.687 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.490 11.338 -5.953 1.00 0.00 C ATOM 348 CE1 PHE A 25 -0.928 10.485 -5.384 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.031 11.352 -4.649 1.00 0.00 C ATOM 350 CZ PHE A 25 -1.749 10.924 -4.364 1.00 0.00 C ATOM 0 H PHE A 25 -4.506 12.983 -8.648 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.703 12.373 -8.897 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.266 10.873 -8.393 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.847 9.970 -8.886 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.746 10.130 -7.481 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.494 11.671 -6.169 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.075 10.150 -5.165 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.675 11.697 -3.853 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.389 10.933 -3.346 1.00 0.00 H new ATOM 360 N LEU A 26 -1.750 10.764 -11.024 1.00 0.00 N ATOM 361 CA LEU A 26 -1.583 10.308 -12.399 1.00 0.00 C ATOM 362 C LEU A 26 -2.003 8.849 -12.543 1.00 0.00 C ATOM 363 O LEU A 26 -2.335 8.393 -13.638 1.00 0.00 O ATOM 364 CB LEU A 26 -0.129 10.479 -12.841 1.00 0.00 C ATOM 365 CG LEU A 26 0.330 11.915 -13.101 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.724 12.592 -11.797 1.00 0.00 C ATOM 367 CD2 LEU A 26 1.489 11.934 -14.086 1.00 0.00 C ATOM 0 H LEU A 26 -1.139 10.303 -10.350 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.224 10.916 -13.038 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.515 10.046 -12.076 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.023 9.900 -13.752 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.500 12.469 -13.538 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.048 13.613 -12.000 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.133 12.611 -11.123 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.540 12.038 -11.332 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.802 12.963 -14.259 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.324 11.364 -13.677 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.173 11.488 -15.029 1.00 0.00 H new ATOM 379 N CYS A 27 -1.988 8.122 -11.432 1.00 0.00 N ATOM 380 CA CYS A 27 -2.368 6.715 -11.434 1.00 0.00 C ATOM 381 C CYS A 27 -3.882 6.560 -11.556 1.00 0.00 C ATOM 382 O CYS A 27 -4.376 5.871 -12.449 1.00 0.00 O ATOM 383 CB CYS A 27 -1.876 6.029 -10.156 1.00 0.00 C ATOM 384 SG CYS A 27 -2.118 7.016 -8.644 1.00 0.00 S ATOM 0 H CYS A 27 -1.717 8.484 -10.518 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.900 6.240 -12.297 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.396 5.078 -10.043 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.815 5.802 -10.263 1.00 0.00 H new ATOM 389 N CYS A 28 -4.611 7.206 -10.652 1.00 0.00 N ATOM 390 CA CYS A 28 -6.067 7.142 -10.658 1.00 0.00 C ATOM 391 C CYS A 28 -6.673 8.525 -10.876 1.00 0.00 C ATOM 392 O CYS A 28 -7.810 8.784 -10.482 1.00 0.00 O ATOM 393 CB CYS A 28 -6.577 6.551 -9.341 1.00 0.00 C ATOM 394 SG CYS A 28 -5.877 7.336 -7.854 1.00 0.00 S ATOM 0 H CYS A 28 -4.217 7.780 -9.906 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.374 6.498 -11.482 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.663 6.643 -9.310 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.346 5.486 -9.319 1.00 0.00 H new ATOM 399 N GLN A 29 -5.904 9.409 -11.505 1.00 0.00 N ATOM 400 CA GLN A 29 -6.364 10.765 -11.774 1.00 0.00 C ATOM 401 C GLN A 29 -7.248 11.276 -10.640 1.00 0.00 C ATOM 402 O GLN A 29 -8.269 11.918 -10.880 1.00 0.00 