USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 269 hydrogens (1 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 55 CYS SG : rot -40:sc= -12.3! USER MOD Set 1.2: A 70 CYS SG : rot -63:sc= -10! USER MOD Set 2.1: A 50 CYS SG : rot 108:sc= -9.17! USER MOD Set 2.2: A 61 CYS SG : rot 119:sc= -10.6! USER MOD Single : A 45 LYS NZ :NH3+ -166:sc=-0.00386 (180deg=-0.19) USER MOD Single : A 49 GLN : amide:sc= 0.521 K(o=0.52,f=-4.8!) USER MOD Single : A 53 HIS : no HD1:sc= -0.0765 X(o=-0.076,f=-0.064) USER MOD Single : A 57 ASN : amide:sc= -1.31 K(o=-1.3,f=-0.35) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.91 X(o=-0.91,f=-0.64) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 52:sc= 0.0617 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -2.79! K(o=-2.8!,f=-1.2) USER MOD Single : A 84 SER OG : rot -60:sc= 0.0936 USER MOD Single : A 85 THR OG1 : rot -5:sc= -1.38! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 45 -1.425 2.749 -20.507 1.00 0.00 N ATOM 2 CA LYS A 45 -1.810 2.495 -19.134 1.00 0.00 C ATOM 3 C LYS A 45 -2.002 1.018 -18.953 1.00 0.00 C ATOM 4 O LYS A 45 -2.707 0.346 -19.721 1.00 0.00 O ATOM 5 CB LYS A 45 -3.197 3.119 -18.858 1.00 0.00 C ATOM 6 CG LYS A 45 -3.169 4.600 -19.076 1.00 0.00 C ATOM 7 CD LYS A 45 -4.640 5.169 -19.021 1.00 0.00 C ATOM 8 CE LYS A 45 -4.601 6.738 -19.095 1.00 0.00 C ATOM 9 NZ LYS A 45 -4.010 7.307 -17.850 1.00 0.00 N ATOM 0 HA LYS A 45 -1.042 2.905 -18.478 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.941 2.665 -19.512 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.500 2.904 -17.833 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.554 5.079 -18.314 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.716 4.828 -20.041 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.226 4.770 -19.849 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.130 4.850 -18.101 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.015 7.052 -19.959 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.610 7.126 -19.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.205 8.328 -17.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.431 6.840 -17.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.982 7.150 -17.851 1.00 0.00 H new ATOM 24 N ASP A 46 -1.501 0.474 -17.798 1.00 0.00 N ATOM 25 CA ASP A 46 -1.716 -0.924 -17.638 1.00 0.00 C ATOM 26 C ASP A 46 -2.743 -1.230 -16.542 1.00 0.00 C ATOM 27 O ASP A 46 -3.468 -2.158 -16.497 1.00 0.00 O ATOM 28 CB ASP A 46 -0.387 -1.588 -17.150 1.00 0.00 C ATOM 29 CG ASP A 46 0.769 -1.358 -18.159 1.00 0.00 C ATOM 30 OD1 ASP A 46 0.660 -1.898 -19.213 1.00 0.00 O ATOM 31 OD2 ASP A 46 1.784 -0.920 -17.626 1.00 0.00 O ATOM 0 H ASP A 46 -0.999 0.960 -17.055 1.00 0.00 H new ATOM 0 HA ASP A 46 -2.064 -1.300 -18.600 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.110 -1.178 -16.179 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.543 -2.658 -17.012 1.00 0.00 H new ATOM 36 N GLY A 47 -2.715 -0.312 -15.562 1.00 0.00 N ATOM 37 CA GLY A 47 -3.668 -0.543 -14.485 1.00 0.00 C ATOM 38 C GLY A 47 -3.593 0.634 -13.450 1.00 0.00 C ATOM 39 O GLY A 47 -2.610 0.789 -12.691 1.00 0.00 O ATOM 0 H GLY A 47 -2.112 0.508 -15.495 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.677 -0.620 -14.890 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.450 -1.489 -13.990 1.00 0.00 H new ATOM 43 N ASP A 48 -4.747 1.316 -13.335 1.00 0.00 N ATOM 44 CA ASP A 48 -4.725 2.436 -12.355 1.00 0.00 C ATOM 45 C ASP A 48 -5.294 1.938 -11.022 1.00 0.00 C ATOM 46 O ASP A 48 -5.965 2.687 -10.280 1.00 0.00 O ATOM 47 CB ASP A 48 -5.615 3.604 -12.826 1.00 0.00 C ATOM 48 CG ASP A 48 -5.070 4.182 -14.202 1.00 0.00 C ATOM 49 OD1 ASP A 48 -5.555 3.634 -15.204 1.00 0.00 O ATOM 50 OD2 ASP A 48 -4.333 5.182 -14.157 1.00 0.00 O ATOM 0 H ASP A 48 -5.617 1.148 -13.840 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.695 2.778 -12.254 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -6.643 3.263 -12.947 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.627 4.390 -12.071 1.00 0.00 H new ATOM 55 N GLN A 49 -4.934 0.687 -10.675 1.00 0.00 N ATOM 56 CA GLN A 49 -5.440 0.178 -9.395 1.00 0.00 C ATOM 57 C GLN A 49 -4.567 0.752 -8.293 1.00 0.00 C ATOM 58 O GLN A 49 -5.048 0.884 -7.160 1.00 0.00 O ATOM 59 CB GLN A 49 -5.274 -1.343 -9.386 1.00 0.00 C ATOM 60 CG GLN A 49 -6.142 -2.018 -10.423 1.00 0.00 C ATOM 61 CD GLN A 49 -5.994 -3.534 -10.288 1.00 0.00 C ATOM 62 OE1 GLN A 49 -5.135 -4.052 -9.505 1.00 0.00 O ATOM 63 NE2 GLN A 49 -6.834 -4.246 -10.985 1.00 0.00 N ATOM 0 H GLN A 49 -4.342 0.056 -11.216 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.485 0.452 -9.252 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.229 -1.594 -9.570 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.525 -1.728 -8.398 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.184 -1.728 -10.288 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.850 -1.699 -11.424 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -7.505 -3.786 -11.600 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -6.820 -5.264 -10.916 1.00 0.00 H new ATOM 72 N CYS A 50 -3.335 1.115 -8.630 1.00 0.00 N ATOM 73 CA CYS A 50 -2.511 1.663 -7.550 1.00 0.00 C ATOM 74 C CYS A 50 -1.426 2.589 -8.131 1.00 0.00 C ATOM 75 O CYS A 50 -0.430 2.862 -7.475 1.00 0.00 O ATOM 76 CB CYS A 50 -1.797 0.520 -6.824 1.00 0.00 C ATOM 77 SG CYS A 50 -0.414 -0.246 -7.676 1.00 0.00 S ATOM 0 H CYS A 50 -2.909 1.052 -9.555 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.158 2.216 -6.869 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.438 0.898 -5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.532 -0.255 -6.606 1.00 0.00 H new ATOM 0 HG CYS A 50 0.698 0.100 -7.097 1.00 0.00 H new ATOM 82 N GLU A 51 -1.678 3.104 -9.317 1.00 0.00 N ATOM 83 CA GLU A 51 -0.659 3.999 -9.846 1.00 0.00 C ATOM 84 C GLU A 51 -0.686 5.324 -9.108 1.00 0.00 C ATOM 85 O GLU A 51 0.265 6.051 -9.126 1.00 0.00 O ATOM 86 CB GLU A 51 -0.959 4.270 -11.305 1.00 0.00 C ATOM 87 CG GLU A 51 0.094 5.140 -11.968 1.00 0.00 C ATOM 88 CD GLU A 51 -0.187 5.220 -13.461 1.00 0.00 C ATOM 89 OE1 GLU A 51 -0.047 4.184 -14.085 1.00 0.00 O ATOM 90 OE2 GLU A 51 -0.674 6.299 -13.841 1.00 0.00 O ATOM 0 H GLU A 51 -2.503 2.942 -9.895 1.00 0.00 H new ATOM 0 HA GLU A 51 0.318 3.532 -9.725 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.030 3.322 -11.839 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -1.931 4.756 -11.388 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.085 6.138 -11.531 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.087 4.725 -11.795 1.00 0.00 H new ATOM 97 N GLY A 52 -1.773 5.537 -8.372 1.00 0.00 N ATOM 98 CA GLY A 52 -1.812 6.826 -7.705 1.00 0.00 C ATOM 99 C GLY A 52 -1.160 6.744 -6.322 1.00 0.00 C ATOM 100 O GLY A 52 -1.353 7.606 -5.456 1.00 0.00 O ATOM 0 H GLY A 52 -2.562 4.906 -8.231 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.296 7.570 -8.312 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.846 7.158 -7.605 1.00 0.00 H new ATOM 104 N HIS A 53 -0.331 5.696 -6.166 1.00 0.00 N ATOM 105 CA HIS A 53 0.308 5.545 -4.834 1.00 0.00 C ATOM 106 C HIS A 53 -0.756 5.635 -3.729 1.00 0.00 C ATOM 107 O HIS A 53 -0.901 6.695 -3.074 1.00 0.00 O ATOM 108 CB HIS A 53 1.374 6.662 -4.634 1.00 0.00 C ATOM 109 CG HIS A 53 2.033 6.559 -3.239 1.00 0.00 C ATOM 110 ND1 HIS A 53 2.542 7.645 -2.803 1.00 0.00 N ATOM 111 CD2 HIS A 53 2.586 5.417 -2.808 1.00 0.00 C ATOM 112 CE1 HIS A 53 3.549 7.219 -2.009 1.00 0.00 C ATOM 113 NE2 HIS A 53 3.579 5.853 -2.029 1.00 0.00 N ATOM 0 H HIS A 53 -0.098 4.996 -6.870 1.00 0.00 H new ATOM 0 HA HIS A 53 0.794 4.571 -4.779 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.138 6.583 -5.407 1.00 0.00 H new ATOM 0 HB3 HIS A 53 0.906 7.640 -4.747 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.300 4.400 -3.034 1.00 0.00 H new ATOM 0 HE1 HIS A 53 4.220 7.854 -1.450 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.248 5.265 -1.532 1.00 0.00 H new ATOM 122 N PRO A 54 -1.426 4.513 -3.460 1.00 0.00 N ATOM 123 CA PRO A 54 -2.501 4.486 -2.471 1.00 0.00 C ATOM 124 C PRO A 54 -1.951 4.183 -1.091 1.00 0.00 C ATOM 125 O PRO A 54 -2.449 4.706 -0.081 1.00 0.00 O ATOM 126 CB PRO A 54 -3.426 3.342 -2.893 1.00 0.00 C ATOM 127 CG PRO A 54 -2.713 2.574 -4.033 1.00 0.00 C ATOM 128 CD PRO A 54 -1.530 3.460 -4.457 1.00 0.00 C ATOM 0 HA PRO A 54 -3.013 5.447 -2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.628 2.680 -2.051 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.387 3.729 -3.232 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -2.368 1.598 -3.691 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.390 2.398 -4.869 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.609 2.880 -4.506 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.696 