USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 316 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 Set 1.1: A 43 CYS SG : rot 80:sc= 0.111 USER MOD Set 1.2: A 45 CYS SG : rot -73:sc= -0.185 USER MOD Set 1.3: A 47 ASN : amide:sc= 0 K(o=-11,f=-8.2) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -11.9! C(o=-11!,f=-7.3!) USER MOD Set 1.5: A 61 CYS SG : rot 122:sc= 1.46 USER MOD Set 2.1: A 28 CYS SG : rot 157:sc= -1.08 USER MOD Set 2.2: A 31 CYS SG : rot -39:sc= -0.0647 USER MOD Set 2.3: A 50 CYS SG : rot -130:sc= 0.507 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -7.41! C(o=-8.1!,f=-9.1!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 14:sc= 1.18 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0728 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HE2:sc= -0.406 K(o=-0.41,f=-1.4) USER MOD Single : A 10 HIS : no HD1:sc= -0.183 X(o=-0.18,f=-0.0051) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 33 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.005) USER MOD Single : A 34 LYS NZ :NH3+ 158:sc= -0.565 (180deg=-1.14) USER MOD Single : A 48 ASN : amide:sc= -1.45! K(o=-1.4!,f=-0.56) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.789 K(o=-0.79,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -40.093 40.487 -67.269 1.00 0.00 N ATOM 2 CA GLY A 1 -39.591 39.229 -66.746 1.00 0.00 C ATOM 3 C GLY A 1 -38.816 39.406 -65.456 1.00 0.00 C ATOM 4 O GLY A 1 -37.961 40.286 -65.352 1.00 0.00 O ATOM 0 H1 GLY A 1 -40.615 40.312 -68.151 1.00 0.00 H new ATOM 0 H2 GLY A 1 -40.728 40.924 -66.571 1.00 0.00 H new ATOM 0 H3 GLY A 1 -39.295 41.127 -67.460 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -40.427 38.551 -66.574 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -38.948 38.760 -67.491 1.00 0.00 H new ATOM 8 N SER A 2 -39.116 38.568 -64.468 1.00 0.00 N ATOM 9 CA SER A 2 -38.445 38.639 -63.175 1.00 0.00 C ATOM 10 C SER A 2 -38.725 37.388 -62.348 1.00 0.00 C ATOM 11 O SER A 2 -39.802 36.799 -62.439 1.00 0.00 O ATOM 12 CB SER A 2 -38.898 39.883 -62.409 1.00 0.00 C ATOM 13 OG SER A 2 -38.232 41.043 -62.879 1.00 0.00 O ATOM 0 H SER A 2 -39.819 37.832 -64.538 1.00 0.00 H new ATOM 0 HA SER A 2 -37.372 38.702 -63.354 1.00 0.00 H new ATOM 0 HB2 SER A 2 -39.975 40.009 -62.518 1.00 0.00 H new ATOM 0 HB3 SER A 2 -38.699 39.751 -61.345 1.00 0.00 H new ATOM 0 HG SER A 2 -37.799 40.847 -63.736 1.00 0.00 H new ATOM 19 N SER A 3 -37.748 36.989 -61.541 1.00 0.00 N ATOM 20 CA SER A 3 -37.886 35.806 -60.700 1.00 0.00 C ATOM 21 C SER A 3 -36.679 35.648 -59.781 1.00 0.00 C ATOM 22 O SER A 3 -35.704 36.391 -59.885 1.00 0.00 O ATOM 23 CB SER A 3 -38.050 34.555 -61.565 1.00 0.00 C ATOM 24 OG SER A 3 -38.672 33.509 -60.839 1.00 0.00 O ATOM 0 H SER A 3 -36.852 37.468 -61.452 1.00 0.00 H new ATOM 0 HA SER A 3 -38.776 35.932 -60.083 1.00 0.00 H new ATOM 0 HB2 SER A 3 -38.646 34.794 -62.446 1.00 0.00 H new ATOM 0 HB3 SER A 3 -37.074 34.225 -61.920 1.00 0.00 H new ATOM 0 HG SER A 3 -38.766 32.722 -61.415 1.00 0.00 H new ATOM 30 N GLY A 4 -36.753 34.674 -58.879 1.00 0.00 N ATOM 31 CA GLY A 4 -35.660 34.435 -57.954 1.00 0.00 C ATOM 32 C GLY A 4 -36.146 34.125 -56.552 1.00 0.00 C ATOM 33 O GLY A 4 -37.200 34.602 -56.133 1.00 0.00 O ATOM 0 H GLY A 4 -37.550 34.046 -58.772 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -35.055 33.604 -58.318 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -35.013 35.312 -57.926 1.00 0.00 H new ATOM 37 N SER A 5 -35.375 33.322 -55.825 1.00 0.00 N ATOM 38 CA SER A 5 -35.735 32.944 -54.463 1.00 0.00 C ATOM 39 C SER A 5 -34.618 32.137 -53.810 1.00 0.00 C ATOM 40 O SER A 5 -33.803 31.517 -54.494 1.00 0.00 O ATOM 41 CB SER A 5 -37.033 32.133 -54.462 1.00 0.00 C ATOM 42 OG SER A 5 -37.290 31.583 -53.182 1.00 0.00 O ATOM 0 H SER A 5 -34.498 32.921 -56.156 1.00 0.00 H new ATOM 0 HA SER A 5 -35.885 33.857 -53.887 1.00 0.00 H new ATOM 0 HB2 SER A 5 -37.865 32.771 -54.760 1.00 0.00 H new ATOM 0 HB3 SER A 5 -36.966 31.332 -55.198 1.00 0.00 H new ATOM 0 HG SER A 5 -38.125 31.071 -53.208 1.00 0.00 H new ATOM 48 N SER A 6 -34.586 32.149 -52.481 1.00 0.00 N ATOM 49 CA SER A 6 -33.567 31.421 -51.734 1.00 0.00 C ATOM 50 C SER A 6 -33.873 31.439 -50.239 1.00 0.00 C ATOM 51 O SER A 6 -34.557 32.334 -49.745 1.00 0.00 O ATOM 52 CB SER A 6 -32.186 32.028 -51.990 1.00 0.00 C ATOM 53 OG SER A 6 -31.166 31.058 -51.831 1.00 0.00 O ATOM 0 H SER A 6 -35.254 32.655 -51.900 1.00 0.00 H new ATOM 0 HA SER A 6 -33.571 30.386 -52.076 1.00 0.00 H new ATOM 0 HB2 SER A 6 -32.147 32.439 -52.999 1.00 0.00 H new ATOM 0 HB3 SER A 6 -32.016 32.856 -51.302 1.00 0.00 H new ATOM 0 HG SER A 6 -30.293 31.470 -52.002 1.00 0.00 H new ATOM 59 N GLY A 7 -33.360 30.442 -49.524 1.00 0.00 N ATOM 60 CA GLY A 7 -33.589 30.360 -48.094 1.00 0.00 C ATOM 61 C GLY A 7 -33.034 29.086 -47.489 1.00 0.00 C ATOM 62 O GLY A 7 -33.448 27.986 -47.856 1.00 0.00 O ATOM 0 H GLY A 7 -32.790 29.690 -49.910 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -33.130 31.220 -47.606 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -34.660 30.415 -47.897 1.00 0.00 H new ATOM 66 N ILE A 8 -32.094 29.233 -46.562 1.00 0.00 N ATOM 67 CA ILE A 8 -31.481 28.084 -45.907 1.00 0.00 C ATOM 68 C ILE A 8 -31.189 28.379 -44.440 1.00 0.00 C ATOM 69 O ILE A 8 -30.553 29.382 -44.112 1.00 0.00 O ATOM 70 CB ILE A 8 -30.173 27.668 -46.606 1.00 0.00 C ATOM 71 CG1 ILE A 8 -30.438 27.336 -48.076 1.00 0.00 C ATOM 72 CG2 ILE A 8 -29.546 26.480 -45.893 1.00 0.00 C ATOM 73 CD1 ILE A 8 -30.323 28.530 -48.996 1.00 0.00 C ATOM 0 H ILE A 8 -31.740 30.136 -46.247 1.00 0.00 H new ATOM 0 HA ILE A 8 -32.196 27.264 -45.975 1.00 0.00 H new ATOM 0 HB ILE A 8 -29.473 28.503 -46.562 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -29.734 26.569 -48.399 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -31.437 26.911 -48.169 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -28.623 26.198 -46.399 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -29.326 26.750 -44.860 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -30.239 25.639 -45.908 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -30.524 28.220 -50.021 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -31.046 29.289 -48.699 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -29.316 28.943 -48.932 1.00 0.00 H new ATOM 85 N HIS A 9 -31.656 27.499 -43.560 1.00 0.00 N ATOM 86 CA HIS A 9 -31.442 27.664 -42.127 1.00 0.00 C ATOM 87 C HIS A 9 -31.274 26.310 -41.443 1.00 0.00 C ATOM 88 O HIS A 9 -32.104 25.415 -41.604 1.00 0.00 O ATOM 89 CB HIS A 9 -32.612 28.422 -41.499 1.00 0.00 C ATOM 90 CG HIS A 9 -33.953 27.860 -41.859 1.00 0.00 C ATOM 91 ND1 HIS A 9 -34.486 26.741 -41.254 1.00 0.00 N ATOM 92 CD2 HIS A 9 -34.870 28.269 -42.765 1.00 0.00 C ATOM 93 CE1 HIS A 9 -35.673 26.485 -41.775 1.00 0.00 C ATOM 94 NE2 HIS A 9 -35.930 27.398 -42.694 1.00 0.00 N ATOM 0 H HIS A 9 -32.185 26.665 -43.814 1.00 0.00 H new ATOM 0 HA HIS A 9 -30.527 28.240 -41.986 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -32.502 28.410 -40.415 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -32.568 29.465 -41.812 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -34.034 26.196 -40.519 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -34.785 29.122 -43.422 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -36.322 25.668 -41.497 1.00 0.00 H new ATOM 102 N HIS A 10 -30.193 26.167 -40.682 1.00 0.00 N ATOM 103 CA HIS A 10 -29.916 24.922 -39.974 1.00 0.00 C ATOM 104 C HIS A 10 -28.871 25.139 -38.884 1.00 0.00 C ATOM 105 O HIS A 10 -28.015 26.017 -38.995 1.00 0.00 O ATOM 106 CB HIS A 10 -29.434 23.851 -40.953 1.00 0.00 C ATOM 107 CG HIS A 10 -29.774 22.456 -40.529 1.00 0.00 C ATOM 108 ND1 HIS A 10 -28.903 21.395 -40.662 1.00 0.00 N ATOM 109 CD2 HIS A 10 -30.897 21.949 -39.969 1.00 0.00 C ATOM 110 CE1 HIS A 10 -29.476 20.297 -40.205 1.00 0.00 C ATOM 111 NE2 HIS A 10 -30.687 20.606 -39.778 1.00 0.00 N ATOM 0 H HIS A 10 -29.495 26.897 -40.540 1.00 0.00 H new ATOM 0 HA HIS A 10 -30.840 24.585 -39.505 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -29.873 24.042 -41.932 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -28.353 23.934 -41.067 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -31.792 22.499 -39.719 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -29.030 19.313 -40.184 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -31.357 19.953 -39.372 1.00 0.00 H new ATOM 119 N LEU A 11 -28.947 24.333 -37.830 1.00 0.00 N ATOM 120 CA LEU A 11 -28.008 24.436 -36.718 1.00 0.00 C ATOM 121 C LEU A 11 -28.154 23.250 -35.771 1.00 0.00 C ATOM 122 O LEU A 11 -29.202 23.036 -35.161 1.00 0.00 O ATOM 123 CB LEU A 11 -28.232 25.743 -35.956 1.00 0.00 C ATOM 124 CG LEU A 11 -27.041 26.262 -35.150 1.00 0.00 C ATOM 125 CD1 LEU A 11 -26.732 25.327 -33.991 1.00 0.00 C ATOM 126 CD2 LEU A 11 -25.822 26.426 -36.045 1.00 0.00 C ATOM 0 H LEU A 11 -29.649 23.601 -37.722 1.00 0.00 H new ATOM 0 HA LEU A 11 -26.997 24.429 -37.126 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -28.524 26.512 -36.671 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -29.073 25.604 -35.276 1.00 0.00 H new ATOM 0 HG LEU A 11 -27.301 27.239 -34.742 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -25.881 25.713 -33.429 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -27.600 25.261 -33.335 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -26.492 24.336 -34.377 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -24.984 26.796 -35.454 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -25.560 25.463 -36.483 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -26.047 27.137 -36.840 1.00 0.00 H new ATOM 138 N PRO A 12 -27.078 22.461 -35.640 1.00 0.00 N ATOM 139 CA PRO A 12 -27.060 21.284 -34.766 1.00 0.00 C ATOM 140 C PRO A 12 -27.085 21.660 -33.288 1.00 0.00 C ATOM 141 O PRO A 12 -26.399 22.582 -32.846 1.00 0.00 O ATOM 142 CB PRO A 12 -25.738 20.598 -35.121 1.00 0.00 C ATOM 143 CG PRO A 12 -24.872 21.692 -35.643 1.00 0.00 C ATOM 144 CD PRO A 12 -25.795 22.656 -36.336 1.00 0.00 C ATOM 0 HA PRO A 12 -27.936 20.653 -34.914 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -25.292 20.122 -34.248 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -25.885 19.818 -35.868 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -24.332 22.182 -34.833 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -24.125 21.302 -36.334 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -25.442 23.684 -36.248 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -25.878 22.438 -37.401 1.00 0.00 