O ATOM 403 CB GLN A 29 -7.132 10.813 -13.096 1.00 0.00 C ATOM 404 CG GLN A 29 -6.233 10.876 -14.320 1.00 0.00 C ATOM 405 CD GLN A 29 -5.363 9.644 -14.470 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.787 8.529 -14.163 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.138 9.837 -14.943 1.00 0.00 N ATOM 0 H GLN A 29 -4.960 9.210 -11.837 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.489 11.410 -11.847 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.769 9.932 -13.169 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.789 11.682 -13.093 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.848 10.992 -15.212 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.597 11.759 -14.254 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.827 10.778 -15.185 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.508 9.044 -15.065 1.00 0.00 H new ATOM 416 N GLN A 30 -6.847 10.985 -9.408 1.00 0.00 N ATOM 417 CA GLN A 30 -7.602 11.415 -8.237 1.00 0.00 C ATOM 418 C GLN A 30 -7.122 12.777 -7.747 1.00 0.00 C ATOM 419 O GLN A 30 -5.927 12.984 -7.535 1.00 0.00 O ATOM 420 CB GLN A 30 -7.478 10.382 -7.115 1.00 0.00 C ATOM 421 CG GLN A 30 -8.462 9.230 -7.236 1.00 0.00 C ATOM 422 CD GLN A 30 -8.235 8.157 -6.189 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.206 8.140 -5.513 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.198 7.254 -6.049 1.00 0.00 N ATOM 0 H GLN A 30 -6.003 10.453 -9.194 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.649 11.503 -8.525 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.464 9.983 -7.110 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.630 10.879 -6.157 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.478 9.614 -7.143 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.378 8.788 -8.229 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.034 7.306 -6.631 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.102 6.508 -5.360 1.00 0.00 H new ATOM 433 N SER A 31 -8.060 13.701 -7.570 1.00 0.00 N ATOM 434 CA SER A 31 -7.731 15.045 -7.109 1.00 0.00 C ATOM 435 C SER A 31 -7.865 15.147 -5.592 1.00 0.00 C ATOM 436 O SER A 31 -8.577 16.010 -5.077 1.00 0.00 O ATOM 437 CB SER A 31 -8.639 16.075 -7.783 1.00 0.00 C ATOM 438 OG SER A 31 -8.221 16.330 -9.113 1.00 0.00 O ATOM 0 H SER A 31 -9.054 13.544 -7.739 1.00 0.00 H new ATOM 0 HA SER A 31 -6.696 15.252 -7.380 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.667 15.713 -7.785 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.629 17.003 -7.211 1.00 0.00 H new ATOM 0 HG SER A 31 -8.818 16.990 -9.523 1.00 0.00 H new ATOM 444 N CYS A 32 -7.176 14.261 -4.883 1.00 0.00 N ATOM 445 CA CYS A 32 -7.217 14.248 -3.426 1.00 0.00 C ATOM 446 C CYS A 32 -5.858 13.865 -2.846 1.00 0.00 C ATOM 447 O CYS A 32 -5.454 12.703 -2.897 1.00 0.00 O ATOM 448 CB CYS A 32 -8.288 13.273 -2.933 1.00 0.00 C ATOM 449 SG CYS A 32 -9.041 13.738 -1.341 1.00 0.00 S ATOM 0 H CYS A 32 -6.581 13.541 -5.294 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.467 15.253 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.072 13.200 -3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.845 12.282 -2.837 1.00 0.00 H new ATOM 0 HG CYS A 32 -9.935 12.855 -1.009 1.00 0.00 H new ATOM 454 N LYS A 33 -5.158 14.850 -2.294 1.00 0.00 N ATOM 455 CA LYS A 33 -3.846 14.617 -1.703 1.00 0.00 C ATOM 456 C LYS A 33 -3.838 13.331 -0.883 1.00 0.00 C ATOM 457 O LYS A 33 -2.837 12.616 -0.841 1.00 0.00 O ATOM 458 CB LYS A 33 -3.445 15.801 -0.819 1.00 0.00 C ATOM 459 CG LYS A 33 -1.994 15.760 -0.369 1.00 