USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 444 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 4 HIS : no HE2:sc= -7.89! C(o=-13!,f=-15!) USER MOD Set 1.2: A 6 THR OG1 : rot 100:sc= 1.04 USER MOD Set 1.3: A 66 ASN : amide:sc= -6.52 K(o=-13,f=-24!) USER MOD Single : A 1 ILE N :NH3+ 139:sc= -0.609 (180deg=-1.53!) USER MOD Single : A 5 THR OG1 : rot 34:sc= 0.741 USER MOD Single : A 8 THR OG1 : rot -144:sc= -0.934 USER MOD Single : A 21 ASN : amide:sc= -1.38 K(o=-1.4,f=-4.4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 64:sc= 1.1 USER MOD Single : A 38 LYS NZ :NH3+ -153:sc= -0.435 (180deg=-1.77!) USER MOD Single : A 44 CYS SG : rot -46:sc= -0.0964 USER MOD Single : A 47 THR OG1 : rot 62:sc= 0.964 USER MOD Single : A 50 SER OG : rot -29:sc= 1.06 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 149:sc= -0.67 (180deg=-1.01!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 75:sc= 1.14 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HD1:sc= -0.419 X(o=-0.42,f=-0.28) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -0.331 X(o=-0.33,f=-0.6) USER MOD Single : B 196 THR OG1 : rot 180:sc= 0 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.632 18.266 -3.654 1.00 0.00 N ATOM 2 CA ILE A 1 -1.586 17.564 -4.552 1.00 0.00 C ATOM 3 C ILE A 1 -2.522 16.659 -3.760 1.00 0.00 C ATOM 4 O ILE A 1 -2.427 16.571 -2.536 1.00 0.00 O ATOM 5 CB ILE A 1 -0.845 16.716 -5.605 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.177 15.800 -4.926 1.00 0.00 C ATOM 7 CG2 ILE A 1 -0.165 17.613 -6.628 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.406 14.484 -4.458 1.00 0.00 C ATOM 0 H1 ILE A 1 0.311 18.280 -4.092 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.956 19.242 -3.498 1.00 0.00 H new ATOM 0 H3 ILE A 1 -0.583 17.768 -2.742 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.169 18.334 -5.057 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.573 16.094 -6.126 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.992 15.600 -5.622 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.608 16.321 -4.071 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.353 16.998 -7.364 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.914 18.225 -7.130 1.00 0.00 H new ATOM 0 HG23 ILE A 1 0.554 18.259 -6.124 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.375 13.887 -3.987 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.202 14.674 -3.738 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.812 13.942 -5.312 1.00 0.00 H new ATOM 22 N VAL A 2 -3.428 15.988 -4.466 1.00 0.00 N ATOM 23 CA VAL A 2 -4.380 15.091 -3.825 1.00 0.00 C ATOM 24 C VAL A 2 -4.684 13.878 -4.700 1.00 0.00 C ATOM 25 O VAL A 2 -4.669 13.963 -5.928 1.00 0.00 O ATOM 26 CB VAL A 2 -5.700 15.815 -3.496 1.00 0.00 C ATOM 27 CG1 VAL A 2 -6.609 14.921 -2.669 1.00 0.00 C ATOM 28 CG2 VAL A 2 -5.423 17.124 -2.773 1.00 0.00 C ATOM 0 H VAL A 2 -3.522 16.049 -5.480 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.914 14.754 -2.899 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.211 16.044 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.536 15.450 -2.447 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.835 14.014 -3.229 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.110 14.657 -1.737 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.366 17.622 -2.548 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.890 16.921 -1.844 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.814 17.768 -3.407 1.00 0.00 H new ATOM 38 N CYS A 3 -4.963 12.751 -4.053 1.00 0.00 N ATOM 39 CA CYS A 3 -5.277 11.513 -4.747 1.00 0.00 C ATOM 40 C CYS A 3 -6.797 11.334 -4.826 1.00 0.00 C ATOM 41 O CYS A 3 -7.541 12.309 -4.723 1.00 0.00 O ATOM 42 CB CYS A 3 -4.633 10.329 -4.009 1.00 0.00 C ATOM 43 SG CYS A 3 -3.326 10.784 -2.811 1.00 0.00 S ATOM 0 H CYS A 3 -4.977 12.673 -3.036 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.878 11.553 -5.761 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.414 9.781 -3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.208 9.648 -4.747 1.00 0.00 H new ATOM 48 N HIS A 4 -7.260 10.095 -4.983 1.00 0.00 N ATOM 49 CA HIS A 4 -8.696 9.828 -5.041 1.00 0.00 C ATOM 50 C HIS A 4 -9.079 8.813 -3.973 1.00 0.00 C ATOM 51 O HIS A 4 -8.261 7.988 -3.570 1.00 0.00 O ATOM 52 CB HIS A 4 -9.127 9.345 -6.430 1.00 0.00 C ATOM 53 CG HIS A 4 -8.311 8.216 -6.971 1.00 0.00 C ATOM 54 ND1 HIS A 4 -8.868 7.035 -7.418 1.00 0.00 N ATOM 55 CD2 HIS A 4 -6.977 8.096 -7.155 1.00 0.00 C ATOM 56 CE1 HIS A 4 -7.910 6.239 -7.855 1.00 0.00 C ATOM 57 NE2 HIS A 4 -6.754 6.859 -7.707 1.00 0.00 N ATOM 0 H HIS A 4 -6.669 9.268 -5.071 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.222 10.763 -4.848 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -10.171 9.034 -6.386 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.073 10.182 -7.126 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -9.863 6.812 -7.412 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.227 8.835 -6.913 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.048 5.249 -8.264 1.00 0.00 H new ATOM 66 N THR A 5 -10.315 8.891 -3.495 1.00 0.00 N ATOM 67 CA THR A 5 -10.781 8.007 -2.459 1.00 0.00 C ATOM 68 C THR A 5 -10.716 6.551 -2.883 1.00 0.00 C ATOM 69 O THR A 5 -11.430 6.110 -3.782 1.00 0.00 O ATOM 70 CB THR A 5 -12.193 8.394 -2.062 1.00 0.00 C ATOM 71 OG1 THR A 5 -13.105 8.141 -3.115 1.00 0.00 O ATOM 72 CG2 THR A 5 -12.315 9.844 -1.672 1.00 0.00 C ATOM 0 H THR A 5 -11.009 9.565 -3.817 1.00 0.00 H new ATOM 0 HA THR A 5 -10.122 8.112 -1.597 1.00 0.00 H new ATOM 0 HB THR A 5 -12.432 7.779 -1.194 1.00 0.00 H new ATOM 0 HG1 THR A 5 -12.817 7.348 -3.614 1.00 0.00 H new ATOM 0 HG21 THR A 5 -13.347 10.062 -1.398 1.00 0.00 H new ATOM 0 HG22 THR A 5 -11.663 10.048 -0.822 1.00 0.00 H new ATOM 0 HG23 THR A 5 -12.023 10.473 -2.513 1.00 0.00 H new ATOM 80 N THR A 6 -9.855 5.816 -2.203 1.00 0.00 N ATOM 81 CA THR A 6 -9.666 4.399 -2.446 1.00 0.00 C ATOM 82 C THR A 6 -9.217 3.735 -1.154 1.00 0.00 C ATOM 83 O THR A 6 -8.509 2.728 -1.168 1.00 0.00 O ATOM 84 CB THR A 6 -8.631 4.174 -3.549 1.00 0.00 C ATOM 85 OG1 THR A 6 -9.010 4.846 -4.738 1.00 0.00 O ATOM 86 CG2 THR A 6 -8.430 2.713 -3.894 1.00 0.00 C ATOM 0 H THR A 6 -9.263 6.189 -1.461 1.00 0.00 H new ATOM 0 HA THR A 6 -10.607 3.959 -2.777 1.00 0.00 H new ATOM 0 HB THR A 6 -7.696 4.569 -3.151 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.515 5.689 -4.809 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.683 2.625 -4.683 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.089 2.174 -3.010 1.00 0.00 H new ATOM 0 HG23 THR A 6 -9.373 2.287 -4.238 1.00 0.00 H new ATOM 94 N ALA A 7 -9.628 4.332 -0.031 1.00 0.00 N ATOM 95 CA ALA A 7 -9.268 3.831 1.296 1.00 0.00 C ATOM 96 C ALA A 7 -9.291 2.305 1.367 1.00 0.00 C ATOM 97 O ALA A 7 -8.523 1.701 2.114 1.00 0.00 O ATOM 98 CB ALA A 7 -10.196 4.418 2.349 1.00 0.00 C ATOM 0 H ALA A 7 -10.213 