USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=18 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+ -114:sc= 0.0891 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0298 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 33:sc= 0.13 USER MOD Single : A 8 ASN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0.158 K(o=0.16,f=-2.7!) USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 0.00262 (180deg=0.00159) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -50:sc= 0.7 USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0411) USER MOD Single : A 29 GLN : amide:sc= -0.425 K(o=-0.42,f=-2.4!) USER MOD Single : A 30 GLN :FLIP amide:sc= -2.88! C(o=-4.3!,f=-2.9!) 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+ 150:sc= -0.457 (180deg=-1.79!) USER MOD Single : A 39 THR OG1 : rot 150:sc= 0 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 -9.184 -14.079 27.718 1.00 0.00 N ATOM 2 CA GLY A 1 -8.542 -14.223 26.425 1.00 0.00 C ATOM 3 C GLY A 1 -7.167 -13.588 26.386 1.00 0.00 C ATOM 4 O GLY A 1 -6.716 -13.006 27.373 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.292 -15.015 28.158 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.600 -13.473 28.330 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.121 -13.645 27.594 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.457 -15.282 26.181 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.170 -13.769 25.658 1.00 0.00 H new ATOM 8 N SER A 2 -6.496 -13.701 25.244 1.00 0.00 N ATOM 9 CA SER A 2 -5.162 -13.137 25.083 1.00 0.00 C ATOM 10 C SER A 2 -5.050 -12.372 23.767 1.00 0.00 C ATOM 11 O SER A 2 -5.949 -12.423 22.929 1.00 0.00 O ATOM 12 CB SER A 2 -4.108 -14.246 25.132 1.00 0.00 C ATOM 13 OG SER A 2 -2.808 -13.706 25.291 1.00 0.00 O ATOM 0 H SER A 2 -6.855 -14.178 24.417 1.00 0.00 H new ATOM 0 HA SER A 2 -4.987 -12.441 25.904 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.327 -14.924 25.957 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.151 -14.834 24.215 1.00 0.00 H new ATOM 0 HG SER A 2 -2.153 -14.434 25.321 1.00 0.00 H new ATOM 19 N SER A 3 -3.939 -11.664 23.595 1.00 0.00 N ATOM 20 CA SER A 3 -3.709 -10.885 22.384 1.00 0.00 C ATOM 21 C SER A 3 -2.288 -11.090 21.867 1.00 0.00 C ATOM 22 O SER A 3 -1.433 -11.628 22.567 1.00 0.00 O ATOM 23 CB SER A 3 -3.957 -9.399 22.653 1.00 0.00 C ATOM 24 OG SER A 3 -4.152 -8.688 21.443 1.00 0.00 O ATOM 0 H SER A 3 -3.184 -11.614 24.279 1.00 0.00 H new ATOM 0 HA SER A 3 -4.407 -11.230 21.622 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.832 -9.283 23.292 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.110 -8.978 23.194 1.00 0.00 H new ATOM 0 HG SER A 3 -4.310 -7.741 21.642 1.00 0.00 H new ATOM 30 N GLY A 4 -2.045 -10.654 20.633 1.00 0.00 N ATOM 31 CA GLY A 4 -0.728 -10.799 20.043 1.00 0.00 C ATOM 32 C GLY A 4 -0.747 -10.633 18.536 1.00 0.00 C ATOM 33 O GLY A 4 -1.012 -11.585 17.803 1.00 0.00 O ATOM 0 H GLY A 4 -2.737 -10.204 20.033 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.055 -10.061 20.478 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.328 -11.782 20.292 1.00 0.00 H new ATOM 37 N SER A 5 -0.467 -9.419 18.072 1.00 0.00 N ATOM 38 CA SER A 5 -0.458 -9.130 16.644 1.00 0.00 C ATOM 39 C SER A 5 0.954 -8.806 16.163 1.00 0.00 C ATOM 40 O SER A 5 1.544 -7.804 16.566 1.00 0.00 O ATOM 41 CB SER A 5 -1.396 -7.960 16.333 1.00 0.00 C ATOM 42 OG SER A 5 -2.738 -8.283 16.654 1.00 0.00 O ATOM 0 H SER A 5 -0.243 -8.620 18.665 1.00 0.00 H new ATOM 0 HA SER A 5 -0.808 -10.018 16.117 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.085 -7.081 16.897 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.323 -7.703 15.276 1.00 0.00 H new ATOM 0 HG SER A 5 -3.317 -7.519 16.448 1.00 0.00 H new ATOM 48 N SER A 6 1.488 -9.662 15.299 1.00 0.00 N ATOM 49 CA SER A 6 2.832 -9.472 14.765 1.00 0.00 C ATOM 50 C SER A 6 2.811 -9.437 13.240 1.00 0.00 C ATOM 51 O SER A 6 2.272 -10.335 12.595 1.00 0.00 O ATOM 52 CB SER A 6 3.760 -10.588 15.249 1.00 0.00 C ATOM 53 OG SER A 6 3.241 -11.863 14.912 1.00 0.00 O ATOM 0 H SER A 6 1.011 -10.495 14.953 1.00 0.00 H new ATOM 0 HA SER A 6 3.208 -8.515 15.128 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.747 -10.464 14.803 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.887 -10.517 16.329 1.00 0.00 H new ATOM 0 HG SER A 6 2.757 -11.805 14.062 1.00 0.00 H new ATOM 59 N GLY A 7 3.403 -8.391 12.670 1.00 0.00 N ATOM 60 CA GLY A 7 3.441 -8.257 11.225 1.00 0.00 C ATOM 61 C GLY A 7 3.308 -6.818 10.772 1.00 0.00 C ATOM 62 O GLY A 7 4.306 -6.119 10.599 1.00 0.00 O ATOM 0 H GLY A 7 3.856 -7.635 13.183 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.379 -8.667 10.850 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.637 -8.848 10.787 1.00 0.00 H new ATOM 66 N ASN A 8 2.072 -6.370 10.581 1.00 0.00 N ATOM 67 CA ASN A 8 1.811 -5.004 10.143 1.00 0.00 C ATOM 68 C ASN A 8 0.866 -4.294 11.107 1.00 0.00 C ATOM 69 O ASN A 8 -0.042 -4.896 11.681 1.00 0.00 O ATOM 70 CB ASN A 8 1.215 -5.002 8.733 1.00 0.00 C ATOM 71 CG ASN A 8 2.095 -5.728 7.733 1.00 0.00 C ATOM 72 OD1 ASN A 8 2.876 -5.108 7.012 1.00 0.00 O ATOM 73 ND2 ASN A 8 1.970 -7.049 7.686 1.00 0.00 N ATOM 0 H ASN A 8 1.234 -6.934 10.723 1.00 0.00 H new ATOM 0 HA ASN A 8 2.759 -4.467 10.130 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.232 -5.472 8.756 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.069 -3.973 8.405 