USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 302 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 12 SER OG : rot -174:sc= 1.22 USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0.00128 USER MOD Set 1.3: A 21 ASN : amide:sc= 0.893 K(o=2.1,f=-4.3!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00394 USER MOD Single : A 3 SER OG : rot 20:sc= 0.237 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 35:sc= 0.819 USER MOD Single : A 11 LYS NZ :NH3+ -133:sc= -1.61! (180deg=-3.55!) USER MOD Single : A 13 HIS : no HD1:sc= -6.44! C(o=-6.4!,f=-7.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.235 X(o=-0.24,f=0) USER MOD Single : A 36 MET CE :methyl -170:sc= -0.503 (180deg=-0.695) USER MOD Single : A 39 LYS NZ :NH3+ -175:sc= 0.313 (180deg=0.309) USER MOD Single : A 40 CYS SG : rot 180:sc= 0.0191 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0424 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.605 -27.778 -20.832 1.00 0.00 N ATOM 2 CA GLY A 1 1.163 -26.462 -21.255 1.00 0.00 C ATOM 3 C GLY A 1 -0.216 -26.117 -20.728 1.00 0.00 C ATOM 4 O GLY A 1 -1.188 -26.093 -21.483 1.00 0.00 O ATOM 0 H1 GLY A 1 2.552 -27.967 -21.218 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.640 -27.815 -19.793 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.939 -28.497 -21.181 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.878 -25.714 -20.911 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.154 -26.418 -22.344 1.00 0.00 H new ATOM 8 N SER A 2 -0.301 -25.851 -19.429 1.00 0.00 N ATOM 9 CA SER A 2 -1.573 -25.511 -18.800 1.00 0.00 C ATOM 10 C SER A 2 -1.402 -24.353 -17.821 1.00 0.00 C ATOM 11 O SER A 2 -0.498 -24.360 -16.986 1.00 0.00 O ATOM 12 CB SER A 2 -2.148 -26.728 -18.073 1.00 0.00 C ATOM 13 OG SER A 2 -1.481 -26.950 -16.843 1.00 0.00 O ATOM 0 H SER A 2 0.495 -25.864 -18.791 1.00 0.00 H new ATOM 0 HA SER A 2 -2.267 -25.203 -19.582 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.212 -26.577 -17.891 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.054 -27.611 -18.705 1.00 0.00 H new ATOM 0 HG SER A 2 -1.868 -27.732 -16.397 1.00 0.00 H new ATOM 19 N SER A 3 -2.278 -23.360 -17.931 1.00 0.00 N ATOM 20 CA SER A 3 -2.224 -22.192 -17.059 1.00 0.00 C ATOM 21 C SER A 3 -2.586 -22.568 -15.625 1.00 0.00 C ATOM 22 O SER A 3 -3.599 -23.222 -15.380 1.00 0.00 O ATOM 23 CB SER A 3 -3.171 -21.104 -17.568 1.00 0.00 C ATOM 24 OG SER A 3 -4.524 -21.503 -17.435 1.00 0.00 O ATOM 0 H SER A 3 -3.034 -23.341 -18.615 1.00 0.00 H new ATOM 0 HA SER A 3 -1.204 -21.808 -17.069 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.004 -20.182 -17.011 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.953 -20.888 -18.614 1.00 0.00 H new ATOM 0 HG SER A 3 -4.589 -22.222 -16.773 1.00 0.00 H new ATOM 30 N GLY A 4 -1.749 -22.150 -14.681 1.00 0.00 N ATOM 31 CA GLY A 4 -1.997 -22.451 -13.283 1.00 0.00 C ATOM 32 C GLY A 4 -1.822 -21.240 -12.389 1.00 0.00 C ATOM 33 O GLY A 4 -1.089 -21.290 -11.401 1.00 0.00 O ATOM 0 H GLY A 4 -0.903 -21.608 -14.859 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.010 -22.837 -13.172 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.318 -23.239 -12.958 1.00 0.00 H new ATOM 37 N SER A 5 -2.495 -20.147 -12.736 1.00 0.00 N ATOM 38 CA SER A 5 -2.406 -18.916 -11.960 1.00 0.00 C ATOM 39 C SER A 5 -3.598 -18.780 -11.017 1.00 0.00 C ATOM 40 O SER A 5 -4.598 -18.145 -11.351 1.00 0.00 O ATOM 41 CB SER A 5 -2.338 -17.705 -12.892 1.00 0.00 C ATOM 42 OG SER A 5 -2.184 -16.503 -12.157 1.00 0.00 O ATOM 0 H SER A 5 -3.108 -20.089 -13.549 1.00 0.00 H new ATOM 0 HA SER A 5 -1.495 -18.958 -11.362 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.504 -17.821 -13.584 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.246 -17.653 -13.493 1.00 0.00 H new ATOM 0 HG SER A 5 -2.142 -15.744 -12.776 1.00 0.00 H new ATOM 48 N SER A 6 -3.483 -19.382 -9.838 1.00 0.00 N ATOM 49 CA SER A 6 -4.552 -19.333 -8.847 1.00 0.00 C ATOM 50 C SER A 6 -4.388 -18.124 -7.930 1.00 0.00 C ATOM 51 O SER A 6 -3.270 -17.732 -7.596 1.00 0.00 O ATOM 52 CB SER A 6 -4.568 -20.618 -8.018 1.00 0.00 C ATOM 53 OG SER A 6 -5.691 -20.655 -7.154 1.00 0.00 O ATOM 0 H SER A 6 -2.660 -19.909 -9.545 1.00 0.00 H new ATOM 0 HA SER A 6 -5.500 -19.240 -9.376 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.588 -21.482 -8.682 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.652 -20.687 -7.432 1.00 0.00 H new ATOM 0 HG SER A 6 -5.678 -21.487 -6.637 1.00 0.00 H new ATOM 59 N GLY A 7 -5.511 -17.538 -7.526 1.00 0.00 N ATOM 60 CA GLY A 7 -5.470 -16.381 -6.652 1.00 0.00 C ATOM 61 C GLY A 7 -6.361 -16.541 -5.436 1.00 0.00 C ATOM 62 O GLY A 7 -7.583 -16.625 -5.559 1.00 0.00 O ATOM 0 H GLY A 7 -6.448 -17.844 -7.788 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.444 -16.211 -6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.778 -15.497 -7.210 1.00 0.00 H new ATOM 66 N SER A 8 -5.747 -16.586 -4.257 1.00 0.00 N ATOM 67 CA SER A 8 -6.492 -16.744 -3.014 1.00 0.00 C ATOM 68 C SER A 8 -6.021 -15.739 -1.967 1.00 0.00 C ATOM 69 O SER A 8 -4.886 -15.804 -1.495 1.00 0.00 O ATOM 70 CB SER A 8 -6.335 -18.168 -2.477 1.00 0.00 C ATOM 71 OG SER A 8 -5.005 -18.409 -2.052 1.00 0.00 O ATOM 0 H SER A 8 -4.737 -16.515 -4.137 1.00 0.00 H new ATOM 0 HA SER A 8 -7.545 -16.557 -3.225 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.020 -18.323 -1.644 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.608 -18.884 -3.252 1.00 0.00 H new ATOM 0 HG SER A 8 -4.629 -17.588 -1.671 1.00 0.00 H new ATOM 77 N GLY A 9 -6.901 -14.809 -1.609 1.00 0.00 N ATOM 78 CA GLY A 9 -6.557 -13.803 -0.621 1.00 0.00 C ATOM 79 C GLY A 9 -7.758 -13.347 0.184 1.00 0.00 C ATOM 80 O GLY A 9 -8.240 -14.070 1.055 1.00 0.00 O ATOM 0 H GLY A 9 -7.846 -14.734 -1.986 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.802 -14.205 0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.112 -12.943 -1.122 1.00 0.00 H new ATOM 84 N GLU A 10 -8.241 -12.143 -0.108 1.00 0.00 N ATOM 85 CA GLU A 10 -9.392 -11.591 0.598 1.00 0.00 C ATOM 86 C GLU A 10 -10.031 -10.462 -0.205 1.00 0.00 C ATOM 87 O GLU A 10 -9.385 -9.841 -1.050 1.00 0.00 O ATOM 88 CB GLU A 10 -8.974 -11.078 1.977 1.00 0.00 C ATOM 89 CG GLU A 10 -10.112 -11.039 2.983 1.00 0.00 C ATOM 90 CD GLU A 10 -9.626 -10.875 4.409 1.00 0.00 C ATOM 91 OE1 GLU A 10 -8.568 -10.241 4.605 1.00 0.00 O ATOM 92 OE2 GLU A 10 -10.302 -11.380 5.329 1.00 0.00 O ATOM 0 H GLU A 10 -7.854 -11.532 -0.827 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.127 -12.387 0.722 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.178 -11.713 2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.559 -10.076 1.872 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.783 -10.216 2.735 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.693 -11.958 2.905 1.00 0.00 H new ATOM 99 N LYS A 11 -11.306 -10.201 0.065 1.00 0.00 N ATOM 100 CA LYS A 11 -12.035 -9.146 -0.630 1.00 0.00 C ATOM 101 C LYS A 11 -11.543 -7.769 -0.198 1.00 0.00 C ATOM 102 O LYS A 11 -11.980 -6.748 -0.729 1.00 0.00 O ATOM 103 CB LYS A 11 -13.536 -9.271 -0.358 1.00 0.00 C ATOM 104 CG LYS A 11 -14.400 -8.537 -1.368 1.00 0.00 C ATOM 105 CD LYS A 11 -14.766 -9.430 -2.542 1.00 0.00 C ATOM 106 CE LYS A 11 -13.575 -9.662 -3.459 1.00 0.00 C ATOM 107 NZ LYS A 11 -12.789 -10.861 -3.055 1.00 0.00 N ATOM 0 H LYS A 11 -11.856 -10.706 0.760 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.855 -9.258 -1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.810 -10.326 -0.357 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.750 -8.885 0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.309 -8.183 -0.882 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.869 -7.657 -1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.133 -10.387 -2.172 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.579 -8.974 -3.108 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.925 -9.785 -4.484 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.930 -8.783 -3.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.776 -10.624 -3.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.084 -11.166 -2.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.957 -11.631 -3.734 1.00 0.00 H new ATOM 121 N SER A 12 -10.629 -7.748 0.768 1.00 0.00 N ATOM 122 CA SER A 12 -10.079 -6.495 1.272 1.00 0.00 C ATOM 123 C SER A 12 -8.622 -6.332 0.849 1.00 0.00 C ATOM 124 O SER A 12 -7.844 -7.285 0.884 1.00 0.00 O ATOM 125 CB SER A 12 -10.188 -6.443 2.798 1.00 0.00 C ATOM 126 OG SER A 12 -9.746 -5.193 3.298 1.00 0.00 O ATOM 0 H SER A 12 -10.254 -8.584 1.217 1.00 0.00 H new ATOM 0 HA SER A 12 -10.657 -5.675 0.845 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.222 -6.613 3.098 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.593 -7.244 3.236 1.00 0.00 H new ATOM 0 HG SER A 12 -9.730 -5.220 4.278 1.00 0.00 H new ATOM 132 N HIS A 13 -8.261 -5.116 0.451 1.00 0.00 N ATOM 133 CA HIS A 13 -6.897 -4.827 0.021 1.00 0.00 C ATOM 134 C HIS A 13 -5.914 -5.015 1.172 1.00 0.00 C ATOM 135 O HIS A 13 -6.069 -4.420 2.239 1.00 0.00 O ATOM 136 CB HIS A 13 -6.803 -3.399 -0.518 1.00 0.00 C ATOM 137 CG HIS A 13 -7.887 -3.054 -1.492 1.00 0.00 C ATOM 138 ND1 HIS A 13 -7.737 -3.171 -2.858 1.00 0.00 N ATOM 139 CD2 HIS A 13 -9.144 -2.593 -1.291 1.00 0.00 C ATOM 140 CE1 HIS A 13 -8.854 -2.796 -3.455 1.00 0.00 C ATOM 141 NE2 HIS A 13 -9.724 -2.441 -2.527 1.00 0.00 N ATOM 0 H HIS A 13 -8.893 -4.316 0.417 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.636 -5.526 -0.774 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.841 -2.701 0.318 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.835 -3.265 -1.001 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.605 -2.384 -0.337 