USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 38 HIS HE2 : A 38 HIS NE2 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 30 HIS : no HD1:sc= -15.2! C(o=-15!,f=-16!) USER MOD Set 1.2: A 42 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 19 LYS NZ :NH3+ 168:sc= 0.135 (180deg=0) USER MOD Set 2.2: A 40 SER OG : rot -16:sc= 1.09 USER MOD Set 3.1: A 28 THR OG1 : rot 46:sc= -0.755 USER MOD Set 3.2: A 37 HIS : no HD1:sc= -4.66! C(o=-5.4!,f=-2.5!) USER MOD Single : A 18 SER OG : rot 42:sc= 0.0732 USER MOD Single : A 22 THR OG1 : rot 180:sc= -2.26! USER MOD Single : A 32 THR OG1 : rot -59:sc= -6.18! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -5.68! C(o=-5.7!,f=-3.6!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 HIS : no HD1:sc= 0.517 K(o=0.52,f=-2.4!) USER MOD Single : A 60 ASN : amide:sc= -2 K(o=-2,f=-0.91) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 93.170 -11.380 -4.265 1.00 0.00 N ATOM 2 CA ARG A 16 91.816 -11.203 -3.754 1.00 0.00 C ATOM 3 C ARG A 16 90.975 -10.385 -4.730 1.00 0.00 C ATOM 4 O ARG A 16 91.501 -9.562 -5.477 1.00 0.00 O ATOM 5 CB ARG A 16 91.846 -10.512 -2.385 1.00 0.00 C ATOM 6 CG ARG A 16 90.531 -10.597 -1.627 1.00 0.00 C ATOM 7 CD ARG A 16 90.508 -11.786 -0.680 1.00 0.00 C ATOM 8 NE ARG A 16 89.542 -11.604 0.398 1.00 0.00 N ATOM 9 CZ ARG A 16 89.223 -12.551 1.277 1.00 0.00 C ATOM 10 NH1 ARG A 16 89.787 -13.750 1.206 1.00 0.00 N ATOM 11 NH2 ARG A 16 88.337 -12.298 2.230 1.00 0.00 N ATOM 0 HA ARG A 16 91.364 -12.188 -3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 16 92.634 -10.960 -1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 16 92.108 -9.463 -2.523 1.00 0.00 H new ATOM 0 HG2 ARG A 16 90.376 -9.678 -1.062 1.00 0.00 H new ATOM 0 HG3 ARG A 16 89.707 -10.679 -2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 16 90.263 -12.690 -1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 16 91.502 -11.932 -0.256 1.00 0.00 H new ATOM 0 HE ARG A 16 89.084 -10.697 0.483 1.00 0.00 H new ATOM 0 HH11 ARG A 16 90.469 -13.950 0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 16 89.538 -14.471 1.883 1.00 0.00 H new ATOM 0 HH21 ARG A 16 87.900 -11.378 2.289 1.00 0.00 H new ATOM 0 HH22 ARG A 16 88.092 -13.023 2.904 1.00 0.00 H new ATOM 25 N GLU A 17 89.667 -10.619 -4.718 1.00 0.00 N ATOM 26 CA GLU A 17 88.755 -9.904 -5.600 1.00 0.00 C ATOM 27 C GLU A 17 88.547 -8.469 -5.123 1.00 0.00 C ATOM 28 O GLU A 17 88.372 -7.555 -5.929 1.00 0.00 O ATOM 29 CB GLU A 17 87.411 -10.634 -5.674 1.00 0.00 C ATOM 30 CG GLU A 17 86.973 -10.961 -7.092 1.00 0.00 C ATOM 31 CD GLU A 17 86.195 -12.260 -7.177 1.00 0.00 C ATOM 32 OE1 GLU A 17 85.506 -12.605 -6.193 1.00 0.00 O ATOM 33 OE2 GLU A 17 86.274 -12.930 -8.227 1.00 0.00 O ATOM 0 H GLU A 17 89.216 -11.299 -4.106 1.00 0.00 H new ATOM 0 HA GLU A 17 89.199 -9.872 -6.595 1.00 0.00 H new ATOM 0 HB2 GLU A 17 87.477 -11.559 -5.101 1.00 0.00 H new ATOM 0 HB3 GLU A 17 86.646 -10.019 -5.199 1.00 0.00 H new ATOM 0 HG2 GLU A 17 86.357 -10.147 -7.475 1.00 0.00 H new ATOM 0 HG3 GLU A 17 87.852 -11.025 -7.734 1.00 0.00 H new ATOM 40 N SER A 18 88.567 -8.278 -3.806 1.00 0.00 N ATOM 41 CA SER A 18 88.383 -6.954 -3.221 1.00 0.00 C ATOM 42 C SER A 18 88.905 -6.915 -1.787 1.00 0.00 C ATOM 43 O SER A 18 88.398 -7.617 -0.912 1.00 0.00 O ATOM 44 CB SER A 18 86.903 -6.563 -3.245 1.00 0.00 C ATOM 45 OG SER A 18 86.077 -7.632 -2.806 1.00 0.00 O ATOM 0 H SER A 18 88.709 -9.024 -3.125 1.00 0.00 H new ATOM 0 HA SER A 18 88.951 -6.240 -3.817 1.00 0.00 H new ATOM 0 HB2 SER A 18 86.745 -5.693 -2.607 1.00 0.00 H new ATOM 0 HB3 SER A 18 86.618 -6.273 -4.256 1.00 0.00 H new ATOM 0 HG SER A 18 86.485 -8.061 -2.025 1.00 0.00 H new ATOM 51 N LYS A 19 89.923 -6.091 -1.553 1.00 0.00 N ATOM 52 CA LYS A 19 90.512 -5.961 -0.229 1.00 0.00 C ATOM 53 C LYS A 19 89.993 -4.719 0.481 1.00 0.00 C ATOM 54 O LYS A 19 89.181 -4.800 1.402 1.00 0.00 O ATOM 55 CB LYS A 19 92.032 -5.908 -0.337 1.00 0.00 C ATOM 56 CG LYS A 19 92.630 -7.122 -1.025 1.00 0.00 C ATOM 57 CD LYS A 19 94.105 -7.257 -0.704 1.00 0.00 C ATOM 58 CE LYS A 19 94.892 -7.775 -1.899 1.00 0.00 C ATOM 59 NZ LYS A 19 96.315 -7.334 -1.862 1.00 0.00 N ATOM 0 H LYS A 19 90.356 -5.504 -2.266 1.00 0.00 H new ATOM 0 HA LYS A 19 90.225 -6.832 0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 19 92.319 -5.011 -0.885 1.00 0.00 H new ATOM 0 HB3 LYS A 19 92.457 -5.820 0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 19 92.102 -8.021 -0.708 1.00 0.00 H new ATOM 0 HG3 LYS A 19 92.495 -7.036 -2.103 1.00 0.00 H new ATOM 0 HD2 LYS A 19 94.502 -6.289 -0.398 1.00 0.00 H new ATOM 0 HD3 LYS A 19 94.234 -7.935 0.139 1.00 0.00 H new ATOM 0 HE2 LYS A 19 94.850 -8.864 -1.917 1.00 0.00 H new ATOM 0 HE3 LYS A 19 94.427 -7.423 -2.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 96.862 -7.865 -2.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 96.369 -6.317 -2.