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.535 -7.592 7.033 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.309 -7.521 8.303 1.00 0.00 H new ATOM 80 N PRO A 9 1.082 -2.984 11.290 1.00 0.00 N ATOM 81 CA PRO A 9 0.259 -2.163 12.184 1.00 0.00 C ATOM 82 C PRO A 9 -1.152 -1.954 11.645 1.00 0.00 C ATOM 83 O PRO A 9 -2.030 -1.458 12.351 1.00 0.00 O ATOM 84 CB PRO A 9 1.013 -0.832 12.238 1.00 0.00 C ATOM 85 CG PRO A 9 1.780 -0.779 10.962 1.00 0.00 C ATOM 86 CD PRO A 9 2.146 -2.201 10.639 1.00 0.00 C ATOM 0 HA PRO A 9 0.124 -2.632 13.159 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.325 0.009 12.322 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.677 -0.788 13.101 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.181 -0.340 10.165 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.672 -0.161 11.068 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.172 -2.375 9.563 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.131 -2.461 11.027 1.00 0.00 H new ATOM 94 N HIS A 10 -1.363 -2.337 10.390 1.00 0.00 N ATOM 95 CA HIS A 10 -2.669 -2.193 9.755 1.00 0.00 C ATOM 96 C HIS A 10 -2.677 -2.841 8.374 1.00 0.00 C ATOM 97 O HIS A 10 -1.635 -2.967 7.731 1.00 0.00 O ATOM 98 CB HIS A 10 -3.043 -0.714 9.640 1.00 0.00 C ATOM 99 CG HIS A 10 -4.519 -0.467 9.673 1.00 0.00 C ATOM 100 ND1 HIS A 10 -5.451 -1.479 9.760 1.00 0.00 N ATOM 101 CD2 HIS A 10 -5.223 0.689 9.631 1.00 0.00 C ATOM 102 CE1 HIS A 10 -6.665 -0.957 9.769 1.00 0.00 C ATOM 103 NE2 HIS A 10 -6.555 0.356 9.691 1.00 0.00 N ATOM 0 H HIS A 10 -0.647 -2.749 9.792 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.406 -2.699 10.378 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.572 -0.164 10.455 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.637 -0.316 8.710 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.814 1.686 9.563 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.590 -1.511 9.830 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.332 1.016 9.677 1.00 0.00 H new ATOM 111 N LEU A 11 -3.858 -3.251 7.926 1.00 0.00 N ATOM 112 CA LEU A 11 -4.002 -3.888 6.621 1.00 0.00 C ATOM 113 C LEU A 11 -4.221 -2.846 5.529 1.00 0.00 C ATOM 114 O LEU A 11 -3.533 -2.847 4.508 1.00 0.00 O ATOM 115 CB LEU A 11 -5.168 -4.877 6.640 1.00 0.00 C ATOM 116 CG LEU A 11 -5.673 -5.347 5.275 1.00 0.00 C ATOM 117 CD1 LEU A 11 -4.644 -6.246 4.607 1.00 0.00 C ATOM 118 CD2 LEU A 11 -7.003 -6.070 5.418 1.00 0.00 C ATOM 0 H LEU A 11 -4.730 -3.154 8.446 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.080 -4.428 6.403 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.866 -5.753 7.214 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.000 -4.417 7.174 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.825 -4.471 4.644 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.020 -6.571 3.637 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.714 -5.695 4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.460 -7.117 5.235 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.347 -6.397 4.437 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.878 -6.937 6.066 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.739 -5.395 5.854 1.00 0.00 H new ATOM 130 N LEU A 12 -5.182 -1.957 5.751 1.00 0.00 N ATOM 131 CA LEU A 12 -5.492 -0.907 4.786 1.00 0.00 C ATOM 132 C LEU A 12 -4.344 0.091 4.681 1.00 0.00 C ATOM 133 O LEU A 12 -4.449 1.227 5.142 1.00 0.00 O ATOM 134 CB LEU A 12 -6.778 -0.181 5.188 1.00 0.00 C ATOM 135 CG LEU A 12 -7.610 0.392 4.041 1.00 0.00 C ATOM 136 CD1 LEU A 12 -8.985 0.813 4.537 1.00 0.00 C ATOM 137 CD2 LEU A 12 -6.892 1.566 3.395 1.00 0.00 C ATOM 0 H LEU A 12 -5.761 -1.942 6.591 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.635 -1.374 3.811 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.402 -0.874 5.752 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.516 0.634 5.863 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.740 -0.386 3.289 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.563 1.218 3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.503 -0.052 4.951 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.876 1.575 5.309 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.500 1.961 2.581 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.730 2.347 4.138 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.931 1.233 3.002 1.00 0.00 H new ATOM 149 N VAL A 13 -3.246 -0.341 4.068 1.00 0.00 N ATOM 150 CA VAL A 13 -2.077 0.514 3.898 1.00 0.00 C ATOM 151 C VAL A 13 -1.557 0.457 2.466 1.00 0.00 C ATOM 152 O VAL A 13 -0.354 0.340 2.234 1.00 0.00 O ATOM 153 CB VAL A 13 -0.944 0.114 4.861 1.00 0.00 C ATOM 154 CG1 VAL A 13 0.214 1.096 4.760 1.00 0.00 C ATOM 155 CG2 VAL A 13 -1.462 0.034 6.289 1.00 0.00 C ATOM 0 H VAL A 13 -3.142 -1.279 3.681 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.394 1.532 4.125 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.579 -0.873 4.575 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.005 0.797 5.448 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.601 1.099 3.741 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.133 2.096 5.019 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.648 -0.250 6.956 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.854 1.006 6.589 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.255 -0.711 6.347 1.00 0.00 H new ATOM 165 N LYS A 14 -2.473 0.540 1.506 1.00 0.00 N ATOM 