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+ -126:sc= 0.0945 (180deg=0) USER MOD Single : A 2 SER OG : rot 18:sc= 0.44 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 ASN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 10 HIS : no HD1:sc= -0.405 K(o=-0.41,f=-0.95) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00521 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.55 X(o=-0.55,f=-0.39) USER MOD Single : A 30 GLN : amide:sc= -3.11! C(o=-3.1!,f=-6.6!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 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 -79:sc= 1.02 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 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.808 -16.296 13.003 1.00 0.00 N ATOM 2 CA GLY A 1 21.960 -15.732 14.036 1.00 0.00 C ATOM 3 C GLY A 1 21.081 -14.610 13.517 1.00 0.00 C ATOM 4 O GLY A 1 21.258 -14.146 12.391 1.00 0.00 O ATOM 0 H1 GLY A 1 22.666 -17.325 12.961 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.562 -15.875 12.084 1.00 0.00 H new ATOM 0 H3 GLY A 1 23.804 -16.092 13.222 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.331 -16.518 14.455 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.583 -15.356 14.848 1.00 0.00 H new ATOM 8 N SER A 2 20.130 -14.176 14.338 1.00 0.00 N ATOM 9 CA SER A 2 19.218 -13.106 13.953 1.00 0.00 C ATOM 10 C SER A 2 19.921 -11.752 13.991 1.00 0.00 C ATOM 11 O SER A 2 20.483 -11.362 15.014 1.00 0.00 O ATOM 12 CB SER A 2 18.001 -13.088 14.879 1.00 0.00 C ATOM 13 OG SER A 2 18.369 -12.725 16.198 1.00 0.00 O ATOM 0 H SER A 2 19.971 -14.549 15.274 1.00 0.00 H new ATOM 0 HA SER A 2 18.886 -13.294 12.932 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.261 -12.384 14.498 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.532 -14.072 14.887 1.00 0.00 H new ATOM 0 HG SER A 2 19.250 -12.296 16.185 1.00 0.00 H new ATOM 19 N SER A 3 19.885 -11.042 12.868 1.00 0.00 N ATOM 20 CA SER A 3 20.521 -9.734 12.771 1.00 0.00 C ATOM 21 C SER A 3 19.499 -8.658 12.415 1.00 0.00 C ATOM 22 O SER A 3 18.492 -8.932 11.763 1.00 0.00 O ATOM 23 CB SER A 3 21.634 -9.762 11.722 1.00 0.00 C ATOM 24 OG SER A 3 21.156 -10.259 10.484 1.00 0.00 O ATOM 0 H SER A 3 19.422 -11.351 12.013 1.00 0.00 H new ATOM 0 HA SER A 3 20.952 -9.494 13.743 1.00 0.00 H new ATOM 0 HB2 SER A 3 22.033 -8.757 11.584 1.00 0.00 H new ATOM 0 HB3 SER A 3 22.455 -10.386 12.075 1.00 0.00 H new ATOM 0 HG SER A 3 21.886 -10.265 9.830 1.00 0.00 H new ATOM 30 N GLY A 4 19.766 -7.430 12.851 1.00 0.00 N ATOM 31 CA GLY A 4 18.861 -6.330 12.570 1.00 0.00 C ATOM 32 C GLY A 4 18.437 -6.286 11.117 1.00 0.00 C ATOM 33 O GLY A 4 19.192 -5.838 10.256 1.00 0.00 O ATOM 0 H GLY A 4 20.592 -7.178 13.393 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.977 -6.421 13.201 1.00 0.00 H new ATOM 0 HA3 GLY A 4 19.345 -5.389 12.833 1.00 0.00 H new ATOM 37 N SER A 5 17.222 -6.754 10.842 1.00 0.00 N ATOM 38 CA SER A 5 16.700 -6.770 9.480 1.00 0.00 C ATOM 39 C SER A 5 15.401 -5.977 9.388 1.00 0.00 C ATOM 40 O SER A 5 14.697 -5.797 10.382 1.00 0.00 O ATOM 41 CB SER A 5 16.466 -8.210 9.019 1.00 0.00 C ATOM 42 OG SER A 5 15.580 -8.888 9.895 1.00 0.00 O ATOM 0 H SER A 5 16.582 -7.126 11.544 1.00 0.00 H new ATOM 0 HA SER A 5 17.438 -6.302 8.828 1.00 0.00 H new ATOM 0 HB2 SER A 5 16.055 -8.210 8.009 1.00 0.00 H new ATOM 0 HB3 SER A 5 17.417 -8.741 8.976 1.00 0.00 H new ATOM 0 HG SER A 5 15.445 -9.805 9.578 1.00 0.00 H new ATOM 48 N SER A 6 15.089 -5.503 8.186 1.00 0.00 N ATOM 49 CA SER A 6 13.876 -4.724 7.963 1.00 0.00 C ATOM 50 C SER A 6 12.673 -5.391 8.621 1.00 0.00 C ATOM 51 O SER A 6 12.595 -6.616 8.702 1.00 0.00 O ATOM 52 CB SER A 6 13.623 -4.555 6.463 1.00 0.00 C ATOM 53 OG SER A 6 12.552 -3.658 6.225 1.00 0.00 O ATOM 0 H SER A 6 15.659 -5.645 7.352 1.00 0.00 H new ATOM 0 HA SER A 6 14.016 -3.742 8.414 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.526 -4.185 5.978 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.396 -5.524 6.018 1.00 0.00 H new ATOM 0 HG SER A 6 12.411 -3.565 5.260 1.00 0.00 H new ATOM 59 N GLY A 7 11.735 -4.575 9.091 1.00 0.00 N ATOM 60 CA GLY A 7 10.548 -5.103 9.737 1.00 0.00 C ATOM 61 C GLY A 7 9.637 -5.833 8.770 1.00 0.00 C ATOM 62 O GLY A 7 10.098 -6.398 7.779 1.00 0.00 O ATOM 0 H GLY A 7 11.776 -3.557 9.036 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.845 -5.783 10.535 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.998 -4.286 10.203 1.00 0.00 H new ATOM 66 N ASN A 8 8.340 -5.824 9.059 1.00 0.00 N ATOM 67 CA ASN A 8 7.362 -6.492 8.207 1.00 0.00 C ATOM 68 C ASN A 8 7.265 -5.806 6.849 1.00 0.00 C ATOM 69 O ASN A 8 7.490 -4.602 6.716 1.00 0.00 O ATOM 70 CB ASN A 8 5.990 -6.506 8.884 1.00 0.00 C ATOM 71 CG ASN A 8 5.866 -7.609 9.916 1.00 0.00 C ATOM 72 OD1 ASN A 8 5.935 -8.793 9.588 1.00 0.00 O ATOM 73 ND2 ASN A 8 5.681 -7.224 11.174 1.00 0.00 N ATOM 0 H ASN A 8 7.941 -5.362 9.876 1.00 0.00 H new ATOM 0 HA ASN A 8 7.693 -7.519 8.052 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.814 -5.543 9.363 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.216 -6.632 8.127 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.590 -7.921 11.913 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.630 -6.231 11.401 1.00 0.00 H new ATOM 80 N PRO A 9 6.921 -6.587 5.813 1.00 0.00 N ATOM 81 CA PRO A 9 6.784 -6.076 4.446 1.00 0.00 C ATOM 82 C PRO A 9 5.573 -5.164 4.287 1.00 0.00 C ATOM 83 O PRO A 9 4.481 -5.477 4.762 1.00 0.00 O ATOM 84 CB PRO A 9 6.612 -7.346 3.609 1.00 0.00 C ATOM 85 CG PRO A 9 6.047 -8.349 4.554 1.00 0.00 C ATOM 86 CD PRO A 9 6.638 -8.029 5.899 1.00 0.00 C ATOM 0 HA PRO A 9 7.638 -5.467 4.150 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.943 -7.176 2.765 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.564 -7.681 3.198 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.959 -8.290 4.582 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.303 -9.363 4.246 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.942 -8.254 6.707 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.544 -8.606 6.087 1.00 0.00 H new ATOM 94 N HIS A 10 5.773 -4.035 3.615 1.00 0.00 N ATOM 95 CA HIS A 10 4.695 -3.076 3.393 1.00 0.00 C ATOM 96 C HIS A 10 3.863 -3.469 2.176 1.00 0.00 C ATOM 97 O HIS A 10 3.435 -2.613 1.401 1.00 0.00 O ATOM 98 CB HIS A 10 5.265 -1.670 3.203 1.00 0.00 C ATOM 99 CG HIS A 10 6.448 -1.622 2.285 1.00 0.00 C ATOM 100 ND1 HIS A 10 6.396 -2.033 0.970 1.00 0.00 N ATOM 101 CD2 HIS A 10 7.718 -1.206 2.498 1.00 0.00 C ATOM 102 CE1 HIS A 10 7.585 -1.874 0.414 1.00 0.00 C ATOM 103 NE2 HIS A 10 8.405 -1.374 1.321 1.00 0.00 N ATOM 0 H HIS A 10 6.670 -3.761 3.215 1.00 0.00 H new ATOM 0 HA HIS A 10 4.049 -3.082 4.271 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.483 -1.020 2.809 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.553 -1.269 4.175 1.00 0.00 H new ATOM 0 HD2 HIS A 10 8.117 -0.815 3.422 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.842 -2.112 -0.608 1.00 0.00 H new ATOM 0 HE2 HIS A 10 9.389 -1.149 1.171 1.00 0.00 H new ATOM 111 N LEU A 11 3.638 -4.768 2.014 1.00 0.00 N ATOM 112 CA LEU A 11 2.856 -5.274 0.891 1.00 0.00 C ATOM 113 C LEU A 11 1.367 -5.027 1.107 1.00 0.00 C ATOM 114 O LEU A 11 0.670 -4.549 0.212 1.00 0.00 O ATOM 115 CB LEU A 11 3.114 -6.770 0.697 1.00 0.00 C ATOM 116 CG LEU A 11 2.298 -7.456 -0.398 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.879 -7.148 -1.769 1.00 0.00 C ATOM 118 CD2 LEU A 11 2.247 -8.959 -0.163 1.00 0.00 C ATOM 0 H LEU A 11 3.986 -5.490 2.645 1.00 0.00 H new ATOM 0 HA LEU A 11 3.167 -4.738 -0.006 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.172 -6.910 0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.916 -7.278 1.641 1.00 0.00 H new ATOM 0 HG LEU A 11 1.280 -7.068 -0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.285 -7.645 -2.536 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.862 -6.071 -1.938 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.907 -7.507 -1.817 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.662 -9.431 -0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.259 -9.363 -0.171 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.783 -9.161 0.803 1.00 0.00 H new ATOM 130 N LEU A 12 0.887 -5.354 2.301 1.00 0.00 N ATOM 131 CA LEU A 12 -0.521 -5.165 2.637 1.00 0.00 C ATOM 132 C LEU A 12 -0.938 -3.712 2.438 1.00 0.00 C ATOM 133 O LEU A 12 -1.773 -3.405 1.587 1.00 0.00 O ATOM 134 CB LEU A 12 -0.781 -5.589 4.084 1.00 0.00 C ATOM 135 CG LEU A 12 -0.511 -7.058 4.412 1.00 0.00 C ATOM 136 CD1 LEU A 12 -0.557 -7.286 5.915 1.00 0.00 C ATOM 137 CD2 LEU A 12 -1.514 -7.955 3.703 1.00 0.00 C ATOM 0 H LEU A 12 1.451 -5.751 3.053 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.116 -5.789 1.969 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.165 -4.972 4.738 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.821 -5.369 4.325 1.00 0.00 H new ATOM 0 HG LEU A 12 0.488 -7.313 4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.363 -8.337 6.130 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.201 -6.670 6.400 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.542 -7.014 6.294 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.307 -8.997 3.948 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.523 -7.700 4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.432 -7.812 2.626 1.00 0.00 H new ATOM 149 N VAL A 13 -0.350 -2.819 3.229 1.00 0.00 N ATOM 150 CA VAL A 13 -0.658 -1.396 3.137 1.00 0.00 C ATOM 151 C VAL A 13 -0.820 -0.962 1.685 1.00 0.00 C ATOM 152 O VAL A 13 0.053 -1.201 0.852 1.00 0.00 O ATOM 153 CB VAL A 13 0.439 -0.541 3.798 1.00 0.00 C ATOM 154 CG1 VAL A 13 0.400 -0.697 5.311 1.00 0.00 C ATOM 155 CG2 VAL A 13 1.809 -0.916 3.250 1.00 0.00 C ATOM 0 H VAL A 13 0.342 -3.056 3.940 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.598 -1.240 3.667 1.00 0.00 H new ATOM 0 HB VAL A 13 0.252 0.506 3.560 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.182 -0.085 5.760 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.572 -0.375 5.685 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.561 -1.743 5.573 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.573 -0.302 3.728 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.008 -1.968 3.456 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.829 -0.747 2.173 1.00 0.00 H new ATOM 165 N LYS A 14 -1.946 -0.321 1.388 1.00 0.00 N ATOM 166 CA LYS A 14 -2.224 0.150 0.037 1.00 0.00 C ATOM 167 C LYS A 14 -1.231 1.232 -0.379 1.00 0.00 C ATOM 168 O LYS A 14 -0.370 1.631 0.406 1.00 0.00 O ATOM 169 CB LYS A 14 -3.652 0.693 -0.052 1.00 0.00 C ATOM 170 CG LYS A 14 -4.721 -0.369 0.142 1.00 0.00 C ATOM 171 CD LYS A 14 -6.052 0.245 0.543 1.00 0.00 C ATOM 172 CE LYS A 14 -7.011 -0.807 1.079 1.00 0.00 C ATOM 173 NZ LYS A 14 -6.799 -1.063 2.530 1.00 0.00 N ATOM 0 H LYS A 14 -2.681 -0.116 2.065 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.119 -0.695 -0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.783 1.470 0.701 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.792 1.164 -1.025 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.844 -0.935 -0.781 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.399 -1.074 0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.887 1.010 1.302 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.499 0.742 -0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.038 -0.480 0.914 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.879 -1.735 0.