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 96.709 -7.511 -0.916 1.00 0.00 H new ATOM 73 N CYS A 20 90.473 -3.576 0.031 1.00 0.00 N ATOM 74 CA CYS A 20 90.084 -2.284 0.596 1.00 0.00 C ATOM 75 C CYS A 20 88.577 -2.062 0.566 1.00 0.00 C ATOM 76 O CYS A 20 88.013 -1.493 1.498 1.00 0.00 O ATOM 77 CB CYS A 20 90.755 -1.137 -0.155 1.00 0.00 C ATOM 78 SG CYS A 20 90.437 0.492 0.597 1.00 0.00 S ATOM 0 H CYS A 20 91.143 -3.509 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 20 90.412 -2.300 1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.830 -1.312 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.402 -1.130 -1.186 1.00 0.00 H new ATOM 83 N PRO A 21 87.902 -2.454 -0.526 1.00 0.00 N ATOM 84 CA PRO A 21 86.460 -2.254 -0.662 1.00 0.00 C ATOM 85 C PRO A 21 85.685 -2.712 0.567 1.00 0.00 C ATOM 86 O PRO A 21 84.997 -3.731 0.541 1.00 0.00 O ATOM 87 CB PRO A 21 86.102 -3.097 -1.884 1.00 0.00 C ATOM 88 CG PRO A 21 87.344 -3.093 -2.708 1.00 0.00 C ATOM 89 CD PRO A 21 88.484 -3.084 -1.725 1.00 0.00 C ATOM 0 HA PRO A 21 86.201 -1.200 -0.768 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.816 -4.110 -1.599 1.00 0.00 H new ATOM 0 HB3 PRO A 21 85.261 -2.670 -2.430 1.00 0.00 H new ATOM 0 HG2 PRO A 21 87.389 -3.971 -3.352 1.00 0.00 H new ATOM 0 HG3 PRO A 21 87.380 -2.219 -3.358 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.841 -4.092 -1.515 1.00 0.00 H new ATOM 0 HD3 PRO A 21 89.335 -2.517 -2.103 1.00 0.00 H new ATOM 97 N THR A 22 85.805 -1.944 1.644 1.00 0.00 N ATOM 98 CA THR A 22 85.110 -2.256 2.882 1.00 0.00 C ATOM 99 C THR A 22 83.666 -1.762 2.774 1.00 0.00 C ATOM 100 O THR A 22 83.322 -1.107 1.790 1.00 0.00 O ATOM 101 CB THR A 22 85.865 -1.619 4.065 1.00 0.00 C ATOM 102 OG1 THR A 22 86.089 -2.569 5.090 1.00 0.00 O ATOM 103 CG2 THR A 22 85.176 -0.420 4.692 1.00 0.00 C ATOM 0 H THR A 22 86.378 -1.101 1.682 1.00 0.00 H new ATOM 0 HA THR A 22 85.083 -3.332 3.057 1.00 0.00 H new ATOM 0 HB THR A 22 86.799 -1.268 3.626 1.00 0.00 H new ATOM 0 HG1 THR A 22 86.571 -2.144 5.830 1.00 0.00 H new ATOM 0 HG21 THR A 22 85.782 -0.041 5.515 1.00 0.00 H new ATOM 0 HG22 THR A 22 85.052 0.362 3.942 1.00 0.00 H new ATOM 0 HG23 THR A 22 84.198 -0.719 5.069 1.00 0.00 H new ATOM 111 N PRO A 23 82.793 -2.062 3.759 1.00 0.00 N ATOM 112 CA PRO A 23 81.392 -1.632 3.735 1.00 0.00 C ATOM 113 C PRO A 23 81.217 -0.231 3.154 1.00 0.00 C ATOM 114 O PRO A 23 80.166 0.097 2.603 1.00 0.00 O ATOM 115 CB PRO A 23 80.977 -1.660 5.215 1.00 0.00 C ATOM 116 CG PRO A 23 82.151 -2.208 5.974 1.00 0.00 C ATOM 117 CD PRO A 23 83.072 -2.838 4.967 1.00 0.00 C ATOM 0 HA PRO A 23 80.785 -2.276 3.099 1.00 0.00 H new ATOM 0 HB2 PRO A 23 80.720 -0.660 5.565 1.00 0.00 H new ATOM 0 HB3 PRO A 23 80.095 -2.284 5.359 1.00 0.00 H new ATOM 0 HG2 PRO A 23 82.662 -1.414 6.520 1.00 0.00 H new ATOM 0 HG3 PRO A 23 81.825 -2.942 6.710 1.00 0.00 H new ATOM 0 HD2 PRO A 23 84.117 -2.760 5.268 1.00 0.00 H new ATOM 0 HD3 PRO A 23 82.858 -3.898 4.828 1.00 0.00 H new ATOM 125 N GLY A 24 82.256 0.589 3.277 1.00 0.00 N ATOM 126 CA GLY A 24 82.205 1.937 2.758 1.00 0.00 C ATOM 127 C GLY A 24 82.848 2.068 1.387 1.00 0.00 C ATOM 128 O GLY A 24 82.147 2.200 0.382 1.00 0.00 O ATOM 0 H GLY A 24 83.135 0.339 3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 24 81.165 2.259 2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.707 2.608 3.455 1.00 0.00 H new ATOM 132 N CYS A 25 84.188 2.065 1.347 1.00 0.00 N ATOM 133 CA CYS A 25 84.928 2.222 0.088 1.00 0.00 C ATOM 134 C CYS A 25 84.271 1.467 -1.066 1.00 0.00 C ATOM 135 O CYS A 25 83.537 0.503 -0.857 1.00 0.00 O ATOM 136 CB CYS A 25 86.390 1.762 0.215 1.00 0.00 C ATOM 137 SG CYS A 25 87.371 2.212 -1.267 1.00 0.00 S ATOM 0 H CYS A 25 84.780 1.956 2.170 1.00 0.00 H new ATOM 0 HA CYS A 25 84.908 3.290 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.839 2.214 1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.421 0.682 0.358 1.00 0.00 H new ATOM 142 N ASP A 26 84.549 1.920 -2.290 1.00 0.00 N ATOM 143 CA ASP A 26 84.001 1.292 -3.484 1.00 0.00 C ATOM 144 C ASP A 26 85.088 0.526 -4.232 1.00 0.00 C ATOM 145 O ASP A 26 84.837 -0.538 -4.793 1.00 0.00 O ATOM 146 CB ASP A 26 83.384 2.348 -4.400 1.00 0.00 C ATOM 147 CG ASP A 26 82.427 1.751 -5.414 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.247 1.532 -5.063 1.00 0.00 O ATOM 149 OD2 ASP A 26 82.856 1.505 -6.562 1.00 0.00 O ATOM 0 H ASP A 26 85.152 2.721 -2.476 1.00 0.00 H new ATOM 0 HA ASP A 26 83.225 0.590 -3.179 1.00 0.00 H new ATOM 0 HB2 ASP A 26 82.854 3.084 -3.795 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.179 2.879 -4.924 1.00 0.00 H new ATOM 154 N GLY A 27 86.297 1.080 -4.240 1.00 0.00 N ATOM 155 CA GLY A 27 87.404 0.439 -4.925 1.00 0.00 C ATOM 156 C GLY A 27 87.525 0.893 -6.356 1.00 0.00 C ATOM 157 O GLY A 27 87.468 0.090 -7.289 1.00 0.00 O ATOM 0 H GLY A 27 86.529 1.962 -3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 27 88.332 0.657 -4.396 1.00 0.00 H new ATOM 0 HA3 GLY A 27 87.269 -0.642 -4.899 1.00 0.00 H new ATOM 161 N THR A 28 87.683 2.188 -6.516 1.00 0.00 N ATOM 162 CA THR A 28 87.811 2.796 -7.820 1.00 0.00 C ATOM 163 C THR A 28 88.491 4.163 -7.718 1.00 0.00 C ATOM 164 O THR A 28 88.152 4.973 -6.853 1.00 0.00 O ATOM 165 CB THR A 28 86.423 2.919 -8.451 1.00 0.00 C ATOM 166 OG1 THR A 28 86.243 1.945 -9.468 1.00 0.00 O ATOM 167 CG2 THR A 28 86.125 4.283 -9.047 1.00 0.00 C ATOM 0 H THR A 28 87.726 2.851 -5.742 1.00 0.00 H new ATOM 0 HA THR A 28 88.438 2.168 -8.453 1.00 0.00 H new ATOM 0 HB THR A 28 85.730 2.762 -7.625 1.00 0.00 H new ATOM 0 HG1 THR A 28 86.553 1.073 -9.145 1.00 0.00 