H new ATOM 152 N PRO A 13 -27.893 20.931 -32.505 1.00 0.00 N ATOM 153 CA PRO A 13 -28.026 21.169 -31.064 1.00 0.00 C ATOM 154 C PRO A 13 -26.768 20.781 -30.294 1.00 0.00 C ATOM 155 O PRO A 13 -25.950 19.997 -30.776 1.00 0.00 O ATOM 156 CB PRO A 13 -29.197 20.270 -30.663 1.00 0.00 C ATOM 157 CG PRO A 13 -29.210 19.185 -31.684 1.00 0.00 C ATOM 158 CD PRO A 13 -28.740 19.817 -32.965 1.00 0.00 C ATOM 0 HA PRO A 13 -28.184 22.224 -30.838 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -29.061 19.867 -29.659 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -30.137 20.822 -30.660 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -28.555 18.365 -31.390 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -30.211 18.769 -31.798 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -28.179 19.112 -33.579 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -29.576 20.170 -33.569 1.00 0.00 H new ATOM 166 N VAL A 14 -26.619 21.335 -29.095 1.00 0.00 N ATOM 167 CA VAL A 14 -25.462 21.045 -28.258 1.00 0.00 C ATOM 168 C VAL A 14 -25.889 20.535 -26.886 1.00 0.00 C ATOM 169 O VAL A 14 -26.773 21.107 -26.246 1.00 0.00 O ATOM 170 CB VAL A 14 -24.574 22.291 -28.076 1.00 0.00 C ATOM 171 CG1 VAL A 14 -25.363 23.419 -27.427 1.00 0.00 C ATOM 172 CG2 VAL A 14 -23.340 21.951 -27.254 1.00 0.00 C ATOM 0 H VAL A 14 -27.286 21.987 -28.682 1.00 0.00 H new ATOM 0 HA VAL A 14 -24.889 20.271 -28.768 1.00 0.00 H new ATOM 0 HB VAL A 14 -24.246 22.628 -29.059 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -24.720 24.291 -27.306 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -26.212 23.679 -28.059 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -25.723 23.096 -26.450 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -22.725 22.843 -27.136 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -23.645 21.588 -26.273 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -22.765 21.178 -27.764 1.00 0.00 H new ATOM 182 N LYS A 15 -25.257 19.456 -26.439 1.00 0.00 N ATOM 183 CA LYS A 15 -25.569 18.868 -25.141 1.00 0.00 C ATOM 184 C LYS A 15 -24.494 17.870 -24.723 1.00 0.00 C ATOM 185 O LYS A 15 -23.882 17.214 -25.565 1.00 0.00 O ATOM 186 CB LYS A 15 -26.933 18.175 -25.188 1.00 0.00 C ATOM 187 CG LYS A 15 -26.953 16.928 -26.055 1.00 0.00 C ATOM 188 CD LYS A 15 -28.371 16.530 -26.426 1.00 0.00 C ATOM 189 CE LYS A 15 -28.822 17.207 -27.711 1.00 0.00 C ATOM 190 NZ LYS A 15 -28.455 16.412 -28.915 1.00 0.00 N ATOM 0 H LYS A 15 -24.525 18.970 -26.957 1.00 0.00 H new ATOM 0 HA LYS A 15 -25.600 19.671 -24.404 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -27.230 17.907 -24.174 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -27.676 18.879 -25.562 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -26.375 17.105 -26.962 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -26.471 16.107 -25.524 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -28.427 15.448 -26.545 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -29.049 16.797 -25.615 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -29.902 17.351 -27.686 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -28.370 18.197 -27.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -28.780 16.907 -29.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -27.422 16.296 -28.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -28.906 15.476 -28.864 1.00 0.00 H new ATOM 204 N ALA A 16 -24.271 17.760 -23.418 1.00 0.00 N ATOM 205 CA ALA A 16 -23.273 16.839 -22.888 1.00 0.00 C ATOM 206 C ALA A 16 -23.577 16.473 -21.440 1.00 0.00 C ATOM 207 O ALA A 16 -23.742 17.336 -20.577 1.00 0.00 O ATOM 208 CB ALA A 16 -21.882 17.447 -23.000 1.00 0.00 C ATOM 0 H ALA A 16 -24.768 18.297 -22.708 1.00 0.00 H new ATOM 0 HA ALA A 16 -23.307 15.925 -23.481 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.146 16.749 -22.601 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -21.657 17.651 -24.047 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -21.845 18.377 -22.433 1.00 0.00 H new ATOM 214 N PRO A 17 -23.655 15.163 -21.163 1.00 0.00 N ATOM 215 CA PRO A 17 -23.940 14.653 -19.819 1.00 0.00 C ATOM 216 C PRO A 17 -22.785 14.888 -18.852 1.00 0.00 C ATOM 217 O PRO A 17 -21.633 14.572 -19.156 1.00 0.00 O ATOM 218 CB PRO A 17 -24.150 13.153 -20.046 1.00 0.00 C ATOM 219 CG PRO A 17 -23.382 12.846 -21.285 1.00 0.00 C ATOM 220 CD PRO A 17 -23.469 14.078 -22.142 1.00 0.00 C ATOM 0 HA PRO A 17 -24.796 15.154 -19.366 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -23.786 12.570 -19.200 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -25.207 12.915 -20.166 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -22.345 12.605 -21.052 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -23.802 11.982 -21.800 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -22.564 14.221 -22.733 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -24.302 14.022 -22.843 1.00 0.00 H new ATOM 402 N HIS A 27 -5.261 6.035 -6.335 1.00 0.00 N ATOM 403 CA HIS A 27 -4.848 5.459 -7.610 1.00 0.00 C ATOM 404 C HIS A 27 -3.336 5.263 -7.653 1.00 0.00 C ATOM 405 O HIS A 27 -2.576 6.108 -7.178 1.00 0.00 O ATOM 406 CB HIS A 27 -5.292 6.356 -8.766 1.00 0.00 C ATOM 407 CG HIS A 27 -4.965 7.803 -8.560 1.00 0.00 C ATOM 408 ND1 HIS A 27 -5.859 8.709 -8.030 1.00 0.00 N ATOM 409 CD2 HIS A 27 -3.833 8.500 -8.816 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.292 9.900 -7.970 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.062 9.801 -8.440 1.00 0.00 N ATOM 0 HA HIS A 27 -5.325 4.484 -7.713 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.818 6.012 -9.685 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.368 6.251 -8.904 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.920 8.106 -9.237 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.756 10.802 -7.599 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.391 10.566 -8.512 1.00 0.00 H new ATOM 419 N CYS A 28 -2.905 4.144 -8.226 1.00 0.00 N ATOM 420 CA CYS A 28 -1.484 3.836 -8.331 1.00 0.00 C ATOM 421 C CYS A 28 -0.672 5.100 -8.598 1.00 0.00 C ATOM 422 O CYS A 28 -1.170 6.057 -9.192 1.00 0.00 O ATOM 423 CB CYS A 28 -1.243 2.817 -9.446 1.00 0.00 C ATOM 424 SG CYS A 28 0.508 2.371 -9.680 1.00 0.00 S ATOM 0 H CYS A 28 -3.520 3.435 -8.625 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.159 3.410 -7.382 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.811 1.913 -9.226 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.633 3.219 -10.381 1.00 0.00 H new ATOM 0 HG CYS A 28 0.586 1.211 -10.262 1.00 0.00 H new ATOM 429 N PHE A 29 0.581 5.096 -8.156 1.00 0.00 N ATOM 430 CA PHE A 29 1.463 6.242 -8.346 1.00 0.00 C ATOM 431 C PHE A 29 2.338 6.055 -9.582 1.00 0.00 C ATOM 432 O PHE A 29 2.736 7.026 -10.227 1.00 0.00 O ATOM 433 CB PHE A 29 2.343 6.445 -7.111 1.00 0.00 C ATOM 434 CG PHE A 29 3.250 7.639 -7.211 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.726 8.916 -7.326 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.626 7.483 -7.191 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.558 10.015 -7.419 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.464 8.578 -7.283 1.00 0.00 C ATOM 439 CZ PHE A 29 4.929 9.847 -7.397 1.00 0.00 C ATOM 0 H PHE A 29 1.009 4.312 -7.664 1.00 0.00 H new ATOM 0 HA PHE A 29 0.843 7.126 -8.491 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.705 6.556 -6.234 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.947 5.552 -6.955 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.655 9.054 -7.343 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.049 6.493 -7.102 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.137 11.005 -7.509 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.535 8.442 -7.266 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.581 10.705 -7.469 1.00 0.00 H new ATOM 449 N LEU A 30 2.633 4.802 -9.907 1.00 0.00 N ATOM 450 CA LEU A 30 3.461 4.486 -11.066 1.00 0.00 C ATOM 451 C LEU A 30 2.730 4.815 -12.363 1.00 0.00 C ATOM 452 O LEU A 30 3.069 5.777 -13.053 1.00 0.00 O ATOM 453 CB LEU A 30 3.854 3.008 -11.049 1.00 0.00 C ATOM 454 CG LEU A 30 4.810 2.555 -12.153 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.157 3.246 -12.010 1.00 0.00 C ATOM 456 CD2 LEU A 30 4.979 1.043 -12.126 1.00 0.00 C ATOM 0 H LEU A 30 2.311 3.987 -9.384 1.00 0.00 H new ATOM 0 HA LEU A 30 4.363 5.096 -11.014 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.312 2.786 -10.085 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.945 2.410 -11.115 1.00 0.00 H new ATOM 0 HG LEU A 30 4.381 2.835 -13.115 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.824 2.911 -12.804 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.022 4.325 -12.081 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.592 2.998 -11.042 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.663 0.739 -12.919 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.384 0.739 -11.161 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.011 0.566 -12.279 1.00 0.00 H new ATOM 468 N CYS A 31 1.723 4.011 -12.689 1.00 0.00 N ATOM 469 CA CYS A 31 0.942 4.217 -13.902 1.00 0.00 C ATOM 470 C CYS A 31 -0.255 5.124 -13.632 1.00 0.00 C ATOM 471 O CYS A 31 -0.508 6.073 -14.373 1.00 0.00 O ATOM 472 CB CYS A 31 0.462 2.875 -14.459 1.00 0.00 C ATOM 473 SG CYS A 31 -0.667 1.971 -13.350 1.00 0.00 S ATOM 0 H CYS A 31 1.429 3.211 -12.129 1.00 0.00 H new ATOM 0 HA CYS A 31 1.584 4.701 -14.638 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.041 3.048 -15.410 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.330 2.248 -14.666 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.268 2.107 -12.120 1.00 0.00 H new ATOM 478 N GLY A 32 -0.988 4.826 -12.563 1.00 0.00 N ATOM 479 CA GLY A 32 -2.148 5.624 -12.213 1.00 0.00 C ATOM 480 C GLY A 32 -3.443 4.844 -12.324 1.00 0.00 C ATOM 481 O GLY A 32 -4.512 5.424 -12.512 1.00 0.00 O ATOM 0 H GLY A 32 -0.799 4.046 -11.933 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.037 5.994 -11.194 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.196 6.496 -12.865 1.00 0.00 H new ATOM 485 N LYS A 33 -3.348 3.523 -12.211 1.00 0.00 N ATOM 486 CA LYS A 33 -4.520 2.661 -12.300 1.00 0.00 C ATOM 487 C LYS A 33 -5.328 2.704 -11.007 1.00 0.00 C ATOM 488 O LYS A 33 -4.801 3.036 -9.944 1.00 0.00 O ATOM 489 CB LYS A 33 -4.098 1.221 -12.602 1.00 0.00 C ATOM 490 CG LYS A 33 -5.202 0.203 -12.373 1.00 0.00 C ATOM 491 CD LYS A 33 -4.730 -1.209 -12.679 1.00 0.00 C ATOM 492 CE LYS A 33 -5.902 -2.165 -12.843 1.00 0.00 C ATOM 493 NZ LYS A 33 -6.556 -2.018 -14.173 1.00 0.00 N ATOM 0 H LYS A 33 -2.470 3.026 -12.057 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.148 3.028 -13.112 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.767 1.158 -13.638 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.242 0.963 -11.978 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.540 0.258 -11.338 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.058 0.446 -13.002 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.132 -1.205 -13.591 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.083 -1.560 -11.875 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.554 -3.191 -12.721 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.634 -1.981 -12.