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.027 -2.782 -4.521 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.672 -2.108 -2.700 1.00 0.00 H new ATOM 149 N THR A 14 -4.901 -5.847 0.949 1.00 0.00 N ATOM 150 CA THR A 14 -3.893 -6.115 1.967 1.00 0.00 C ATOM 151 C THR A 14 -2.530 -5.579 1.546 1.00 0.00 C ATOM 152 O THR A 14 -2.095 -5.781 0.412 1.00 0.00 O ATOM 153 CB THR A 14 -3.773 -7.623 2.255 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.001 -8.117 2.801 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.634 -7.900 3.225 1.00 0.00 C ATOM 0 H THR A 14 -4.757 -6.347 0.072 1.00 0.00 H new ATOM 0 HA THR A 14 -4.216 -5.604 2.874 1.00 0.00 H new ATOM 0 HB THR A 14 -3.562 -8.134 1.315 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.917 -9.077 2.980 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.569 -8.972 3.413 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.696 -7.549 2.794 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.820 -7.378 4.163 1.00 0.00 H new ATOM 163 N CYS A 15 -1.858 -4.895 2.466 1.00 0.00 N ATOM 164 CA CYS A 15 -0.542 -4.330 2.191 1.00 0.00 C ATOM 165 C CYS A 15 0.525 -5.421 2.169 1.00 0.00 C ATOM 166 O CYS A 15 0.789 -6.065 3.184 1.00 0.00 O ATOM 167 CB CYS A 15 -0.188 -3.275 3.241 1.00 0.00 C ATOM 168 SG CYS A 15 1.304 -2.306 2.847 1.00 0.00 S ATOM 0 H CYS A 15 -2.203 -4.718 3.409 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.574 -3.859 1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.031 -2.594 3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.045 -3.768 4.202 1.00 0.00 H new ATOM 173 N ASP A 16 1.133 -5.622 1.006 1.00 0.00 N ATOM 174 CA ASP A 16 2.172 -6.633 0.851 1.00 0.00 C ATOM 175 C ASP A 16 3.463 -6.195 1.536 1.00 0.00 C ATOM 176 O ASP A 16 4.386 -6.991 1.709 1.00 0.00 O ATOM 177 CB ASP A 16 2.433 -6.904 -0.631 1.00 0.00 C ATOM 178 CG ASP A 16 1.548 -8.005 -1.183 1.00 0.00 C ATOM 179 OD1 ASP A 16 0.456 -8.227 -0.619 1.00 0.00 O ATOM 180 OD2 ASP A 16 1.947 -8.643 -2.179 1.00 0.00 O ATOM 0 H ASP A 16 0.924 -5.098 0.156 1.00 0.00 H new ATOM 0 HA ASP A 16 1.824 -7.551 1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.267 -5.989 -1.199 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.479 -7.179 -0.768 1.00 0.00 H new ATOM 185 N GLU A 17 3.521 -4.924 1.921 1.00 0.00 N ATOM 186 CA GLU A 17 4.700 -4.380 2.584 1.00 0.00 C ATOM 187 C GLU A 17 4.797 -4.885 4.021 1.00 0.00 C ATOM 188 O GLU A 17 5.874 -5.255 4.490 1.00 0.00 O ATOM 189 CB GLU A 17 4.661 -2.851 2.571 1.00 0.00 C ATOM 190 CG GLU A 17 4.426 -2.260 1.191 1.00 0.00 C ATOM 191 CD GLU A 17 5.700 -2.162 0.374 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.773 -1.943 0.974 1.00 0.00 O ATOM 193 OE2 GLU A 17 5.624 -2.304 -0.864 1.00 0.00 O ATOM 0 H GLU A 17 2.766 -4.252 1.785 1.00 0.00 H new ATOM 0 HA GLU A 17 5.581 -4.718 2.038 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.872 -2.510 3.242 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.602 -2.469 2.965 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.702 -2.874 0.656 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.988 -1.267 1.295 1.00 0.00 H new ATOM 200 N CYS A 18 3.664 -4.896 4.716 1.00 0.00 N ATOM 201 CA CYS A 18 3.619 -5.353 6.099 1.00 0.00 C ATOM 202 C CYS A 18 2.580 -6.457 6.274 1.00 0.00 C ATOM 203 O CYS A 18 2.817 -7.443 6.969 1.00 0.00 O ATOM 204 CB CYS A 18 3.301 -4.185 7.035 1.00 0.00 C ATOM 205 SG CYS A 18 1.753 -3.311 6.633 1.00 0.00 S ATOM 0 H CYS A 18 2.764 -4.593 4.343 1.00 0.00 H new ATOM 0 HA CYS A 18 4.599 -5.757 6.353 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.240 -4.559 8.057 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.126 -3.473 7.004 1.00 0.00 H new ATOM 210 N GLY A 19 1.426 -6.282 5.636 1.00 0.00 N ATOM 211 CA GLY A 19 0.367 -7.270 5.733 1.00 0.00 C ATOM 212 C GLY A 19 -0.879 -6.720 6.398 1.00 0.00 C ATOM 213 O GLY A 19 -1.659 -7.469 6.988 1.00 0.00 O ATOM 0 H GLY A 19 1.206 -5.474 5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.115 -7.627 4.735 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.727 -8.130 6.298 1.00 0.00 H new ATOM 217 N LYS A 20 -1.068 -5.408 6.306 1.00 0.00 N ATOM 218 CA LYS A 20 -2.228 -4.758 6.903 1.00 0.00 C ATOM 219 C LYS A 20 -3.475 -4.980 6.052 1.00 0.00 C ATOM 220 O LYS A 20 -3.422 -5.648 5.021 1.00 0.00 O ATOM 221 CB LYS A 20 -1.970 -3.258 7.066 1.00 0.00 C ATOM 222 CG LYS A 20 -1.256 -2.901 8.358 1.00 0.00 C ATOM 223 CD LYS A 20 -2.236 -2.728 9.507 1.00 0.00 C ATOM 224 CE LYS A 20 -1.547 -2.882 10.854 1.00 0.00 C ATOM 225 NZ LYS A 20 -0.739 -1.681 11.204 1.00 0.00 N ATOM 0 H LYS A 20 -0.432 -4.774 5.823 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.396 -5.201 7.885 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.375 -2.906 6.223 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.922 -2.728 7.028 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.538 -3.682 8.606 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.690 -1.980 8.219 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.701 -1.744 9.445 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.035 -3.464 9.419 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.296 -3.054 11.627 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.902 -3.760 10.