H new ATOM 0 HG21 THR A 28 85.121 4.283 -9.473 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.188 5.042 -8.268 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.851 4.505 -9.829 1.00 0.00 H new ATOM 175 N GLY A 29 89.435 4.416 -8.618 1.00 0.00 N ATOM 176 CA GLY A 29 90.135 5.688 -8.628 1.00 0.00 C ATOM 177 C GLY A 29 91.396 5.690 -7.784 1.00 0.00 C ATOM 178 O GLY A 29 91.887 6.752 -7.418 1.00 0.00 O ATOM 0 H GLY A 29 89.729 3.761 -9.343 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.394 5.943 -9.655 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.463 6.466 -8.266 1.00 0.00 H new ATOM 182 N HIS A 30 91.947 4.500 -7.525 1.00 0.00 N ATOM 183 CA HIS A 30 93.190 4.333 -6.753 1.00 0.00 C ATOM 184 C HIS A 30 93.488 5.538 -5.857 1.00 0.00 C ATOM 185 O HIS A 30 92.603 6.300 -5.518 1.00 0.00 O ATOM 186 CB HIS A 30 94.316 4.106 -7.747 1.00 0.00 C ATOM 187 CG HIS A 30 95.420 3.194 -7.297 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.686 3.664 -7.036 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.415 1.847 -7.162 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.417 2.595 -6.760 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.687 1.475 -6.820 1.00 0.00 N ATOM 0 H HIS A 30 91.544 3.619 -7.845 1.00 0.00 H new ATOM 0 HA HIS A 30 93.086 3.482 -6.080 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.888 3.700 -8.664 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.751 5.073 -7.999 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.568 1.191 -7.298 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.469 2.623 -6.517 1.00 0.00 H new ATOM 0 HE2 HIS A 30 97.016 0.526 -6.644 1.00 0.00 H new ATOM 199 N VAL A 31 94.739 5.696 -5.472 1.00 0.00 N ATOM 200 CA VAL A 31 95.136 6.820 -4.619 1.00 0.00 C ATOM 201 C VAL A 31 95.096 8.160 -5.352 1.00 0.00 C ATOM 202 O VAL A 31 94.783 9.184 -4.746 1.00 0.00 O ATOM 203 CB VAL A 31 96.545 6.616 -4.028 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.564 6.386 -5.131 1.00 0.00 C ATOM 205 CG2 VAL A 31 96.944 7.802 -3.161 1.00 0.00 C ATOM 0 H VAL A 31 95.501 5.069 -5.730 1.00 0.00 H new ATOM 0 HA VAL A 31 94.403 6.846 -3.813 1.00 0.00 H new ATOM 0 HB VAL A 31 96.523 5.728 -3.397 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.551 6.245 -4.691 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.290 5.498 -5.700 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.583 7.251 -5.795 1.00 0.00 H new ATOM 0 HG21 VAL A 31 97.942 7.636 -2.754 1.00 0.00 H new ATOM 0 HG22 VAL A 31 96.944 8.710 -3.764 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.232 7.910 -2.343 1.00 0.00 H new ATOM 215 N THR A 32 95.420 8.166 -6.641 1.00 0.00 N ATOM 216 CA THR A 32 95.421 9.399 -7.411 1.00 0.00 C ATOM 217 C THR A 32 94.398 9.340 -8.539 1.00 0.00 C ATOM 218 O THR A 32 94.336 10.242 -9.370 1.00 0.00 O ATOM 219 CB THR A 32 96.810 9.637 -8.003 1.00 0.00 C ATOM 220 OG1 THR A 32 96.985 8.846 -9.167 1.00 0.00 O ATOM 221 CG2 THR A 32 97.941 9.302 -7.053 1.00 0.00 C ATOM 0 H THR A 32 95.683 7.334 -7.170 1.00 0.00 H new ATOM 0 HA THR A 32 95.156 10.218 -6.742 1.00 0.00 H new ATOM 0 HB THR A 32 96.854 10.703 -8.224 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.878 7.899 -8.938 1.00 0.00 H new ATOM 0 HG21 THR A 32 98.896 9.496 -7.542 1.00 0.00 H new ATOM 0 HG22 THR A 32 97.859 9.919 -6.158 1.00 0.00 H new ATOM 0 HG23 THR A 32 97.883 8.250 -6.775 1.00 0.00 H new ATOM 229 N GLY A 33 93.606 8.272 -8.576 1.00 0.00 N ATOM 230 CA GLY A 33 92.632 8.129 -9.629 1.00 0.00 C ATOM 231 C GLY A 33 93.301 7.942 -10.966 1.00 0.00 C ATOM 232 O GLY A 33 92.663 8.040 -12.012 1.00 0.00 O ATOM 0 H GLY A 33 93.625 7.511 -7.897 1.00 0.00 H new ATOM 0 HA2 GLY A 33 91.988 7.275 -9.419 1.00 0.00 H new ATOM 0 HA3 GLY A 33 91.993 9.011 -9.659 1.00 0.00 H new ATOM 236 N LEU A 34 94.599 7.656 -10.928 1.00 0.00 N ATOM 237 CA LEU A 34 95.365 7.453 -12.142 1.00 0.00 C ATOM 238 C LEU A 34 95.581 5.980 -12.394 1.00 0.00 C ATOM 239 O LEU A 34 96.245 5.589 -13.356 1.00 0.00 O ATOM 240 CB LEU A 34 96.697 8.176 -12.059 1.00 0.00 C ATOM 241 CG LEU A 34 96.541 9.633 -11.686 1.00 0.00 C ATOM 242 CD1 LEU A 34 97.870 10.233 -11.248 1.00 0.00 C ATOM 243 CD2 LEU A 34 95.942 10.424 -12.842 1.00 0.00 C ATOM 0 H LEU A 34 95.138 7.561 -10.067 1.00 0.00 H new ATOM 0 HA LEU A 34 94.799 7.866 -12.976 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.330 7.681 -11.323 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.207 8.102 -13.019 1.00 0.00 H new ATOM 0 HG LEU A 34 95.855 9.692 -10.841 1.00 0.00 H new ATOM 0 HD11 LEU A 34 97.727 11.281 -10.986 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.246 9.690 -10.381 1.00 0.00 H new ATOM 0 HD13 LEU A 34 98.590 10.158 -12.063 1.00 0.00 H new ATOM 0 HD21 LEU A 34 95.838 11.470 -12.552 1.00 0.00 H new ATOM 0 HD22 LEU A 34 96.597 10.351 -13.710 1.00 0.00 H new ATOM 0 HD23 LEU A 34 94.962 10.018 -13.092 1.00 0.00 H new ATOM 255 N TYR A 35 95.007 5.157 -11.523 1.00 0.00 N ATOM 256 CA TYR A 35 95.140 3.718 -11.666 1.00 0.00 C ATOM 257 C TYR A 35 93.773 3.111 -11.945 1.00 0.00 C ATOM 258 O TYR A 35 92.743 3.718 -11.635 1.00 0.00 O ATOM 259 CB TYR A 35 95.746 3.088 -10.407 1.00 0.00 C ATOM 260 CG TYR A 35 97.057 3.704 -9.953 1.00 0.00 C ATOM 