USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=16 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 -36:sc= -17.7! USER MOD Set 1.2: A 81 CYS SG : rot -65:sc= -14.2! USER MOD Set 2.1: A 55 CYS SG : rot -69:sc= -9.19! USER MOD Set 2.2: A 70 CYS SG : rot -28:sc= -12.6! USER MOD Set 3.1: A 50 CYS SG : rot -82:sc= -10.1! USER MOD Set 3.2: A 61 CYS SG : rot 56:sc= -12.2! USER MOD Single : A 45 LYS NZ :NH3+ 156:sc= -0.101 (180deg=-0.614) USER MOD Single : A 49 GLN : amide:sc= -0.139 K(o=-0.14,f=-1.6!) USER MOD Single : A 53 HIS : no HD1:sc= -0.633 X(o=-0.63,f=-0.76) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.148 F(o=-0.92,f=-0.15) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 62 LYS NZ :NH3+ -159:sc= -0.0585 (180deg=-0.473) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 39:sc= 0.0412 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ -158:sc= -0.0836 (180deg=-0.537) USER MOD Single : A 80 ASN :FLIP amide:sc= -1.78! C(o=-5!,f=-1.8!) USER MOD Single : A 84 SER OG : rot 41:sc= 0.527 USER MOD Single : A 85 THR OG1 : rot 180:sc= -0.357 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 45 0.159 0.145 -21.777 1.00 0.00 N ATOM 2 CA LYS A 45 -0.339 0.363 -20.461 1.00 0.00 C ATOM 3 C LYS A 45 -1.657 -0.320 -20.136 1.00 0.00 C ATOM 4 O LYS A 45 -2.562 -0.057 -20.951 1.00 0.00 O ATOM 5 CB LYS A 45 -0.553 1.915 -20.311 1.00 0.00 C ATOM 6 CG LYS A 45 -1.242 2.283 -18.980 1.00 0.00 C ATOM 7 CD LYS A 45 -1.346 3.830 -18.801 1.00 0.00 C ATOM 8 CE LYS A 45 -2.330 4.401 -19.772 1.00 0.00 C ATOM 9 NZ LYS A 45 -3.735 3.886 -19.430 1.00 0.00 N ATOM 0 HA LYS A 45 0.391 -0.065 -19.774 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.411 2.420 -20.371 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.156 2.279 -21.143 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.239 1.844 -18.951 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.682 1.856 -18.148 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.653 4.065 -17.782 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.368 4.287 -18.953 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.309 5.490 -19.731 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.063 4.115 -20.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.447 4.549 -19.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.877 2.951 -19.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -3.834 3.808 -18.398 1.00 0.00 H new ATOM 24 N ASP A 46 -1.549 -1.342 -19.301 1.00 0.00 N ATOM 25 CA ASP A 46 -2.806 -2.041 -19.164 1.00 0.00 C ATOM 26 C ASP A 46 -3.354 -1.902 -17.698 1.00 0.00 C ATOM 27 O ASP A 46 -4.606 -1.894 -17.499 1.00 0.00 O ATOM 28 CB ASP A 46 -2.522 -3.561 -19.460 1.00 0.00 C ATOM 29 CG ASP A 46 -1.993 -3.685 -20.905 1.00 0.00 C ATOM 30 OD1 ASP A 46 -0.785 -3.443 -21.095 1.00 0.00 O ATOM 31 OD2 ASP A 46 -2.817 -4.070 -21.791 1.00 0.00 O ATOM 0 H ASP A 46 -0.735 -1.668 -18.780 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.545 -1.627 -19.849 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.791 -3.955 -18.753 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.432 -4.148 -19.338 1.00 0.00 H new ATOM 36 N GLY A 47 -2.482 -2.099 -16.692 1.00 0.00 N ATOM 37 CA GLY A 47 -3.074 -2.109 -15.380 1.00 0.00 C ATOM 38 C GLY A 47 -2.000 -2.097 -14.373 1.00 0.00 C ATOM 39 O GLY A 47 -1.449 -3.160 -14.032 1.00 0.00 O ATOM 0 H GLY A 47 -1.474 -2.238 -16.760 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.721 -1.241 -15.252 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.698 -2.994 -15.255 1.00 0.00 H new ATOM 43 N ASP A 48 -1.732 -0.890 -13.871 1.00 0.00 N ATOM 44 CA ASP A 48 -0.727 -0.889 -12.818 1.00 0.00 C ATOM 45 C ASP A 48 -1.443 -0.702 -11.421 1.00 0.00 C ATOM 46 O ASP A 48 -0.866 -0.980 -10.391 1.00 0.00 O ATOM 47 CB ASP A 48 0.249 0.314 -12.948 1.00 0.00 C ATOM 48 CG ASP A 48 -0.520 1.620 -13.163 1.00 0.00 C ATOM 49 OD1 ASP A 48 -0.921 1.784 -14.286 1.00 0.00 O ATOM 50 OD2 ASP A 48 -0.541 2.430 -12.204 1.00 0.00 O ATOM 0 H ASP A 48 -2.144 0.004 -14.139 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.183 -1.830 -12.899 1.00 0.00 H new ATOM 0 HB2 ASP A 48 0.860 0.391 -12.049 1.00 0.00 H new ATOM 0 HB3 ASP A 48 0.930 0.147 -13.782 1.00 0.00 H new ATOM 55 N GLN A 49 -2.715 -0.368 -11.490 1.00 0.00 N ATOM 56 CA GLN A 49 -3.476 -0.265 -10.263 1.00 0.00 C ATOM 57 C GLN A 49 -2.676 0.540 -9.216 1.00 0.00 C ATOM 58 O GLN A 49 -3.157 0.740 -8.120 