USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=10 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 30:sc= -0.398 USER MOD Set 1.2: A 80 ASN : amide:sc= -1.53 K(o=-1.9,f=1.8) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.853 K(o=-0.85,f=-0.29) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.0896 X(o=-0.09,f=0) USER MOD Single : A 57 ASN : amide:sc= -3.82 K(o=-3.8,f=-6.1!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.217 K(o=-0.22,f=0.46) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 SER OG : rot -30:sc= 0.00486 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.026 USER MOD Single : A 84 HIS : no HE2:sc= -2.55 X(o=-2.5,f=-2.4!) USER MOD Single : A 85 LYS NZ :NH3+ 147:sc= -0.0021 (180deg=-0.526) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -1.037 -20.630 -10.257 1.00 0.00 N ATOM 2 CA SER A 45 -1.946 -20.150 -11.339 1.00 0.00 C ATOM 3 C SER A 45 -3.149 -19.421 -10.735 1.00 0.00 C ATOM 4 O SER A 45 -3.958 -20.010 -10.043 1.00 0.00 O ATOM 5 CB SER A 45 -2.395 -21.415 -12.068 1.00 0.00 C ATOM 6 OG SER A 45 -3.103 -21.052 -13.246 1.00 0.00 O ATOM 0 HA SER A 45 -1.454 -19.446 -12.010 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.530 -22.027 -12.324 1.00 0.00 H new ATOM 0 HB3 SER A 45 -3.031 -22.017 -11.419 1.00 0.00 H new ATOM 0 HG SER A 45 -3.391 -21.862 -13.717 1.00 0.00 H new ATOM 14 N ASP A 46 -3.269 -18.144 -10.993 1.00 0.00 N ATOM 15 CA ASP A 46 -4.418 -17.366 -10.438 1.00 0.00 C ATOM 16 C ASP A 46 -4.573 -16.038 -11.189 1.00 0.00 C ATOM 17 O ASP A 46 -4.608 -14.979 -10.592 1.00 0.00 O ATOM 18 CB ASP A 46 -4.067 -17.121 -8.965 1.00 0.00 C ATOM 19 CG ASP A 46 -2.740 -16.361 -8.860 1.00 0.00 C ATOM 20 OD1 ASP A 46 -1.709 -16.976 -9.077 1.00 0.00 O ATOM 21 OD2 ASP A 46 -2.779 -15.178 -8.565 1.00 0.00 O ATOM 0 H ASP A 46 -2.619 -17.605 -11.565 1.00 0.00 H new ATOM 0 HA ASP A 46 -5.363 -17.899 -10.543 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -4.861 -16.550 -8.484 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.993 -18.072 -8.437 1.00 0.00 H new ATOM 26 N GLY A 47 -4.666 -16.094 -12.494 1.00 0.00 N ATOM 27 CA GLY A 47 -4.819 -14.842 -13.293 1.00 0.00 C ATOM 28 C GLY A 47 -3.448 -14.190 -13.488 1.00 0.00 C ATOM 29 O GLY A 47 -2.931 -13.538 -12.601 1.00 0.00 O ATOM 0 H GLY A 47 -4.642 -16.955 -13.041 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.267 -15.068 -14.261 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -5.492 -14.153 -12.783 1.00 0.00 H new ATOM 33 N ASP A 48 -2.860 -14.363 -14.645 1.00 0.00 N ATOM 34 CA ASP A 48 -1.521 -13.757 -14.909 1.00 0.00 C ATOM 35 C ASP A 48 -1.686 -12.356 -15.506 1.00 0.00 C ATOM 36 O ASP A 48 -1.551 -12.161 -16.700 1.00 0.00 O ATOM 37 CB ASP A 48 -0.854 -14.697 -15.916 1.00 0.00 C ATOM 38 CG ASP A 48 0.181 -15.570 -15.202 1.00 0.00 C ATOM 39 OD1 ASP A 48 -0.177 -16.198 -14.220 1.00 0.00 O ATOM 40 OD2 ASP A 48 1.316 -15.594 -15.650 1.00 0.00 O ATOM 0 H ASP A 48 -3.251 -14.899 -15.419 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.928 -13.647 -14.001 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.606 -15.325 -16.394 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.373 -14.118 -16.705 1.00 0.00 H new ATOM 45 N GLN A 49 -1.976 -11.382 -14.682 1.00 0.00 N ATOM 46 CA GLN A 49 -2.151 -9.989 -15.191 1.00 0.00 C ATOM 47 C GLN A 49 -0.803 -9.260 -15.210 1.00 0.00 C ATOM 48 O GLN A 49 -0.539 -8.449 -16.078 1.00 0.00 O ATOM 49 CB GLN A 49 -3.107 -9.321 -14.201 1.00 0.00 C ATOM 50 CG GLN A 49 -4.451 -10.052 -14.218 1.00 0.00 C ATOM 51 CD GLN A 49 -5.127 -9.847 -15.575 1.00 0.00 C ATOM 52 OE1 GLN A 49 -5.935 -8.954 -15.736 1.00 0.00 O ATOM 53 NE2 GLN A 49 -4.829 -10.643 -16.566 1.00 0.00 N ATOM 0 H GLN A 49 -2.099 -11.492 -13.676 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.539 -9.968 -16.209 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.682 -9.342 -13.198 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.248 -8.273 -14.465 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.301 -11.115 -14.032 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.092 -9.676 -13.420 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.151 -11.393 -16.432 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.274 -10.515 -17.475 1.00 0.00 H new ATOM 62 N CYS A 50 0.046 -9.545 -14.257 1.00 0.00 N ATOM 63 CA CYS A 50 1.382 -8.876 -14.208 1.00 0.00 C ATOM 64 C CYS A 50 2.374 -9.586 -15.138 1.00 0.00 C ATOM 65 O CYS A 50 3.345 -9.001 -15.581 1.00 0.00 O ATOM 66 CB CYS A 50 1.829 -8.995 -12.751 1.00 0.00 C ATOM 67 SG CYS A 50 3.393 -8.111 -12.519 1.00 0.00 S ATOM 0 H CYS A 50 -0.128 -10.215 -13.508 1.00 0.00 H new ATOM 0 HA CYS A 50 1.334 -7.838 -14.538 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.066 -8.583 -12.091 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.950 -10.044 -12.482 1.00 0.00 H new ATOM 72 N ALA A 51 2.138 -10.842 -15.435 1.00 0.00 N ATOM 73 CA ALA A 51 3.069 -11.596 -16.336 1.00 0.00 C ATOM 74 C ALA A 51 3.218 -10.884 -17.688 1.00 0.00 C ATOM 75 O ALA A 51 4.182 -11.093 -18.400 1.00 0.00 O ATOM 76 CB ALA A 51 2.421 -12.968 -16.526 1.00 0.00 C ATOM 0 H ALA A 51 1.341 -11.378 -15.093 1.00 0.00 H new ATOM 0 HA ALA A 51 4.069 -11.669 -15.910 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.047 -13.579 -17.177 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.316 -13.458 -15.558 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.437 -12.846 -16.979 1.00 0.00 H new ATOM 82 N SER A 52 2.272 -10.051 -18.047 1.00 0.00 N ATOM 83 CA SER A 52 2.359 -9.330 -19.354 1.00 0.00 C ATOM 84 C SER A 52 3.101 -7.991 -19.204 1.00 0.00 C ATOM 85 O SER A 52 3.241 -7.250 -20.158 1.00 0.00 O ATOM 86 CB SER A 52 0.908 -9.090 -19.767 1.00 0.00 C ATOM 87 OG SER A 52 0.792 -9.223 -21.177 1.00 0.00 O ATOM 0 H SER A 52 1.443 -9.840 -17.491 1.00 0.00 H new ATOM 0 HA SER A 52 2.914 -9.906 -20.095 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.253 -9.804 -19.268 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.590 -8.095 -19.457 1.00 0.00 H new ATOM 0 HG SER A 52 -0.138 -9.071 -21.444 1.00 0.00 H new ATOM 93 N SER A 53 3.579 -7.671 -18.018 1.00 0.00 N ATOM 94 CA SER A 53 4.314 -6.377 -17.814 1.00 0.00 C ATOM 95 C SER A 53 3.488 -5.186 -18.340 1.00 0.00 C ATOM 96 O SER A 53 3.978 -4.401 -19.129 1.00 0.00 O ATOM 97 CB SER A 53 5.617 -6.524 -18.603 1.00 0.00 C ATOM 98 OG SER A 53 6.383 -7.585 -18.051 1.00 0.00 O ATOM 0 H SER A 53 3.491 -8.251 -17.184 1.00 0.00 H new ATOM 0 HA SER A 53 4.499 -6.180 -16.758 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.400 -6.725 -19.652 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.184 -5.594 -18.567 1.00 0.00 H new ATOM 0 HG SER A 53 7.218 -7.683 -18.555 1.00 0.00 H new ATOM 104 N PRO A 54 2.254 -5.085 -17.891 1.00 0.00 N ATOM 105 CA PRO A 54 1.382 -3.971 -18.343 1.00 0.00 C ATOM 106 C PRO A 54 1.816 -2.649 -17.701 1.00 0.00 C ATOM 107 O PRO A 54 1.572 -1.583 -18.234 1.00 0.00 O ATOM 108 CB PRO A 54 -0.006 -4.381 -17.854 1.00 0.00 C ATOM 109 CG PRO A 54 0.242 -5.292 -16.695 1.00 0.00 C ATOM 110 CD PRO A 54 1.562 -5.974 -16.942 1.00 0.00 C ATOM 0 HA PRO A 54 1.421 -3.810 -19.420 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.591 -3.512 -17.554 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.567 -4.887 -18.640 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.268 -4.730 -15.762 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.559 -6.025 -16.603 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.129 -6.090 -16.019 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.423 -6.972 -17.359 1.00 0.00 H new ATOM 118 N CYS A 55 2.455 -2.711 -16.558 1.00 0.00 N ATOM 119 CA CYS A 55 2.905 -1.457 -15.874 1.00 0.00 C ATOM 120 C CYS A 55 3.878 -0.684 -16.771 1.00 0.00 C ATOM 121 O CYS A 55 5.022 -1.065 -16.931 1.00 0.00 O ATOM 122 CB CYS A 55 3.611 -1.920 -14.595 1.00 0.00 C ATOM 123 SG CYS A 55 2.450 -2.841 -13.551 1.00 0.00 S ATOM 0 H CYS A 55 2.685 -3.576 -16.069 1.00 0.00 H new ATOM 0 HA CYS A 55 2.071 -0.790 -15.656 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.465 -2.549 -14.847 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.999 -1.059 -14.051 1.00 0.00 H new ATOM 128 N GLN A 56 3.426 0.395 -17.358 1.00 0.00 N ATOM 129 CA GLN A 56 4.316 1.200 -18.251 1.00 0.00 C ATOM 130 C GLN A 56 5.156 2.186 -17.433 1.00 0.00 C ATOM 131 O GLN A 56 5.301 2.052 -16.233 1.00 0.00 O ATOM 132 CB GLN A 56 3.359 1.955 -19.177 1.00 0.00 C ATOM 133 CG GLN A 56 3.946 2.013 -20.588 1.00 0.00 C ATOM 134 CD GLN A 56 3.475 0.797 -21.387 1.00 0.00 C ATOM 135 OE1 GLN A 56 4.275 -0.025 -21.791 1.00 0.00 O ATOM 136 NE2 GLN A 56 2.203 0.646 -21.635 1.00 0.00 N ATOM 0 H GLN A 56 2.477 0.755 -17.258 1.00 0.00 H new ATOM 0 HA GLN A 56 5.019 0.574 -18.801 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.389 1.458 -19.196 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.193 2.964 -18.800 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.634 2.931 -21.086 1.00 0.00 H new ATOM 0 HG3 GLN A 56 5.035 2.030 -20.540 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.532 1.335 -21.296 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.880 -0.161 -22.168 1.00 0.00 H new ATOM 145 N ASN A 57 5.710 3.180 -18.082 1.00 0.00 N ATOM 146 CA ASN A 57 6.551 4.202 -17.371 1.00 0.00 C ATOM 147 C ASN A 57 7.678 3.532 -16.574 1.00 0.00 C ATOM 148 O ASN A 57 8.204 4.103 -15.637 1.00 0.00 O ATOM 149 CB ASN A 57 5.601 4.947 -16.420 1.00 0.00 C ATOM 150 CG ASN A 57 4.394 5.503 -17.187 1.00 0.00 C ATOM 151 OD1 ASN A 57 3.314 5.603 -16.639 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.527 5.881 -18.431 