USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 398 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 30 GLN : amide:sc= 0.55! K(o=2.8!,f=0.73) USER MOD Set 1.2: A 32 TYR OH : rot 90:sc= 1.13 USER MOD Set 1.3: A 40 LYS NZ :NH3+ -145:sc= 1.11 (180deg=0.938) USER MOD Set 2.1: A 13 THR OG1 : rot -69:sc= 1.32 USER MOD Set 2.2: A 14 LYS NZ :NH3+ -163:sc= 1.96 (180deg=0.449) USER MOD Single : A 1 GLN : amide:sc= -0.111 X(o=-0.11,f=-0.54) USER MOD Single : A 1 GLN N :NH3+ -155:sc= 1.39! (180deg=0.112!) USER MOD Single : A 4 GLN : amide:sc= -1.51! C(o=-1.5!,f=-4.1!) USER MOD Single : A 11 GLN : amide:sc= -4.09! C(o=-4.1!,f=-10!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 150:sc= -1.02 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.8 K(o=-1.8,f=-0.0069) USER MOD Single : A 24 HIS : no HE2:sc= -0.791 K(o=-0.79,f=-2.4!) USER MOD Single : A 27 SER OG : rot -170:sc= -0.0171 USER MOD Single : A 31 THR OG1 : rot -16:sc= 0.589 USER MOD Single : A 34 ASN : amide:sc= 0.551 K(o=0.55,f=-7.2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -123:sc= 0.0436 (180deg=-2.27!) USER MOD Single : A 45 SER OG : rot -160:sc= -0.329 USER MOD Single : A 48 LYS NZ :NH3+ 168:sc= -3.24! (180deg=-3.72!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 148:sc= 0.969 (180deg=0.459) USER MOD Single : A 53 HIS : no HE2:sc= 1.1 K(o=1.1,f=-3.7!) USER MOD Single : A 56 LYS NZ :NH3+ 159:sc= 0.635 (180deg=-0.789!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 2.762 9.067 11.288 1.00 0.00 N ATOM 2 CA GLN A 1 2.819 10.390 10.671 1.00 0.00 C ATOM 3 C GLN A 1 1.484 10.719 10.031 1.00 0.00 C ATOM 4 O GLN A 1 0.885 11.744 10.343 1.00 0.00 O ATOM 5 CB GLN A 1 3.944 10.464 9.623 1.00 0.00 C ATOM 6 CG GLN A 1 5.314 10.113 10.174 1.00 0.00 C ATOM 7 CD GLN A 1 5.695 10.987 11.345 1.00 0.00 C ATOM 8 OE1 GLN A 1 5.393 10.668 12.481 1.00 0.00 O ATOM 9 NE2 GLN A 1 6.355 12.083 11.080 1.00 0.00 N ATOM 0 H1 GLN A 1 3.465 9.010 12.053 1.00 0.00 H new ATOM 0 H2 GLN A 1 1.812 8.907 11.679 1.00 0.00 H new ATOM 0 H3 GLN A 1 2.969 8.341 10.573 1.00 0.00 H new ATOM 0 HA GLN A 1 3.034 11.122 11.449 1.00 0.00 H new ATOM 0 HB2 GLN A 1 3.708 9.788 8.801 1.00 0.00 H new ATOM 0 HB3 GLN A 1 3.976 11.471 9.208 1.00 0.00 H new ATOM 0 HG2 GLN A 1 5.323 9.068 10.484 1.00 0.00 H new ATOM 0 HG3 GLN A 1 6.059 10.218 9.386 1.00 0.00 H new ATOM 0 HE21 GLN A 1 6.590 12.316 10.115 1.00 0.00 H new ATOM 0 HE22 GLN A 1 6.635 12.705 11.838 1.00 0.00 H new ATOM 18 N GLY A 2 1.008 9.854 9.158 1.00 0.00 N ATOM 19 CA GLY A 2 -0.276 10.078 8.553 1.00 0.00 C ATOM 20 C GLY A 2 -0.214 10.246 7.061 1.00 0.00 C ATOM 21 O GLY A 2 0.709 10.878 6.536 1.00 0.00 O ATOM 0 H GLY A 2 1.487 9.004 8.859 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.931 9.240 8.789 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.726 10.968 8.993 1.00 0.00 H new ATOM 25 N GLY A 3 -1.189 9.684 6.389 1.00 0.00 N ATOM 26 CA GLY A 3 -1.273 9.750 4.947 1.00 0.00 C ATOM 27 C GLY A 3 -1.130 8.369 4.395 1.00 0.00 C ATOM 28 O GLY A 3 -2.080 7.782 3.883 1.00 0.00 O ATOM 0 H GLY A 3 -1.950 9.166 6.827 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.227 10.181 4.643 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.490 10.398 4.552 1.00 0.00 H new ATOM 32 N GLN A 4 0.062 7.856 4.513 1.00 0.00 N ATOM 33 CA GLN A 4 0.372 6.496 4.212 1.00 0.00 C ATOM 34 C GLN A 4 -0.191 5.577 5.290 1.00 0.00 C ATOM 35 O GLN A 4 -0.820 6.025 6.248 1.00 0.00 O ATOM 36 CB GLN A 4 1.900 6.312 4.063 1.00 0.00 C ATOM 37 CG GLN A 4 2.753 6.757 5.265 1.00 0.00 C ATOM 38 CD GLN A 4 2.890 8.268 5.364 1.00 0.00 C ATOM 39 OE1 GLN A 4 2.876 8.960 4.364 1.00 0.00 O ATOM 40 NE2 GLN A 4 2.978 8.783 6.543 1.00 0.00 N ATOM 0 H GLN A 4 0.867 8.394 4.832 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.092 6.229 3.263 1.00 0.00 H new ATOM 0 HB2 GLN A 4 2.102 5.259 3.869 1.00 0.00 H new ATOM 0 HB3 GLN A 4 2.229 6.866 3.184 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.305 6.377 6.183 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.745 6.311 5.186 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.988 8.178 7.364 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.038 9.795 6.654 1.00 0.00 H new ATOM 49 N VAL A 5 0.099 4.303 5.159 1.00 0.00 N ATOM 50 CA VAL A 5 -0.415 3.255 6.061 1.00 0.00 C ATOM 51 C VAL A 5 0.241 3.347 7.462 1.00 0.00 C ATOM 52 O VAL A 5 0.002 2.511 8.346 1.00 0.00 O ATOM 53 CB VAL A 5 -0.075 1.859 5.488 1.00 0.00 C ATOM 54 CG1 VAL A 5 1.378 1.506 5.802 1.00 0.00 C ATOM 55 CG2 VAL A 5 -1.041 0.794 5.984 1.00 0.00 C ATOM 0 H VAL A 5 0.704 3.944 4.420 1.00 0.00 H new ATOM 0 HA VAL A 5 -1.492 3.399 6.146 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.190 1.894 4.405 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.609 0.522 5.395 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.038 2.248 5.353 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.525 1.496 6.882 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.768 -0.172 5.559 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.994 0.738 7.072 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.055 1.051 5.678 1.00 0.00 H new ATOM 65 N ASP A 6 1.043 4.338 7.657 1.00 0.00 N ATOM 66 CA ASP A 6 1.816 4.408 8.837 1.00 0.00 C ATOM 67 C ASP A 6 0.969 4.761 10.041 1.00 0.00 C ATOM 68 O ASP A 6 0.381 5.820 10.148 1.00 0.00 O ATOM 69 CB ASP A 6 3.085 5.293 8.688 1.00 0.00 C ATOM 70 CG ASP A 6 3.049 6.593 9.456 1.00 0.00 C ATOM 71 OD1 ASP A 6 3.442 6.609 10.621 1.00 0.00 O ATOM 72 OD2 ASP A 6 2.619 7.630 8.906 1.00 0.00 O ATOM 0 H ASP A 6 1.177 5.112 7.007 1.00 0.00 H new ATOM 0 HA ASP A 6 2.203 3.405 9.018 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.951 4.718 9.016 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.232 5.516 7.631 1.00 0.00 H new ATOM 77 N CYS A 7 0.749 3.764 10.814 1.00 0.00 N ATOM 78 CA CYS A 7 0.197 3.920 12.170 1.00 0.00 C ATOM 79 C CYS A 7 1.254 4.382 13.164 1.00 0.00 C ATOM 80 O CYS A 7 0.990 4.500 14.366 1.00 0.00 O ATOM 81 CB CYS A 7 -0.417 2.625 12.628 1.00 0.00 C ATOM 82 SG CYS A 7 -1.282 2.686 14.233 1.00 0.00 S ATOM 0 H CYS A 7 0.937 2.796 10.552 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.572 4.691 12.128 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.123 2.290 11.868 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.369 1.872 12.688 1.00 0.00 H new ATOM 87 N