1.00 0.00 O ATOM 59 CB GLN A 49 -3.691 -1.603 -9.743 1.00 0.00 C ATOM 60 CG GLN A 49 -4.695 -2.392 -10.593 1.00 0.00 C ATOM 61 CD GLN A 49 -6.064 -1.919 -10.266 1.00 0.00 C ATOM 62 OE1 GLN A 49 -6.344 -1.240 -9.199 1.00 0.00 O ATOM 63 NE2 GLN A 49 -6.990 -2.490 -10.939 1.00 0.00 N ATOM 0 H GLN A 49 -3.229 -0.170 -12.349 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.424 0.234 -10.463 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.742 -2.138 -9.713 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.054 -1.540 -8.717 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.488 -2.249 -11.654 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.605 -3.459 -10.392 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.757 -3.022 -11.778 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -7.961 -2.413 -10.637 1.00 0.00 H new ATOM 72 N CYS A 50 -1.537 1.107 -9.657 1.00 0.00 N ATOM 73 CA CYS A 50 -0.831 1.924 -8.637 1.00 0.00 C ATOM 74 C CYS A 50 -0.943 3.387 -9.058 1.00 0.00 C ATOM 75 O CYS A 50 -0.226 4.254 -8.561 1.00 0.00 O ATOM 76 CB CYS A 50 0.670 1.546 -8.596 1.00 0.00 C ATOM 77 SG CYS A 50 1.059 -0.112 -8.006 1.00 0.00 S ATOM 0 H CYS A 50 -1.122 1.037 -10.586 1.00 0.00 H new ATOM 0 HA CYS A 50 -1.272 1.752 -7.655 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.078 1.656 -9.601 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.187 2.265 -7.961 1.00 0.00 H new ATOM 0 HG CYS A 50 1.063 -0.120 -6.706 1.00 0.00 H new ATOM 82 N GLU A 51 -1.911 3.692 -9.913 1.00 0.00 N ATOM 83 CA GLU A 51 -2.014 5.112 -10.258 1.00 0.00 C ATOM 84 C GLU A 51 -2.631 5.892 -9.093 1.00 0.00 C ATOM 85 O GLU A 51 -3.548 5.412 -8.409 1.00 0.00 O ATOM 86 CB GLU A 51 -2.900 5.281 -11.474 1.00 0.00 C ATOM 87 CG GLU A 51 -2.760 6.656 -12.085 1.00 0.00 C ATOM 88 CD GLU A 51 -3.698 6.779 -13.277 1.00 0.00 C ATOM 89 OE1 GLU A 51 -3.341 6.228 -14.309 1.00 0.00 O ATOM 90 OE2 GLU A 51 -4.781 7.303 -13.027 1.00 0.00 O ATOM 0 H GLU A 51 -2.577 3.053 -10.346 1.00 0.00 H new ATOM 0 HA GLU A 51 -1.014 5.492 -10.468 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.645 4.526 -12.217 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.939 5.113 -11.192 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.994 7.420 -11.344 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.730 6.822 -12.400 1.00 0.00 H new ATOM 97 N GLY A 52 -2.124 7.098 -8.904 1.00 0.00 N ATOM 98 CA GLY A 52 -2.717 7.851 -7.825 1.00 0.00 C ATOM 99 C GLY A 52 -2.217 7.335 -6.492 1.00 0.00 C ATOM 100 O GLY A 52 -2.986 7.088 -5.561 1.00 0.00 O ATOM 0 H GLY A 52 -1.372 7.542 -9.431 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.470 8.907 -7.930 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.803 7.771 -7.870 1.00 0.00 H new ATOM 104 N HIS A 53 -0.899 7.181 -6.443 1.00 0.00 N ATOM 105 CA HIS A 53 -0.295 6.820 -5.165 1.00 0.00 C ATOM 106 C HIS A 53 -1.354 6.458 -4.124 1.00 0.00 C ATOM 107 O HIS A 53 -1.733 7.287 -3.305 1.00 0.00 O ATOM 108 CB HIS A 53 0.506 8.027 -4.675 1.00 0.00 C ATOM 109 CG HIS A 53 1.004 8.862 -5.877 1.00 0.00 C ATOM 110 ND1 HIS A 53 0.211 9.805 -6.245 1.00 0.00 N ATOM 111 CD2 HIS A 53 1.861 8.392 -6.785 1.00 0.00 C ATOM 112 CE1 HIS A 53 0.511 9.970 -7.540 1.00 0.00 C ATOM 113 NE2 HIS A 53 1.534 9.106 -7.879 1.00 0.00 N ATOM 0 H HIS A 53 -0.256 7.293 -7.227 1.00 0.00 H new ATOM 0 HA HIS A 53 0.342 5.946 -5.302 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.114 8.645 -4.026 1.00 0.00 H new ATOM 0 HB3 HIS A 53 1.355 7.692 -4.079 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.622 7.634 -6.672 1.00 0.00 H new ATOM 0 HE1 HIS A 53 0.030 10.666 -8.211 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.967 9.023 -8.799 1.00 0.00 H new ATOM 122 N PRO A 54 -1.676 5.182 -4.045 1.00 0.00 N ATOM 123 CA PRO A 54 -2.792 4.755 -3.222 1.00 0.00 C ATOM 124 C PRO A 54 -2.324 4.406 -1.830 1.00 0.00 C ATOM 125 O PRO A 54 -2.984 4.735 -0.839 1.00 0.00 O ATOM 126 CB PRO A 54 -3.317 3.493 -3.896 1.00 0.00 C ATOM 127 CG PRO A 54 -2.458 3.216 -5.146 1.00 0.00 C ATOM 128 CD PRO A 54 -1.379 4.279 -5.167 1.00 0.00 C ATOM 0 HA PRO A 54 -3.544 5.538 -3.133 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.270 2.648 -3.209 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.363 3.619 -4.175 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -2.020 2.219 -5.103 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.064 3.259 -6.051 