USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=13 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 72 CYS SG : rot -54:sc= -14.1! USER MOD Set 1.2: A 81 CYS SG : rot -51:sc= -13.5! USER MOD Set 2.1: A 55 CYS SG : rot -50:sc= -10.7! USER MOD Set 2.2: A 70 CYS SG : rot -31:sc= -14.2! USER MOD Single : A 45 LYS NZ :NH3+ 162:sc= -0.0366 (180deg=-0.358) USER MOD Single : A 49 GLN : amide:sc= -1.23 K(o=-1.2,f=-4.6!) USER MOD Single : A 53 HIS : no HD1:sc= 0.0863 K(o=0.086,f=-1.2) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.459 F(o=-1.7,f=-0.46) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.0859 X(o=-0.086,f=-0.29) 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 180:sc= -0.319 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ -162:sc= -0.0167 (180deg=-0.25) USER MOD Single : A 80 ASN :FLIP amide:sc= -1.08 F(o=-2.4!,f=-1.1) USER MOD Single : A 84 SER OG : rot -52:sc= 0.491 USER MOD Single : A 85 THR OG1 : rot 3:sc= -0.784! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 45 -11.400 -4.270 -18.168 1.00 0.00 N ATOM 2 CA LYS A 45 -11.768 -2.948 -18.658 1.00 0.00 C ATOM 3 C LYS A 45 -11.443 -1.877 -17.671 1.00 0.00 C ATOM 4 O LYS A 45 -10.837 -0.887 -17.854 1.00 0.00 O ATOM 5 CB LYS A 45 -13.287 -2.913 -18.950 1.00 0.00 C ATOM 6 CG LYS A 45 -13.699 -1.627 -19.677 1.00 0.00 C ATOM 7 CD LYS A 45 -15.155 -1.747 -20.075 1.00 0.00 C ATOM 8 CE LYS A 45 -15.617 -0.491 -20.761 1.00 0.00 C ATOM 9 NZ LYS A 45 -14.883 -0.315 -22.034 1.00 0.00 N ATOM 0 HA LYS A 45 -11.194 -2.761 -19.566 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -13.560 -3.777 -19.556 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.839 -2.994 -18.014 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.553 -0.762 -19.030 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.076 -1.474 -20.559 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.288 -2.601 -20.739 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.766 -1.932 -19.191 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -16.689 -0.544 -20.953 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.451 0.370 -20.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.396 0.356 -22.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -13.931 0.054 -21.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -14.806 -1.231 -22.520 1.00 0.00 H new ATOM 24 N ASP A 46 -11.890 -2.186 -16.316 1.00 0.00 N ATOM 25 CA ASP A 46 -11.530 -1.225 -15.331 1.00 0.00 C ATOM 26 C ASP A 46 -10.142 -1.586 -14.763 1.00 0.00 C ATOM 27 O ASP A 46 -9.656 -2.723 -14.983 1.00 0.00 O ATOM 28 CB ASP A 46 -12.550 -1.346 -14.171 1.00 0.00 C ATOM 29 CG ASP A 46 -13.982 -1.093 -14.668 1.00 0.00 C ATOM 30 OD1 ASP A 46 -14.572 -2.073 -15.148 1.00 0.00 O ATOM 31 OD2 ASP A 46 -14.363 0.073 -14.710 1.00 0.00 O ATOM 0 H ASP A 46 -12.421 -3.001 -16.009 1.00 0.00 H new ATOM 0 HA ASP A 46 -11.518 -0.224 -15.761 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -12.485 -2.340 -13.727 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -12.301 -0.630 -13.387 1.00 0.00 H new ATOM 36 N GLY A 47 -9.507 -0.630 -14.074 1.00 0.00 N ATOM 37 CA GLY A 47 -8.180 -1.031 -13.541 1.00 0.00 C ATOM 38 C GLY A 47 -7.550 0.120 -12.770 1.00 0.00 C ATOM 39 O GLY A 47 -8.031 0.519 -11.695 1.00 0.00 O ATOM 0 H GLY A 47 -9.830 0.318 -13.882 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -8.289 -1.898 -12.889 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.526 -1.329 -14.361 1.00 0.00 H new ATOM 43 N ASP A 48 -6.415 0.610 -13.308 1.00 0.00 N ATOM 44 CA ASP A 48 -5.789 1.732 -12.575 1.00 0.00 C ATOM 45 C ASP A 48 -5.658 1.352 -11.065 1.00 0.00 C ATOM 46 O ASP A 48 -6.291 1.973 -10.187 1.00 0.00 O ATOM 47 CB ASP A 48 -6.656 3.000 -12.703 1.00 0.00 C ATOM 48 CG ASP A 48 -5.853 4.227 -12.264 1.00 0.00 C ATOM 49 OD1 ASP A 48 -5.095 4.700 -13.084 1.00 0.00 O ATOM 50 OD2 ASP A 48 -6.058 4.630 -11.111 1.00 0.00 O ATOM 0 H ASP A 48 -5.950 0.290 -14.158 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.804 1.928 -12.999 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -6.988 3.122 -13.734 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -7.552 2.902 -12.089 1.00 0.00 H new ATOM 55 N GLN A 49 -4.852 0.335 -10.788 1.00 0.00 N ATOM 56 CA GLN A 49 -4.823 -0.087 -9.389 1.00 0.00 C ATOM 57 C GLN A 49 -3.599 0.549 -8.691 1.00 0.00 C ATOM 58 O GLN A 49 -3.456 0.469 -7.465 1.00 0.00 O ATOM 59 CB GLN A 49 -4.658 -1.627 -9.323 1.00 0.00 C ATOM 60 CG GLN A 49 -5.693 -2.373 -10.168 1.00 0.00 C ATOM 61 CD GLN A 49 -5.207 -2.478 -11.658 1.00 0.00 C ATOM 62 OE1 GLN A 49 -4.075 -2.140 -12.009 1.00 0.00 O ATOM 63 NE2 GLN A 49 -6.087 -3.070 -12.481 1.00 0.00 N ATOM 0 H GLN A 49 -4.259 -0.175 -11.443 1.00 0.00 H new ATOM 0 HA GLN A 49 -5.748 0.222 -8.901 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.658 -1.895 -9.663 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.740 -1.952 -8.286 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.855 -3.371 -9.760 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -6.650 -1.853 -10.126 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -7.012 -3.329 -12.138 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.831 -3.261 -13.450 1.00 0.00 H new ATOM 72 N CYS A 50 -2.739 1.191 -9.485 1.00 0.00 N ATOM 73 CA CYS A 50 -1.516 1.669 -8.817 1.00 0.00 C ATOM 74 C CYS A 50 -1.285 3.155 -9.069 1.00 0.00 C ATOM 75 O CYS A 50 -0.580 3.797 -8.298 1.00 0.00 O ATOM 76 CB CYS A 50 -0.307 0.920 -9.376 1.00 0.00 C ATOM 77 SG CYS A 50 1.280 1.232 -8.553 1.00 0.00 S ATOM 0 H CYS A 50 -2.838 1.380 -10.482 1.00 0.00 H new ATOM 0 HA CYS A 50 -1.638 1.495 -7.748 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.514 -0.149 -9.327 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.202 1.177 -10.430 1.00 0.00 H new ATOM 82 N GLU A 51 -1.861 3.687 -10.154 1.00 0.00 N ATOM 83 CA GLU A 51 -1.568 5.129 -10.357 1.00 0.00 C ATOM 84 C GLU A 51 -2.225 5.968 -9.237 1.00 0.00 C ATOM 85 O GLU A 51 -1.875 7.132 -9.023 1.00 0.00 O ATOM 86 CB GLU A 51 -2.175 5.559 -11.686 1.00 0.00 C ATOM 87 CG GLU A 51 -1.715 6.965 -12.054 1.00 0.00 C ATOM 88 CD GLU A 51 -2.001 7.241 -13.527 1.00 0.00 C ATOM 89 OE1 GLU A 51 -1.166 6.792 -14.338 1.00 0.00 O ATOM 90 OE2 GLU A 51 -3.097 7.746 -13.778 1.00 0.00 O ATOM 0 H GLU A 51 -2.461 3.221 -10.835 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.489 5.283 -10.345 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.884 4.858 -12.469 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.263 5.531 -11.621 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.228 7.698 -11.432 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -0.648 7.070 -11.857 1.00 0.00 H new ATOM 97 N GLY A 52 -3.201 5.361 -8.530 1.00 0.00 N ATOM 98 CA GLY A 52 -3.831 6.174 -7.474 1.00 0.00 C ATOM 99 C GLY A 52 -3.090 6.033 -6.170 1.00 0.00 C ATOM 100 O GLY A 52 -3.659 6.179 -5.057 1.00 0.00 O ATOM 0 H GLY A 52 -3.543 4.408 -8.651 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.846 7.221 -7.776 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -4.868 5.865 -7.342 1.00 0.00 H new ATOM 104 N HIS A 53 -1.753 5.925 -6.306 1.00 0.00 N ATOM 105 CA HIS A 53 -0.965 5.795 -5.111 1.00 0.00 C ATOM 106 C HIS A 53 -1.869 5.456 -3.891 1.00 0.00 C ATOM 107 O HIS A 53 -2.241 6.320 -3.132 1.00 0.00 O ATOM 108 CB HIS A 53 -0.271 7.116 -4.862 1.00 0.00 C ATOM 109 CG HIS A 53 -0.092 7.910 -6.161 1.00 0.00 C ATOM 110 ND1 HIS A 53 0.581 7.310 -7.050 1.00 0.00 N ATOM 111 CD2 HIS A 53 -0.074 9.250 -6.178 1.00 0.00 C ATOM 112 CE1 HIS A 53 1.132 8.307 -7.767 1.00 0.00 C ATOM 113 NE2 HIS A 53 0.760 9.517 -7.181 1.00 0.00 N ATOM 0 H HIS A 53 -1.239 5.927 -7.187 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.241 4.990 -5.238 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.851 7.705 -4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 53 0.703 6.936 -4.407 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -0.603 9.940 -5.538 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.753 8.191 -8.643 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.072 10.444 -7.470 1.00 0.00 H new ATOM 122 N PRO A 54 -2.109 4.161 -3.650 1.00 0.00 N ATOM 123 CA PRO A 54 -3.040 3.733 -2.636 1.00 0.00 C ATOM 124 C PRO A 54 -2.308 3.563 -1.299 1.00 0.00 C ATOM 125 O PRO A 54 -2.802 3.977 -0.251 1.00 0.00 O ATOM 126 CB PRO A 54 -3.522 2.382 -3.094 1.00 0.00 C ATOM 127 CG PRO A 54 -2.723 1.983 -4.338 1.00 0.00 C ATOM 128 CD PRO A 54 -1.824 3.164 -4.675 1.00 0.00 C ATOM 0 HA PRO A 54 -3.850 4.450 -2.499 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.388 1.643 -2.304 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.587 2.416 -3.322 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -2.131 1.088 -4.148 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.389 1.754 -5.169 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.773 