261 CD1 TYR A 35 97.177 5.071 -9.771 1.00 0.00 C ATOM 262 CD2 TYR A 35 98.171 2.915 -9.698 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.365 5.638 -9.356 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.363 3.474 -9.283 1.00 0.00 C ATOM 265 CZ TYR A 35 99.456 4.836 -9.116 1.00 0.00 C ATOM 266 OH TYR A 35 100.642 5.396 -8.700 1.00 0.00 O ATOM 0 H TYR A 35 94.453 5.459 -10.722 1.00 0.00 H new ATOM 0 HA TYR A 35 95.813 3.513 -12.499 1.00 0.00 H new ATOM 0 HB2 TYR A 35 95.023 3.167 -9.595 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.905 2.025 -10.590 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.324 5.707 -9.957 1.00 0.00 H new ATOM 0 HD2 TYR A 35 98.104 1.845 -9.827 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.437 6.707 -9.220 1.00 0.00 H new ATOM 0 HE2 TYR A 35 100.219 2.844 -9.090 1.00 0.00 H new ATOM 0 HH TYR A 35 101.311 4.691 -8.575 1.00 0.00 H new ATOM 276 N PRO A 36 93.718 1.906 -12.524 1.00 0.00 N ATOM 277 CA PRO A 36 92.445 1.258 -12.805 1.00 0.00 C ATOM 278 C PRO A 36 91.776 0.771 -11.523 1.00 0.00 C ATOM 279 O PRO A 36 91.368 -0.387 -11.436 1.00 0.00 O ATOM 280 CB PRO A 36 92.831 0.080 -13.699 1.00 0.00 C ATOM 281 CG PRO A 36 94.244 -0.226 -13.337 1.00 0.00 C ATOM 282 CD PRO A 36 94.871 1.084 -12.935 1.00 0.00 C ATOM 0 HA PRO A 36 91.726 1.931 -13.273 1.00 0.00 H new ATOM 0 HB2 PRO A 36 92.183 -0.779 -13.524 1.00 0.00 H new ATOM 0 HB3 PRO A 36 92.740 0.338 -14.754 1.00 0.00 H new ATOM 0 HG2 PRO A 36 94.289 -0.946 -12.519 1.00 0.00 H new ATOM 0 HG3 PRO A 36 94.774 -0.668 -14.180 1.00 0.00 H new ATOM 0 HD2 PRO A 36 95.583 0.955 -12.120 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.414 1.540 -13.763 1.00 0.00 H new ATOM 290 N HIS A 37 91.709 1.654 -10.510 1.00 0.00 N ATOM 291 CA HIS A 37 91.133 1.321 -9.217 1.00 0.00 C ATOM 292 C HIS A 37 92.224 0.787 -8.333 1.00 0.00 C ATOM 293 O HIS A 37 93.376 0.691 -8.747 1.00 0.00 O ATOM 294 CB HIS A 37 89.988 0.300 -9.299 1.00 0.00 C ATOM 295 CG HIS A 37 89.103 0.455 -10.500 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.713 -0.632 -11.245 1.00 0.00 N ATOM 297 CD2 HIS A 37 88.569 1.577 -11.042 1.00 0.00 C ATOM 298 CE1 HIS A 37 87.958 -0.153 -12.217 1.00 0.00 C ATOM 299 NE2 HIS A 37 87.841 1.181 -12.135 1.00 0.00 N ATOM 0 H HIS A 37 92.054 2.612 -10.575 1.00 0.00 H new ATOM 0 HA HIS A 37 90.698 2.233 -8.809 1.00 0.00 H new ATOM 0 HB2 HIS A 37 90.413 -0.704 -9.303 1.00 0.00 H new ATOM 0 HB3 HIS A 37 89.378 0.384 -8.400 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.693 2.588 -10.682 1.00 0.00 H new ATOM 0 HE1 HIS A 37 87.494 -0.759 -12.981 1.00 0.00 H new ATOM 0 HE2 HIS A 37 87.312 1.785 -12.765 1.00 0.00 H new ATOM 307 N HIS A 38 91.859 0.427 -7.130 1.00 0.00 N ATOM 308 CA HIS A 38 92.823 -0.114 -6.188 1.00 0.00 C ATOM 309 C HIS A 38 92.335 -1.415 -5.582 1.00 0.00 C ATOM 310 O HIS A 38 93.029 -2.430 -5.641 1.00 0.00 O ATOM 311 CB HIS A 38 93.141 0.898 -5.086 1.00 0.00 C ATOM 312 CG HIS A 38 91.941 1.395 -4.341 1.00 0.00 C ATOM 313 ND1 HIS A 38 91.210 2.501 -4.710 1.00 0.00 N ATOM 314 CD2 HIS A 38 91.365 0.924 -3.208 1.00 0.00 C ATOM 315 CE1 HIS A 38 90.226 2.662 -3.802 1.00 0.00 C ATOM 316 NE2 HIS A 38 90.281 1.725 -2.861 1.00 0.00 N ATOM 0 H HIS A 38 90.906 0.496 -6.774 1.00 0.00 H new ATOM 0 HA HIS A 38 93.738 -0.321 -6.743 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.831 0.440 -4.377 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.658 1.750 -5.529 1.00 0.00 H new ATOM 0 HD1 HIS A 38 91.381 3.092 -5.523 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.698 0.057 -2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.489 3.450 -3.835 1.00 0.00 H new ATOM 324 N ARG A 39 91.145 -1.388 -4.989 1.00 0.00 N ATOM 325 CA ARG A 39 90.579 -2.572 -4.358 1.00 0.00 C ATOM 326 C ARG A 39 91.656 -3.323 -3.574 1.00 0.00 C ATOM 327 O ARG A 39 91.617 -4.550 -3.460 1.00 0.00 O ATOM 328 CB ARG A 39 89.951 -3.488 -5.409 1.00 0.00 C ATOM 329 CG ARG A 39 88.768 -2.859 -6.128 1.00 0.00 C ATOM 330 CD ARG A 39 88.085 -3.848 -7.058 1.00 0.00 C ATOM 331 NE ARG A 39 87.017 -3.221 -7.837 1.00 0.00 N ATOM 332 CZ ARG A 39 85.846 -2.853 -7.326 1.00 0.00 C ATOM 333 NH1 ARG A 39 85.587 -3.040 -6.038 1.00 0.00 N ATOM 334 NH2 ARG A 39 84.930 -2.292 -8.105 1.00 0.00 N ATOM 0 H ARG A 39 90.555 -0.558 -4.933 1.00 0.00 H new ATOM 0 HA ARG A 39 89.800 -2.256 -3.664 1.00 0.00 H new ATOM 0 HB2 ARG A 39 90.710 -3.761 -6.143 1.00 0.00 H new ATOM 0 HB3 ARG A 39 89.626 -4.411 -4.929 1.00 0.00 H new ATOM 0 HG2 ARG A 39 88.049 -2.493 -5.395 1.00 0.00 H new ATOM 0 HG3 ARG A 39 89.107 -1.996 -6.700 1.00 0.00 H new ATOM 0 HD2 ARG A 39 88.823 -4.278 -7.735 1.00 0.00 H new ATOM 0 HD3 ARG A 39 87.672 -4.670 -6.473 1.00 0.00 H new ATOM 0 HE ARG A 39 87.180 -3.057 -8.830 1.00 0.00 H new ATOM 0 HH11 ARG A 39 86.288 -3.468 -5.434 1.00 0.00 H new ATOM 0 HH12 ARG A 39 84.687 -2.755 -5.652 1.00 0.00 H new ATOM 0 HH21 ARG A 39 85.124 -2.143 -9.095 1.00 0.00 H new ATOM 0 HH22 ARG A 39 84.031 -2.009 -7.714 1.00 0.00 H new ATOM 348 N SER A 40 92.635 -2.573 -3.059 1.00 0.00 N ATOM 349 CA SER A 40 93.735 -3.174 -2.312 1.00 0.00 C ATOM 350 C SER A 40 94.391 -2.206 -1.322 1.00 0.00 C ATOM 351 O SER A 40 95.315 -2.595 -0.606 1.00 0.00 O ATOM 352 CB SER