3.880 -5.449 1.00 0.00 H new ATOM 136 N CYS A 55 -0.951 3.296 -1.043 1.00 0.00 N ATOM 137 CA CYS A 55 -0.482 2.965 0.296 1.00 0.00 C ATOM 138 C CYS A 55 0.309 4.119 0.880 1.00 0.00 C ATOM 139 O CYS A 55 1.268 4.585 0.256 1.00 0.00 O ATOM 140 CB CYS A 55 0.425 1.752 0.249 1.00 0.00 C ATOM 141 SG CYS A 55 -0.267 0.280 -0.557 1.00 0.00 S ATOM 0 H CYS A 55 -0.493 2.837 -1.830 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.356 2.759 0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.344 2.028 -0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.701 1.488 1.270 1.00 0.00 H new ATOM 0 HG CYS A 55 -1.515 0.147 -0.219 1.00 0.00 H new ATOM 146 N LEU A 56 -0.085 4.544 2.088 1.00 0.00 N ATOM 147 CA LEU A 56 0.685 5.668 2.667 1.00 0.00 C ATOM 148 C LEU A 56 1.937 5.140 3.348 1.00 0.00 C ATOM 149 O LEU A 56 2.235 3.935 3.303 1.00 0.00 O ATOM 150 CB LEU A 56 -0.187 6.344 3.735 1.00 0.00 C ATOM 151 CG LEU A 56 -1.349 7.140 3.190 1.00 0.00 C ATOM 152 CD1 LEU A 56 -2.205 7.582 4.369 1.00 0.00 C ATOM 153 CD2 LEU A 56 -0.827 8.371 2.426 1.00 0.00 C ATOM 0 H LEU A 56 -0.856 4.174 2.645 1.00 0.00 H new ATOM 0 HA LEU A 56 0.962 6.367 1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.573 5.578 4.408 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.441 7.006 4.332 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.937 6.534 2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.054 8.161 4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -2.567 6.705 4.905 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.608 8.198 5.042 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -1.670 8.941 2.035 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.246 8.999 3.101 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.195 8.045 1.600 1.00 0.00 H new ATOM 165 N ASN A 57 2.742 6.087 3.806 1.00 0.00 N ATOM 166 CA ASN A 57 3.919 5.669 4.634 1.00 0.00 C ATOM 167 C ASN A 57 4.885 4.849 3.789 1.00 0.00 C ATOM 168 O ASN A 57 5.319 3.750 4.210 1.00 0.00 O ATOM 169 CB ASN A 57 3.486 4.887 5.847 1.00 0.00 C ATOM 170 CG ASN A 57 2.754 5.778 6.822 1.00 0.00 C ATOM 171 OD1 ASN A 57 3.331 6.475 7.638 1.00 0.00 O ATOM 172 ND2 ASN A 57 1.468 5.891 6.549 1.00 0.00 N ATOM 0 H ASN A 57 2.637 7.089 3.647 1.00 0.00 H new ATOM 0 HA ASN A 57 4.426 6.569 4.983 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.840 4.063 5.543 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.357 4.447 6.332 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.904 6.590 7.032 1.00 0.00 H new ATOM 0 HD22 ASN A 57 1.038 5.279 5.855 1.00 0.00 H new ATOM 179 N GLN A 58 5.232 5.413 2.620 1.00 0.00 N ATOM 180 CA GLN A 58 6.283 4.738 1.890 1.00 0.00 C ATOM 181 C GLN A 58 6.025 3.229 1.701 1.00 0.00 C ATOM 182 O GLN A 58 6.998 2.476 1.466 1.00 0.00 O ATOM 183 CB GLN A 58 7.636 4.905 2.688 1.00 0.00 C ATOM 184 CG GLN A 58 7.960 6.312 2.935 1.00 0.00 C ATOM 185 CD GLN A 58 8.199 7.181 1.590 1.00 0.00 C ATOM 186 OE1 GLN A 58 7.423 7.906 1.132 1.00 0.00 O ATOM 187 NE2 GLN A 58 9.460 6.949 1.187 1.00 0.00 N ATOM 0 H GLN A 58 4.837 6.255 2.201 1.00 0.00 H new ATOM 0 HA GLN A 58 6.325 5.191 0.900 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.563 4.378 3.639 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.447 4.440 2.127 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.151 6.765 3.508 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.857 6.364 3.553 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.040 6.276 1.688 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.837 7.446 0.380 1.00 0.00 H new ATOM 196 N GLY A 59 4.757 2.793 1.771 1.00 0.00 N ATOM 197 CA GLY A 59 4.608 1.328 1.492 1.00 0.00 C ATOM 198 C GLY A 59 4.833 1.048 -0.020 1.00 0.00 C ATOM 199 O GLY A 59 5.744 1.554 -0.647 1.00 0.00 O ATOM 0 H GLY A 59 3.917 3.331 1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.326 0.762 2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 59 3.614 0.992 1.788 1.00 0.00 H new ATOM 203 N HIS A 60 4.038 0.106 -0.520 1.00 0.00 N ATOM 204 CA HIS A 60 4.256 -0.200 -1.940 1.00 0.00 C ATOM 205 C HIS A 60 2.962 -0.726 -2.537 1.00 0.00 C ATOM 206 O HIS A 60 2.023 -1.041 -1.816 1.00 0.00 O ATOM 207 CB HIS A 60 5.323 -1.305 -2.060 1.00 0.00 C ATOM 208 CG HIS A 60 5.999 -1.237 -3.437 1.00 0.00 C ATOM 209 ND1 HIS A 60 6.515 -0.097 -3.722 1.00 0.00 N ATOM 210 CD2 HIS A 60 5.615 -1.983 -4.450 1.00 0.00 C ATOM 211 CE1 HIS A 60 6.445 -0.039 -5.051 1.00 0.00 C ATOM 212 NE2 HIS A 60 5.865 -1.186 -5.511 1.00 0.00 N ATOM 0 H HIS A 60 3.309 -0.414 -0.031 1.00 0.00 H new ATOM 0 HA HIS A 60 4.580 0.700 -2.462 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.069 -1.188 -1.274 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.863 -2.283 -1.920 1.00 0.00 H new ATOM 0 HD2 HIS A 60 5.203 -2.981 -4.437 1.00 0.00 H new ATOM 0 HE1 HIS A 60 6.790 0.781 -5.664 1.00 0.00 H new ATOM 0 HE2 HIS A 60 5.657 -1.403 -6.486 1.00 0.00 H new ATOM 221 N CYS A 61 2.888 -0.749 -3.869 1.00 0.00 N ATOM 222 CA CYS A 61 1.627 -1.294 -4.411 1.00 0.00 C ATOM 223 C CYS A 61 1.919 -2.138 -5.641 1.00 0.00 C ATOM 224 O CYS A 61 2.813 -1.802 -6.417 1.00 0.00 O ATOM 225 CB CYS A 61 0.723 -0.133 -4.841 1.00 0.00 C ATOM 226 SG CYS A 61 1.274 0.853 -6.249 1.00 0.00 S ATOM 0 H CYS A 61 3.594 -0.437 -4.535 1.00 0.00 H new ATOM 0 HA CYS A 61 1.143 -1.900 -3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.261 -0.538 -5.075 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.598 0.534 -3.988 1.00 0.00 H new ATOM 0 HG CYS A 61 0.398 0.770 -7.206 1.00 0.00 H new ATOM 231 N LYS A 62 1.073 -3.153 -5.883 1.00 0.00 N ATOM 232 CA LYS A 62 1.353 -3.895 -7.122 1.00 0.00 C ATOM 233 C LYS A 62 0.014 -4.191 -7.821 1.00 0.00 C ATOM 234 O LYS A 62 -0.922 -4.737 -7.204 1.00 0.00 O ATOM 235 CB LYS A 62 2.022 -5.219 -6.759 1.00 0.00 C ATOM 236 CG LYS A 62 2.417 -6.020 -8.000 1.00 0.00 C ATOM 237 CD LYS A 62 3.582 -5.313 -8.702 1.00 0.00 C ATOM 238 CE LYS A 62 3.989 -6.098 -9.929 1.00 0.00 C ATOM 239 NZ LYS A 62 5.161 -5.417 -10.569 1.00 0.00 N ATOM 0 H LYS A 62 0.281 -3.454 -5.315 1.00 0.00 H new ATOM 0 HA LYS A 62 2.004 -3.315 -7.776 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.909 -5.024 -6.156 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.344 -5.812 -6.146 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.706 -7.032 -7.718 1.00 0.00 H new ATOM 0 HG3 LYS A 62 1.567 -6.108 -8.677 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.289 -4.302 -8.986 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.428 -5.220 -8.021 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.250 -7.120 -9.654 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.158 -6.159 -10.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.451 -5.948 -11.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.894 -4.450 -10.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.952 -5.381 -9.895 1.00 0.00 H new ATOM 253 N ASP A 63 -0.001 -3.960 -9.118 1.00 0.00 N ATOM 254 CA ASP A 63 -1.306 -4.133 -9.793 1.00 0.00 C ATOM 255 C ASP A 63 -1.625 -5.619 -10.036 1.00 0.00 C ATOM 256 O ASP A 63 -0.722 -6.424 -10.264 1.00 0.00 O ATOM 257 CB ASP A 63 -1.229 -3.426 -11.196 1.00 0.00 C ATOM 258 CG ASP A 63 -2.587 -3.566 -11.914 1.00 0.00 C ATOM 259 OD1 ASP A 63 -2.762 -4.561 -12.586 1.00 0.00 O ATOM 260 OD2 ASP A 63 -3.382 -2.687 -11.685 1.00 0.00 O ATOM 0 H ASP A 63 0.789 -3.677 -9.698 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.081 -3.706 -9.157 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.978 -2.373 -11.072 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.439 -3.874 -11.798 1.00 0.00 H new ATOM 264 N GLY A 64 -2.907 -5.937 -10.080 1.00 0.00 N ATOM 265 CA GLY A 64 -3.154 -7.354 -10.357 1.00 0.00 C ATOM 266 C GLY A 64 -4.392 -7.485 -11.271 1.00 0.00 C ATOM 267 O GLY A 64 -5.055 -6.517 -11.643 1.00 0.00 O ATOM 0 H GLY A 64 -3.712 -5.325 -9.947 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.283 -7.800 -10.838 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.316 -7.896 -9.425 1.00 0.00 H new ATOM 271 N ILE A 65 -4.743 -8.755 -11.515 1.00 0.00 N ATOM 272 CA ILE A 65 -5.873 -8.971 -12.364 1.00 0.00 C ATOM 273 C ILE A 65 -7.144 -8.903 -11.535 1.00 0.00 C ATOM 274 O ILE A 65 -8.218 -9.397 -11.937 1.00 0.00 O ATOM 275 CB ILE A 65 -5.718 -10.369 -12.974 1.00 0.00 C ATOM 276 CG1 ILE A 65 -4.325 -10.525 -13.622 1.00 0.00 C ATOM 277 CG2 ILE A 65 -6.797 -10.504 -14.052 1.00 0.00 C ATOM 278 CD1 ILE A 65 -4.078 -12.013 -13.975 1.00 0.00 C ATOM 0 H ILE A 65 -4.280 -9.588 -11.152 1.00 0.00 H new ATOM 0 HA ILE A 65 -5.931 -8.215 -13.147 1.00 0.00 H new ATOM 0 HB ILE A 65 -5.820 -11.135 -12.205 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -4.261 -9.912 -14.521 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -3.553 -10.170 -12.939 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -6.726 -11.487 -14.517 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -7.781 -10.387 -13.598 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -6.653 -9.734 -14.810 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.094 -12.120 -14.432 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -4.124 -12.615 -13.067 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -4.842 -12.353 -14.674 1.00 0.00 H new ATOM 290 N GLY A 66 -7.041 -8.141 -10.534 1.00 0.00 N ATOM 291 CA GLY A 66 -8.244 -8.005 -9.726 1.00 0.00 C ATOM 292 C GLY A 66 -7.899 -7.384 -8.393 1.00 0.00 C ATOM 293 O GLY A 66 -7.455 -8.054 -7.471 1.00 0.00 O ATOM 0 H GLY A 66 -6.216 -7.620 -10.238 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -8.975 -7.387 -10.247 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -8.703 -8.982 -9.574 1.00 0.00 H new ATOM 297 N ASP A 67 -7.911 -6.056 -8.442 1.00 0.00 N ATOM 298 CA ASP A 67 -7.521 -5.346 -7.185 1.00 0.00 C ATOM 299 C ASP A 67 -6.030 -5.476 -6.980 1.00 0.00 C ATOM 300 O ASP A 67 -5.434 -6.544 -7.115 1.00 0.00 O ATOM 301 CB ASP A 67 -8.253 -5.928 -5.951 1.00 0.00 C ATOM 302 CG ASP A 67 -8.260 -4.899 -4.795 1.00 0.00 C ATOM 303 OD1 ASP A 67 -9.106 -4.027 -4.854 1.00 0.00 O ATOM 304 OD2 ASP A 67 -7.383 -5.007 -3.984 1.00 0.00 O ATOM 0 H ASP A 67 -8.158 -5.477 -9.244 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.804 -4.299 -7.288 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -9.276 -6.192 -6.218 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.761 -6.845 -5.627 1.00 0.00 H new ATOM 309 N TYR A 68 -5.428 -4.332 -6.635 1.00 0.00 N ATOM 310 CA TYR A 68 -3.979 -4.359 -6.420 1.00 0.00 C ATOM 311 C TYR A 68 -3.696 -4.978 -5.022 1.00 0.00 C ATOM 312 O TYR A 68 -4.583 -5.547 -4.400 1.00 0.00 O ATOM 313 CB TYR A 68 -3.466 -2.928 -6.382 1.00 0.00 C ATOM 314 CG TYR A 68 -4.193 -2.127 -5.296 1.00 0.00 C ATOM 315 CD1 TYR A 68 -5.498 -1.663 -5.515 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.687 -2.063 -3.991 1.00 0.00 C ATOM 317 CE1 TYR A 68 -6.314 -1.277 -4.425 1.00 0.00 C ATOM 318 CE2 TYR A 68 -4.518 -1.746 -2.901 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.841 -1.361 -3.120 1.00 0.00 C ATOM 320 OH TYR A 68 -6.678 -1.098 -2.053 1.00 0.00 O ATOM 0 H TYR A 68 -5.886 -3.430 -6.505 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.500 -4.932 -7.214 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -2.393 -2.925 -6.188 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -3.616 -2.456 -7.353 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.883 -1.600 -6.522 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.639 -2.261 -3.819 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -7.314 -0.913 -4.609 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.132 -1.801 -1.894 1.00 0.00 H new ATOM 0 HH TYR A 68 -6.182 -1.205 -1.214 1.00 0.00 H new ATOM 330 N THR A 69 -2.445 -4.900 -4.601 1.00 0.00 N ATOM 331 CA THR A 69 -2.192 -5.313 -3.227 1.00 0.00 C ATOM 332 C THR A 69 -1.368 -4.243 -2.512 1.00 0.00 C ATOM 333 O THR A 69 -0.371 -3.739 -3.077 1.00 0.00 O ATOM 334 CB THR A 69 -1.380 -6.640 -3.226 1.00 0.00 C ATOM 335 OG1 THR A 69 -0.498 -6.456 -4.341 1.00 0.00 O ATOM 336 CG2 THR A 69 -2.325 -7.782 -3.428 1.00 0.00 C ATOM 0 H THR A 69 -1.641 -4.580 -5.141 1.00 0.00 H new ATOM 0 HA THR A 69 -3.145 -5.453 -2.717 1.00 0.00 H new ATOM 0 HB THR A 69 -0.838 -6.859 -2.306 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.029 -5.600 -4.249 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.768 -8.719 -3.429 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.057 -7.796 -2.620 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.839 -7.664 -4.382 1.00 0.00 H new ATOM 344 N CYS A 70 -1.758 -3.946 -1.280 1.00 0.00 N ATOM 345 CA CYS A 70 -1.002 -2.797 -0.674 1.00 0.00 C ATOM 346 C CYS A 70 0.011 -3.305 0.317 1.00 0.00 C ATOM 347 O CYS A 70 -0.303 -4.023 1.271 1.00 0.00 O ATOM 348 CB CYS A 70 -1.987 -1.900 0.123 1.00 0.00 C ATOM 349 SG CYS A 70 -2.655 -0.461 -0.769 1.00 0.00 S ATOM 0 H CYS A 70 -2.485 -4.395 -0.723 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.515 -2.248 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -2.822 -2.517 0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -1.479 -1.543 1.019 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.684 