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.285 -1.825 12.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.008 -1.531 10.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.358 -0.847 11.249 1.00 0.00 H new ATOM 239 N ASN A 21 -4.594 -4.415 6.492 1.00 0.00 N ATOM 240 CA ASN A 21 -5.854 -4.552 5.770 1.00 0.00 C ATOM 241 C ASN A 21 -6.542 -3.199 5.616 1.00 0.00 C ATOM 242 O ASN A 21 -6.538 -2.380 6.535 1.00 0.00 O ATOM 243 CB ASN A 21 -6.781 -5.527 6.499 1.00 0.00 C ATOM 244 CG ASN A 21 -7.709 -6.261 5.551 1.00 0.00 C ATOM 245 OD1 ASN A 21 -8.925 -6.075 5.586 1.00 0.00 O ATOM 246 ND2 ASN A 21 -7.137 -7.102 4.696 1.00 0.00 N ATOM 0 H ASN A 21 -4.654 -3.858 7.344 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.634 -4.944 4.777 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.181 -6.252 7.049 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.374 -4.981 7.233 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.710 -7.624 4.034 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.124 -7.225 4.702 1.00 0.00 H new ATOM 253 N PHE A 22 -7.134 -2.972 4.448 1.00 0.00 N ATOM 254 CA PHE A 22 -7.826 -1.718 4.173 1.00 0.00 C ATOM 255 C PHE A 22 -9.033 -1.951 3.268 1.00 0.00 C ATOM 256 O PHE A 22 -8.885 -2.279 2.090 1.00 0.00 O ATOM 257 CB PHE A 22 -6.871 -0.716 3.520 1.00 0.00 C ATOM 258 CG PHE A 22 -5.589 -0.528 4.280 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.503 -1.357 4.049 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.470 0.478 5.225 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.323 -1.186 4.747 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.292 0.654 5.927 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.217 -0.179 5.686 1.00 0.00 C ATOM 0 H PHE A 22 -7.148 -3.640 3.677 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.177 -1.310 5.121 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.639 -1.052 2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.374 0.247 3.428 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.580 -2.146 3.315 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.308 1.133 5.416 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.484 -1.839 4.558 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.213 1.441 6.662 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.295 -0.043 6.231 1.00 0.00 H new ATOM 273 N CYS A 23 -10.225 -1.778 3.827 1.00 0.00 N ATOM 274 CA CYS A 23 -11.458 -1.971 3.073 1.00 0.00 C ATOM 275 C CYS A 23 -11.392 -1.250 1.730 1.00 0.00 C ATOM 276 O CYS A 23 -11.759 -1.809 0.695 1.00 0.00 O ATOM 277 CB CYS A 23 -12.657 -1.466 3.877 1.00 0.00 C ATOM 278 SG CYS A 23 -13.102 -2.518 5.278 1.00 0.00 S ATOM 0 H CYS A 23 -10.364 -1.504 4.800 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.578 -3.038 2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.438 -0.463 4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.517 -1.381 3.212 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.125 -2.007 5.897 1.00 0.00 H new ATOM 284 N TYR A 24 -10.923 -0.008 1.754 1.00 0.00 N ATOM 285 CA TYR A 24 -10.813 0.791 0.539 1.00 0.00 C ATOM 286 C TYR A 24 -9.352 0.969 0.135 1.00 0.00 C ATOM 287 O TYR A 24 -8.537 1.462 0.915 1.00 0.00 O ATOM 288 CB TYR A 24 -11.468 2.158 0.741 1.00 0.00 C ATOM 289 CG TYR A 24 -11.410 2.652 2.168 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.144 2.029 3.170 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.622 3.742 2.515 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.095 2.478 4.476 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.565 4.197 3.819 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.304 3.562 4.795 1.00 0.00 C ATOM 295 OH TYR A 24 -11.251 4.011 6.095 1.00 0.00 O ATOM 0 H TYR A 24 -10.613 0.468 2.601 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.331 0.262 -0.261 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.978 2.885 0.093 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.510 2.102 0.427 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.763 1.179 2.924 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.044 4.243 1.753 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.673 1.983 5.243 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.945 5.045 4.072 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.647 4.781 6.151 1.00 0.00 H new ATOM 305 N ILE A 25 -9.030 0.565 -1.089 1.00 0.00 N ATOM 306 CA ILE A 25 -7.669 0.681 -1.598 1.00 0.00 C ATOM 307 