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.472 -1.786 2.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.827 -1.399 2.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.950 -0.183 3.063 1.00 0.00 H new ATOM 187 N TYR A 15 -1.360 1.703 -1.614 1.00 0.00 N ATOM 188 CA TYR A 15 -0.473 2.737 -2.133 1.00 0.00 C ATOM 189 C TYR A 15 -0.938 3.215 -3.504 1.00 0.00 C ATOM 190 O TYR A 15 -1.791 2.592 -4.136 1.00 0.00 O ATOM 191 CB TYR A 15 0.961 2.211 -2.221 1.00 0.00 C ATOM 192 CG TYR A 15 1.277 1.533 -3.535 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.731 0.294 -3.848 1.00 0.00 C ATOM 194 CD2 TYR A 15 2.119 2.131 -4.465 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.017 -0.331 -5.047 1.00 0.00 C ATOM 196 CE2 TYR A 15 2.409 1.515 -5.666 1.00 0.00 C ATOM 197 CZ TYR A 15 1.856 0.284 -5.953 1.00 0.00 C ATOM 198 OH TYR A 15 2.142 -0.334 -7.149 1.00 0.00 O ATOM 0 H TYR A 15 -2.070 1.385 -2.274 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.500 3.583 -1.446 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.653 3.040 -2.074 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.131 1.506 -1.408 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.072 -0.189 -3.142 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.554 3.095 -4.244 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.586 -1.295 -5.273 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.065 1.994 -6.377 1.00 0.00 H new ATOM 0 HH TYR A 15 2.747 0.232 -7.673 1.00 0.00 H new ATOM 208 N HIS A 16 -0.369 4.328 -3.961 1.00 0.00 N ATOM 209 CA HIS A 16 -0.722 4.890 -5.259 1.00 0.00 C ATOM 210 C HIS A 16 0.391 4.655 -6.275 1.00 0.00 C ATOM 211 O HIS A 16 1.549 4.988 -6.029 1.00 0.00 O ATOM 212 CB HIS A 16 -1.003 6.387 -5.130 1.00 0.00 C ATOM 213 CG HIS A 16 -2.360 6.698 -4.577 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.517 6.597 -5.321 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.741 7.106 -3.344 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.551 6.932 -4.570 1.00 0.00 C ATOM 217 NE2 HIS A 16 -4.107 7.244 -3.365 1.00 0.00 N ATOM 0 H HIS A 16 0.338 4.857 -3.451 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.623 4.387 -5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.246 6.836 -4.487 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.904 6.852 -6.111 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.092 7.289 -2.501 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.583 6.948 -4.887 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.685 7.539 -2.578 1.00 0.00 H new ATOM 225 N SER A 17 0.030 4.076 -7.417 1.00 0.00 N ATOM 226 CA SER A 17 1.000 3.791 -8.468 1.00 0.00 C ATOM 227 C SER A 17 1.256 5.031 -9.321 1.00 0.00 C ATOM 228 O SER A 17 1.377 4.943 -10.542 1.00 0.00 O ATOM 229 CB SER A 17 0.505 2.644 -9.351 1.00 0.00 C ATOM 230 OG SER A 17 -0.825 2.870 -9.782 1.00 0.00 O ATOM 0 H SER A 17 -0.926 3.796 -7.637 1.00 0.00 H new ATOM 0 HA SER A 17 1.937 3.497 -7.994 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.158 2.540 -10.217 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.557 1.706 -8.798 1.00 0.00 H new ATOM 0 HG SER A 17 -1.117 2.124 -10.346 1.00 0.00 H new ATOM 236 N GLY A 18 1.338 6.185 -8.667 1.00 0.00 N ATOM 237 CA GLY A 18 1.578 7.426 -9.379 1.00 0.00 C ATOM 238 C GLY A 18 1.904 8.576 -8.447 1.00 0.00 C ATOM 239 O GLY A 18 1.830 8.435 -7.226 1.00 0.00 O ATOM 0 H GLY A 18 1.242 6.283 -7.656 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.401 7.286 -10.080 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.697 7.679 -9.969 1.00 0.00 H new ATOM 243 N PHE A 19 2.269 9.717 -9.023 1.00 0.00 N ATOM 244 CA PHE A 19 2.611 10.895 -8.235 1.00 0.00 C ATOM 245 C PHE A 19 1.534 11.969 -8.368 1.00 0.00 C ATOM 246 O PHE A 19 0.678 11.900 -9.250 1.00 0.00 O ATOM 247 CB PHE A 19 3.964 11.457 -8.678 1.00 0.00 C ATOM 248 CG PHE A 19 5.092 10.474 -8.544 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.285 9.486 -9.495 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.960 10.540 -7.465 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.323 8.582 -9.374 1.00 0.00 C ATOM 252 CE2 PHE A 19 7.000 9.638 -7.339 1.00 0.00 C ATOM 253 CZ PHE A 19 7.181 8.657 -8.294 1.00 0.00 C ATOM 0 H PHE A 19 2.335 9.850 -10.032 1.00 0.00 H new ATOM 0 HA PHE A 19 2.675 10.595 -7.189 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.893 11.778 -9.717 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.192 12.343 -8.086 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.617 9.421 -10.341 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.822 11.304 -6.715 