USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 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 90:sc= -0.224 USER MOD Set 1.2: A 45 CYS SG : rot -77:sc= -0.155 USER MOD Set 1.3: A 47 ASN : amide:sc= 0 K(o=-18,f=-16) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -17! C(o=-18!,f=-16!) USER MOD Set 1.5: A 61 CYS SG : rot 120:sc= -0.288 USER MOD Set 2.1: A 28 CYS SG : rot 147:sc= -0.0191 USER MOD Set 2.2: A 31 CYS SG : rot -42:sc= 0.694 USER MOD Set 2.3: A 50 CYS SG : rot -125:sc= 0.52 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -4.34! C(o=-3.1!,f=-4.1!) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0407 (180deg=0) USER MOD Single : A 2 SER OG : rot -8:sc= 0.959 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 -6:sc= 0.954 USER MOD Single : A 9 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.23) USER MOD Single : A 10 HIS : no HD1:sc= -0.0746 X(o=-0.075,f=-0.00051) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 168:sc= -0.0106 (180deg=-0.146) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -1.13 X(o=-1.1,f=-1.5!) 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= -0.468 X(o=-0.47,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -39.776 75.306 13.066 1.00 0.00 N ATOM 2 CA GLY A 1 -39.334 74.205 12.231 1.00 0.00 C ATOM 3 C GLY A 1 -39.047 72.949 13.031 1.00 0.00 C ATOM 4 O GLY A 1 -38.727 73.021 14.217 1.00 0.00 O ATOM 0 H1 GLY A 1 -40.769 75.529 12.850 1.00 0.00 H new ATOM 0 H2 GLY A 1 -39.692 75.038 14.067 1.00 0.00 H new ATOM 0 H3 GLY A 1 -39.185 76.141 12.880 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -40.098 73.990 11.484 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -38.435 74.501 11.691 1.00 0.00 H new ATOM 8 N SER A 2 -39.164 71.796 12.381 1.00 0.00 N ATOM 9 CA SER A 2 -38.920 70.519 13.040 1.00 0.00 C ATOM 10 C SER A 2 -38.675 69.415 12.015 1.00 0.00 C ATOM 11 O SER A 2 -39.239 69.434 10.921 1.00 0.00 O ATOM 12 CB SER A 2 -40.105 70.147 13.933 1.00 0.00 C ATOM 13 OG SER A 2 -40.250 71.070 14.999 1.00 0.00 O ATOM 0 H SER A 2 -39.426 71.720 11.398 1.00 0.00 H new ATOM 0 HA SER A 2 -38.027 70.622 13.657 1.00 0.00 H new ATOM 0 HB2 SER A 2 -41.019 70.126 13.339 1.00 0.00 H new ATOM 0 HB3 SER A 2 -39.962 69.144 14.334 1.00 0.00 H new ATOM 0 HG SER A 2 -39.482 71.679 15.011 1.00 0.00 H new ATOM 19 N SER A 3 -37.830 68.456 12.378 1.00 0.00 N ATOM 20 CA SER A 3 -37.507 67.346 11.490 1.00 0.00 C ATOM 21 C SER A 3 -36.687 66.286 12.220 1.00 0.00 C ATOM 22 O SER A 3 -36.178 66.524 13.314 1.00 0.00 O ATOM 23 CB SER A 3 -36.737 67.850 10.268 1.00 0.00 C ATOM 24 OG SER A 3 -35.532 68.489 10.652 1.00 0.00 O ATOM 0 H SER A 3 -37.357 68.425 13.281 1.00 0.00 H new ATOM 0 HA SER A 3 -38.442 66.893 11.160 1.00 0.00 H new ATOM 0 HB2 SER A 3 -36.514 67.014 9.605 1.00 0.00 H new ATOM 0 HB3 SER A 3 -37.358 68.547 9.705 1.00 0.00 H new ATOM 0 HG SER A 3 -35.058 68.800 9.853 1.00 0.00 H new ATOM 30 N GLY A 4 -36.564 65.114 11.604 1.00 0.00 N ATOM 31 CA GLY A 4 -35.805 64.035 12.209 1.00 0.00 C ATOM 32 C GLY A 4 -36.259 62.669 11.733 1.00 0.00 C ATOM 33 O GLY A 4 -37.453 62.434 11.548 1.00 0.00 O ATOM 0 H GLY A 4 -36.976 64.893 10.698 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -34.748 64.164 11.977 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -35.903 64.090 13.293 1.00 0.00 H new ATOM 37 N SER A 5 -35.305 61.766 11.534 1.00 0.00 N ATOM 38 CA SER A 5 -35.612 60.418 11.071 1.00 0.00 C ATOM 39 C SER A 5 -34.363 59.542 11.080 1.00 0.00 C ATOM 40 O SER A 5 -33.254 60.021 10.843 1.00 0.00 O ATOM 41 CB SER A 5 -36.207 60.463 9.662 1.00 0.00 C ATOM 42 OG SER A 5 -36.394 59.157 9.145 1.00 0.00 O ATOM 0 H SER A 5 -34.312 61.943 11.686 1.00 0.00 H new ATOM 0 HA SER A 5 -36.343 59.984 11.753 1.00 0.00 H new ATOM 0 HB2 SER A 5 -37.161 60.989 9.684 1.00 0.00 H new ATOM 0 HB3 SER A 5 -35.547 61.027 9.003 1.00 0.00 H new ATOM 0 HG SER A 5 -36.777 59.213 8.245 1.00 0.00 H new ATOM 48 N SER A 6 -34.552 58.255 11.356 1.00 0.00 N ATOM 49 CA SER A 6 -33.442 57.312 11.400 1.00 0.00 C ATOM 50 C SER A 6 -33.950 55.874 11.387 1.00 0.00 C ATOM 51 O SER A 6 -35.155 55.629 11.398 1.00 0.00 O ATOM 52 CB SER A 6 -32.590 57.553 12.648 1.00 0.00 C ATOM 53 OG SER A 6 -31.946 58.814 12.590 1.00 0.00 O ATOM 0 H SER A 6 -35.464 57.842 11.552 1.00 0.00 H new ATOM 0 HA SER A 6 -32.828 57.470 10.513 1.00 0.00 H new ATOM 0 HB2 SER A 6 -33.219 57.503 13.537 1.00 0.00 H new ATOM 0 HB3 SER A 6 -31.844 56.764 12.741 1.00 0.00 H new ATOM 0 HG SER A 6 -32.104 59.222 11.713 1.00 0.00 H new ATOM 59 N GLY A 7 -33.019 54.924 11.364 1.00 0.00 N ATOM 60 CA GLY A 7 -33.391 53.521 11.349 1.00 0.00 C ATOM 61 C GLY A 7 -32.688 52.746 10.253 1.00 0.00 C ATOM 62 O GLY A 7 -33.094 52.794 9.091 1.00 0.00 O ATOM 0 H GLY A 7 -32.015 55.101 11.355 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -33.153 53.075 12.315 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -34.469 53.436 11.215 1.00 0.00 H new ATOM 66 N ILE A 8 -31.630 52.031 10.621 1.00 0.00 N ATOM 67 CA ILE A 8 -30.869 51.244 9.659 1.00 0.00 C ATOM 68 C ILE A 8 -30.604 49.838 10.187 1.00 0.00 C ATOM 69 O ILE A 8 -30.256 49.657 11.355 1.00 0.00 O ATOM 70 CB ILE A 8 -29.525 51.915 