5.167 -0.017 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.244 4.149 1.494 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.918 4.038 3.332 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.112 5.505 2.343 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.224 4.133 2.127 1.00 0.00 H new ATOM 104 N THR A 8 -10.176 1.686 0.592 1.00 0.00 N ATOM 105 CA THR A 8 -10.288 0.232 0.583 1.00 0.00 C ATOM 106 C THR A 8 -10.145 -0.324 -0.831 1.00 0.00 C ATOM 107 O THR A 8 -9.124 -0.921 -1.173 1.00 0.00 O ATOM 108 CB THR A 8 -11.629 -0.191 1.182 1.00 0.00 C ATOM 109 OG1 THR A 8 -11.760 0.304 2.503 1.00 0.00 O ATOM 110 CG2 THR A 8 -11.817 -1.692 1.233 1.00 0.00 C ATOM 0 H THR A 8 -10.823 2.165 -0.035 1.00 0.00 H new ATOM 0 HA THR A 8 -9.478 -0.176 1.188 1.00 0.00 H new ATOM 0 HB THR A 8 -12.388 0.229 0.522 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.236 -0.353 3.053 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.789 -1.922 1.669 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.766 -2.100 0.223 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.031 -2.137 1.844 1.00 0.00 H new ATOM 223 N PRO A 17 -2.714 16.452 4.347 1.00 0.00 N ATOM 224 CA PRO A 17 -2.381 17.852 4.628 1.00 0.00 C ATOM 225 C PRO A 17 -1.236 18.367 3.755 1.00 0.00 C ATOM 226 O PRO A 17 -0.261 17.654 3.513 1.00 0.00 O ATOM 227 CB PRO A 17 -1.967 17.845 6.112 1.00 0.00 C ATOM 228 CG PRO A 17 -1.946 16.407 6.527 1.00 0.00 C ATOM 229 CD PRO A 17 -2.863 15.683 5.585 1.00 0.00 C ATOM 0 HA PRO A 17 -3.221 18.513 4.415 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.988 18.304 6.246 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.672 18.415 6.717 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.935 16.002 6.474 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.281 16.295 7.558 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.570 14.641 5.454 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.893 15.682 5.941 1.00 0.00 H new ATOM 237 N PRO A 18 -1.339 19.619 3.267 1.00 0.00 N ATOM 238 CA PRO A 18 -0.307 20.224 2.418 1.00 0.00 C ATOM 239 C PRO A 18 1.092 20.059 3.002 1.00 0.00 C ATOM 240 O PRO A 18 1.250 19.773 4.187 1.00 0.00 O ATOM 241 CB PRO A 18 -0.701 21.700 2.378 1.00 0.00 C ATOM 242 CG PRO A 18 -2.175 21.701 2.589 1.00 0.00 C ATOM 243 CD PRO A 18 -2.467 20.542 3.505 1.00 0.00 C ATOM 0 HA PRO A 18 -0.261 19.756 1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -0.189 22.268 3.155 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.437 22.155 1.423 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.504 22.641 3.032 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.704 21.592 1.642 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.514 20.857 4.547 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.423 20.076 3.269 1.00 0.00 H new ATOM 251 N GLY A 19 2.104 20.238 2.158 1.00 0.00 N ATOM 252 CA GLY A 19 3.475 20.100 2.609 1.00 0.00 C ATOM 253 C GLY A 19 3.780 18.696 3.091 1.00 0.00 C ATOM 254 O GLY A 19 3.100 18.175 3.975 1.00 0.00 O ATOM 0 H GLY A 19 1.998 20.476 1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.152 20.358 1.794 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.663 20.808 3.416 1.00 0.00 H new ATOM 258 N GLU A 20 4.799 18.075 2.509 1.00 0.00 N ATOM 259 CA GLU A 20 5.183 16.721 2.887 1.00 0.00 C ATOM 260 C GLU A 20 4.042 15.744 2.621 1.00 0.00 C ATOM 261 O GLU A 20 3.547 15.080 3.533 1.00 0.00 O ATOM 262 CB GLU A 20 5.584 16.675 4.364 1.00 0.00 C ATOM 263 CG GLU A 20 6.949 17.285 4.641 1.00 0.00 C ATOM 264 CD GLU A 20 6.896 18.386 5.682 1.00 0.00 C ATOM 265 OE1 GLU A 20 5.929 19.178 5.663 1.00 0.00 O ATOM 266 OE2 GLU A 20 7.821 18.458 6.518 1.00 0.00 O ATOM 0 H GLU A 20 5.374 18.487 1.774 1.00 0.00 H new ATOM 0 HA GLU A 20 6.039 16.426 2.281 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.833 17.202 4.953 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.583 15.638 4.700 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.630 16.504 4.978 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.358 17.686 3.714 1.00 0.00 H new ATOM 273 N ASN A 21 3.628 15.664 1.361 1.00 0.00 N ATOM 274 CA ASN A 21 2.547 14.773 0.960 1.00 0.00 C ATOM 275 C ASN A 21 2.670 14.414 -0.516 1.00 0.00 C ATOM 276 O ASN A 21 2.231 15.167 -1.386 1.00 0.00 O ATOM 277 CB ASN A 21 1.191 15.432 1.224 1.00 0.00 C ATOM 278 CG ASN A 21 1.068 16.784 0.551 1.00 0.00 C ATOM 279 OD1 ASN A 21 1.997 17.591 0.582 1.00 0.00 O ATOM 280 ND2 ASN A 21 -0.082 17.039 -0.062 1.00 0.00 N ATOM 0 H ASN A 21 4.028 16.209 0.597 1.00 0.00 H new ATOM 0 HA ASN A 21 2.619 13.859 1.550 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.396 14.777 0.867 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.049 15.549 2.298 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.222 17.933 -0.532 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.825 16.341 -0.063 1.00 0.00 H new ATOM 287 N LEU A 22 3.281 13.268 -0.794 1.00 0.00 N ATOM 288 CA LEU A 22 3.470 12.820 -2.170 1.00 0.00 C ATOM 289 C LEU A 22 2.646 11.570 -2.473 1.00 0.00 C ATOM 290 O LEU A 22 3.018 10.774 -3.333 1.00 0.00 O ATOM 291 CB LEU A 22 4.950 12.542 -2.435 1.00 0.00 C ATOM 292 CG LEU A 22 5.900 13.689 -2.082 1.00 0.00 C ATOM 293 CD1 LEU A 22 7.342 13.289 -2.355 1.00 0.00 C ATOM 294 CD2 LEU A 22 5.536 14.943 -2.864 1.00 0.00 C ATOM 0 H LEU A 22 3.653 12.633 -0.088 1.00 0.00 H new ATOM 0 HA LEU A 22 3.126 13.618 -2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.245 11.659 -1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.075 12.299 -3.490 1.00 0.00 H new ATOM 0 HG LEU A 22 5.799 13.906 -1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.004 14.116 -2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.599 12.418 -1.751 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.458 13.045 -3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.222 15.748 -2.600 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.609 14.740 -3.932 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.516 15.241 -2.620 1.00 0.00 H new ATOM 306 N CYS A 23 1.522 11.411 -1.772 1.00 0.00 N ATOM 307 CA CYS A 23 0.636 10.262 -1.978 1.00 0.00 C ATOM 308 C CYS A 23 1.429 8.982 -2.265 1.00 0.00 C ATOM 309 O CYS A 23 1.380 8.467 -3.372 1.00 0.00 O ATOM 310 CB CYS A 23 -0.317 10.560 -3.139 1.00 0.00 C ATOM 311 SG CYS A 23 -1.801 9.499 -3.198 1.00 0.00 S ATOM 0 H CYS A 23 1.203 12.064 -1.056 1.00 0.00 H new ATOM 0 HA CYS A 23 0.068 10.099 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.633 11.601 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.229 10.451 -4.076 1.00 0.00 H new ATOM 316 N TYR A 24 2.172 8.481 -1.273 1.00 0.00 N ATOM 317 CA TYR A 24 2.979 7.273 -1.466 1.00 0.00 C ATOM 318 C TYR A 24 2.168 5.993 -1.263 1.00 0.00 C ATOM 319 O TYR A 24 1.026 6.028 -0.812 1.00 0.00 O ATOM 320 CB TYR A 24 4.200 7.278 -0.535 1.00 0.00 C ATOM 321 CG TYR A 24 3.895 6.999 0.925 1.00 0.00 