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.463 7.817 -10.123 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.670 9.700 -6.494 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.992 7.950 -8.197 1.00 0.00 H new ATOM 263 N PHE A 20 1.585 12.961 -7.485 1.00 0.00 N ATOM 264 CA PHE A 20 0.613 14.048 -7.501 1.00 0.00 C ATOM 265 C PHE A 20 1.154 15.248 -8.273 1.00 0.00 C ATOM 266 O PHE A 20 1.953 16.028 -7.754 1.00 0.00 O ATOM 267 CB PHE A 20 0.259 14.466 -6.072 1.00 0.00 C ATOM 268 CG PHE A 20 -1.049 15.197 -5.968 1.00 0.00 C ATOM 269 CD1 PHE A 20 -2.249 14.522 -6.123 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.078 16.559 -5.715 1.00 0.00 C ATOM 271 CE1 PHE A 20 -3.455 15.191 -6.028 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.281 17.233 -5.618 1.00 0.00 C ATOM 273 CZ PHE A 20 -3.470 16.549 -5.776 1.00 0.00 C ATOM 0 H PHE A 20 2.288 13.035 -6.750 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.287 13.690 -8.001 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.221 13.578 -5.441 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.053 15.101 -5.680 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.242 13.460 -6.320 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.151 17.100 -5.592 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.383 14.653 -6.151 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.291 18.294 -5.419 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.410 17.075 -5.703 1.00 0.00 H new ATOM 283 N VAL A 21 0.712 15.389 -9.520 1.00 0.00 N ATOM 284 CA VAL A 21 1.150 16.494 -10.365 1.00 0.00 C ATOM 285 C VAL A 21 -0.039 17.297 -10.880 1.00 0.00 C ATOM 286 O VAL A 21 -1.076 16.735 -11.232 1.00 0.00 O ATOM 287 CB VAL A 21 1.973 15.989 -11.565 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.404 17.153 -12.445 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.180 15.195 -11.088 1.00 0.00 C ATOM 0 H VAL A 21 0.052 14.752 -9.966 1.00 0.00 H new ATOM 0 HA VAL A 21 1.778 17.136 -9.747 1.00 0.00 H new ATOM 0 HB VAL A 21 1.345 15.327 -12.161 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.984 16.777 -13.288 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.522 17.675 -12.816 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.015 17.843 -11.863 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.750 14.846 -11.949 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.812 15.831 -10.468 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.844 14.338 -10.504 1.00 0.00 H new ATOM 299 N ASP A 22 0.120 18.615 -10.922 1.00 0.00 N ATOM 300 CA ASP A 22 -0.942 19.497 -11.395 1.00 0.00 C ATOM 301 C ASP A 22 -2.172 19.397 -10.499 1.00 0.00 C ATOM 302 O ASP A 22 -3.300 19.324 -10.984 1.00 0.00 O ATOM 303 CB ASP A 22 -1.316 19.152 -12.837 1.00 0.00 C ATOM 304 CG ASP A 22 -0.445 19.869 -13.849 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.676 19.387 -14.116 1.00 0.00 O ATOM 306 OD2 ASP A 22 -0.884 20.915 -14.374 1.00 0.00 O ATOM 0 H ASP A 22 0.972 19.096 -10.635 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.572 20.522 -11.359 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.228 18.076 -12.984 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.360 19.413 -13.011 1.00 0.00 H new ATOM 311 N GLY A 23 -1.946 19.394 -9.189 1.00 0.00 N ATOM 312 CA GLY A 23 -3.044 19.302 -8.246 1.00 0.00 C ATOM 313 C GLY A 23 -3.896 18.068 -8.468 1.00 0.00 C ATOM 314 O GLY A 23 -5.078 18.048 -8.120 1.00 0.00 O ATOM 0 H GLY A 23 -1.021 19.454 -8.764 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.647 19.288 -7.231 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.668 20.191 -8.332 1.00 0.00 H new ATOM 318 N LYS A 24 -3.298 17.034 -9.051 1.00 0.00 N ATOM 319 CA LYS A 24 -4.008 15.790 -9.320 1.00 0.00 C ATOM 320 C LYS A 24 -3.033 14.626 -9.459 1.00 0.00 C ATOM 321 O LYS A 24 -1.865 14.818 -9.798 1.00 0.00 O ATOM 322 CB LYS A 24 -4.845 15.922 -10.594 1.00 0.00 C ATOM 323 CG LYS A 24 -6.233 16.488 -10.355 1.00 0.00 C ATOM 324 CD LYS A 24 -7.158 16.216 -11.529 1.00 0.00 C ATOM 325 CE LYS A 24 -8.569 16.715 -11.256 1.00 0.00 C ATOM 326 NZ LYS A 24 -9.578 16.011 -12.095 1.00 0.00 N ATOM 0 H LYS A 24 -2.322 17.034 -9.346 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.669 15.589 -8.477 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.317 16.563 -11.300 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.937 14.941 -11.061 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.654 16.050 -9.450 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.164 17.563 -10.187 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.766 16.702 -12.422 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.183 15.146 -11.733 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.808 16.570 -10.202 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.619 17.786 -11.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.526 16.379 -11.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.365 16.170 -13.