9.320 1.00 0.00 C ATOM 71 CG1 ILE A 8 -28.755 52.240 10.601 1.00 0.00 C ATOM 72 CG2 ILE A 8 -29.754 53.175 8.499 1.00 0.00 C ATOM 73 CD1 ILE A 8 -27.255 52.287 10.410 1.00 0.00 C ATOM 0 H ILE A 8 -31.281 51.981 11.578 1.00 0.00 H new ATOM 0 HA ILE A 8 -31.473 51.182 8.754 1.00 0.00 H new ATOM 0 HB ILE A 8 -28.929 51.222 8.726 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -29.094 53.202 10.985 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -28.993 51.493 11.358 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -28.795 53.638 8.267 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -30.266 52.917 7.572 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -30.366 53.874 9.069 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -26.775 52.523 11.360 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -26.903 51.318 10.056 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -27.005 53.054 9.677 1.00 0.00 H new ATOM 85 N HIS A 9 -30.768 48.845 9.319 1.00 0.00 N ATOM 86 CA HIS A 9 -30.544 47.454 9.698 1.00 0.00 C ATOM 87 C HIS A 9 -30.443 46.564 8.462 1.00 0.00 C ATOM 88 O HIS A 9 -31.277 46.640 7.560 1.00 0.00 O ATOM 89 CB HIS A 9 -31.673 46.961 10.604 1.00 0.00 C ATOM 90 CG HIS A 9 -32.865 46.455 9.853 1.00 0.00 C ATOM 91 ND1 HIS A 9 -33.729 47.281 9.165 1.00 0.00 N ATOM 92 CD2 HIS A 9 -33.336 45.197 9.683 1.00 0.00 C ATOM 93 CE1 HIS A 9 -34.679 46.554 8.606 1.00 0.00 C ATOM 94 NE2 HIS A 9 -34.464 45.285 8.905 1.00 0.00 N ATOM 0 H HIS A 9 -31.055 48.977 8.349 1.00 0.00 H new ATOM 0 HA HIS A 9 -29.601 47.399 10.243 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -31.293 46.165 11.244 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -31.985 47.775 11.258 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -32.904 44.292 10.085 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -35.494 46.932 8.006 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -35.042 44.499 8.607 1.00 0.00 H new ATOM 102 N HIS A 10 -29.415 45.722 8.427 1.00 0.00 N ATOM 103 CA HIS A 10 -29.204 44.819 7.302 1.00 0.00 C ATOM 104 C HIS A 10 -28.033 43.878 7.572 1.00 0.00 C ATOM 105 O HIS A 10 -27.006 44.289 8.113 1.00 0.00 O ATOM 106 CB HIS A 10 -28.950 45.615 6.022 1.00 0.00 C ATOM 107 CG HIS A 10 -27.904 46.676 6.175 1.00 0.00 C ATOM 108 ND1 HIS A 10 -28.205 48.014 6.316 1.00 0.00 N ATOM 109 CD2 HIS A 10 -26.554 46.590 6.209 1.00 0.00 C ATOM 110 CE1 HIS A 10 -27.085 48.706 6.429 1.00 0.00 C ATOM 111 NE2 HIS A 10 -26.069 47.865 6.368 1.00 0.00 N ATOM 0 H HIS A 10 -28.715 45.647 9.165 1.00 0.00 H new ATOM 0 HA HIS A 10 -30.106 44.220 7.175 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -28.647 44.929 5.231 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -29.883 46.079 5.701 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -25.967 45.687 6.126 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -27.013 49.777 6.551 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -25.083 48.121 6.429 1.00 0.00 H new ATOM 119 N LEU A 11 -28.195 42.616 7.193 1.00 0.00 N ATOM 120 CA LEU A 11 -27.152 41.616 7.395 1.00 0.00 C ATOM 121 C LEU A 11 -27.232 40.523 6.334 1.00 0.00 C ATOM 122 O LEU A 11 -28.241 39.830 6.197 1.00 0.00 O ATOM 123 CB LEU A 11 -27.271 41.000 8.789 1.00 0.00 C ATOM 124 CG LEU A 11 -26.666 41.810 9.936 1.00 0.00 C ATOM 125 CD1 LEU A 11 -27.081 41.228 11.278 1.00 0.00 C ATOM 126 CD2 LEU A 11 -25.150 41.854 9.817 1.00 0.00 C ATOM 0 H LEU A 11 -29.039 42.260 6.744 1.00 0.00 H new ATOM 0 HA LEU A 11 -26.186 42.112 7.306 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -28.327 40.838 9.003 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -26.795 40.020 8.773 1.00 0.00 H new ATOM 0 HG LEU A 11 -27.045 42.830 9.873 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -26.641 41.818 12.082 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -28.167 41.251 11.364 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -26.733 40.198 11.351 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -24.737 42.435 10.642 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -24.753 40.840 9.853 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -24.873 42.319 8.871 1.00 0.00 H new ATOM 138 N PRO A 12 -26.145 40.362 5.566 1.00 0.00 N ATOM 139 CA PRO A 12 -26.066 39.352 4.506 1.00 0.00 C ATOM 140 C PRO A 12 -26.006 37.933 5.061 1.00 0.00 C ATOM 141 O PRO A 12 -25.089 37.567 5.797 1.00 0.00 O ATOM 142 CB PRO A 12 -24.764 39.699 3.781 1.00 0.00 C ATOM 143 CG PRO A 12 -23.938 40.402 4.802 1.00 0.00 C ATOM 144 CD PRO A 12 -24.907 41.152 5.674 1.00 0.00 C ATOM 0 HA PRO A 12 -26.945 39.368 3.862 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -24.263 38.802 3.416 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -24.950 40.335 2.916 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -23.355 39.692 5.388 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -23.230 41.083 4.330 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -24.557 41.212 6.705 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -25.052 42.175 5.327 1.00 0.00 H new ATOM 152 N PRO A 13 -27.004 37.113 4.701 1.00 0.00 N ATOM 153 CA PRO A 13 -27.086 35.720 5.151 1.00 0.00 C ATOM 154 C PRO