C ILE A 25 -7.084 2.056 -1.293 1.00 0.00 C ATOM 308 O ILE A 25 -5.924 2.174 -0.898 1.00 0.00 O ATOM 309 CB ILE A 25 -7.614 0.437 -3.118 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.174 0.172 -3.561 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.194 1.628 -3.867 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.698 -1.233 -3.263 1.00 0.00 C ATOM 0 H ILE A 25 -9.693 0.154 -1.747 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.077 -0.083 -1.094 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.214 -0.442 -3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.093 0.355 -4.633 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.513 0.883 -3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.148 1.441 -4.940 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.232 1.775 -3.568 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.618 2.522 -3.630 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.669 -1.349 -3.604 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.747 -1.414 -2.189 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.335 -1.950 -3.781 1.00 0.00 H new ATOM 324 N SER A 26 -7.895 3.093 -1.479 1.00 0.00 N ATOM 325 CA SER A 26 -7.457 4.460 -1.226 1.00 0.00 C ATOM 326 C SER A 26 -6.704 4.554 0.097 1.00 0.00 C ATOM 327 O SER A 26 -5.645 5.176 0.179 1.00 0.00 O ATOM 328 CB SER A 26 -8.658 5.408 -1.210 1.00 0.00 C ATOM 329 OG SER A 26 -9.308 5.428 -2.469 1.00 0.00 O ATOM 0 H SER A 26 -8.858 3.012 -1.804 1.00 0.00 H new ATOM 0 HA SER A 26 -6.782 4.753 -2.030 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.362 5.095 -0.439 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.328 6.414 -0.952 1.00 0.00 H new ATOM 0 HG SER A 26 -10.073 6.040 -2.433 1.00 0.00 H new ATOM 335 N ALA A 27 -7.259 3.931 1.132 1.00 0.00 N ATOM 336 CA ALA A 27 -6.640 3.941 2.451 1.00 0.00 C ATOM 337 C ALA A 27 -5.261 3.291 2.416 1.00 0.00 C ATOM 338 O ALA A 27 -4.290 3.841 2.938 1.00 0.00 O ATOM 339 CB ALA A 27 -7.533 3.233 3.459 1.00 0.00 C ATOM 0 H ALA A 27 -8.136 3.413 1.082 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.516 4.979 2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.058 3.248 4.440 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.495 3.743 3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.687 2.200 3.146 1.00 0.00 H new ATOM 345 N LEU A 28 -5.181 2.118 1.798 1.00 0.00 N ATOM 346 CA LEU A 28 -3.919 1.392 1.695 1.00 0.00 C ATOM 347 C LEU A 28 -2.817 2.291 1.145 1.00 0.00 C ATOM 348 O LEU A 28 -1.716 2.347 1.694 1.00 0.00 O ATOM 349 CB LEU A 28 -4.087 0.164 0.798 1.00 0.00 C ATOM 350 CG LEU A 28 -2.827 -0.317 0.077 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.871 -0.979 1.057 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.189 -1.276 -1.048 1.00 0.00 C ATOM 0 H LEU A 28 -5.974 1.649 1.361 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.632 1.068 2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.469 -0.656 1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.847 0.387 0.049 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.328 0.549 -0.357 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.980 -1.315 0.526 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.586 -0.262 1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.361 -1.835 1.521 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.280 -1.608 -1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.712 -2.139 -0.636 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.835 -0.769 -1.765 1.00 0.00 H new ATOM 364 N ARG A 29 -3.121 2.995 0.060 1.00 0.00 N ATOM 365 CA ARG A 29 -2.156 3.893 -0.563 1.00 0.00 C ATOM 366 C ARG A 29 -1.621 4.903 0.447 1.00 0.00 C ATOM 367 O ARG A 29 -0.420 5.170 0.497 1.00 0.00 O ATOM 368 CB ARG A 29 -2.797 4.626 -1.743 1.00 0.00 C ATOM 369 CG ARG A 29 -3.471 3.700 -2.742 1.00 0.00 C ATOM 370 CD ARG A 29 -2.454 2.846 -3.484 1.00 0.00 C ATOM 371 NE ARG A 29 -1.417 3.656 -4.117 1.00 0.00 N ATOM 372 CZ ARG A 29 -1.580 4.280 -5.278 1.00 0.00 C ATOM 373 NH1 ARG A 29 -2.731 4.188 -5.929 1.00 0.00 N ATOM 374 NH2 ARG A 29 -0.589 4.999 -5.791 1.00 0.00 N ATOM 0 H ARG A 29 -4.028 2.961 -0.406 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.322 3.293 -0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.533 5.334 -1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.032 5.207 -2.258 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.179 3.055 -2.222 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.044 4.290 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.992 2.145 -2.788 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.964 2.252 -4.243 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.519 3.748 -3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.495 3.637 -5.538 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.853 4.669 -6.820 