2.876 -4.663 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.037 3.551 -5.672 1.00 0.00 H new ATOM 136 N CYS A 55 -1.124 2.973 -1.375 1.00 0.00 N ATOM 137 CA CYS A 55 -0.455 2.704 -0.101 1.00 0.00 C ATOM 138 C CYS A 55 0.272 3.957 0.414 1.00 0.00 C ATOM 139 O CYS A 55 1.213 4.429 -0.185 1.00 0.00 O ATOM 140 CB CYS A 55 0.559 1.597 -0.289 1.00 0.00 C ATOM 141 SG CYS A 55 -0.078 0.079 -1.070 1.00 0.00 S ATOM 0 H CYS A 55 -0.636 2.690 -2.224 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.212 2.410 0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.381 1.979 -0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.974 1.338 0.685 1.00 0.00 H new ATOM 0 HG CYS A 55 -1.161 -0.302 -0.459 1.00 0.00 H new ATOM 146 N LEU A 56 -0.213 4.485 1.523 1.00 0.00 N ATOM 147 CA LEU A 56 0.486 5.703 1.995 1.00 0.00 C ATOM 148 C LEU A 56 1.878 5.331 2.644 1.00 0.00 C ATOM 149 O LEU A 56 2.235 4.168 2.818 1.00 0.00 O ATOM 150 CB LEU A 56 -0.357 6.365 3.104 1.00 0.00 C ATOM 151 CG LEU A 56 -1.674 6.891 2.621 1.00 0.00 C ATOM 152 CD1 LEU A 56 -2.532 7.246 3.842 1.00 0.00 C ATOM 153 CD2 LEU A 56 -1.483 8.107 1.751 1.00 0.00 C ATOM 0 H LEU A 56 -1.001 4.149 2.076 1.00 0.00 H new ATOM 0 HA LEU A 56 0.631 6.365 1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.534 5.639 3.897 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.213 7.184 3.543 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.170 6.128 2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.496 7.631 3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -2.687 6.354 4.449 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.023 8.005 4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.454 8.469 1.414 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.983 8.889 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.874 7.844 0.886 1.00 0.00 H new ATOM 165 N ASN A 57 2.605 6.388 3.016 1.00 0.00 N ATOM 166 CA ASN A 57 3.814 6.123 3.867 1.00 0.00 C ATOM 167 C ASN A 57 4.788 5.272 3.119 1.00 0.00 C ATOM 168 O ASN A 57 5.305 4.298 3.668 1.00 0.00 O ATOM 169 CB ASN A 57 3.437 5.414 5.141 1.00 0.00 C ATOM 170 CG ASN A 57 2.605 6.319 6.008 1.00 0.00 C ATOM 171 OD1 ASN A 57 1.328 6.133 5.906 1.00 0.00 O flip ATOM 172 ND2 ASN A 57 3.107 7.103 6.792 1.00 0.00 N flip ATOM 0 H ASN A 57 2.419 7.362 2.778 1.00 0.00 H new ATOM 0 HA ASN A 57 4.263 7.085 4.113 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.880 4.506 4.910 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.336 5.109 5.677 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.121 7.209 6.829 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.514 7.654 7.412 1.00 0.00 H new ATOM 179 N GLN A 58 5.117 5.655 1.897 1.00 0.00 N ATOM 180 CA GLN A 58 6.161 4.946 1.271 1.00 0.00 C ATOM 181 C GLN A 58 5.890 3.415 1.277 1.00 0.00 C ATOM 182 O GLN A 58 6.894 2.625 1.190 1.00 0.00 O ATOM 183 CB GLN A 58 7.542 5.244 1.930 1.00 0.00 C ATOM 184 CG GLN A 58 8.688 4.883 0.961 1.00 0.00 C ATOM 185 CD GLN A 58 10.068 4.960 1.713 1.00 0.00 C ATOM 186 OE1 GLN A 58 10.772 5.973 1.725 1.00 0.00 O ATOM 187 NE2 GLN A 58 10.231 3.951 2.564 1.00 0.00 N ATOM 0 H GLN A 58 4.691 6.412 1.363 1.00 0.00 H new ATOM 0 HA GLN A 58 6.196 5.290 0.237 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.604 6.298 2.200 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.643 4.672 2.852 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.537 3.880 0.562 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.688 5.567 0.112 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.621 3.135 2.511 1.00 0.00 H new ATOM 0 HE22 GLN A 58 10.966 3.993 3.270 1.00 0.00 H new ATOM 196 N GLY A 59 4.631 3.008 1.296 1.00 0.00 N ATOM 197 CA GLY A 59 4.465 1.499 1.200 1.00 0.00 C ATOM 198 C GLY A 59 4.667 1.039 -0.212 1.00 0.00 C ATOM 199 O GLY A 59 5.479 1.562 -0.980 1.00 0.00 O ATOM 0 H GLY A 59 3.789 3.580 1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.182 1.006 1.856 1.00 0.00 H new ATOM 0 HA3 GLY A 59 3.471 1.214 1.543 1.00 0.00 H new ATOM 203 N HIS A 60 3.995 -0.046 -0.556 1.00 0.00 N ATOM 204 CA HIS A 60 4.250 -0.519 -1.945 1.00 0.00 C ATOM 205 C HIS A 60 2.947 -0.999 -2.528 1.00 0.00 C ATOM 206 O HIS A 60 2.140 -1.683 -1.876 1.00 0.00 O ATOM 207 CB HIS A 60 5.233 -1.691 -1.912 1.00 0.00 C ATOM 208 CG HIS A 60 5.926 -1.836 -3.248 1.00 0.00 C ATOM 209 ND1 HIS A 60 6.662 -0.852 -3.566 1.00 0.00 N ATOM 210 CD2 HIS A 60 5.437 -2.602 -4.250 