0.344 -1.083 1.00 0.00 H new ATOM 354 N THR A 71 1.256 -2.838 0.155 1.00 0.00 N ATOM 355 CA THR A 71 2.190 -3.116 1.251 1.00 0.00 C ATOM 356 C THR A 71 2.378 -1.811 2.055 1.00 0.00 C ATOM 357 O THR A 71 1.840 -0.741 1.697 1.00 0.00 O ATOM 358 CB THR A 71 3.557 -3.547 0.603 1.00 0.00 C ATOM 359 OG1 THR A 71 3.171 -4.644 -0.237 1.00 0.00 O ATOM 360 CG2 THR A 71 4.531 -3.975 1.702 1.00 0.00 C ATOM 0 H THR A 71 1.616 -2.315 -0.643 1.00 0.00 H new ATOM 0 HA THR A 71 1.824 -3.902 1.911 1.00 0.00 H new ATOM 0 HB THR A 71 4.068 -2.761 0.047 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.960 -4.995 -0.700 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.478 -4.274 1.253 1.00 0.00 H new ATOM 0 HG22 THR A 71 4.700 -3.141 2.384 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.110 -4.816 2.254 1.00 0.00 H new ATOM 368 N CYS A 72 3.083 -1.893 3.178 1.00 0.00 N ATOM 369 CA CYS A 72 3.059 -0.676 4.062 1.00 0.00 C ATOM 370 C CYS A 72 4.489 -0.186 4.319 1.00 0.00 C ATOM 371 O CYS A 72 4.744 1.013 4.378 1.00 0.00 O ATOM 372 CB CYS A 72 2.423 -1.055 5.394 1.00 0.00 C ATOM 373 SG CYS A 72 0.623 -1.224 5.424 1.00 0.00 S ATOM 0 H CYS A 72 3.634 -2.690 3.498 1.00 0.00 H new ATOM 0 HA CYS A 72 2.489 0.116 3.575 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.858 -2.000 5.721 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.705 -0.303 6.131 1.00 0.00 H new ATOM 378 N ALA A 73 5.318 -1.135 4.696 1.00 0.00 N ATOM 379 CA ALA A 73 6.711 -0.818 4.942 1.00 0.00 C ATOM 380 C ALA A 73 7.046 -1.154 6.402 1.00 0.00 C ATOM 381 O ALA A 73 6.167 -1.476 7.190 1.00 0.00 O ATOM 382 CB ALA A 73 6.959 0.585 4.756 1.00 0.00 C ATOM 0 H ALA A 73 5.062 -2.112 4.837 1.00 0.00 H new ATOM 0 HA ALA A 73 7.320 -1.394 4.245 1.00 0.00 H new ATOM 0 HB1 ALA A 73 8.011 0.797 4.947 1.00 0.00 H new ATOM 0 HB2 ALA A 73 6.712 0.866 3.732 1.00 0.00 H new ATOM 0 HB3 ALA A 73 6.342 1.158 5.448 1.00 0.00 H new ATOM 388 N GLU A 74 8.333 -1.212 6.717 1.00 0.00 N ATOM 389 CA GLU A 74 8.626 -1.603 8.108 1.00 0.00 C ATOM 390 C GLU A 74 7.945 -0.646 9.111 1.00 0.00 C ATOM 391 O GLU A 74 8.261 0.538 9.164 1.00 0.00 O ATOM 392 CB GLU A 74 10.114 -1.535 8.348 1.00 0.00 C ATOM 393 CG GLU A 74 10.478 -2.019 9.748 1.00 0.00 C ATOM 394 CD GLU A 74 11.999 -2.081 9.893 1.00 0.00 C ATOM 395 OE1 GLU A 74 12.546 -1.029 10.131 1.00 0.00 O ATOM 396 OE2 GLU A 74 12.498 -3.164 9.656 1.00 0.00 O ATOM 0 H GLU A 74 9.127 -1.017 6.107 1.00 0.00 H new ATOM 0 HA GLU A 74 8.249 -2.615 8.255 1.00 0.00 H new ATOM 0 HB2 GLU A 74 10.631 -2.143 7.606 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.458 -0.509 8.216 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.059 -1.346 10.496 1.00 0.00 H new ATOM 0 HG3 GLU A 74 10.046 -3.003 9.927 1.00 0.00 H new ATOM 403 N GLY A 75 7.106 -1.213 9.987 1.00 0.00 N ATOM 404 CA GLY A 75 6.505 -0.291 10.962 1.00 0.00 C ATOM 405 C GLY A 75 5.395 0.520 10.344 1.00 0.00 C ATOM 406 O GLY A 75 5.153 1.670 10.701 1.00 0.00 O ATOM 0 H GLY A 75 6.846 -2.198 10.047 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.116 -0.858 11.808 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.272 0.378 11.352 1.00 0.00 H new ATOM 410 N PHE A 76 4.681 -0.133 9.430 1.00 0.00 N ATOM 411 CA PHE A 76 3.447 0.520 9.017 1.00 0.00 C ATOM 412 C PHE A 76 2.387 -0.535 8.774 1.00 0.00 C ATOM 413 O PHE A 76 2.683 -1.619 8.250 1.00 0.00 O ATOM 414 CB PHE A 76 3.665 1.264 7.718 1.00 0.00 C ATOM 415 CG PHE A 76 4.765 2.294 7.880 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.530 3.476 8.565 1.00 0.00 C ATOM 417 CD2 PHE A 76 6.053 1.983 7.521 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.558 4.355 8.862 1.00 0.00 C ATOM 419 CE2 PHE A 76 7.099 2.877 7.739 1.00 0.00 C ATOM 420 CZ PHE A 76 6.843 4.089 8.394 1.00 0.00 C ATOM 0 H PHE A 76 4.906 -1.029 8.997 1.00 0.00 H new ATOM 0 HA PHE A 76 3.137 1.214 9.798 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.929 0.561 6.928 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.741 1.754 7.412 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.523 3.717 8.874 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.259 1.028 7.061 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.365 5.239 9.451 1.00 0.00 H new ATOM 0 HE2 PHE A 76 8.098 2.638 7.406 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.634 4.810 8.535 1.00 0.00 H new ATOM 430 N GLU A 77 