A 40 94.782 -3.713 -3.283 1.00 0.00 C ATOM 353 OG SER A 40 95.906 -4.227 -2.590 1.00 0.00 O ATOM 0 H SER A 40 92.685 -1.558 -3.146 1.00 0.00 H new ATOM 0 HA SER A 40 93.311 -3.986 -1.722 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.341 -4.497 -3.899 1.00 0.00 H new ATOM 0 HB3 SER A 40 95.100 -2.918 -3.958 1.00 0.00 H new ATOM 0 HG SER A 40 95.894 -3.906 -1.664 1.00 0.00 H new ATOM 359 N LEU A 41 93.919 -0.955 -1.268 1.00 0.00 N ATOM 360 CA LEU A 41 94.464 0.042 -0.350 1.00 0.00 C ATOM 361 C LEU A 41 95.722 0.703 -0.907 1.00 0.00 C ATOM 362 O LEU A 41 95.937 1.896 -0.693 1.00 0.00 O ATOM 363 CB LEU A 41 94.755 -0.572 1.024 1.00 0.00 C ATOM 364 CG LEU A 41 93.705 -1.573 1.523 1.00 0.00 C ATOM 365 CD1 LEU A 41 94.376 -2.812 2.099 1.00 0.00 C ATOM 366 CD2 LEU A 41 92.788 -0.934 2.560 1.00 0.00 C ATOM 0 H LEU A 41 93.158 -0.612 -1.853 1.00 0.00 H new ATOM 0 HA LEU A 41 93.703 0.814 -0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 41 95.722 -1.073 0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 41 94.843 0.233 1.754 1.00 0.00 H new ATOM 0 HG LEU A 41 93.096 -1.873 0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 41 93.614 -3.510 2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 41 94.980 -3.290 1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 41 95.014 -2.525 2.935 1.00 0.00 H new ATOM 0 HD21 LEU A 41 92.054 -1.666 2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 41 93.380 -0.597 3.411 1.00 0.00 H new ATOM 0 HD23 LEU A 41 92.274 -0.082 2.115 1.00 0.00 H new ATOM 378 N SER A 42 96.550 -0.065 -1.626 1.00 0.00 N ATOM 379 CA SER A 42 97.781 0.474 -2.209 1.00 0.00 C ATOM 380 C SER A 42 97.542 1.876 -2.758 1.00 0.00 C ATOM 381 O SER A 42 98.392 2.758 -2.647 1.00 0.00 O ATOM 382 CB SER A 42 98.296 -0.443 -3.320 1.00 0.00 C ATOM 383 OG SER A 42 97.325 -0.608 -4.338 1.00 0.00 O ATOM 0 H SER A 42 96.390 -1.054 -1.816 1.00 0.00 H new ATOM 0 HA SER A 42 98.535 0.528 -1.423 1.00 0.00 H new ATOM 0 HB2 SER A 42 99.207 -0.025 -3.747 1.00 0.00 H new ATOM 0 HB3 SER A 42 98.557 -1.415 -2.901 1.00 0.00 H new ATOM 0 HG SER A 42 97.680 -1.197 -5.036 1.00 0.00 H new ATOM 389 N GLY A 43 96.361 2.070 -3.331 1.00 0.00 N ATOM 390 CA GLY A 43 95.989 3.352 -3.864 1.00 0.00 C ATOM 391 C GLY A 43 94.919 3.999 -3.021 1.00 0.00 C ATOM 392 O GLY A 43 95.211 4.707 -2.055 1.00 0.00 O ATOM 0 H GLY A 43 95.650 1.346 -3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.865 4.000 -3.907 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.630 3.234 -4.886 1.00 0.00 H new ATOM 396 N CYS A 44 93.676 3.730 -3.383 1.00 0.00 N ATOM 397 CA CYS A 44 92.522 4.273 -2.658 1.00 0.00 C ATOM 398 C CYS A 44 92.548 5.803 -2.660 1.00 0.00 C ATOM 399 O CYS A 44 93.426 6.406 -2.045 1.00 0.00 O ATOM 400 CB CYS A 44 92.510 3.759 -1.220 1.00 0.00 C ATOM 401 SG CYS A 44 90.870 3.840 -0.439 1.00 0.00 S ATOM 0 H CYS A 44 93.432 3.137 -4.176 1.00 0.00 H new ATOM 0 HA CYS A 44 91.617 3.940 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.860 2.727 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.216 4.341 -0.628 1.00 0.00 H new ATOM 406 N PRO A 45 91.591 6.457 -3.359 1.00 0.00 N ATOM 407 CA PRO A 45 91.531 7.918 -3.456 1.00 0.00 C ATOM 408 C PRO A 45 90.662 8.575 -2.397 1.00 0.00 C ATOM 409 O PRO A 45 90.102 9.645 -2.634 1.00 0.00 O ATOM 410 CB PRO A 45 90.886 8.123 -4.823 1.00 0.00 C ATOM 411 CG PRO A 45 89.962 6.955 -4.986 1.00 0.00 C ATOM 412 CD PRO A 45 90.503 5.828 -4.132 1.00 0.00 C ATOM 0 HA PRO A 45 92.517 8.362 -3.319 1.00 0.00 H new ATOM 0 HB2 PRO A 45 90.343 9.067 -4.867 1.00 0.00 H new ATOM 0 HB3 PRO A 45 91.635 8.149 -5.614 1.00 0.00 H new ATOM 0 HG2 PRO A 45 88.951 7.219 -4.677 1.00 0.00 H new ATOM 0 HG3 PRO A 45 89.907 6.652 -6.032 1.00 0.00 H new ATOM 0 HD2 PRO A 45 89.734 5.418 -3.478 1.00 0.00 H new ATOM 0 HD3 PRO A 45 90.872 5.005 -4.744 1.00 0.00 H new ATOM 420 N HIS A 46 90.516 7.939 -1.247 1.00 0.00 N ATOM 421 CA HIS A 46 89.675 8.491 -0.199 1.00 0.00 C ATOM 422 C HIS A 46 90.487 8.881 1.046 1.00 0.00 C ATOM 423 O HIS A 46 90.699 10.068 1.293 1.00 0.00 O ATOM 424 CB HIS A 46 88.585 7.488 0.137 1.00 0.00 C ATOM 425 CG HIS A 46 88.051 6.739 -1.052 1.00 0.00 C ATOM 426 ND1 HIS A 46 87.349 7.364 -2.053 1.00 0.00 N ATOM 427 CD2 HIS A 46 88.125 5.416 -1.328 1.00 0.00 C ATOM 428 CE1 HIS A 46 87.012 6.410 -2.908 1.00 0.00 C ATOM 429 NE2 HIS A 46 87.461 5.215 -2.507 1.00 0.00 N ATOM 0 H HIS A 46 90.963 7.051 -1.017 1.00 0.00 H new ATOM 0 HA HIS A 46 89.219 9.412 -0.562 1.00 0.00 H new ATOM 0 HB2 HIS A 46 88.976 6.771 0.859 1.00 0.00 H new ATOM 0 HB3 HIS A 46 87.762 8.012 0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 46 88.615 4.662 -0.730 1.00 0.00 H new ATOM 0 HE1 HIS A 46 86.447 6.576 -3.813 1.00 0.00 H new ATOM 0 HE2 HIS A 46 87.333 4.325 -2.988 1.00 0.00 H new ATOM 437 N LYS A 47 90.918 7.889 1.837 1.00 0.00 N ATOM 438 CA LYS A 47 91.699 8.135 3.053 1.00 0.00 C ATOM 439 C LYS A 47 90.993 9.102 3.997 1.00 0.00 C ATOM 440 O LYS A 47 91.482 10.202 4.257 1.00 0.00 O ATOM 441 CB LYS A 47 93.113 8.640 2.710 1.00 0.00 C ATOM 442 CG LYS A 47 93.154 9.965 1.966 1.00 0.00 C ATOM 443 CD LYS A 47 94.549 10.571 1.988 1.00 0.00 C ATOM 444 CE LYS A 47 95.240 10.435 0.638 1.00 0.00 C ATOM 445 NZ LYS A 47 96.660 10.009 0.778 1.00 0.00 N ATOM 0 H LYS A 47 90.736 6.902 1.653 1.00 0.00 H new ATOM 0 HA LYS A 47 91.792 7.181 3.573 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.682 8.741 3.634 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.617 7.885 2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 47 92.837 9.814 0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 47 92.447 10.660 2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 47 94.484 11.625 2.260 1.00 0.00 H new ATOM 0 HD3 LYS A 47 95.148 10.080 2.755 1.00 0.00 H new ATOM 0 HE2 LYS A 47 94.703 9.710 0.027 1.00 0.00 H new ATOM 0 HE3 LYS A 47 95.198 11.389 0.