GLY A 8 2.434 4.689 12.685 1.00 0.00 N ATOM 88 CA GLY A 8 3.503 5.017 13.566 1.00 0.00 C ATOM 89 C GLY A 8 4.099 3.762 14.108 1.00 0.00 C ATOM 90 O GLY A 8 5.214 3.398 13.768 1.00 0.00 O ATOM 0 H GLY A 8 2.668 4.716 11.693 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.261 5.594 13.037 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.139 5.642 14.382 1.00 0.00 H new ATOM 94 N GLU A 9 3.326 3.074 14.917 1.00 0.00 N ATOM 95 CA GLU A 9 3.745 1.853 15.465 1.00 0.00 C ATOM 96 C GLU A 9 3.261 0.671 14.632 1.00 0.00 C ATOM 97 O GLU A 9 3.926 -0.344 14.590 1.00 0.00 O ATOM 98 CB GLU A 9 3.367 1.775 16.904 1.00 0.00 C ATOM 99 CG GLU A 9 4.148 2.732 17.801 1.00 0.00 C ATOM 100 CD GLU A 9 3.974 2.407 19.259 1.00 0.00 C ATOM 101 OE1 GLU A 9 2.999 2.848 19.882 1.00 0.00 O ATOM 102 OE2 GLU A 9 4.774 1.629 19.805 1.00 0.00 O ATOM 0 H GLU A 9 2.391 3.366 15.200 1.00 0.00 H new ATOM 0 HA GLU A 9 4.833 1.799 15.429 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.302 1.988 17.002 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.522 0.755 17.256 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.206 2.688 17.544 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.817 3.754 17.615 1.00 0.00 H new ATOM 109 N PHE A 10 2.083 0.825 13.961 1.00 0.00 N ATOM 110 CA PHE A 10 1.625 -0.132 12.957 1.00 0.00 C ATOM 111 C PHE A 10 1.361 -1.518 13.463 1.00 0.00 C ATOM 112 O PHE A 10 2.211 -2.387 13.482 1.00 0.00 O ATOM 113 CB PHE A 10 2.572 -0.098 11.795 1.00 0.00 C ATOM 114 CG PHE A 10 2.202 -0.899 10.574 1.00 0.00 C ATOM 115 CD1 PHE A 10 1.408 -0.347 9.590 1.00 0.00 C ATOM 116 CD2 PHE A 10 2.677 -2.192 10.398 1.00 0.00 C ATOM 117 CE1 PHE A 10 1.088 -1.065 8.461 1.00 0.00 C ATOM 118 CE2 PHE A 10 2.362 -2.913 9.270 1.00 0.00 C ATOM 119 CZ PHE A 10 1.567 -2.349 8.300 1.00 0.00 C ATOM 0 H PHE A 10 1.447 1.608 14.110 1.00 0.00 H new ATOM 0 HA PHE A 10 0.634 0.186 12.635 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.695 0.942 11.491 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.545 -0.445 12.143 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.034 0.659 9.707 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.302 -2.638 11.157 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.461 -0.623 7.700 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.737 -3.918 9.147 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.318 -2.911 7.412 1.00 0.00 H new ATOM 129 N GLN A 11 0.192 -1.648 13.969 1.00 0.00 N ATOM 130 CA GLN A 11 -0.389 -2.948 14.256 1.00 0.00 C ATOM 131 C GLN A 11 -0.387 -3.841 13.052 1.00 0.00 C ATOM 132 O GLN A 11 0.248 -4.879 12.993 1.00 0.00 O ATOM 133 CB GLN A 11 -1.827 -2.772 14.665 1.00 0.00 C ATOM 134 CG GLN A 11 -2.006 -2.490 16.083 1.00 0.00 C ATOM 135 CD GLN A 11 -1.708 -3.706 16.973 1.00 0.00 C ATOM 136 OE1 GLN A 11 -1.280 -3.567 18.093 1.00 0.00 O ATOM 137 NE2 GLN A 11 -1.960 -4.900 16.478 1.00 0.00 N ATOM 0 H GLN A 11 -0.412 -0.861 14.206 1.00 0.00 H new ATOM 0 HA GLN A 11 0.211 -3.399 15.046 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.263 -1.959 14.085 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.380 -3.676 14.412 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.353 -1.666 16.370 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.030 -2.160 16.257 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.321 -4.993 15.529 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.794 -5.732 17.044 1.00 0.00 H new ATOM 146 N ASP A 12 -1.145 -3.408 12.150 1.00 0.00 N ATOM 147 CA ASP A 12 -1.446 -4.049 10.958 1.00 0.00 C ATOM 148 C ASP A 12 -1.697 -2.972 9.925 1.00 0.00 C ATOM 149 O ASP A 12 -1.805 -1.803 10.251 1.00 0.00 O ATOM 150 CB ASP A 12 -2.726 -4.842 11.201 1.00 0.00 C ATOM 151 CG ASP A 12 -3.302 -5.568 9.966 1.00 0.00 C ATOM 152 OD1 ASP A 12 -2.534 -5.945 9.048 1.00 0.00 O ATOM 153 OD2 ASP A 12 -4.519 -5.711 9.861 1.00 0.00 O ATOM 0 H ASP A 12 -1.617 -2.508 12.235 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.649 -4.710 10.618 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.533 -5.581 11.978 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.485 -4.163 11.589 1.00 0.00 H new ATOM 158 N THR A 13 -1.854 -3.407 8.756 1.00 0.00 N ATOM 159 CA THR A 13 -2.078 -2.660 7.561 1.00 0.00 C ATOM 160 C THR A 13 -3.419 -1.899 7.546 1.00 0.00 C ATOM 161 O THR A 13 -3.619 -1.013 6.734 1.00 0.00 O ATOM 162 CB THR A 13 -2.050 -3.642 6.382 1.00 0.00 C ATOM 163 OG1 THR A 13 -2.830 -4.837 6.697 1.00 0.00 O ATOM 164 CG2 THR A 13 -0.634 -4.027 5.993 1.00 0.00 C ATOM 0 H THR A 13 -1.830 -4.409 8.568 1.00 0.00 H new ATOM 0 HA THR A 13 -1.295 -1.905 7.494 1.00 0.00 H new ATOM 0 HB THR A 13 -2.497 -3.135 5.527 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.373 -5.351 7.395 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.663 -4.723 5.155 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.081 -3.134 5.704 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.140 -4.501 6.841 1.00 0.00 H new ATOM 172 N LYS A 14 -4.344 -2.263 8.424 1.00 0.00 N ATOM 173 CA LYS A 14 -5.635 -1.613 8.457 1.00 0.00 C ATOM 174 C LYS A 14 -5.528 -0.422 9.377 1.00 0.00 C ATOM 175 O LYS A 14 -6.356 0.500 9.381 1.00 0.00 O ATOM 176 CB LYS A 14 -6.644 -2.563 9.064 1.00 0.00 C ATOM 177 CG LYS A 14 -6.585 -4.004 8.599 1.00 0.00 C ATOM 178 CD LYS A 14 -6.626 -4.196 7.099 1.00 0.00 C ATOM 179 CE LYS A 14 -6.402 -5.671 6.770 1.00 0.00 C ATOM 180 NZ LYS A 14 -5.108 -6.179 7.325 1.00 0.00 N ATOM 0 H LYS A 14 -4.220 -3.001 9.117 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.937 -1.320 7.452 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.517 -2.549 10.146 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.642 -2.178 8.855 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.671 -4.456 8.983 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.420 -4.547 9.042 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.587 -3.866 6.705 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.860 -3.585 6.622 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.225 -6.261 7.172 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.411 -5.807 5.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.854 -7.070 6.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.360 -5.475 7.