C ATOM 322 CD1 TYR A 24 2.607 7.117 1.432 1.00 0.00 C ATOM 323 CD2 TYR A 24 4.910 6.630 1.800 1.00 0.00 C ATOM 324 CE1 TYR A 24 2.340 6.875 2.766 1.00 0.00 C ATOM 325 CE2 TYR A 24 4.650 6.384 3.135 1.00 0.00 C ATOM 326 CZ TYR A 24 3.364 6.509 3.612 1.00 0.00 C ATOM 327 OH TYR A 24 3.100 6.268 4.940 1.00 0.00 O ATOM 0 H TYR A 24 2.231 8.888 -0.339 1.00 0.00 H new ATOM 0 HA TYR A 24 3.319 7.285 -2.502 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.912 6.533 -0.890 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.690 8.249 -0.609 1.00 0.00 H new ATOM 0 HD1 TYR A 24 1.801 7.403 0.772 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.920 6.534 1.430 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.333 6.972 3.144 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.450 6.095 3.800 1.00 0.00 H new ATOM 0 HH TYR A 24 3.930 6.020 5.399 1.00 0.00 H new ATOM 337 N ARG A 25 2.783 4.865 -1.614 1.00 0.00 N ATOM 338 CA ARG A 25 2.151 3.553 -1.493 1.00 0.00 C ATOM 339 C ARG A 25 3.067 2.486 -2.104 1.00 0.00 C ATOM 340 O ARG A 25 3.832 2.777 -3.023 1.00 0.00 O ATOM 341 CB ARG A 25 0.771 3.563 -2.184 1.00 0.00 C ATOM 342 CG ARG A 25 0.601 2.560 -3.319 1.00 0.00 C ATOM 343 CD ARG A 25 1.205 3.068 -4.618 1.00 0.00 C ATOM 344 NE ARG A 25 0.904 2.182 -5.740 1.00 0.00 N ATOM 345 CZ ARG A 25 1.736 1.947 -6.752 1.00 0.00 C ATOM 346 NH1 ARG A 25 2.924 2.539 -6.800 1.00 0.00 N ATOM 347 NH2 ARG A 25 1.379 1.116 -7.721 1.00 0.00 N ATOM 0 H ARG A 25 3.731 4.835 -1.989 1.00 0.00 H new ATOM 0 HA ARG A 25 1.997 3.317 -0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.006 3.369 -1.432 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.587 4.564 -2.575 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.072 1.617 -3.044 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.459 2.355 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.823 4.066 -4.831 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.285 3.158 -4.506 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.002 1.713 -5.748 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.205 3.179 -6.058 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.555 2.353 -7.579 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.468 0.658 -7.690 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.015 0.935 -8.497 1.00 0.00 H new ATOM 361 N LYS A 26 2.994 1.257 -1.597 1.00 0.00 N ATOM 362 CA LYS A 26 3.833 0.180 -2.122 1.00 0.00 C ATOM 363 C LYS A 26 3.107 -1.165 -2.106 1.00 0.00 C ATOM 364 O LYS A 26 2.559 -1.581 -3.123 1.00 0.00 O ATOM 365 CB LYS A 26 5.136 0.086 -1.325 1.00 0.00 C ATOM 366 CG LYS A 26 6.372 0.468 -2.124 1.00 0.00 C ATOM 367 CD LYS A 26 7.153 -0.762 -2.562 1.00 0.00 C ATOM 368 CE LYS A 26 8.630 -0.451 -2.739 1.00 0.00 C ATOM 369 NZ LYS A 26 9.480 -1.661 -2.561 1.00 0.00 N ATOM 0 H LYS A 26 2.373 0.984 -0.835 1.00 0.00 H new ATOM 0 HA LYS A 26 4.063 0.419 -3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.065 0.734 -0.452 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.253 -0.933 -0.957 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.076 1.044 -3.001 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.012 1.112 -1.521 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.033 -1.553 -1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.745 -1.139 -3.500 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.796 -0.034 -3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.929 0.311 -2.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.480 -1.405 -2.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.342 -2.045 -1.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.213 -2.379 -3.264 1.00 0.00 H new ATOM 383 N MET A 27 3.134 -1.835 -0.944 1.00 0.00 N ATOM 384 CA MET A 27 2.507 -3.155 -0.738 1.00 0.00 C ATOM 385 C MET A 27 3.500 -4.061 0.002 1.00 0.00 C ATOM 386 O MET A 27 4.265 -3.584 0.840 1.00 0.00 O ATOM 387 CB MET A 27 2.079 -3.810 -2.063 1.00 0.00 C ATOM 388 CG MET A 27 3.243 -4.170 -2.971 1.00 0.00 C ATOM 389 SD MET A 27 2.840 -4.000 -4.720 1.00 0.00 S ATOM 390 CE MET A 27 4.352 -4.596 -5.473 1.00 0.00 C ATOM 0 H MET A 27 3.596 -1.474 -0.110 1.00 0.00 H new ATOM 0 HA MET A 27 1.602 -3.016 -0.147 1.00 0.00 H new ATOM 0 HB2 MET A 27 1.508 -4.712 -1.844 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.412 -3.132 -2.594 1.00 0.00 H new ATOM 0 HG2 MET A 27 4.094 -3.531 -2.735 1.00 0.00 H new ATOM 0 HG3 MET A 27 3.550 -5.197 -2.771 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.259 -4.553 -6.558 1.00 0.00 H new ATOM 0 HE2 MET A 27 5.187 -3.972 -5.155 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.531 -5.626 -5.165 1.00 0.00 H new ATOM 400 N TRP A 28 3.506 -5.357 -0.311 1.00 0.00 N ATOM 401 CA TRP A 28 4.428 -6.287 0.329 1.00 0.00 C ATOM 402 C TRP A 28 4.408 -7.642 -0.372 1.00 0.00 C ATOM 403 O TRP A 28 3.559 -7.895 -1.228 1.00 0.00 O ATOM 404 CB TRP A 28 4.078 -6.449 1.810 1.00 0.00 C ATOM 405 CG TRP A 28 5.233 -6.179 2.725 1.00 0.00 C ATOM 406 CD1 TRP A 28 6.149 -5.172 2.613 1.00 0.00 C ATOM 407 CD2 TRP A 28 5.598 -6.925 3.892 1.00 0.00 C ATOM 408 NE1 TRP A 28 7.061 -5.248 3.638 1.00 0.00 N ATOM 409 CE2 TRP A 28 6.744 -6.316 4.435 1.00 0.00 C ATOM 410 CE3 TRP A 28 5.066 -8.051 4.529 1.00 0.00 C ATOM 411 CZ2 TRP A 28 7.367 -6.793 5.585 1.00 0.00 C ATOM 412 CZ3 TRP A 28 5.686 -8.524 5.671 1.00 0.00 C ATOM 413 CH2 TRP A 28 6.826 -7.897 6.189 1.00 0.00 C ATOM 0 H TRP A 28 2.885 -5.782 -1.000 1.00 0.00 H new ATOM 0 HA TRP A 28 5.435 -5.877 0.249 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.260 -5.773 2.059 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.717 -7.463 1.982 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.156 -4.425 1.833 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.846 -4.613 3.782 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.188 -8.542 4.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.245 -6.310 5.