0.00 C ATOM 460 CD LYS A 33 -1.658 16.933 0.535 1.00 0.00 C ATOM 461 CE LYS A 33 -0.181 17.286 0.466 1.00 0.00 C ATOM 462 NZ LYS A 33 0.220 18.215 1.558 1.00 0.00 N ATOM 0 H LYS A 33 -5.477 15.817 -2.244 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.124 14.514 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.621 16.728 -1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.089 15.822 0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.802 14.826 0.159 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.341 15.773 -1.242 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.254 17.799 0.246 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.927 16.690 1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.413 16.374 0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.038 17.744 -0.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.234 18.431 1.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.329 19.095 1.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.035 17.769 2.479 1.00 0.00 H new ATOM 476 N ALA A 34 -4.961 13.042 -0.234 1.00 0.00 N ATOM 477 CA ALA A 34 -5.085 11.841 0.583 1.00 0.00 C ATOM 478 C ALA A 34 -6.112 10.880 -0.007 1.00 0.00 C ATOM 479 O ALA A 34 -6.910 10.288 0.719 1.00 0.00 O ATOM 480 CB ALA A 34 -5.460 12.209 2.010 1.00 0.00 C ATOM 0 H ALA A 34 -5.799 13.624 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.119 11.337 0.593 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.549 11.302 2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.688 12.850 2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.412 12.739 2.011 1.00 0.00 H new ATOM 486 N ALA A 35 -6.087 10.732 -1.328 1.00 0.00 N ATOM 487 CA ALA A 35 -7.016 9.842 -2.013 1.00 0.00 C ATOM 488 C ALA A 35 -6.805 8.393 -1.586 1.00 0.00 C ATOM 489 O ALA A 35 -5.706 7.984 -1.213 1.00 0.00 O ATOM 490 CB ALA A 35 -6.860 9.977 -3.521 1.00 0.00 C ATOM 0 H ALA A 35 -5.434 11.217 -1.944 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.029 10.131 -1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.560 9.307 -4.021 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.068 11.005 -3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.841 9.716 -3.806 1.00 0.00 H new ATOM 496 N PRO A 36 -7.883 7.597 -1.640 1.00 0.00 N ATOM 497 CA PRO A 36 -7.842 6.182 -1.263 1.00 0.00 C ATOM 498 C PRO A 36 -7.048 5.339 -2.256 1.00 0.00 C ATOM 499 O PRO A 36 -7.346 5.325 -3.449 1.00 0.00 O ATOM 500 CB PRO A 36 -9.315 5.768 -1.269 1.00 0.00 C ATOM 501 CG PRO A 36 -9.970 6.718 -2.212 1.00 0.00 C ATOM 502 CD PRO A 36 -9.226 8.017 -2.075 1.00 0.00 C ATOM 0 HA PRO A 36 -7.347 6.032 -0.303 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.435 4.736 -1.599 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.750 5.836 -0.272 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.922 6.347 -3.236 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.025 6.845 -1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.191 8.561 -3.019 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.697 8.675 -1.345 1.00 0.00 H new ATOM 510 N GLY A 37 -6.036 4.637 -1.754 1.00 0.00 N ATOM 511 CA GLY A 37 -5.216 3.802 -2.612 1.00 0.00 C ATOM 512 C GLY A 37 -6.015 3.154 -3.726 1.00 0.00 C ATOM 513 O GLY A 37 -6.827 2.262 -3.480 1.00 0.00 O ATOM 0 H GLY A 37 -5.770 4.632 -0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.418 4.405 -3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.740 3.026 -2.012 1.00 0.00 H new ATOM 517 N CYS A 38 -5.784 3.604 -4.955 1.00 0.00 N ATOM 518 CA CYS A 