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.210 -6.345 8.347 1.00 0.00 H new ATOM 194 N VAL A 15 -4.499 -0.466 10.145 1.00 0.00 N ATOM 195 CA VAL A 15 -4.265 0.464 11.178 1.00 0.00 C ATOM 196 C VAL A 15 -3.197 1.446 10.706 1.00 0.00 C ATOM 197 O VAL A 15 -2.022 1.122 10.659 1.00 0.00 O ATOM 198 CB VAL A 15 -3.795 -0.276 12.463 1.00 0.00 C ATOM 199 CG1 VAL A 15 -3.914 0.605 13.689 1.00 0.00 C ATOM 200 CG2 VAL A 15 -4.545 -1.602 12.659 1.00 0.00 C ATOM 0 H VAL A 15 -3.774 -1.178 10.064 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.182 1.003 11.415 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.739 -0.512 12.328 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.577 0.054 14.567 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.297 1.494 13.559 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.954 0.902 13.824 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.190 -2.090 13.566 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.614 -1.406 12.747 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.365 -2.252 11.803 1.00 0.00 H new ATOM 210 N TYR A 16 -3.639 2.603 10.306 1.00 0.00 N ATOM 211 CA TYR A 16 -2.800 3.664 9.803 1.00 0.00 C ATOM 212 C TYR A 16 -3.296 4.957 10.441 1.00 0.00 C ATOM 213 O TYR A 16 -4.485 5.036 10.852 1.00 0.00 O ATOM 214 CB TYR A 16 -2.986 3.755 8.273 1.00 0.00 C ATOM 215 CG TYR A 16 -4.363 4.220 7.822 1.00 0.00 C ATOM 216 CD1 TYR A 16 -5.442 3.348 7.801 1.00 0.00 C ATOM 217 CD2 TYR A 16 -4.581 5.541 7.442 1.00 0.00 C ATOM 218 CE1 TYR A 16 -6.693 3.776 7.428 1.00 0.00 C ATOM 219 CE2 TYR A 16 -5.829 5.973 7.058 1.00 0.00 C ATOM 220 CZ TYR A 16 -6.882 5.087 7.057 1.00 0.00 C ATOM 221 OH TYR A 16 -8.135 5.518 6.714 1.00 0.00 O ATOM 0 H TYR A 16 -4.629 2.847 10.320 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.749 3.488 10.032 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.238 4.438 7.871 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.789 2.775 7.839 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.296 2.316 8.083 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.756 6.238 7.449 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.524 3.086 7.426 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.981 7.000 6.760 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.101 6.469 6.478 1.00 0.00 H new ATOM 231 N CYS A 17 -2.466 5.952 10.534 1.00 0.00 N ATOM 232 CA CYS A 17 -2.885 7.180 11.110 1.00 0.00 C ATOM 233 C CYS A 17 -3.009 8.291 10.088 1.00 0.00 C ATOM 234 O CYS A 17 -2.778 8.107 8.896 1.00 0.00 O ATOM 235 CB CYS A 17 -1.941 7.581 12.220 1.00 0.00 C ATOM 236 SG CYS A 17 -0.299 8.229 11.740 1.00 0.00 S ATOM 0 H CYS A 17 -1.497 5.931 10.217 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.882 7.021 11.522 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.437 8.339 12.826 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.786 6.712 12.860 1.00 0.00 H new ATOM 241 N THR A 18 -3.421 9.420 10.573 1.00 0.00 N ATOM 242 CA THR A 18 -3.526 10.620 9.818 1.00 0.00 C ATOM 243 C THR A 18 -2.957 11.726 10.630 1.00 0.00 C ATOM 244 O THR A 18 -2.754 11.588 11.859 1.00 0.00 O ATOM 245 CB THR A 18 -4.988 10.944 9.391 1.00 0.00 C ATOM 246 OG1 THR A 18 -5.066 12.190 8.716 1.00 0.00 O ATOM 247 CG2 THR A 18 -5.921 10.958 10.566 1.00 0.00 C ATOM 0 H THR A 18 -3.704 9.531 11.547 1.00 0.00 H new ATOM 0 HA THR A 18 -2.969 10.495 8.889 1.00 0.00 H new ATOM 0 HB THR A 18 -5.295 10.150 8.711 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.802 12.166 8.069 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.931 11.188 10.226 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.914 9.980 11.048 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.597 11.716 11.279 1.00 0.00 H new ATOM 255 N ARG A 19 -2.751 12.780 9.962 1.00 0.00 N ATOM 256 CA ARG A 19 -2.120 13.984 10.489 1.00 0.00 C ATOM 257 C ARG A 19 -3.237 14.859 10.928 1.00 0.00 C ATOM 258 O ARG A 19 -3.195 15.530 11.977 1.00 0.00 O ATOM 259 CB ARG A 19 -1.397 14.709 9.361 1.00 0.00 C ATOM 260 CG ARG A 19 -0.819 13.783 8.321 1.00 0.00 C ATOM 261 CD ARG A 19 -0.282 14.547 7.130 1.00 0.00 C ATOM 262 NE ARG A 19 -1.332 15.355 6.492 1.00 0.00 N ATOM 263 CZ ARG A 19 -1.181 16.160 5.443 1.00 0.00 C ATOM 264 NH1 ARG A 19 -0.017 16.210 4.778 1.00 0.00 N ATOM 265 NH2 ARG A 19 -2.204 16.900 5.058 1.00 0.00 N ATOM 0 H ARG A 19 -3.018 12.867 8.981 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.417 13.747 11.287 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.092 15.396 8.878 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.594 15.313 9.784 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.019 13.191 8.765 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.586 13.084 7.989 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.534 15.195 7.450 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.132 13.847 6.404 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.268 15.292 6.893 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.765 15.627 5.075 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.086 16.831 3.976 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.089 16.848 5.562 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.109 17.524 4.256 1.00 0.00 H new ATOM 279 N GLU A 20 -4.245 14.789 10.105 1.00 0.00 N ATOM 280 CA GLU A 20 -5.479 15.520 10.213 1.00 0.00 C ATOM 281 C GLU A 20 -6.114 15.262 11.551 1.00 0.00 C ATOM 282 O GLU A 20 -6.101 14.120 12.050 1.00 0.00 O ATOM 283 CB GLU A 20 -6.424 15.079 9.095 1.00 0.00 C ATOM 284 CG GLU A 20 -6.090 15.597 7.675 1.00 0.00 C ATOM 285 CD GLU A 20 -4.634 15.416 7.238 1.00 0.00 C ATOM 286 OE1 GLU A 20 -4.089 14.287 7.295 1.00 0.00 O ATOM 287 OE2 GLU A 20 -4.001 16.413 6.870 1.00 0.00 O ATOM 0 H GLU A 20 -4.226 14.180 9.287 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.278 16.587 10.121 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.438 13.989 9.068 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.432 15.405 9.350 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.733 15.085 6.959 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.338 16.657 7.625 1.00 0.00 H new ATOM 294 N SER A 21 -6.663 16.293 12.143 1.00 0.00 N ATOM 295 CA SER A 21 -7.221 16.171 13.444 1.00 0.00 C ATOM 296 C SER A 21 -8.499 15.373 13.459 1.00 0.00 C ATOM 297 O SER A 21 -9.566 15.816 13.055 1.00 0.00 O ATOM 298 CB SER A 21 -7.414 17.485 14.083 1.00 0.00 C ATOM 299 OG SER A 21 -6.222 18.255 14.003 1.00 