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 97.093 9.929 -0.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 97.180 10.714 1.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 96.700 9.087 1.257 1.00 0.00 H new ATOM 459 N ASP A 48 89.846 8.677 4.531 1.00 0.00 N ATOM 460 CA ASP A 48 89.098 9.517 5.471 1.00 0.00 C ATOM 461 C ASP A 48 88.641 8.726 6.696 1.00 0.00 C ATOM 462 O ASP A 48 88.120 9.307 7.646 1.00 0.00 O ATOM 463 CB ASP A 48 87.892 10.159 4.789 1.00 0.00 C ATOM 464 CG ASP A 48 87.422 11.408 5.509 1.00 0.00 C ATOM 465 OD1 ASP A 48 88.276 12.250 5.857 1.00 0.00 O ATOM 466 OD2 ASP A 48 86.199 11.543 5.726 1.00 0.00 O ATOM 0 H ASP A 48 89.420 7.772 4.334 1.00 0.00 H new ATOM 0 HA ASP A 48 89.776 10.302 5.806 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.150 10.411 3.760 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.075 9.438 4.745 1.00 0.00 H new ATOM 471 N ARG A 49 88.846 7.410 6.668 1.00 0.00 N ATOM 472 CA ARG A 49 88.466 6.530 7.780 1.00 0.00 C ATOM 473 C ARG A 49 87.027 6.769 8.269 1.00 0.00 C ATOM 474 O ARG A 49 86.591 7.903 8.443 1.00 0.00 O ATOM 475 CB ARG A 49 89.465 6.664 8.939 1.00 0.00 C ATOM 476 CG ARG A 49 89.178 7.800 9.913 1.00 0.00 C ATOM 477 CD ARG A 49 88.859 7.268 11.300 1.00 0.00 C ATOM 478 NE ARG A 49 88.503 8.339 12.225 1.00 0.00 N ATOM 479 CZ ARG A 49 89.389 9.166 12.775 1.00 0.00 C ATOM 480 NH1 ARG A 49 90.681 9.054 12.486 1.00 0.00 N ATOM 481 NH2 ARG A 49 88.983 10.111 13.613 1.00 0.00 N ATOM 0 H ARG A 49 89.277 6.923 5.882 1.00 0.00 H new ATOM 0 HA ARG A 49 88.498 5.510 7.398 1.00 0.00 H new ATOM 0 HB2 ARG A 49 89.481 5.726 9.494 1.00 0.00 H new ATOM 0 HB3 ARG A 49 90.463 6.806 8.523 1.00 0.00 H new ATOM 0 HG2 ARG A 49 90.041 8.464 9.965 1.00 0.00 H new ATOM 0 HG3 ARG A 49 88.340 8.393 9.547 1.00 0.00 H new ATOM 0 HD2 ARG A 49 88.036 6.556 11.235 1.00 0.00 H new ATOM 0 HD3 ARG A 49 89.721 6.725 11.688 1.00 0.00 H new ATOM 0 HE ARG A 49 87.519 8.461 12.464 1.00 0.00 H new ATOM 0 HH11 ARG A 49 90.998 8.331 11.840 1.00 0.00 H new ATOM 0 HH12 ARG A 49 91.356 9.691 12.910 1.00 0.00 H new ATOM 0 HH21 ARG A 49 87.992 10.204 13.836 1.00 0.00 H new ATOM 0 HH22 ARG A 49 89.662 10.745 14.035 1.00 0.00 H new ATOM 495 N VAL A 50 86.316 5.658 8.482 1.00 0.00 N ATOM 496 CA VAL A 50 84.922 5.641 8.942 1.00 0.00 C ATOM 497 C VAL A 50 83.964 5.506 7.752 1.00 0.00 C ATOM 498 O VAL A 50 83.386 4.436 7.556 1.00 0.00 O ATOM 499 CB VAL A 50 84.532 6.835 9.850 1.00 0.00 C ATOM 500 CG1 VAL A 50 83.120 6.646 10.386 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.521 6.976 10.999 1.00 0.00 C ATOM 0 H VAL A 50 86.701 4.725 8.337 1.00 0.00 H new ATOM 0 HA VAL A 50 84.829 4.762 9.580 1.00 0.00 H new ATOM 0 HB VAL A 50 84.562 7.749 9.256 1.00 0.00 H new ATOM 0 HG11 VAL A 50 82.856 7.491 11.023 1.00 0.00 H new ATOM 0 HG12 VAL A 50 82.419 6.587 9.553 1.00 0.00 H new ATOM 0 HG13 VAL A 50 83.072 5.725 10.967 1.00 0.00 H new ATOM 0 HG21 VAL A 50 85.232 7.819 11.626 1.00 0.00 H new ATOM 0 HG22 VAL A 50 85.519 6.063 11.595 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.521 7.147 10.600 1.00 0.00 H new ATOM 511 N PRO A 51 83.786 6.549 6.912 1.00 0.00 N ATOM 512 CA PRO A 51 82.913 6.453 5.746 1.00 0.00 C ATOM 513 C PRO A 51 83.597 5.675 4.621 1.00 0.00 C ATOM 514 O PRO A 51 84.623 5.034 4.845 1.00 0.00 O ATOM 515 CB PRO A 51 82.678 7.916 5.328 1.00 0.00 C ATOM 516 CG PRO A 51 83.416 8.761 6.315 1.00 0.00 C ATOM 517 CD PRO A 51 84.415 7.873 6.995 1.00 0.00 C ATOM 0 HA PRO A 51 81.984 5.925 5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 51 83.042 8.094 4.316 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.614 8.155 5.331 1.00 0.00 H new ATOM 0 HG2 PRO A 51 83.916 9.590 5.815 1.00 0.00 H new ATOM 0 HG3 PRO A 51 82.728 9.194 7.041 1.00 0.00 H new ATOM 0 HD2 PRO A 51 85.382 7.893 6.492 1.00 0.00 H new ATOM 0 HD3 PRO A 51 84.587 8.175 8.028 1.00 0.00 H new ATOM 525 N PRO A 52 83.051 5.707 3.398 1.00 0.00 N ATOM 526 CA PRO A 52 83.643 4.992 2.265 1.00 0.00 C ATOM 527 C PRO A 52 85.015 5.542 1.887 1.00 0.00 C ATOM 528 O PRO A 52 85.101 6.571 1.219 1.00 0.00 O ATOM 529 CB PRO A 52 82.647 5.233 1.121 1.00 0.00 C ATOM 530 CG PRO A 52 81.390 5.677 1.784 1.00 0.00 C ATOM 531 CD PRO A 52 81.826 6.424 3.009 1.00 0.00 C ATOM 0 HA PRO A 52 83.804 3.939 2.495 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.017 5.991 0.430 1.00 0.00 H new ATOM 0 HB3 PRO A 52 82.486 4.324 0.541 1.00 0.00 H new ATOM 0 HG2 PRO A 52 80.802 6.315 1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.762 4.825 2.046 1.00 0.00 H new ATOM 0 HD2 PRO A 52 82.021 