38 -6.490 3.064 -6.112 1.00 0.00 C ATOM 519 C CYS A 38 -6.213 1.572 -6.270 1.00 0.00 C ATOM 520 O CYS A 38 -7.077 0.811 -6.709 1.00 0.00 O ATOM 521 CB CYS A 38 -6.074 3.808 -7.382 1.00 0.00 C ATOM 522 SG CYS A 38 -4.273 3.992 -7.580 1.00 0.00 S ATOM 0 H CYS A 38 -5.114 4.341 -5.176 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.559 3.202 -5.951 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.472 3.278 -8.247 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.531 4.798 -7.377 1.00 0.00 H new ATOM 527 N THR A 39 -5.003 1.158 -5.909 1.00 0.00 N ATOM 528 CA THR A 39 -4.611 -0.242 -6.010 1.00 0.00 C ATOM 529 C THR A 39 -5.650 -1.152 -5.366 1.00 0.00 C ATOM 530 O THR A 39 -5.857 -2.284 -5.806 1.00 0.00 O ATOM 531 CB THR A 39 -3.243 -0.492 -5.347 1.00 0.00 C ATOM 532 OG1 THR A 39 -3.263 -0.025 -3.993 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.133 0.209 -6.114 1.00 0.00 C ATOM 0 H THR A 39 -4.276 1.773 -5.543 1.00 0.00 H new ATOM 0 HA THR A 39 -4.539 -0.474 -7.073 1.00 0.00 H new ATOM 0 HB THR A 39 -3.049 -1.565 -5.359 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.793 0.833 -3.936 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.177 0.018 -5.627 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.102 -0.169 -7.136 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.324 1.282 -6.130 1.00 0.00 H new ATOM 541 N LEU A 40 -6.302 -0.651 -4.323 1.00 0.00 N ATOM 542 CA LEU A 40 -7.322 -1.420 -3.618 1.00 0.00 C ATOM 543 C LEU A 40 -8.125 -2.278 -4.589 1.00 0.00 C ATOM 544 O LEU A 40 -8.318 -1.908 -5.747 1.00 0.00 O ATOM 545 CB LEU A 40 -8.258 -0.482 -2.853 1.00 0.00 C ATOM 546 CG LEU A 40 -9.237 0.328 -3.703 1.00 0.00 C ATOM 547 CD1 LEU A 40 -10.533 -0.440 -3.903 1.00 0.00 C ATOM 548 CD2 LEU A 40 -9.510 1.680 -3.060 1.00 0.00 C ATOM 0 H LEU A 40 -6.143 0.284 -3.947 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.820 -2.079 -2.910 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.831 -1.075 -2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.650 0.213 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.785 0.497 -4.680 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -11.217 0.153 -4.510 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -10.323 -1.383 -4.408 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.990 -0.642 -2.934 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -10.209 2.243 -3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.941 1.532 -2.070 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.576 2.235 -2.970 1.00 0.00 H new ATOM 560 N TRP A 41 -8.594 -3.425 -4.109 1.00 0.00 N ATOM 561 CA TRP A 41 -9.379 -4.335 -4.935 1.00 0.00 C ATOM 562 C TRP A 41 -10.872 -4.121 -4.712 1.00 0.00 C ATOM 563 O TRP A 41 -11.276 -3.456 -3.759 1.00 0.00 O ATOM 564 CB TRP A 41 -9.008 -5.786 -4.625 1.00 0.00 C ATOM 565 CG TRP A 41 -9.522 -6.261 -3.299 1.00 0.00 C ATOM 566 CD1 TRP A 41 -10.812 -6.579 -2.987 1.00 0.00 C ATOM 567 CD2 TRP A 41 -8.756 -6.469 -2.108 1.00 0.00 C ATOM 568 NE1 TRP A 41 -10.895 -6.973 -1.673 1.00 0.00 N ATOM 569 CE2 TRP A 41 -9.647 -6.914 -1.112 1.00 0.00 C ATOM 570 CE3 TRP A 41 -7.404 -6.324 -1.785 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -9.228 -7.214 0.182 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -6.989 -6.623 -0.502 1.00 0.00 C ATOM 573 CH2 TRP A 41 -7.898 -7.063 0.469 1.00 0.00 C ATOM 0 H TRP A 41 -8.444 -3.746 -3.153 1.00 0.00 H new ATOM 0 HA TRP A 41 -9.153 -4.125 -5.980 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -9.402 -6.430 -5.411 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -7.923 -5.888 -4.644 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -11.645 -6.528 -3.672 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -11.748 -7.262 -1.194 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -6.696 -5.984 -2.