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.390 3.833 -5.058 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.382 4.819 -6.114 1.00 0.00 H new ATOM 136 N CYS A 55 -1.198 3.694 -1.751 1.00 0.00 N ATOM 137 CA CYS A 55 -0.772 3.334 -0.401 1.00 0.00 C ATOM 138 C CYS A 55 -0.113 4.536 0.289 1.00 0.00 C ATOM 139 O CYS A 55 0.504 5.367 -0.343 1.00 0.00 O ATOM 140 CB CYS A 55 0.237 2.221 -0.449 1.00 0.00 C ATOM 141 SG CYS A 55 -0.357 0.698 -1.185 1.00 0.00 S ATOM 0 H CYS A 55 -0.613 3.380 -2.525 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.656 3.018 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.108 2.563 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.573 2.010 0.566 1.00 0.00 H new ATOM 0 HG CYS A 55 -1.236 0.150 -0.399 1.00 0.00 H new ATOM 146 N LEU A 56 -0.224 4.534 1.603 1.00 0.00 N ATOM 147 CA LEU A 56 0.392 5.674 2.300 1.00 0.00 C ATOM 148 C LEU A 56 1.738 5.269 2.911 1.00 0.00 C ATOM 149 O LEU A 56 2.071 4.088 2.987 1.00 0.00 O ATOM 150 CB LEU A 56 -0.507 6.124 3.461 1.00 0.00 C ATOM 151 CG LEU A 56 -1.828 6.732 3.025 1.00 0.00 C ATOM 152 CD1 LEU A 56 -2.731 6.800 4.243 1.00 0.00 C ATOM 153 CD2 LEU A 56 -1.579 8.138 2.455 1.00 0.00 C ATOM 0 H LEU A 56 -0.688 3.831 2.178 1.00 0.00 H new ATOM 0 HA LEU A 56 0.527 6.473 1.571 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.709 5.267 4.103 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.035 6.853 4.064 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.300 6.129 2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.690 7.234 3.961 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -2.888 5.795 4.636 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.264 7.420 5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.526 8.576 2.141 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.125 8.766 3.221 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.909 8.070 1.598 1.00 0.00 H new ATOM 165 N ASN A 57 2.428 6.289 3.446 1.00 0.00 N ATOM 166 CA ASN A 57 3.728 5.953 4.176 1.00 0.00 C ATOM 167 C ASN A 57 4.609 5.013 3.356 1.00 0.00 C ATOM 168 O ASN A 57 4.921 3.888 3.789 1.00 0.00 O ATOM 169 CB ASN A 57 3.425 5.256 5.523 1.00 0.00 C ATOM 170 CG ASN A 57 2.595 6.133 6.422 1.00 0.00 C ATOM 171 OD1 ASN A 57 1.301 5.897 6.320 1.00 0.00 O flip ATOM 172 ND2 ASN A 57 3.082 7.023 7.106 1.00 0.00 N flip ATOM 0 H ASN A 57 2.167 7.275 3.413 1.00 0.00 H new ATOM 0 HA ASN A 57 4.251 6.896 4.336 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.899 4.319 5.339 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.361 5.003 6.022 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.094 7.147 7.137 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.476 7.641 7.645 1.00 0.00 H new ATOM 179 N GLN A 58 5.064 5.536 2.202 1.00 0.00 N ATOM 180 CA GLN A 58 6.004 4.776 1.445 1.00 0.00 C ATOM 181 C GLN A 58 5.567 3.332 1.306 1.00 0.00 C ATOM 182 O GLN A 58 6.383 2.438 1.093 1.00 0.00 O ATOM 183 CB GLN A 58 7.364 4.828 2.169 1.00 0.00 C ATOM 184 CG GLN A 58 7.896 6.244 2.391 1.00 0.00 C ATOM 185 CD GLN A 58 9.334 6.237 2.906 1.00 0.00 C ATOM 186 OE1 GLN A 58 9.588 6.322 4.084 1.00 0.00 O ATOM 187 NE2 GLN A 58 10.240 5.897 1.931 1.00 0.00 N ATOM 0 H GLN A 58 4.797 6.439 1.810 1.00 0.00 H new ATOM 0 HA GLN A 58 6.076 5.202 0.444 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.269 4.331 3.134 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.094 4.263 1.590 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.848 6.801 1.455 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.257 6.764 3.105 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.945 5.847 0.956 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.208 5.694 2.182 1.00 0.00 H new ATOM 196 N GLY A 59 4.236 3.104 1.369 1.00 0.00 N ATOM 197 CA GLY A 59 3.868 1.723 1.168 1.00 0.00 C ATOM 198 C GLY A 59 3.955 1.369 -0.299 1.00 0.00 C ATOM 199 O GLY A 59 3.447 2.041 -1.185 1.00 0.00 O ATOM 0 H GLY A 59 3.491 3.780 1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.527 1.075 1.746 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.855 1.552 1.532 1.00 0.00 H new ATOM 203 N HIS A 60 4.588 0.259 -0.514 1.00 0.00 N ATOM 204 CA HIS A 60 4.730 -0.156 -1.891 1.00 0.00 C ATOM 205 C HIS A 60 3.397 -0.772 -2.381 1.00 0.00 C ATOM 206 O HIS A 60 2.473 -0.971 -1.606 1.00 0.00 O ATOM 207 CB HIS A 60 5.786 -1.239 -1.928 1.00 0.00 C ATOM 208 CG HIS A 60 7.181 -0.623 -1.855 1.00 0.00 C ATOM 209 ND1 HIS A 60 