1.00 0.00 N ATOM 0 H ASN A 57 5.616 3.331 -19.086 1.00 0.00 H new ATOM 0 HA ASN A 57 7.025 4.878 -18.082 1.00 0.00 H new ATOM 0 HB2 ASN A 57 5.260 4.272 -15.635 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.134 5.762 -15.930 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.726 6.258 -18.938 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.432 5.799 -18.895 1.00 0.00 H new ATOM 159 N GLY A 58 8.056 2.332 -16.941 1.00 0.00 N ATOM 160 CA GLY A 58 9.154 1.630 -16.209 1.00 0.00 C ATOM 161 C GLY A 58 8.768 1.446 -14.740 1.00 0.00 C ATOM 162 O GLY A 58 9.610 1.486 -13.861 1.00 0.00 O ATOM 0 H GLY A 58 7.651 1.808 -17.717 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.346 0.660 -16.668 1.00 0.00 H new ATOM 0 HA3 GLY A 58 10.077 2.205 -16.282 1.00 0.00 H new ATOM 166 N GLY A 59 7.505 1.245 -14.469 1.00 0.00 N ATOM 167 CA GLY A 59 7.056 1.056 -13.058 1.00 0.00 C ATOM 168 C GLY A 59 7.250 -0.405 -12.651 1.00 0.00 C ATOM 169 O GLY A 59 7.466 -1.265 -13.485 1.00 0.00 O ATOM 0 H GLY A 59 6.762 1.203 -15.167 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.624 1.708 -12.394 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.007 1.336 -12.959 1.00 0.00 H new ATOM 173 N SER A 60 7.172 -0.692 -11.376 1.00 0.00 N ATOM 174 CA SER A 60 7.347 -2.100 -10.907 1.00 0.00 C ATOM 175 C SER A 60 5.994 -2.816 -10.886 1.00 0.00 C ATOM 176 O SER A 60 5.053 -2.362 -10.262 1.00 0.00 O ATOM 177 CB SER A 60 7.925 -1.985 -9.493 1.00 0.00 C ATOM 178 OG SER A 60 9.091 -2.791 -9.397 1.00 0.00 O ATOM 0 H SER A 60 6.994 -0.010 -10.638 1.00 0.00 H new ATOM 0 HA SER A 60 8.001 -2.677 -11.561 1.00 0.00 H new ATOM 0 HB2 SER A 60 8.167 -0.946 -9.270 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.186 -2.305 -8.758 1.00 0.00 H new ATOM 0 HG SER A 60 9.465 -2.719 -8.494 1.00 0.00 H new ATOM 184 N CYS A 61 5.891 -3.926 -11.571 1.00 0.00 N ATOM 185 CA CYS A 61 4.600 -4.676 -11.605 1.00 0.00 C ATOM 186 C CYS A 61 4.545 -5.704 -10.472 1.00 0.00 C ATOM 187 O CYS A 61 5.466 -6.475 -10.275 1.00 0.00 O ATOM 188 CB CYS A 61 4.587 -5.371 -12.968 1.00 0.00 C ATOM 189 SG CYS A 61 3.016 -6.243 -13.193 1.00 0.00 S ATOM 0 H CYS A 61 6.648 -4.346 -12.110 1.00 0.00 H new ATOM 0 HA CYS A 61 3.739 -4.021 -11.471 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.724 -4.637 -13.762 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.417 -6.074 -13.037 1.00 0.00 H new ATOM 194 N LYS A 62 3.466 -5.721 -9.733 1.00 0.00 N ATOM 195 CA LYS A 62 3.330 -6.698 -8.612 1.00 0.00 C ATOM 196 C LYS A 62 1.961 -7.380 -8.678 1.00 0.00 C ATOM 197 O LYS A 62 0.961 -6.750 -8.967 1.00 0.00 O ATOM 198 CB LYS A 62 3.454 -5.861 -7.338 1.00 0.00 C ATOM 199 CG LYS A 62 4.241 -6.644 -6.285 1.00 0.00 C ATOM 200 CD LYS A 62 3.749 -6.261 -4.888 1.00 0.00 C ATOM 201 CE LYS A 62 4.506 -7.074 -3.837 1.00 0.00 C ATOM 202 NZ LYS A 62 4.262 -6.363 -2.552 1.00 0.00 N ATOM 0 H LYS A 62 2.669 -5.097 -9.859 1.00 0.00 H new ATOM 0 HA LYS A 62 4.082 -7.486 -8.653 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.957 -4.919 -7.557 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.464 -5.612 -6.956 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.116 -7.715 -6.445 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.306 -6.430 -6.378 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.901 -5.195 -4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.678 -6.447 -4.805 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.143 -8.101 -3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.571 -7.122 -4.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.750 -6.862 -1.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.624 -5.390 -2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.241 -6.339 -2.357 1.00 0.00 H new ATOM 216 N ASP A 63 1.911 -8.661 -8.416 1.00 0.00 N ATOM 217 CA ASP A 63 0.606 -9.389 -8.466 1.00 0.00 C ATOM 218 C ASP A 63 -0.160 -9.197 -7.151 1.00 0.00 C ATOM 219 O ASP A 63 0.409 -9.266 -6.078 1.00 0.00 O ATOM 220 CB ASP A 63 0.972 -10.863 -8.677 1.00 0.00 C ATOM 221 CG ASP A 63 1.843 -11.362 -7.518 1.00 0.00 C ATOM 222 OD1 ASP A 63 1.283 -11.718 -6.494 1.00 0.00 O ATOM 223 OD2 ASP A 63 3.052 -11.380 -7.675 1.00 0.00 O ATOM 0 H ASP A 63 2.717 -9.235 -8.169 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.041 -9.020 -9.262 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.066 -11.464 -8.746 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.505 -10.982 -9.620 1.00 0.00 H new ATOM 228 N GLN A 64 -1.445 -8.957 -7.232 1.00 0.00 N ATOM 229 CA GLN A 64 -2.255 -8.760 -5.993 1.00 0.00 C ATOM 230 C GLN A 64 -3.572 -9.533 -6.098 1.00 0.00 C ATOM 231 O GLN A 64 -4.628 -8.958 -6.282 1.00 0.00 O ATOM 232 CB GLN A 64 -2.516 -7.254 -5.926 1.00 0.00 C ATOM 233 CG GLN A 64 -1.238 -6.531 -5.498 1.00 0.00 C ATOM 234 CD GLN A 64 -0.918 -6.877 -4.042 1.00 0.00 C ATOM 235 OE1 GLN A 64 -0.199 -7.818 -3.772 1.00 0.00 O ATOM 236 NE2 GLN A 64 -1.428 -6.151 -3.085 1.00 0.00 N ATOM 0 H GLN A 64 -1.968 -8.889 -8.105 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.745 -9.123 -5.101 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.845 -6.888 -6.899 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.319 -7.045 -5.219 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.409 -6.823 -6.143 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.363 -5.454 -5.608 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.032 -5.361 -3.311 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -1.223 -6.374 -2.111 1.00 0.00 H new ATOM 245 N LEU A 65 -3.515 -10.840 -5.986 1.00 0.00 N ATOM 246 CA LEU A 65 -4.758 -11.676 -6.081 1.00 0.00 C ATOM 247 C LEU A 65 -5.516 -11.368 -7.379 1.00 0.00 C ATOM 248 O LEU A 65 -6.268 -10.418 -7.454 1.00 0.00 O ATOM 249 CB LEU A 65 -5.605 -11.297 -4.853 1.00 0.00 C ATOM 250 CG LEU A 65 -6.042 -12.558 -4.090 1.00 0.00 C ATOM 251 CD1 LEU A 65 -6.864 -13.468 -5.010 1.00 0.00 C ATOM 252 CD2 LEU A 65 -4.808 -13.315 -3.584 1.00 0.00 C ATOM 0 H LEU A 65 -2.656 -11.368 -5.832 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.529 -12.741 -6.097 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.030 -10.647 -4.194 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.483 -10.734 -5.169 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.656 -12.262 -3.239 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -7.170 -14.359 -4.462 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -7.749 -12.933 -5.355 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -6.259 -13.760 -5.868 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.125 -14.207 -3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -4.186 -13.605 -4.431 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -4.235 -12.672 -2.917 1.00 0.00 H new ATOM 264 N GLN A 66 -5.319 -12.174 -8.398 1.00 0.00 N ATOM 265 CA GLN A 66 -6.014 -11.953 -9.715 1.00 0.00 C ATOM 266 C GLN A 66 -5.587 -10.614 -10.332 1.00 0.00 C ATOM 267 O GLN A 66 -4.784 -10.576 -11.246 1.00 0.00 O ATOM 268 CB GLN A 66 -7.527 -11.964 -9.417 1.00 0.00 C ATOM 269 CG GLN A 66 -8.197 -13.117 -10.170 1.00 0.00 C ATOM 270 CD GLN A 66 -9.705 -12.873 -10.240 1.00 0.00 C ATOM 271 OE1 GLN A 66 -10.178 -12.156 -11.101 1.00 0.00 O ATOM 272 NE2 GLN A 66 -10.487 -13.442 -9.364 1.00 0.00 N ATOM 0 H GLN A 66 -4.700 -12.985 -8.375 1.00 0.00 H new ATOM 0 HA GLN A 66 -5.753 -12.729 -10.435 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.695 -12.072 -8.345 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.972 -11.015 -9.716 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -7.784 -13.197 -11.175 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -7.994 -14.062 -9.665 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -10.091 -14.043 -8.642 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.494 -13.285 -9.402 1.00 0.00 H new ATOM 281 N SER A 67 -6.115 -9.521 -9.842 1.00 0.00 N ATOM 282 CA SER A 67 -5.740 -8.185 -10.402 1.00 0.00 C ATOM 283 C SER A 67 -4.244 -7.930 -10.201 1.00 0.00 C ATOM 284 O SER A 67 -3.489 -8.832 -9.890 1.00 0.00 O ATOM 285 CB SER A 67 -6.566 -7.168 -9.612 1.00 0.00 C ATOM 286 OG SER A 67 -6.047 -7.065 -8.293 1.00 0.00 O ATOM 0 H SER A 67 -6.790 -9.495 -9.078 1.00 0.00 H new ATOM 0 HA SER A 67 -5.936 -8.121 -11.472 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.535 -6.196 -10.104 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.611 -7.476 -9.581 1.00 0.00 H new ATOM 0 HG SER A 67 -5.657 -7.924 -8.027 1.00 0.00 H new ATOM 292 N TYR A 68 -3.813 -6.706 -10.377 1.00 0.00 N ATOM 293 CA TYR A 68 -2.365 -6.382 -10.199 1.00 0.00 C ATOM 294 C TYR A 68 -2.194 -4.937 -9.723 1.00 0.00 C ATOM 295 O TYR A 68 -3.146 -4.184 -9.637 1.00 0.00 O ATOM 296 CB TYR A 68 -1.729 -6.573 -11.583 1.00 0.00 C ATOM 297 CG TYR A 68 -2.412 -5.681 -12.599 1.00 0.00 C ATOM 298 CD1 TYR A 68 -3.565 -6.124 -13.257 1.00 0.00 C ATOM 299 CD2 TYR A 68 -1.891 -4.412 -12.878 1.00 0.00 C ATOM 300 CE1 TYR A 68 -4.197 -5.298 -14.195 1.00 0.00 C ATOM 301 CE2 TYR A 68 -2.522 -3.587 -13.815 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.675 -4.029 -14.474 1.00 0.00 C ATOM 303 OH TYR A 68 -4.296 -3.215 -15.399 1.00 0.00 O ATOM 0 H TYR A 68 -4.403 -5.916 -10.637 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.897 -7.019 -9.449 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.666 -6.338 -11.538 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.812 -7.616 -11.889 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.967 -7.103 -13.041 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.002 -4.070 -12.370 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.087 -5.640 -14.703 