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.328 -2.710 -14.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.941 -1.056 -14.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.857 -2.185 -14.924 1.00 0.00 H new ATOM 507 N LYS A 34 -6.609 2.366 -11.103 1.00 0.00 N ATOM 508 CA LYS A 34 -7.490 2.363 -9.941 1.00 0.00 C ATOM 509 C LYS A 34 -6.977 1.404 -8.871 1.00 0.00 C ATOM 510 O LYS A 34 -6.684 0.242 -9.153 1.00 0.00 O ATOM 511 CB LYS A 34 -8.911 1.972 -10.352 1.00 0.00 C ATOM 512 CG LYS A 34 -9.776 3.155 -10.751 1.00 0.00 C ATOM 513 CD LYS A 34 -10.558 3.698 -9.566 1.00 0.00 C ATOM 514 CE LYS A 34 -11.906 3.007 -9.425 1.00 0.00 C ATOM 515 NZ LYS A 34 -11.768 1.629 -8.877 1.00 0.00 N ATOM 0 H LYS A 34 -7.061 2.090 -11.975 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.503 3.370 -9.525 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.859 1.273 -11.186 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.388 1.447 -9.525 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.148 3.943 -11.166 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -10.468 2.852 -11.537 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -9.980 3.560 -8.653 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.709 4.771 -9.689 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.549 3.595 -8.771 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.395 2.964 -10.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.670 1.333 -8.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.515 0.974 -9.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.023 1.617 -8.152 1.00 0.00 H new ATOM 604 N PHE A 41 -2.681 -1.465 -2.337 1.00 0.00 N ATOM 605 CA PHE A 41 -1.613 -2.111 -1.584 1.00 0.00 C ATOM 606 C PHE A 41 -0.640 -1.078 -1.022 1.00 0.00 C ATOM 607 O PHE A 41 -0.756 0.114 -1.304 1.00 0.00 O ATOM 608 CB PHE A 41 -0.862 -3.105 -2.473 1.00 0.00 C ATOM 609 CG PHE A 41 -1.697 -4.279 -2.897 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.083 -5.240 -1.976 1.00 0.00 C ATOM 611 CD2 PHE A 41 -2.095 -4.423 -4.216 1.00 0.00 C ATOM 612 CE1 PHE A 41 -2.851 -6.322 -2.363 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.864 -5.502 -4.609 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.241 -6.454 -3.681 1.00 0.00 C ATOM 0 HA PHE A 41 -2.065 -2.649 -0.751 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.502 -2.586 -3.361 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.016 -3.468 -1.938 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.780 -5.142 -0.944 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.801 -3.683 -4.946 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.146 -7.064 -1.635 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -3.170 -5.601 -5.640 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.840 -7.300 -3.986 1.00 0.00 H new ATOM 624 N GLU A 42 0.317 -1.546 -0.227 1.00 0.00 N ATOM 625 CA GLU A 42 1.309 -0.662 0.375 1.00 0.00 C ATOM 626 C GLU A 42 2.719 -1.207 0.168 1.00 0.00 C ATOM 627 O GLU A 42 2.968 -2.400 0.346 1.00 0.00 O ATOM 628 CB GLU A 42 1.030 -0.489 1.869 1.00 0.00 C ATOM 629 CG GLU A 42 0.036 0.617 2.179 1.00 0.00 C ATOM 630 CD GLU A 42 -1.398 0.126 2.194 1.00 0.00 C ATOM 631 OE1 GLU A 42 -1.981 -0.040 1.102 1.00 0.00 O ATOM 632 OE2 GLU A 42 -1.938 -0.094 3.298 1.00 0.00 O ATOM 0 H GLU A 42 0.427 -2.531 0.015 1.00 0.00 H new ATOM 0 HA GLU A 42 1.239 0.309 -0.114 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.651 -1.429 2.270 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.968 -0.278 2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.276 1.055 3.148 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.137 1.409 1.437 1.00 0.00 H new ATOM 639 N CYS A 43 3.639 -0.324 -0.208 1.00 0.00 N ATOM 640 CA CYS A 43 5.024 -0.715 -0.440 1.00 0.00 C ATOM 641 C CYS A 43 5.922 -0.235 0.697 1.00 0.00 C ATOM 642 O CYS A 43 5.536 0.630 1.484 1.00 0.00 O ATOM 643 CB CYS A 43 5.520 -0.145 -1.770 1.00 0.00 C ATOM 644 SG CYS A 43 7.182 -0.716 -2.249 1.00 0.00 S ATOM 0 H CYS A 43 3.450 0.667 -0.358 1.00 0.00 H new ATOM 0 HA CYS A 43 5.067 -1.803 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.814 -0.416 -2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.525 0.943 -1.707 1.00 0.00 H new ATOM 0 HG CYS A 43 7.100 -1.905 -2.768 1.00 0.00 H new ATOM 649 N ARG A 44 7.121 -0.803 0.777 1.00 0.00 N ATOM 650 CA ARG A 44 8.073 -0.435 1.817 1.00 0.00 C ATOM 651 C ARG A 44 8.235 1.081 1.894 1.00 0.00 C ATOM 652 O ARG A 44 8.403 1.644 2.976 1.00 0.00 O ATOM 653 CB ARG A 44 9.429 -1.091 1.553 1.00 0.00 C ATOM 654 CG