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 5.284 -9.392 6.172 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.288 -8.292 7.082 1.00 0.00 H new ATOM 424 N CYS A 29 5.347 -8.509 -0.004 1.00 0.00 N ATOM 425 CA CYS A 29 5.432 -9.839 -0.598 1.00 0.00 C ATOM 426 C CYS A 29 6.554 -10.653 0.045 1.00 0.00 C ATOM 427 O CYS A 29 6.298 -11.528 0.872 1.00 0.00 O ATOM 428 CB CYS A 29 5.649 -9.739 -2.111 1.00 0.00 C ATOM 429 SG CYS A 29 5.424 -11.315 -2.997 1.00 0.00 S ATOM 0 H CYS A 29 6.058 -8.315 0.701 1.00 0.00 H new ATOM 0 HA CYS A 29 4.488 -10.352 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.957 -9.002 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.657 -9.368 -2.300 1.00 0.00 H new ATOM 434 N ASP A 30 7.799 -10.363 -0.338 1.00 0.00 N ATOM 435 CA ASP A 30 8.957 -11.070 0.207 1.00 0.00 C ATOM 436 C ASP A 30 10.229 -10.714 -0.564 1.00 0.00 C ATOM 437 O ASP A 30 11.016 -9.878 -0.124 1.00 0.00 O ATOM 438 CB ASP A 30 8.728 -12.587 0.173 1.00 0.00 C ATOM 439 CG ASP A 30 8.677 -13.196 1.561 1.00 0.00 C ATOM 440 OD1 ASP A 30 7.579 -13.227 2.155 1.00 0.00 O ATOM 441 OD2 ASP A 30 9.735 -13.640 2.054 1.00 0.00 O ATOM 0 H ASP A 30 8.030 -9.644 -1.023 1.00 0.00 H new ATOM 0 HA ASP A 30 9.083 -10.756 1.243 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.794 -12.799 -0.348 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.527 -13.059 -0.399 1.00 0.00 H new ATOM 446 N ALA A 31 10.422 -11.354 -1.715 1.00 0.00 N ATOM 447 CA ALA A 31 11.596 -11.101 -2.542 1.00 0.00 C ATOM 448 C ALA A 31 11.382 -11.596 -3.970 1.00 0.00 C ATOM 449 O ALA A 31 11.057 -10.814 -4.864 1.00 0.00 O ATOM 450 CB ALA A 31 12.825 -11.759 -1.931 1.00 0.00 C ATOM 0 H ALA A 31 9.781 -12.050 -2.095 1.00 0.00 H new ATOM 0 HA ALA A 31 11.756 -10.023 -2.580 1.00 0.00 H new ATOM 0 HB1 ALA A 31 13.694 -11.562 -2.559 1.00 0.00 H new ATOM 0 HB2 ALA A 31 12.998 -11.352 -0.935 1.00 0.00 H new ATOM 0 HB3 ALA A 31 12.665 -12.835 -1.861 1.00 0.00 H new ATOM 456 N PHE A 32 11.564 -12.897 -4.181 1.00 0.00 N ATOM 457 CA PHE A 32 11.387 -13.487 -5.503 1.00 0.00 C ATOM 458 C PHE A 32 10.001 -14.114 -5.644 1.00 0.00 C ATOM 459 O PHE A 32 9.783 -14.975 -6.496 1.00 0.00 O ATOM 460 CB PHE A 32 12.470 -14.537 -5.768 1.00 0.00 C ATOM 461 CG PHE A 32 12.300 -15.796 -4.966 1.00 0.00 C ATOM 462 CD1 PHE A 32 12.771 -15.876 -3.666 1.00 0.00 C ATOM 463 CD2 PHE A 32 11.668 -16.900 -5.515 1.00 0.00 C ATOM 464 CE1 PHE A 32 12.613 -17.034 -2.928 1.00 0.00 C ATOM 465 CE2 PHE A 32 11.508 -18.060 -4.783 1.00 0.00 C ATOM 466 CZ PHE A 32 11.981 -18.127 -3.487 1.00 0.00 C ATOM 0 H PHE A 32 11.833 -13.561 -3.455 1.00 0.00 H new ATOM 0 HA PHE A 32 11.478 -12.690 -6.242 1.00 0.00 H new ATOM 0 HB2 PHE A 32 12.467 -14.789 -6.828 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.445 -14.104 -5.546 1.00 0.00 H new ATOM 0 HD1 PHE A 32 13.267 -15.024 -3.224 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.296 -16.853 -6.528 1.00 0.00 H new ATOM 0 HE1 PHE A 32 12.984 -17.084 -1.915 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.014 -18.913 -5.223 1.00 0.00 H new ATOM 0 HZ PHE A 32 11.857 -19.033 -2.912 1.00 0.00 H new ATOM 476 N CYS A 33 9.070 -13.676 -4.802 1.00 0.00 N ATOM 477 CA CYS A 33 7.706 -14.194 -4.833 1.00 0.00 C ATOM 478 C CYS A 33 6.930 -13.621 -6.016 1.00 0.00 C ATOM 479 O CYS A 33 6.843 -12.404 -6.183 1.00 0.00 O ATOM 480 CB CYS A 33 6.975 -13.876 -3.523 1.00 0.00 C ATOM 481 SG CYS A 33 7.253 -12.185 -2.899 1.00 0.00 S ATOM 0 H CYS A 33 9.235 -12.964 -4.090 1.00 0.00 H new ATOM 0 HA CYS A 33 7.764 -15.276 -4.949 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.905 -14.024 -3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.292 -14.588 -2.761 1.00 0.00 H new ATOM 486 N SER A 34 6.372 -14.506 -6.835 1.00 0.00 N ATOM 487 CA SER A 34 5.604 -14.094 -8.005 1.00 0.00 C ATOM 488 C SER A 34 4.365 -13.298 -7.601 1.00 0.00 C ATOM 489 O SER A 34 3.806 -12.555 -8.408 1.00 0.00 O ATOM 490 CB SER A 34 5.190 -15.319 -8.822 1.00 0.00 C ATOM 491 OG SER A 34 6.255 -15.775 -9.637 1.00 0.00 O ATOM 0 H SER A 34 6.437 -15.516 -6.710 1.00 0.00 H new ATOM 0 HA SER A 34 6.240 -13.451 -8.614 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.875 -16.118 -8.150 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.332 -15.070 -9.446 1.00 0.00 H new ATOM 0 HG SER A 34 5.964 -16.560 -10.147 1.00 0.00 H new ATOM 497 N SER A 35 3.938 -13.459 -6.352 1.00 0.00 N ATOM 498 CA SER A 35 2.763 -12.753 -5.852 1.00 0.00 C ATOM 499 C SER A 35 3.142 -11.382 -5.301 1.00 0.00 C ATOM 500 O SER A 35 2.778 -11.029 -4.178 1.00 0.00 O ATOM 501 CB SER A 35 2.073 -13.582 -4.768 1.00 0.00 C ATOM 502 OG SER A 35 2.757 -13.474 -3.532 1.00 0.00 O ATOM 0 H SER A 35 4.386 -14.070 -5.670 1.00 0.00 H new ATOM 0 HA SER A 35 2.074 -12.608 -6.684 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.043 -13.245 -4.648 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.033 -14.627 -5.075 1.00 0.00 H new ATOM 0 HG SER A 35 2.723 -12.546 -3.219 1.00 0.00 H new ATOM 508 N ARG A 36 3.877 -10.612 -6.098 1.00 0.00 N ATOM 509 CA ARG A 36 4.307 -9.280 -5.693 1.00 0.00 C ATOM 510 C ARG A 36 3.116 -8.336 -5.570 1.00 0.00 C ATOM 511 O ARG A 36 2.826 -7.564 -6.484 1.00 0.00 O ATOM 512 CB ARG A 36 5.311 -8.727 -6.705 1.00 0.00 C ATOM 513 CG ARG A 36 4.810 -8.765 -8.140 1.00 0.00 C ATOM 514 CD ARG A 36 5.024 -7.435 -8.844 1.00 0.00 C ATOM 515 NE ARG A 36 4.316 -7.370 -10.119 1.00 0.00 N ATOM 516 CZ ARG A 36 2.996 -7.242 -10.228 1.00 0.00 C ATOM 517 NH1 ARG A 36 2.239 -7.162 -9.142 1.00 0.00 N ATOM 518 NH2 ARG A 36 2.432 -7.193 -11.427 1.00 0.00 N ATOM 0 H ARG A 36 4.187 -10.889 -7.029 1.00 0.00 H new ATOM 0 HA ARG A 36 4.784 -9.356 -4.716 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.552 -7.698 -6.440 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.236 -9.299 -6.636 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.328 -9.553 -8.686 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.749 -9.015 -8.149 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.684 -6.625 -8.199 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.090 -7.282 -9.013 1.00 0.00 H new ATOM 0 HE ARG A 36 4.865 -7.426 -10.977 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.668 -7.198 -8.217 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.228 -7.064 -9.231 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.010 -7.253 -12.265 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.420 -7.095 -11.511 1.00 0.00 H new ATOM 532 N GLY A 37 2.429 -8.402 -4.434 1.00 0.00 N ATOM 533 CA GLY A 37 1.278 -7.546 -4.214 1.00 0.00 C ATOM 534 C GLY A 37 0.402 -8.029 -3.075 1.00 0.00 C ATOM 535 O GLY A 37 0.905 -8.513 -2.061 1.00 0.00 O ATOM 0 H GLY A 37 2.649 -9.032 -3.663 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.619 -6.533 -4.001 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.686 -7.498 -5.128 1.00 0.00 H new ATOM 539 N LYS A 38 -0.913 -7.893 -3.241 1.00 0.00 N ATOM 540 CA LYS A 38 -1.874 -8.311 -2.222 1.00 0.00 C ATOM 541 C LYS A 38 -1.743 -7.459 -0.962 1.00 0.00 C ATOM 542 O LYS A 38 -2.670 -6.736 -0.597 1.00 0.00 O ATOM 543 CB LYS A 38 -1.688 -9.790 -1.881 1.00 0.00 C ATOM 544 CG LYS A 38 -2.571 -10.717 -2.696 1.00 0.00 C ATOM 545 CD LYS A 38 -2.019 -10.917 -4.099 1.00 0.00 C ATOM 546 CE LYS A 38 -1.962 -12.389 -4.475 1.00 0.00 C ATOM 547 NZ LYS A 38 -1.322 -13.211 -3.411 1.00 0.00 N ATOM 0 H LYS A 38 -1.339 -7.494 -4.077 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.875 -8.168 -2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.645 -10.063 -2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.898 -9.939 -0.822 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.651 -11.681 -2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.578 -10.304 -2.755 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.643 -10.382 -4.815 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.020 -10.486 -4.162 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.972 -12.756 -4.659 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.407 -12.504 -5.