A 13 -26.009 34.844 4.522 1.00 0.00 C ATOM 155 O PRO A 13 -25.582 35.082 3.392 1.00 0.00 O ATOM 156 CB PRO A 13 -28.475 35.278 4.684 1.00 0.00 C ATOM 157 CG PRO A 13 -28.786 36.163 3.526 1.00 0.00 C ATOM 158 CD PRO A 13 -28.130 37.482 3.826 1.00 0.00 C ATOM 0 HA PRO A 13 -26.934 35.629 6.227 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -28.479 34.228 4.392 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -29.214 35.390 5.478 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -28.404 35.739 2.597 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -29.863 36.281 3.403 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -27.787 37.976 2.917 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -28.816 38.168 4.322 1.00 0.00 H new ATOM 166 N VAL A 14 -25.573 33.828 5.260 1.00 0.00 N ATOM 167 CA VAL A 14 -24.546 32.915 4.774 1.00 0.00 C ATOM 168 C VAL A 14 -24.890 31.469 5.115 1.00 0.00 C ATOM 169 O VAL A 14 -24.964 31.097 6.286 1.00 0.00 O ATOM 170 CB VAL A 14 -23.165 33.256 5.366 1.00 0.00 C ATOM 171 CG1 VAL A 14 -22.118 32.263 4.885 1.00 0.00 C ATOM 172 CG2 VAL A 14 -22.768 34.679 5.005 1.00 0.00 C ATOM 0 H VAL A 14 -25.916 33.617 6.197 1.00 0.00 H new ATOM 0 HA VAL A 14 -24.507 33.031 3.691 1.00 0.00 H new ATOM 0 HB VAL A 14 -23.226 33.185 6.452 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -21.149 32.520 5.313 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -22.399 31.258 5.199 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -22.055 32.299 3.797 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.790 34.903 5.431 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -22.723 34.780 3.921 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -23.506 35.375 5.404 1.00 0.00 H new ATOM 182 N LYS A 15 -25.098 30.657 4.084 1.00 0.00 N ATOM 183 CA LYS A 15 -25.432 29.251 4.273 1.00 0.00 C ATOM 184 C LYS A 15 -24.681 28.374 3.277 1.00 0.00 C ATOM 185 O LYS A 15 -24.493 28.753 2.121 1.00 0.00 O ATOM 186 CB LYS A 15 -26.940 29.039 4.119 1.00 0.00 C ATOM 187 CG LYS A 15 -27.459 29.352 2.726 1.00 0.00 C ATOM 188 CD LYS A 15 -27.452 28.120 1.838 1.00 0.00 C ATOM 189 CE LYS A 15 -28.433 28.259 0.684 1.00 0.00 C ATOM 190 NZ LYS A 15 -28.753 26.942 0.066 1.00 0.00 N ATOM 0 H LYS A 15 -25.041 30.949 3.108 1.00 0.00 H new ATOM 0 HA LYS A 15 -25.131 28.965 5.281 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -27.180 28.004 4.363 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -27.462 29.666 4.842 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -28.473 29.746 2.795 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -26.844 30.131 2.274 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -26.448 27.959 1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -27.708 27.242 2.431 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -29.351 28.725 1.042 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -28.013 28.922 -0.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -29.424 27.080 -0.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -27.881 26.508 -0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -29.178 26.317 0.781 1.00 0.00 H new ATOM 204 N ALA A 16 -24.254 27.201 3.732 1.00 0.00 N ATOM 205 CA ALA A 16 -23.526 26.269 2.879 1.00 0.00 C ATOM 206 C ALA A 16 -23.491 24.874 3.494 1.00 0.00 C ATOM 207 O ALA A 16 -23.289 24.704 4.697 1.00 0.00 O ATOM 208 CB ALA A 16 -22.112 26.775 2.632 1.00 0.00 C ATOM 0 H ALA A 16 -24.400 26.873 4.687 1.00 0.00 H new ATOM 0 HA ALA A 16 -24.049 26.203 1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.580 26.070 1.994 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -22.154 27.748 2.142 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -21.588 26.870 3.583 1.00 0.00 H new ATOM 214 N PRO A 17 -23.693 23.850 2.651 1.00 0.00 N ATOM 215 CA PRO A 17 -23.690 22.452 3.090 1.00 0.00 C ATOM 216 C PRO A 17 -22.299 21.974 3.493 1.00 0.00 C ATOM 217 O PRO A 17 -21.313 22.695 3.335 1.00 0.00 O ATOM 218 CB PRO A 17 -24.180 21.691 1.855 1.00 0.00 C ATOM 219 CG PRO A 17 -23.820 22.566 0.705 1.00 0.00 C ATOM 220 CD PRO A 17 -23.940 23.979 1.205 1.00 0.00 C ATOM 0 HA PRO A 17 -24.310 22.301 3.974 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -23.701 20.715 1.775 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -25.255 21.516 1.898 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -22.807 22.359 0.360 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -24.486 22.393 -0.140 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -23.212 24.637 0.730 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -24.927 24.395 1.001 1.00 0.00 H new ATOM 402 N HIS A 27 -5.093 5.471 -5.874 1.00 0.00 N ATOM 403 CA HIS A 27 -4.732 4.929 -7.179 1.00 0.00 C ATOM 404 C HIS A 27 -3.222 4.740 -7.290 1.00 0.00 C ATOM 405 O HIS A 27 -2.448 5.456 -6.656 1.00 0.00 O ATOM 406 CB HIS A 27 -5.225 5.853 -8.293 1.00 0.00 C ATOM 407 CG HIS A 27 -4.856 7.290 -8.086 1.00 0.00 C ATOM 408 ND1 HIS A 27 -5.785 8.276 -7.830 1.00 0.00 N ATOM 409 CD2 HIS A 27 -3.650 7.904 -8.099 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.166 9.436 -7.694 1.00 0.00 C ATOM 411 NE2 HIS A 27 -3.870 9.237 -7.853 1.00 0.00 N ATOM 0 HA