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.119 -2.608 -14.030 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.257 -3.406 -15.410 1.00 0.00 H new ATOM 313 N ILE A 69 -0.982 -4.549 -9.423 1.00 0.00 N ATOM 314 CA ILE A 69 -0.726 -3.154 -8.959 1.00 0.00 C ATOM 315 C ILE A 69 0.610 -2.660 -9.525 1.00 0.00 C ATOM 316 O ILE A 69 1.646 -3.260 -9.304 1.00 0.00 O ATOM 317 CB ILE A 69 -0.684 -3.241 -7.427 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.425 -1.850 -6.842 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.430 -4.194 -6.982 1.00 0.00 C ATOM 320 CD1 ILE A 69 -0.559 -1.903 -5.319 1.00 0.00 C ATOM 0 H ILE A 69 -0.154 -5.142 -9.480 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.490 -2.451 -9.293 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.641 -3.619 -7.068 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.572 -1.508 -7.118 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.134 -1.132 -7.255 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.450 -4.247 -5.893 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.244 -5.187 -7.391 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.390 -3.826 -7.345 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.375 -0.913 -4.903 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -1.565 -2.227 -5.053 1.00 0.00 H new ATOM 0 HD13 ILE A 69 0.167 -2.608 -4.914 1.00 0.00 H new ATOM 332 N CYS A 70 0.588 -1.576 -10.260 1.00 0.00 N ATOM 333 CA CYS A 70 1.851 -1.044 -10.851 1.00 0.00 C ATOM 334 C CYS A 70 2.499 -0.031 -9.904 1.00 0.00 C ATOM 335 O CYS A 70 1.842 0.847 -9.375 1.00 0.00 O ATOM 336 CB CYS A 70 1.428 -0.360 -12.151 1.00 0.00 C ATOM 337 SG CYS A 70 0.868 -1.603 -13.341 1.00 0.00 S ATOM 0 H CYS A 70 -0.251 -1.037 -10.475 1.00 0.00 H new ATOM 0 HA CYS A 70 2.584 -1.832 -11.023 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.629 0.354 -11.954 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.264 0.203 -12.565 1.00 0.00 H new ATOM 342 N PHE A 71 3.787 -0.140 -9.700 1.00 0.00 N ATOM 343 CA PHE A 71 4.496 0.818 -8.802 1.00 0.00 C ATOM 344 C PHE A 71 5.253 1.845 -9.647 1.00 0.00 C ATOM 345 O PHE A 71 6.469 1.878 -9.664 1.00 0.00 O ATOM 346 CB PHE A 71 5.467 -0.041 -7.991 1.00 0.00 C ATOM 347 CG PHE A 71 4.723 -0.716 -6.863 1.00 0.00 C ATOM 348 CD1 PHE A 71 4.371 0.013 -5.721 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.383 -2.071 -6.961 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.680 -0.613 -4.676 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.692 -2.696 -5.916 1.00 0.00 C ATOM 352 CZ PHE A 71 3.341 -1.967 -4.774 1.00 0.00 C ATOM 0 H PHE A 71 4.380 -0.856 -10.120 1.00 0.00 H new ATOM 0 HA PHE A 71 3.816 1.371 -8.154 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.931 -0.789 -8.634 1.00 0.00 H new ATOM 0 HB3 PHE A 71 6.270 0.578 -7.592 1.00 0.00 H new ATOM 0 HD1 PHE A 71 4.632 1.058 -5.646 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.654 -2.634 -7.842 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.409 -0.051 -3.795 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.430 -3.741 -5.991 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.808 -2.450 -3.968 1.00 0.00 H new ATOM 362 N CYS A 72 4.534 2.675 -10.356 1.00 0.00 N ATOM 363 CA CYS A 72 5.192 3.701 -11.221 1.00 0.00 C ATOM 364 C CYS A 72 5.628 4.907 -10.389 1.00 0.00 C ATOM 365 O CYS A 72 5.603 4.877 -9.173 1.00 0.00 O ATOM 366 CB CYS A 72 4.122 4.107 -12.232 1.00 0.00 C ATOM 367 SG CYS A 72 3.724 2.681 -13.271 1.00 0.00 S ATOM 0 H CYS A 72 3.514 2.687 -10.374 1.00 0.00 H new ATOM 0 HA CYS A 72 6.089 3.315 -11.704 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.229 4.457 -11.715 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.479 4.933 -12.847 1.00 0.00 H new ATOM 372 N LEU A 73 6.025 5.968 -11.042 1.00 0.00 N ATOM 373 CA LEU A 73 6.464 7.190 -10.304 1.00 0.00 C ATOM 374 C LEU A 73 5.236 7.952 -9.775 1.00 0.00 C ATOM 375 O LEU A 73 4.142 7.780 -10.281 1.00 0.00 O ATOM 376 CB LEU A 73 7.228 8.028 -11.338 1.00 0.00 C ATOM 377 CG LEU A 73 8.731 7.936 -11.073 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.233 6.542 -11.458 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.460 8.988 -11.912 1.00 0.00 C ATOM 0 H LEU A 73 6.064 6.041 -12.059 1.00 0.00 H new ATOM 0 HA LEU A 73 7.087 6.956 -9.440 1.00 0.00 H new ATOM 0 HB2 LEU A 73 7.005 7.673 -12.344 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.904 9.067 -11.288 1.00 0.00 H new ATOM 0 HG LEU A 73 8.925 8.113 -10.015 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.305 6.476 -11.269 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.713 5.791 -10.863 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.039 6.365 -12.516 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.532 8.924 -11.724 