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.891 -14.056 -3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.587 -12.651 -2.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.040 -13.501 -2.717 1.00 0.00 H new ATOM 627 N GLY A 43 -0.442 5.611 1.806 1.00 0.00 N ATOM 628 CA GLY A 43 -0.951 6.813 1.164 1.00 0.00 C ATOM 629 C GLY A 43 -0.376 8.100 1.732 1.00 0.00 C ATOM 630 O GLY A 43 -0.482 8.362 2.929 1.00 0.00 O ATOM 0 HA2 GLY A 43 -0.730 6.766 0.098 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.036 6.835 1.263 1.00 0.00 H new ATOM 634 N CYS A 44 0.219 8.910 0.854 1.00 0.00 N ATOM 635 CA CYS A 44 0.807 10.200 1.240 1.00 0.00 C ATOM 636 C CYS A 44 1.911 10.047 2.287 1.00 0.00 C ATOM 637 O CYS A 44 1.724 9.405 3.319 1.00 0.00 O ATOM 638 CB CYS A 44 -0.289 11.165 1.726 1.00 0.00 C ATOM 639 SG CYS A 44 -0.587 11.172 3.528 1.00 0.00 S ATOM 0 H CYS A 44 0.308 8.695 -0.139 1.00 0.00 H new ATOM 0 HA CYS A 44 1.277 10.623 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.023 12.175 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.222 10.912 1.222 1.00 0.00 H new ATOM 0 HG CYS A 44 -0.657 9.948 3.961 1.00 0.00 H new ATOM 644 N ALA A 45 3.064 10.655 2.003 1.00 0.00 N ATOM 645 CA ALA A 45 4.213 10.603 2.904 1.00 0.00 C ATOM 646 C ALA A 45 4.936 11.947 2.954 1.00 0.00 C ATOM 647 O ALA A 45 4.397 12.969 2.531 1.00 0.00 O ATOM 648 CB ALA A 45 5.171 9.506 2.465 1.00 0.00 C ATOM 0 H ALA A 45 3.226 11.192 1.151 1.00 0.00 H new ATOM 0 HA ALA A 45 3.849 10.379 3.907 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.024 9.475 3.143 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.657 8.545 2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.519 9.711 1.453 1.00 0.00 H new ATOM 654 N ALA A 46 6.163 11.937 3.473 1.00 0.00 N ATOM 655 CA ALA A 46 6.957 13.154 3.576 1.00 0.00 C ATOM 656 C ALA A 46 8.379 12.945 3.051 1.00 0.00 C ATOM 657 O ALA A 46 9.285 13.708 3.384 1.00 0.00 O ATOM 658 CB ALA A 46 6.993 13.634 5.019 1.00 0.00 C ATOM 0 H ALA A 46 6.626 11.100 3.827 1.00 0.00 H new ATOM 0 HA ALA A 46 6.484 13.915 2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.589 14.544 5.085 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.978 13.839 5.360 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.438 12.863 5.648 1.00 0.00 H new ATOM 664 N THR A 47 8.568 11.911 2.230 1.00 0.00 N ATOM 665 CA THR A 47 9.882 11.609 1.663 1.00 0.00 C ATOM 666 C THR A 47 9.809 10.397 0.732 1.00 0.00 C ATOM 667 O THR A 47 9.369 9.319 1.134 1.00 0.00 O ATOM 668 CB THR A 47 10.899 11.359 2.786 1.00 0.00 C ATOM 669 OG1 THR A 47 11.411 12.584 3.280 1.00 0.00 O ATOM 670 CG2 THR A 47 12.086 10.513 2.368 1.00 0.00 C ATOM 0 H THR A 47 7.829 11.270 1.943 1.00 0.00 H new ATOM 0 HA THR A 47 10.208 12.468 1.077 1.00 0.00 H new ATOM 0 HB THR A 47 10.341 10.815 3.548 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.681 13.111 3.668 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.757 10.383 3.217 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.736 9.538 2.029 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.619 11.009 1.557 1.00 0.00 H new ATOM 678 N CYS A 48 10.244 10.582 -0.513 1.00 0.00 N ATOM 679 CA CYS A 48 10.230 9.506 -1.502 1.00 0.00 C ATOM 680 C CYS A 48 11.381 8.530 -1.293 1.00 0.00 C ATOM 681 O CYS A 48 11.140 7.334 -1.145 1.00 0.00 O ATOM 682 CB CYS A 48 10.276 10.072 -2.924 1.00 0.00 C ATOM 683 SG CYS A 48 10.067 8.813 -4.227 1.00 0.00 S ATOM 0 H CYS A 48 10.611 11.468 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 48 9.296 8.960 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.495 10.824 -3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.229 10.579 -3.072 1.00 0.00 H new ATOM 688 N PRO A 49 12.651 9.006 -1.277 1.00 0.00 N ATOM 689 CA PRO A 49 13.816 8.141 -1.079 1.00 0.00 C ATOM 690 C PRO A 49 13.547 7.080 -0.021 1.00 0.00 C ATOM 691 O PRO A 49 13.898 7.240 1.149 1.00 0.00 O ATOM 692 CB PRO A 49 14.922 9.108 -0.620 1.00 0.00 C ATOM 693 CG PRO A 49 14.307 10.477 -0.609 1.00 0.00 C ATOM 694 CD PRO A 49 13.060 10.403 -1.444 1.00 0.00 C ATOM 0 HA PRO A 49 14.083 7.592 -1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 49 15.288 8.838 0.371 1.00 0.00 H new ATOM 0 HB3 PRO A 49 15.776 9.071 -1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 49 14.072 10.786 0.409 1.00 0.00 H new ATOM 0 HG3 PRO A 49 15.000 11.215 -1.014 1.00 0.00 H new ATOM 0 HD2 PRO A 49 12.295 11.095 -1.093 1.00 0.00 H new ATOM 0 HD3 PRO A 49 13.255 10.647 -2.488 1.00 0.00 H new ATOM 702 N SER A 50 12.885 6.012 -0.445 1.00 0.00 N ATOM 703 CA SER A 50 12.515 4.930 0.451 1.00 0.00 C ATOM 704 C SER A 50 12.896 3.566 -0.128 1.00 0.00 C ATOM 705 O SER A 50 12.529 2.526 0.419 1.00 0.00 O ATOM 706 CB SER A 50 11.006 4.996 0.708 1.00 0.00 C ATOM 707 OG SER A 50 10.576 3.923 1.527 1.00 0.00 O ATOM 0 H SER A 50 12.592 5.873 -1.412 1.00 0.00 H new ATOM 0 HA SER A 50 13.060 5.047 1.388 1.00 0.00 H new ATOM 0 HB2 SER A 50 10.757 5.943 1.186 1.00 0.00 H new ATOM 0 HB3 SER A 50 10.472 4.968 -0.242 1.00 0.00 H new ATOM 0 HG SER A 50 11.161 3.149 1.386 1.00 0.00 H new ATOM 713 N LYS A 51 13.637 3.576 -1.235 1.00 0.00 N ATOM 714 CA LYS A 51 14.068 2.338 -1.880 1.00 0.00 C ATOM 715 C LYS A 51 14.959 1.513 -0.954 1.00 0.00 C ATOM 716 O LYS A 51 15.133 0.311 -1.155 1.00 0.00 O ATOM 717 CB LYS A 51 14.815 2.652 -3.177 1.00 0.00 C ATOM 718 CG LYS A 51 13.989 3.439 -4.179 1.00 0.00 C ATOM 719 CD LYS A 51 14.855 4.380 -4.999 1.00 0.00 C ATOM 720 CE LYS A 51 14.694 5.823 -4.549 1.00 0.00 C ATOM 721 NZ LYS A 51 15.269 6.779 -5.534 1.00 0.00 N ATOM 0 H LYS A 51 13.951 4.426 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 51 13.178 1.751 -2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 51 15.717 3.216 -2.940 1.00 0.00 H new ATOM 0 HB3 LYS A 51 15.135 1.717 -3.637 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.469 2.750 -4.844 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.225 4.012 -3.652 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.900 4.085 -4.909 1.00 0.00 H new ATOM 0 HD3 LYS A 51 14.589 4.295 -6.053 1.00 0.00 H new ATOM 0 HE2 LYS A 51 13.636 6.042 -4.405 1.00 0.00 H new ATOM 0 HE3 LYS A 51 15.182 5.959 -3.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 15.139 7.752 -5.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 16.284 6.587 -5.