HIS A 27 -5.211 3.956 -7.286 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.814 5.514 -9.244 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.309 5.772 -8.368 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.693 7.433 -8.271 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.639 10.385 -7.488 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.149 9.957 -7.801 1.00 0.00 H new ATOM 419 N CYS A 28 -2.811 3.770 -8.100 1.00 0.00 N ATOM 420 CA CYS A 28 -1.394 3.485 -8.294 1.00 0.00 C ATOM 421 C CYS A 28 -0.602 4.774 -8.496 1.00 0.00 C ATOM 422 O CYS A 28 -1.140 5.779 -8.960 1.00 0.00 O ATOM 423 CB CYS A 28 -1.199 2.560 -9.497 1.00 0.00 C ATOM 424 SG CYS A 28 0.541 2.137 -9.835 1.00 0.00 S ATOM 0 H CYS A 28 -3.439 3.168 -8.633 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.023 2.988 -7.398 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.759 1.640 -9.329 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.624 3.036 -10.381 1.00 0.00 H new ATOM 0 HG CYS A 28 0.610 0.928 -10.309 1.00 0.00 H new ATOM 429 N PHE A 29 0.679 4.736 -8.144 1.00 0.00 N ATOM 430 CA PHE A 29 1.545 5.900 -8.286 1.00 0.00 C ATOM 431 C PHE A 29 2.393 5.796 -9.550 1.00 0.00 C ATOM 432 O PHE A 29 2.771 6.808 -10.143 1.00 0.00 O ATOM 433 CB PHE A 29 2.450 6.041 -7.060 1.00 0.00 C ATOM 434 CG PHE A 29 3.478 7.127 -7.196 1.00 0.00 C ATOM 435 CD1 PHE A 29 3.098 8.425 -7.496 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.825 6.850 -7.023 1.00 0.00 C ATOM 437 CE1 PHE A 29 4.043 9.427 -7.622 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.774 7.848 -7.148 1.00 0.00 C ATOM 439 CZ PHE A 29 5.382 9.138 -7.447 1.00 0.00 C ATOM 0 H PHE A 29 1.140 3.912 -7.758 1.00 0.00 H new ATOM 0 HA PHE A 29 0.913 6.785 -8.366 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.833 6.243 -6.184 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.956 5.093 -6.881 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.052 8.657 -7.633 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.137 5.843 -6.788 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.734 10.435 -7.857 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.821 7.619 -7.012 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.121 9.919 -7.544 1.00 0.00 H new ATOM 449 N LEU A 30 2.691 4.567 -9.956 1.00 0.00 N ATOM 450 CA LEU A 30 3.496 4.329 -11.149 1.00 0.00 C ATOM 451 C LEU A 30 2.697 4.631 -12.413 1.00 0.00 C ATOM 452 O LEU A 30 2.962 5.613 -13.108 1.00 0.00 O ATOM 453 CB LEU A 30 3.988 2.881 -11.176 1.00 0.00 C ATOM 454 CG LEU A 30 4.934 2.515 -12.320 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.314 3.110 -12.082 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.023 1.004 -12.476 1.00 0.00 C ATOM 0 H LEU A 30 2.387 3.719 -9.477 1.00 0.00 H new ATOM 0 HA LEU A 30 4.356 4.997 -11.117 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.493 2.672 -10.233 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.120 2.224 -11.225 1.00 0.00 H new ATOM 0 HG LEU A 30 4.535 2.933 -13.244 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.974 2.839 -12.906 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.237 4.196 -12.021 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.721 2.722 -11.148 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.701 0.762 -13.295 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.399 0.564 -11.552 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.033 0.602 -12.693 1.00 0.00 H new ATOM 468 N CYS A 31 1.718 3.782 -12.705 1.00 0.00 N ATOM 469 CA CYS A 31 0.879 3.957 -13.885 1.00 0.00 C ATOM 470 C CYS A 31 -0.278 4.908 -13.592 1.00 0.00 C ATOM 471 O CYS A 31 -0.555 5.822 -14.368 1.00 0.00 O ATOM 472 CB CYS A 31 0.337 2.606 -14.356 1.00 0.00 C ATOM 473 SG CYS A 31 -0.776 1.795 -13.163 1.00 0.00 S ATOM 0 H CYS A 31 1.486 2.965 -12.140 1.00 0.00 H new ATOM 0 HA CYS A 31 1.492 4.390 -14.676 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.197 2.748 -15.296 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.176 1.942 -14.563 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.292 1.922 -11.963 1.00 0.00 H new ATOM 478 N GLY A 32 -0.950 4.686 -12.467 1.00 0.00 N ATOM 479 CA GLY A 32 -2.069 5.530 -12.092 1.00 0.00 C ATOM 480 C GLY A 32 -3.406 4.850 -12.304 1.00 0.00 C ATOM 481 O GLY A 32 -4.415 5.510 -12.556 1.00 0.00 O ATOM 0 H GLY A 32 -0.739 3.936 -11.808 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.971 5.813 -11.044 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.037 6.450 -12.675 1.00 0.00 H new ATOM 485 N LYS A 33 -3.417 3.525 -12.204 1.00 0.00 N ATOM 486 CA LYS A 33 -4.640 2.753 -12.387 1.00 0.00 C ATOM 487 C LYS A 33 -5.521 2.826 -11.145 1.00 0.00 C ATOM 488 O LYS A 33 -5.028 3.000 -10.030 1.00 0.00 O ATOM 489 CB LYS A 33 -4.304 1.293 -12.701 1.00 0.00 C ATOM 490 CG LYS A 33 -5.510 0.371 -12.672 1.00 0.00 C ATOM 491 CD LYS A 33 -5.123 -1.065 -12.983 1.00 0.00 C ATOM 492 CE LYS A 33 -6.336 -1.982 -12.982 1.00 0.00 C ATOM 493 NZ LYS A 33 -7.272 -1.663 -14.096 1.00 0.00 N ATOM 0 H LYS A 33 -2.591 2.963 -11.997 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.188 3.182 -13.226 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.840 1.240 -13.686 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.567 0.936 -11.982 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.981 0.417 -11.690 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.249 0.714 -13.396 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.634 -1.108 -13.956 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.400 -1.416 -12.247 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.008 -3.018 -13.068 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.859 -1.891 -12.