7.563 -0.071 -2.947 1.00 0.00 N ATOM 210 CD2 HIS A 60 8.114 -1.149 -1.073 1.00 0.00 C ATOM 211 CE1 HIS A 60 8.883 -0.253 -2.957 1.00 0.00 C ATOM 212 NE2 HIS A 60 9.222 -0.963 -1.810 1.00 0.00 N ATOM 0 H HIS A 60 4.997 -0.352 0.193 1.00 0.00 H new ATOM 0 HA HIS A 60 4.999 0.693 -2.520 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.641 -1.926 -1.095 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.686 -1.822 -2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 60 8.011 -1.606 -0.100 1.00 0.00 H new ATOM 0 HE1 HIS A 60 9.567 0.089 -3.719 1.00 0.00 H new ATOM 0 HE2 HIS A 60 10.158 -1.289 -1.568 1.00 0.00 H new ATOM 221 N CYS A 61 3.295 -0.969 -3.681 1.00 0.00 N ATOM 222 CA CYS A 61 2.018 -1.503 -4.143 1.00 0.00 C ATOM 223 C CYS A 61 2.246 -2.406 -5.377 1.00 0.00 C ATOM 224 O CYS A 61 2.802 -1.979 -6.394 1.00 0.00 O ATOM 225 CB CYS A 61 1.114 -0.350 -4.562 1.00 0.00 C ATOM 226 SG CYS A 61 1.785 0.706 -5.889 1.00 0.00 S ATOM 0 H CYS A 61 4.008 -0.788 -4.387 1.00 0.00 H new ATOM 0 HA CYS A 61 1.561 -2.077 -3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.158 -0.757 -4.890 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.913 0.271 -3.689 1.00 0.00 H new ATOM 0 HG CYS A 61 2.081 -0.028 -6.920 1.00 0.00 H new ATOM 231 N LYS A 62 1.793 -3.660 -5.278 1.00 0.00 N ATOM 232 CA LYS A 62 2.060 -4.532 -6.462 1.00 0.00 C ATOM 233 C LYS A 62 0.882 -4.407 -7.438 1.00 0.00 C ATOM 234 O LYS A 62 0.379 -3.308 -7.676 1.00 0.00 O ATOM 235 CB LYS A 62 2.166 -5.999 -6.004 1.00 0.00 C ATOM 236 CG LYS A 62 3.324 -6.184 -5.030 1.00 0.00 C ATOM 237 CD LYS A 62 3.437 -7.658 -4.643 1.00 0.00 C ATOM 238 CE LYS A 62 4.659 -7.866 -3.754 1.00 0.00 C ATOM 239 NZ LYS A 62 5.897 -7.571 -4.488 1.00 0.00 N ATOM 0 H LYS A 62 1.293 -4.075 -4.492 1.00 0.00 H new ATOM 0 HA LYS A 62 2.990 -4.227 -6.943 1.00 0.00 H new ATOM 0 HB2 LYS A 62 1.234 -6.304 -5.528 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.308 -6.645 -6.870 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.254 -5.845 -5.486 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.165 -5.575 -4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.536 -7.976 -4.119 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.518 -8.274 -5.539 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.589 -7.223 -2.877 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.681 -8.895 -3.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.698 -8.040 -4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.813 -7.920 -5.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.057 -6.543 -4.500 1.00 0.00 H new ATOM 253 N ASP A 63 0.501 -5.538 -8.064 1.00 0.00 N ATOM 254 CA ASP A 63 -0.585 -5.394 -9.047 1.00 0.00 C ATOM 255 C ASP A 63 -1.482 -6.659 -9.004 1.00 0.00 C ATOM 256 O ASP A 63 -1.060 -7.721 -8.518 1.00 0.00 O ATOM 257 CB ASP A 63 0.067 -5.293 -10.446 1.00 0.00 C ATOM 258 CG ASP A 63 -1.000 -4.886 -11.493 1.00 0.00 C ATOM 259 OD1 ASP A 63 -1.558 -3.847 -11.271 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.138 -5.633 -12.455 1.00 0.00 O ATOM 0 H ASP A 63 0.884 -6.473 -7.927 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.189 -4.513 -8.830 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.873 -4.559 -10.430 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.512 -6.249 -10.720 1.00 0.00 H new ATOM 264 N GLY A 64 -2.710 -6.522 -9.549 1.00 0.00 N ATOM 265 CA GLY A 64 -3.518 -7.749 -9.581 1.00 0.00 C ATOM 266 C GLY A 64 -4.730 -7.552 -10.497 1.00 0.00 C ATOM 267 O GLY A 64 -5.017 -6.463 -11.015 1.00 0.00 O ATOM 0 H GLY A 64 -3.126 -5.673 -9.932 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.914 -8.583 -9.937 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.850 -8.003 -8.574 1.00 0.00 H new ATOM 271 N ILE A 65 -5.435 -8.664 -10.685 1.00 0.00 N ATOM 272 CA ILE A 65 -6.569 -8.567 -11.621 1.00 0.00 C ATOM 273 C ILE A 65 -7.795 -8.142 -10.850 1.00 0.00 C ATOM 274 O ILE A 65 -8.921 -8.480 -11.171 1.00 0.00 O ATOM 275 CB ILE A 65 -6.831 -9.955 -12.208 1.00 0.00 C ATOM 276 CG1 ILE A 65 -5.487 -10.596 -12.607 1.00 0.00 C ATOM 277 CG2 ILE A 65 -7.730 -9.842 -13.445 1.00 0.00 C ATOM 278 CD1 ILE A 65 -5.750 -12.036 -13.124 1.00 0.00 C ATOM 0 H ILE A 65 -5.271 -9.572 -10.249 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.347 -7.850 -12.411 1.00 0.00 H new ATOM 0 HB ILE A 65 -7.331 -10.573 -11.462 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -5.000 -10.001 -13.380 