7.475 2.796 1.00 0.00 H new ATOM 0 HD3 PRO A 52 81.071 6.393 3.794 1.00 0.00 H new ATOM 539 N GLU A 53 86.088 4.864 2.309 1.00 0.00 N ATOM 540 CA GLU A 53 87.429 5.320 1.995 1.00 0.00 C ATOM 541 C GLU A 53 88.455 4.180 2.025 1.00 0.00 C ATOM 542 O GLU A 53 88.529 3.374 1.098 1.00 0.00 O ATOM 543 CB GLU A 53 87.836 6.445 2.949 1.00 0.00 C ATOM 544 CG GLU A 53 87.036 7.724 2.761 1.00 0.00 C ATOM 545 CD GLU A 53 85.845 7.803 3.686 1.00 0.00 C ATOM 546 OE1 GLU A 53 85.862 7.120 4.727 1.00 0.00 O ATOM 547 OE2 GLU A 53 84.899 8.554 3.370 1.00 0.00 O ATOM 0 H GLU A 53 86.047 4.008 2.862 1.00 0.00 H new ATOM 0 HA GLU A 53 87.417 5.703 0.974 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.717 6.100 3.976 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.894 6.665 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 53 87.684 8.583 2.935 1.00 0.00 H new ATOM 0 HG3 GLU A 53 86.694 7.786 1.728 1.00 0.00 H new ATOM 554 N ILE A 54 89.253 4.138 3.086 1.00 0.00 N ATOM 555 CA ILE A 54 90.289 3.113 3.259 1.00 0.00 C ATOM 556 C ILE A 54 90.216 2.526 4.653 1.00 0.00 C ATOM 557 O ILE A 54 91.134 1.826 5.092 1.00 0.00 O ATOM 558 CB ILE A 54 91.725 3.654 3.056 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.710 5.037 2.412 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.551 2.679 2.230 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.089 5.569 2.087 1.00 0.00 C ATOM 0 H ILE A 54 89.204 4.810 3.852 1.00 0.00 H new ATOM 0 HA ILE A 54 90.091 2.361 2.495 1.00 0.00 H new ATOM 0 HB ILE A 54 92.189 3.753 4.037 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.120 4.996 1.496 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.209 5.735 3.082 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.557 3.076 2.098 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.604 1.720 2.745 1.00 0.00 H new ATOM 0 HG23 ILE A 54 92.084 2.542 1.255 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.000 6.556 1.632 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.676 5.643 3.003 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.586 4.892 1.392 1.00 0.00 H new ATOM 573 N LEU A 55 89.140 2.841 5.368 1.00 0.00 N ATOM 574 CA LEU A 55 88.971 2.349 6.734 1.00 0.00 C ATOM 575 C LEU A 55 89.299 0.862 6.834 1.00 0.00 C ATOM 576 O LEU A 55 89.671 0.365 7.896 1.00 0.00 O ATOM 577 CB LEU A 55 87.545 2.592 7.220 1.00 0.00 C ATOM 578 CG LEU A 55 87.263 2.119 8.650 1.00 0.00 C ATOM 579 CD1 LEU A 55 87.838 3.096 9.666 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.768 1.939 8.864 1.00 0.00 C ATOM 0 H LEU A 55 88.378 3.429 5.030 1.00 0.00 H new ATOM 0 HA LEU A 55 89.666 2.900 7.368 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.332 3.659 7.157 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.855 2.088 6.543 1.00 0.00 H new ATOM 0 HG LEU A 55 87.751 1.155 8.795 1.00 0.00 H new ATOM 0 HD11 LEU A 55 87.626 2.740 10.674 1.00 0.00 H new ATOM 0 HD12 LEU A 55 88.917 3.172 9.528 1.00 0.00 H new ATOM 0 HD13 LEU A 55 87.384 4.077 9.525 1.00 0.00 H new ATOM 0 HD21 LEU A 55 85.584 1.603 9.884 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.260 2.889 8.698 1.00 0.00 H new ATOM 0 HD23 LEU A 55 85.387 1.196 8.163 1.00 0.00 H new ATOM 592 N ALA A 56 89.154 0.166 5.718 1.00 0.00 N ATOM 593 CA ALA A 56 89.432 -1.262 5.658 1.00 0.00 C ATOM 594 C ALA A 56 90.839 -1.578 6.158 1.00 0.00 C ATOM 595 O ALA A 56 91.031 -2.482 6.972 1.00 0.00 O ATOM 596 CB ALA A 56 89.248 -1.774 4.236 1.00 0.00 C ATOM 0 H ALA A 56 88.843 0.570 4.834 1.00 0.00 H new ATOM 0 HA ALA A 56 88.724 -1.769 6.314 1.00 0.00 H new ATOM 0 HB1 ALA A 56 89.459 -2.843 4.204 1.00 0.00 H new ATOM 0 HB2 ALA A 56 88.221 -1.597 3.915 1.00 0.00 H new ATOM 0 HB3 ALA A 56 89.932 -1.249 3.569 1.00 0.00 H new ATOM 602 N MET A 57 91.820 -0.828 5.661 1.00 0.00 N ATOM 603 CA MET A 57 93.220 -1.025 6.048 1.00 0.00 C ATOM 604 C MET A 57 93.388 -1.022 7.567 1.00 0.00 C ATOM 605 O MET A 57 93.283 0.020 8.212 1.00 0.00 O ATOM 606 CB MET A 57 94.102 0.060 5.424 1.00 0.00 C ATOM 607 CG MET A 57 95.164 -0.485 4.479 1.00 0.00 C ATOM 608 SD MET A 57 96.786 0.256 4.746 1.00 0.00 S ATOM 609 CE MET A 57 97.784 -1.204 5.029 1.00 0.00 C ATOM 0 H MET A 57 91.673 -0.076 4.988 1.00 0.00 H new ATOM 0 HA MET A 57 93.531 -2.001 5.676 1.00 0.00 H new ATOM 0 HB2 MET A 57 93.470 0.762 4.880 1.00 0.00 H new ATOM 0 HB3 MET A 57 94.590 0.622 6.220 1.00 0.00 H new ATOM 0 HG2 MET A 57 95.238 -1.565 4.607 1.00 0.00 H new ATOM 0 HG3 MET A 57 94.853 -0.307 3.450 1.00 0.00 H new ATOM 0 HE1 MET A 57 98.818 -0.909 5.210 1.00 0.00 H new ATOM 0 HE2 MET A 57 97.403 -1.743 5.897 1.00 0.00 H new ATOM 0 HE3 MET A 57 97.740 -1.851 4.153 1.00 0.00 H new ATOM 619 N HIS A 58 93.655 -2.198 8.130 1.00 0.00 N ATOM 620 CA HIS A 58 93.839 -2.334 9.572 1.00 0.00 C ATOM 621 C HIS A 58 95.091 -1.604 10.054 1.00 0.00 C ATOM 622 O HIS A 58 96.149 -1.687 9.432 1.00 0.00 O ATOM 623 CB HIS A 58 93.916 -3.812 9.963 1.00 0.00 C ATOM 624 CG HIS A 58 94.930 -4.595 9.185 1.00 0.00 C ATOM 625 ND1 HIS A 58 94.713 -4.953 7.877 1.00 0.00 N ATOM 626 CD2 HIS A 58 96.135 -5.074 9.581 1.00 0.00 C ATOM 627 CE1 HIS A 58 95.780 -5.640 7.508 1.00 0.00 C ATOM 628 NE2 HIS A 58 96.668 -5.739 8.507 1.00 0.00 N ATOM 0 H HIS A 58 93.749 -3.070 7.609 