USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=9 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 40 SER OG : rot 180:sc= 0.781 USER MOD Set 1.2: A 42 SER OG : rot -94:sc= 0.898 USER MOD Set 2.1: A 28 THR OG1 : rot -40:sc= 0.325 USER MOD Set 2.2: A 37 HIS :FLIP no HD1:sc= -2.91! C(o=-4.4!,f=-2.6!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -100:sc= 0.0802 USER MOD Single : A 30 HIS : no HD1:sc= -17.3! C(o=-17!,f=-18!) USER MOD Single : A 32 THR OG1 : rot 0:sc= 0.838 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HE2:sc= -1.81! C(o=-6.7!,f=-1.8!) 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= -1.9 K(o=-1.9,f=-2.5!) USER MOD Single : A 60 ASN : amide:sc= 0.016 K(o=0.016,f=-1.2) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 95.446 -12.528 -5.452 1.00 0.00 N ATOM 2 CA ARG A 16 94.028 -12.311 -5.187 1.00 0.00 C ATOM 3 C ARG A 16 93.646 -12.833 -3.806 1.00 0.00 C ATOM 4 O ARG A 16 93.213 -13.977 -3.663 1.00 0.00 O ATOM 5 CB ARG A 16 93.179 -12.998 -6.259 1.00 0.00 C ATOM 6 CG ARG A 16 93.240 -12.317 -7.616 1.00 0.00 C ATOM 7 CD ARG A 16 94.210 -13.022 -8.552 1.00 0.00 C ATOM 8 NE ARG A 16 93.895 -12.772 -9.956 1.00 0.00 N ATOM 9 CZ ARG A 16 94.230 -11.659 -10.604 1.00 0.00 C ATOM 10 NH1 ARG A 16 94.889 -10.691 -9.979 1.00 0.00 N ATOM 11 NH2 ARG A 16 93.904 -11.513 -11.882 1.00 0.00 N ATOM 0 HA ARG A 16 93.838 -11.238 -5.214 1.00 0.00 H new ATOM 0 HB2 ARG A 16 93.510 -14.031 -6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 16 92.142 -13.029 -5.924 1.00 0.00 H new ATOM 0 HG2 ARG A 16 92.246 -12.305 -8.063 1.00 0.00 H new ATOM 0 HG3 ARG A 16 93.545 -11.278 -7.489 1.00 0.00 H new ATOM 0 HD2 ARG A 16 95.225 -12.685 -8.343 1.00 0.00 H new ATOM 0 HD3 ARG A 16 94.184 -14.095 -8.360 1.00 0.00 H new ATOM 0 HE ARG A 16 93.388 -13.493 -10.470 1.00 0.00 H new ATOM 0 HH11 ARG A 16 95.141 -10.798 -8.997 1.00 0.00 H new ATOM 0 HH12 ARG A 16 95.143 -9.840 -10.481 1.00 0.00 H new ATOM 0 HH21 ARG A 16 93.397 -12.254 -12.367 1.00 0.00 H new ATOM 0 HH22 ARG A 16 94.160 -10.660 -12.380 1.00 0.00 H new ATOM 25 N GLU A 17 93.810 -11.989 -2.793 1.00 0.00 N ATOM 26 CA GLU A 17 93.481 -12.367 -1.423 1.00 0.00 C ATOM 27 C GLU A 17 93.327 -11.130 -0.540 1.00 0.00 C ATOM 28 O GLU A 17 93.751 -11.121 0.616 1.00 0.00 O ATOM 29 CB GLU A 17 94.564 -13.293 -0.859 1.00 0.00 C ATOM 30 CG GLU A 17 94.060 -14.693 -0.545 1.00 0.00 C ATOM 31 CD GLU A 17 93.988 -14.967 0.946 1.00 0.00 C ATOM 32 OE1 GLU A 17 95.009 -15.402 1.520 1.00 0.00 O ATOM 33 OE2 GLU A 17 92.912 -14.747 1.538 1.00 0.00 O ATOM 0 H GLU A 17 94.168 -11.039 -2.894 1.00 0.00 H new ATOM 0 HA GLU A 17 92.530 -12.899 -1.431 1.00 0.00 H new ATOM 0 HB2 GLU A 17 95.382 -13.362 -1.576 1.00 0.00 H new ATOM 0 HB3 GLU A 17 94.973 -12.850 0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 17 93.071 -14.826 -0.983 1.00 0.00 H new ATOM 0 HG3 GLU A 17 94.717 -15.425 -1.014 1.00 0.00 H new ATOM 40 N SER A 18 92.714 -10.089 -1.094 1.00 0.00 N