USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 289 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 68 TYR OH : rot 180:sc= 0.161 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.101 X(o=0.06,f=0.2) USER MOD Single : A 45 SER OG : rot -38:sc= 0.521 USER MOD Single : A 49 GLN : amide:sc= -2.52 K(o=-2.5,f=-1.6) USER MOD Single : A 52 SER OG : rot -53:sc= 0.00419 USER MOD Single : A 53 SER OG : rot 12:sc= 1.18! USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -1.13 K(o=-1.1,f=-2.4!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.161) USER MOD Single : A 64 GLN : amide:sc= 1.04 K(o=1,f=-0.42) USER MOD Single : A 66 GLN : amide:sc= -0.0108 K(o=-0.011,f=-0.64) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0508 USER MOD Single : A 84 HIS : no HD1:sc= -1.84 X(o=-1.8,f=-1.5) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 0.581 -16.766 -4.862 1.00 0.00 N ATOM 2 CA SER A 45 0.424 -16.423 -6.305 1.00 0.00 C ATOM 3 C SER A 45 -0.749 -17.201 -6.909 1.00 0.00 C ATOM 4 O SER A 45 -0.587 -18.306 -7.392 1.00 0.00 O ATOM 5 CB SER A 45 1.739 -16.846 -6.958 1.00 0.00 C ATOM 6 OG SER A 45 2.067 -18.165 -6.544 1.00 0.00 O ATOM 0 HA SER A 45 0.215 -15.364 -6.457 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.649 -16.805 -8.043 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.535 -16.156 -6.678 1.00 0.00 H new ATOM 0 HG SER A 45 1.824 -18.282 -5.602 1.00 0.00 H new ATOM 14 N ASP A 46 -1.926 -16.630 -6.881 1.00 0.00 N ATOM 15 CA ASP A 46 -3.117 -17.328 -7.451 1.00 0.00 C ATOM 16 C ASP A 46 -3.304 -16.943 -8.921 1.00 0.00 C ATOM 17 O ASP A 46 -4.389 -16.593 -9.346 1.00 0.00 O ATOM 18 CB ASP A 46 -4.301 -16.840 -6.614 1.00 0.00 C ATOM 19 CG ASP A 46 -4.107 -17.269 -5.158 1.00 0.00 C ATOM 20 OD1 ASP A 46 -3.296 -16.657 -4.484 1.00 0.00 O ATOM 21 OD2 ASP A 46 -4.776 -18.201 -4.742 1.00 0.00 O ATOM 0 H ASP A 46 -2.114 -15.708 -6.487 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.014 -18.413 -7.418 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -4.382 -15.755 -6.677 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -5.231 -17.252 -7.005 1.00 0.00 H new ATOM 26 N GLY A 47 -2.251 -17.005 -9.696 1.00 0.00 N ATOM 27 CA GLY A 47 -2.355 -16.645 -11.141 1.00 0.00 C ATOM 28 C GLY A 47 -1.171 -15.760 -11.533 1.00 0.00 C ATOM 29 O GLY A 47 -0.327 -15.442 -10.717 1.00 0.00 O ATOM 0 H GLY A 47 -1.321 -17.290 -9.388 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.366 -17.548 -11.752 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.292 -16.121 -11.330 1.00 0.00 H new ATOM 33 N ASP A 48 -1.104 -15.362 -12.778 1.00 0.00 N ATOM 34 CA ASP A 48 0.024 -14.495 -13.235 1.00 0.00 C ATOM 35 C ASP A 48 -0.505 -13.350 -14.101 1.00 0.00 C ATOM 36 O ASP A 48 -0.607 -13.470 -15.307 1.00 0.00 O ATOM 37 CB ASP A 48 0.924 -15.418 -14.058 1.00 0.00 C ATOM 38 CG ASP A 48 2.390 -15.061 -13.806 1.00 0.00 C ATOM 39 OD1 ASP A 48 2.709 -13.884 -13.850 1.00 0.00 O ATOM 40 OD2 ASP A 48 3.169 -15.970 -13.573 1.00 0.00 O ATOM 0 H ASP A 48 -1.784 -15.601 -13.500 1.00 0.00 H new ATOM 0 HA ASP A 48 0.559 -14.040 -12.401 1.00 0.00 H new ATOM 0 HB2 ASP A 48 0.740 -16.458 -13.788 1.00 0.00 H new ATOM 0 HB3 ASP A 48 0.692 -15.319 -15.118 1.00 0.00 H new ATOM 45 N GLN A 49 -0.841 -12.240 -13.492 1.00 0.00 N ATOM 46 CA GLN A 49 -1.363 -11.079 -14.273 1.00 0.00 C ATOM 47 C GLN A 49 -0.200 -10.256 -14.834 1.00 0.00 C ATOM 48 O GLN A 49 -0.304 -9.661 -15.889 1.00 0.00 O ATOM 49 CB GLN A 49 -2.169 -10.255 -13.269 1.00 0.00 C ATOM 50 CG GLN A 49 -3.451 -11.003 -12.900 1.00 0.00 C ATOM 51 CD GLN A 49 -3.144 -12.049 -11.826 1.00 0.00 C ATOM 52 OE1 GLN A 49 -2.907 -11.711 -10.683 1.00 0.00 O ATOM 53 NE2 GLN A 49 -3.137 -13.313 -12.147 1.00 0.00 N ATOM 0 H GLN A 49 -0.776 -12.089 -12.485 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.971 -11.391 -15.122 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.574 -10.070 -12.375 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.414 -9.282 -13.696 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.201 -10.301 -12.535 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.869 -11.486 -13.783 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.336 -13.597 -13.106 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.933 -14.018 -11.439 1.00 0.00 H new ATOM 62 N CYS A 50 0.906 -10.223 -14.134 1.00 0.00 N ATOM 63 CA CYS A 50 2.084 -9.443 -14.618 1.00 0.00 C ATOM 64 C CYS A 50 3.019 -10.347 -15.426 1.00 0.00 C ATOM 65 O CYS A 50 4.222 -10.334 -15.238 1.00 0.00 O ATOM 66 CB CYS A 50 2.781 -8.950 -13.349 1.00 0.00 C ATOM 67 SG CYS A 50 1.698 -7.794 -12.475 1.00 0.00 S ATOM 0 H CYS A 50 1.043 -10.705 -13.245 1.00 0.00 H new ATOM 0 HA CYS A 50 1.795 -8.619 -15.271 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.025 -9.794 -12.704 