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.265 8.809 -12.969 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.103 9.981 -11.640 1.00 0.00 H new ATOM 391 N PRO A 74 5.446 8.771 -8.766 1.00 0.00 N ATOM 392 CA PRO A 74 4.319 9.542 -8.175 1.00 0.00 C ATOM 393 C PRO A 74 3.756 10.563 -9.173 1.00 0.00 C ATOM 394 O PRO A 74 2.688 11.110 -8.964 1.00 0.00 O ATOM 395 CB PRO A 74 4.950 10.236 -6.969 1.00 0.00 C ATOM 396 CG PRO A 74 6.406 10.307 -7.292 1.00 0.00 C ATOM 397 CD PRO A 74 6.719 9.071 -8.092 1.00 0.00 C ATOM 0 HA PRO A 74 3.474 8.910 -7.904 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.529 11.230 -6.819 1.00 0.00 H new ATOM 0 HB3 PRO A 74 4.775 9.674 -6.052 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.635 11.208 -7.862 1.00 0.00 H new ATOM 0 HG3 PRO A 74 7.005 10.344 -6.382 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.521 9.248 -8.808 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.039 8.248 -7.452 1.00 0.00 H new ATOM 405 N ALA A 75 4.452 10.821 -10.253 1.00 0.00 N ATOM 406 CA ALA A 75 3.942 11.801 -11.256 1.00 0.00 C ATOM 407 C ALA A 75 3.237 11.075 -12.409 1.00 0.00 C ATOM 408 O ALA A 75 3.075 11.623 -13.482 1.00 0.00 O ATOM 409 CB ALA A 75 5.188 12.528 -11.764 1.00 0.00 C ATOM 0 H ALA A 75 5.350 10.395 -10.481 1.00 0.00 H new ATOM 0 HA ALA A 75 3.212 12.486 -10.825 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.898 13.269 -12.509 1.00 0.00 H new ATOM 0 HB2 ALA A 75 5.684 13.025 -10.931 1.00 0.00 H new ATOM 0 HB3 ALA A 75 5.871 11.808 -12.215 1.00 0.00 H new ATOM 415 N PHE A 76 2.820 9.846 -12.200 1.00 0.00 N ATOM 416 CA PHE A 76 2.131 9.092 -13.291 1.00 0.00 C ATOM 417 C PHE A 76 0.752 8.617 -12.827 1.00 0.00 C ATOM 418 O PHE A 76 0.476 8.546 -11.645 1.00 0.00 O ATOM 419 CB PHE A 76 3.043 7.902 -13.579 1.00 0.00 C ATOM 420 CG PHE A 76 4.335 8.397 -14.180 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.277 9.045 -13.375 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.593 8.204 -15.541 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.479 9.499 -13.929 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.795 8.659 -16.098 1.00 0.00 C ATOM 425 CZ PHE A 76 6.739 9.305 -15.289 1.00 0.00 C ATOM 0 H PHE A 76 2.928 9.337 -11.323 1.00 0.00 H new ATOM 0 HA PHE A 76 1.966 9.706 -14.177 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.244 7.352 -12.659 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.552 7.210 -14.263 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.077 9.195 -12.324 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.865 7.704 -16.163 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.206 9.999 -13.306 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.994 8.512 -17.149 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.668 9.653 -15.716 1.00 0.00 H new ATOM 435 N GLU A 77 -0.114 8.292 -13.756 1.00 0.00 N ATOM 436 CA GLU A 77 -1.480 7.819 -13.381 1.00 0.00 C ATOM 437 C GLU A 77 -2.016 6.846 -14.436 1.00 0.00 C ATOM 438 O GLU A 77 -1.420 6.659 -15.483 1.00 0.00 O ATOM 439 CB GLU A 77 -2.338 9.086 -13.335 1.00 0.00 C ATOM 440 CG GLU A 77 -3.328 8.991 -12.173 1.00 0.00 C ATOM 441 CD GLU A 77 -2.720 9.639 -10.928 1.00 0.00 C ATOM 442 OE1 GLU A 77 -1.826 9.043 -10.350 1.00 0.00 O ATOM 443 OE2 GLU A 77 -3.157 10.721 -10.574 1.00 0.00 O ATOM 0 H GLU A 77 0.068 8.335 -14.759 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.485 7.287 -12.430 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.703 9.964 -13.215 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.876 9.208 -14.275 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -4.262 9.489 -12.436 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -3.569 7.947 -11.971 1.00 0.00 H new ATOM 450 N GLY A 78 -3.137 6.229 -14.165 1.00 0.00 N ATOM 451 CA GLY A 78 -3.727 5.263 -15.139 1.00 0.00 C ATOM 452 C GLY A 78 -3.610 3.843 -14.584 1.00 0.00 C ATOM 453 O GLY A 78 -2.686 3.528 -13.858 1.00 0.00 O ATOM 0 H GLY A 78 -3.672 6.354 -13.306 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.773 5.508 -15.322 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.211 5.334 -16.096 1.00 0.00 H new ATOM 457 N ARG A 79 -4.540 2.982 -14.921 1.00 0.00 N ATOM 458 CA ARG A 79 -4.486 1.573 -14.415 1.00 0.00 C ATOM 459 C ARG A 79 -3.184 0.905 -14.864 1.00 0.00 C ATOM 460 O ARG A 79 -2.504 0.263 -14.086 1.00 0.00 O ATOM 461 CB ARG A 79 -5.692 0.869 -15.041 1.00 0.00 C ATOM 462 CG ARG A 79 -5.774 -0.566 -14.518 1.00 0.00 C ATOM 463 CD ARG A 79 -6.715 -0.619 -13.310 1.00 0.00 C ATOM 464 NE ARG A 79 -6.080 -1.584 -12.357 1.00 0.00 N ATOM 465 CZ ARG A 79 -6.521 -1.713 -11.121 1.00 0.00 C ATOM 466 NH1 ARG A 79 -7.381 -0.865 -10.608 1.00 0.00 N ATOM 467 NH2 ARG A 79 -6.083 -2.701 -10.389 1.00 0.00 N ATOM 0 H ARG A 79 -5.334 3.194 -15.525 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.514 