ARG A 44 9.373 -2.609 1.507 1.00 0.00 C ATOM 655 CD ARG A 44 9.577 -3.216 2.886 1.00 0.00 C ATOM 656 NE ARG A 44 8.874 -4.488 3.034 1.00 0.00 N ATOM 657 CZ ARG A 44 9.218 -5.419 3.916 1.00 0.00 C ATOM 658 NH1 ARG A 44 10.250 -5.223 4.725 1.00 0.00 N ATOM 659 NH2 ARG A 44 8.529 -6.551 3.991 1.00 0.00 N ATOM 0 H ARG A 44 7.456 -1.520 0.133 1.00 0.00 H new ATOM 0 HA ARG A 44 7.685 -0.791 2.772 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.824 -0.722 0.606 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.129 -0.785 2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.410 -2.927 1.107 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.139 -2.982 0.827 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.642 -3.368 3.061 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.226 -2.517 3.645 1.00 0.00 H new ATOM 0 HE ARG A 44 8.075 -4.671 2.427 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.783 -4.355 4.671 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.511 -5.940 5.401 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.734 -6.706 3.371 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.794 -7.265 4.669 1.00 0.00 H new ATOM 673 N CYS A 45 8.185 1.735 0.739 1.00 0.00 N ATOM 674 CA CYS A 45 8.327 3.185 0.674 1.00 0.00 C ATOM 675 C CYS A 45 7.071 3.878 1.193 1.00 0.00 C ATOM 676 O CYS A 45 7.149 4.913 1.854 1.00 0.00 O ATOM 677 CB CYS A 45 8.610 3.626 -0.764 1.00 0.00 C ATOM 678 SG CYS A 45 7.298 3.186 -1.948 1.00 0.00 S ATOM 0 H CYS A 45 8.047 1.284 -0.165 1.00 0.00 H new ATOM 0 HA CYS A 45 9.167 3.472 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.752 4.707 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.547 3.177 -1.093 1.00 0.00 H new ATOM 0 HG CYS A 45 7.335 1.908 -2.182 1.00 0.00 H new ATOM 683 N GLY A 46 5.913 3.300 0.888 1.00 0.00 N ATOM 684 CA GLY A 46 4.657 3.876 1.332 1.00 0.00 C ATOM 685 C GLY A 46 3.728 4.198 0.178 1.00 0.00 C ATOM 686 O GLY A 46 2.508 4.104 0.311 1.00 0.00 O ATOM 0 H GLY A 46 5.822 2.443 0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.162 3.181 2.010 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.858 4.786 1.898 1.00 0.00 H new ATOM 690 N ASN A 47 4.305 4.580 -0.956 1.00 0.00 N ATOM 691 CA ASN A 47 3.520 4.919 -2.137 1.00 0.00 C ATOM 692 C ASN A 47 2.554 3.792 -2.490 1.00 0.00 C ATOM 693 O ASN A 47 2.898 2.615 -2.398 1.00 0.00 O ATOM 694 CB ASN A 47 4.442 5.207 -3.323 1.00 0.00 C ATOM 695 CG ASN A 47 5.278 6.455 -3.117 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.858 7.391 -2.437 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.468 6.474 -3.706 1.00 0.00 N ATOM 0 H ASN A 47 5.314 4.663 -1.082 1.00 0.00 H new ATOM 0 HA ASN A 47 2.939 5.814 -1.912 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.101 4.354 -3.482 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.843 5.320 -4.226 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.075 7.288 -3.604 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.775 5.675 -4.261 1.00 0.00 H new ATOM 704 N ASN A 48 1.344 4.163 -2.896 1.00 0.00 N ATOM 705 CA ASN A 48 0.328 3.183 -3.263 1.00 0.00 C ATOM 706 C ASN A 48 0.421 2.832 -4.745 1.00 0.00 C ATOM 707 O ASN A 48 0.443 3.715 -5.603 1.00 0.00 O ATOM 708 CB ASN A 48 -1.068 3.720 -2.942 1.00 0.00 C ATOM 709 CG ASN A 48 -2.148 3.063 -3.780 1.00 0.00 C ATOM 710 OD1 ASN A 48 -2.869 2.185 -3.306 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.263 3.485 -5.034 1.00 0.00 N ATOM 0 H ASN A 48 1.043 5.134 -2.979 1.00 0.00 H new ATOM 0 HA ASN A 48 0.505 2.278 -2.681 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.283 3.558 -1.886 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.087 4.797 -3.109 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -2.971 3.079 -5.646 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -1.644 4.215 -5.385 1.00 0.00 H new ATOM 718 N PHE A 49 0.476 1.537 -5.039 1.00 0.00 N ATOM 719 CA PHE A 49 0.567 1.069 -6.417 1.00 0.00 C ATOM 720 C PHE A 49 -0.516 0.037 -6.713 1.00 0.00 C ATOM 721 O PHE A 49 -1.177 -0.466 -5.804 1.00 0.00 O ATOM 722 CB PHE A 49 1.948 0.466 -6.682 1.00 0.00 C ATOM 723 CG PHE A 49 3.077 1.432 -6.463 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.251 2.517 -7.306 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.964 1.255 -5.413 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.289 3.409 -7.107 1.00 0.00 C ATOM 727 CE2 PHE A 49 5.003 2.143 -5.208 1.00 0.00 C ATOM 728 CZ PHE A 49 5.166 3.221 -6.057 1.00 0.00 C ATOM 0 H PHE A 49 0.459 0.793 -4.341 1.00 0.00 H new ATOM 0 HA PHE A 49 0.419 1.924 -7.076 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.089 -0.398 -6.033 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.986 0.102 -7.709 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.568 2.668 -8.129 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.842 0.413 -4.747 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.413 4.251 -7.772 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.687 1.995 -4.385 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.978 3.915 -5.900 1.00 0.00 H new ATOM 738 N CYS A 50 -0.695 -0.274 -7.993 1.00 0.00 N ATOM 739 CA CYS A 50 -1.698 -1.245 -8.412 1.00 0.00 C ATOM 740 C CYS A 50 -1.213 -2.670 -8.164 1.00 0.00 C ATOM 741 O CYS A 