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.721 -8.462 -13.604 1.00 0.00 H new ATOM 72 N ALA A 51 2.474 -11.131 -16.320 1.00 0.00 N ATOM 73 CA ALA A 51 3.323 -12.043 -17.144 1.00 0.00 C ATOM 74 C ALA A 51 3.807 -11.327 -18.408 1.00 0.00 C ATOM 75 O ALA A 51 4.844 -11.654 -18.955 1.00 0.00 O ATOM 76 CB ALA A 51 2.409 -13.213 -17.507 1.00 0.00 C ATOM 0 H ALA A 51 1.474 -11.179 -16.516 1.00 0.00 H new ATOM 0 HA ALA A 51 4.214 -12.371 -16.608 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.960 -13.930 -18.115 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.062 -13.700 -16.596 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.552 -12.844 -18.070 1.00 0.00 H new ATOM 82 N SER A 52 3.063 -10.357 -18.878 1.00 0.00 N ATOM 83 CA SER A 52 3.476 -9.620 -20.110 1.00 0.00 C ATOM 84 C SER A 52 3.742 -8.144 -19.793 1.00 0.00 C ATOM 85 O SER A 52 3.622 -7.290 -20.649 1.00 0.00 O ATOM 86 CB SER A 52 2.292 -9.755 -21.066 1.00 0.00 C ATOM 87 OG SER A 52 2.747 -9.587 -22.403 1.00 0.00 O ATOM 0 H SER A 52 2.187 -10.044 -18.461 1.00 0.00 H new ATOM 0 HA SER A 52 4.397 -10.020 -20.535 1.00 0.00 H new ATOM 0 HB2 SER A 52 1.825 -10.733 -20.949 1.00 0.00 H new ATOM 0 HB3 SER A 52 1.533 -9.009 -20.831 1.00 0.00 H new ATOM 0 HG SER A 52 3.253 -8.751 -22.474 1.00 0.00 H new ATOM 93 N SER A 53 4.102 -7.841 -18.565 1.00 0.00 N ATOM 94 CA SER A 53 4.385 -6.422 -18.162 1.00 0.00 C ATOM 95 C SER A 53 3.289 -5.459 -18.665 1.00 0.00 C ATOM 96 O SER A 53 3.513 -4.697 -19.584 1.00 0.00 O ATOM 97 CB SER A 53 5.742 -6.089 -18.791 1.00 0.00 C ATOM 98 OG SER A 53 5.590 -5.889 -20.191 1.00 0.00 O ATOM 0 H SER A 53 4.213 -8.525 -17.816 1.00 0.00 H new ATOM 0 HA SER A 53 4.399 -6.310 -17.078 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.156 -5.193 -18.330 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.448 -6.899 -18.605 1.00 0.00 H new ATOM 0 HG SER A 53 4.637 -5.827 -20.411 1.00 0.00 H new ATOM 104 N PRO A 54 2.129 -5.521 -18.045 1.00 0.00 N ATOM 105 CA PRO A 54 1.010 -4.636 -18.457 1.00 0.00 C ATOM 106 C PRO A 54 1.279 -3.191 -18.026 1.00 0.00 C ATOM 107 O PRO A 54 0.798 -2.255 -18.637 1.00 0.00 O ATOM 108 CB PRO A 54 -0.195 -5.208 -17.715 1.00 0.00 C ATOM 109 CG PRO A 54 0.377 -5.915 -16.530 1.00 0.00 C ATOM 110 CD PRO A 54 1.749 -6.399 -16.923 1.00 0.00 C ATOM 0 HA PRO A 54 0.866 -4.608 -19.537 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.881 -4.418 -17.409 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.759 -5.893 -18.348 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.436 -5.244 -15.673 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.257 -6.752 -16.237 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.454 -6.317 -16.095 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.732 -7.446 -17.224 1.00 0.00 H new ATOM 118 N CYS A 55 2.042 -3.004 -16.978 1.00 0.00 N ATOM 119 CA CYS A 55 2.344 -1.617 -16.501 1.00 0.00 C ATOM 120 C CYS A 55 3.093 -0.842 -17.589 1.00 0.00 C ATOM 121 O CYS A 55 3.605 -1.419 -18.531 1.00 0.00 O ATOM 122 CB CYS A 55 3.231 -1.788 -15.261 1.00 0.00 C ATOM 123 SG CYS A 55 2.366 -2.765 -14.000 1.00 0.00 S ATOM 0 H CYS A 55 2.469 -3.751 -16.431 1.00 0.00 H new ATOM 0 HA CYS A 55 1.436 -1.060 -16.270 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.163 -2.281 -15.537 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.495 -0.811 -14.856 1.00 0.00 H new ATOM 128 N GLN A 56 3.160 0.459 -17.466 1.00 0.00 N ATOM 129 CA GLN A 56 3.874 1.279 -18.491 1.00 0.00 C ATOM 130 C GLN A 56 4.789 2.304 -17.814 1.00 0.00 C ATOM 131 O GLN A 56 4.836 2.404 -16.603 1.00 0.00 O ATOM 132 CB GLN A 56 2.766 1.984 -19.276 1.00 0.00 C ATOM 133 CG GLN A 56 3.289 2.375 -20.659 1.00 0.00 C ATOM 134 CD GLN A 56 2.154 2.278 -21.680 1.00 0.00 C ATOM 135 OE1 GLN A 56 2.163 1.417 -22.537 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.168 3.132 -21.624 1.00 0.00 N ATOM 0 H GLN A 56 2.750 0.990 -16.698 1.00 0.00 H new ATOM 0 HA GLN A 56 4.508 0.670 -19.135 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.902 1.327 -19.375 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.432 2.871 -18.738 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.686 3.390 -20.636 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.110 1.718 -20.948 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.160 3.855 -20.905 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.406 3.076 -22.300 1.00 0.00 H new ATOM 145 N ASN A 57 5.518 3.069 -18.592 1.00 0.00 N ATOM 146 CA ASN A 57 6.443 4.101 -18.016 1.00 0.00 C ATOM 147 C ASN A 57 7.377 3.475 -16.972 1.00 0.00 C ATOM 148 O ASN A 57 7.649 4.062 -15.941 1.00 0.00 O ATOM 149 CB ASN A 57 5.534 5.148 -17.366 1.00 0.00 C ATOM 150 CG ASN A 57 4.988 6.088 -18.441 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.598 6.266 -19.476 