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.974 -2.425 -14.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.759 -0.766 -13.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.738 -1.575 -14.984 1.00 0.00 H new ATOM 507 N LYS A 34 -6.828 2.692 -11.343 1.00 0.00 N ATOM 508 CA LYS A 34 -7.779 2.741 -10.239 1.00 0.00 C ATOM 509 C LYS A 34 -7.526 1.605 -9.253 1.00 0.00 C ATOM 510 O LYS A 34 -7.373 0.449 -9.647 1.00 0.00 O ATOM 511 CB LYS A 34 -9.212 2.660 -10.769 1.00 0.00 C ATOM 512 CG LYS A 34 -9.484 1.418 -11.600 1.00 0.00 C ATOM 513 CD LYS A 34 -10.973 1.138 -11.715 1.00 0.00 C ATOM 514 CE LYS A 34 -11.270 0.142 -12.825 1.00 0.00 C ATOM 515 NZ LYS A 34 -11.224 -1.264 -12.336 1.00 0.00 N ATOM 0 H LYS A 34 -7.253 2.548 -12.259 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.644 3.689 -9.718 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.904 2.682 -9.927 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.417 3.543 -11.373 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.059 1.545 -12.596 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.986 0.560 -11.148 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.345 0.749 -10.767 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.505 2.069 -11.909 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.255 0.349 -13.244 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.547 0.270 -13.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.432 -1.912 -13.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.277 -1.470 -11.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.931 -1.394 -11.585 1.00 0.00 H new ATOM 604 N PHE A 41 -2.559 -1.026 -2.650 1.00 0.00 N ATOM 605 CA PHE A 41 -1.603 -1.699 -1.779 1.00 0.00 C ATOM 606 C PHE A 41 -0.550 -0.719 -1.268 1.00 0.00 C ATOM 607 O PHE A 41 -0.263 0.290 -1.911 1.00 0.00 O ATOM 608 CB PHE A 41 -0.924 -2.850 -2.523 1.00 0.00 C ATOM 609 CG PHE A 41 -1.893 -3.797 -3.172 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.507 -4.795 -2.433 1.00 0.00 C ATOM 611 CD2 PHE A 41 -2.189 -3.690 -4.522 1.00 0.00 C ATOM 612 CE1 PHE A 41 -3.400 -5.668 -3.027 1.00 0.00 C ATOM 613 CE2 PHE A 41 -3.080 -4.559 -5.121 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.685 -5.551 -4.373 1.00 0.00 C ATOM 0 HA PHE A 41 -2.148 -2.099 -0.924 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.263 -2.439 -3.286 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.298 -3.405 -1.824 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.286 -4.892 -1.380 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.717 -2.918 -5.112 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.874 -6.440 -2.439 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -3.304 -4.463 -6.173 1.00 0.00 H new ATOM 0 HZ PHE A 41 -4.379 -6.233 -4.840 1.00 0.00 H new ATOM 624 N GLU A 42 0.021 -1.025 -0.107 1.00 0.00 N ATOM 625 CA GLU A 42 1.040 -0.171 0.491 1.00 0.00 C ATOM 626 C GLU A 42 2.421 -0.808 0.373 1.00 0.00 C ATOM 627 O GLU A 42 2.609 -1.977 0.710 1.00 0.00 O ATOM 628 CB GLU A 42 0.714 0.098 1.962 1.00 0.00 C ATOM 629 CG GLU A 42 -0.133 1.340 2.181 1.00 0.00 C ATOM 630 CD GLU A 42 -1.593 1.119 1.837 1.00 0.00 C ATOM 631 OE1 GLU A 42 -2.089 -0.006 2.055 1.00 0.00 O ATOM 632 OE2 GLU A 42 -2.239 2.071 1.351 1.00 0.00 O ATOM 0 H GLU A 42 -0.205 -1.857 0.438 1.00 0.00 H new ATOM 0 HA GLU A 42 1.048 0.775 -0.050 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.191 -0.765 2.373 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.645 0.201 2.519 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.052 1.651 3.222 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.260 2.155 1.573 1.00 0.00 H new ATOM 639 N CYS A 43 3.386 -0.031 -0.108 1.00 0.00 N ATOM 640 CA CYS A 43 4.750 -0.517 -0.272 1.00 0.00 C ATOM 641 C CYS A 43 5.630 -0.074 0.893 1.00 0.00 C ATOM 642 O CYS A 43 5.336 0.916 1.565 1.00 0.00 O ATOM 643 CB CYS A 43 5.339 -0.012 -1.591 1.00 0.00 C ATOM 644 SG CYS A 43 6.943 -0.759 -2.024 1.00 0.00 S ATOM 0 H CYS A 43 3.248 0.939 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 43 4.721 -1.606 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.629 -0.212 -2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.458 1.070 -1.533 1.00 0.00 H new ATOM 0 HG CYS A 43 6.745 -1.834 -2.728 1.00 0.00 H new ATOM 649 N ARG A 44 6.710 -0.812 1.127 1.00 0.00 N ATOM 650 CA ARG A 44 7.632 -0.496 2.211 1.00 0.00 C ATOM 651 C ARG A 44 8.010 0.982 2.190 1.00 0.00 C ATOM 652 O ARG A 44 8.116 1.622 3.237 1.00 0.00 O ATOM 653 CB ARG A 44 8.892 -1.357 2.105 1.00 0.00 C ATOM 654 CG ARG A 44 8.792 -2.677 2.851 1.00 0.00 C ATOM 655 CD ARG A 44 9.006 -2.490 4.345 1.00 0.00 C ATOM 