ATOM 41 CA SER A 18 92.501 -8.845 -0.360 1.00 0.00 C ATOM 42 C SER A 18 91.749 -7.833 -1.218 1.00 0.00 C ATOM 43 O SER A 18 91.826 -7.873 -2.447 1.00 0.00 O ATOM 44 CB SER A 18 93.840 -8.254 0.087 1.00 0.00 C ATOM 45 OG SER A 18 93.687 -7.469 1.256 1.00 0.00 O ATOM 0 H SER A 18 92.356 -10.081 -2.049 1.00 0.00 H new ATOM 0 HA SER A 18 91.900 -9.070 0.521 1.00 0.00 H new ATOM 0 HB2 SER A 18 94.551 -9.058 0.276 1.00 0.00 H new ATOM 0 HB3 SER A 18 94.256 -7.642 -0.713 1.00 0.00 H new ATOM 0 HG SER A 18 94.557 -7.105 1.522 1.00 0.00 H new ATOM 51 N LYS A 19 91.033 -6.919 -0.565 1.00 0.00 N ATOM 52 CA LYS A 19 90.276 -5.896 -1.277 1.00 0.00 C ATOM 53 C LYS A 19 89.774 -4.805 -0.338 1.00 0.00 C ATOM 54 O LYS A 19 89.440 -5.064 0.817 1.00 0.00 O ATOM 55 CB LYS A 19 89.102 -6.511 -2.035 1.00 0.00 C ATOM 56 CG LYS A 19 88.430 -7.670 -1.311 1.00 0.00 C ATOM 57 CD LYS A 19 88.030 -7.290 0.106 1.00 0.00 C ATOM 58 CE LYS A 19 87.065 -8.304 0.704 1.00 0.00 C ATOM 59 NZ LYS A 19 85.655 -7.825 0.657 1.00 0.00 N ATOM 0 H LYS A 19 90.962 -6.867 0.451 1.00 0.00 H new ATOM 0 HA LYS A 19 90.958 -5.438 -1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 19 88.360 -5.736 -2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 19 89.453 -6.859 -3.006 1.00 0.00 H new ATOM 0 HG2 LYS A 19 87.547 -7.984 -1.867 1.00 0.00 H new ATOM 0 HG3 LYS A 19 89.108 -8.523 -1.282 1.00 0.00 H new ATOM 0 HD2 LYS A 19 88.921 -7.221 0.731 1.00 0.00 H new ATOM 0 HD3 LYS A 19 87.567 -6.303 0.102 1.00 0.00 H new ATOM 0 HE2 LYS A 19 87.146 -9.246 0.162 1.00 0.00 H new ATOM 0 HE3 LYS A 19 87.345 -8.506 1.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 85.030 -8.544 1.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 85.571 -6.939 1.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 85.378 -7.657 -0.331 1.00 0.00 H new ATOM 73 N CYS A 20 89.729 -3.578 -0.851 1.00 0.00 N ATOM 74 CA CYS A 20 89.285 -2.424 -0.076 1.00 0.00 C ATOM 75 C CYS A 20 87.777 -2.179 -0.144 1.00 0.00 C ATOM 76 O CYS A 20 87.205 -1.657 0.809 1.00 0.00 O ATOM 77 CB CYS A 20 89.990 -1.163 -0.557 1.00 0.00 C ATOM 78 SG CYS A 20 89.489 0.325 0.364 1.00 0.00 S ATOM 0 H CYS A 20 89.998 -3.357 -1.810 1.00 0.00 H new ATOM 0 HA CYS A 20 89.539 -2.653 0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.068 -1.297 -0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 20 89.779 -1.017 -1.616 1.00 0.00 H new ATOM 83 N PRO A 21 87.110 -2.481 -1.277 1.00 0.00 N ATOM 84 CA PRO A 21 85.674 -2.238 -1.426 1.00 0.00 C ATOM 85 C PRO A 21 84.877 -2.530 -0.157 1.00 0.00 C ATOM 86 O PRO A 21 84.217 -3.562 -0.049 1.00 0.00 O ATOM 87 CB PRO A 21 85.293 -3.200 -2.544 1.00 0.00 C ATOM 88 CG PRO A 21 86.499 -3.237 -3.419 1.00 0.00 C ATOM 89 CD PRO A 21 87.692 -3.044 -2.513 1.00 0.00 C ATOM 0 HA PRO A 21 85.453 -1.192 -1.637 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.053 -4.189 -2.154 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.416 -2.851 -3.089 