166 CA LYS A 14 -2.109 0.498 0.095 1.00 0.00 C ATOM 167 C LYS A 14 -1.273 1.717 -0.286 1.00 0.00 C ATOM 168 O LYS A 14 -0.992 2.575 0.550 1.00 0.00 O ATOM 169 CB LYS A 14 -3.366 0.437 -0.776 1.00 0.00 C ATOM 170 CG LYS A 14 -3.899 -0.971 -0.976 1.00 0.00 C ATOM 171 CD LYS A 14 -4.802 -1.394 0.170 1.00 0.00 C ATOM 172 CE LYS A 14 -4.853 -2.907 0.311 1.00 0.00 C ATOM 173 NZ LYS A 14 -5.262 -3.323 1.682 1.00 0.00 N ATOM 0 H LYS A 14 -3.473 0.637 1.680 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.513 -0.399 -0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.144 1.050 -0.320 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.145 0.875 -1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.452 -1.022 -1.914 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.065 -1.668 -1.060 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.442 -0.953 1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.808 -1.009 0.003 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.554 -3.316 -0.417 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.874 -3.326 0.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.383 -4.356 1.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.528 -3.042 2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.160 -2.862 1.931 1.00 0.00 H new ATOM 187 N TYR A 15 -0.878 1.784 -1.553 1.00 0.00 N ATOM 188 CA TYR A 15 -0.073 2.896 -2.045 1.00 0.00 C ATOM 189 C TYR A 15 -0.511 3.307 -3.448 1.00 0.00 C ATOM 190 O TYR A 15 -1.129 2.526 -4.171 1.00 0.00 O ATOM 191 CB TYR A 15 1.409 2.516 -2.051 1.00 0.00 C ATOM 192 CG TYR A 15 1.731 1.349 -2.957 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.689 1.484 -4.339 1.00 0.00 C ATOM 194 CD2 TYR A 15 2.076 0.110 -2.431 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.982 0.421 -5.170 1.00 0.00 C ATOM 196 CE2 TYR A 15 2.372 -0.959 -3.254 1.00 0.00 C ATOM 197 CZ TYR A 15 2.323 -0.798 -4.623 1.00 0.00 C ATOM 198 OH TYR A 15 2.616 -1.861 -5.447 1.00 0.00 O ATOM 0 H TYR A 15 -1.102 1.081 -2.258 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.221 3.743 -1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.996 3.380 -2.363 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.717 2.272 -1.034 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.422 2.437 -4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.113 -0.019 -1.359 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.944 0.544 -6.242 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.640 -1.915 -2.828 1.00 0.00 H new ATOM 0 HH TYR A 15 2.837 -2.645 -4.903 1.00 0.00 H new ATOM 208 N HIS A 16 -0.183 4.538 -3.826 1.00 0.00 N ATOM 209 CA HIS A 16 -0.540 5.054 -5.142 1.00 0.00 C ATOM 210 C HIS A 16 0.562 4.765 -6.156 1.00 0.00 C ATOM 211 O HIS A 16 1.721 5.120 -5.945 1.00 0.00 O ATOM 212 CB HIS A 16 -0.801 6.559 -5.069 1.00 0.00 C ATOM 213 CG HIS A 16 -2.138 6.909 -4.493 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.301 6.907 -5.234 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.494 7.271 -3.239 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.314 7.256 -4.462 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.851 7.481 -3.245 1.00 0.00 N ATOM 0 H HIS A 16 0.329 5.197 -3.240 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.450 4.551 -5.468 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.022 7.025 -4.466 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.725 6.981 -6.071 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.834 7.375 -2.391 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.345 7.343 -4.772 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.411 7.765 -2.441 1.00 0.00 H new ATOM 225 N SER A 17 0.192 4.117 -7.256 1.00 0.00 N ATOM 226 CA SER A 17 1.150 3.775 -8.302 1.00 0.00 C ATOM 227 C SER A 17 1.388 4.963 -9.229 1.00 0.00 C ATOM 228 O SER A 17 1.476 4.807 -10.446 1.00 0.00 O ATOM 229 CB SER A 17 0.650 2.576 -9.108 1.00 0.00 C ATOM 230 OG SER A 17 1.610 2.173 -10.070 1.00 0.00 O ATOM 0 H SER A 17 -0.764 3.818 -7.446 1.00 0.00 H new ATOM 0 HA SER A 17 2.095 3.514 -7.825 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.434 1.746 -8.435 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.284 2.833 -9.607 1.00 0.00 H new ATOM 0 HG SER A 17 1.900 2.952 -10.589 1.00 0.00 H new ATOM 236 N GLY A 18 1.491 6.152 -8.643 1.00 0.00 N ATOM 237 CA GLY A 18 1.718 7.351 -9.430 1.00 0.00 C ATOM 238 C GLY A 18 2.181 8.521 -8.586 1.00 0.00 C ATOM 239 O GLY A 18 2.384 8.383 -7.379 1.00 0.00 O ATOM 0 H GLY A 18 1.421 6.307 -7.637 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.464 7.142 -10.197 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.797 7.622 -9.947 1.00 0.00 H new ATOM 243 N PHE A 19 2.352 9.676 -9.221 1.00 0.00 N ATOM 244 CA PHE A 19 2.796 10.874 -8.520 1.00 0.00 C ATOM 245 C PHE A 19 1.746 11.978 -8.609 1.00 0.00 C ATOM 246 O PHE A 19 0.855 11.935 -9.457 1.00 0.00 O ATOM 247 CB PHE A 19 4.122 11.369 -9.102 1.00 0.00 C ATOM 248 CG PHE A 19 5.201 10.323 -9.109 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.950 10.074 -7.971 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.465 9.588 -10.254 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.943 9.113 -7.975 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.457 8.626 -10.264 1.00 0.00 C ATOM 253 CZ PHE A 19 7.196 8.387 -9.122 1.00 0.00 C ATOM 0 H PHE A 19 2.190 9.807 -10.219 1.00 0.00 H new ATOM 0 HA PHE A 