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.855 6.704 -18.240 1.00 0.00 N ATOM 0 H ASN A 57 5.512 3.023 -19.611 1.00 0.00 H new ATOM 0 HA ASN A 57 7.082 4.539 -18.783 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.712 4.658 -16.845 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.091 5.716 -16.620 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.483 7.333 -18.951 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.341 6.556 -17.371 1.00 0.00 H new ATOM 159 N GLY A 58 7.868 2.291 -17.237 1.00 0.00 N ATOM 160 CA GLY A 58 8.786 1.621 -16.269 1.00 0.00 C ATOM 161 C GLY A 58 8.053 1.370 -14.950 1.00 0.00 C ATOM 162 O GLY A 58 8.657 1.344 -13.893 1.00 0.00 O ATOM 0 H GLY A 58 7.672 1.759 -18.085 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.141 0.678 -16.684 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.664 2.243 -16.095 1.00 0.00 H new ATOM 166 N GLY A 59 6.758 1.187 -15.004 1.00 0.00 N ATOM 167 CA GLY A 59 5.980 0.936 -13.756 1.00 0.00 C ATOM 168 C GLY A 59 6.208 -0.504 -13.293 1.00 0.00 C ATOM 169 O GLY A 59 6.407 -1.396 -14.097 1.00 0.00 O ATOM 0 H GLY A 59 6.206 1.201 -15.862 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.288 1.633 -12.977 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.919 1.108 -13.936 1.00 0.00 H new ATOM 173 N SER A 60 6.180 -0.735 -12.006 1.00 0.00 N ATOM 174 CA SER A 60 6.396 -2.120 -11.485 1.00 0.00 C ATOM 175 C SER A 60 5.057 -2.857 -11.377 1.00 0.00 C ATOM 176 O SER A 60 4.099 -2.342 -10.831 1.00 0.00 O ATOM 177 CB SER A 60 7.031 -1.936 -10.102 1.00 0.00 C ATOM 178 OG SER A 60 8.331 -2.509 -10.105 1.00 0.00 O ATOM 0 H SER A 60 6.017 -0.025 -11.292 1.00 0.00 H new ATOM 0 HA SER A 60 7.031 -2.714 -12.142 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.088 -0.876 -9.853 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.413 -2.410 -9.339 1.00 0.00 H new ATOM 0 HG SER A 60 8.742 -2.392 -9.223 1.00 0.00 H new ATOM 184 N CYS A 61 4.987 -4.057 -11.896 1.00 0.00 N ATOM 185 CA CYS A 61 3.713 -4.835 -11.831 1.00 0.00 C ATOM 186 C CYS A 61 3.762 -5.838 -10.675 1.00 0.00 C ATOM 187 O CYS A 61 4.725 -6.561 -10.511 1.00 0.00 O ATOM 188 CB CYS A 61 3.626 -5.567 -13.170 1.00 0.00 C ATOM 189 SG CYS A 61 1.912 -6.056 -13.481 1.00 0.00 S ATOM 0 H CYS A 61 5.759 -4.532 -12.363 1.00 0.00 H new ATOM 0 HA CYS A 61 2.848 -4.194 -11.659 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.983 -4.922 -13.973 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.270 -6.447 -13.158 1.00 0.00 H new ATOM 194 N LYS A 62 2.725 -5.885 -9.877 1.00 0.00 N ATOM 195 CA LYS A 62 2.698 -6.841 -8.730 1.00 0.00 C ATOM 196 C LYS A 62 1.393 -7.641 -8.744 1.00 0.00 C ATOM 197 O LYS A 62 0.343 -7.123 -9.076 1.00 0.00 O ATOM 198 CB LYS A 62 2.780 -5.963 -7.479 1.00 0.00 C ATOM 199 CG LYS A 62 3.688 -6.628 -6.443 1.00 0.00 C ATOM 200 CD LYS A 62 5.113 -6.093 -6.595 1.00 0.00 C ATOM 201 CE LYS A 62 5.788 -6.040 -5.222 1.00 0.00 C ATOM 202 NZ LYS A 62 5.997 -7.464 -4.841 1.00 0.00 N ATOM 0 H LYS A 62 1.894 -5.301 -9.971 1.00 0.00 H new ATOM 0 HA LYS A 62 3.514 -7.563 -8.772 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.168 -4.978 -7.739 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.784 -5.813 -7.062 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.318 -6.427 -5.437 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.678 -7.710 -6.576 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.683 -6.733 -7.268 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.094 -5.099 -7.041 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.734 -5.501 -5.268 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.162 -5.524 -4.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.696 -7.519 -4.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.096 -7.873 -4.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.345 -7.996 -5.664 1.00 0.00 H new ATOM 216 N ASP A 63 1.454 -8.899 -8.388 1.00 0.00 N ATOM 217 CA ASP A 63 0.220 -9.741 -8.381 1.00 0.00 C ATOM 218 C ASP A 63 -0.574 -9.519 -7.087 1.00 0.00 C ATOM 219 O ASP A 63 -0.062 -9.692 -5.997 1.00 0.00 O ATOM 220 CB ASP A 63 0.721 -11.191 -8.480 1.00 0.00 C ATOM 221 CG ASP A 63 1.568 -11.558 -7.253 1.00 0.00 C ATOM 222 OD1 ASP A 63 2.137 -10.662 -6.652 1.00 0.00 O ATOM 223 OD2 ASP A 63 1.632 -12.734 -6.937 1.00 0.00 O ATOM 0 H ASP A 63 2.307 -9.380 -8.101 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.453 -9.492 -9.202 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.128 -11.870 -8.558 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.313 -11.315 -9.387 1.00 0.00 H new ATOM 228 N GLN A 64 -1.821 -9.139 -7.207 1.00 0.00 N ATOM 229 CA GLN A 64 -2.660 -8.905 -5.994 1.00 0.00 C ATOM 230 C GLN A 64 -3.976 -9.675 -6.114 1.00 0.00 C ATOM 231 O GLN A 64 -5.030 -9.176 -5.770 1.00 0.00 O ATOM 232 CB GLN