0.00 O ATOM 0 H SER A 21 -6.730 17.225 11.734 1.00 0.00 H new ATOM 0 HA SER A 21 -6.491 15.614 14.031 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.231 18.017 13.596 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.698 17.351 15.127 1.00 0.00 H new ATOM 0 HG SER A 21 -6.366 19.125 14.430 1.00 0.00 H new ATOM 305 N ASN A 22 -8.312 14.183 13.817 1.00 0.00 N ATOM 306 CA ASN A 22 -9.346 13.195 14.023 1.00 0.00 C ATOM 307 C ASN A 22 -9.421 12.924 15.509 1.00 0.00 C ATOM 308 O ASN A 22 -8.615 12.144 16.036 1.00 0.00 O ATOM 309 CB ASN A 22 -9.044 11.876 13.273 1.00 0.00 C ATOM 310 CG ASN A 22 -9.223 11.912 11.750 1.00 0.00 C ATOM 311 OD1 ASN A 22 -9.490 10.885 11.136 1.00 0.00 O ATOM 312 ND2 ASN A 22 -9.089 13.061 11.138 1.00 0.00 N ATOM 0 H ASN A 22 -7.378 13.814 13.995 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.290 13.576 13.634 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.017 11.584 13.491 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.690 11.096 13.676 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.207 13.117 10.126 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.867 13.901 11.673 1.00 0.00 H new ATOM 319 N PRO A 23 -10.314 13.594 16.225 1.00 0.00 N ATOM 320 CA PRO A 23 -10.411 13.440 17.660 1.00 0.00 C ATOM 321 C PRO A 23 -11.082 12.120 18.058 1.00 0.00 C ATOM 322 O PRO A 23 -12.140 11.748 17.539 1.00 0.00 O ATOM 323 CB PRO A 23 -11.228 14.652 18.099 1.00 0.00 C ATOM 324 CG PRO A 23 -12.073 14.998 16.917 1.00 0.00 C ATOM 325 CD PRO A 23 -11.313 14.548 15.695 1.00 0.00 C ATOM 0 HA PRO A 23 -9.433 13.397 18.140 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.842 14.420 18.969 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.581 15.484 18.379 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -13.042 14.501 16.975 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.266 16.070 16.880 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.972 14.073 14.968 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -10.835 15.388 15.191 1.00 0.00 H new ATOM 333 N HIS A 24 -10.466 11.441 18.975 1.00 0.00 N ATOM 334 CA HIS A 24 -10.892 10.143 19.437 1.00 0.00 C ATOM 335 C HIS A 24 -10.665 10.079 20.883 1.00 0.00 C ATOM 336 O HIS A 24 -9.577 10.381 21.370 1.00 0.00 O ATOM 337 CB HIS A 24 -10.033 9.029 18.828 1.00 0.00 C ATOM 338 CG HIS A 24 -10.128 8.789 17.341 1.00 0.00 C ATOM 339 ND1 HIS A 24 -9.414 9.488 16.395 1.00 0.00 N ATOM 340 CD2 HIS A 24 -10.813 7.843 16.656 1.00 0.00 C ATOM 341 CE1 HIS A 24 -9.674 8.948 15.204 1.00 0.00 C ATOM 342 NE2 HIS A 24 -10.517 7.947 15.304 1.00 0.00 N ATOM 0 H HIS A 24 -9.625 11.780 19.442 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.937 10.009 19.158 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.991 9.244 19.065 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -10.289 8.097 19.333 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -8.795 10.279 16.573 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.485 7.120 17.094 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.245 9.291 14.274 1.00 0.00 H new ATOM 350 N CYS A 25 -11.661 9.731 21.552 1.00 0.00 N ATOM 351 CA CYS A 25 -11.563 9.408 22.913 1.00 0.00 C ATOM 352 C CYS A 25 -11.592 7.929 22.916 1.00 0.00 C ATOM 353 O CYS A 25 -12.608 7.343 22.592 1.00 0.00 O ATOM 354 CB CYS A 25 -12.731 9.949 23.732 1.00 0.00 C ATOM 355 SG CYS A 25 -12.510 9.680 25.533 1.00 0.00 S ATOM 0 H CYS A 25 -12.604 9.656 21.170 1.00 0.00 H new ATOM 0 HA CYS A 25 -10.670 9.841 23.364 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -12.843 11.016 23.538 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -13.653 9.467 23.406 1.00 0.00 H new ATOM 360 N GLY A 26 -10.483 7.319 23.180 1.00 0.00 N ATOM 361 CA GLY A 26 -10.397 5.906 23.106 1.00 0.00 C ATOM 362 C GLY A 26 -11.140 5.252 24.214 1.00 0.00 C ATOM 363 O GLY A 26 -11.516 5.905 25.177 1.00 0.00 O ATOM 0 H GLY A 26 -9.618 7.787 23.451 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.796 5.567 22.150 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.351 5.603 23.141 1.00 0.00 H new ATOM 367 N SER A 27 -11.374 3.975 24.074 1.00 0.00 N ATOM 368 CA SER A 27 -12.024 3.148 25.111 1.00 0.00 C ATOM 369 C SER A 27 -11.322 3.326 26.453 1.00 0.00 C ATOM 370 O SER A 27 -11.968 3.283 27.511 1.00 0.00 O ATOM 371 CB SER A 27 -12.018 1.664 24.724 1.00 0.00 C ATOM 372 OG SER A 27 -12.671 1.463 23.495 1.00 0.00 O ATOM 0 H SER A 27 -11.124 3.453 23.234 1.00 0.00 H new ATOM 0 HA SER A 27 -13.058 3.481 25.196 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.991 1.306 24.657 1.00 0.00 H new ATOM 0 HB3 SER A 27 -12.510 1.079 25.501 1.00 0.00 H new ATOM 0 HG SER A 27 -12.795 0.503 23.344 1.00 0.00 H new ATOM 378 N ASP A 28 -10.025 3.630 26.355 1.00 0.00 N ATOM 379 CA ASP A 28 -9.125 3.884 27.445 1.00 0.00 C ATOM 380 C ASP A 28 -9.595 5.046 28.232 1.00 0.00 C ATOM 381 O ASP A 28 -9.608 5.041 29.450 1.00 0.00 O ATOM 382 CB ASP A 28 -7.755 4.156 26.839 1.00 0.00 C ATOM 383 CG ASP A 28 -6.716 4.502 27.852 1.00 0.00 C ATOM 384 OD1 ASP A 28 -6.676 5.661 28.252 1.00 0.00 O ATOM 385 OD2 ASP A 28 -5.907 3.649 28.189 1.00 0.00 O ATOM 0 H ASP A 28 -9.563 3.706 25.449 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.077 3.031 28.122 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.431 3.276 26.283 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.839 4.973 26.122 1.00 0.00 H new ATOM 390 N GLY A 29 -10.108 5.977 27.529 1.00 0.00 N ATOM 391 CA GLY A 29 -10.471 7.190 28.140 1.00 0.00 C ATOM 392 C GLY A 29 -9.642 8.266 27.608 1.00 0.00 C ATOM 393 O GLY A 29 -9.996 9.443 27.678 1.00 0.00 O ATOM 0 H GLY A 29 -10.287 5.922 26.526 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.524 7.402 27.956 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.344 7.118 29.220 1.00 0.00 H new ATOM 397 N GLN A 30 -8.535 7.877 27.049 1.00 0.00 N ATOM 398 CA GLN A 30 -7.673 8.852 26.462 1.00 0.00 C ATOM 399 C GLN A 30 -8.159 9.441 25.208 1.00 0.00 C ATOM 400 O GLN A 30 -8.562 8.761 24.276 1.00 0.00 O ATOM 401 CB GLN A 30 -6.304 8.365 26.280 1.00 0.00 C ATOM 402 CG GLN A 30 -5.632 8.338 27.553 1.00 0.00 C ATOM 403 CD GLN A 30 -4.248 7.729 27.470 1.00 0.00 C ATOM 404 OE1 GLN A 30 -3.256 8.420 27.179 1.00 0.00 O ATOM 405 NE2 GLN A 30 -4.159 6.464 27.745 1.00 0.00 N ATOM 0 H GLN A 30 -8.214 6.911 26.988 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.673 