19 2.940 10.617 -7.470 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.955 11.715 -10.122 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.464 12.229 -8.526 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.756 10.637 -7.070 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.889 9.769 -11.149 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.521 8.930 -7.081 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.654 8.062 -11.164 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.970 7.634 -9.126 1.00 0.00 H new ATOM 263 N PHE A 20 1.858 12.965 -7.727 1.00 0.00 N ATOM 264 CA PHE A 20 0.918 14.080 -7.704 1.00 0.00 C ATOM 265 C PHE A 20 1.417 15.230 -8.572 1.00 0.00 C ATOM 266 O PHE A 20 2.238 16.040 -8.140 1.00 0.00 O ATOM 267 CB PHE A 20 0.704 14.565 -6.269 1.00 0.00 C ATOM 268 CG PHE A 20 -0.531 15.402 -6.096 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.790 14.838 -6.225 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.434 16.753 -5.805 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.928 15.606 -6.067 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.569 17.526 -5.645 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.817 16.951 -5.778 1.00 0.00 C ATOM 0 H PHE A 20 2.590 13.016 -7.019 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.032 13.730 -8.107 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.643 13.701 -5.607 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.573 15.145 -5.957 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.883 13.786 -6.452 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.540 17.208 -5.702 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.903 15.154 -6.170 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.479 18.578 -5.416 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.705 17.553 -5.656 1.00 0.00 H new ATOM 283 N VAL A 21 0.917 15.297 -9.802 1.00 0.00 N ATOM 284 CA VAL A 21 1.311 16.348 -10.732 1.00 0.00 C ATOM 285 C VAL A 21 0.105 17.168 -11.178 1.00 0.00 C ATOM 286 O VAL A 21 -0.994 16.638 -11.340 1.00 0.00 O ATOM 287 CB VAL A 21 2.008 15.764 -11.976 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.415 16.876 -12.930 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.215 14.932 -11.567 1.00 0.00 C ATOM 0 H VAL A 21 0.238 14.635 -10.177 1.00 0.00 H new ATOM 0 HA VAL A 21 2.010 16.994 -10.201 1.00 0.00 H new ATOM 0 HB VAL A 21 1.305 15.112 -12.495 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.906 16.445 -13.803 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.529 17.426 -13.247 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.103 17.555 -12.425 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.696 14.527 -12.457 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.923 15.560 -11.026 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.892 14.113 -10.925 1.00 0.00 H new ATOM 299 N ASP A 22 0.318 18.465 -11.375 1.00 0.00 N ATOM 300 CA ASP A 22 -0.751 19.358 -11.803 1.00 0.00 C ATOM 301 C ASP A 22 -1.894 19.361 -10.793 1.00 0.00 C ATOM 302 O ASP A 22 -3.064 19.282 -11.165 1.00 0.00 O ATOM 303 CB ASP A 22 -1.271 18.944 -13.181 1.00 0.00 C ATOM 304 CG ASP A 22 -0.386 19.441 -14.307 1.00 0.00 C ATOM 305 OD1 ASP A 22 -0.511 20.626 -14.681 1.00 0.00 O ATOM 306 OD2 ASP A 22 0.430 18.644 -14.815 1.00 0.00 O ATOM 0 H ASP A 22 1.221 18.920 -11.245 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.344 20.367 -11.866 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.339 17.857 -13.229 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.280 19.333 -13.317 1.00 0.00 H new ATOM 311 N GLY A 23 -1.547 19.453 -9.513 1.00 0.00 N ATOM 312 CA GLY A 23 -2.556 19.464 -8.470 1.00 0.00 C ATOM 313 C GLY A 23 -3.502 18.283 -8.567 1.00 0.00 C ATOM 314 O GLY A 23 -4.699 18.415 -8.314 1.00 0.00 O ATOM 0 H GLY A 23 -0.585 19.520 -9.180 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.067 19.455 -7.496 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.128 20.390 -8.532 1.00 0.00 H new ATOM 318 N LYS A 24 -2.964 17.125 -8.934 1.00 0.00 N ATOM 319 CA LYS A 24 -3.768 15.916 -9.064 1.00 0.00 C ATOM 320 C LYS A 24 -2.879 14.687 -9.226 1.00 0.00 C ATOM 321 O LYS A 24 -1.673 14.805 -9.446 1.00 0.00 O ATOM 322 CB LYS A 24 -4.715 16.034 -10.261 1.00 0.00 C ATOM 323 CG LYS A 24 -6.014 16.754 -9.939 1.00 0.00 C ATOM 324 CD LYS A 24 -7.153 16.266 -10.818 1.00 0.00 C ATOM 325 CE LYS A 24 -7.239 17.060 -12.112 1.00 0.00 C ATOM 326 NZ LYS A 24 -7.827 18.410 -11.896 1.00 0.00 N ATOM 0 H LYS A 24 -1.974 16.998 -9.147 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.356 15.801 -8.153 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.206 16.563 -11.066 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.945 15.035 -10.632 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.269 16.596 -8.891 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.880 17.827 -10.077 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.010 15.210 -11.047 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.094 16.350 -10.275 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.243 17.162 -12.542 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.843 16.512 -12.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.025 18.853 -12.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.712 18.321 -11.