1.00 0.00 C ATOM 211 CE1 HIS A 60 6.700 -0.892 -4.906 1.00 0.00 C ATOM 212 NE2 HIS A 60 5.844 -1.912 -5.328 1.00 0.00 N ATOM 0 H HIS A 60 3.338 -0.578 0.015 1.00 0.00 H new ATOM 0 HA HIS A 60 4.666 0.291 -2.544 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.972 -1.532 -1.127 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.703 -2.612 -1.668 1.00 0.00 H new ATOM 0 HD2 HIS A 60 4.872 -3.521 -4.197 1.00 0.00 H new ATOM 0 HE1 HIS A 60 7.288 -0.250 -5.545 1.00 0.00 H new ATOM 0 HE2 HIS A 60 5.573 -2.101 -6.293 1.00 0.00 H new ATOM 221 N CYS A 61 2.697 -0.586 -3.791 1.00 0.00 N ATOM 222 CA CYS A 61 1.470 -1.108 -4.410 1.00 0.00 C ATOM 223 C CYS A 61 1.824 -2.022 -5.587 1.00 0.00 C ATOM 224 O CYS A 61 2.637 -1.671 -6.464 1.00 0.00 O ATOM 225 CB CYS A 61 0.625 0.104 -5.018 1.00 0.00 C ATOM 226 SG CYS A 61 1.439 1.092 -6.262 1.00 0.00 S ATOM 0 H CYS A 61 3.268 0.045 -4.353 1.00 0.00 H new ATOM 0 HA CYS A 61 0.908 -1.649 -3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.291 -0.300 -5.448 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.330 0.760 -4.199 1.00 0.00 H new ATOM 231 N LYS A 62 1.273 -3.248 -5.608 1.00 0.00 N ATOM 232 CA LYS A 62 1.577 -4.131 -6.747 1.00 0.00 C ATOM 233 C LYS A 62 0.432 -4.025 -7.725 1.00 0.00 C ATOM 234 O LYS A 62 -0.370 -3.066 -7.692 1.00 0.00 O ATOM 235 CB LYS A 62 1.633 -5.575 -6.258 1.00 0.00 C ATOM 236 CG LYS A 62 2.768 -5.838 -5.277 1.00 0.00 C ATOM 237 CD LYS A 62 4.104 -5.788 -6.022 1.00 0.00 C ATOM 238 CE LYS A 62 5.227 -6.241 -5.094 1.00 0.00 C ATOM 239 NZ LYS A 62 6.539 -5.968 -5.732 1.00 0.00 N ATOM 0 H LYS A 62 0.652 -3.633 -4.897 1.00 0.00 H new ATOM 0 HA LYS A 62 2.526 -3.848 -7.203 1.00 0.00 H new ATOM 0 HB2 LYS A 62 0.685 -5.826 -5.782 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.744 -6.237 -7.116 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.755 -5.094 -4.480 1.00 0.00 H new ATOM 0 HG3 LYS A 62 2.638 -6.812 -4.806 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.065 -6.430 -6.902 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.297 -4.775 -6.375 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.159 -5.717 -4.141 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.129 -7.305 -4.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.304 -6.277 -5.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.603 -6.487 -6.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.631 -4.948 -5.914 1.00 0.00 H new ATOM 253 N ASP A 63 0.384 -4.961 -8.650 1.00 0.00 N ATOM 254 CA ASP A 63 -0.667 -4.840 -9.606 1.00 0.00 C ATOM 255 C ASP A 63 -1.041 -6.231 -10.124 1.00 0.00 C ATOM 256 O ASP A 63 -0.175 -7.038 -10.427 1.00 0.00 O ATOM 257 CB ASP A 63 -0.134 -3.987 -10.793 1.00 0.00 C ATOM 258 CG ASP A 63 -1.300 -3.435 -11.566 1.00 0.00 C ATOM 259 OD1 ASP A 63 -2.029 -4.242 -12.151 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.411 -2.238 -11.531 1.00 0.00 O ATOM 0 H ASP A 63 1.016 -5.755 -8.751 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.542 -4.373 -9.154 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.489 -3.174 -10.421 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.493 -4.598 -11.443 1.00 0.00 H new ATOM 264 N GLY A 64 -2.337 -6.448 -10.254 1.00 0.00 N ATOM 265 CA GLY A 64 -2.682 -7.790 -10.687 1.00 0.00 C ATOM 266 C GLY A 64 -4.189 -7.888 -10.914 1.00 0.00 C ATOM 267 O GLY A 64 -4.754 -7.611 -11.991 1.00 0.00 O ATOM 0 H GLY A 64 -3.099 -5.791 -10.087 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.150 -8.034 -11.606 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.370 -8.516 -9.936 1.00 0.00 H new ATOM 271 N ILE A 65 -4.842 -8.384 -9.850 1.00 0.00 N ATOM 272 CA ILE A 65 -6.317 -8.464 -9.972 1.00 0.00 C ATOM 273 C ILE A 65 -6.942 -7.033 -10.140 1.00 0.00 C ATOM 274 O ILE A 65 -6.223 -6.039 -10.222 1.00 0.00 O ATOM 275 CB ILE A 65 -6.861 -9.127 -8.651 1.00 0.00 C ATOM 276 CG1 ILE A 65 -6.181 -10.499 -8.483 1.00 0.00 C ATOM 277 CG2 ILE A 65 -8.381 -9.342 -8.788 1.00 0.00 C ATOM 278 CD1 ILE A 65 -6.567 -11.138 -7.123 1.00 0.00 C ATOM 0 H ILE A 65 -4.430 -8.708 -8.975 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.588 -9.051 -10.850 1.00 0.00 H new ATOM 0 HB ILE A 65 -6.652 -8.488 -7.793 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -6.477 -11.160 -9.298 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -5.099 -10.384 -8.543 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -8.767 -9.801 -7.878 