9.653 27.201 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.317 7.367 25.842 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.766 9.011 25.586 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.555 9.354 27.940 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.232 7.771 28.264 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.998 5.933 27.979 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.250 6.001 27.727 1.00 0.00 H new ATOM 414 N THR A 31 -8.082 10.717 25.191 1.00 0.00 N ATOM 415 CA THR A 31 -8.467 11.479 24.054 1.00 0.00 C ATOM 416 C THR A 31 -7.246 11.911 23.316 1.00 0.00 C ATOM 417 O THR A 31 -6.285 12.404 23.907 1.00 0.00 O ATOM 418 CB THR A 31 -9.326 12.715 24.393 1.00 0.00 C ATOM 419 OG1 THR A 31 -10.545 12.309 25.051 1.00 0.00 O ATOM 420 CG2 THR A 31 -9.661 13.491 23.103 1.00 0.00 C ATOM 0 H THR A 31 -7.745 11.275 25.975 1.00 0.00 H new ATOM 0 HA THR A 31 -9.091 10.829 23.440 1.00 0.00 H new ATOM 0 HB THR A 31 -8.762 13.362 25.064 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.685 11.349 24.916 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.268 14.362 23.350 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.738 13.816 22.624 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.215 12.844 22.423 1.00 0.00 H new ATOM 428 N TYR A 32 -7.268 11.699 22.054 1.00 0.00 N ATOM 429 CA TYR A 32 -6.213 12.075 21.230 1.00 0.00 C ATOM 430 C TYR A 32 -6.687 12.993 20.130 1.00 0.00 C ATOM 431 O TYR A 32 -7.808 12.858 19.620 1.00 0.00 O ATOM 432 CB TYR A 32 -5.507 10.868 20.699 1.00 0.00 C ATOM 433 CG TYR A 32 -4.729 10.105 21.755 1.00 0.00 C ATOM 434 CD1 TYR A 32 -3.591 10.656 22.328 1.00 0.00 C ATOM 435 CD2 TYR A 32 -5.104 8.831 22.145 1.00 0.00 C ATOM 436 CE1 TYR A 32 -2.849 9.956 23.251 1.00 0.00 C ATOM 437 CE2 TYR A 32 -4.374 8.127 23.077 1.00 0.00 C ATOM 438 CZ TYR A 32 -3.247 8.695 23.626 1.00 0.00 C ATOM 439 OH TYR A 32 -2.473 7.972 24.506 1.00 0.00 O ATOM 0 H TYR A 32 -8.043 11.249 21.566 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.491 12.639 21.821 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -6.239 10.200 20.245 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -4.823 11.176 19.908 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.283 11.651 22.044 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -5.985 8.381 21.711 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.959 10.395 23.678 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.684 7.136 23.375 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.758 8.162 25.424 1.00 0.00 H new ATOM 449 N GLY A 33 -5.833 13.938 19.825 1.00 0.00 N ATOM 450 CA GLY A 33 -6.096 14.978 18.835 1.00 0.00 C ATOM 451 C GLY A 33 -6.234 14.470 17.413 1.00 0.00 C ATOM 452 O GLY A 33 -7.070 14.961 16.659 1.00 0.00 O ATOM 0 H GLY A 33 -4.914 14.016 20.261 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.011 15.502 19.111 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.288 15.708 18.870 1.00 0.00 H new ATOM 456 N ASN A 34 -5.409 13.521 17.020 1.00 0.00 N ATOM 457 CA ASN A 34 -5.530 12.966 15.704 1.00 0.00 C ATOM 458 C ASN A 34 -5.476 11.473 15.787 1.00 0.00 C ATOM 459 O ASN A 34 -5.266 10.913 16.871 1.00 0.00 O ATOM 460 CB ASN A 34 -4.508 13.542 14.673 1.00 0.00 C ATOM 461 CG ASN A 34 -3.039 13.270 14.959 1.00 0.00 C ATOM 462 OD1 ASN A 34 -2.679 12.279 15.575 1.00 0.00 O ATOM 463 ND2 ASN A 34 -2.184 14.122 14.458 1.00 0.00 N ATOM 0 H ASN A 34 -4.660 13.128 17.590 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.501 13.269 15.311 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.747 13.135 13.690 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.652 14.621 14.615 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.183 13.969 14.576 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.518 14.940 13.949 1.00 0.00 H new ATOM 470 N LYS A 35 -5.632 10.818 14.667 1.00 0.00 N ATOM 471 CA LYS A 35 -5.701 9.371 14.654 1.00 0.00 C ATOM 472 C LYS A 35 -4.394 8.763 15.023 1.00 0.00 C ATOM 473 O LYS A 35 -4.336 7.767 15.669 1.00 0.00 O ATOM 474 CB LYS A 35 -6.166 8.867 13.317 1.00 0.00 C ATOM 475 CG LYS A 35 -6.536 7.386 13.270 1.00 0.00 C ATOM 476 CD LYS A 35 -7.012 6.977 11.880 1.00 0.00 C ATOM 477 CE LYS A 35 -7.472 5.522 11.849 1.00 0.00 C ATOM 478 NZ LYS A 35 -7.849 5.087 10.476 1.00 0.00 N ATOM 0 H LYS A 35 -5.714 11.258 13.750 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.432 9.069 15.404 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.033 9.451 13.009 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.380 9.052 12.584 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.672 6.784 13.553 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.319 7.181 14.000 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.832 7.625 11.570 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.205 7.119 11.162 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.675 4.881 12.227 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.325 5.397 12.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.155 4.093 10.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.627 5.681 10.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.028 5.182 9.844 1.00 0.00 H new ATOM 492 N CYS A 36 -3.392 9.399 14.616 1.00 0.00 N ATOM 493 CA CYS A 36 -2.002 8.980 14.858 1.00 0.00 C ATOM 494 C CYS A 36 -1.693 8.942 16.305 1.00 0.00 C ATOM 495 O CYS A 36 -1.053 8.019 16.816 1.00 0.00 O ATOM 496 CB CYS A 36 -1.049 9.910 14.137 1.00 0.00 C ATOM 497 SG CYS A 36 0.419 9.076 13.453 1.00 0.00 S ATOM 0 H CYS A 36 -3.466 10.264 14.081 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.879 7.970 14.468 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.584 10.406 13.327 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.724 10.688 14.828 1.00 0.00 H new ATOM 502 N ALA A 37 -2.223 9.888 16.946 1.00 0.00 N ATOM 503 CA ALA A 37 -2.058 10.079 18.356 1.00 0.00 C ATOM 504 C ALA A 37 -2.657 8.884 19.118 1.00 0.00 C ATOM 505 O ALA A 37 -2.080 8.394 20.097 1.00 0.00 O ATOM 506 CB ALA A 37 -2.747 11.364 18.719 1.00 0.00 C ATOM 0 H ALA A 37 -2.814 10.594 16.506 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.004 10.139 18.627 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.642 11.543 19.789 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.295 12.188 18.167 