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.155 19.000 -11.365 1.00 0.00 H new ATOM 340 N PHE A 25 -3.482 13.507 -9.118 1.00 0.00 N ATOM 341 CA PHE A 25 -2.744 12.257 -9.253 1.00 0.00 C ATOM 342 C PHE A 25 -2.662 11.830 -10.716 1.00 0.00 C ATOM 343 O PHE A 25 -3.298 12.426 -11.587 1.00 0.00 O ATOM 344 CB PHE A 25 -3.411 11.156 -8.426 1.00 0.00 C ATOM 345 CG PHE A 25 -3.062 11.209 -6.966 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.744 11.108 -6.551 1.00 0.00 C ATOM 347 CD2 PHE A 25 -4.053 11.360 -6.009 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.420 11.157 -5.208 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.735 11.410 -4.664 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.416 11.307 -4.263 1.00 0.00 C ATOM 0 H PHE A 25 -4.479 13.391 -8.937 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.732 12.419 -8.882 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.493 11.235 -8.536 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.120 10.185 -8.826 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.961 10.990 -7.285 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.085 11.440 -6.317 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.389 11.078 -4.898 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.516 11.529 -3.928 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.165 11.344 -3.213 1.00 0.00 H new ATOM 360 N LEU A 26 -1.874 10.793 -10.980 1.00 0.00 N ATOM 361 CA LEU A 26 -1.706 10.285 -12.336 1.00 0.00 C ATOM 362 C LEU A 26 -2.060 8.803 -12.411 1.00 0.00 C ATOM 363 O LEU A 26 -2.259 8.254 -13.495 1.00 0.00 O ATOM 364 CB LEU A 26 -0.267 10.501 -12.809 1.00 0.00 C ATOM 365 CG LEU A 26 0.290 11.915 -12.638 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.710 11.998 -13.176 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.606 12.929 -13.332 1.00 0.00 C ATOM 0 H LEU A 26 -1.341 10.288 -10.272 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.383 10.835 -12.989 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.380 9.809 -12.269 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.208 10.234 -13.864 1.00 0.00 H new ATOM 0 HG LEU A 26 0.313 12.150 -11.574 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.090 13.011 -13.046 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.346 11.299 -12.633 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.713 11.743 -14.236 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.194 13.929 -13.200 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.662 12.697 -14.396 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.605 12.888 -12.899 1.00 0.00 H new ATOM 379 N CYS A 27 -2.140 8.160 -11.251 1.00 0.00 N ATOM 380 CA CYS A 27 -2.472 6.742 -11.183 1.00 0.00 C ATOM 381 C CYS A 27 -3.983 6.535 -11.229 1.00 0.00 C ATOM 382 O CYS A 27 -4.480 5.664 -11.945 1.00 0.00 O ATOM 383 CB CYS A 27 -1.900 6.124 -9.905 1.00 0.00 C ATOM 384 SG CYS A 27 -2.133 7.148 -8.416 1.00 0.00 S ATOM 0 H CYS A 27 -1.979 8.599 -10.344 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.029 6.248 -12.048 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.368 5.153 -9.742 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.834 5.944 -10.046 1.00 0.00 H new ATOM 389 N CYS A 28 -4.709 7.342 -10.464 1.00 0.00 N ATOM 390 CA CYS A 28 -6.163 7.247 -10.416 1.00 0.00 C ATOM 391 C CYS A 28 -6.805 8.610 -10.661 1.00 0.00 C ATOM 392 O CYS A 28 -7.966 8.831 -10.319 1.00 0.00 O ATOM 393 CB CYS A 28 -6.616 6.694 -9.063 1.00 0.00 C ATOM 394 SG CYS A 28 -5.760 7.431 -7.635 1.00 0.00 S ATOM 0 H CYS A 28 -4.314 8.070 -9.868 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.483 6.566 -11.204 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.688 6.859 -8.955 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.457 5.616 -9.052 1.00 0.00 H new ATOM 399 N GLN A 29 -6.039 9.520 -11.256 1.00 0.00 N ATOM 400 CA GLN A 29 -6.533 10.862 -11.546 1.00 0.00 C ATOM 401 C GLN A 29 -7.486 11.339 -10.455 1.00 0.00 C ATOM 402 O GLN A 29 -8.548 11.888 -10.744 1.00 0.00 O ATOM 403 CB GLN A 29 -7.239 10.885 -12.902 1.00 0.00 C ATOM 404 CG GLN A 29 -6.284 10.903 -14.085 1.00 0.00 C ATOM 405 CD GLN A 29 -5.614 9.563 -14.315 1.00 0.00 C ATOM 406 OE1 GLN A 29 -6.119 8.523 -13.890 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.471 9.581 -14.991 1.00 0.00 N ATOM 0 H GLN A 29 -5.076 9.353 -11.546 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.679 11.538 -11.577 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.885 10.011 -12.981 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.883 11.763 -12.952 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.830 11.191 -14.983 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.520 11.663 -13.919 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.089 10.466 -15.324 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.975 8.710 -15.177 1.00 0.00 H new ATOM 416 N GLN A 30 -7.097 11.125 -9.202 1.00 0.00 N ATOM 417 CA GLN A 30 -7.919 11.533 -8.068 1.00 0.00 C ATOM 418 C GLN A 30 -7.466 12.884 -7.526 1.00 0.00 C ATOM 419 O GLN A 30 -6.288 13.080 -7.225 1.00 0.00 O ATOM 420 CB GLN A 30 -7.856 10.478 -6.961 1.00 0.00 C ATOM 421 CG GLN A 30 -8.763 9.284 -7.208 1.00 0.00 C ATOM 422 CD GLN A 30 -9.213 8.618 -5.922 1.00 0.00 C ATOM 423 OE1 GLN A 30 -8.315 7.860 -5.302 1.00 0.00 O flip ATOM 424 NE2 GLN A 30 -10.355 8.782 -5.490 1.00 0.00 N flip ATOM 0 H GLN A 30 -6.219 10.672 -8.946 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.949 