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -4.812 -10.620 -11.751 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -7.911 -10.835 -13.856 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -8.680 -9.387 -13.164 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -7.239 -9.223 -14.196 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -4.805 -12.498 -13.409 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -6.219 -12.625 -12.336 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -6.411 -11.997 -13.990 1.00 0.00 H new ATOM 290 N GLY A 66 -7.526 -7.409 -9.837 1.00 0.00 N ATOM 291 CA GLY A 66 -8.675 -6.908 -9.101 1.00 0.00 C ATOM 292 C GLY A 66 -8.171 -6.148 -7.893 1.00 0.00 C ATOM 293 O GLY A 66 -8.021 -6.692 -6.806 1.00 0.00 O ATOM 0 H GLY A 66 -6.601 -7.144 -9.498 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -9.278 -6.257 -9.735 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -9.316 -7.733 -8.790 1.00 0.00 H new ATOM 297 N ASP A 67 -7.784 -4.909 -8.177 1.00 0.00 N ATOM 298 CA ASP A 67 -7.180 -4.118 -7.048 1.00 0.00 C ATOM 299 C ASP A 67 -5.752 -4.643 -6.760 1.00 0.00 C ATOM 300 O ASP A 67 -5.495 -5.837 -6.703 1.00 0.00 O ATOM 301 CB ASP A 67 -8.003 -4.280 -5.787 1.00 0.00 C ATOM 302 CG ASP A 67 -9.431 -3.789 -6.029 1.00 0.00 C ATOM 303 OD1 ASP A 67 -9.571 -2.560 -6.225 1.00 0.00 O ATOM 304 OD2 ASP A 67 -10.239 -4.662 -6.179 1.00 0.00 O ATOM 0 H ASP A 67 -7.855 -4.442 -9.081 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.156 -3.068 -7.338 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -8.016 -5.327 -5.483 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.549 -3.717 -4.972 1.00 0.00 H new ATOM 309 N TYR A 68 -4.851 -3.687 -6.551 1.00 0.00 N ATOM 310 CA TYR A 68 -3.498 -4.125 -6.255 1.00 0.00 C ATOM 311 C TYR A 68 -3.413 -4.579 -4.772 1.00 0.00 C ATOM 312 O TYR A 68 -4.425 -4.791 -4.134 1.00 0.00 O ATOM 313 CB TYR A 68 -2.583 -2.915 -6.382 1.00 0.00 C ATOM 314 CG TYR A 68 -3.124 -1.785 -5.534 1.00 0.00 C ATOM 315 CD1 TYR A 68 -4.146 -0.940 -5.985 1.00 0.00 C ATOM 316 CD2 TYR A 68 -2.702 -1.649 -4.191 1.00 0.00 C ATOM 317 CE1 TYR A 68 -4.778 -0.050 -5.086 1.00 0.00 C ATOM 318 CE2 TYR A 68 -3.296 -0.749 -3.321 1.00 0.00 C ATOM 319 CZ TYR A 68 -4.339 0.048 -3.758 1.00 0.00 C ATOM 320 OH TYR A 68 -5.046 0.810 -2.828 1.00 0.00 O ATOM 0 H TYR A 68 -5.014 -2.681 -6.578 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.220 -4.936 -6.928 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.574 -3.173 -6.062 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.517 -2.603 -7.424 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -4.452 -0.968 -7.020 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.891 -2.266 -3.832 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.604 0.558 -5.424 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.945 -0.670 -2.303 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.598 0.763 -1.958 1.00 0.00 H new ATOM 330 N THR A 69 -2.214 -4.719 -4.259 1.00 0.00 N ATOM 331 CA THR A 69 -2.159 -4.998 -2.809 1.00 0.00 C ATOM 332 C THR A 69 -1.123 -4.110 -2.159 1.00 0.00 C ATOM 333 O THR A 69 -0.055 -3.852 -2.723 1.00 0.00 O ATOM 334 CB THR A 69 -1.733 -6.467 -2.605 1.00 0.00 C ATOM 335 OG1 THR A 69 -0.672 -6.649 -3.547 1.00 0.00 O ATOM 336 CG2 THR A 69 -2.904 -7.372 -2.898 1.00 0.00 C ATOM 0 H THR A 69 -1.325 -4.655 -4.754 1.00 0.00 H new ATOM 0 HA THR A 69 -3.137 -4.812 -2.366 1.00 0.00 H new ATOM 0 HB THR A 69 -1.413 -6.699 -1.589 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.116 -5.843 -3.573 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.606 -8.411 -2.755 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.726 -7.134 -2.223 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.227 -7.226 -3.929 1.00 0.00 H new ATOM 344 N CYS A 70 -1.426 -3.676 -0.935 1.00 0.00 N ATOM 345 CA CYS A 70 -0.441 -2.721 -0.321 1.00 0.00 C ATOM 346 C CYS A 70 0.624 -3.499 0.467 1.00 0.00 C ATOM 347 O CYS A 70 0.299 -4.468 1.155 1.00 0.00 O ATOM 348 CB CYS A 70 -1.143 -1.812 0.642 1.00 0.00 C ATOM 349 SG CYS A 70 -2.117 -0.450 -0.070 1.00 0.00 S ATOM 0 H CYS A 70 -2.246 -3.922 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 70 0.021 -2.146 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -1.808 -2.418 1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.395 -1.382 1.308 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.606 -0.103 -1.214 