50 -0.030 -2.900 -7.916 1.00 0.00 O ATOM 742 CB CYS A 50 -2.031 -1.058 -9.894 1.00 0.00 C ATOM 743 SG CYS A 50 -0.590 -1.179 -11.001 1.00 0.00 S ATOM 0 H CYS A 50 -0.158 0.133 -8.758 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.598 -1.079 -7.820 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.765 -1.808 -10.188 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.499 -0.083 -10.030 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.572 -0.156 -11.803 1.00 0.00 H new ATOM 748 N ALA A 51 -2.136 -3.624 -8.233 1.00 0.00 N ATOM 749 CA ALA A 51 -1.803 -5.027 -8.019 1.00 0.00 C ATOM 750 C ALA A 51 -0.647 -5.459 -8.914 1.00 0.00 C ATOM 751 O ALA A 51 0.108 -6.370 -8.573 1.00 0.00 O ATOM 752 CB ALA A 51 -3.022 -5.903 -8.268 1.00 0.00 C ATOM 0 H ALA A 51 -3.121 -3.451 -8.436 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.490 -5.146 -6.982 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.759 -6.948 -8.105 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.821 -5.619 -7.583 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.361 -5.771 -9.295 1.00 0.00 H new ATOM 758 N SER A 52 -0.514 -4.800 -10.061 1.00 0.00 N ATOM 759 CA SER A 52 0.549 -5.120 -11.007 1.00 0.00 C ATOM 760 C SER A 52 1.858 -4.450 -10.601 1.00 0.00 C ATOM 761 O SER A 52 2.941 -4.993 -10.823 1.00 0.00 O ATOM 762 CB SER A 52 0.153 -4.680 -12.418 1.00 0.00 C ATOM 763 OG SER A 52 0.922 -5.357 -13.397 1.00 0.00 O ATOM 0 H SER A 52 -1.129 -4.042 -10.357 1.00 0.00 H new ATOM 0 HA SER A 52 0.697 -6.200 -10.999 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.906 -4.879 -12.581 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.294 -3.604 -12.520 1.00 0.00 H new ATOM 0 HG SER A 52 0.649 -5.060 -14.290 1.00 0.00 H new ATOM 769 N HIS A 53 1.750 -3.267 -10.005 1.00 0.00 N ATOM 770 CA HIS A 53 2.924 -2.522 -9.567 1.00 0.00 C ATOM 771 C HIS A 53 2.992 -2.461 -8.044 1.00 0.00 C ATOM 772 O HIS A 53 3.653 -1.591 -7.477 1.00 0.00 O ATOM 773 CB HIS A 53 2.901 -1.106 -10.145 1.00 0.00 C ATOM 774 CG HIS A 53 2.832 -1.071 -11.641 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.339 0.006 -12.346 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.198 -1.989 -12.566 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.403 -0.251 -13.640 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.922 -1.455 -13.800 1.00 0.00 N ATOM 0 H HIS A 53 0.861 -2.804 -9.814 1.00 0.00 H new ATOM 0 HA HIS A 53 3.810 -3.041 -9.932 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.044 -0.570 -9.737 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.795 -0.574 -9.818 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.627 -2.960 -12.370 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.085 0.411 -14.432 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.090 -1.914 -14.695 1.00 0.00 H new ATOM 786 N ARG A 54 2.304 -3.390 -7.388 1.00 0.00 N ATOM 787 CA ARG A 54 2.285 -3.440 -5.931 1.00 0.00 C ATOM 788 C ARG A 54 3.641 -3.876 -5.384 1.00 0.00 C ATOM 789 O ARG A 54 3.990 -3.570 -4.244 1.00 0.00 O ATOM 790 CB ARG A 54 1.196 -4.400 -5.447 1.00 0.00 C ATOM 791 CG ARG A 54 1.582 -5.865 -5.559 1.00 0.00 C ATOM 792 CD ARG A 54 0.486 -6.773 -5.022 1.00 0.00 C ATOM 793 NE ARG A 54 1.015 -8.047 -4.544 1.00 0.00 N ATOM 794 CZ ARG A 54 0.355 -8.855 -3.722 1.00 0.00 C ATOM 795 NH1 ARG A 54 -0.853 -8.523 -3.289 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.904 -9.998 -3.331 1.00 0.00 N ATOM 0 H ARG A 54 1.753 -4.118 -7.842 1.00 0.00 H new ATOM 0 HA ARG A 54 2.068 -2.438 -5.561 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.960 -4.174 -4.407 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.288 -4.227 -6.025 1.00 0.00 H new ATOM 0 HG2 ARG A 54 1.781 -6.111 -6.602 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.505 -6.042 -5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.036 -6.269 -4.208 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.249 -6.957 -5.806 1.00 0.00 H new ATOM 0 HE ARG A 54 1.942 -8.332 -4.859 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.278 -7.645 -3.587 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.357 -9.146 -2.658 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.834 -10.257 -3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.396 -10.618 -2.700 1.00 0.00 H new ATOM 810 N TYR A 55 4.402 -4.592 -6.205 1.00 0.00 N ATOM 811 CA TYR A 55 5.719 -5.072 -5.803 1.00 0.00 C ATOM 812 C TYR A 55 6.761 -3.965 -5.919 1.00 0.00 C ATOM 813 O TYR A 55 6.776 -3.210 -6.890 1.00 0.00 O ATOM 814 CB TYR A 55 6.132 -6.269 -6.661 1.00 0.00 C ATOM 815 CG TYR A 55 4.988 -7.200 -6.994 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.144 -6.940 -8.066 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.751 -8.340 -6.235 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.097 -7.787 -8.373 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.708 -9.194 -6.536 1.00 0.00 C ATOM 820 CZ TYR A 55 2.883 -8.913 -7.605 1.00 0.00 C ATOM 821 OH TYR A 55 1.842 -9.760 -7.908 1.00 0.00 O ATOM 0 H TYR A 55 4.129 -4.853 -7.153 1.00 0.00 H new ATOM 0 HA TYR A 55 5.662 -5.384 -4.760 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.575 -5.905 -7.588 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.906 -6.831 -6.137 