11.628 -8.412 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.828 10.129 -6.861 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.129 10.941 -6.013 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.638 9.608 -7.771 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.238 8.555 -7.826 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -11.013 9.373 -5.999 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.643 8.327 -4.624 1.00 0.00 H new ATOM 433 N SER A 31 -8.408 13.813 -7.404 1.00 0.00 N ATOM 434 CA SER A 31 -8.104 15.148 -6.901 1.00 0.00 C ATOM 435 C SER A 31 -7.750 15.103 -5.418 1.00 0.00 C ATOM 436 O SER A 31 -6.876 15.837 -4.953 1.00 0.00 O ATOM 437 CB SER A 31 -9.295 16.083 -7.124 1.00 0.00 C ATOM 438 OG SER A 31 -9.129 17.298 -6.414 1.00 0.00 O ATOM 0 H SER A 31 -9.388 13.666 -7.646 1.00 0.00 H new ATOM 0 HA SER A 31 -7.243 15.529 -7.451 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.403 16.292 -8.188 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.213 15.592 -6.801 1.00 0.00 H new ATOM 0 HG SER A 31 -9.902 17.879 -6.574 1.00 0.00 H new ATOM 444 N CYS A 32 -8.433 14.235 -4.678 1.00 0.00 N ATOM 445 CA CYS A 32 -8.192 14.092 -3.247 1.00 0.00 C ATOM 446 C CYS A 32 -6.700 13.954 -2.959 1.00 0.00 C ATOM 447 O CYS A 32 -5.925 13.537 -3.819 1.00 0.00 O ATOM 448 CB CYS A 32 -8.944 12.878 -2.701 1.00 0.00 C ATOM 449 SG CYS A 32 -9.453 13.040 -0.960 1.00 0.00 S ATOM 0 H CYS A 32 -9.158 13.620 -5.046 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.558 14.990 -2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.830 12.707 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.311 11.996 -2.803 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.083 11.965 -0.590 1.00 0.00 H new ATOM 454 N LYS A 33 -6.305 14.305 -1.740 1.00 0.00 N ATOM 455 CA LYS A 33 -4.907 14.218 -1.334 1.00 0.00 C ATOM 456 C LYS A 33 -4.627 12.898 -0.623 1.00 0.00 C ATOM 457 O LYS A 33 -3.603 12.258 -0.863 1.00 0.00 O ATOM 458 CB LYS A 33 -4.546 15.390 -0.417 1.00 0.00 C ATOM 459 CG LYS A 33 -3.056 15.524 -0.158 1.00 0.00 C ATOM 460 CD LYS A 33 -2.725 16.839 0.525 1.00 0.00 C ATOM 461 CE LYS A 33 -2.491 17.950 -0.487 1.00 0.00 C ATOM 462 NZ LYS A 33 -3.772 18.527 -0.983 1.00 0.00 N ATOM 0 H LYS A 33 -6.933 14.653 -1.016 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.291 14.264 -2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.913 16.315 -0.862 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.062 15.267 0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.718 14.695 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.514 15.457 -1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.540 17.119 1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.836 16.715 1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.891 18.737 -0.030 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.918 17.560 -1.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.629 19.527 -1.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.086 18.003 -1.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.496 18.454 -0.240 1.00 0.00 H new ATOM 476 N ALA A 34 -5.544 12.496 0.251 1.00 0.00 N ATOM 477 CA ALA A 34 -5.398 11.251 0.994 1.00 0.00 C ATOM 478 C ALA A 34 -6.288 10.157 0.414 1.00 0.00 C ATOM 479 O ALA A 34 -6.710 9.245 1.124 1.00 0.00 O ATOM 480 CB ALA A 34 -5.720 11.472 2.464 1.00 0.00 C ATOM 0 H ALA A 34 -6.396 13.015 0.462 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.362 10.924 0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.607 10.533 3.006 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.038 12.215 2.878 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.746 11.826 2.562 1.00 0.00 H new ATOM 486 N ALA A 35 -6.570 10.256 -0.882 1.00 0.00 N ATOM 487 CA ALA A 35 -7.410 9.275 -1.558 1.00 0.00 C ATOM 488 C ALA A 35 -7.022 7.854 -1.160 1.00 0.00 C ATOM 489 O ALA A 35 -5.878 7.575 -0.802 1.00 0.00 O ATOM 490 CB ALA A 35 -7.314 9.447 -3.066 1.00 0.00 C ATOM 0 H ALA A 35 -6.229 11.006 -1.484 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.442 9.443 -1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.946 8.708 -3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.646 10.448 -3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.280 9.308 -3.383 1.00 0.00 H new ATOM 496 N PRO A 36 -7.996 6.935 -1.224 1.00 0.00 N ATOM 497 CA PRO A 36 -7.780 5.528 -0.875 1.00 0.00 C ATOM 498 C PRO A 36 -6.899 4.806 -1.889 1.00 0.00 C ATOM 499 O PRO A 36 -7.142 4.870 -3.092 1.00 0.00 O ATOM 500 CB PRO A 36 -9.193 4.939 -0.880 1.00 0.00 C ATOM 501 CG PRO A 36 -9.966 5.820 -1.801 1.00 0.00 C ATOM 502 CD PRO A 36 -9.384 7.197 -1.642 1.00 0.00 C ATOM 0 HA PRO A 36 -7.262 5.421 0.078 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.190 3.906 -1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.625 4.936 0.121 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.881 5.477 -2.832 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.027 5.813 -1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.423 7.760 -2.575 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.925 7.778 -0.896 1.00 0.00 H new ATOM 510 N GLY A 37 -5.873 4.120 -1.393 1.00 0.00 N ATOM 511 CA GLY A 37 -4.972 3.397 -2.271 1.00 0.00 C ATOM 512 C GLY A 37 -5.685 2.794 -3.466 1.00 0.00 C ATOM 513 O GLY A 37 -6.429 1.824 -3.329 1.00 0.00 O ATOM 0 H GLY A 37 -5.650 4.052 -0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.191 4.072 -2.621 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.479 2.604 -1.708 1.00 0.00 H new ATOM 517 N CYS A 38 -5.458 3.371 -4.641 1.00 0.00 N ATOM 518 CA CYS A 38 -6.085 2.887 -5.864 1.00 0.00 C ATOM 519 C CYS A 38 -5.588 1.487 -6.213 1.00 0.00 C ATOM 520 O CYS A 38 -6.348 0.649 -6.701 1.00 0.00 O ATOM 521 CB CYS A 38 -5.798 3.844 -7.023 1.00 0.00 C ATOM 522 SG CYS A 38 -4.026 4.089 -7.365 1.00 0.00 S ATOM 0 H CYS A 38 -4.844 4.175 -4.772 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.161 2.841 -5.697 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.281 3.463 -7.923 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.251 4.810 -6.803 1.00 0.00 H new ATOM 527 N THR A 39 -4.307 1.238 -5.960 1.00 0.00 N ATOM 528 CA THR A 39 -3.708 -0.059 -6.247 1.00 0.00 C ATOM 529 C THR A 39 -4.170 -1.112 -5.244 1.00 0.00 C ATOM 530 O THR A 39 -3.917 -0.994 -4.045 1.00 0.00 O ATOM 531 CB THR A 39 -2.170 0.015 -6.224 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.719 1.090 -7.056 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.557 -1.293 -6.701 1.00 0.00 C ATOM 0 H THR A 39 -3.664 1.919 -5.556 1.00 0.00 H new ATOM 0 HA THR A 39 -4.036 -0.344 -7.247 1.00 0.00 H new ATOM 0 HB THR A 39 -1.853 0.193 -5.196 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.878 1.447 -6.702 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.470 -1.216 -6.676 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.878 -2.105 -6.048 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.883 -1.497 -7.721 1.00 0.00 H new ATOM 541 N LEU A 40 -4.847 -2.140 -5.744 1.00 0.00 N ATOM 542 CA LEU A 40 -5.343 -3.215 -4.892 1.00 0.00 C ATOM 543 C LEU A 40 -4.602 -4.518 -5.172 1.00 0.00 C ATOM 544 O LEU A 40 -3.953 -4.664 -6.208 1.00 0.00 O ATOM 545 CB LEU A 40 -6.844 -3.411 -5.109 1.00 0.00 C ATOM 546 CG LEU A 40 -7.565 -4.276 -4.073 1.00 0.00 C ATOM 547 CD1 LEU A 40 -7.520 -3.615 -2.703 1.00 0.00 C ATOM 548 CD2 LEU A 40 -9.003 -4.529 -4.497 1.00 0.00 C ATOM 0 H LEU A 40 -5.065 -2.252 -6.734 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.165 -2.935 -3.854 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.319 -2.430 -5.128 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.993 -3.857 -6.092 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.052 -5.236 -4.009 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.037 -4.244 -1.978 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.482 -3.485 -2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.008 -2.642 -2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.500 -5.146 -3.748 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.528 -3.578 -4.590 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -9.014 -5.045 -5.457 1.00 0.00 H new ATOM 560 N TRP A 41 -4.705 -5.462 -4.244 1.00 0.00 N ATOM 561 CA TRP A 41 -4.046 -6.755 -4.393 1.00 0.00 C ATOM 562 C TRP A 41 -4.971 -7.764 -5.063 1.00 0.00 C ATOM 563 O TRP A 41 -5.856 -8.330 -4.421 1.00 0.00 O ATOM 564 CB TRP A 41 -3.599 -7.282 -3.028 1.00 0.00 C ATOM 565 CG TRP A 41 -4.707 -7.336 -2.020 1.00 0.00 C ATOM 566 CD1 TRP A 41 -5.179 -6.300 -1.266 1.00 0.00 C ATOM 567 CD2 TRP A 41 -5.479 -8.486 -1.655 1.00 0.00 C ATOM 568 NE1 TRP A 41 -6.199 -6.736 -0.454 1.00 0.00 N ATOM 569 CE2 TRP A 41 -6.402 -8.074 -0.675 1.00 0.00 C ATOM 570 CE3 TRP A 41 -5.482 -9.822 -2.063 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -7.316 -8.951 -0.097 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -6.388 -10.692 -1.489 1.00 0.00 C ATOM 573 CH2 TRP A 41 -7.296 -10.254 -0.514 1.00 0.00 C ATOM 0 H TRP A 41 -5.238 -5.357 -3.381 1.00 0.00 H new ATOM 0 HA TRP A 41 -3.170 -6.618 -5.027 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.181 -8.281 -3.151 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -2.800 -6.647 -2.645 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.806 -5.287 -1.302 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -6.720 -6.158 0.206 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.788 -10.169 -2.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -8.016 -8.615 0.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -6.397 -11.727 -1.796 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -7.993 -10.959 -0.084 1.00 0.00 H new ATOM 584 N GLU A 42 -4.763 -7.984 -6.357 1.00 0.00 N ATOM 585 CA GLU A 42 -5.581 -8.925 -7.113 1.00 0.00 C ATOM 586 C GLU A 42 -4.786 -9.533 -8.266 1.00 0.00 C ATOM 587 O GLU A 42 -4.214 -8.815 -9.086 1.00 0.00 O ATOM 588 CB GLU A 42 -6.832 -8.229 -7.653 1.00 0.00 C ATOM 589 CG GLU A 42 -6.531 -7.122 -8.649 1.00 0.00 C ATOM 590 CD GLU A 42 -7.773 -6.358 -9.065 1.00 0.00 C ATOM 591 OE1 GLU A 42 -8.620 -6.081 -8.191 1.00 0.00 O ATOM 592 OE2 GLU A 42 -7.895 -6.036 -10.266 1.00 0.00 O ATOM 0 H GLU A 42 -4.035 -7.524 -6.904 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.883 -9.727 -6.439 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.473 -8.971 -8.130 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.394 -7.812 -6.818 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.813 -6.429 -8.210 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.060 -7.552 -9.533 1.00 0.00 H new ATOM 599 N ALA A 43 -4.755 -10.861 -8.320 1.00 0.00 N ATOM 600 CA ALA A 43 -4.033 -11.565 -9.372 1.00 0.00 C ATOM 601 C ALA A 43 -4.403 -11.025 -10.750 1.00 0.00 C ATOM 602 O ALA A 43 -3.548 -10.525 -11.482 1.00 0.00 O ATOM 603 CB ALA A 43 -4.312 -13.058 -9.296 1.00 0.00 C ATOM 0 H ALA A 43 -5.221 -11.470 -7.648 1.00 0.00 H new ATOM 0 HA ALA A 43 -2.967 -11.398 -9.220 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.766 -13.571 -10.088 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -3.990 -13.440 -8.327 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.381 -13.235 -9.418 1.00 0.00 H new ATOM 609 N TYR A 44 -5.680 -11.129 -11.097 1.00 0.00 N ATOM 610 CA TYR A 44 -6.164 -10.654 -12.387 1.00 0.00 C ATOM 611 C TYR A 44 -6.143 -9.130 -12.450 1.00 0.00 C ATOM 612 O TYR A 44 -6.849 -8.456 -11.698 1.00 0.00 O ATOM 613 CB TYR A 44 -7.581 -11.166 -12.645 1.00 0.00 C ATOM 614 CG TYR A 44 -8.398 -10.265 -13.544 1.00 0.00 C ATOM 615 CD1 TYR A 44 -8.072 -10.111 -14.886 1.00 0.00 C ATOM 616 CD2 TYR A 44 -9.492 -9.566 -13.051 1.00 0.00 C ATOM 617 CE1 TYR A 44 -8.813 -9.288 -15.712 1.00 0.00 C ATOM 618 CE2 TYR A 44 -10.241 -8.742 -13.870 1.00 0.00 C ATOM 619 CZ TYR A 44 -9.897 -8.605 -15.199 1.00 0.00 C ATOM 620 OH TYR A 44 -10.639 -7.785 -16.016 1.00 0.00 O ATOM 0 H TYR A 44 -6.400 -11.539 -10.502 1.00 0.00 H new ATOM 0 HA TYR A 44 -5.499 -11.041 -13.159 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.524 -12.157 -13.094 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.097 -11.278 -11.691 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.224 -10.644 -15.290 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -9.762 -9.668 -12.010 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.546 -9.180 -16.753 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -11.091 -8.208 -13.472 1.00 0.00 H new ATOM 0 HH TYR A 44 -11.367 -7.380 -15.499 1.00 0.00 H new ATOM 630 N SER A 45 -5.328 -8.592 -13.351 1.00 0.00 N ATOM 631 CA SER A 45 -5.211 -7.147 -13.511 1.00 0.00 C ATOM 632 C SER A 45 -5.611 -6.722 -14.921 1.00 0.00 C ATOM 633 O SER A 45 -6.377 -5.778 -15.103 1.00 0.00 O ATOM 634 CB SER A 45 -3.780 -6.694 -13.216 1.00 0.00 C ATOM 635 OG SER A 45 -3.502 -6.756 -11.828 1.00 0.00 O ATOM 0 H SER A 45 -4.738 -9.135 -13.982 1.00 0.00 H new ATOM 0 HA SER A 45 -5.888 -6.672 -12.801 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.076 -7.324 -13.760 1.00 0.00 H new ATOM 0 HB3 SER A 45 -3.637 -5.674 -13.574 1.00 0.00 H new ATOM 0 HG SER A 45 -2.581 -6.463 -11.665 1.00 0.00 H new ATOM 641 N GLY A 46 -5.083 -7.428 -15.917 1.00 0.00 N ATOM 642 CA GLY A 46 -5.395 -7.110 -17.298 1.00 0.00 C ATOM 643 C GLY A 46 -4.549 -7.897 -18.280 1.00 0.00 C ATOM 644 O GLY A 46 -3.706 -7.345 -18.986 1.00 0.00 O ATOM 0 H GLY A 46 -4.445 -8.214 -15.792 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -6.449 -7.315 -17.486 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.243 -6.044 -17.465 1.00 0.00 H new ATOM 648 N PRO A 47 -4.769 -9.219 -18.330 1.00 0.00 N ATOM 649 CA PRO A 47 -4.029 -10.111 -19.228 1.00 0.00 C ATOM 650 C PRO A 47 -4.396 -9.895 -20.692 1.00 0.00 C ATOM 651 O PRO A 47 -3.522 -9.776 -21.549 1.00 0.00 O ATOM 652 CB PRO A 47 -4.456 -11.508 -18.770 1.00 0.00 C ATOM 653 CG PRO A 47 -5.793 -11.310 -18.145 1.00 0.00 C ATOM 654 CD PRO A 47 -5.759 -9.945 -17.515 1.00 0.00 C ATOM 0 HA PRO A 47 -2.954 -9.940 -19.177 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.510 -12.200 -19.610 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.744 -11.926 -18.058 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.586 -11.376 -18.890 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.992 -12.079 -17.399 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.736 -9.463 -17.546 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.460 -9.993 -16.468 1.00 0.00 H new ATOM 662 N SER A 48 -5.695 -9.844 -20.970 1.00 0.00 N ATOM 663 CA SER A 48 -6.177 -9.646 -22.332 1.00 0.00 C ATOM 664 C SER A 48 -6.435 -8.168 -22.607 1.00 0.00 C ATOM 665 O SER A 48 -7.405 -7.593 -22.114 1.00 0.00 O ATOM 666 CB SER A 48 -7.457 -10.451 -22.565 1.00 0.00 C ATOM 667 OG SER A 48 -7.607 -10.787 -23.933 1.00 0.00 O ATOM 0 H SER A 48 -6.432 -9.937 -20.271 1.00 0.00 H new ATOM 0 HA SER A 48 -5.406 -9.996 -23.018 1.00 0.00 H new ATOM 0 HB2 SER A 48 -7.433 -11.360 -21.965 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.319 -9.873 -22.233 1.00 0.00 H new ATOM 0 HG SER A 48 -8.432 -11.303 -24.055 1.00 0.00 H new ATOM 673 N SER A 49 -5.558 -7.557 -23.397 1.00 0.00 N ATOM 674 CA SER A 49 -5.687 -6.145 -23.736 1.00 0.00 C ATOM 675 C SER A 49 -6.761 -5.937 -24.801 1.00 0.00 C ATOM 676 O SER A 49 -6.475 -5.949 -25.997 1.00 0.00 O ATOM 677 CB SER A 49 -4.349 -5.593 -24.231 1.00 0.00 C ATOM 678 OG SER A 49 -4.343 -4.176 -24.210 1.00 0.00 O ATOM 0 H SER A 49 -4.750 -8.018 -23.815 1.00 0.00 H new ATOM 0 HA SER A 49 -5.983 -5.607 -22.836 1.00 0.00 H new ATOM 0 HB2 SER A 49 -3.541 -5.973 -23.605 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.159 -5.946 -25.245 1.00 0.00 H new ATOM 0 HG SER A 49 -3.477 -3.848 -24.529 1.00 0.00 H new ATOM 684 N GLY A 50 -7.998 -5.747 -24.354 1.00 0.00 N ATOM 685 CA GLY A 50 -9.097 -5.540 -25.280 1.00 0.00 C ATOM 686 C GLY A 50 -10.434 -5.945 -24.692 1.00 0.00 C ATOM 687 O GLY A 50 -11.256 -6.515 -25.410 1.00 0.00 O ATOM 0 H GLY A 50 -8.259 -5.733 -23.368 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -9.133 -4.489 -25.567 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.915 -6.113 -26.189 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.770 6.448 -7.076 1.00 0.00 ZN