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -9.927 -7.553 0.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.946 -6.516 -0.243 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -7.542 -7.288 1.464 1.00 0.00 H new ATOM 584 N GLU A 42 -11.686 -4.688 -5.597 1.00 0.00 N ATOM 585 CA GLU A 42 -13.135 -4.558 -5.496 1.00 0.00 C ATOM 586 C GLU A 42 -13.828 -5.849 -5.921 1.00 0.00 C ATOM 587 O GLU A 42 -13.543 -6.397 -6.985 1.00 0.00 O ATOM 588 CB GLU A 42 -13.626 -3.394 -6.359 1.00 0.00 C ATOM 589 CG GLU A 42 -13.064 -2.046 -5.940 1.00 0.00 C ATOM 590 CD GLU A 42 -13.710 -0.890 -6.680 1.00 0.00 C ATOM 591 OE1 GLU A 42 -14.741 -0.377 -6.199 1.00 0.00 O ATOM 592 OE2 GLU A 42 -13.181 -0.498 -7.742 1.00 0.00 O ATOM 0 H GLU A 42 -11.367 -5.242 -6.392 1.00 0.00 H new ATOM 0 HA GLU A 42 -13.385 -4.359 -4.454 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -13.356 -3.584 -7.398 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -14.714 -3.354 -6.315 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -13.209 -1.913 -4.868 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -11.989 -2.033 -6.120 1.00 0.00 H new ATOM 599 N ALA A 43 -14.739 -6.327 -5.080 1.00 0.00 N ATOM 600 CA ALA A 43 -15.476 -7.552 -5.368 1.00 0.00 C ATOM 601 C ALA A 43 -16.817 -7.246 -6.026 1.00 0.00 C ATOM 602 O ALA A 43 -17.484 -6.272 -5.674 1.00 0.00 O ATOM 603 CB ALA A 43 -15.682 -8.356 -4.093 1.00 0.00 C ATOM 0 H ALA A 43 -14.985 -5.885 -4.194 1.00 0.00 H new ATOM 0 HA ALA A 43 -14.886 -8.145 -6.067 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -16.233 -9.268 -4.323 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -14.713 -8.616 -3.666 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -16.247 -7.761 -3.375 1.00 0.00 H new ATOM 609 N TYR A 44 -17.206 -8.081 -6.983 1.00 0.00 N ATOM 610 CA TYR A 44 -18.466 -7.897 -7.692 1.00 0.00 C ATOM 611 C TYR A 44 -19.584 -8.702 -7.035 1.00 0.00 C ATOM 612 O TYR A 44 -19.352 -9.789 -6.505 1.00 0.00 O ATOM 613 CB TYR A 44 -18.317 -8.312 -9.156 1.00 0.00 C ATOM 614 CG TYR A 44 -17.969 -9.772 -9.339 1.00 0.00 C ATOM 615 CD1 TYR A 44 -16.662 -10.220 -9.184 1.00 0.00 C ATOM 616 CD2 TYR A 44 -18.946 -10.705 -9.666 1.00 0.00 C ATOM 617 CE1 TYR A 44 -16.339 -11.553 -9.351 1.00 0.00 C ATOM 618 CE2 TYR A 44 -18.632 -12.040 -9.834 1.00 0.00 C ATOM 619 CZ TYR A 44 -17.328 -12.458 -9.675 1.00 0.00 C ATOM 620 OH TYR A 44 -17.010 -13.787 -9.841 1.00 0.00 O ATOM 0 H TYR A 44 -16.666 -8.892 -7.285 1.00 0.00 H new ATOM 0 HA TYR A 44 -18.728 -6.840 -7.646 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -19.248 -8.100 -9.681 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -17.543 -7.702 -9.621 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -15.886 -9.514 -8.929 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -19.969 -10.381 -9.791 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -15.318 -11.884 -9.229 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -19.403 -12.752 -10.088 1.00 0.00 H new ATOM 0 HH TYR A 44 -17.820 -14.291 -10.066 1.00 0.00 H new ATOM 630 N SER A 45 -20.797 -8.159 -7.073 1.00 0.00 N ATOM 631 CA SER A 45 -21.950 -8.824 -6.480 1.00 0.00 C ATOM 632 C SER A 45 -22.937 -9.265 -7.556 1.00 0.00 C ATOM 633 O SER A 45 -23.659 -8.448 -8.126 