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.548 14.991 -11.892 1.00 0.00 H new ATOM 340 N PHE A 25 -3.519 13.418 -9.193 1.00 0.00 N ATOM 341 CA PHE A 25 -2.690 12.222 -9.288 1.00 0.00 C ATOM 342 C PHE A 25 -2.513 11.798 -10.744 1.00 0.00 C ATOM 343 O PHE A 25 -3.110 12.381 -11.650 1.00 0.00 O ATOM 344 CB PHE A 25 -3.312 11.079 -8.484 1.00 0.00 C ATOM 345 CG PHE A 25 -2.891 11.063 -7.041 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.561 10.884 -6.696 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.825 11.228 -6.032 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.171 10.869 -5.371 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.440 11.215 -4.705 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.112 11.033 -4.373 1.00 0.00 C ATOM 0 H PHE A 25 -4.483 13.241 -8.910 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.709 12.456 -8.874 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.398 11.157 -8.537 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.038 10.130 -8.945 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.821 10.755 -7.472 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.866 11.368 -6.285 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.131 10.729 -5.115 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.178 11.347 -3.927 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.810 11.019 -3.336 1.00 0.00 H new ATOM 360 N LEU A 26 -1.690 10.777 -10.960 1.00 0.00 N ATOM 361 CA LEU A 26 -1.433 10.274 -12.305 1.00 0.00 C ATOM 362 C LEU A 26 -1.782 8.792 -12.406 1.00 0.00 C ATOM 363 O LEU A 26 -1.834 8.229 -13.500 1.00 0.00 O ATOM 364 CB LEU A 26 0.034 10.490 -12.681 1.00 0.00 C ATOM 365 CG LEU A 26 0.571 11.909 -12.497 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.998 12.011 -13.015 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.327 12.915 -13.203 1.00 0.00 C ATOM 0 H LEU A 26 -1.190 10.282 -10.222 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.065 10.827 -13.000 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.645 9.812 -12.085 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.167 10.205 -13.725 1.00 0.00 H new ATOM 0 HG LEU A 26 0.575 12.140 -11.432 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.364 13.028 -12.876 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.635 11.318 -12.465 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.019 11.760 -14.075 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.071 13.920 -13.061 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.363 12.686 -14.268 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.333 12.861 -12.786 1.00 0.00 H new ATOM 379 N CYS A 27 -2.026 8.166 -11.260 1.00 0.00 N ATOM 380 CA CYS A 27 -2.373 6.751 -11.219 1.00 0.00 C ATOM 381 C CYS A 27 -3.885 6.560 -11.302 1.00 0.00 C ATOM 382 O CYS A 27 -4.379 5.780 -12.117 1.00 0.00 O ATOM 383 CB CYS A 27 -1.836 6.109 -9.938 1.00 0.00 C ATOM 384 SG CYS A 27 -2.247 7.026 -8.418 1.00 0.00 S ATOM 0 H CYS A 27 -1.990 8.617 -10.346 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.915 6.265 -12.080 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.233 5.097 -9.858 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.752 6.021 -10.015 1.00 0.00 H new ATOM 389 N CYS A 28 -4.614 7.276 -10.453 1.00 0.00 N ATOM 390 CA CYS A 28 -6.069 7.186 -10.428 1.00 0.00 C ATOM 391 C CYS A 28 -6.703 8.540 -10.730 1.00 0.00 C ATOM 392 O CYS A 28 -7.885 8.755 -10.464 1.00 0.00 O ATOM 393 CB CYS A 28 -6.546 6.678 -9.066 1.00 0.00 C ATOM 394 SG CYS A 28 -5.762 7.509 -7.647 1.00 0.00 S ATOM 0 H CYS A 28 -4.220 7.926 -9.772 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.378 6.481 -11.199 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.626 6.809 -8.999 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.350 5.608 -9.000 1.00 0.00 H new ATOM 399 N GLN A 29 -5.908 9.449 -11.286 1.00 0.00 N ATOM 400 CA GLN A 29 -6.391 10.782 -11.624 1.00 0.00 C ATOM 401 C GLN A 29 -7.251 11.351 -10.499 1.00 0.00 C ATOM 402 O GLN A 29 -8.117 12.192 -10.733 1.00 0.00 O ATOM 403 CB GLN A 29 -7.195 10.742 -12.925 1.00 0.00 C ATOM 404 CG GLN A 29 -6.421 10.168 -14.100 1.00 0.00 C ATOM 405 CD GLN A 29 -5.073 10.833 -14.292 1.00 0.00 C ATOM 406 OE1 GLN A 29 -4.069 10.167 -14.548 1.00 0.00 O ATOM 407 NE2 GLN A 29 -5.042 12.155 -14.171 1.00 0.00 N ATOM 0 H GLN A 29 -4.927 9.286 -11.512 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.526 11.431 -11.760 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.095 10.148 -12.768 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.520 11.753 -13.173 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.276 9.099 -13.947 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.011 10.282 -15.009 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.898 12.668 -13.958 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.163 12.658 -14.291 1.00 0.00 H new ATOM 416 N GLN A 30 -7.003 10.885 -9.279 1.00 0.00 N ATOM 417 CA GLN A 30 -7.755 11.347 -8.119 1.00 0.00 C ATOM 418 C GLN A 30 -7.285 12.729 -7.679 1.00 0.00 C ATOM 419 O GLN A 30 -6.083 12.993 -7.609 1.00 0.00 O ATOM 420 CB GLN A 30 -7.610 10.355 -6.963 1.00 0.00 C ATOM 421 CG GLN A 30 -8.421 9.082 -7.149 1.00 0.00 C ATOM 422 CD GLN A 30 -8.262 8.115 -5.993 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.343 8.243 -5.183 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.161 7.140 -5.908 1.00 0.00 N ATOM 0 H GLN A 30 -6.288 10.189 -9.069 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.805 11.414 -8.403 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.558 10.093 -6.850 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.919 10.841 -6.037 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.474 