1.527 -13.326 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.608 1.408 -14.798 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.602 0.867 -16.127 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.136 -1.230 -15.303 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.782 -0.918 -14.235 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.828 0.365 -12.856 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.711 -0.952 -13.602 1.00 0.00 H new ATOM 0 HE ARG A 79 -5.292 -2.152 -12.670 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -7.723 -0.084 -11.168 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -7.707 -0.987 -9.649 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -5.408 -3.361 -10.775 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -6.416 -2.813 -9.431 1.00 0.00 H new ATOM 481 N ASN A 80 -2.832 1.064 -16.114 1.00 0.00 N ATOM 482 CA ASN A 80 -1.570 0.455 -16.627 1.00 0.00 C ATOM 483 C ASN A 80 -0.483 1.527 -16.739 1.00 0.00 C ATOM 484 O ASN A 80 0.426 1.422 -17.541 1.00 0.00 O ATOM 485 CB ASN A 80 -1.928 -0.091 -18.010 1.00 0.00 C ATOM 486 CG ASN A 80 -2.855 -1.300 -17.860 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.889 -1.369 -18.494 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.525 -2.263 -17.043 1.00 0.00 N ATOM 0 H ASN A 80 -3.367 1.592 -16.804 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.186 -0.325 -15.969 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.416 0.683 -18.603 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -1.022 -0.378 -18.544 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.135 -3.073 -16.937 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.657 -2.205 -16.511 1.00 0.00 H new ATOM 495 N CYS A 81 -0.574 2.563 -15.936 1.00 0.00 N ATOM 496 CA CYS A 81 0.443 3.663 -15.980 1.00 0.00 C ATOM 497 C CYS A 81 0.581 4.218 -17.401 1.00 0.00 C ATOM 498 O CYS A 81 1.667 4.304 -17.941 1.00 0.00 O ATOM 499 CB CYS A 81 1.758 3.031 -15.516 1.00 0.00 C ATOM 500 SG CYS A 81 1.772 2.928 -13.713 1.00 0.00 S ATOM 0 H CYS A 81 -1.315 2.694 -15.247 1.00 0.00 H new ATOM 0 HA CYS A 81 0.154 4.500 -15.345 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.869 2.037 -15.949 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.603 3.626 -15.864 1.00 0.00 H new ATOM 505 N GLU A 82 -0.514 4.597 -18.006 1.00 0.00 N ATOM 506 CA GLU A 82 -0.454 5.153 -19.391 1.00 0.00 C ATOM 507 C GLU A 82 -0.821 6.644 -19.384 1.00 0.00 C ATOM 508 O GLU A 82 -1.224 7.192 -20.393 1.00 0.00 O ATOM 509 CB GLU A 82 -1.478 4.346 -20.198 1.00 0.00 C ATOM 510 CG GLU A 82 -2.868 4.469 -19.562 1.00 0.00 C ATOM 511 CD GLU A 82 -3.933 4.497 -20.660 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.808 3.728 -21.599 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.855 5.286 -20.543 1.00 0.00 O ATOM 0 H GLU A 82 -1.449 4.546 -17.601 1.00 0.00 H new ATOM 0 HA GLU A 82 0.546 5.077 -19.819 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.507 4.706 -21.226 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.179 3.299 -20.236 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.047 3.630 -18.889 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.926 5.377 -18.962 1.00 0.00 H new ATOM 520 N THR A 83 -0.684 7.302 -18.256 1.00 0.00 N ATOM 521 CA THR A 83 -1.025 8.755 -18.187 1.00 0.00 C ATOM 522 C THR A 83 0.006 9.500 -17.336 1.00 0.00 C ATOM 523 O THR A 83 0.146 9.249 -16.154 1.00 0.00 O ATOM 524 CB THR A 83 -2.403 8.807 -17.527 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.313 8.008 -18.271 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.901 10.252 -17.492 1.00 0.00 C ATOM 0 H THR A 83 -0.351 6.894 -17.383 1.00 0.00 H new ATOM 0 HA THR A 83 -1.026 9.226 -19.170 1.00 0.00 H new ATOM 0 HB THR A 83 -2.332 8.426 -16.508 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.197 8.039 -17.848 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.883 10.287 -17.021 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.203 10.864 -16.921 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.972 10.637 -18.509 1.00 0.00 H new ATOM 534 N HIS A 84 0.729 10.415 -17.931 1.00 0.00 N ATOM 535 CA HIS A 84 1.755 11.184 -17.166 1.00 0.00 C ATOM 536 C HIS A 84 1.105 12.378 -16.462 1.00 0.00 C ATOM 537 O HIS A 84 0.830 13.394 -17.073 1.00 0.00 O ATOM 538 CB HIS A 84 2.758 11.661 -18.216 1.00 0.00 C ATOM 539 CG HIS A 84 3.903 12.361 -17.537 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.214 11.928 -17.663 1.00 0.00 N ATOM 541 CD2 HIS A 84 3.950 13.464 -16.722 1.00 0.00 C ATOM 542 CE1 HIS A 84 5.987 12.760 -16.941 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.267 13.714 -16.346 1.00 0.00 N ATOM 0 H HIS A 84 0.652 10.663 -18.917 1.00 0.00 H new ATOM 0 HA HIS A 84 2.231 10.581 -16.393 