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.564 -4.187 -3.950 1.00 0.00 H new ATOM 0 HG3 PRO A 21 86.455 -2.452 -4.174 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.204 -3.987 -2.320 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.424 -2.368 -2.954 1.00 0.00 H new ATOM 97 N THR A 22 84.956 -1.615 0.805 1.00 0.00 N ATOM 98 CA THR A 22 84.254 -1.764 2.066 1.00 0.00 C ATOM 99 C THR A 22 82.822 -1.257 1.932 1.00 0.00 C ATOM 100 O THR A 22 82.472 -0.634 0.930 1.00 0.00 O ATOM 101 CB THR A 22 84.990 -0.994 3.166 1.00 0.00 C ATOM 102 OG1 THR A 22 85.922 -0.086 2.605 1.00 0.00 O ATOM 103 CG2 THR A 22 85.745 -1.890 4.125 1.00 0.00 C ATOM 0 H THR A 22 85.505 -0.758 0.729 1.00 0.00 H new ATOM 0 HA THR A 22 84.225 -2.820 2.335 1.00 0.00 H new ATOM 0 HB THR A 22 84.211 -0.471 3.720 1.00 0.00 H new ATOM 0 HG1 THR A 22 86.821 -0.473 2.646 1.00 0.00 H new ATOM 0 HG21 THR A 22 86.243 -1.279 4.878 1.00 0.00 H new ATOM 0 HG22 THR A 22 85.047 -2.571 4.613 1.00 0.00 H new ATOM 0 HG23 THR A 22 86.489 -2.466 3.575 1.00 0.00 H new ATOM 111 N PRO A 23 81.971 -1.503 2.942 1.00 0.00 N ATOM 112 CA PRO A 23 80.577 -1.055 2.917 1.00 0.00 C ATOM 113 C PRO A 23 80.456 0.438 2.623 1.00 0.00 C ATOM 114 O PRO A 23 79.393 0.916 2.230 1.00 0.00 O ATOM 115 CB PRO A 23 80.060 -1.371 4.329 1.00 0.00 C ATOM 116 CG PRO A 23 81.273 -1.683 5.142 1.00 0.00 C ATOM 117 CD PRO A 23 82.288 -2.227 4.180 1.00 0.00 C ATOM 0 HA PRO A 23 80.009 -1.549 2.129 1.00 0.00 H new ATOM 0 HB2 PRO A 23 79.516 -0.523 4.746 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.371 -2.215 4.314 1.00 0.00 H new ATOM 0 HG2 PRO A 23 81.648 -0.790 5.641 1.00 0.00 H new ATOM 0 HG3 PRO A 23 81.044 -2.411 5.920 1.00 0.00 H new ATOM 0 HD2 PRO A 23 83.308 -2.034 4.513 1.00 0.00 H new ATOM 0 HD3 PRO A 23 82.192 -3.306 4.055 1.00 0.00 H new ATOM 125 N GLY A 24 81.547 1.174 2.825 1.00 0.00 N ATOM 126 CA GLY A 24 81.528 2.603 2.582 1.00 0.00 C ATOM 127 C GLY A 24 82.326 3.020 1.356 1.00 0.00 C ATOM 128 O GLY A 24 81.815 3.745 0.503 1.00 0.00 O ATOM 0 H GLY A 24 82.440 0.805 3.152 1.00 0.00 H new ATOM 0 HA2 GLY A 24 80.495 2.930 2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 24 81.925 3.118 3.457 1.00 0.00 H new ATOM 132 N CYS A 25 83.583 2.573 1.260 1.00 0.00 N ATOM 133 CA CYS A 25 84.423 2.934 0.114 1.00 0.00 C ATOM 134 C CYS A 25 83.692 2.631 -1.197 1.00 0.00 C ATOM 135 O CYS A 25 82.796 1.788 -1.234 1.00 0.00 O ATOM 136 CB CYS A 25 85.780 2.196 0.134 1.00 0.00 C ATOM 137 SG CYS A 25 86.792 2.577 -1.347 1.00 0.00 S ATOM 0 H CYS A 25 84.035 1.971 1.949 1.00 0.00 H new ATOM 0 HA CYS A 25 84.622 4.003 0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.332 2.476 1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 25 85.607 1.121 0.188 1.00 0.00 H new ATOM 142 N ASP A 26 84.077 3.319 -2.271 1.00 0.00 N ATOM 143 CA ASP A 26 83.454 3.111 -3.570 1.00 0.00 C ATOM 144 C ASP A 26 84.308 2.188 -4.431 1.00 0.00 C ATOM 145 O ASP A 26 83.791 1.295 -5.101 1.00 0.00 O ATOM 146 CB