1.00 0.00 H new ATOM 354 N THR A 71 1.845 -2.997 0.426 1.00 0.00 N ATOM 355 CA THR A 71 2.875 -3.670 1.262 1.00 0.00 C ATOM 356 C THR A 71 3.485 -2.625 2.207 1.00 0.00 C ATOM 357 O THR A 71 4.126 -1.673 1.743 1.00 0.00 O ATOM 358 CB THR A 71 3.989 -4.231 0.317 1.00 0.00 C ATOM 359 OG1 THR A 71 3.274 -5.088 -0.572 1.00 0.00 O ATOM 360 CG2 THR A 71 4.978 -5.051 1.167 1.00 0.00 C ATOM 0 H THR A 71 2.152 -2.193 -0.122 1.00 0.00 H new ATOM 0 HA THR A 71 2.437 -4.484 1.840 1.00 0.00 H new ATOM 0 HB THR A 71 4.555 -3.463 -0.211 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.898 -5.490 -1.212 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.764 -5.451 0.526 1.00 0.00 H new ATOM 0 HG22 THR A 71 5.422 -4.410 1.928 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.449 -5.873 1.649 1.00 0.00 H new ATOM 368 N CYS A 72 3.139 -2.738 3.485 1.00 0.00 N ATOM 369 CA CYS A 72 3.620 -1.640 4.394 1.00 0.00 C ATOM 370 C CYS A 72 5.088 -1.877 4.757 1.00 0.00 C ATOM 371 O CYS A 72 5.495 -2.997 5.063 1.00 0.00 O ATOM 372 CB CYS A 72 2.825 -1.662 5.699 1.00 0.00 C ATOM 373 SG CYS A 72 1.058 -1.879 5.543 1.00 0.00 S ATOM 0 H CYS A 72 2.587 -3.485 3.907 1.00 0.00 H new ATOM 0 HA CYS A 72 3.494 -0.688 3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.215 -2.465 6.324 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.010 -0.727 6.229 1.00 0.00 H new ATOM 0 HG CYS A 72 0.636 -1.256 4.483 1.00 0.00 H new ATOM 378 N ALA A 73 5.847 -0.789 4.814 1.00 0.00 N ATOM 379 CA ALA A 73 7.206 -1.009 5.178 1.00 0.00 C ATOM 380 C ALA A 73 7.276 -1.466 6.637 1.00 0.00 C ATOM 381 O ALA A 73 6.288 -1.390 7.368 1.00 0.00 O ATOM 382 CB ALA A 73 7.982 0.307 5.112 1.00 0.00 C ATOM 0 H ALA A 73 5.561 0.172 4.627 1.00 0.00 H new ATOM 0 HA ALA A 73 7.622 -1.753 4.499 1.00 0.00 H new ATOM 0 HB1 ALA A 73 9.021 0.131 5.392 1.00 0.00 H new ATOM 0 HB2 ALA A 73 7.941 0.703 4.097 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.538 1.026 5.800 1.00 0.00 H new ATOM 388 N GLU A 74 8.432 -2.008 7.030 1.00 0.00 N ATOM 389 CA GLU A 74 8.484 -2.416 8.418 1.00 0.00 C ATOM 390 C GLU A 74 8.095 -1.227 9.308 1.00 0.00 C ATOM 391 O GLU A 74 8.833 -0.243 9.395 1.00 0.00 O ATOM 392 CB GLU A 74 9.908 -2.802 8.755 1.00 0.00 C ATOM 393 CG GLU A 74 10.048 -3.177 10.254 1.00 0.00 C ATOM 394 CD GLU A 74 11.437 -3.681 10.535 1.00 0.00 C ATOM 395 OE1 GLU A 74 11.588 -4.891 10.393 1.00 0.00 O ATOM 396 OE2 GLU A 74 12.189 -2.868 11.071 1.00 0.00 O ATOM 0 H GLU A 74 9.266 -2.161 6.463 1.00 0.00 H new ATOM 0 HA GLU A 74 7.804 -3.252 8.581 1.00 0.00 H new ATOM 0 HB2 GLU A 74 10.215 -3.645 8.136 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.577 -1.974 8.520 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.836 -2.307 10.875 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.316 -3.941 10.515 1.00 0.00 H new ATOM 403 N GLY A 75 6.949 -1.382 10.018 1.00 0.00 N ATOM 404 CA GLY A 75 6.627 -0.279 10.924 1.00 0.00 C ATOM 405 C GLY A 75 5.388 0.499 10.467 1.00 0.00 C ATOM 406 O GLY A 75 5.089 1.580 10.967 1.00 0.00 O ATOM 0 H GLY A 75 6.303 -2.171 9.986 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.459 -0.671 11.927 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.478 0.399 10.986 1.00 0.00 H new ATOM 410 N PHE A 76 4.655 -0.118 9.487 1.00 0.00 N ATOM 411 CA PHE A 76 3.401 0.563 9.124 1.00 0.00 C ATOM 412 C PHE A 76 2.335 -0.452 8.865 1.00 0.00 C ATOM 413 O PHE A 76 2.629 -1.637 8.655 1.00 0.00 O ATOM 414 CB PHE A 76 3.590 1.357 7.844 1.00 0.00 C ATOM 415 CG PHE A 76 4.681 2.411 8.039 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.378 3.623 8.653 1.00 0.00 C ATOM 417 CD2 PHE A 76 6.027 2.134 7.757 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.390 4.546 8.984 1.00 0.00 C ATOM 419 CE2 PHE A 76 7.039 3.062 8.044 1.00 0.00 C ATOM 420 CZ PHE A 76 6.732 4.267 8.661 1.00 0.00 C ATOM 0 H PHE A 76 4.883 -0.981 8.994 1.00 0.00 H new ATOM 0 HA PHE A 76 3.121 1.223 9.945 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.861 0.688 7.028 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.653 1.839 7.563 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.349 3.860 8.880 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.290 1.187 7.310 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.136 5.468 9.486 1.00 0.00 H new ATOM 0 HE2 PHE A 76 8.063 2.838 7.783 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.511 4.980 8.890 1.00 0.00 H new ATOM 430 N