9.340 -7.260 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.114 8.592 -8.073 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.906 7.072 -6.601 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.106 6.460 -5.150 1.00 0.00 H new ATOM 433 N SER A 31 -8.237 13.608 -7.385 1.00 0.00 N ATOM 434 CA SER A 31 -7.919 14.966 -6.957 1.00 0.00 C ATOM 435 C SER A 31 -7.560 14.997 -5.474 1.00 0.00 C ATOM 436 O SER A 31 -6.735 15.802 -5.040 1.00 0.00 O ATOM 437 CB SER A 31 -9.102 15.898 -7.227 1.00 0.00 C ATOM 438 OG SER A 31 -8.713 17.257 -7.125 1.00 0.00 O ATOM 0 H SER A 31 -9.235 13.405 -7.435 1.00 0.00 H new ATOM 0 HA SER A 31 -7.057 15.310 -7.529 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.502 15.704 -8.222 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.902 15.691 -6.516 1.00 0.00 H new ATOM 0 HG SER A 31 -9.486 17.833 -7.303 1.00 0.00 H new ATOM 444 N CYS A 32 -8.185 14.115 -4.702 1.00 0.00 N ATOM 445 CA CYS A 32 -7.935 14.040 -3.268 1.00 0.00 C ATOM 446 C CYS A 32 -6.533 13.503 -2.988 1.00 0.00 C ATOM 447 O CYS A 32 -6.269 12.311 -3.147 1.00 0.00 O ATOM 448 CB CYS A 32 -8.978 13.149 -2.591 1.00 0.00 C ATOM 449 SG CYS A 32 -10.597 13.949 -2.354 1.00 0.00 S ATOM 0 H CYS A 32 -8.869 13.441 -5.046 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.009 15.048 -2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.114 12.248 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.595 12.833 -1.621 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.412 13.117 -1.777 1.00 0.00 H new ATOM 454 N LYS A 33 -5.638 14.391 -2.570 1.00 0.00 N ATOM 455 CA LYS A 33 -4.264 14.009 -2.267 1.00 0.00 C ATOM 456 C LYS A 33 -4.224 12.949 -1.170 1.00 0.00 C ATOM 457 O LYS A 33 -3.370 12.063 -1.182 1.00 0.00 O ATOM 458 CB LYS A 33 -3.455 15.235 -1.836 1.00 0.00 C ATOM 459 CG LYS A 33 -1.978 15.138 -2.176 1.00 0.00 C ATOM 460 CD LYS A 33 -1.201 14.414 -1.089 1.00 0.00 C ATOM 461 CE LYS A 33 -0.898 15.332 0.086 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.523 14.566 1.305 1.00 0.00 N ATOM 0 H LYS A 33 -5.840 15.381 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.822 13.589 -3.171 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.872 16.122 -2.314 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.564 15.372 -0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.856 14.613 -3.123 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.569 16.139 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.774 13.554 -0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.268 14.030 -1.502 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.087 16.009 -0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.771 15.949 0.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.324 15.227 2.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.307 13.939 1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.325 13.996 1.110 1.00 0.00 H new ATOM 476 N ALA A 34 -5.154 13.046 -0.226 1.00 0.00 N ATOM 477 CA ALA A 34 -5.227 12.094 0.875 1.00 0.00 C ATOM 478 C ALA A 34 -6.191 10.956 0.554 1.00 0.00 C ATOM 479 O ALA A 34 -6.916 10.480 1.426 1.00 0.00 O ATOM 480 CB ALA A 34 -5.648 12.799 2.156 1.00 0.00 C ATOM 0 H ALA A 34 -5.868 13.774 -0.202 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.235 11.666 1.018 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.698 12.076 2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.920 13.572 2.402 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.628 13.255 2.015 1.00 0.00 H new ATOM 486 N ALA A 35 -6.192 10.526 -0.703 1.00 0.00 N ATOM 487 CA ALA A 35 -7.065 9.443 -1.138 1.00 0.00 C ATOM 488 C ALA A 35 -6.414 8.084 -0.907 1.00 0.00 C ATOM 489 O ALA A 35 -5.191 7.944 -0.927 1.00 0.00 O ATOM 490 CB ALA A 35 -7.427 9.614 -2.606 1.00 0.00 C ATOM 0 H ALA A 35 -5.598 10.911 -1.438 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.977 9.485 -0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.079 8.798 -2.917 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.943 10.564 -2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.519 9.602 -3.208 1.00 0.00 H new ATOM 496 N PRO A 36 -7.247 7.058 -0.681 1.00 0.00 N ATOM 497 CA PRO A 36 -6.772 5.691 -0.441 1.00 0.00 C ATOM 498 C PRO A 36 -6.174 5.057 -1.693 1.00 0.00 C ATOM 499 O PRO A 36 -6.761 5.118 -2.772 1.00 0.00 O ATOM 500 CB PRO A 36 -8.040 4.945 -0.018 1.00 0.00 C ATOM 501 CG PRO A 36 -9.156 5.713 -0.635 1.00 0.00 C ATOM 502 CD PRO A 36 -8.715 7.151 -0.642 1.00 0.00 C ATOM 0 HA PRO A 36 -5.975 5.661 0.302 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.028 3.913 -0.369 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.136 4.911 1.067 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.359 5.362 -1.647 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.077 5.590 -0.065 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.107 7.687 -1.507 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.060 7.681 0.245 1.00 0.00 H new ATOM 510 N GLY A 37 -5.001 4.449 -1.539 1.00 0.00 N ATOM 511 CA GLY A 37 -4.344 3.812 -2.665 1.00 0.00 C ATOM 512 C GLY A 37 -5.324 3.132 -3.601 1.00 0.00 C ATOM 513 O GLY A 37 -5.909 2.104 -3.258 1.00 0.00 O ATOM 0 H GLY A 37 -4.495 4.387 -0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.775 4.559 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.629 3.077 -2.296 1.00 0.00 