1.112 -0.145 8.997 1.00 0.00 N ATOM 431 CA GLU A 77 0.054 -1.192 8.749 1.00 0.00 C ATOM 432 C GLU A 77 -1.284 -0.516 8.448 1.00 0.00 C ATOM 433 O GLU A 77 -1.416 0.707 8.597 1.00 0.00 O ATOM 434 CB GLU A 77 -0.166 -2.058 10.002 1.00 0.00 C ATOM 435 CG GLU A 77 1.040 -2.134 10.926 1.00 0.00 C ATOM 436 CD GLU A 77 0.690 -3.030 12.124 1.00 0.00 C ATOM 437 OE1 GLU A 77 0.722 -4.239 11.918 1.00 0.00 O ATOM 438 OE2 GLU A 77 0.225 -2.453 13.082 1.00 0.00 O ATOM 0 H GLU A 77 0.796 0.773 9.312 1.00 0.00 H new ATOM 0 HA GLU A 77 0.393 -1.805 7.914 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.013 -1.661 10.561 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -0.435 -3.067 9.690 1.00 0.00 H new ATOM 0 HG2 GLU A 77 1.900 -2.537 10.392 1.00 0.00 H new ATOM 0 HG3 GLU A 77 1.317 -1.137 11.269 1.00 0.00 H new ATOM 445 N GLY A 78 -2.303 -1.321 8.177 1.00 0.00 N ATOM 446 CA GLY A 78 -3.567 -0.646 7.957 1.00 0.00 C ATOM 447 C GLY A 78 -3.953 -0.725 6.479 1.00 0.00 C ATOM 448 O GLY A 78 -3.284 -1.363 5.662 1.00 0.00 O ATOM 0 H GLY A 78 -2.290 -2.339 8.109 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.344 -1.104 8.569 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.490 0.396 8.266 1.00 0.00 H new ATOM 452 N LYS A 79 -5.115 -0.142 6.203 1.00 0.00 N ATOM 453 CA LYS A 79 -5.524 -0.194 4.785 1.00 0.00 C ATOM 454 C LYS A 79 -4.468 0.528 3.962 1.00 0.00 C ATOM 455 O LYS A 79 -3.750 -0.083 3.158 1.00 0.00 O ATOM 456 CB LYS A 79 -6.863 0.533 4.648 1.00 0.00 C ATOM 457 CG LYS A 79 -7.426 0.372 3.240 1.00 0.00 C ATOM 458 CD LYS A 79 -8.766 1.081 3.135 1.00 0.00 C ATOM 459 CE LYS A 79 -9.274 0.996 1.707 1.00 0.00 C ATOM 460 NZ LYS A 79 -10.537 1.739 1.570 1.00 0.00 N ATOM 0 H LYS A 79 -5.741 0.328 6.857 1.00 0.00 H new ATOM 0 HA LYS A 79 -5.624 -1.223 4.441 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -7.572 0.138 5.375 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.732 1.591 4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -6.729 0.784 2.511 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -7.545 -0.686 3.005 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -9.485 0.625 3.816 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -8.662 2.124 3.434 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -8.529 1.403 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -9.426 -0.047 1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -10.874 1.673 0.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -11.250 1.333 2.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -10.381 2.737 1.816 1.00 0.00 H new ATOM 474 N ASN A 80 -4.319 1.773 4.267 1.00 0.00 N ATOM 475 CA ASN A 80 -3.256 2.496 3.570 1.00 0.00 C ATOM 476 C ASN A 80 -1.893 2.187 4.175 1.00 0.00 C ATOM 477 O ASN A 80 -0.864 2.477 3.559 1.00 0.00 O ATOM 478 CB ASN A 80 -3.463 3.929 3.815 1.00 0.00 C ATOM 479 CG ASN A 80 -4.339 4.513 2.748 1.00 0.00 C ATOM 480 OD1 ASN A 80 -4.864 3.843 1.849 1.00 0.00 O ATOM 481 ND2 ASN A 80 -4.243 5.775 2.695 1.00 0.00 N ATOM 0 H ASN A 80 -4.868 2.302 4.945 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.283 2.214 2.517 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.921 4.076 4.793 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.503 4.445 3.831 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.607 6.281 1.887 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -3.802 6.286 3.460 1.00 0.00 H new ATOM 488 N CYS A 81 -1.902 1.719 5.412 1.00 0.00 N ATOM 489 CA CYS A 81 -0.631 1.740 6.121 1.00 0.00 C ATOM 490 C CYS A 81 -0.534 3.067 6.909 1.00 0.00 C ATOM 491 O CYS A 81 0.559 3.558 7.225 1.00 0.00 O ATOM 492 CB CYS A 81 0.537 1.653 5.153 1.00 0.00 C ATOM 493 SG CYS A 81 0.363 0.389 3.864 1.00 0.00 S ATOM 0 H CYS A 81 -2.706 1.347 5.917 1.00 0.00 H new ATOM 0 HA CYS A 81 -0.585 0.882 6.792 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.668 2.624 4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.446 1.452 5.720 1.00 0.00 H new ATOM 498 N GLU A 82 -1.700 3.604 7.266 1.00 0.00 N ATOM 499 CA GLU A 82 -1.628 4.871 7.971 1.00 0.00 C ATOM 500 C GLU A 82 -0.829 4.715 9.290 1.00 0.00 C ATOM 501 O GLU A 82 -0.416 5.705 9.891 1.00 0.00 O ATOM 502 CB GLU A 82 -3.048 5.263 8.337 1.00 0.00 C ATOM 503 CG GLU A 82 -3.755 4.227 9.191 1.00 0.00 C ATOM 504 CD GLU A 82 -5.197 4.631 9.435 1.00 0.00 C ATOM 505 OE1 GLU A 82 -6.000 4.288 8.565 1.00 0.00 O ATOM 