656 NE ARG A 44 10.409 -2.642 4.721 1.00 0.00 N ATOM 657 CZ ARG A 44 10.971 -3.812 5.006 1.00 0.00 C ATOM 658 NH1 ARG A 44 10.253 -4.925 4.958 1.00 0.00 N ATOM 659 NH2 ARG A 44 12.254 -3.869 5.339 1.00 0.00 N ATOM 0 H ARG A 44 6.968 -1.633 0.580 1.00 0.00 H new ATOM 0 HA ARG A 44 7.131 -0.712 3.155 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.097 -1.558 1.054 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.741 -0.794 2.493 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.813 -3.122 2.676 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.533 -3.374 2.461 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.657 -1.500 4.640 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.404 -3.216 4.891 1.00 0.00 H new ATOM 0 HE ARG A 44 10.989 -1.804 4.767 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.267 -4.885 4.702 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.687 -5.822 5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 44 12.810 -3.014 5.376 1.00 0.00 H new ATOM 0 HH22 ARG A 44 12.685 -4.767 5.558 1.00 0.00 H new ATOM 673 N CYS A 45 8.212 1.519 0.991 1.00 0.00 N ATOM 674 CA CYS A 45 8.579 2.921 0.832 1.00 0.00 C ATOM 675 C CYS A 45 7.417 3.834 1.211 1.00 0.00 C ATOM 676 O CYS A 45 7.612 4.887 1.815 1.00 0.00 O ATOM 677 CB CYS A 45 9.010 3.197 -0.609 1.00 0.00 C ATOM 678 SG CYS A 45 7.658 3.078 -1.825 1.00 0.00 S ATOM 0 H CYS A 45 8.128 1.004 0.115 1.00 0.00 H new ATOM 0 HA CYS A 45 9.415 3.130 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.445 4.195 -0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.795 2.492 -0.884 1.00 0.00 H new ATOM 0 HG CYS A 45 7.397 1.827 -2.063 1.00 0.00 H new ATOM 683 N GLY A 46 6.205 3.420 0.851 1.00 0.00 N ATOM 684 CA GLY A 46 5.029 4.212 1.161 1.00 0.00 C ATOM 685 C GLY A 46 4.156 4.453 -0.055 1.00 0.00 C ATOM 686 O GLY A 46 2.930 4.485 0.050 1.00 0.00 O ATOM 0 H GLY A 46 6.017 2.551 0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.445 3.705 1.929 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.339 5.170 1.577 1.00 0.00 H new ATOM 690 N ASN A 47 4.788 4.625 -1.211 1.00 0.00 N ATOM 691 CA ASN A 47 4.060 4.867 -2.452 1.00 0.00 C ATOM 692 C ASN A 47 3.024 3.774 -2.697 1.00 0.00 C ATOM 693 O ASN A 47 3.286 2.594 -2.470 1.00 0.00 O ATOM 694 CB ASN A 47 5.032 4.938 -3.632 1.00 0.00 C ATOM 695 CG ASN A 47 5.916 6.169 -3.579 1.00 0.00 C ATOM 696 OD1 ASN A 47 5.442 7.278 -3.332 1.00 0.00 O ATOM 697 ND2 ASN A 47 7.210 5.978 -3.812 1.00 0.00 N ATOM 0 H ASN A 47 5.802 4.601 -1.315 1.00 0.00 H new ATOM 0 HA ASN A 47 3.541 5.821 -2.360 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.657 4.045 -3.639 1.00 0.00 H new ATOM 0 HB3 ASN A 47 4.468 4.939 -4.565 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.854 6.768 -3.790 1.00 0.00 H new ATOM 0 HD22 ASN A 47 7.559 5.041 -4.013 1.00 0.00 H new ATOM 704 N ASN A 48 1.846 4.177 -3.162 1.00 0.00 N ATOM 705 CA ASN A 48 0.770 3.233 -3.438 1.00 0.00 C ATOM 706 C ASN A 48 0.776 2.814 -4.905 1.00 0.00 C ATOM 707 O ASN A 48 0.833 3.656 -5.802 1.00 0.00 O ATOM 708 CB ASN A 48 -0.583 3.850 -3.078 1.00 0.00 C ATOM 709 CG ASN A 48 -1.732 2.879 -3.272 1.00 0.00 C ATOM 710 OD1 ASN A 48 -1.960 1.996 -2.445 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.461 3.037 -4.371 1.00 0.00 N ATOM 0 H ASN A 48 1.613 5.151 -3.355 1.00 0.00 H new ATOM 0 HA ASN A 48 0.932 2.347 -2.825 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -0.563 4.182 -2.040 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -0.751 4.735 -3.692 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.246 2.413 -4.557 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.236 3.783 -5.029 1.00 0.00 H new ATOM 718 N PHE A 49 0.718 1.508 -5.142 1.00 0.00 N ATOM 719 CA PHE A 49 0.718 0.977 -6.500 1.00 0.00 C ATOM 720 C PHE A 49 -0.396 -0.050 -6.682 1.00 0.00 C ATOM 721 O PHE A 49 -0.966 -0.545 -5.709 1.00 0.00 O ATOM 722 CB PHE A 49 2.071 0.340 -6.822 1.00 0.00 C ATOM 723 CG PHE A 49 3.222 1.301 -6.732 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.506 2.164 -7.778 1.00 0.00 C ATOM 725 CD2 PHE A 49 4.021 1.341 -5.600 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.564 3.049 -7.698 1.00 0.00 C ATOM 727 CE2 PHE A 49 5.080 2.225 -5.514 1.00 0.00 C ATOM 728 CZ PHE A 49 5.353 3.079 -6.565 1.00 0.00 C ATOM 0 H PHE A 49 0.670 0.798 -4.411 1.00 0.00 H new ATOM 0 HA PHE A 49 0.542 1.805 -7.187 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.246 -0.489 -6.136 1.00 0.00 H new ATOM 0 HB3 PHE A 49 2.036 -0.080 -7.827 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.893 2.145 -8.667 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.814 0.674 -4.776 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.774 3.717 -8.521 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.694 2.248 -4.626 1.00 0.00 H new ATOM 0 HZ PHE A 49 6.182 3.769 -6.501 1.00 0.00 H new ATOM 738 N CYS A 50 -0.702 -0.366 -7.936 1.00 0.00 N ATOM 739 CA CYS A 50 -1.747 -1.333 -8.248 1.00 0.00 C ATOM 740 C CYS A 50 -1.259 -2.759 -8.009 1.00 0.00 C ATOM 741 O CYS A 50 -0.087 -2.982 -7.708 1.00 0.00 O ATOM 742 CB CYS A 50 -2.201 -1.174 -9.701 1.00 0.00 C ATOM 743 SG CYS A 50 -0.874 -1.422 -10.925 1.00 