A 64 -2.921 -7.398 -5.976 1.00 0.00 C ATOM 233 CG GLN A 64 -1.594 -6.647 -5.848 1.00 0.00 C ATOM 234 CD GLN A 64 -1.022 -6.857 -4.445 1.00 0.00 C ATOM 235 OE1 GLN A 64 -1.434 -6.207 -3.504 1.00 0.00 O ATOM 236 NE2 GLN A 64 -0.082 -7.744 -4.262 1.00 0.00 N ATOM 0 H GLN A 64 -2.295 -8.980 -8.096 1.00 0.00 H new ATOM 0 HA GLN A 64 -2.172 -9.243 -5.080 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.434 -7.097 -6.889 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.576 -7.142 -5.143 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.888 -7.005 -6.597 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.746 -5.584 -6.035 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.265 -8.290 -5.051 1.00 0.00 H new ATOM 0 HE22 GLN A 64 0.306 -7.891 -3.330 1.00 0.00 H new ATOM 245 N LEU A 65 -3.919 -10.893 -6.604 1.00 0.00 N ATOM 246 CA LEU A 65 -5.158 -11.726 -6.768 1.00 0.00 C ATOM 247 C LEU A 65 -6.140 -11.034 -7.721 1.00 0.00 C ATOM 248 O LEU A 65 -6.153 -9.827 -7.842 1.00 0.00 O ATOM 249 CB LEU A 65 -5.774 -11.879 -5.366 1.00 0.00 C ATOM 250 CG LEU A 65 -5.526 -13.296 -4.843 1.00 0.00 C ATOM 251 CD1 LEU A 65 -4.024 -13.514 -4.647 1.00 0.00 C ATOM 252 CD2 LEU A 65 -6.244 -13.478 -3.504 1.00 0.00 C ATOM 0 H LEU A 65 -3.057 -11.351 -6.901 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.926 -12.701 -7.197 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.337 -11.148 -4.685 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.845 -11.678 -5.405 1.00 0.00 H new ATOM 0 HG LEU A 65 -5.907 -14.020 -5.563 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -3.848 -14.523 -4.275 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.510 -13.384 -5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.642 -12.790 -3.927 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.068 -14.487 -3.131 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.862 -12.753 -2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -7.314 -13.324 -3.641 1.00 0.00 H new ATOM 264 N GLN A 66 -6.961 -11.799 -8.401 1.00 0.00 N ATOM 265 CA GLN A 66 -7.955 -11.212 -9.365 1.00 0.00 C ATOM 266 C GLN A 66 -7.236 -10.404 -10.459 1.00 0.00 C ATOM 267 O GLN A 66 -7.001 -10.900 -11.545 1.00 0.00 O ATOM 268 CB GLN A 66 -8.881 -10.311 -8.529 1.00 0.00 C ATOM 269 CG GLN A 66 -10.266 -10.954 -8.412 1.00 0.00 C ATOM 270 CD GLN A 66 -11.252 -9.942 -7.825 1.00 0.00 C ATOM 271 OE1 GLN A 66 -11.277 -8.796 -8.228 1.00 0.00 O ATOM 272 NE2 GLN A 66 -12.071 -10.319 -6.883 1.00 0.00 N ATOM 0 H GLN A 66 -6.987 -12.816 -8.330 1.00 0.00 H new ATOM 0 HA GLN A 66 -8.523 -11.989 -9.876 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.456 -10.159 -7.537 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.964 -9.329 -8.994 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.609 -11.285 -9.392 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -10.215 -11.838 -7.777 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -12.051 -11.281 -6.544 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -12.732 -9.652 -6.485 1.00 0.00 H new ATOM 281 N SER A 67 -6.883 -9.172 -10.184 1.00 0.00 N ATOM 282 CA SER A 67 -6.179 -8.340 -11.204 1.00 0.00 C ATOM 283 C SER A 67 -4.742 -8.058 -10.750 1.00 0.00 C ATOM 284 O SER A 67 -4.171 -8.808 -9.981 1.00 0.00 O ATOM 285 CB SER A 67 -6.989 -7.044 -11.282 1.00 0.00 C ATOM 286 OG SER A 67 -8.375 -7.358 -11.295 1.00 0.00 O ATOM 0 H SER A 67 -7.054 -8.707 -9.293 1.00 0.00 H new ATOM 0 HA SER A 67 -6.113 -8.834 -12.173 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.757 -6.405 -10.430 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.722 -6.488 -12.180 1.00 0.00 H new ATOM 0 HG SER A 67 -8.897 -6.530 -11.343 1.00 0.00 H new ATOM 292 N TYR A 68 -4.157 -6.983 -11.218 1.00 0.00 N ATOM 293 CA TYR A 68 -2.755 -6.650 -10.815 1.00 0.00 C ATOM 294 C TYR A 68 -2.653 -5.182 -10.393 1.00 0.00 C ATOM 295 O TYR A 68 -3.595 -4.424 -10.513 1.00 0.00 O ATOM 296 CB TYR A 68 -1.897 -6.912 -12.061 1.00 0.00 C ATOM 297 CG TYR A 68 -2.402 -6.087 -13.226 1.00 0.00 C ATOM 298 CD1 TYR A 68 -1.966 -4.766 -13.392 1.00 0.00 C ATOM 299 CD2 TYR A 68 -3.302 -6.647 -14.139 1.00 0.00 C ATOM 300 CE1 TYR A 68 -2.434 -4.006 -14.470 1.00 0.00 C ATOM 301 CE2 TYR A 68 -3.769 -5.886 -15.217 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.336 -4.566 -15.382 1.00 0.00 C ATOM 303 OH TYR A 68 -3.796 -3.815 -16.446 1.00 0.00 O ATOM 0 H TYR A 68 -4.590 -6.321 -11.862 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.426 -7.247 -9.965 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.856 -6.663 -11.854 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.927 -7.971 -12.316 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.269 -4.334 -12.689 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.636 -7.666 -14.012 