H new ATOM 517 N CYS A 38 -5.504 3.707 -4.785 1.00 0.00 N ATOM 518 CA CYS A 38 -6.422 3.152 -5.773 1.00 0.00 C ATOM 519 C CYS A 38 -6.192 1.653 -5.948 1.00 0.00 C ATOM 520 O CYS A 38 -7.131 0.891 -6.179 1.00 0.00 O ATOM 521 CB CYS A 38 -6.252 3.864 -7.115 1.00 0.00 C ATOM 522 SG CYS A 38 -4.523 4.002 -7.670 1.00 0.00 S ATOM 0 H CYS A 38 -5.026 4.557 -5.084 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.439 3.307 -5.413 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.824 3.329 -7.873 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.679 4.864 -7.040 1.00 0.00 H new ATOM 527 N THR A 39 -4.935 1.236 -5.835 1.00 0.00 N ATOM 528 CA THR A 39 -4.579 -0.170 -5.981 1.00 0.00 C ATOM 529 C THR A 39 -5.049 -0.983 -4.781 1.00 0.00 C ATOM 530 O THR A 39 -4.555 -0.806 -3.666 1.00 0.00 O ATOM 531 CB THR A 39 -3.058 -0.350 -6.145 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.369 0.288 -5.065 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.585 0.230 -7.469 1.00 0.00 C ATOM 0 H THR A 39 -4.146 1.853 -5.643 1.00 0.00 H new ATOM 0 HA THR A 39 -5.079 -0.531 -6.880 1.00 0.00 H new ATOM 0 HB THR A 39 -2.838 -1.417 -6.134 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.328 1.253 -5.228 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.508 0.091 -7.563 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.089 -0.279 -8.290 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.818 1.294 -7.504 1.00 0.00 H new ATOM 541 N LEU A 40 -6.005 -1.875 -5.015 1.00 0.00 N ATOM 542 CA LEU A 40 -6.542 -2.718 -3.952 1.00 0.00 C ATOM 543 C LEU A 40 -6.544 -4.185 -4.368 1.00 0.00 C ATOM 544 O LEU A 40 -7.100 -4.546 -5.405 1.00 0.00 O ATOM 545 CB LEU A 40 -7.962 -2.277 -3.592 1.00 0.00 C ATOM 546 CG LEU A 40 -8.396 -2.525 -2.147 1.00 0.00 C ATOM 547 CD1 LEU A 40 -9.652 -1.731 -1.824 1.00 0.00 C ATOM 548 CD2 LEU A 40 -8.625 -4.010 -1.907 1.00 0.00 C ATOM 0 H LEU A 40 -6.424 -2.033 -5.931 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.901 -2.608 -3.077 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.053 -1.211 -3.800 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.659 -2.792 -4.253 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.598 -2.189 -1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.946 -1.920 -0.792 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -9.454 -0.667 -1.956 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.457 -2.036 -2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.933 -4.168 -0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.405 -4.371 -2.578 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.701 -4.556 -2.098 1.00 0.00 H new ATOM 560 N TRP A 41 -5.918 -5.027 -3.553 1.00 0.00 N ATOM 561 CA TRP A 41 -5.850 -6.456 -3.836 1.00 0.00 C ATOM 562 C TRP A 41 -7.246 -7.057 -3.946 1.00 0.00 C ATOM 563 O TRP A 41 -8.066 -6.912 -3.041 1.00 0.00 O ATOM 564 CB TRP A 41 -5.056 -7.175 -2.744 1.00 0.00 C ATOM 565 CG TRP A 41 -3.871 -6.397 -2.260 1.00 0.00 C ATOM 566 CD1 TRP A 41 -3.525 -6.151 -0.962 1.00 0.00 C ATOM 567 CD2 TRP A 41 -2.875 -5.760 -3.070 1.00 0.00 C ATOM 568 NE1 TRP A 41 -2.376 -5.400 -0.915 1.00 0.00 N ATOM 569 CE2 TRP A 41 -1.957 -5.148 -2.194 1.00 0.00 C ATOM 570 CE3 TRP A 41 -2.670 -5.650 -4.447 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -0.851 -4.436 -2.655 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -1.572 -4.943 -4.902 1.00 0.00 C ATOM 573 CH2 TRP A 41 -0.675 -4.344 -4.009 1.00 0.00 C ATOM 0 H TRP A 41 -5.451 -4.745 -2.691 1.00 0.00 H new ATOM 0 HA TRP A 41 -5.343 -6.588 -4.792 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -5.716 -7.380 -1.901 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.718 -8.138 -3.126 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.074 -6.496 -0.099 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -1.910 -5.082 -0.065 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -3.356 -6.109 -5.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.158 -3.973 -1.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -1.403 -4.851 -5.965 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.173 -3.798 -4.397 1.00 0.00 H new ATOM 584 N GLU A 42 -7.510 -7.731 -5.061 1.00 0.00 N ATOM 585 CA GLU A 42 -8.809 -8.354 -5.288 1.00 0.00 C ATOM 586 C GLU A 42 -8.647 -9.766 -5.841 1.00 0.00 C ATOM 587 O GLU A 42 -7.896 -9.990 -6.790 1.00 0.00 O ATOM 588 CB GLU A 42 -9.642 -7.509 -6.255 1.00 0.00 C ATOM 589 CG GLU A 42 -10.117 -6.194 -5.660 1.00 0.00 C ATOM 590 CD GLU A 42 -10.578 -5.208 -6.716 1.00 0.00 C ATOM 591 OE1 GLU A 42 -9.710 -4.630 -7.404 1.00 0.00 O ATOM 592 OE2 GLU A 42 -11.803 -5.015 -6.855 1.00 0.00 O ATOM 0 H GLU A 42 -6.842 -7.860 -5.821 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.326 -8.415 -4.330 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.050 -7.302 -7.146 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -10.509 -8.087 -6.576 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -10.936 -6.388 -4.967 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.308 -5.748 -5.081 1.00 0.00 H new ATOM 599 N ALA A 43 -9.354 -10.716 -5.238 1.00 0.00 N ATOM 600 CA ALA A 43 -9.291 -12.107 -5.669 1.00 0.00 C ATOM 601 C ALA A 43 -10.557 -12.508 -6.416 1.00 0.00 C ATOM 602 O ALA A 43 -10.493 -13.080 -7.505 1.00 0.00 O ATOM 603 CB ALA A 43 -9.069 -13.021 -4.473 1.00 0.00 C ATOM 0 H ALA A 