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 14.786 6.668 -6.448 1.00 0.00 H new ATOM 735 N LYS A 52 15.519 2.165 0.062 1.00 0.00 N ATOM 736 CA LYS A 52 16.391 1.489 1.021 1.00 0.00 C ATOM 737 C LYS A 52 15.654 0.319 1.676 1.00 0.00 C ATOM 738 O LYS A 52 14.488 0.070 1.370 1.00 0.00 O ATOM 739 CB LYS A 52 16.880 2.477 2.089 1.00 0.00 C ATOM 740 CG LYS A 52 17.078 3.897 1.577 1.00 0.00 C ATOM 741 CD LYS A 52 15.915 4.798 1.961 1.00 0.00 C ATOM 742 CE LYS A 52 16.398 6.106 2.567 1.00 0.00 C ATOM 743 NZ LYS A 52 16.687 7.129 1.523 1.00 0.00 N ATOM 0 H LYS A 52 15.385 3.160 0.243 1.00 0.00 H new ATOM 0 HA LYS A 52 17.258 1.099 0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 52 16.162 2.494 2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 52 17.823 2.115 2.499 1.00 0.00 H new ATOM 0 HG2 LYS A 52 18.004 4.305 1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 52 17.184 3.882 0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.309 5.007 1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.273 4.281 2.674 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.642 6.490 3.252 1.00 0.00 H new ATOM 0 HE3 LYS A 52 17.297 5.923 3.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.500 8.078 1.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.685 7.062 1.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.079 6.963 0.696 1.00 0.00 H new ATOM 757 N PRO A 53 16.316 -0.424 2.587 1.00 0.00 N ATOM 758 CA PRO A 53 15.697 -1.568 3.267 1.00 0.00 C ATOM 759 C PRO A 53 14.288 -1.260 3.761 1.00 0.00 C ATOM 760 O PRO A 53 13.369 -2.057 3.572 1.00 0.00 O ATOM 761 CB PRO A 53 16.642 -1.821 4.439 1.00 0.00 C ATOM 762 CG PRO A 53 17.974 -1.395 3.929 1.00 0.00 C ATOM 763 CD PRO A 53 17.710 -0.216 3.028 1.00 0.00 C ATOM 0 HA PRO A 53 15.574 -2.426 2.606 1.00 0.00 H new ATOM 0 HB2 PRO A 53 16.349 -1.247 5.318 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.644 -2.871 4.730 1.00 0.00 H new ATOM 0 HG2 PRO A 53 18.637 -1.120 4.749 1.00 0.00 H new ATOM 0 HG3 PRO A 53 18.461 -2.203 3.383 1.00 0.00 H new ATOM 0 HD2 PRO A 53 17.826 0.729 3.559 1.00 0.00 H new ATOM 0 HD3 PRO A 53 18.399 -0.194 2.184 1.00 0.00 H new ATOM 771 N TYR A 54 14.120 -0.101 4.391 1.00 0.00 N ATOM 772 CA TYR A 54 12.807 0.306 4.905 1.00 0.00 C ATOM 773 C TYR A 54 11.854 0.627 3.754 1.00 0.00 C ATOM 774 O TYR A 54 11.434 1.771 3.577 1.00 0.00 O ATOM 775 CB TYR A 54 12.952 1.517 5.835 1.00 0.00 C ATOM 776 CG TYR A 54 14.376 1.983 5.935 1.00 0.00 C ATOM 777 CD1 TYR A 54 15.263 1.359 6.795 1.00 0.00 C ATOM 778 CD2 TYR A 54 14.846 3.003 5.125 1.00 0.00 C ATOM 779 CE1 TYR A 54 16.583 1.740 6.853 1.00 0.00 C ATOM 780 CE2 TYR A 54 16.162 3.399 5.178 1.00 0.00 C ATOM 781 CZ TYR A 54 17.032 2.765 6.043 1.00 0.00 C ATOM 782 OH TYR A 54 18.351 3.152 6.096 1.00 0.00 O ATOM 0 H TYR A 54 14.868 0.572 4.559 1.00 0.00 H new ATOM 0 HA TYR A 54 12.387 -0.523 5.475 1.00 0.00 H new ATOM 0 HB2 TYR A 54 12.329 2.332 5.468 1.00 0.00 H new ATOM 0 HB3 TYR A 54 12.585 1.257 6.828 1.00 0.00 H new ATOM 0 HD1 TYR A 54 14.913 0.560 7.431 1.00 0.00 H new ATOM 0 HD2 TYR A 54 14.169 3.495 4.442 1.00 0.00 H new ATOM 0 HE1 TYR A 54 17.264 1.241 7.527 1.00 0.00 H new ATOM 0 HE2 TYR A 54 16.513 4.202 4.546 1.00 0.00 H new ATOM 0 HH TYR A 54 18.503 3.884 5.463 1.00 0.00 H new ATOM 838 N THR A 58 6.561 4.217 -1.292 1.00 0.00 N ATOM 839 CA THR A 58 7.298 5.046 -2.239 1.00 0.00 C ATOM 840 C THR A 58 6.413 6.174 -2.755 1.00 0.00 C ATOM 841 O THR A 58 5.222 5.975 -3.000 1.00 0.00 O ATOM 842 CB THR A 58 7.805 4.201 -3.410 1.00 0.00 C ATOM 843 OG1 THR A 58 8.616 4.977 -4.275 1.00 0.00 O ATOM 844 CG2 THR A 58 6.694 3.598 -4.242 1.00 0.00 C ATOM 0 HA THR A 58 8.155 5.478 -1.723 1.00 0.00 H new ATOM 0 HB THR A 58 8.374 3.391 -2.954 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.932 4.419 -5.016 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.125 3.012 -5.054 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.079 2.952 -3.615 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.077 4.395 -4.657 1.00 0.00 H new ATOM 852 N CYS A 59 6.993 7.363 -2.909 1.00 0.00 N ATOM 853 CA CYS A 59 6.244 8.525 -3.387 1.00 0.00 C ATOM 854 C CYS A 59 5.381 8.172 -4.598 1.00 0.00 C ATOM 855 O CYS A 59 5.880 7.678 -5.610 1.00 0.00 O ATOM 856 CB CYS A 59 7.196 9.670 -3.734 1.00 0.00 C ATOM 857 SG CYS A 59 8.317 9.316 -5.125 1.00 0.00 S ATOM 0 H CYS A 59 7.976 7.547 -2.711 1.00 0.00 H new ATOM 0 HA CYS A 59 5.582 8.846 -2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.608 10.556 -3.973 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.792 9.911 -2.854 1.00 0.00 H new ATOM 862 N CYS A 60 4.082 8.426 -4.476 1.00 0.00 N ATOM 863 CA CYS A 60 3.133 8.137 -5.545 1.00 0.00 C ATOM 864 C CYS A 60 2.237 9.347 -5.804 1.00 0.00 C ATOM 865 O CYS A 60 1.021 9.215 -5.942 1.00 0.00 O ATOM 866 CB CYS A 60 2.284 6.916 -5.173 1.00 0.00 C ATOM 867 SG CYS A 60 2.224 5.622 -6.456 1.00 0.00 S ATOM 0 H CYS A 60 3.661 8.834 -3.642 1.00 0.00 H new ATOM 0 HA CYS A 60 3.687 7.918 -6.458 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.677 6.481 -4.254 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.268 7.247 -4.960 1.00 0.00 H new ATOM 872 N SER A 61 2.847 10.527 -5.856 1.00 0.00 N ATOM 873 CA SER A 61 2.107 11.764 -6.084 1.00 0.00 C ATOM 874 C SER A 61 1.806 11.966 -7.565 1.00 0.00 C ATOM 875 O SER A 61 2.687 11.832 -8.413 1.00 0.00 O ATOM 876 CB SER A 61 2.897 12.958 -5.544 1.00 0.00 C ATOM 877 OG SER A 61 3.841 13.420 -6.495 1.00 0.00 O ATOM 0 H SER A 61 3.853 10.653 -5.743 1.00 0.00 H new ATOM 0 HA SER A 61 1.158 11.689 -5.553 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.211 13.765 -5.287 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.411 12.672 -4.626 1.00 0.00 H new ATOM 0 HG SER A 61 4.331 14.184 -6.125 1.00 0.00 H new ATOM 883 N THR A 62 0.550 12.294 -7.864 1.00 0.00 N ATOM 884 CA THR A 62 0.111 12.524 -9.238 1.00 0.00 C ATOM 885 C THR A 62 -1.388 12.814 -9.270 1.00 0.00 C ATOM 886 O THR A 62 -1.809 13.956 -9.458 1.00 0.00 O ATOM 887 CB THR A 62 0.443 11.308 -10.122 1.00 0.00 C ATOM 888 OG1 THR A 62 1.754 11.414 -10.650 1.00 0.00 O ATOM 889 CG2 THR A 62 -0.498 11.122 -11.297 1.00 0.00 C ATOM 0 H THR A 62 -0.186 12.407 -7.167 1.00 0.00 H new ATOM 0 HA THR A 62 0.643 13.390 -9.633 1.00 0.00 H new ATOM 0 HB THR A 62 0.340 10.449 -9.459 1.00 0.00 H new ATOM 0 HG1 THR A 62 2.407 11.213 -9.947 1.00 0.00 H new ATOM 0 HG21 THR A 62 -0.196 10.245 -11.869 1.00 0.00 H new ATOM 0 HG22 THR A 62 -1.515 10.984 -10.930 1.00 0.00 H new ATOM 0 HG23 THR A 62 -0.460 12.004 -11.937 1.00 0.00 H new ATOM 897 N ASP A 63 -2.187 11.767 -9.082 1.00 0.00 N ATOM 898 CA ASP A 63 -3.641 11.892 -9.083 1.00 0.00 C ATOM 899 C ASP A 63 -4.296 10.536 -8.845 1.00 0.00 C ATOM 900 O ASP A 63 -5.310 10.436 -8.155 1.00 0.00 O ATOM 901 CB ASP A 63 -4.128 12.479 -10.410 1.00 0.00 C ATOM 902 CG ASP A 63 -5.629 12.707 -10.429 1.00 0.00 C ATOM 903 OD1 ASP A 63 -6.302 12.318 -9.451 1.00 0.00 O ATOM 904 OD2 ASP A 63 -6.130 13.275 -11.421 1.00 0.00 O ATOM 0 H ASP A 63 -1.849 10.817 -8.926 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.924 12.566 -8.274 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.618 13.424 -10.594 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.856 11.806 -11.223 1.00 0.00 H new ATOM 909 N LYS A 64 -3.704 9.494 -9.419 1.00 0.00 N ATOM 910 CA LYS A 64 -4.222 8.139 -9.271 