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -8.871 -8.382 -8.946 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -8.581 -9.996 -9.637 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -6.077 -12.106 -7.024 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -6.248 -10.485 -6.311 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -7.648 -11.272 -7.078 1.00 0.00 H new ATOM 290 N GLY A 66 -8.273 -6.968 -10.317 1.00 0.00 N ATOM 291 CA GLY A 66 -8.824 -5.594 -10.385 1.00 0.00 C ATOM 292 C GLY A 66 -8.370 -4.751 -9.167 1.00 0.00 C ATOM 293 O GLY A 66 -8.486 -3.528 -9.131 1.00 0.00 O ATOM 0 H GLY A 66 -8.926 -7.746 -10.407 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -8.497 -5.113 -11.307 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -9.913 -5.636 -10.417 1.00 0.00 H new ATOM 297 N ASP A 67 -7.943 -5.491 -8.150 1.00 0.00 N ATOM 298 CA ASP A 67 -7.372 -4.750 -7.003 1.00 0.00 C ATOM 299 C ASP A 67 -5.899 -5.065 -6.931 1.00 0.00 C ATOM 300 O ASP A 67 -5.445 -6.171 -7.277 1.00 0.00 O ATOM 301 CB ASP A 67 -8.022 -5.200 -5.679 1.00 0.00 C ATOM 302 CG ASP A 67 -8.022 -6.727 -5.541 1.00 0.00 C ATOM 303 OD1 ASP A 67 -8.953 -7.297 -6.079 1.00 0.00 O ATOM 304 OD2 ASP A 67 -7.086 -7.210 -4.937 1.00 0.00 O ATOM 0 H ASP A 67 -7.968 -6.508 -8.080 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.552 -3.684 -7.143 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.484 -4.758 -4.840 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -9.046 -4.830 -5.631 1.00 0.00 H new ATOM 309 N TYR A 68 -5.172 -4.060 -6.500 1.00 0.00 N ATOM 310 CA TYR A 68 -3.749 -4.317 -6.298 1.00 0.00 C ATOM 311 C TYR A 68 -3.554 -4.953 -4.890 1.00 0.00 C ATOM 312 O TYR A 68 -4.513 -5.374 -4.257 1.00 0.00 O ATOM 313 CB TYR A 68 -3.018 -2.972 -6.317 1.00 0.00 C ATOM 314 CG TYR A 68 -3.638 -2.038 -5.247 1.00 0.00 C ATOM 315 CD1 TYR A 68 -4.877 -1.375 -5.484 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.129 -2.033 -3.956 1.00 0.00 C ATOM 317 CE1 TYR A 68 -5.595 -0.802 -4.426 1.00 0.00 C ATOM 318 CE2 TYR A 68 -3.882 -1.501 -2.918 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.076 -0.866 -3.126 1.00 0.00 C ATOM 320 OH TYR A 68 -5.765 -0.329 -2.059 1.00 0.00 O ATOM 0 H TYR A 68 -5.502 -3.118 -6.292 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.367 -4.981 -7.073 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.957 -3.119 -6.117 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -3.096 -2.516 -7.304 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.267 -1.314 -6.489 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.149 -2.442 -3.759 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.541 -0.315 -4.611 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.511 -1.592 -1.908 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.253 -0.468 -1.235 1.00 0.00 H new ATOM 330 N THR A 69 -2.295 -4.974 -4.450 1.00 0.00 N ATOM 331 CA THR A 69 -2.126 -5.456 -3.058 1.00 0.00 C ATOM 332 C THR A 69 -1.117 -4.568 -2.360 1.00 0.00 C ATOM 333 O THR A 69 -0.096 -4.184 -2.925 1.00 0.00 O ATOM 334 CB THR A 69 -1.564 -6.908 -3.073 1.00 0.00 C ATOM 335 OG1 THR A 69 -0.724 -6.929 -4.208 1.00 0.00 O ATOM 336 CG2 THR A 69 -2.715 -7.901 -3.196 1.00 0.00 C ATOM 0 H THR A 69 -1.456 -4.699 -4.960 1.00 0.00 H new ATOM 0 HA THR A 69 -3.087 -5.434 -2.545 1.00 0.00 H new ATOM 0 HB THR A 69 -1.025 -7.184 -2.167 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.319 -7.817 -4.299 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.320 -8.917 -3.206 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.390 -7.783 -2.348 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.259 -7.714 -4.122 1.00 0.00 H new ATOM 344 N CYS A 70 -1.447 -4.190 -1.099 1.00 0.00 N ATOM 345 CA CYS A 70 -0.526 -3.223 -0.488 1.00 0.00 C ATOM 346 C CYS A 70 0.514 -3.934 0.387 1.00 0.00 C ATOM 347 O CYS A 70 0.281 -5.029 0.902 1.00 0.00 O ATOM 348 CB CYS A 70 -1.337 -2.273 0.459 1.00 0.00 C ATOM 349 SG CYS A 70 -2.146 -0.847 -0.313 1.00 0.00 S ATOM 0 H CYS A 70 -2.247 -4.499 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.032 -2.677 -1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -2.101 -2.866 0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.661 -1.904 1.230 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.445 -0.451 -1.334 1.00 0.00 H new ATOM 354 N THR A 71 1.652 -3.267 0.558 1.00 0.00 N ATOM 355 CA THR A 71 2.595 -3.848 1.567 1.00 0.00 