0.00 S ATOM 0 H CYS A 50 -0.241 0.034 -8.753 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.592 -1.142 -7.587 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.002 -1.886 -9.900 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.620 -0.177 -9.833 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.798 -0.380 -11.699 1.00 0.00 H new ATOM 748 N ALA A 51 -2.166 -3.720 -8.147 1.00 0.00 N ATOM 749 CA ALA A 51 -1.828 -5.124 -7.948 1.00 0.00 C ATOM 750 C ALA A 51 -0.712 -5.559 -8.892 1.00 0.00 C ATOM 751 O ALA A 51 0.097 -6.423 -8.556 1.00 0.00 O ATOM 752 CB ALA A 51 -3.059 -5.997 -8.146 1.00 0.00 C ATOM 0 H ALA A 51 -3.141 -3.552 -8.396 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.471 -5.245 -6.925 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.792 -7.043 -7.994 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.827 -5.711 -7.428 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.441 -5.863 -9.158 1.00 0.00 H new ATOM 758 N SER A 52 -0.675 -4.954 -10.075 1.00 0.00 N ATOM 759 CA SER A 52 0.340 -5.282 -11.070 1.00 0.00 C ATOM 760 C SER A 52 1.682 -4.655 -10.704 1.00 0.00 C ATOM 761 O SER A 52 2.739 -5.239 -10.945 1.00 0.00 O ATOM 762 CB SER A 52 -0.100 -4.803 -12.455 1.00 0.00 C ATOM 763 OG SER A 52 0.648 -5.440 -13.476 1.00 0.00 O ATOM 0 H SER A 52 -1.336 -4.234 -10.368 1.00 0.00 H new ATOM 0 HA SER A 52 0.459 -6.365 -11.089 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.161 -5.009 -12.595 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.027 -3.723 -12.527 1.00 0.00 H new ATOM 0 HG SER A 52 0.347 -5.118 -14.351 1.00 0.00 H new ATOM 769 N HIS A 53 1.631 -3.461 -10.121 1.00 0.00 N ATOM 770 CA HIS A 53 2.842 -2.754 -9.721 1.00 0.00 C ATOM 771 C HIS A 53 2.923 -2.631 -8.203 1.00 0.00 C ATOM 772 O HIS A 53 3.558 -1.717 -7.677 1.00 0.00 O ATOM 773 CB HIS A 53 2.881 -1.365 -10.359 1.00 0.00 C ATOM 774 CG HIS A 53 2.678 -1.382 -11.843 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.202 -0.298 -12.550 1.00 0.00 N ATOM 776 CD2 HIS A 53 2.891 -2.359 -12.755 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.129 -0.608 -13.832 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.542 -1.853 -13.983 1.00 0.00 N ATOM 0 H HIS A 53 0.765 -2.964 -9.915 1.00 0.00 H new ATOM 0 HA HIS A 53 3.700 -3.330 -10.068 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.111 -0.743 -9.902 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.841 -0.899 -10.137 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.266 -3.352 -12.554 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.789 0.045 -14.622 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.593 -2.357 -14.868 1.00 0.00 H new ATOM 786 N ARG A 54 2.275 -3.557 -7.504 1.00 0.00 N ATOM 787 CA ARG A 54 2.272 -3.552 -6.046 1.00 0.00 C ATOM 788 C ARG A 54 3.649 -3.917 -5.498 1.00 0.00 C ATOM 789 O ARG A 54 4.005 -3.536 -4.383 1.00 0.00 O ATOM 790 CB ARG A 54 1.223 -4.529 -5.513 1.00 0.00 C ATOM 791 CG ARG A 54 1.647 -5.986 -5.603 1.00 0.00 C ATOM 792 CD ARG A 54 0.491 -6.923 -5.291 1.00 0.00 C ATOM 793 NE ARG A 54 0.954 -8.232 -4.836 1.00 0.00 N ATOM 794 CZ ARG A 54 0.142 -9.187 -4.398 1.00 0.00 C ATOM 795 NH1 ARG A 54 -1.167 -8.981 -4.356 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.639 -10.352 -4.001 1.00 0.00 N ATOM 0 H ARG A 54 1.745 -4.321 -7.924 1.00 0.00 H new ATOM 0 HA ARG A 54 2.023 -2.545 -5.712 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.007 -4.286 -4.473 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.296 -4.394 -6.071 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.026 -6.195 -6.603 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.465 -6.172 -4.907 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.141 -6.476 -4.524 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.126 -7.046 -6.181 1.00 0.00 H new ATOM 0 HE ARG A 54 1.956 -8.423 -4.856 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.553 -8.087 -4.661 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.788 -9.716 -4.019 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.646 -10.514 -4.032 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.014 -11.085 -3.665 1.00 0.00 H new ATOM 810 N TYR A 55 4.417 -4.657 -6.289 1.00 0.00 N ATOM 811 CA TYR A 55 5.753 -5.076 -5.883 1.00 0.00 C ATOM 812 C TYR A 55 6.714 -3.891 -5.863 1.00 0.00 C ATOM 813 O TYR A 55 6.498 -2.892 -6.548 1.00 0.00 O ATOM 814 CB TYR A 55 6.280 -6.158 -6.827 1.00 0.00 C ATOM 815 CG TYR A 55 5.270 -7.242 -7.129 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.323 -7.077 -8.131 1.00 0.00 C ATOM 817 CD2 TYR A 55 5.265 -8.433 -6.413 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.398 -8.065 -8.410 1.00 0.00 C ATOM 819 CE2 TYR A 55 4.346 -9.427 -6.685 1.00 0.00 C ATOM 820 CZ TYR A 55 3.413 -9.238 -7.684 1.00 0.00 C ATOM 821 OH TYR A 55 2.495 -10.225 -7.960 1.00 0.00 O ATOM 0 H TYR A 55 4.137 -4.979 -7.215 1.00 0.00 H new ATOM 0 HA TYR A 55 5.687 -5.484 -4.874 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.591 -5.692 -7.762 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.167 -6.612 -6.386 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.309 -6.161 -8.702 