1.00 0.00 C ATOM 911 C LYS A 64 -3.106 7.178 -8.876 1.00 0.00 C ATOM 912 O LYS A 64 -2.575 6.451 -9.715 1.00 0.00 O ATOM 913 CB LYS A 64 -4.874 7.672 -10.574 1.00 0.00 C ATOM 914 CG LYS A 64 -5.797 8.706 -11.198 1.00 0.00 C ATOM 915 CD LYS A 64 -6.858 8.053 -12.071 1.00 0.00 C ATOM 916 CE LYS A 64 -8.243 8.172 -11.454 1.00 0.00 C ATOM 917 NZ LYS A 64 -9.011 6.901 -11.561 1.00 0.00 N ATOM 0 H LYS A 64 -2.863 9.562 -9.992 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.974 8.146 -8.482 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -4.093 7.416 -11.290 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -5.441 6.761 -10.381 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -6.279 9.287 -10.411 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.211 9.404 -11.796 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.857 8.520 -13.056 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.613 7.001 -12.216 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -8.150 8.452 -10.405 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.794 8.971 -11.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.949 7.025 -11.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -9.123 6.646 -12.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -8.499 6.143 -11.066 1.00 0.00 H new ATOM 931 N CYS A 65 -2.749 7.186 -7.596 1.00 0.00 N ATOM 932 CA CYS A 65 -1.689 6.316 -7.096 1.00 0.00 C ATOM 933 C CYS A 65 -2.053 5.691 -5.747 1.00 0.00 C ATOM 934 O CYS A 65 -1.223 5.033 -5.121 1.00 0.00 O ATOM 935 CB CYS A 65 -0.385 7.106 -6.967 1.00 0.00 C ATOM 936 SG CYS A 65 1.017 6.399 -7.893 1.00 0.00 S ATOM 0 H CYS A 65 -3.176 7.783 -6.888 1.00 0.00 H new ATOM 0 HA CYS A 65 -1.560 5.505 -7.813 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -0.556 8.125 -7.313 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -0.114 7.168 -5.913 1.00 0.00 H new ATOM 941 N ASN A 66 -3.293 5.895 -5.299 1.00 0.00 N ATOM 942 CA ASN A 66 -3.742 5.342 -4.022 1.00 0.00 C ATOM 943 C ASN A 66 -3.586 3.823 -4.007 1.00 0.00 C ATOM 944 O ASN A 66 -3.375 3.206 -5.052 1.00 0.00 O ATOM 945 CB ASN A 66 -5.204 5.718 -3.750 1.00 0.00 C ATOM 946 CG ASN A 66 -6.084 5.684 -4.991 1.00 0.00 C ATOM 947 OD1 ASN A 66 -7.092 6.385 -5.062 1.00 0.00 O ATOM 948 ND2 ASN A 66 -5.718 4.865 -5.973 1.00 0.00 N ATOM 0 H ASN A 66 -3.999 6.435 -5.798 1.00 0.00 H new ATOM 0 HA ASN A 66 -3.119 5.768 -3.236 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -5.613 5.035 -3.006 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -5.239 6.718 -3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -6.280 4.803 -6.822 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -4.875 4.299 -5.877 1.00 0.00 H new ATOM 955 N PRO A 67 -3.692 3.191 -2.823 1.00 0.00 N ATOM 956 CA PRO A 67 -3.566 1.737 -2.695 1.00 0.00 C ATOM 957 C PRO A 67 -4.348 0.994 -3.775 1.00 0.00 C ATOM 958 O PRO A 67 -5.221 1.571 -4.426 1.00 0.00 O ATOM 959 CB PRO A 67 -4.154 1.462 -1.313 1.00 0.00 C ATOM 960 CG PRO A 67 -3.865 2.700 -0.536 1.00 0.00 C ATOM 961 CD PRO A 67 -3.947 3.839 -1.519 1.00 0.00 C ATOM 0 HA PRO A 67 -2.537 1.396 -2.810 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -5.225 1.268 -1.368 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.695 0.587 -0.852 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.585 2.830 0.272 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -2.877 2.651 -0.078 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -4.925 4.320 -1.495 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.207 4.610 -1.303 1.00 0.00 H new ATOM 969 N HIS A 68 -4.029 -0.279 -3.966 1.00 0.00 N ATOM 970 CA HIS A 68 -4.701 -1.088 -4.975 1.00 0.00 C ATOM 971 C HIS A 68 -4.216 -2.537 -4.930 1.00 0.00 C ATOM 972 O HIS A 68 -3.622 -3.035 -5.887 1.00 0.00 O ATOM 973 CB HIS A 68 -4.469 -0.493 -6.367 1.00 0.00 C ATOM 974 CG HIS A 68 -5.724 -0.336 -7.169 1.00 0.00 C ATOM 975 ND1 HIS A 68 -5.744 0.201 -8.438 1.00 0.00 N ATOM 976 CD2 HIS A 68 -7.008 -0.650 -6.876 1.00 0.00 C ATOM 977 CE1 HIS A 68 -6.985 0.213 -8.891 1.00 0.00 C ATOM 978 NE2 HIS A 68 -7.770 -0.298 -7.962 1.00 0.00 N ATOM 0 H HIS A 68 -3.311 -0.773 -3.437 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.770 -1.083 -4.760 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -3.991 0.481 -6.262 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -3.775 -1.131 -6.915 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.366 -1.094 -5.959 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -7.302 0.579 -9.856 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.781 -0.413 -8.038 1.00 0.00 H new ATOM 987 N PRO A 69 -4.472 -3.239 -3.813 1.00 0.00 N ATOM 988 CA PRO A 69 -4.068 -4.639 -3.650 1.00 0.00 C ATOM 989 C PRO A 69 -4.484 -5.490 -4.845 1.00 0.00 C ATOM 990 O PRO A 69 -5.639 -5.446 -5.270 1.00 0.00 O ATOM 991 CB PRO A 69 -4.820 -5.077 -2.392 1.00 0.00 C ATOM 992 CG PRO A 69 -5.021 -3.821 -1.614 1.00 0.00 C ATOM 993 CD PRO A 69 -5.184 -2.723 -2.629 1.00 0.00 C ATOM 0 HA PRO A 69 -2.987 -4.754 -3.575 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -5.772 -5.544 -2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -4.246 -5.808 -1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -5.901 -3.895 -0.975 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -4.169 -3.626 -0.962 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -6.235 -2.529 -2.845 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -4.753 -1.785 -2.279 1.00 0.00 H new ATOM 1001 N LYS A 70 -3.545 -6.253 -5.399 1.00 0.00 N ATOM 1002 CA LYS A 70 -3.846 -7.086 -6.554 1.00 0.00 C ATOM 1003 C LYS A 70 -4.760 -8.253 -6.182 1.00 0.00 C ATOM 1004 O LYS A 70 -5.750 -8.497 -6.871 1.00 0.00 O ATOM 1005 CB LYS A 70 -2.561 -7.591 -7.220 1.00 0.00 C ATOM 1006 CG LYS A 70 -1.716 -8.511 -6.351 1.00 0.00 C ATOM 1007 CD LYS A 70 -1.598 -9.900 -6.958 1.00 0.00 C ATOM 1008 CE LYS A 70 -0.969 -9.846 -8.339 1.00 0.00 C ATOM 1009 NZ LYS A 70 -0.563 -11.196 -8.821 1.00 0.00 N ATOM 0 H LYS A 70 -2.581 -6.310 -5.070 1.00 0.00 H new ATOM 0 HA LYS A 70 -4.380 -6.464 -7.273 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -2.826 -8.120 -8.136 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -1.957 -6.732 -7.511 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -0.722 -8.082 -6.225 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -2.160 -8.584 -5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -0.997 -10.534 -6.307 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -2.586 -10.356 -7.023 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.677 -9.408 -9.043 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -0.097 -9.192 -8.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -0.138 -11.114 -9.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 0.132 -11.605 -8.