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.309 -6.060 -8.670 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.393 -8.562 -5.396 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.450 -7.569 -9.209 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.539 -10.077 -5.938 1.00 0.00 H new ATOM 0 HH TYR A 55 1.831 -10.505 -7.271 1.00 0.00 H new ATOM 831 N ALA A 56 7.633 -3.875 -4.919 1.00 0.00 N ATOM 832 CA ALA A 56 8.681 -2.863 -4.909 1.00 0.00 C ATOM 833 C ALA A 56 9.445 -2.850 -6.228 1.00 0.00 C ATOM 834 O ALA A 56 9.536 -1.818 -6.893 1.00 0.00 O ATOM 835 CB ALA A 56 9.635 -3.102 -3.747 1.00 0.00 C ATOM 0 H ALA A 56 7.634 -4.491 -4.106 1.00 0.00 H new ATOM 0 HA ALA A 56 8.209 -1.889 -4.783 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.413 -2.338 -3.752 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.084 -3.053 -2.808 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.092 -4.086 -3.848 1.00 0.00 H new ATOM 841 N GLU A 57 9.993 -4.002 -6.601 1.00 0.00 N ATOM 842 CA GLU A 57 10.751 -4.121 -7.841 1.00 0.00 C ATOM 843 C GLU A 57 9.936 -3.615 -9.028 1.00 0.00 C ATOM 844 O GLU A 57 10.457 -2.925 -9.903 1.00 0.00 O ATOM 845 CB GLU A 57 11.163 -5.576 -8.075 1.00 0.00 C ATOM 846 CG GLU A 57 9.987 -6.522 -8.247 1.00 0.00 C ATOM 847 CD GLU A 57 9.509 -6.604 -9.684 1.00 0.00 C ATOM 848 OE1 GLU A 57 10.364 -6.713 -10.588 1.00 0.00 O ATOM 849 OE2 GLU A 57 8.281 -6.559 -9.904 1.00 0.00 O ATOM 0 H GLU A 57 9.926 -4.866 -6.063 1.00 0.00 H new ATOM 0 HA GLU A 57 11.647 -3.507 -7.749 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.793 -5.628 -8.963 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.769 -5.913 -7.234 1.00 0.00 H new ATOM 0 HG2 GLU A 57 10.273 -7.517 -7.906 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.164 -6.192 -7.613 1.00 0.00 H new ATOM 856 N ALA A 58 8.653 -3.964 -9.049 1.00 0.00 N ATOM 857 CA ALA A 58 7.765 -3.544 -10.126 1.00 0.00 C ATOM 858 C ALA A 58 7.959 -2.067 -10.454 1.00 0.00 C ATOM 859 O ALA A 58 7.933 -1.671 -11.619 1.00 0.00 O ATOM 860 CB ALA A 58 6.316 -3.817 -9.751 1.00 0.00 C ATOM 0 H ALA A 58 8.206 -4.536 -8.333 1.00 0.00 H new ATOM 0 HA ALA A 58 8.014 -4.122 -11.016 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.664 -3.499 -10.564 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.181 -4.884 -9.574 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.064 -3.264 -8.846 1.00 0.00 H new ATOM 866 N HIS A 59 8.154 -1.257 -9.418 1.00 0.00 N ATOM 867 CA HIS A 59 8.353 0.177 -9.597 1.00 0.00 C ATOM 868 C HIS A 59 9.711 0.610 -9.053 1.00 0.00 C ATOM 869 O HIS A 59 9.851 1.700 -8.500 1.00 0.00 O ATOM 870 CB HIS A 59 7.239 0.959 -8.900 1.00 0.00 C ATOM 871 CG HIS A 59 7.252 0.819 -7.409 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.440 -0.063 -6.728 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.987 1.455 -6.467 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.673 0.037 -5.432 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.608 0.952 -5.246 1.00 0.00 N ATOM 0 H HIS A 59 8.178 -1.569 -8.447 1.00 0.00 H new ATOM 0 HA HIS A 59 8.324 0.392 -10.665 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.330 2.014 -9.159 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.275 0.620 -9.280 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.764 -0.695 -7.158 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.733 2.216 -6.643 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.183 -0.532 -4.656 1.00 0.00 H new ATOM 883 N GLY A 60 10.710 -0.254 -9.213 1.00 0.00 N ATOM 884 CA GLY A 60 12.043 0.057 -8.731 1.00 0.00 C ATOM 885 C GLY A 60 12.023 0.827 -7.426 1.00 0.00 C ATOM 886 O GLY A 60 12.602 1.909 -7.326 1.00 0.00 O ATOM 0 H GLY A 60 10.619 -1.163 -9.667 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.602 -0.869 -8.594 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.572 0.640 -9.485 1.00 0.00 H new ATOM 890 N CYS A 61 11.354 0.270 -6.422 1.00 0.00 N ATOM 891 CA CYS A 61 11.259 0.911 -5.117 1.00 0.00 C ATOM 892 C CYS A 61 12.574 1.592 -4.748 1.00 0.00 C ATOM 893 O CYS A 61 13.653 1.048 -4.978 1.00 0.00 O ATOM 894 CB CYS A 61 10.886 -0.116 -4.046 1.00 0.00 C ATOM 895 SG CYS A 61 10.314 0.617 -2.479 1.00 0.00 S ATOM 0 H CYS A 61 10.869 -0.625 -6.488 1.00 0.00 H new ATOM 0 HA CYS A 61 10.479 1.670 -5.170 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.103 -0.766 -4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.752 -0.746 -3.845 1.00 0.00 H new ATOM 0 HG CYS A 61 9.113 0.194 -2.215 1.00 0.00 H new ATOM 900 N ASN A 62 12.474 2.787 -4.173 1.00 0.00 N ATOM 901 CA ASN A 62 13.655 3.543 -3.772 1.00 0.00 C ATOM 902 C ASN A 62 14.103 3.149 -2.368 1.00 0.00 C ATOM 903 O ASN A 62 15.297 3.022 -2.098 1.00 0.00 O ATOM 904 CB ASN A 62 13.368 5.044 -3.825 1.00 0.00 C ATOM 905 CG ASN A 62 11.990 5.388 -3.292 1.00 0.00 C ATOM 906 OD1 ASN A 62 11.825 5.676 -2.107 1.00 0.00 O ATOM 907 ND2 ASN A 62 10.993 5.359 -4.168 1.00 0.00 N ATOM 0 H ASN A 62 11.588 3.252 -3.975 1.00 0.00 H new ATOM 0 HA ASN A 62 14.459 3.309 -4.470 1.00 0.00 H new ATOM 0 HB2 ASN A 62 14.122 5.576 -3.245 1.00 0.00 H new ATOM 0 HB3 ASN A 62 13.454 5.391 -4.855 1.00 0.00 H new ATOM 0 HD21 ASN A 62 10.044 5.581 -3.868 1.00 0.00 H new ATOM 0 HD22 ASN A 62 11.176 5.115 -5.141 1.00 0.00 H new