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.298 5.072 -5.293 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.715 5.478 -6.683 1.00 0.00 H new ATOM 388 N ILE A 30 -2.521 5.461 1.250 1.00 0.00 N ATOM 389 CA ILE A 30 -2.140 6.441 2.260 1.00 0.00 C ATOM 390 C ILE A 30 -1.208 5.827 3.298 1.00 0.00 C ATOM 391 O ILE A 30 -0.263 6.469 3.758 1.00 0.00 O ATOM 392 CB ILE A 30 -3.374 7.023 2.974 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.309 7.689 1.962 1.00 0.00 C ATOM 394 CG2 ILE A 30 -2.947 8.018 4.043 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.686 7.983 2.514 1.00 0.00 C ATOM 0 H ILE A 30 -3.519 5.251 1.221 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.620 7.245 1.739 1.00 0.00 H new ATOM 0 HB ILE A 30 -3.913 6.209 3.458 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.857 8.620 1.620 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.406 7.043 1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.830 8.421 4.539 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.316 7.516 4.777 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.388 8.831 3.580 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.294 8.454 1.742 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.158 7.052 2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.600 8.654 3.368 1.00 0.00 H new ATOM 407 N HIS A 31 -1.480 4.577 3.663 1.00 0.00 N ATOM 408 CA HIS A 31 -0.664 3.874 4.647 1.00 0.00 C ATOM 409 C HIS A 31 0.701 3.518 4.065 1.00 0.00 C ATOM 410 O HIS A 31 1.718 3.595 4.754 1.00 0.00 O ATOM 411 CB HIS A 31 -1.377 2.606 5.119 1.00 0.00 C ATOM 412 CG HIS A 31 -0.444 1.541 5.606 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.068 1.515 6.886 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.068 0.457 4.976 1.00 0.00 C ATOM 415 CE1 HIS A 31 0.855 0.464 7.022 1.00 0.00 C ATOM 416 NE2 HIS A 31 0.872 -0.195 5.878 1.00 0.00 N ATOM 0 H HIS A 31 -2.258 4.031 3.293 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.514 4.536 5.500 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.069 2.865 5.920 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.974 2.208 4.298 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.130 2.201 7.614 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.121 0.161 3.955 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.394 0.190 7.917 1.00 0.00 H new ATOM 424 N GLN A 32 0.714 3.126 2.795 1.00 0.00 N ATOM 425 CA GLN A 32 1.954 2.757 2.123 1.00 0.00 C ATOM 426 C GLN A 32 3.018 3.833 2.313 1.00 0.00 C ATOM 427 O GLN A 32 4.215 3.546 2.297 1.00 0.00 O ATOM 428 CB GLN A 32 1.702 2.530 0.632 1.00 0.00 C ATOM 429 CG GLN A 32 1.093 1.173 0.317 1.00 0.00 C ATOM 430 CD GLN A 32 1.310 0.755 -1.124 1.00 0.00 C ATOM 431 OE1 GLN A 32 1.976 -0.243 -1.399 1.00 0.00 O ATOM 432 NE2 GLN A 32 0.748 1.520 -2.053 1.00 0.00 N ATOM 0 H GLN A 32 -0.120 3.056 2.211 1.00 0.00 H new ATOM 0 HA GLN A 32 2.317 1.831 2.568 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.039 3.311 0.261 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.644 2.630 0.094 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.526 0.422 0.978 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.024 1.202 0.526 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.204 2.338 -1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.860 1.289 -3.040 1.00 0.00 H new ATOM 441 N ARG A 33 2.573 5.073 2.492 1.00 0.00 N ATOM 442 CA ARG A 33 3.487 6.192 2.683 1.00 0.00 C ATOM 443 C ARG A 33 4.478 5.899 3.806 1.00 0.00 C ATOM 444 O ARG A 33 5.607 6.391 3.797 1.00 0.00 O ATOM 445 CB ARG A 33 2.705 7.468 2.999 1.00 0.00 C ATOM 446 CG ARG A 33 1.673 7.827 1.943 1.00 0.00 C ATOM 447 CD ARG A 33 0.794 8.984 2.393 1.00 0.00 C ATOM 448 NE ARG A 33 -0.273 9.264 1.436 1.00 0.00 N ATOM 449 CZ ARG A 33 -1.033 10.353 1.481 1.00 0.00 C ATOM 450 NH1 ARG A 33 -0.843 11.259 2.431 1.00 0.00 N ATOM 451 NH2 ARG A 33 -1.984 10.538 0.575 1.00 0.00 N ATOM 0 H ARG A 33 1.585 5.327 2.509 1.00 0.00 H new ATOM 0 HA ARG A 33 4.045 6.335 1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.203 7.348 3.959 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.406 8.296 3.107 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.178 8.092 1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.051 6.958 1.730 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.358 8.752 3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.407 9.876 2.524 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.444 8.587 0.693 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.112 11.121 3.129 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.428 12.094 2.464 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.133 9.844 -0.157 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.567 11.374 0.611 1.00 0.00 H new ATOM 465 N VAL A 34 4.048 5.095 4.773 1.00 0.00 N ATOM 