43 -9.978 -10.547 -4.449 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.449 -12.212 -6.353 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.024 -14.057 -4.810 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.132 -12.758 -3.983 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -9.892 -12.904 -3.768 1.00 0.00 H new ATOM 609 N TYR A 44 -11.708 -12.206 -5.827 1.00 0.00 N ATOM 610 CA TYR A 44 -12.990 -12.539 -6.436 1.00 0.00 C ATOM 611 C TYR A 44 -13.066 -14.025 -6.768 1.00 0.00 C ATOM 612 O TYR A 44 -13.549 -14.412 -7.832 1.00 0.00 O ATOM 613 CB TYR A 44 -13.207 -11.709 -7.702 1.00 0.00 C ATOM 614 CG TYR A 44 -14.647 -11.670 -8.162 1.00 0.00 C ATOM 615 CD1 TYR A 44 -15.612 -10.991 -7.428 1.00 0.00 C ATOM 616 CD2 TYR A 44 -15.043 -12.312 -9.328 1.00 0.00 C ATOM 617 CE1 TYR A 44 -16.929 -10.953 -7.843 1.00 0.00 C ATOM 618 CE2 TYR A 44 -16.357 -12.278 -9.752 1.00 0.00 C ATOM 619 CZ TYR A 44 -17.297 -11.597 -9.005 1.00 0.00 C ATOM 620 OH TYR A 44 -18.608 -11.562 -9.423 1.00 0.00 O ATOM 0 H TYR A 44 -11.780 -11.731 -4.927 1.00 0.00 H new ATOM 0 HA TYR A 44 -13.776 -12.306 -5.718 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -12.865 -10.690 -7.521 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -12.590 -12.116 -8.503 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -15.327 -10.484 -6.518 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -14.310 -12.847 -9.914 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -17.667 -10.421 -7.260 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -16.647 -12.781 -10.662 1.00 0.00 H new ATOM 0 HH TYR A 44 -18.698 -12.064 -10.260 1.00 0.00 H new ATOM 630 N SER A 45 -12.586 -14.856 -5.847 1.00 0.00 N ATOM 631 CA SER A 45 -12.596 -16.301 -6.043 1.00 0.00 C ATOM 632 C SER A 45 -13.884 -16.913 -5.502 1.00 0.00 C ATOM 633 O SER A 45 -14.497 -17.765 -6.144 1.00 0.00 O ATOM 634 CB SER A 45 -11.386 -16.938 -5.354 1.00 0.00 C ATOM 635 OG SER A 45 -11.367 -16.630 -3.971 1.00 0.00 O ATOM 0 H SER A 45 -12.186 -14.553 -4.959 1.00 0.00 H new ATOM 0 HA SER A 45 -12.542 -16.499 -7.114 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.414 -18.019 -5.489 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.468 -16.582 -5.822 1.00 0.00 H new ATOM 0 HG SER A 45 -10.586 -17.049 -3.553 1.00 0.00 H new ATOM 641 N GLY A 46 -14.289 -16.472 -4.316 1.00 0.00 N ATOM 642 CA GLY A 46 -15.502 -16.987 -3.707 1.00 0.00 C ATOM 643 C GLY A 46 -16.331 -15.898 -3.055 1.00 0.00 C ATOM 644 O GLY A 46 -15.937 -14.733 -3.007 1.00 0.00 O ATOM 0 H GLY A 46 -13.799 -15.767 -3.765 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -16.101 -17.490 -4.466 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -15.240 -17.736 -2.960 1.00 0.00 H new ATOM 648 N PRO A 47 -17.510 -16.275 -2.539 1.00 0.00 N ATOM 649 CA PRO A 47 -18.422 -15.337 -1.878 1.00 0.00 C ATOM 650 C PRO A 47 -17.881 -14.849 -0.539 1.00 0.00 C ATOM 651 O PRO A 47 -17.252 -15.606 0.201 1.00 0.00 O ATOM 652 CB PRO A 47 -19.693 -16.163 -1.671 1.00 0.00 C ATOM 653 CG PRO A 47 -19.224 -17.577 -1.631 1.00 0.00 C ATOM 654 CD PRO A 47 -18.044 -17.648 -2.559 1.00 0.00 C ATOM 0 HA PRO A 47 -18.576 -14.434 -2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -20.198 -15.887 -0.745 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -20.404 -16.005 -2.482 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -18.942 -17.866 -0.619 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -20.013 -18.259 -1.949 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -17.305 -18.371 -2.215 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -18.341 -17.949 -3.564 1.00 0.00 H new ATOM 662 N SER A 48 -18.129 -13.579 -0.233 1.00 0.00 N ATOM 663 CA SER A 48 -17.664 -12.989 1.017 1.00 0.00 C ATOM 664 C SER A 48 -18.829 -12.404 1.809 1.00 0.00 C ATOM 665 O SER A 48 -19.024 -12.731 2.980 1.00 0.00 O ATOM 666 CB SER A 48 -16.626 -11.901 0.736 1.00 0.00 C ATOM 667 OG SER A 48 -16.052 -11.421 1.938 1.00 0.00 O ATOM 0 H SER A 48 -18.649 -12.939 -0.834 1.00 0.00 H new ATOM 0 HA SER A 48 -17.203 -13.777 1.612 1.00 0.00 H new ATOM 0 HB2 SER A 48 -15.844 -12.299 0.089 1.00 0.00 H new ATOM 0 HB3 SER A 48 -17.095 -11.077 0.199 1.00 0.00 H new ATOM 0 HG SER A 48 -15.391 -10.728 1.731 1.00 0.00 H new ATOM 673 N SER A 49 -19.601 -11.538 1.161 1.00 0.00 N ATOM 674 CA SER A 49 -20.746 -10.904 1.804 1.00 0.00 C ATOM 675 C SER A 49 -20.349 -10.303 3.149 1.00 0.00 C ATOM 676 O SER A 49 -21.078 -10.419 4.133 1.00 0.00 O ATOM 677 CB SER A 49 -21.875 -11.918 1.999 1.00 0.00 C ATOM 678 OG SER A 49 -22.572 -12.145 0.787 1.00 0.00 O ATOM 0 H SER A 49 -19.454 -11.259 0.191 1.00 0.00 H new ATOM 0 HA SER A 49 -21.097 -10.101 1.156 1.00 0.00 H new ATOM 0 HB2 SER A 49 -21.464 -12.858 2.367 1.00 0.00 H new ATOM 0 HB3 SER A 49 -22.568 -11.554 2.758 1.00 0.00 H new ATOM 0 HG SER A 49 -23.287 -12.798 0.938 1.00 0.00 H new ATOM 684 N GLY A 50 -19.185 -9.660 3.183 1.00 0.00 N ATOM 685 CA GLY A 50 -18.710 -9.051 4.411 1.00 0.00 C ATOM 686 C GLY A 50 -18.688 -7.536 4.336 1.00 0.00 C ATOM 687 O GLY A 50 -19.522 -6.893 4.974 1.00 0.00 O ATOM 0 H GLY A 50 -18.563 -9.550 2.382 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -19.349 -9.362 5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -17.706 -9.416 4.629 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.927 6.247 -7.150 1.00 0.00 ZN