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.127 10.813 -18.793 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.271 12.337 -18.919 1.00 0.00 H new ATOM 0 HD1 HIS A 84 5.534 11.125 -18.204 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.095 14.050 -16.418 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.059 12.667 -16.854 1.00 0.00 H new ATOM 551 N LYS A 85 0.860 12.261 -15.182 1.00 0.00 N ATOM 552 CA LYS A 85 0.227 13.385 -14.428 1.00 0.00 C ATOM 553 C LYS A 85 1.296 14.195 -13.690 1.00 0.00 C ATOM 554 O LYS A 85 1.640 13.901 -12.561 1.00 0.00 O ATOM 555 CB LYS A 85 -0.718 12.710 -13.432 1.00 0.00 C ATOM 556 CG LYS A 85 -2.011 12.312 -14.144 1.00 0.00 C ATOM 557 CD LYS A 85 -2.786 13.571 -14.538 1.00 0.00 C ATOM 558 CE LYS A 85 -4.286 13.266 -14.547 1.00 0.00 C ATOM 559 NZ LYS A 85 -4.602 12.938 -15.966 1.00 0.00 N ATOM 0 H LYS A 85 1.072 11.433 -14.625 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.299 14.078 -15.084 1.00 0.00 H new ATOM 0 HB2 LYS A 85 -0.241 11.829 -13.002 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -0.938 13.388 -12.607 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -1.783 11.720 -15.031 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -2.620 11.687 -13.491 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -2.572 14.377 -13.836 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.468 13.913 -15.523 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -4.524 12.432 -13.886 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -4.865 14.122 -14.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -5.359 12.225 -15.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -4.916 13.798 -16.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.752 12.561 -16.433 1.00 0.00 H new ATOM 573 N ASP A 86 1.823 15.212 -14.324 1.00 0.00 N ATOM 574 CA ASP A 86 2.872 16.049 -13.668 1.00 0.00 C ATOM 575 C ASP A 86 2.233 17.268 -12.997 1.00 0.00 C ATOM 576 O ASP A 86 2.630 17.672 -11.920 1.00 0.00 O ATOM 577 CB ASP A 86 3.797 16.487 -14.804 1.00 0.00 C ATOM 578 CG ASP A 86 4.975 17.275 -14.229 1.00 0.00 C ATOM 579 OD1 ASP A 86 5.825 16.663 -13.605 1.00 0.00 O ATOM 580 OD2 ASP A 86 5.006 18.480 -14.422 1.00 0.00 O ATOM 0 H ASP A 86 1.571 15.499 -15.270 1.00 0.00 H new ATOM 0 HA ASP A 86 3.409 15.504 -12.892 1.00 0.00 H new ATOM 0 HB2 ASP A 86 4.160 15.615 -15.348 1.00 0.00 H new ATOM 0 HB3 ASP A 86 3.248 17.102 -15.517 1.00 0.00 H new ATOM 585 N ASP A 87 1.246 17.853 -13.626 1.00 0.00 N ATOM 586 CA ASP A 87 0.574 19.047 -13.032 1.00 0.00 C ATOM 587 C ASP A 87 -0.890 18.728 -12.710 1.00 0.00 C ATOM 588 O ASP A 87 -1.446 19.226 -11.749 1.00 0.00 O ATOM 589 CB ASP A 87 0.669 20.141 -14.104 1.00 0.00 C ATOM 590 CG ASP A 87 -0.007 19.669 -15.397 1.00 0.00 C ATOM 591 OD1 ASP A 87 0.476 18.713 -15.980 1.00 0.00 O ATOM 592 OD2 ASP A 87 -0.995 20.274 -15.780 1.00 0.00 O ATOM 0 H ASP A 87 0.876 17.554 -14.528 1.00 0.00 H new ATOM 0 HA ASP A 87 1.041 19.358 -12.098 1.00 0.00 H new ATOM 0 HB2 ASP A 87 0.192 21.054 -13.747 1.00 0.00 H new ATOM 0 HB3 ASP A 87 1.714 20.382 -14.298 1.00 0.00 H new ATOM 597 N GLY A 88 -1.515 17.901 -13.510 1.00 0.00 N ATOM 598 CA GLY A 88 -2.942 17.542 -13.260 1.00 0.00 C ATOM 599 C GLY A 88 -3.773 17.854 -14.506 1.00 0.00 C ATOM 600 O GLY A 88 -4.672 17.117 -14.858 1.00 0.00 O ATOM 0 H GLY A 88 -1.096 17.458 -14.328 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -3.024 16.484 -13.011 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -3.324 18.101 -12.406 1.00 0.00 H new ATOM 604 N SER A 89 -3.472 18.942 -15.173 1.00 0.00 N ATOM 605 CA SER A 89 -4.230 19.331 -16.408 1.00 0.00 C ATOM 606 C SER A 89 -5.740 19.431 -16.118 1.00 0.00 C ATOM 607 O SER A 89 -6.241 20.497 -15.811 1.00 0.00 O ATOM 608 CB SER A 89 -3.926 18.241 -17.445 1.00 0.00 C ATOM 609 OG SER A 89 -4.724 18.458 -18.601 1.00 0.00 O ATOM 0 H SER A 89 -2.725 19.586 -14.912 1.00 0.00 H new ATOM 0 HA SER A 89 -3.929 20.313 -16.773 1.00 0.00 H new ATOM 0 HB2 SER A 89 -2.869 18.259 -17.710 1.00 0.00 H new ATOM 0 HB3 SER A 89 -4.132 17.256 -17.026 1.00 0.00 H new ATOM 0 HG SER A 89 -4.531 17.765 -19.266 1.00 0.00 H new ATOM 615 N ALA A 90 -6.468 18.340 -16.209 1.00 0.00 N ATOM 616 CA ALA A 90 -7.935 18.390 -15.937 1.00 0.00 C ATOM 617 C ALA A 90 -8.261 17.618 -14.655 1.00 0.00 C ATOM 618 O ALA A 90 -7.450 16.800 -14.256 1.00 0.00 O ATOM 619 CB ALA A 90 -8.585 17.718 -17.146 1.00 0.00 C ATOM 620 OXT ALA A 90 -9.318 17.860 -14.094 1.00 0.00 O ATOM 0 H ALA A 90 -6.106 17.420 -16.460 1.00 0.00 H new ATOM 0 HA ALA A 90 -8.294 19.409 -15.795 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -9.668 17.715 -17.022 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -8.325 18.267 -18.051 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -8.226 16.692 -17.229 1.00 0.00 H new TER 626 ALA A 90