C ATOM 356 C THR A 71 3.139 -2.725 2.442 1.00 0.00 C ATOM 357 O THR A 71 3.544 -1.678 1.949 1.00 0.00 O ATOM 358 CB THR A 71 3.777 -4.519 0.831 1.00 0.00 C ATOM 359 OG1 THR A 71 3.152 -5.564 0.087 1.00 0.00 O ATOM 360 CG2 THR A 71 4.775 -5.086 1.819 1.00 0.00 C ATOM 0 H THR A 71 1.944 -2.414 0.080 1.00 0.00 H new ATOM 0 HA THR A 71 2.071 -4.582 2.179 1.00 0.00 H new ATOM 0 HB THR A 71 4.338 -3.825 0.205 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.831 -6.054 -0.422 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.598 -5.553 1.278 1.00 0.00 H new ATOM 0 HG22 THR A 71 5.163 -4.283 2.446 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.284 -5.831 2.446 1.00 0.00 H new ATOM 368 N CYS A 72 3.083 -2.944 3.782 1.00 0.00 N ATOM 369 CA CYS A 72 3.595 -1.838 4.608 1.00 0.00 C ATOM 370 C CYS A 72 4.937 -2.258 5.202 1.00 0.00 C ATOM 371 O CYS A 72 5.148 -3.409 5.555 1.00 0.00 O ATOM 372 CB CYS A 72 2.609 -1.571 5.748 1.00 0.00 C ATOM 373 SG CYS A 72 0.880 -1.385 5.274 1.00 0.00 S ATOM 0 H CYS A 72 2.733 -3.773 4.262 1.00 0.00 H new ATOM 0 HA CYS A 72 3.714 -0.939 4.003 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.682 -2.390 6.464 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.922 -0.665 6.267 1.00 0.00 H new ATOM 0 HG CYS A 72 0.778 -0.471 4.355 1.00 0.00 H new ATOM 378 N ALA A 73 5.835 -1.306 5.276 1.00 0.00 N ATOM 379 CA ALA A 73 7.082 -1.659 5.880 1.00 0.00 C ATOM 380 C ALA A 73 6.890 -1.809 7.375 1.00 0.00 C ATOM 381 O ALA A 73 5.841 -1.479 7.920 1.00 0.00 O ATOM 382 CB ALA A 73 8.087 -0.479 5.705 1.00 0.00 C ATOM 0 H ALA A 73 5.735 -0.345 4.948 1.00 0.00 H new ATOM 0 HA ALA A 73 7.443 -2.579 5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 73 9.040 -0.742 6.164 1.00 0.00 H new ATOM 0 HB2 ALA A 73 8.237 -0.283 4.643 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.687 0.414 6.186 1.00 0.00 H new ATOM 388 N GLU A 74 7.922 -2.277 8.038 1.00 0.00 N ATOM 389 CA GLU A 74 7.776 -2.361 9.461 1.00 0.00 C ATOM 390 C GLU A 74 7.406 -1.004 10.050 1.00 0.00 C ATOM 391 O GLU A 74 7.866 0.034 9.581 1.00 0.00 O ATOM 392 CB GLU A 74 9.134 -2.752 10.069 1.00 0.00 C ATOM 393 CG GLU A 74 9.023 -2.984 11.566 1.00 0.00 C ATOM 394 CD GLU A 74 10.405 -3.285 12.150 1.00 0.00 C ATOM 395 OE1 GLU A 74 10.824 -4.421 11.951 1.00 0.00 O ATOM 396 OE2 GLU A 74 10.996 -2.343 12.676 1.00 0.00 O ATOM 0 H GLU A 74 8.811 -2.585 7.645 1.00 0.00 H new ATOM 0 HA GLU A 74 6.997 -3.090 9.683 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.504 -3.656 9.585 1.00 0.00 H new ATOM 0 HB3 GLU A 74 9.862 -1.965 9.874 1.00 0.00 H new ATOM 0 HG2 GLU A 74 8.598 -2.104 12.049 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.346 -3.815 11.765 1.00 0.00 H new ATOM 403 N GLY A 75 6.594 -1.032 11.122 1.00 0.00 N ATOM 404 CA GLY A 75 6.220 0.298 11.641 1.00 0.00 C ATOM 405 C GLY A 75 5.122 0.916 10.806 1.00 0.00 C ATOM 406 O GLY A 75 4.842 2.109 10.914 1.00 0.00 O ATOM 0 H GLY A 75 6.221 -1.852 11.600 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.888 0.209 12.676 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.093 0.951 11.641 1.00 0.00 H new ATOM 410 N PHE A 76 4.568 0.110 9.893 1.00 0.00 N ATOM 411 CA PHE A 76 3.367 0.669 9.227 1.00 0.00 C ATOM 412 C PHE A 76 2.284 -0.403 9.117 1.00 0.00 C ATOM 413 O PHE A 76 2.557 -1.575 8.807 1.00 0.00 O ATOM 414 CB PHE A 76 3.689 1.173 7.882 1.00 0.00 C ATOM 415 CG PHE A 76 4.752 2.258 7.975 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.383 3.579 8.322 1.00 0.00 C ATOM 417 CD2 PHE A 76 6.118 1.964 7.821 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.339 4.552 8.551 1.00 0.00 C ATOM 419 CE2 PHE A 76 7.077 2.954 7.977 1.00 0.00 C ATOM 420 CZ PHE A 76 6.700 4.243 8.366 1.00 0.00 C ATOM 0 H PHE A 76 4.876 -0.822 9.615 1.00 0.00 H new ATOM 0 HA PHE A 76 3.006 1.500 9.833 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.045 0.356 7.254 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.791 1.571 7.409 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.337 3.832 8.410 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.424 0.957 7.579 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.044 5.541 8.869 1.00 0.00 H new ATOM 0 HE2 PHE A 76 8.118 2.729 7.797 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.453 5.001 8.524 1.00 0.00 H new ATOM 430 N GLU A 77 1.054 0.031 9.333 1.00 0.00 N ATOM 431 CA GLU A 77 -0.023 -0.983 9.242 1.00 0.00 C ATOM 432 C GLU A 