GLU A 77 1.090 -0.053 9.062 1.00 0.00 N ATOM 431 CA GLU A 77 0.047 -1.036 8.708 1.00 0.00 C ATOM 432 C GLU A 77 -1.259 -0.284 8.384 1.00 0.00 C ATOM 433 O GLU A 77 -1.224 0.804 7.830 1.00 0.00 O ATOM 434 CB GLU A 77 -0.205 -1.987 9.910 1.00 0.00 C ATOM 435 CG GLU A 77 0.099 -1.289 11.304 1.00 0.00 C ATOM 436 CD GLU A 77 0.090 -2.341 12.412 1.00 0.00 C ATOM 437 OE1 GLU A 77 0.769 -3.323 12.216 1.00 0.00 O ATOM 438 OE2 GLU A 77 -0.655 -2.114 13.367 1.00 0.00 O ATOM 0 H GLU A 77 0.782 0.848 9.427 1.00 0.00 H new ATOM 0 HA GLU A 77 0.372 -1.617 7.845 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.242 -2.324 9.893 1.00 0.00 H new ATOM 0 HB3 GLU A 77 0.420 -2.874 9.806 1.00 0.00 H new ATOM 0 HG2 GLU A 77 1.067 -0.790 11.270 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -0.648 -0.522 11.510 1.00 0.00 H new ATOM 445 N GLY A 78 -2.417 -0.896 8.715 1.00 0.00 N ATOM 446 CA GLY A 78 -3.639 -0.099 8.414 1.00 0.00 C ATOM 447 C GLY A 78 -4.052 -0.398 6.976 1.00 0.00 C ATOM 448 O GLY A 78 -3.345 -1.080 6.231 1.00 0.00 O ATOM 0 H GLY A 78 -2.539 -1.817 9.136 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.443 -0.358 9.103 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.441 0.965 8.541 1.00 0.00 H new ATOM 452 N LYS A 79 -5.244 0.058 6.647 1.00 0.00 N ATOM 453 CA LYS A 79 -5.706 -0.304 5.267 1.00 0.00 C ATOM 454 C LYS A 79 -4.718 0.212 4.229 1.00 0.00 C ATOM 455 O LYS A 79 -4.557 -0.380 3.159 1.00 0.00 O ATOM 456 CB LYS A 79 -7.059 0.341 4.985 1.00 0.00 C ATOM 457 CG LYS A 79 -7.713 -0.220 3.723 1.00 0.00 C ATOM 458 CD LYS A 79 -9.108 0.382 3.544 1.00 0.00 C ATOM 459 CE LYS A 79 -9.715 -0.072 2.220 1.00 0.00 C ATOM 460 NZ LYS A 79 -8.911 0.449 1.087 1.00 0.00 N ATOM 0 H LYS A 79 -5.872 0.620 7.222 1.00 0.00 H new ATOM 0 HA LYS A 79 -5.781 -1.390 5.209 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -7.720 0.182 5.837 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.931 1.418 4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -7.096 0.006 2.853 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -7.783 -1.306 3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -9.751 0.078 4.370 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -9.048 1.470 3.570 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -9.750 -1.161 2.181 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -10.742 0.283 2.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -9.495 0.469 0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -8.585 1.412 1.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -8.089 -0.168 0.932 1.00 0.00 H new ATOM 474 N ASN A 80 -4.066 1.306 4.559 1.00 0.00 N ATOM 475 CA ASN A 80 -3.166 1.864 3.531 1.00 0.00 C ATOM 476 C ASN A 80 -1.699 1.661 3.910 1.00 0.00 C ATOM 477 O ASN A 80 -0.844 2.423 3.462 1.00 0.00 O ATOM 478 CB ASN A 80 -3.368 3.347 3.545 1.00 0.00 C ATOM 479 CG ASN A 80 -4.401 3.720 2.571 1.00 0.00 C ATOM 480 OD1 ASN A 80 -4.374 4.962 2.373 1.00 0.00 O flip ATOM 481 ND2 ASN A 80 -4.893 2.926 1.773 1.00 0.00 N flip ATOM 0 H ASN A 80 -4.119 1.804 5.448 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.381 1.384 2.576 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.662 3.673 4.543 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.432 3.852 3.307 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.890 1.927 1.980 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -5.304 3.266 0.904 1.00 0.00 H new ATOM 488 N CYS A 81 -1.424 0.726 4.808 1.00 0.00 N ATOM 489 CA CYS A 81 -0.083 0.833 5.439 1.00 0.00 C ATOM 490 C CYS A 81 -0.028 2.180 6.135 1.00 0.00 C ATOM 491 O CYS A 81 1.046 2.784 6.288 1.00 0.00 O ATOM 492 CB CYS A 81 1.009 0.734 4.397 1.00 0.00 C ATOM 493 SG CYS A 81 0.933 -0.712 3.334 1.00 0.00 S ATOM 0 H CYS A 81 -2.025 -0.043 5.104 1.00 0.00 H new ATOM 0 HA CYS A 81 0.073 0.020 6.148 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.972 1.626 3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.974 0.740 4.905 1.00 0.00 H new ATOM 0 HG CYS A 81 1.118 -1.784 4.046 1.00 0.00 H new ATOM 498 N GLU A 82 -1.205 2.635 6.522 1.00 0.00 N ATOM 499 CA GLU A 82 -1.243 3.926 7.175 1.00 0.00 C ATOM 500 C GLU A 82 -0.416 3.951 8.524 1.00 0.00 C ATOM 501 O GLU A 82 0.279 4.946 8.790 1.00 0.00 O ATOM 502 CB GLU A 82 -2.715 4.250 7.508 1.00 0.00 C ATOM 503 CG GLU A 82 -2.859 5.143 8.734 1.00 0.00 C ATOM 504 CD GLU A 82 -4.301 5.512 8.921 1.00 0.00 C ATOM 505 OE1 GLU A 82 -4.992 4.643 