1.00 0.00 H new ATOM 0 HA HIS A 58 92.976 -1.876 10.055 1.00 0.00 H new ATOM 0 HB2 HIS A 58 94.152 -3.885 11.025 1.00 0.00 H new ATOM 0 HB3 HIS A 58 92.935 -4.266 9.823 1.00 0.00 H new ATOM 0 HD2 HIS A 58 96.588 -4.955 10.554 1.00 0.00 H new ATOM 0 HE1 HIS A 58 95.919 -6.067 6.526 1.00 0.00 H new ATOM 0 HE2 HIS A 58 97.568 -6.218 8.474 1.00 0.00 H new ATOM 636 N GLU A 59 94.958 -0.898 11.176 1.00 0.00 N ATOM 637 CA GLU A 59 96.071 -0.154 11.768 1.00 0.00 C ATOM 638 C GLU A 59 96.655 0.874 10.799 1.00 0.00 C ATOM 639 O GLU A 59 97.822 1.251 10.915 1.00 0.00 O ATOM 640 CB GLU A 59 97.173 -1.115 12.212 1.00 0.00 C ATOM 641 CG GLU A 59 98.118 -0.518 13.243 1.00 0.00 C ATOM 642 CD GLU A 59 99.558 -0.491 12.772 1.00 0.00 C ATOM 643 OE1 GLU A 59 100.027 -1.519 12.238 1.00 0.00 O ATOM 644 OE2 GLU A 59 100.218 0.557 12.936 1.00 0.00 O ATOM 0 H GLU A 59 94.084 -0.825 11.697 1.00 0.00 H new ATOM 0 HA GLU A 59 95.675 0.382 12.631 1.00 0.00 H new ATOM 0 HB2 GLU A 59 96.716 -2.013 12.627 1.00 0.00 H new ATOM 0 HB3 GLU A 59 97.748 -1.424 11.339 1.00 0.00 H new ATOM 0 HG2 GLU A 59 97.798 0.497 13.478 1.00 0.00 H new ATOM 0 HG3 GLU A 59 98.053 -1.094 14.166 1.00 0.00 H new ATOM 651 N ASN A 60 95.847 1.329 9.853 1.00 0.00 N ATOM 652 CA ASN A 60 96.298 2.311 8.876 1.00 0.00 C ATOM 653 C ASN A 60 95.114 3.068 8.284 1.00 0.00 C ATOM 654 O ASN A 60 94.991 3.200 7.066 1.00 0.00 O ATOM 655 CB ASN A 60 97.087 1.620 7.761 1.00 0.00 C ATOM 656 CG ASN A 60 98.555 1.437 8.106 1.00 0.00 C ATOM 657 OD1 ASN A 60 99.392 2.277 7.773 1.00 0.00 O ATOM 658 ND2 ASN A 60 98.875 0.331 8.769 1.00 0.00 N ATOM 0 H ASN A 60 94.877 1.035 9.740 1.00 0.00 H new ATOM 0 HA ASN A 60 96.946 3.026 9.383 1.00 0.00 H new ATOM 0 HB2 ASN A 60 96.642 0.646 7.557 1.00 0.00 H new ATOM 0 HB3 ASN A 60 97.004 2.206 6.846 1.00 0.00 H new ATOM 0 HD21 ASN A 60 99.847 0.151 9.022 1.00 0.00 H new ATOM 0 HD22 ASN A 60 98.149 -0.338 9.025 1.00 0.00 H new ATOM 665 N VAL A 61 94.241 3.557 9.156 1.00 0.00 N ATOM 666 CA VAL A 61 93.057 4.293 8.729 1.00 0.00 C ATOM 667 C VAL A 61 93.415 5.556 7.951 1.00 0.00 C ATOM 668 O VAL A 61 94.505 6.106 8.102 1.00 0.00 O ATOM 669 CB VAL A 61 92.179 4.678 9.933 1.00 0.00 C ATOM 670 CG1 VAL A 61 91.654 3.435 10.631 1.00 0.00 C ATOM 671 CG2 VAL A 61 92.953 5.559 10.901 1.00 0.00 C ATOM 0 H VAL A 61 94.331 3.457 10.167 1.00 0.00 H new ATOM 0 HA VAL A 61 92.502 3.625 8.070 1.00 0.00 H new ATOM 0 HB VAL A 61 91.324 5.247 9.568 1.00 0.00 H new ATOM 0 HG11 VAL A 61 91.036 3.728 11.479 1.00 0.00 H new ATOM 0 HG12 VAL A 61 91.057 2.850 9.932 1.00 0.00 H new ATOM 0 HG13 VAL A 61 92.492 2.834 10.983 1.00 0.00 H new ATOM 0 HG21 VAL A 61 92.315 5.820 11.745 1.00 0.00 H new ATOM 0 HG22 VAL A 61 93.829 5.021 11.262 1.00 0.00 H new ATOM 0 HG23 VAL A 61 93.270 6.469 10.391 1.00 0.00 H new ATOM 681 N LEU A 62 92.474 6.006 7.121 1.00 0.00 N ATOM 682 CA LEU A 62 92.650 7.208 6.306 1.00 0.00 C ATOM 683 C LEU A 62 94.044 7.287 5.684 1.00 0.00 C ATOM 684 O LEU A 62 94.639 8.362 5.610 1.00 0.00 O ATOM 685 CB LEU A 62 92.363 8.468 7.138 1.00 0.00 C ATOM 686 CG LEU A 62 93.523 8.968 8.011 1.00 0.00 C ATOM 687 CD1 LEU A 62 94.082 10.277 7.464 1.00 0.00 C ATOM 688 CD2 LEU A 62 93.077 9.142 9.459 1.00 0.00 C ATOM 0 H LEU A 62 91.571 5.549 6.995 1.00 0.00 H new ATOM 0 HA LEU A 62 91.933 7.149 5.487 1.00 0.00 H new ATOM 0 HB2 LEU A 62 92.071 9.270 6.460 1.00 0.00 H new ATOM 0 HB3 LEU A 62 91.507 8.268 7.783 1.00 0.00 H new ATOM 0 HG LEU A 62 94.313 8.218 7.985 1.00 0.00 H new ATOM 0 HD11 LEU A 62 94.903 10.615 8.097 1.00 0.00 H new ATOM 0 HD12 LEU A 62 94.447 10.121 6.449 1.00 0.00 H new ATOM 0 HD13 LEU A 62 93.296 11.033 7.455 1.00 0.00 H new ATOM 0 HD21 LEU A 62 93.916 9.497 10.058 1.00 0.00 H new ATOM 0 HD22 LEU A 62 92.265 9.868 9.505 1.00 0.00 H new ATOM 0 HD23 LEU A 62 92.731 8.185 9.850 1.00 0.00 H new ATOM 700 N LYS A 63 94.554 6.150 5.224 1.00 0.00 N ATOM 701 CA LYS A 63 95.871 6.104 4.598 1.00 0.00 C ATOM 702 C LYS A 63 96.198 4.697 4.108 1.00 0.00 C ATOM 703 O LYS A 63 95.980 3.736 4.877 1.00 0.00 O ATOM 704 CB LYS A 63 96.947 6.579 5.578 1.00 0.00 C ATOM 705 CG LYS A 63 98.174 7.167 4.896 1.00 0.00 C ATOM 706 CD LYS A 63 97.814 8.380 4.052 1.00 0.00 C ATOM 707 CE LYS A 63 99.058 9.092 3.545 1.00 0.00 C ATOM 708 NZ LYS A 63 99.527 10.138 4.496 1.00 0.00 N ATOM 709 OXT LYS A 63 96.666 4.566 2.957 1.00 0.00 O ATOM 0 H LYS A 63 94.077 5.250 5.272 1.00 0.00 H new ATOM 0 HA LYS A 63 95.854 6.772 3.737 1.00 0.00 H new ATOM 0 HB2 LYS A 63 96.517 7.328 6.242 1.00 0.00 H new ATOM 0 HB3 LYS A 63 97.255 5.740 6.201 1.00 0.00 H new ATOM 0 HG2 LYS A 63 98.909 7.451 5.649 1.00 0.00 H new ATOM 0 HG3 LYS A 63 98.640 6.409 4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 63 97.201 8.068 3.206 1.00 0.00 H new ATOM 0 HD3 LYS A 63 97.213 9.071 4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 63 99.853 8.364 3.386 1.00 0.00 H new ATOM 0 HE3 LYS A 63 98.846 9.549 2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 100.377 10.599 4.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 98.778 10.847 4.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 99.754 9.699 5.411 1.00 0.00 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.633 1.962 -0.970 1.00 0.00 ZN