77 -1.266 -0.288 8.703 1.00 0.00 C ATOM 433 O GLU A 77 -1.218 0.828 8.214 1.00 0.00 O ATOM 434 CB GLU A 77 -0.356 -1.554 10.628 1.00 0.00 C ATOM 435 CG GLU A 77 0.897 -2.124 11.357 1.00 0.00 C ATOM 436 CD GLU A 77 1.434 -3.388 10.624 1.00 0.00 C ATOM 437 OE1 GLU A 77 0.578 -4.079 10.100 1.00 0.00 O ATOM 438 OE2 GLU A 77 2.600 -3.687 10.896 1.00 0.00 O ATOM 0 H GLU A 77 0.774 0.986 9.554 1.00 0.00 H new ATOM 0 HA GLU A 77 0.302 -1.798 8.595 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.804 -0.772 11.241 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -1.101 -2.343 10.523 1.00 0.00 H new ATOM 0 HG2 GLU A 77 1.677 -1.363 11.399 1.00 0.00 H new ATOM 0 HG3 GLU A 77 0.642 -2.376 12.386 1.00 0.00 H new ATOM 445 N GLY A 78 -2.419 -0.973 8.809 1.00 0.00 N ATOM 446 CA GLY A 78 -3.543 -0.383 8.076 1.00 0.00 C ATOM 447 C GLY A 78 -3.460 -0.786 6.604 1.00 0.00 C ATOM 448 O GLY A 78 -2.488 -1.399 6.148 1.00 0.00 O ATOM 0 H GLY A 78 -2.588 -1.833 9.330 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.487 -0.721 8.504 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.521 0.703 8.168 1.00 0.00 H new ATOM 452 N LYS A 79 -4.574 -0.534 5.897 1.00 0.00 N ATOM 453 CA LYS A 79 -4.558 -0.949 4.467 1.00 0.00 C ATOM 454 C LYS A 79 -3.567 -0.084 3.732 1.00 0.00 C ATOM 455 O LYS A 79 -3.022 -0.472 2.689 1.00 0.00 O ATOM 456 CB LYS A 79 -5.950 -0.736 3.857 1.00 0.00 C ATOM 457 CG LYS A 79 -6.056 -1.311 2.456 1.00 0.00 C ATOM 458 CD LYS A 79 -7.301 -0.747 1.749 1.00 0.00 C ATOM 459 CE LYS A 79 -8.577 -1.435 2.273 1.00 0.00 C ATOM 460 NZ LYS A 79 -8.655 -2.830 1.790 1.00 0.00 N ATOM 0 H LYS A 79 -5.426 -0.089 6.240 1.00 0.00 H new ATOM 0 HA LYS A 79 -4.282 -2.001 4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -6.700 -1.201 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.173 0.331 3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -5.161 -1.066 1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -6.116 -2.398 2.504 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -7.366 0.328 1.916 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -7.215 -0.898 0.673 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -8.582 -1.422 3.363 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -9.456 -0.881 1.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -9.631 -3.176 1.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -8.370 -2.868 0.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -8.019 -3.429 2.354 1.00 0.00 H new ATOM 474 N ASN A 80 -3.500 1.167 4.182 1.00 0.00 N ATOM 475 CA ASN A 80 -2.568 2.065 3.480 1.00 0.00 C ATOM 476 C ASN A 80 -1.197 2.032 4.084 1.00 0.00 C ATOM 477 O ASN A 80 -0.286 2.727 3.606 1.00 0.00 O ATOM 478 CB ASN A 80 -3.053 3.463 3.669 1.00 0.00 C ATOM 479 CG ASN A 80 -4.172 3.768 2.698 1.00 0.00 C ATOM 480 OD1 ASN A 80 -4.376 5.013 2.599 1.00 0.00 O flip ATOM 481 ND2 ASN A 80 -4.562 2.946 1.873 1.00 0.00 N flip ATOM 0 H ASN A 80 -4.027 1.564 4.960 1.00 0.00 H new ATOM 0 HA ASN A 80 -2.523 1.749 2.438 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.404 3.598 4.692 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.231 4.163 3.519 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.366 1.954 2.009 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -5.082 3.255 1.052 1.00 0.00 H new ATOM 488 N CYS A 81 -1.047 1.296 5.196 1.00 0.00 N ATOM 489 CA CYS A 81 0.213 1.536 5.922 1.00 0.00 C ATOM 490 C CYS A 81 0.109 2.943 6.587 1.00 0.00 C ATOM 491 O CYS A 81 1.123 3.490 7.079 1.00 0.00 O ATOM 492 CB CYS A 81 1.416 1.547 4.997 1.00 0.00 C ATOM 493 SG CYS A 81 1.370 0.280 3.652 1.00 0.00 S ATOM 0 H CYS A 81 -1.695 0.608 5.580 1.00 0.00 H new ATOM 0 HA CYS A 81 0.351 0.734 6.648 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.499 2.535 4.544 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.316 1.392 5.592 1.00 0.00 H new ATOM 0 HG CYS A 81 1.128 -0.889 4.166 1.00 0.00 H new ATOM 498 N GLU A 82 -1.158 3.437 6.684 1.00 0.00 N ATOM 499 CA GLU A 82 -1.330 4.787 7.220 1.00 0.00 C ATOM 500 C GLU A 82 -0.753 4.849 8.639 1.00 0.00 C ATOM 501 O GLU A 82 -0.283 5.869 9.083 1.00 0.00 O ATOM 502 CB GLU A 82 -2.852 5.079 7.327 1.00 0.00 C ATOM 503 CG GLU A 82 -3.122 6.408 8.038 1.00 0.00 C ATOM 504 CD GLU A 82 -4.555 6.833 7.858 1.00 0.00 C ATOM 505 OE1 GLU A 82 -5.397 6.111 8.361 1.00 0.00 O ATOM 506 OE2 GLU A 82 -4.717 7.787 7.179 1.00 0.00 O ATOM 0 H GLU A 82 -2.012 2.948 6.415 1.00 0.00 