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -2.099 -2.987 -14.598 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.464 -6.318 -15.922 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.414 -4.353 -16.983 1.00 0.00 H new ATOM 313 N ILE A 69 -1.505 -4.784 -9.908 1.00 0.00 N ATOM 314 CA ILE A 69 -1.315 -3.367 -9.480 1.00 0.00 C ATOM 315 C ILE A 69 0.000 -2.829 -10.054 1.00 0.00 C ATOM 316 O ILE A 69 1.046 -3.430 -9.897 1.00 0.00 O ATOM 317 CB ILE A 69 -1.280 -3.408 -7.946 1.00 0.00 C ATOM 318 CG1 ILE A 69 -1.094 -1.989 -7.401 1.00 0.00 C ATOM 319 CG2 ILE A 69 -0.125 -4.293 -7.465 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.233 -2.003 -5.877 1.00 0.00 C ATOM 0 H ILE A 69 -0.688 -5.383 -9.790 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.108 -2.709 -9.836 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.220 -3.823 -7.582 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.114 -1.606 -7.683 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.836 -1.320 -7.838 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.112 -4.313 -6.375 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.260 -5.306 -7.845 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.819 -3.890 -7.832 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.100 -0.993 -5.490 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.223 -2.369 -5.605 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.474 -2.658 -5.448 1.00 0.00 H new ATOM 332 N CYS A 70 -0.050 -1.709 -10.729 1.00 0.00 N ATOM 333 CA CYS A 70 1.192 -1.136 -11.326 1.00 0.00 C ATOM 334 C CYS A 70 1.753 -0.021 -10.441 1.00 0.00 C ATOM 335 O CYS A 70 1.029 0.846 -9.986 1.00 0.00 O ATOM 336 CB CYS A 70 0.761 -0.569 -12.677 1.00 0.00 C ATOM 337 SG CYS A 70 0.537 -1.919 -13.860 1.00 0.00 S ATOM 0 H CYS A 70 -0.898 -1.167 -10.892 1.00 0.00 H new ATOM 0 HA CYS A 70 1.976 -1.887 -11.424 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.168 -0.010 -12.568 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.512 0.130 -13.046 1.00 0.00 H new ATOM 342 N PHE A 71 3.038 -0.034 -10.207 1.00 0.00 N ATOM 343 CA PHE A 71 3.665 1.028 -9.368 1.00 0.00 C ATOM 344 C PHE A 71 4.239 2.116 -10.276 1.00 0.00 C ATOM 345 O PHE A 71 5.365 2.028 -10.728 1.00 0.00 O ATOM 346 CB PHE A 71 4.781 0.322 -8.597 1.00 0.00 C ATOM 347 CG PHE A 71 4.192 -0.411 -7.416 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.578 0.305 -6.382 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.258 -1.808 -7.356 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.031 -0.375 -5.286 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.711 -2.489 -6.261 1.00 0.00 C ATOM 352 CZ PHE A 71 3.098 -1.772 -5.226 1.00 0.00 C ATOM 0 H PHE A 71 3.684 -0.739 -10.563 1.00 0.00 H new ATOM 0 HA PHE A 71 2.956 1.507 -8.693 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.302 -0.378 -9.250 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.518 1.049 -8.256 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.526 1.383 -6.429 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.731 -2.361 -8.154 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.558 0.178 -4.488 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.762 -3.567 -6.215 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.677 -2.297 -4.381 1.00 0.00 H new ATOM 362 N CYS A 72 3.462 3.130 -10.558 1.00 0.00 N ATOM 363 CA CYS A 72 3.944 4.226 -11.454 1.00 0.00 C ATOM 364 C CYS A 72 4.941 5.120 -10.714 1.00 0.00 C ATOM 365 O CYS A 72 5.298 4.866 -9.580 1.00 0.00 O ATOM 366 CB CYS A 72 2.694 5.034 -11.833 1.00 0.00 C ATOM 367 SG CYS A 72 1.433 3.963 -12.584 1.00 0.00 S ATOM 0 H CYS A 72 2.512 3.247 -10.206 1.00 0.00 H new ATOM 0 HA CYS A 72 4.453 3.829 -12.332 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.285 5.517 -10.945 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.966 5.827 -12.530 1.00 0.00 H new ATOM 372 N LEU A 73 5.381 6.171 -11.354 1.00 0.00 N ATOM 373 CA LEU A 73 6.351 7.104 -10.706 1.00 0.00 C ATOM 374 C LEU A 73 5.602 8.047 -9.747 1.00 0.00 C ATOM 375 O LEU A 73 4.385 8.050 -9.722 1.00 0.00 O ATOM 376 CB LEU A 73 6.984 7.888 -11.865 1.00 0.00 C ATOM 377 CG LEU A 73 8.448 7.476 -12.044 1.00 0.00 C ATOM 378 CD1 LEU A 73 8.525 5.999 -12.437 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.082 8.327 -13.148 1.00 0.00 C ATOM 0 H LEU A 73 5.109 6.425 -12.304 1.00 0.00 H new ATOM 0 HA LEU A 73 7.106 6.584 -10.116 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.431 7.701 -12.785 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.921 8.958 -11.667 1.00 0.00 H new ATOM 0 HG LEU A 73 8.983 7.629 -11.107 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.568 5.710 -12.563 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.072 5.390 -11.654 1.00 0.00 H new ATOM 0 HD13 LEU A 73 7.989 5.843 -13.373 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.124 8.036 -13.278 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.543 8.171 -14.082 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.031 9.380 -12.870 1.00 0.00 H new ATOM 391 N PRO A 74 6.342 8.819 -8.978 1.00 0.00 N ATOM 392 CA PRO A 74 5.702 9.749 -8.009 1.00 0.00 C ATOM 393 C PRO A 74 4.933 10.857 -8.733 1.00 0.00 C ATOM 394 O PRO A 74 4.017 11.441 -8.184 1.00 0.00 O ATOM 395 CB PRO A 74 6.882 10.315 -7.220 1.00 0.00 C ATOM 396 CG PRO A 74 8.056 10.164 -8.131 1.00 0.00 C ATOM 397 CD PRO A 74 7.810 8.916 -8.936 1.00 0.00 C ATOM 0 HA PRO A 74 4.968 9.257 -7.371 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.717 11.360 -6.957 1.00 0.00 H new ATOM 0 HB3 PRO A 74 7.032 9.771 -6.287 1.00 0.00 H new ATOM 0 HG2 PRO A 74 8.157 11.033 -8.782 1.00 0.00 H new ATOM 0 HG3 PRO A 74 8.982 10.083 -7.562 1.00 0.00 H new ATOM 0 HD2 PRO A 74 8.236 8.993 -9.936 1.00 0.00 H new ATOM 0 HD3 PRO A 74 8.257 8.040 -8.466 1.00 0.00 H new ATOM 405 N ALA A 75 5.292 11.147 -9.957 1.00 0.00 N ATOM 406 CA ALA A 75 4.573 12.214 -10.716 1.00 0.00 C ATOM 407 C ALA A 75 3.785 11.605 -11.882 1.00 0.00 C ATOM 408 O ALA A 75 3.452 12.286 -12.834 1.00 0.00 O ATOM 409 CB ALA A 75 5.675 13.136 -11.239 1.00 0.00 C ATOM 0 H ALA A 75 6.051 10.692 -10.463 1.00 0.00 H new ATOM 0 HA ALA A 75 3.853 12.746 -10.094 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.228 13.950 -11.810 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.235 13.547 -10.399 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.349 12.569 -11.881 1.00 0.00 H new ATOM 415 N PHE A 76 3.486 10.327 -11.817 1.00 0.00 N ATOM 416 CA PHE A 76 2.723 9.677 -12.926 1.00 0.00 C ATOM 417 C PHE A 76 1.340 9.241 -12.434 1.00 0.00 C ATOM 418 O PHE A 76 1.071 9.222 -11.247 1.00 0.00 O ATOM 419 CB PHE A 76 3.557 8.457 -13.318 1.00 0.00 C ATOM 420 CG PHE A 76 4.693 8.874 -14.226 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.663 9.781 -13.775 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.781 8.344 -15.519 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.718 10.152 -14.616 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.835 8.718 -16.359 1.00 0.00 C ATOM 425 CZ PHE A 76 6.804 9.621 -15.907 1.00 0.00 C ATOM 0 H PHE A 76 3.738 9.710 -11.045 1.00 0.00 H new ATOM 0 HA PHE A 76 2.564 10.352 -13.767 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.954 7.975 -12.424 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.928 7.724 -13.823 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.596 10.193 -12.779 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.034 7.646 -15.868 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.466 10.849 -14.268 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.901 8.310 -17.357 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.619 9.908 -16.555 1.00 0.00 H new ATOM 435 N GLU A 77 0.464 8.890 -13.341 1.00 0.00 N ATOM 436 CA GLU A 77 -0.906 8.451 -12.940 1.00 0.00 C ATOM 437 C GLU A 77 -1.459 7.446 -13.954 1.00 0.00 C ATOM 438 O GLU A 77 -0.868 7.211 -14.992 1.00 0.00 O ATOM 439 CB GLU A 77 -1.747 9.728 -12.935 1.00 0.00 C ATOM 440 CG GLU A 77 -2.738 9.685 -11.771 1.00 0.00 C ATOM 441 CD GLU A 77 -4.035 10.390 -12.176 1.00 0.00 C ATOM 442 OE1 GLU A 77 -3.954 11.362 -12.908 1.00 0.00 O ATOM 443 OE2 GLU A 77 -5.087 9.944 -11.746 1.00 0.00 O ATOM 0 H GLU A 77 0.640 8.889 -14.346 1.00 0.00 H new ATOM 0 HA GLU A 77 -0.912 7.956 -11.969 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.101 10.601 -12.843 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.283 9.826 -13.879 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -2.945 8.651 -11.494 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.307 10.169 -10.895 1.00 0.00 H new ATOM 450 N GLY A 78 -2.592 6.856 -13.662 1.00 0.00 N ATOM 451 CA GLY A 78 -3.194 5.867 -14.604 1.00 0.00 C ATOM 452 C GLY A 78 -3.083 4.460 -14.014 1.00 0.00 C ATOM 453 O GLY A 78 -2.233 4.191 -13.187 1.00 0.00 O ATOM 0 H GLY A 78 -3.126 7.019 -12.808 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.240 6.114 -14.786 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.684 5.910 -15.566 1.00 0.00 H new ATOM 457 N ARG A 79 -3.939 3.563 -14.435 1.00 0.00 N ATOM 458 CA ARG A 79 -3.889 2.165 -13.904 1.00 0.00 C ATOM 459 C ARG A 79 -2.616 1.465 -14.385 1.00 0.00 C ATOM 460 O ARG A 79 -1.970 0.753 -13.640 1.00 0.00 O ATOM 461 CB ARG A 79 -5.129 1.472 -14.472 1.00 0.00 C ATOM 462 CG ARG A 79 -5.218 0.049 -13.918 1.00 0.00 C ATOM 463 CD ARG A 79 -6.687 -0.348 -13.761 1.00 0.00 C ATOM 464 NE ARG A 79 -7.050 -1.002 -15.055 1.00 0.00 N ATOM 465 CZ ARG A 79 -8.006 -1.907 -15.120 1.00 0.00 C ATOM 466 NH1 ARG A 79 -8.822 -2.115 -14.113 1.00 0.00 N ATOM 467 NH2 ARG A 79 -8.154 -2.601 -16.215 1.00 0.00 N ATOM 0 