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.805 11.294 18.465 1.00 0.00 H new ATOM 512 N PHE A 38 -3.779 8.412 18.636 1.00 0.00 N ATOM 513 CA PHE A 38 -4.500 7.274 19.231 1.00 0.00 C ATOM 514 C PHE A 38 -4.033 5.930 18.658 1.00 0.00 C ATOM 515 O PHE A 38 -4.031 4.927 19.350 1.00 0.00 O ATOM 516 CB PHE A 38 -6.018 7.485 19.023 1.00 0.00 C ATOM 517 CG PHE A 38 -6.920 6.399 19.545 1.00 0.00 C ATOM 518 CD1 PHE A 38 -6.771 5.898 20.829 1.00 0.00 C ATOM 519 CD2 PHE A 38 -7.921 5.881 18.742 1.00 0.00 C ATOM 520 CE1 PHE A 38 -7.600 4.905 21.294 1.00 0.00 C ATOM 521 CE2 PHE A 38 -8.755 4.889 19.205 1.00 0.00 C ATOM 522 CZ PHE A 38 -8.594 4.400 20.481 1.00 0.00 C ATOM 0 H PHE A 38 -4.237 8.799 17.811 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.281 7.235 20.298 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.301 8.424 19.499 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.204 7.601 17.955 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.996 6.292 21.470 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.049 6.260 17.739 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -7.473 4.520 22.295 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.534 4.495 18.569 1.00 0.00 H new ATOM 0 HZ PHE A 38 -9.246 3.620 20.846 1.00 0.00 H new ATOM 532 N CYS A 39 -3.560 5.965 17.450 1.00 0.00 N ATOM 533 CA CYS A 39 -3.180 4.786 16.672 1.00 0.00 C ATOM 534 C CYS A 39 -2.148 3.995 17.380 1.00 0.00 C ATOM 535 O CYS A 39 -2.319 2.819 17.531 1.00 0.00 O ATOM 536 CB CYS A 39 -2.681 5.212 15.275 1.00 0.00 C ATOM 537 SG CYS A 39 -2.831 3.960 13.943 1.00 0.00 S ATOM 0 H CYS A 39 -3.416 6.839 16.944 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.059 4.153 16.551 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.232 6.102 14.972 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.633 5.499 15.359 1.00 0.00 H new ATOM 542 N LYS A 40 -1.183 4.660 17.991 1.00 0.00 N ATOM 543 CA LYS A 40 -0.054 4.005 18.522 1.00 0.00 C ATOM 544 C LYS A 40 -0.414 3.273 19.766 1.00 0.00 C ATOM 545 O LYS A 40 0.167 2.276 20.133 1.00 0.00 O ATOM 546 CB LYS A 40 1.089 5.018 18.675 1.00 0.00 C ATOM 547 CG LYS A 40 0.869 6.246 19.611 1.00 0.00 C ATOM 548 CD LYS A 40 0.770 5.810 21.047 1.00 0.00 C ATOM 549 CE LYS A 40 0.722 6.949 22.066 1.00 0.00 C ATOM 550 NZ LYS A 40 -0.607 7.586 22.167 1.00 0.00 N ATOM 0 H LYS A 40 -1.183 5.672 18.121 1.00 0.00 H new ATOM 0 HA LYS A 40 0.309 3.235 17.842 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.965 4.479 19.035 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.333 5.396 17.682 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.693 6.950 19.496 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.041 6.771 19.322 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.125 5.199 21.165 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.624 5.172 21.277 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.008 6.564 23.045 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.459 7.704 21.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.491 8.604 22.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.126 7.449 21.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.140 7.154 22.948 1.00 0.00 H new ATOM 564 N ALA A 41 -1.436 3.748 20.341 1.00 0.00 N ATOM 565 CA ALA A 41 -1.951 3.212 21.550 1.00 0.00 C ATOM 566 C ALA A 41 -2.746 2.008 21.260 1.00 0.00 C ATOM 567 O ALA A 41 -2.816 1.097 22.072 1.00 0.00 O ATOM 568 CB ALA A 41 -2.827 4.157 22.135 1.00 0.00 C ATOM 0 H ALA A 41 -1.963 4.545 19.983 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.119 2.975 22.214 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.228 3.754 23.065 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.282 5.078 22.343 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.646 4.368 21.448 1.00 0.00 H new ATOM 574 N ILE A 42 -3.332 1.976 20.084 1.00 0.00 N ATOM 575 CA ILE A 42 -4.085 0.831 19.681 1.00 0.00 C ATOM 576 C ILE A 42 -3.117 -0.263 19.525 1.00 0.00 C ATOM 577 O ILE A 42 -3.288 -1.373 20.014 1.00 0.00 O ATOM 578 CB ILE A 42 -4.758 1.159 18.380 1.00 0.00 C ATOM 579 CG1 ILE A 42 -5.842 2.099 18.709 1.00 0.00 C ATOM 580 CG2 ILE A 42 -5.258 -0.076 17.697 1.00 0.00 C ATOM 581 CD1 ILE A 42 -6.199 2.991 17.603 1.00 0.00 C ATOM 0 H ILE A 42 -3.297 2.731 19.399 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.853 0.544 20.400 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.063 1.611 17.672 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -6.724 1.533 19.008 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -5.543 2.700 19.568 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -5.740 0.197 16.758 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.421 -0.744 17.494 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -5.978 -0.582 18.341 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -7.004 3.656 17.917 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.330 3.583 17.318 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -6.530 2.399 16.750 1.00 0.00 H new ATOM 593 N VAL A 43 -2.060 0.126 18.930 1.00 0.00 N ATOM 594 CA VAL A 43 -0.913 -0.694 18.730 1.00 0.00 C ATOM 595 C VAL A 43 -0.294 -1.112 20.076 1.00 0.00 C ATOM 596 O VAL A 43 0.347 -2.147 20.186 1.00 0.00 O ATOM 597 CB VAL A 43 0.129 0.041 17.931 1.00 0.00 C ATOM 598 CG1 VAL A 43 1.225 -0.911 17.444 1.00 0.00 C ATOM 599 CG2 VAL A 43 -0.490 0.775 16.787 1.00 0.00 C ATOM 0 H VAL A 43 -1.956 1.066 18.548 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.237 -1.582 18.188 1.00 0.00 H new ATOM 0 HB VAL A 43 0.594 0.776 18.588 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.964 -0.352 16.870 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.709 -1.377 18.302 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.783 -1.682 16.813 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.286 1.297 16.227 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.996 0.067 16.131 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.212 1.498 17.167 1.00 0.00 H new ATOM 609 N LYS A 44 -0.486 -0.300 21.100 1.00 0.00 N ATOM 610 CA LYS A 44 0.057 -0.624 22.401 1.00 0.00 C ATOM 611 C LYS A 44 -0.651 -1.788 23.041 1.00 0.00 C ATOM 612 O LYS A 44 -0.034 -2.628 23.676 1.00 0.00 O ATOM 613 CB LYS A 44 0.033 0.575 23.319 1.00 0.00 C ATOM 614 CG LYS A 44 1.041 1.710 23.009 1.00 0.00 C ATOM 615 CD LYS A 44 2.525 1.403 23.371 1.00 0.00 C ATOM 616 CE LYS A 44 3.137 0.220 22.609 1.00 0.00 C ATOM 617 NZ LYS A 44 2.970 0.340 21.149 1.00 0.00 N ATOM 0 H LYS A 44 -1.007 0.576 21.055 1.00 0.00 H new ATOM 0 HA LYS A 44 1.094 -0.918 22.240 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.972 0.998 23.300 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.214 0.228 24.336 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.985 1.942 21.946 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.731 2.605 23.548 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.124 2.293 23.176 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.590 1.202 24.440 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.199 0.150 22.845 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.673 -0.706 22.