506 OE2 GLU A 82 -5.384 5.370 10.392 1.00 0.00 O ATOM 0 H GLU A 82 -2.629 3.219 7.096 1.00 0.00 H new ATOM 0 HA GLU A 82 -1.140 5.614 7.341 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.029 6.213 8.871 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -3.621 5.423 7.423 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.722 3.256 8.696 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.236 4.117 10.143 1.00 0.00 H new ATOM 513 N PHE A 83 -0.707 3.466 9.769 1.00 0.00 N ATOM 514 CA PHE A 83 -0.127 3.349 11.110 1.00 0.00 C ATOM 515 C PHE A 83 1.363 3.431 11.053 1.00 0.00 C ATOM 516 O PHE A 83 1.958 3.514 9.977 1.00 0.00 O ATOM 517 CB PHE A 83 -0.484 1.973 11.701 1.00 0.00 C ATOM 518 CG PHE A 83 -1.878 1.991 12.254 1.00 0.00 C ATOM 519 CD1 PHE A 83 -2.163 2.700 13.408 1.00 0.00 C ATOM 520 CD2 PHE A 83 -2.917 1.373 11.578 1.00 0.00 C ATOM 521 CE1 PHE A 83 -3.447 2.838 13.861 1.00 0.00 C ATOM 522 CE2 PHE A 83 -4.210 1.471 12.030 1.00 0.00 C ATOM 523 CZ PHE A 83 -4.491 2.205 13.182 1.00 0.00 C ATOM 0 H PHE A 83 -0.974 2.601 9.300 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.523 4.161 11.719 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.401 1.206 10.931 1.00 0.00 H new ATOM 0 HB3 PHE A 83 0.224 1.713 12.488 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -1.355 3.154 13.963 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -2.707 0.806 10.683 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -3.652 3.433 14.739 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -5.009 0.980 11.494 1.00 0.00 H new ATOM 0 HZ PHE A 83 -5.505 2.283 13.545 1.00 0.00 H new ATOM 533 N SER A 84 1.959 3.386 12.229 1.00 0.00 N ATOM 534 CA SER A 84 3.393 3.153 12.189 1.00 0.00 C ATOM 535 C SER A 84 3.754 2.108 13.283 1.00 0.00 C ATOM 536 O SER A 84 4.812 2.197 13.905 1.00 0.00 O ATOM 537 CB SER A 84 4.127 4.443 12.472 1.00 0.00 C ATOM 538 OG SER A 84 3.709 5.434 11.545 1.00 0.00 O ATOM 0 H SER A 84 1.525 3.496 13.146 1.00 0.00 H new ATOM 0 HA SER A 84 3.681 2.786 11.204 1.00 0.00 H new ATOM 0 HB2 SER A 84 3.925 4.774 13.491 1.00 0.00 H new ATOM 0 HB3 SER A 84 5.203 4.287 12.395 1.00 0.00 H new ATOM 0 HG SER A 84 3.906 5.133 10.633 1.00 0.00 H new ATOM 544 N THR A 85 2.873 1.097 13.412 1.00 0.00 N ATOM 545 CA THR A 85 3.091 0.142 14.559 1.00 0.00 C ATOM 546 C THR A 85 3.438 0.913 15.813 1.00 0.00 C ATOM 547 O THR A 85 4.087 0.392 16.731 1.00 0.00 O ATOM 548 CB THR A 85 4.200 -0.820 14.185 1.00 0.00 C ATOM 549 OG1 THR A 85 5.362 -0.002 14.157 1.00 0.00 O ATOM 550 CG2 THR A 85 3.869 -1.380 12.831 1.00 0.00 C ATOM 0 H THR A 85 2.071 0.913 12.809 1.00 0.00 H new ATOM 0 HA THR A 85 2.181 -0.424 14.757 1.00 0.00 H new ATOM 0 HB THR A 85 4.336 -1.663 14.863 1.00 0.00 H new ATOM 0 HG1 THR A 85 5.108 0.933 14.304 1.00 0.00 H new ATOM 0 HG21 THR A 85 4.647 -2.080 12.526 1.00 0.00 H new ATOM 0 HG22 THR A 85 2.912 -1.899 12.876 1.00 0.00 H new ATOM 0 HG23 THR A 85 3.807 -0.568 12.107 1.00 0.00 H new ATOM 558 N ARG A 86 2.899 2.093 15.853 1.00 0.00 N ATOM 559 CA ARG A 86 3.111 2.893 17.073 1.00 0.00 C ATOM 560 C ARG A 86 4.633 3.200 17.229 1.00 0.00 C ATOM 561 O ARG A 86 5.021 4.264 16.739 1.00 0.00 O ATOM 562 CB ARG A 86 2.632 2.161 18.287 1.00 0.00 C ATOM 563 CG ARG A 86 2.756 2.990 19.533 1.00 0.00 C ATOM 564 CD ARG A 86 1.822 4.179 19.524 1.00 0.00 C ATOM 565 NE ARG A 86 1.953 4.952 20.827 1.00 0.00 N ATOM 566 CZ ARG A 86 1.412 6.029 21.010 1.00 0.00 C ATOM 567 NH1 ARG A 86 0.583 6.630 20.100 1.00 0.00 N ATOM 568 NH2 ARG A 86 1.625 6.808 22.125 1.00 0.00 N ATOM 569 OXT ARG A 86 5.317 2.345 17.761 1.00 0.00 O ATOM 0 H ARG A 86 2.339 2.525 15.118 1.00 0.00 H new ATOM 0 HA ARG A 86 2.544 3.819 16.980 1.00 0.00 H new ATOM 0 HB2 ARG A 86 1.591 1.871 18.147 1.00 0.00 H new ATOM 0 HB3 ARG A 86 3.206 1.242 18.405 1.00 0.00 H new ATOM 0 HG2 ARG A 86 2.542 2.369 20.403 1.00 0.00 H new ATOM 0 HG3 ARG A 86 3.784 3.338 19.635 1.00 0.00 H new ATOM 0 HD2 ARG A 86 2.055 4.829 18.681 1.00 0.00 H new ATOM 0 HD3 ARG A 86 0.793 3.843 19.392 1.00 0.00 H new ATOM 0 HE ARG A 86 2.516 4.553 21.578 1.00 0.00 H new ATOM 0 HH11 ARG A 86 0.388 6.174 19.209 1.00 0.00 H new ATOM 0 HH12 ARG A 86 0.161 7.533 20.314 1.00 0.00 H new ATOM 0 HH21 ARG A 86 2.265 6.492 22.853 1.00 0.00 H new ATOM 0 HH22 ARG A 86 1.143 7.702 22.223 1.00 0.00 H new TER 583 ARG A 86 HETATM 584 O OH A 87 -0.179 -4.144 -11.870 1.00 0.00 O