9.432 1.00 0.00 O ATOM 506 OE2 GLU A 82 -4.665 6.596 8.448 1.00 0.00 O ATOM 0 H GLU A 82 -2.100 2.160 6.405 1.00 0.00 H new ATOM 0 HA GLU A 82 -0.799 4.657 6.499 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.178 4.740 6.651 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -3.258 3.320 7.675 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.488 4.626 9.619 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.255 6.043 8.614 1.00 0.00 H new ATOM 513 N PHE A 83 -0.611 2.944 9.401 1.00 0.00 N ATOM 514 CA PHE A 83 -0.369 3.332 10.728 1.00 0.00 C ATOM 515 C PHE A 83 0.990 2.935 11.220 1.00 0.00 C ATOM 516 O PHE A 83 1.449 1.794 11.095 1.00 0.00 O ATOM 517 CB PHE A 83 -1.409 2.765 11.594 1.00 0.00 C ATOM 518 CG PHE A 83 -2.181 1.881 10.838 1.00 0.00 C ATOM 519 CD1 PHE A 83 -1.443 0.982 10.488 1.00 0.00 C ATOM 520 CD2 PHE A 83 -3.527 1.600 11.021 1.00 0.00 C ATOM 521 CE1 PHE A 83 -1.725 -0.337 10.918 1.00 0.00 C ATOM 522 CE2 PHE A 83 -3.919 0.334 11.397 1.00 0.00 C ATOM 523 CZ PHE A 83 -2.998 -0.664 11.380 1.00 0.00 C ATOM 0 H PHE A 83 -0.899 1.983 9.215 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.399 4.421 10.760 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.957 2.246 12.439 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -2.034 3.558 12.005 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -0.588 1.185 9.861 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -4.266 2.372 10.869 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -0.952 -1.091 10.888 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -4.937 0.139 11.699 1.00 0.00 H new ATOM 0 HZ PHE A 83 -3.241 -1.664 11.709 1.00 0.00 H new ATOM 533 N SER A 84 1.656 3.896 11.877 1.00 0.00 N ATOM 534 CA SER A 84 2.978 3.520 12.382 1.00 0.00 C ATOM 535 C SER A 84 2.827 2.714 13.688 1.00 0.00 C ATOM 536 O SER A 84 2.373 3.232 14.708 1.00 0.00 O ATOM 537 CB SER A 84 3.783 4.800 12.695 1.00 0.00 C ATOM 538 OG SER A 84 3.038 5.667 13.506 1.00 0.00 O ATOM 0 H SER A 84 1.340 4.849 12.058 1.00 0.00 H new ATOM 0 HA SER A 84 3.490 2.919 11.630 1.00 0.00 H new ATOM 0 HB2 SER A 84 4.715 4.536 13.195 1.00 0.00 H new ATOM 0 HB3 SER A 84 4.051 5.303 11.766 1.00 0.00 H new ATOM 0 HG SER A 84 2.559 5.148 14.185 1.00 0.00 H new ATOM 544 N THR A 85 3.056 1.409 13.578 1.00 0.00 N ATOM 545 CA THR A 85 2.926 0.614 14.820 1.00 0.00 C ATOM 546 C THR A 85 3.657 1.306 15.991 1.00 0.00 C ATOM 547 O THR A 85 3.135 1.372 17.119 1.00 0.00 O ATOM 548 CB THR A 85 3.603 -0.781 14.583 1.00 0.00 C ATOM 549 OG1 THR A 85 4.942 -0.459 14.220 1.00 0.00 O ATOM 550 CG2 THR A 85 2.896 -1.523 13.477 1.00 0.00 C ATOM 0 H THR A 85 3.311 0.904 12.729 1.00 0.00 H new ATOM 0 HA THR A 85 1.869 0.512 15.067 1.00 0.00 H new ATOM 0 HB THR A 85 3.562 -1.431 15.457 1.00 0.00 H new ATOM 0 HG1 THR A 85 5.443 -1.284 14.053 1.00 0.00 H new ATOM 0 HG21 THR A 85 3.376 -2.489 13.323 1.00 0.00 H new ATOM 0 HG22 THR A 85 1.852 -1.676 13.751 1.00 0.00 H new ATOM 0 HG23 THR A 85 2.948 -0.941 12.557 1.00 0.00 H new ATOM 558 N ARG A 86 4.856 1.801 15.711 1.00 0.00 N ATOM 559 CA ARG A 86 5.539 2.441 16.824 1.00 0.00 C ATOM 560 C ARG A 86 4.803 3.726 17.251 1.00 0.00 C ATOM 561 O ARG A 86 4.493 4.473 16.351 1.00 0.00 O ATOM 562 CB ARG A 86 6.952 2.835 16.381 1.00 0.00 C ATOM 563 CG ARG A 86 7.749 3.445 17.516 1.00 0.00 C ATOM 564 CD ARG A 86 9.174 3.744 17.057 1.00 0.00 C ATOM 565 NE ARG A 86 9.943 2.533 17.040 1.00 0.00 N ATOM 566 CZ ARG A 86 11.264 2.509 16.943 1.00 0.00 C ATOM 567 NH1 ARG A 86 11.953 3.623 16.795 1.00 0.00 N ATOM 568 NH2 ARG A 86 11.918 1.327 16.943 1.00 0.00 N ATOM 569 OXT ARG A 86 4.628 3.885 18.453 1.00 0.00 O ATOM 0 H ARG A 86 5.339 1.779 14.813 1.00 0.00 H new ATOM 0 HA ARG A 86 5.566 1.742 17.660 1.00 0.00 H new ATOM 0 HB2 ARG A 86 7.473 1.955 16.003 1.00 0.00 H new ATOM 0 HB3 ARG A 86 6.889 3.546 15.558 1.00 0.00 H new ATOM 0 HG2 ARG A 86 7.268 4.362 17.856 1.00 0.00 H new ATOM 0 HG3 ARG A 86 7.768 2.762 18.365 1.00 0.00 H new ATOM 0 HD2 ARG A 86 9.159 4.190 16.063 1.00 0.00 H new ATOM 0 HD3 ARG A 86 9.636 4.470 17.726 1.00 0.00 H new ATOM 0 HE ARG A 86 9.447 1.644 17.106 1.00 0.00 H new ATOM 0 HH11 ARG A 86 11.469 4.520 16.754 1.00 0.00 H new ATOM 0 HH12 ARG A 86 12.970 3.588 16.722 1.00 0.00 H new ATOM 0 HH21 ARG A 86 11.395 0.455 17.018 1.00 0.00 H new ATOM 0 HH22 ARG A 86 12.935 1.307 16.868 1.00 0.00 H new TER 583 ARG A 86 HETATM 584 O OH A 87 0.550 -6.644 -10.703 1.00 0.00 O