H new ATOM 0 HA GLU A 82 -0.828 5.505 6.571 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.289 5.104 6.329 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -3.341 4.270 7.869 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.899 6.308 9.100 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.458 7.177 7.644 1.00 0.00 H new ATOM 513 N PHE A 83 -0.827 3.701 9.346 1.00 0.00 N ATOM 514 CA PHE A 83 -0.333 3.778 10.745 1.00 0.00 C ATOM 515 C PHE A 83 1.164 3.703 10.799 1.00 0.00 C ATOM 516 O PHE A 83 1.801 3.292 9.839 1.00 0.00 O ATOM 517 CB PHE A 83 -0.826 2.539 11.483 1.00 0.00 C ATOM 518 CG PHE A 83 -2.256 2.708 11.886 1.00 0.00 C ATOM 519 CD1 PHE A 83 -2.610 3.621 12.876 1.00 0.00 C ATOM 520 CD2 PHE A 83 -3.251 1.927 11.296 1.00 0.00 C ATOM 521 CE1 PHE A 83 -3.908 3.694 13.348 1.00 0.00 C ATOM 522 CE2 PHE A 83 -4.561 1.994 11.732 1.00 0.00 C ATOM 523 CZ PHE A 83 -4.898 2.861 12.804 1.00 0.00 C ATOM 0 H PHE A 83 -1.182 2.801 9.023 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.684 4.715 11.177 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.723 1.662 10.844 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -0.211 2.365 12.366 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -1.859 4.283 13.282 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -2.993 1.260 10.486 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -4.159 4.391 14.134 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -5.323 1.391 11.260 1.00 0.00 H new ATOM 0 HZ PHE A 83 -5.904 2.880 13.196 1.00 0.00 H new ATOM 533 N SER A 84 1.701 4.070 11.948 1.00 0.00 N ATOM 534 CA SER A 84 3.126 3.857 12.066 1.00 0.00 C ATOM 535 C SER A 84 3.379 3.060 13.354 1.00 0.00 C ATOM 536 O SER A 84 4.357 3.291 14.062 1.00 0.00 O ATOM 537 CB SER A 84 3.834 5.222 12.156 1.00 0.00 C ATOM 538 OG SER A 84 5.266 5.036 12.166 1.00 0.00 O ATOM 0 H SER A 84 1.221 4.482 12.748 1.00 0.00 H new ATOM 0 HA SER A 84 3.508 3.312 11.203 1.00 0.00 H new ATOM 0 HB2 SER A 84 3.546 5.847 11.310 1.00 0.00 H new ATOM 0 HB3 SER A 84 3.521 5.745 13.060 1.00 0.00 H new ATOM 0 HG SER A 84 5.507 4.392 12.864 1.00 0.00 H new ATOM 544 N THR A 85 2.471 2.096 13.623 1.00 0.00 N ATOM 545 CA THR A 85 2.596 1.323 14.915 1.00 0.00 C ATOM 546 C THR A 85 2.849 2.293 16.081 1.00 0.00 C ATOM 547 O THR A 85 3.180 1.888 17.192 1.00 0.00 O ATOM 548 CB THR A 85 3.723 0.319 14.808 1.00 0.00 C ATOM 549 OG1 THR A 85 4.897 1.104 14.838 1.00 0.00 O ATOM 550 CG2 THR A 85 3.555 -0.415 13.495 1.00 0.00 C ATOM 0 H THR A 85 1.690 1.834 13.022 1.00 0.00 H new ATOM 0 HA THR A 85 1.667 0.785 15.103 1.00 0.00 H new ATOM 0 HB THR A 85 3.748 -0.430 15.599 1.00 0.00 H new ATOM 0 HG1 THR A 85 4.658 2.046 14.964 1.00 0.00 H new ATOM 0 HG21 THR A 85 4.353 -1.149 13.384 1.00 0.00 H new ATOM 0 HG22 THR A 85 2.590 -0.923 13.483 1.00 0.00 H new ATOM 0 HG23 THR A 85 3.600 0.298 12.671 1.00 0.00 H new ATOM 558 N ARG A 86 2.441 3.513 15.840 1.00 0.00 N ATOM 559 CA ARG A 86 2.576 4.511 16.970 1.00 0.00 C ATOM 560 C ARG A 86 4.003 4.338 17.608 1.00 0.00 C ATOM 561 O ARG A 86 4.922 4.193 16.818 1.00 0.00 O ATOM 562 CB ARG A 86 1.480 4.217 18.032 1.00 0.00 C ATOM 563 CG ARG A 86 0.013 4.330 17.424 1.00 0.00 C ATOM 564 CD ARG A 86 -0.415 5.792 17.222 1.00 0.00 C ATOM 565 NE ARG A 86 -0.872 6.389 18.476 1.00 0.00 N ATOM 566 CZ ARG A 86 -1.957 7.081 18.623 1.00 0.00 C ATOM 567 NH1 ARG A 86 -2.815 7.317 17.566 1.00 0.00 N ATOM 568 NH2 ARG A 86 -2.221 7.717 19.787 1.00 0.00 N ATOM 569 OXT ARG A 86 4.059 4.259 18.817 1.00 0.00 O ATOM 0 H ARG A 86 2.041 3.858 14.967 1.00 0.00 H new ATOM 0 HA ARG A 86 2.456 5.531 16.606 1.00 0.00 H new ATOM 0 HB2 ARG A 86 1.628 3.216 18.438 1.00 0.00 H new ATOM 0 HB3 ARG A 86 1.583 4.916 18.862 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -0.025 3.806 16.469 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -0.694 3.834 18.089 1.00 0.00 H new ATOM 0 HD2 ARG A 86 0.422 6.367 16.827 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -1.213 5.841 16.481 1.00 0.00 H new ATOM 0 HE ARG A 86 -0.289 6.249 19.302 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -2.601 6.943 16.642 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -3.663 7.865 17.710 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -1.562 7.655 20.563 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -3.079 8.259 19.889 1.00 0.00 H new TER 583 ARG A 86 HETATM 584 O OH A 87 0.663 -4.901 -11.575 1.00 0.00 O