H ARG A 79 -4.671 3.738 -15.124 1.00 0.00 H new ATOM 0 HA ARG A 79 -3.876 2.140 -12.814 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.025 2.033 -14.208 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.078 1.447 -15.561 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -4.712 -0.646 -14.589 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.710 -0.010 -12.956 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.824 -1.030 -12.922 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.313 0.523 -13.570 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.548 -0.743 -15.904 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.724 -1.570 -13.256 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -9.554 -2.821 -14.187 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -7.534 -2.440 -17.008 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -8.890 -3.304 -16.277 1.00 0.00 H new ATOM 481 N ASN A 80 -2.253 1.669 -15.625 1.00 0.00 N ATOM 482 CA ASN A 80 -1.019 1.025 -16.167 1.00 0.00 C ATOM 483 C ASN A 80 0.067 2.082 -16.384 1.00 0.00 C ATOM 484 O ASN A 80 0.893 1.968 -17.268 1.00 0.00 O ATOM 485 CB ASN A 80 -1.445 0.411 -17.501 1.00 0.00 C ATOM 486 CG ASN A 80 -2.158 -0.918 -17.248 1.00 0.00 C ATOM 487 OD1 ASN A 80 -1.758 -1.682 -16.393 1.00 0.00 O ATOM 488 ND2 ASN A 80 -3.205 -1.228 -17.961 1.00 0.00 N ATOM 0 H ASN A 80 -2.760 2.256 -16.288 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.608 0.276 -15.490 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.106 1.095 -18.033 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.573 0.253 -18.135 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.688 -2.112 -17.800 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -3.541 -0.586 -18.679 1.00 0.00 H new ATOM 495 N CYS A 81 0.065 3.116 -15.577 1.00 0.00 N ATOM 496 CA CYS A 81 1.088 4.207 -15.714 1.00 0.00 C ATOM 497 C CYS A 81 1.056 4.789 -17.133 1.00 0.00 C ATOM 498 O CYS A 81 2.069 4.873 -17.802 1.00 0.00 O ATOM 499 CB CYS A 81 2.455 3.557 -15.433 1.00 0.00 C ATOM 500 SG CYS A 81 2.455 2.728 -13.816 1.00 0.00 S ATOM 0 H CYS A 81 -0.607 3.254 -14.822 1.00 0.00 H new ATOM 0 HA CYS A 81 0.890 5.025 -15.021 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.688 2.836 -16.216 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.236 4.317 -15.457 1.00 0.00 H new ATOM 505 N GLU A 82 -0.103 5.190 -17.592 1.00 0.00 N ATOM 506 CA GLU A 82 -0.210 5.769 -18.966 1.00 0.00 C ATOM 507 C GLU A 82 -0.703 7.221 -18.905 1.00 0.00 C ATOM 508 O GLU A 82 -1.256 7.734 -19.859 1.00 0.00 O ATOM 509 CB GLU A 82 -1.227 4.882 -19.698 1.00 0.00 C ATOM 510 CG GLU A 82 -2.566 4.894 -18.953 1.00 0.00 C ATOM 511 CD GLU A 82 -3.659 4.322 -19.858 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.519 3.184 -20.276 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.616 5.032 -20.120 1.00 0.00 O ATOM 0 H GLU A 82 -0.980 5.141 -17.074 1.00 0.00 H new ATOM 0 HA GLU A 82 0.754 5.789 -19.475 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.366 5.240 -20.718 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.849 3.862 -19.767 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.491 4.305 -18.039 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.820 5.912 -18.657 1.00 0.00 H new ATOM 520 N THR A 83 -0.505 7.884 -17.791 1.00 0.00 N ATOM 521 CA THR A 83 -0.958 9.301 -17.667 1.00 0.00 C ATOM 522 C THR A 83 0.067 10.115 -16.870 1.00 0.00 C ATOM 523 O THR A 83 0.148 10.010 -15.662 1.00 0.00 O ATOM 524 CB THR A 83 -2.287 9.226 -16.915 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.185 8.388 -17.629 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.885 10.628 -16.788 1.00 0.00 C ATOM 0 H THR A 83 -0.048 7.502 -16.963 1.00 0.00 H new ATOM 0 HA THR A 83 -1.065 9.788 -18.636 1.00 0.00 H new ATOM 0 HB THR A 83 -2.119 8.815 -15.919 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.037 8.337 -17.148 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.832 10.572 -16.252 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.195 11.270 -16.240 1.00 0.00 H new ATOM 0 HG23 THR A 83 -3.055 11.043 -17.782 1.00 0.00 H new ATOM 534 N HIS A 84 0.846 10.923 -17.543 1.00 0.00 N ATOM 535 CA HIS A 84 1.870 11.748 -16.834 1.00 0.00 C ATOM 536 C HIS A 84 1.220 12.997 -16.233 1.00 0.00 C ATOM 537 O HIS A 84 0.481 13.701 -16.895 1.00 0.00 O ATOM 538 CB HIS A 84 2.884 12.137 -17.911 1.00 0.00 C ATOM 539 CG HIS A 84 4.222 12.389 -17.273 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.415 12.154 -17.937 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.571 12.857 -16.030 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.416 12.478 -17.099 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.958 12.912 -15.923 1.00 0.00 N ATOM 0 H HIS A 84 0.817 11.047 -18.555 1.00 0.00 H new ATOM 0 