ASP A 26 83.254 4.450 -4.282 1.00 0.00 C ATOM 147 CG ASP A 26 82.384 4.325 -5.516 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.152 4.193 -5.365 1.00 0.00 O ATOM 149 OD2 ASP A 26 82.938 4.359 -6.637 1.00 0.00 O ATOM 0 H ASP A 26 84.816 4.023 -2.264 1.00 0.00 H new ATOM 0 HA ASP A 26 82.482 2.643 -3.414 1.00 0.00 H new ATOM 0 HB2 ASP A 26 82.800 5.161 -3.592 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.225 4.856 -4.565 1.00 0.00 H new ATOM 154 N GLY A 27 85.615 2.413 -4.407 1.00 0.00 N ATOM 155 CA GLY A 27 86.518 1.594 -5.193 1.00 0.00 C ATOM 156 C GLY A 27 86.721 2.151 -6.578 1.00 0.00 C ATOM 157 O GLY A 27 86.522 1.463 -7.580 1.00 0.00 O ATOM 0 H GLY A 27 86.066 3.146 -3.859 1.00 0.00 H new ATOM 0 HA2 GLY A 27 87.480 1.525 -4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.121 0.581 -5.264 1.00 0.00 H new ATOM 161 N THR A 28 87.106 3.410 -6.619 1.00 0.00 N ATOM 162 CA THR A 28 87.341 4.106 -7.863 1.00 0.00 C ATOM 163 C THR A 28 88.300 5.284 -7.665 1.00 0.00 C ATOM 164 O THR A 28 88.114 6.103 -6.763 1.00 0.00 O ATOM 165 CB THR A 28 86.003 4.577 -8.438 1.00 0.00 C ATOM 166 OG1 THR A 28 85.688 3.871 -9.624 1.00 0.00 O ATOM 167 CG2 THR A 28 85.944 6.058 -8.755 1.00 0.00 C ATOM 0 H THR A 28 87.265 3.979 -5.787 1.00 0.00 H new ATOM 0 HA THR A 28 87.813 3.423 -8.569 1.00 0.00 H new ATOM 0 HB THR A 28 85.281 4.376 -7.647 1.00 0.00 H new ATOM 0 HG1 THR A 28 86.501 3.749 -10.158 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.962 6.305 -9.157 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.118 6.632 -7.845 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.710 6.303 -9.491 1.00 0.00 H new ATOM 175 N GLY A 29 89.309 5.373 -8.530 1.00 0.00 N ATOM 176 CA GLY A 29 90.268 6.462 -8.455 1.00 0.00 C ATOM 177 C GLY A 29 91.496 6.130 -7.623 1.00 0.00 C ATOM 178 O GLY A 29 92.206 7.033 -7.200 1.00 0.00 O ATOM 0 H GLY A 29 89.479 4.707 -9.284 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.583 6.729 -9.464 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.778 7.339 -8.032 1.00 0.00 H new ATOM 182 N HIS A 30 91.766 4.835 -7.439 1.00 0.00 N ATOM 183 CA HIS A 30 92.937 4.351 -6.685 1.00 0.00 C ATOM 184 C HIS A 30 93.488 5.396 -5.711 1.00 0.00 C ATOM 185 O HIS A 30 92.808 6.338 -5.351 1.00 0.00 O ATOM 186 CB HIS A 30 93.994 3.944 -7.696 1.00 0.00 C ATOM 187 CG HIS A 30 94.869 2.782 -7.325 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.196 2.953 -7.006 1.00 0.00 N ATOM 189 CD2 HIS A 30 94.586 1.457 -7.333 1.00 0.00 C ATOM 190 CE1 HIS A 30 96.685 1.736 -6.838 1.00 0.00 C ATOM 191 NE2 HIS A 30 95.746 0.799 -7.024 1.00 0.00 N ATOM 0 H HIS A 30 91.180 4.086 -7.808 1.00 0.00 H new ATOM 0 HA HIS A 30 92.638 3.504 -6.068 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.494 3.707 -8.635 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.634 4.806 -7.885 1.00 0.00 H new ATOM 0 HD2 HIS A 30 93.628 1.006 -7.543 1.00 0.00 H new ATOM 0 HE1 HIS A 30 97.713 1.524 -6.583 1.00 0.00 