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.471 -0.497 20.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.417 1.194 20.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.904 0.408 20.697 1.00 0.00 H new ATOM 631 N SER A 45 -1.921 -1.821 22.880 1.00 0.00 N ATOM 632 CA SER A 45 -2.722 -2.866 23.475 1.00 0.00 C ATOM 633 C SER A 45 -3.220 -3.914 22.462 1.00 0.00 C ATOM 634 O SER A 45 -4.219 -4.587 22.706 1.00 0.00 O ATOM 635 CB SER A 45 -3.867 -2.246 24.228 1.00 0.00 C ATOM 636 OG SER A 45 -3.376 -1.326 25.188 1.00 0.00 O ATOM 0 H SER A 45 -2.449 -1.136 22.338 1.00 0.00 H new ATOM 0 HA SER A 45 -2.081 -3.417 24.163 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.536 -1.737 23.534 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.451 -3.023 24.722 1.00 0.00 H new ATOM 0 HG SER A 45 -4.061 -1.169 25.871 1.00 0.00 H new ATOM 642 N GLY A 46 -2.549 -4.045 21.336 1.00 0.00 N ATOM 643 CA GLY A 46 -2.837 -5.116 20.454 1.00 0.00 C ATOM 644 C GLY A 46 -3.983 -4.920 19.537 1.00 0.00 C ATOM 645 O GLY A 46 -4.491 -5.878 18.961 1.00 0.00 O ATOM 0 H GLY A 46 -1.807 -3.417 21.026 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.949 -5.314 19.854 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.024 -6.009 21.050 1.00 0.00 H new ATOM 649 N GLY A 47 -4.416 -3.728 19.414 1.00 0.00 N ATOM 650 CA GLY A 47 -5.563 -3.464 18.619 1.00 0.00 C ATOM 651 C GLY A 47 -6.793 -3.667 19.442 1.00 0.00 C ATOM 652 O GLY A 47 -7.912 -3.569 18.959 1.00 0.00 O ATOM 0 H GLY A 47 -3.996 -2.909 19.854 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.530 -2.442 18.240 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -5.579 -4.125 17.752 1.00 0.00 H new ATOM 656 N LYS A 48 -6.585 -4.024 20.707 1.00 0.00 N ATOM 657 CA LYS A 48 -7.677 -4.215 21.584 1.00 0.00 C ATOM 658 C LYS A 48 -8.432 -2.985 21.953 1.00 0.00 C ATOM 659 O LYS A 48 -9.623 -3.094 22.260 1.00 0.00 O ATOM 660 CB LYS A 48 -7.340 -5.025 22.796 1.00 0.00 C ATOM 661 CG LYS A 48 -6.882 -6.447 22.484 1.00 0.00 C ATOM 662 CD LYS A 48 -7.710 -7.140 21.369 1.00 0.00 C ATOM 663 CE LYS A 48 -9.233 -7.316 21.672 1.00 0.00 C ATOM 664 NZ LYS A 48 -10.056 -6.058 21.513 1.00 0.00 N ATOM 0 H LYS A 48 -5.666 -4.180 21.122 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.363 -4.801 20.973 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.555 -4.515 23.354 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.214 -5.070 23.445 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.834 -6.424 22.185 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.941 -7.046 23.393 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.605 -6.563 20.450 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.279 -8.123 21.179 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -9.635 -8.084 21.011 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -9.347 -7.682 22.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.067 -6.300 21.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.842 -5.403 22.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.825 -5.605 20.606 1.00 0.00 H new ATOM 678 N ILE A 49 -7.787 -1.858 21.962 1.00 0.00 N ATOM 679 CA ILE A 49 -8.497 -0.628 22.277 1.00 0.00 C ATOM 680 C ILE A 49 -9.311 -0.203 21.067 1.00 0.00 C ATOM 681 O ILE A 49 -8.915 -0.416 19.929 1.00 0.00 O ATOM 682 CB ILE A 49 -7.534 0.503 22.659 1.00 0.00 C ATOM 683 CG1 ILE A 49 -6.611 0.030 23.747 1.00 0.00 C ATOM 684 CG2 ILE A 49 -8.304 1.745 23.155 1.00 0.00 C ATOM 685 CD1 ILE A 49 -5.431 0.916 23.927 1.00 0.00 C ATOM 0 H ILE A 49 -6.793 -1.751 21.762 1.00 0.00 H new ATOM 0 HA ILE A 49 -9.146 -0.820 23.132 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.963 0.778 21.772 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -7.163 -0.028 24.685 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.270 -0.979 23.515 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -7.596 2.531 23.419 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.965 2.102 22.366 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.895 1.480 24.032 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.801 0.525 24.726 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -4.860 0.954 22.999 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.766 1.920 24.188 1.00 0.00 H new ATOM 697 N SER A 50 -10.427 0.356 21.328 1.00 0.00 N ATOM 698 CA SER A 50 -11.320 0.821 20.334 1.00 0.00 C ATOM 699 C SER A 50 -11.687 2.234 20.706 1.00 0.00 C ATOM 700 O SER A 50 -11.087 2.814 21.635 1.00 0.00 O ATOM 701 CB SER A 50 -12.544 -0.096 20.304 1.00 0.00 C ATOM 702 OG SER A 50 -12.133 -1.447 20.115 1.00 0.00 O ATOM 0 H SER A 50 -10.761 0.511 22.279 1.00 0.00 H new ATOM 0 HA SER A 50 -10.878 0.811 19.338 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.102 -0.003 21.236 1.00 0.00 H new ATOM 0 HB3 SER A 50 -13.215 0.205 19.500 1.00 0.00 H new ATOM 0 HG SER A 50 -12.921 -2.029 20.098 1.00 0.00 H new ATOM 708 N LEU A 51 -12.562 2.826 19.991 1.00 0.00 N ATOM 709 CA LEU A 51 -12.991 4.049 20.270 1.00 0.00 C ATOM 710 C LEU A 51 -14.139 4.097 21.261 1.00 0.00 C ATOM 711 O LEU A 51 -15.003 3.234 21.271 1.00 0.00 O ATOM 712 CB LEU A 51 -13.406 4.674 19.049 1.00 0.00 C ATOM 713 CG LEU A 51 -13.672 6.058 19.260 1.00 0.00 C ATOM 714 CD1 LEU A 51 -12.404 6.701 19.669 1.00 0.00 C ATOM 715 CD2 LEU A 51 -14.255 6.629 18.095 1.00 0.00 C ATOM 0 H LEU A 51 -12.992 2.411 19.164 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.159 4.572 20.741 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -12.630 4.558 18.293 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -14.299 