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -1.399 -11.813 -8.869 1.00 0.00 H new ATOM 1023 N GLN A 71 -4.434 -8.960 -5.090 1.00 0.00 N ATOM 1024 CA GLN A 71 -5.233 -10.103 -4.621 1.00 0.00 C ATOM 1025 C GLN A 71 -6.128 -10.673 -5.725 1.00 0.00 C ATOM 1026 O GLN A 71 -7.341 -10.800 -5.553 1.00 0.00 O ATOM 1027 CB GLN A 71 -6.084 -9.689 -3.416 1.00 0.00 C ATOM 1028 CG GLN A 71 -6.943 -10.813 -2.857 1.00 0.00 C ATOM 1029 CD GLN A 71 -8.423 -10.478 -2.868 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -8.820 -9.353 -2.567 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -9.249 -11.459 -3.217 1.00 0.00 N ATOM 0 H GLN A 71 -3.618 -8.759 -4.512 1.00 0.00 H new ATOM 0 HA GLN A 71 -4.538 -10.889 -4.326 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -5.427 -9.320 -2.628 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -6.730 -8.860 -3.706 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -6.775 -11.718 -3.441 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -6.631 -11.030 -1.835 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -8.877 -12.377 -3.459 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -10.255 -11.294 -3.243 1.00 0.00 H new ATOM 1301 N CYS B 192 -7.378 -3.863 4.056 1.00 0.00 N ATOM 1302 CA CYS B 192 -8.093 -3.591 5.300 1.00 0.00 C ATOM 1303 C CYS B 192 -9.441 -2.984 5.051 1.00 0.00 C ATOM 1304 O CYS B 192 -9.743 -2.474 3.971 1.00 0.00 O ATOM 1305 CB CYS B 192 -7.300 -2.607 6.188 1.00 0.00 C ATOM 1306 SG CYS B 192 -8.284 -1.548 7.350 1.00 0.00 S ATOM 0 HA CYS B 192 -8.210 -4.553 5.798 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -6.584 -3.182 6.776 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -6.723 -1.951 5.536 1.00 0.00 H new ATOM 1311 N CYS B 193 -10.185 -2.935 6.133 1.00 0.00 N ATOM 1312 CA CYS B 193 -11.465 -2.269 6.172 1.00 0.00 C ATOM 1313 C CYS B 193 -12.258 -2.413 4.869 1.00 0.00 C ATOM 1314 O CYS B 193 -12.103 -1.611 3.951 1.00 0.00 O ATOM 1315 CB CYS B 193 -11.177 -0.791 6.474 1.00 0.00 C ATOM 1316 SG CYS B 193 -9.420 -0.286 6.196 1.00 0.00 S ATOM 0 H CYS B 193 -9.915 -3.361 7.019 1.00 0.00 H new ATOM 0 HA CYS B 193 -12.091 -2.727 6.938 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -11.823 -0.172 5.851 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -11.442 -0.586 7.511 1.00 0.00 H new ATOM 1321 N PRO B 194 -13.127 -3.435 4.778 1.00 0.00 N ATOM 1322 CA PRO B 194 -13.950 -3.670 3.584 1.00 0.00 C ATOM 1323 C PRO B 194 -14.852 -2.479 3.266 1.00 0.00 C ATOM 1324 O PRO B 194 -15.343 -1.805 4.169 1.00 0.00 O ATOM 1325 CB PRO B 194 -14.797 -4.893 3.961 1.00 0.00 C ATOM 1326 CG PRO B 194 -14.059 -5.547 5.078 1.00 0.00 C ATOM 1327 CD PRO B 194 -13.379 -4.437 5.827 1.00 0.00 C ATOM 0 HA PRO B 194 -13.340 -3.820 2.693 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -15.800 -4.598 4.270 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -14.911 -5.570 3.114 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -14.740 -6.096 5.728 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -13.332 -6.265 4.698 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -14.011 -4.040 6.621 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -12.454 -4.773 6.294 1.00 0.00 H new ATOM 1335 N ASP B 195 -15.068 -2.225 1.976 1.00 0.00 N ATOM 1336 CA ASP B 195 -15.913 -1.113 1.550 1.00 0.00 C ATOM 1337 C ASP B 195 -16.936 -1.555 0.505 1.00 0.00 C ATOM 1338 O ASP B 195 -17.582 -0.723 -0.132 1.00 0.00 O ATOM 1339 CB ASP B 195 -15.055 0.019 0.986 1.00 0.00 C ATOM 1340 CG ASP B 195 -14.403 0.848 2.076 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -14.692 0.601 3.266 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -13.603 1.745 1.739 1.00 0.00 O ATOM 0 H ASP B 195 -14.671 -2.772 1.212 1.00 0.00 H new ATOM 0 HA ASP B 195 -16.454 -0.756 2.426 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -14.283 -0.401 0.341 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -15.674 0.665 0.363 1.00 0.00 H new ATOM 1347 N THR B 196 -17.083 -2.865 0.330 1.00 0.00 N ATOM 1348 CA THR B 196 -18.031 -3.402 -0.637 1.00 0.00 C ATOM 1349 C THR B 196 -19.050 -4.332 0.014 1.00 0.00 C ATOM 1350 O THR B 196 -19.513 -5.280 -0.620 1.00 0.00 O ATOM 1351 CB THR B 196 -17.292 -4.140 -1.752 1.00 0.00 C ATOM 1352 OG1 THR B 196 -15.970 -3.649 -1.890 1.00 0.00 O ATOM 1353 CG2 THR B 196 -17.968 -4.021 -3.101 1.00 0.00 C ATOM 0 H THR B 196 -16.558 -3.572 0.845 1.00 0.00 H new ATOM 0 HA THR B 196 -18.576 -2.557 -1.058 1.00 0.00 H new ATOM 0 HB THR B 196 -17.295 -5.188 -1.453 1.00 0.00 H new ATOM 0 HG1 THR B 196 -15.514 -4.136 -2.608 1.00 0.00 H new ATOM 0 HG21 THR B 196 -17.391 -4.568 -3.847 1.00 0.00 H new ATOM 0 HG22 THR B 196 -18.973 -4.438 -3.042 1.00 0.00 H new ATOM 0 HG23 THR B 196 -18.027 -2.971 -3.387 1.00 0.00 H new ATOM 1361 N PRO B 197 -19.480 -4.044 1.261 1.00 0.00 N ATOM 1362 CA PRO B 197 -20.514 -4.841 1.916 1.00 0.00 C ATOM 1363 C PRO B 197 -21.869 -4.499 1.300 1.00 0.00 C ATOM 1364 O PRO B 197 -22.928 -4.787 1.858 1.00 0.00 O ATOM 1365 CB PRO B 197 -20.444 -4.382 3.369 1.00 0.00 C ATOM 1366 CG PRO B 197 -19.983 -2.967 3.287 1.00 0.00 C ATOM 1367 CD PRO B 197 -19.066 -2.894 2.091 1.00 0.00 C ATOM 0 HA PRO B 197 -20.380 -5.918 1.815 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -21.416 -4.456 3.857 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -19.750 -4.993 3.946 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -20.828 -2.288 3.172 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -19.460 -2.674 4.197 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -19.181 -1.952 1.555 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -18.019 -2.968 2.384 1.00 0.00 H new ATOM 1375 N TYR B 198 -21.789 -3.849 0.139 1.00 0.00 N ATOM 1376 CA TYR B 198 -22.933 -3.397 -0.619 1.00 0.00 C ATOM 1377 C TYR B 198 -23.557 -4.541 -1.414 1.00 0.00 C ATOM 1378 O TYR B 198 -22.797 -5.389 -1.926 1.00 0.00 O ATOM 1379 CB TYR B 198 -22.452 -2.292 -1.565 1.00 0.00 C ATOM 1380 CG TYR B 198 -23.572 -1.511 -2.216 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -24.403 -2.103 -3.156 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -23.795 -0.179 -1.888 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -25.427 -1.392 -3.753 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -24.818 0.539 -2.479 1.00 0.00 C ATOM 1385 CZ TYR B 198 -25.629 -0.071 -3.411 1.00 0.00 C ATOM 1386 OH TYR B 198 -26.647 0.639 -4.004 1.00 0.00 O ATOM 0 H TYR B 198 -20.899 -3.621 -0.303 1.00 0.00 H new ATOM 0 HA TYR B 198 -23.701 -3.021 0.057 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -21.817 -1.602 -1.009 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -21.833 -2.738 -2.344 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -24.247 -3.137 -3.426 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -23.159 0.303 -1.160 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -26.065 -1.868 -4.483 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -24.981 1.573 -2.212 1.00 0.00 H new ATOM 0 HH TYR B 198 -26.655 1.554 -3.653 1.00 0.00 H new