HA HIS A 84 2.338 11.206 -16.012 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.967 11.342 -18.652 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.547 13.030 -18.438 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.875 13.139 -15.254 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.464 12.397 -17.348 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.506 13.218 -15.119 1.00 0.00 H new ATOM 551 N LYS A 85 1.492 13.273 -14.983 1.00 0.00 N ATOM 552 CA LYS A 85 0.894 14.476 -14.328 1.00 0.00 C ATOM 553 C LYS A 85 1.778 15.702 -14.568 1.00 0.00 C ATOM 554 O LYS A 85 2.651 15.693 -15.414 1.00 0.00 O ATOM 555 CB LYS A 85 0.846 14.132 -12.838 1.00 0.00 C ATOM 556 CG LYS A 85 -0.071 12.927 -12.622 1.00 0.00 C ATOM 557 CD LYS A 85 -1.484 13.414 -12.292 1.00 0.00 C ATOM 558 CE LYS A 85 -1.492 14.060 -10.906 1.00 0.00 C ATOM 559 NZ LYS A 85 -2.391 15.240 -11.037 1.00 0.00 N ATOM 0 H LYS A 85 2.104 12.716 -14.386 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.093 14.715 -14.723 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.849 13.910 -12.473 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.481 14.987 -12.268 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.089 12.305 -13.517 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.310 12.307 -11.811 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.816 14.132 -13.041 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.183 12.578 -12.319 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -1.859 13.366 -10.149 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -0.488 14.360 -10.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -2.448 15.736 -10.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -2.013 15.886 -11.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.341 14.923 -11.318 1.00 0.00 H new ATOM 573 N ASP A 86 1.556 16.762 -13.825 1.00 0.00 N ATOM 574 CA ASP A 86 2.376 18.008 -13.994 1.00 0.00 C ATOM 575 C ASP A 86 2.381 18.461 -15.460 1.00 0.00 C ATOM 576 O ASP A 86 3.421 18.735 -16.030 1.00 0.00 O ATOM 577 CB ASP A 86 3.790 17.629 -13.545 1.00 0.00 C ATOM 578 CG ASP A 86 4.436 18.819 -12.833 1.00 0.00 C ATOM 579 OD1 ASP A 86 4.225 19.935 -13.278 1.00 0.00 O ATOM 580 OD2 ASP A 86 5.131 18.594 -11.855 1.00 0.00 O ATOM 0 H ASP A 86 0.837 16.818 -13.104 1.00 0.00 H new ATOM 0 HA ASP A 86 1.973 18.837 -13.412 1.00 0.00 H new ATOM 0 HB2 ASP A 86 3.752 16.769 -12.877 1.00 0.00 H new ATOM 0 HB3 ASP A 86 4.391 17.337 -14.407 1.00 0.00 H new ATOM 585 N ASP A 87 1.225 18.540 -16.069 1.00 0.00 N ATOM 586 CA ASP A 87 1.151 18.974 -17.496 1.00 0.00 C ATOM 587 C ASP A 87 0.683 20.429 -17.583 1.00 0.00 C ATOM 588 O ASP A 87 -0.476 20.703 -17.835 1.00 0.00 O ATOM 589 CB ASP A 87 0.126 18.041 -18.141 1.00 0.00 C ATOM 590 CG ASP A 87 0.124 18.254 -19.656 1.00 0.00 C ATOM 591 OD1 ASP A 87 -0.046 19.387 -20.075 1.00 0.00 O ATOM 592 OD2 ASP A 87 0.292 17.280 -20.371 1.00 0.00 O ATOM 0 H ASP A 87 0.327 18.322 -15.637 1.00 0.00 H new ATOM 0 HA ASP A 87 2.119 18.922 -17.994 1.00 0.00 H new ATOM 0 HB2 ASP A 87 0.367 17.003 -17.909 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -0.866 18.237 -17.734 1.00 0.00 H new ATOM 597 N GLY A 88 1.577 21.363 -17.374 1.00 0.00 N ATOM 598 CA GLY A 88 1.194 22.803 -17.442 1.00 0.00 C ATOM 599 C GLY A 88 2.193 23.557 -18.322 1.00 0.00 C ATOM 600 O GLY A 88 1.861 24.024 -19.394 1.00 0.00 O ATOM 0 H GLY A 88 2.558 21.188 -17.159 1.00 0.00 H new ATOM 0 HA2 GLY A 88 0.188 22.904 -17.848 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.178 23.234 -16.441 1.00 0.00 H new ATOM 604 N SER A 89 3.422 23.679 -17.875 1.00 0.00 N ATOM 605 CA SER A 89 4.465 24.403 -18.675 1.00 0.00 C ATOM 606 C SER A 89 3.974 25.801 -19.071 1.00 0.00 C ATOM 607 O SER A 89 4.151 26.234 -20.194 1.00 0.00 O ATOM 608 CB SER A 89 4.694 23.542 -19.919 1.00 0.00 C ATOM 609 OG SER A 89 6.018 23.750 -20.396 1.00 0.00 O ATOM 0 H SER A 89 3.750 23.306 -16.984 1.00 0.00 H new ATOM 0 HA SER A 89 5.383 24.545 -18.104 1.00 0.00 H new ATOM 0 HB2 SER A 89 4.542 22.489 -19.680 1.00 0.00 H new ATOM 0 HB3 SER A 89 3.971 23.801 -20.693 1.00 0.00 H new ATOM 0 HG SER A 89 6.169 23.199 -21.192 1.00 0.00 H new ATOM 615 N ALA A 90 3.361 26.505 -18.154 1.00 0.00 N ATOM 616 CA ALA A 90 2.855 27.875 -18.467 1.00 0.00 C ATOM 617 C ALA A 90 3.078 28.807 -17.272 1.00 0.00 C ATOM 618 O ALA A 90 2.873 28.363 -16.153 1.00 0.00 O ATOM 619 CB ALA A 90 1.361 27.694 -18.734 1.00 0.00 C ATOM 620 OXT ALA A 90 3.449 29.947 -17.496 1.00 0.00 O ATOM 0 H ALA A 90 3.189 26.189 -17.200 1.00 0.00 H new ATOM 0 HA ALA A 90 3.370 28.321 -19.318 1.00 0.00 H new ATOM 0 HB1 ALA A 90 0.914 28.659 -18.972 1.00 0.00 H new ATOM 0 HB2 ALA A 90 1.221 27.012 -19.573 1.00 0.00 H new ATOM 0 HB3 ALA A 90 0.880 27.281 -17.847 1.00 0.00 H new TER 626 ALA A 90