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.993 -8.584 -5.630 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.667 -7.920 -9.192 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.357 -10.347 -6.119 1.00 0.00 H new ATOM 0 HH TYR A 55 2.642 -10.986 -7.360 1.00 0.00 H new ATOM 831 N ALA A 56 7.775 -4.011 -5.072 1.00 0.00 N ATOM 832 CA ALA A 56 8.771 -2.953 -4.964 1.00 0.00 C ATOM 833 C ALA A 56 9.502 -2.749 -6.287 1.00 0.00 C ATOM 834 O ALA A 56 9.468 -1.662 -6.863 1.00 0.00 O ATOM 835 CB ALA A 56 9.762 -3.272 -3.855 1.00 0.00 C ATOM 0 H ALA A 56 7.967 -4.831 -4.496 1.00 0.00 H new ATOM 0 HA ALA A 56 8.254 -2.025 -4.718 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.500 -2.473 -3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.231 -3.359 -2.907 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.266 -4.213 -4.077 1.00 0.00 H new ATOM 841 N GLU A 57 10.162 -3.800 -6.761 1.00 0.00 N ATOM 842 CA GLU A 57 10.902 -3.735 -8.016 1.00 0.00 C ATOM 843 C GLU A 57 10.001 -3.266 -9.155 1.00 0.00 C ATOM 844 O GLU A 57 10.418 -2.484 -10.009 1.00 0.00 O ATOM 845 CB GLU A 57 11.499 -5.102 -8.354 1.00 0.00 C ATOM 846 CG GLU A 57 10.455 -6.176 -8.611 1.00 0.00 C ATOM 847 CD GLU A 57 11.071 -7.512 -8.979 1.00 0.00 C ATOM 848 OE1 GLU A 57 12.135 -7.850 -8.419 1.00 0.00 O ATOM 849 OE2 GLU A 57 10.488 -8.220 -9.826 1.00 0.00 O ATOM 0 H GLU A 57 10.200 -4.707 -6.295 1.00 0.00 H new ATOM 0 HA GLU A 57 11.710 -3.014 -7.894 1.00 0.00 H new ATOM 0 HB2 GLU A 57 12.132 -5.004 -9.236 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.142 -5.421 -7.534 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.838 -6.298 -7.721 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.795 -5.851 -9.415 1.00 0.00 H new ATOM 856 N ALA A 58 8.763 -3.750 -9.160 1.00 0.00 N ATOM 857 CA ALA A 58 7.803 -3.380 -10.192 1.00 0.00 C ATOM 858 C ALA A 58 7.841 -1.880 -10.466 1.00 0.00 C ATOM 859 O ALA A 58 7.727 -1.444 -11.612 1.00 0.00 O ATOM 860 CB ALA A 58 6.400 -3.809 -9.787 1.00 0.00 C ATOM 0 H ALA A 58 8.402 -4.399 -8.461 1.00 0.00 H new ATOM 0 HA ALA A 58 8.078 -3.898 -11.111 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.694 -3.526 -10.567 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.375 -4.890 -9.650 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.125 -3.318 -8.853 1.00 0.00 H new ATOM 866 N HIS A 59 8.001 -1.094 -9.406 1.00 0.00 N ATOM 867 CA HIS A 59 8.053 0.358 -9.532 1.00 0.00 C ATOM 868 C HIS A 59 9.401 0.896 -9.059 1.00 0.00 C ATOM 869 O HIS A 59 9.477 1.968 -8.459 1.00 0.00 O ATOM 870 CB HIS A 59 6.924 1.003 -8.728 1.00 0.00 C ATOM 871 CG HIS A 59 7.036 0.780 -7.252 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.291 -0.162 -6.574 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.815 1.382 -6.322 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.605 -0.128 -5.291 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.528 0.800 -5.112 1.00 0.00 N ATOM 0 H HIS A 59 8.097 -1.438 -8.451 1.00 0.00 H new ATOM 0 HA HIS A 59 7.929 0.611 -10.585 1.00 0.00 H new ATOM 0 HB2 HIS A 59 6.915 2.075 -8.925 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.970 0.607 -9.075 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.605 -0.787 -6.997 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.529 2.173 -6.499 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.179 -0.753 -4.520 1.00 0.00 H new ATOM 883 N GLY A 60 10.462 0.144 -9.333 1.00 0.00 N ATOM 884 CA GLY A 60 11.792 0.561 -8.928 1.00 0.00 C ATOM 885 C GLY A 60 11.804 1.205 -7.556 1.00 0.00 C ATOM 886 O GLY A 60 12.343 2.298 -7.380 1.00 0.00 O ATOM 0 H GLY A 60 10.425 -0.747 -9.828 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.456 -0.304 -8.926 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.188 1.265 -9.660 1.00 0.00 H new ATOM 890 N CYS A 61 11.207 0.528 -6.580 1.00 0.00 N ATOM 891 CA CYS A 61 11.149 1.042 -5.217 1.00 0.00 C ATOM 892 C CYS A 61 12.462 1.718 -4.834 1.00 0.00 C ATOM 893 O CYS A 61 13.516 1.410 -5.389 1.00 0.00 O ATOM 894 CB CYS A 61 10.841 -0.092 -4.236 1.00 0.00 C ATOM 895 SG CYS A 61 10.376 0.475 -2.568 1.00 0.00 S ATOM 0 H CYS A 61 10.757 -0.378 -6.708 1.00 0.00 H new ATOM 0 HA CYS A 61 10.352 1.784 -5.168 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.031 -0.699 -4.641 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.715 -0.738 -4.158 1.00 0.00 H new ATOM 0 HG CYS A 61 9.175 0.062 -2.288 1.00 0.00 H new ATOM 900 N ASN A 62 12.389 2.643 -3.882 1.00 0.00 N ATOM 901 CA ASN A 62 13.571 3.364 -3.425 1.00 0.00 C ATOM 902 C ASN A 62 13.702 3.288 -1.907 1.00 0.00 C ATOM 903 O ASN A 62 14.197 4.216 -1.268 1.00 0.00 O ATOM 904 CB ASN A 62 13.506 4.826 -3.870 1.00 0.00 C ATOM 905 CG ASN A 62 14.818 5.556 -3.654 1.00 0.00 C ATOM 906 OD1 ASN A 62 14.931 6.404 -2.769 1.00 0.00 O ATOM 907 ND2 ASN A 62 15.818 5.227 -4.464 1.00 0.00 N ATOM 0 H ASN A 62 11.524 2.911 -3.412 1.00 0.00 H new ATOM 0 HA ASN A 62 14.447 2.894 -3.871 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.239 4.870 -4.926 1.00 0.00 H new ATOM 0 HB3 ASN A 62 12.715 5.336 -3.320 1.00 0.00 H new ATOM 0 HD21 ASN A 62 16.725 5.683 -4.366 1.00 0.00 H new ATOM 0 HD22 ASN A 62 15.679 4.518 -5.184 1.00 0.00 H new