466 CA VAL A 34 4.897 4.735 5.903 1.00 0.00 C ATOM 467 C VAL A 34 6.048 3.838 5.462 1.00 0.00 C ATOM 468 O VAL A 34 7.095 3.791 6.108 1.00 0.00 O ATOM 469 CB VAL A 34 4.093 4.017 7.003 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.861 4.826 7.379 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.704 2.618 6.550 1.00 0.00 C ATOM 0 H VAL A 34 3.116 4.680 4.797 1.00 0.00 H new ATOM 0 HA VAL A 34 5.299 5.665 6.306 1.00 0.00 H new ATOM 0 HB VAL A 34 4.722 3.926 7.888 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.306 4.303 8.157 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.167 5.805 7.747 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.226 4.951 6.502 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.137 2.125 7.339 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.092 2.684 5.650 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.604 2.042 6.336 1.00 0.00 H new ATOM 481 N HIS A 35 5.847 3.127 4.357 1.00 0.00 N ATOM 482 CA HIS A 35 6.869 2.231 3.828 1.00 0.00 C ATOM 483 C HIS A 35 7.848 2.990 2.936 1.00 0.00 C ATOM 484 O HIS A 35 9.022 2.633 2.843 1.00 0.00 O ATOM 485 CB HIS A 35 6.221 1.092 3.041 1.00 0.00 C ATOM 486 CG HIS A 35 5.494 0.107 3.903 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.133 -0.887 4.613 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.174 -0.033 4.168 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.238 -1.597 5.277 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.041 -1.098 5.024 1.00 0.00 N ATOM 0 H HIS A 35 4.986 3.154 3.811 1.00 0.00 H new ATOM 0 HA HIS A 35 7.421 1.812 4.669 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.524 1.513 2.317 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.991 0.568 2.475 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.140 -1.049 4.624 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.374 0.579 3.778 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.449 -2.441 5.917 1.00 0.00 H new ATOM 498 N MET A 36 7.355 4.037 2.282 1.00 0.00 N ATOM 499 CA MET A 36 8.187 4.845 1.398 1.00 0.00 C ATOM 500 C MET A 36 9.499 5.220 2.078 1.00 0.00 C ATOM 501 O MET A 36 9.505 5.882 3.116 1.00 0.00 O ATOM 502 CB MET A 36 7.438 6.110 0.975 1.00 0.00 C ATOM 503 CG MET A 36 6.123 5.830 0.266 1.00 0.00 C ATOM 504 SD MET A 36 6.332 5.553 -1.503 1.00 0.00 S ATOM 505 CE MET A 36 5.881 3.825 -1.631 1.00 0.00 C ATOM 0 H MET A 36 6.385 4.345 2.347 1.00 0.00 H new ATOM 0 HA MET A 36 8.415 4.252 0.512 1.00 0.00 H new ATOM 0 HB2 MET A 36 7.243 6.719 1.858 1.00 0.00 H new ATOM 0 HB3 MET A 36 8.078 6.698 0.317 1.00 0.00 H new ATOM 0 HG2 MET A 36 5.653 4.954 0.714 1.00 0.00 H new ATOM 0 HG3 MET A 36 5.446 6.670 0.421 1.00 0.00 H new ATOM 0 HE1 MET A 36 6.128 3.457 -2.627 1.00 0.00 H new ATOM 0 HE2 MET A 36 6.430 3.250 -0.885 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.810 3.715 -1.459 1.00 0.00 H new ATOM 515 N GLY A 37 10.611 4.792 1.488 1.00 0.00 N ATOM 516 CA GLY A 37 11.914 5.093 2.052 1.00 0.00 C ATOM 517 C GLY A 37 13.051 4.669 1.143 1.00 0.00 C ATOM 518 O GLY A 37 14.036 5.391 0.995 1.00 0.00 O ATOM 0 H GLY A 37 10.633 4.242 0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.985 6.164 2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.015 4.590 3.014 1.00 0.00 H new ATOM 522 N GLU A 38 12.915 3.495 0.535 1.00 0.00 N ATOM 523 CA GLU A 38 13.941 2.976 -0.361 1.00 0.00 C ATOM 524 C GLU A 38 13.816 3.599 -1.749 1.00 0.00 C ATOM 525 O GLU A 38 13.922 2.909 -2.764 1.00 0.00 O ATOM 526 CB GLU A 38 13.838 1.453 -0.463 1.00 0.00 C ATOM 527 CG GLU A 38 14.641 0.717 0.597 1.00 0.00 C ATOM 528 CD GLU A 38 14.491 -0.789 0.501 1.00 0.00 C ATOM 529 OE1 GLU A 38 13.536 -1.329 1.096 1.00 0.00 O ATOM 530 OE2 GLU A 38 15.330 -1.427 -0.169 1.00 0.00 O ATOM 0 H GLU A 38 12.105 2.886 0.647 1.00 0.00 H new ATOM 0 HA GLU A 38 14.915 3.240 0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.791 1.162 -0.381 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.180 1.139 -1.449 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.694 0.981 0.498 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.321 1.048 1.585 1.00 0.00 H new ATOM 537 N LYS A 39 13.590 4.907 -1.786 1.00 0.00 N ATOM 538 CA LYS A 39 13.451 5.625 -3.047 1.00 0.00 C ATOM 539 C LYS A 39 14.031 7.032 -2.940 1.00 0.00 C ATOM 540 O LYS A 39 13.810 7.730 -1.949 1.00 0.00 O ATOM 541 CB LYS A 39 11.978 5.699 -3.456 1.00 0.00 C ATOM 542 CG LYS A 39 11.349 4.341 -3.713 1.00 0.00 C ATOM 543 CD LYS A 39 9.852 4.361 -3.453 1.00 0.00 C ATOM 544 CE LYS A 39 9.108 5.129 -4.535 1.00 0.00 C ATOM 545 NZ LYS A 39 8.701 4.246 -5.662 1.00 0.00 N ATOM 0 H LYS A 39 13.499 5.493 -0.956 1.00 0.00 H new ATOM 0 HA LYS A 39 14.007 5.079 -3.809 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.417 6.207 -2.672 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.890 6.307 -4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.536 4.042 -4.744 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.820 3.594 -3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.476 3.339 -3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.656 4.817 -2.482 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.224 5.599 -4.104 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.743 5.931 -4.