1.00 0.00 O ATOM 634 CB SER A 45 -22.647 -7.891 -5.486 1.00 0.00 C ATOM 635 OG SER A 45 -21.868 -7.720 -4.315 1.00 0.00 O ATOM 0 H SER A 45 -21.006 -7.261 -7.508 1.00 0.00 H new ATOM 0 HA SER A 45 -21.595 -9.709 -5.952 1.00 0.00 H new ATOM 0 HB2 SER A 45 -22.823 -6.922 -5.954 1.00 0.00 H new ATOM 0 HB3 SER A 45 -23.622 -8.300 -5.221 1.00 0.00 H new ATOM 0 HG SER A 45 -22.334 -7.119 -3.697 1.00 0.00 H new ATOM 641 N GLY A 46 -22.961 -10.567 -7.830 1.00 0.00 N ATOM 642 CA GLY A 46 -23.861 -11.096 -8.837 1.00 0.00 C ATOM 643 C GLY A 46 -23.214 -12.174 -9.685 1.00 0.00 C ATOM 644 O GLY A 46 -21.993 -12.229 -9.830 1.00 0.00 O ATOM 0 H GLY A 46 -22.373 -11.264 -7.372 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -24.747 -11.504 -8.350 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -24.197 -10.284 -9.482 1.00 0.00 H new ATOM 648 N PRO A 47 -24.043 -13.057 -10.259 1.00 0.00 N ATOM 649 CA PRO A 47 -23.566 -14.156 -11.106 1.00 0.00 C ATOM 650 C PRO A 47 -23.009 -13.663 -12.437 1.00 0.00 C ATOM 651 O PRO A 47 -23.523 -12.708 -13.019 1.00 0.00 O ATOM 652 CB PRO A 47 -24.822 -15.002 -11.330 1.00 0.00 C ATOM 653 CG PRO A 47 -25.954 -14.048 -11.164 1.00 0.00 C ATOM 654 CD PRO A 47 -25.509 -13.052 -10.129 1.00 0.00 C ATOM 0 HA PRO A 47 -22.745 -14.703 -10.641 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -24.825 -15.451 -12.323 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -24.883 -15.818 -10.610 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -26.188 -13.553 -12.106 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -26.857 -14.567 -10.843 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -25.926 -12.063 -10.318 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -25.825 -13.345 -9.128 1.00 0.00 H new ATOM 662 N SER A 48 -21.958 -14.322 -12.914 1.00 0.00 N ATOM 663 CA SER A 48 -21.330 -13.949 -14.176 1.00 0.00 C ATOM 664 C SER A 48 -21.802 -14.857 -15.307 1.00 0.00 C ATOM 665 O SER A 48 -21.009 -15.286 -16.145 1.00 0.00 O ATOM 666 CB SER A 48 -19.807 -14.018 -14.052 1.00 0.00 C ATOM 667 OG SER A 48 -19.178 -13.212 -15.035 1.00 0.00 O ATOM 0 H SER A 48 -21.523 -15.117 -12.446 1.00 0.00 H new ATOM 0 HA SER A 48 -21.622 -12.925 -14.410 1.00 0.00 H new ATOM 0 HB2 SER A 48 -19.505 -13.688 -13.058 1.00 0.00 H new ATOM 0 HB3 SER A 48 -19.477 -15.051 -14.159 1.00 0.00 H new ATOM 0 HG SER A 48 -19.482 -13.485 -15.926 1.00 0.00 H new ATOM 673 N SER A 49 -23.099 -15.145 -15.324 1.00 0.00 N ATOM 674 CA SER A 49 -23.677 -16.007 -16.349 1.00 0.00 C ATOM 675 C SER A 49 -23.494 -15.397 -17.736 1.00 0.00 C ATOM 676 O SER A 49 -23.017 -16.056 -18.658 1.00 0.00 O ATOM 677 CB SER A 49 -25.164 -16.237 -16.072 1.00 0.00 C ATOM 678 OG SER A 49 -25.356 -16.895 -14.833 1.00 0.00 O ATOM 0 H SER A 49 -23.770 -14.794 -14.640 1.00 0.00 H new ATOM 0 HA SER A 49 -23.157 -16.965 -16.320 1.00 0.00 H new ATOM 0 HB2 SER A 49 -25.688 -15.281 -16.065 1.00 0.00 H new ATOM 0 HB3 SER A 49 -25.599 -16.833 -16.875 1.00 0.00 H new ATOM 0 HG SER A 49 -26.314 -17.029 -14.679 1.00 0.00 H new ATOM 684 N GLY A 50 -23.880 -14.132 -17.875 1.00 0.00 N ATOM 685 CA GLY A 50 -23.752 -13.453 -19.152 1.00 0.00 C ATOM 686 C GLY A 50 -25.056 -12.830 -19.610 1.00 0.00 C ATOM 687 O GLY A 50 -25.192 -12.532 -20.797 1.00 0.00 O ATOM 0 H GLY A 50 -24.279 -13.565 -17.126 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -22.990 -12.677 -19.073 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -23.408 -14.162 -19.904 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.810 6.235 -7.403 1.00 0.00 ZN