4.180 18.667 1.00 0.00 H new ATOM 0 HG LEU A 51 -14.402 6.213 20.055 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -12.573 7.764 19.839 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -12.042 6.240 20.588 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.661 6.573 18.882 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.454 7.687 18.269 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.569 6.522 17.255 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -15.190 6.117 17.868 1.00 0.00 H new ATOM 727 N LYS A 52 -14.082 5.084 22.121 1.00 0.00 N ATOM 728 CA LYS A 52 -15.109 5.387 22.992 1.00 0.00 C ATOM 729 C LYS A 52 -16.022 6.405 22.359 1.00 0.00 C ATOM 730 O LYS A 52 -17.217 6.202 22.250 1.00 0.00 O ATOM 731 CB LYS A 52 -14.541 5.918 24.275 1.00 0.00 C ATOM 732 CG LYS A 52 -15.570 6.308 25.236 1.00 0.00 C ATOM 733 CD LYS A 52 -15.009 7.039 26.470 1.00 0.00 C ATOM 734 CE LYS A 52 -13.872 6.288 27.173 1.00 0.00 C ATOM 735 NZ LYS A 52 -14.272 4.955 27.685 1.00 0.00 N ATOM 0 H LYS A 52 -13.274 5.701 22.210 1.00 0.00 H new ATOM 0 HA LYS A 52 -15.683 4.487 23.210 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -13.901 5.159 24.724 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -13.909 6.779 24.057 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -16.295 6.953 24.739 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -16.107 5.418 25.563 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -14.649 8.022 26.165 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -15.818 7.203 27.182 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -13.042 6.167 26.477 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -13.506 6.893 28.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -13.458 4.309 27.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -14.594 5.044 28.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -15.045 4.577 27.101 1.00 0.00 H new ATOM 749 N HIS A 53 -15.435 7.456 21.906 1.00 0.00 N ATOM 750 CA HIS A 53 -16.198 8.593 21.382 1.00 0.00 C ATOM 751 C HIS A 53 -15.473 9.241 20.233 1.00 0.00 C ATOM 752 O HIS A 53 -14.238 9.386 20.283 1.00 0.00 O ATOM 753 CB HIS A 53 -16.418 9.713 22.444 1.00 0.00 C ATOM 754 CG HIS A 53 -17.225 9.368 23.666 1.00 0.00 C ATOM 755 ND1 HIS A 53 -16.896 9.797 24.932 1.00 0.00 N ATOM 756 CD2 HIS A 53 -18.394 8.695 23.797 1.00 0.00 C ATOM 757 CE1 HIS A 53 -17.844 9.386 25.771 1.00 0.00 C ATOM 758 NE2 HIS A 53 -18.779 8.711 25.138 1.00 0.00 N ATOM 0 H HIS A 53 -14.423 7.577 21.877 1.00 0.00 H new ATOM 0 HA HIS A 53 -17.158 8.177 21.075 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -15.439 10.058 22.775 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -16.902 10.555 21.949 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -16.068 10.337 25.184 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -18.939 8.223 22.993 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -17.845 9.581 26.833 1.00 0.00 H new ATOM 766 N PRO A 54 -16.194 9.600 19.161 1.00 0.00 N ATOM 767 CA PRO A 54 -15.649 10.449 18.123 1.00 0.00 C ATOM 768 C PRO A 54 -15.636 11.873 18.668 1.00 0.00 C ATOM 769 O PRO A 54 -16.687 12.479 18.883 1.00 0.00 O ATOM 770 CB PRO A 54 -16.651 10.321 16.956 1.00 0.00 C ATOM 771 CG PRO A 54 -17.626 9.263 17.369 1.00 0.00 C ATOM 772 CD PRO A 54 -17.576 9.201 18.867 1.00 0.00 C ATOM 0 HA PRO A 54 -14.639 10.187 17.807 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -17.157 11.268 16.770 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -16.142 10.045 16.032 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -18.631 9.505 17.024 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -17.362 8.300 16.932 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -18.299 9.877 19.324 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -17.796 8.200 19.238 1.00 0.00 H new ATOM 780 N GLY A 55 -14.475 12.373 18.917 1.00 0.00 N ATOM 781 CA GLY A 55 -14.337 13.618 19.601 1.00 0.00 C ATOM 782 C GLY A 55 -13.631 13.369 20.891 1.00 0.00 C ATOM 783 O GLY A 55 -13.238 12.235 21.166 1.00 0.00 O ATOM 0 H GLY A 55 -13.593 11.933 18.654 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.775 14.326 18.991 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -15.316 14.061 19.784 1.00 0.00 H new ATOM 787 N LYS A 56 -13.404 14.394 21.651 1.00 0.00 N ATOM 788 CA LYS A 56 -12.817 14.248 22.918 1.00 0.00 C ATOM 789 C LYS A 56 -13.834 13.780 23.922 1.00 0.00 C ATOM 790 O LYS A 56 -15.034 13.744 23.651 1.00 0.00 O ATOM 791 CB LYS A 56 -12.273 15.595 23.405 1.00 0.00 C ATOM 792 CG LYS A 56 -13.347 16.557 23.893 1.00 0.00 C ATOM 793 CD LYS A 56 -12.735 17.761 24.588 1.00 0.00 C ATOM 794 CE LYS A 56 -13.734 18.446 25.524 1.00 0.00 C ATOM 795 NZ LYS A 56 -14.138 17.565 26.666 1.00 0.00 N ATOM 0 H LYS A 56 -13.627 15.356 21.396 1.00 0.00 H new ATOM 0 HA LYS A 56 -12.013 13.517 22.828 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -11.564 15.418 24.214 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -11.719 16.066 22.593 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -13.951 16.890 23.049 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -14.017 16.040 24.580 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -11.860 17.446 25.157 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -12.389 18.475 23.841 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -13.293 19.363 25.914 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -14.620 18.734 24.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -14.510 18.150 27.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -14.874 16.902 26.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -13.311 17.031 27.002 1.00 0.00 H new ATOM 809 N CYS A 57 -13.345 13.440 25.047 1.00 0.00 N ATOM 810 CA CYS A 57 -14.186 13.242 26.179 1.00 0.00 C ATOM 811 C CYS A 57 -14.269 14.565 26.918 1.00 0.00 C ATOM 812 O CYS A 57 -13.270 15.001 27.520 1.00 0.00 O ATOM 813 CB CYS A 57 -13.723 12.079 27.059 1.00 0.00 C ATOM 814 SG CYS A 57 -14.185 10.426 26.390 1.00 0.00 S ATOM 815 OXT CYS A 57 -15.295 15.266 26.780 1.00 0.00 O ATOM 0 H CYS A 57 -12.351 13.288 25.221 1.00 0.00 H new ATOM 0 HA CYS A 57 -15.185 12.943 25.861 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -12.640 12.127 27.172 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -14.153 12.193 28.054 1.00 0.00 H new TER 820 CYS A 57