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.273 4.820 -6.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.537 3.752 -6.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.009 3.548 -5.323 1.00 0.00 H new ATOM 559 N CYS A 40 14.771 7.442 -3.964 1.00 0.00 N ATOM 560 CA CYS A 40 15.382 8.766 -3.984 1.00 0.00 C ATOM 561 C CYS A 40 14.973 9.535 -5.236 1.00 0.00 C ATOM 562 O CYS A 40 14.986 10.765 -5.253 1.00 0.00 O ATOM 563 CB CYS A 40 16.905 8.649 -3.918 1.00 0.00 C ATOM 564 SG CYS A 40 17.580 7.261 -4.861 1.00 0.00 S ATOM 0 H CYS A 40 14.962 6.877 -4.791 1.00 0.00 H new ATOM 0 HA CYS A 40 15.029 9.315 -3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 40 17.346 9.575 -4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 40 17.206 8.547 -2.875 1.00 0.00 H new ATOM 0 HG CYS A 40 18.875 7.247 -4.746 1.00 0.00 H new ATOM 570 N SER A 41 14.610 8.800 -6.283 1.00 0.00 N ATOM 571 CA SER A 41 14.202 9.412 -7.542 1.00 0.00 C ATOM 572 C SER A 41 12.922 8.770 -8.069 1.00 0.00 C ATOM 573 O SER A 41 12.670 8.760 -9.272 1.00 0.00 O ATOM 574 CB SER A 41 15.317 9.282 -8.582 1.00 0.00 C ATOM 575 OG SER A 41 16.401 10.142 -8.277 1.00 0.00 O ATOM 0 H SER A 41 14.590 7.780 -6.284 1.00 0.00 H new ATOM 0 HA SER A 41 14.008 10.469 -7.358 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.666 8.250 -8.618 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.926 9.521 -9.571 1.00 0.00 H new ATOM 0 HG SER A 41 17.101 10.039 -8.955 1.00 0.00 H new ATOM 581 N GLY A 42 12.117 8.235 -7.156 1.00 0.00 N ATOM 582 CA GLY A 42 10.873 7.598 -7.546 1.00 0.00 C ATOM 583 C GLY A 42 10.993 6.846 -8.857 1.00 0.00 C ATOM 584 O GLY A 42 10.574 7.323 -9.912 1.00 0.00 O ATOM 0 H GLY A 42 12.304 8.231 -6.153 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.560 6.908 -6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.093 8.354 -7.635 1.00 0.00 H new ATOM 588 N PRO A 43 11.580 5.641 -8.801 1.00 0.00 N ATOM 589 CA PRO A 43 11.769 4.797 -9.985 1.00 0.00 C ATOM 590 C PRO A 43 10.453 4.240 -10.515 1.00 0.00 C ATOM 591 O PRO A 43 10.168 4.325 -11.710 1.00 0.00 O ATOM 592 CB PRO A 43 12.662 3.664 -9.473 1.00 0.00 C ATOM 593 CG PRO A 43 12.390 3.599 -8.010 1.00 0.00 C ATOM 594 CD PRO A 43 12.104 5.010 -7.578 1.00 0.00 C ATOM 0 HA PRO A 43 12.198 5.353 -10.818 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.423 2.720 -9.962 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.714 3.869 -9.671 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.542 2.947 -7.799 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.246 3.192 -7.472 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.377 5.042 -6.766 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.004 5.511 -7.221 1.00 0.00 H new ATOM 602 N SER A 44 9.652 3.671 -9.620 1.00 0.00 N ATOM 603 CA SER A 44 8.367 3.096 -9.999 1.00 0.00 C ATOM 604 C SER A 44 7.221 3.821 -9.300 1.00 0.00 C ATOM 605 O SER A 44 7.425 4.513 -8.303 1.00 0.00 O ATOM 606 CB SER A 44 8.329 1.606 -9.654 1.00 0.00 C ATOM 607 OG SER A 44 9.092 0.849 -10.578 1.00 0.00 O ATOM 0 H SER A 44 9.871 3.596 -8.627 1.00 0.00 H new ATOM 0 HA SER A 44 8.247 3.215 -11.076 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.716 1.453 -8.646 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.297 1.255 -9.656 1.00 0.00 H new ATOM 0 HG SER A 44 9.053 -0.100 -10.335 1.00 0.00 H new ATOM 613 N SER A 45 6.013 3.657 -9.832 1.00 0.00 N ATOM 614 CA SER A 45 4.834 4.298 -9.263 1.00 0.00 C ATOM 615 C SER A 45 4.455 3.656 -7.932 1.00 0.00 C ATOM 616 O SER A 45 4.787 2.500 -7.671 1.00 0.00 O ATOM 617 CB SER A 45 3.658 4.209 -10.238 1.00 0.00 C ATOM 618 OG SER A 45 2.455 4.638 -9.626 1.00 0.00 O ATOM 0 H SER A 45 5.826 3.086 -10.656 1.00 0.00 H new ATOM 0 HA SER A 45 5.072 5.347 -9.086 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.862 4.822 -11.116 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.547 3.182 -10.586 1.00 0.00 H new ATOM 0 HG SER A 45 1.719 4.573 -10.270 1.00 0.00 H new ATOM 624 N GLY A 46 3.758 4.415 -7.092 1.00 0.00 N ATOM 625 CA GLY A 46 3.345 3.904 -5.798 1.00 0.00 C ATOM 626 C GLY A 46 3.475 4.939 -4.698 1.00 0.00 C ATOM 627 O GLY A 46 4.398 4.842 -3.890 1.00 0.00 O ATOM 0 H GLY A 46 3.472 5.375 -7.285 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.309 3.569 -5.857 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.948 3.032 -5.546 1.00 0.00 H new TER 631 GLY A 46 HETATM 632 ZN ZN A 181 2.016 -1.619 5.015 1.00 0.00 ZN