H new ATOM 0 HE2 HIS A 30 95.871 -0.211 -6.950 1.00 0.00 H new ATOM 199 N VAL A 31 94.717 5.210 -5.282 1.00 0.00 N ATOM 200 CA VAL A 31 95.351 6.147 -4.345 1.00 0.00 C ATOM 201 C VAL A 31 95.492 7.565 -4.909 1.00 0.00 C ATOM 202 O VAL A 31 95.405 8.532 -4.156 1.00 0.00 O ATOM 203 CB VAL A 31 96.738 5.647 -3.888 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.649 5.411 -5.085 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.372 6.625 -2.906 1.00 0.00 C ATOM 0 H VAL A 31 95.306 4.425 -5.559 1.00 0.00 H new ATOM 0 HA VAL A 31 94.677 6.191 -3.489 1.00 0.00 H new ATOM 0 HB VAL A 31 96.602 4.695 -3.374 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.621 5.059 -4.739 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.204 4.661 -5.739 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.776 6.343 -5.635 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.348 6.250 -2.599 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.491 7.597 -3.386 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.731 6.728 -2.030 1.00 0.00 H new ATOM 215 N THR A 32 95.714 7.705 -6.212 1.00 0.00 N ATOM 216 CA THR A 32 95.866 9.029 -6.801 1.00 0.00 C ATOM 217 C THR A 32 95.018 9.181 -8.059 1.00 0.00 C ATOM 218 O THR A 32 95.255 10.069 -8.874 1.00 0.00 O ATOM 219 CB THR A 32 97.338 9.294 -7.118 1.00 0.00 C ATOM 220 OG1 THR A 32 97.475 10.439 -7.940 1.00 0.00 O ATOM 221 CG2 THR A 32 98.016 8.136 -7.817 1.00 0.00 C ATOM 0 H THR A 32 95.792 6.930 -6.871 1.00 0.00 H new ATOM 0 HA THR A 32 95.517 9.763 -6.075 1.00 0.00 H new ATOM 0 HB THR A 32 97.821 9.444 -6.153 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.590 10.817 -8.125 1.00 0.00 H new ATOM 0 HG21 THR A 32 99.058 8.389 -8.013 1.00 0.00 H new ATOM 0 HG22 THR A 32 97.971 7.251 -7.182 1.00 0.00 H new ATOM 0 HG23 THR A 32 97.508 7.933 -8.760 1.00 0.00 H new ATOM 229 N GLY A 33 94.009 8.328 -8.201 1.00 0.00 N ATOM 230 CA GLY A 33 93.142 8.401 -9.354 1.00 0.00 C ATOM 231 C GLY A 33 93.891 8.182 -10.644 1.00 0.00 C ATOM 232 O GLY A 33 93.388 8.488 -11.724 1.00 0.00 O ATOM 0 H GLY A 33 93.779 7.589 -7.537 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.354 7.654 -9.262 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.655 9.376 -9.379 1.00 0.00 H new ATOM 236 N LEU A 34 95.090 7.631 -10.534 1.00 0.00 N ATOM 237 CA LEU A 34 95.905 7.361 -11.707 1.00 0.00 C ATOM 238 C LEU A 34 95.791 5.910 -12.092 1.00 0.00 C ATOM 239 O LEU A 34 96.460 5.439 -13.014 1.00 0.00 O ATOM 240 CB LEU A 34 97.356 7.715 -11.446 1.00 0.00 C ATOM 241 CG LEU A 34 97.538 9.146 -10.999 1.00 0.00 C ATOM 242 CD1 LEU A 34 98.902 9.346 -10.359 1.00 0.00 C ATOM 243 CD2 LEU A 34 97.348 10.102 -12.167 1.00 0.00 C ATOM 0 H LEU A 34 95.518 7.363 -9.648 1.00 0.00 H new ATOM 0 HA LEU A 34 95.541 7.979 -12.528 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.757 7.047 -10.683 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.935 7.546 -12.354 1.00 0.00 H new ATOM 0 HG LEU A 34 96.778 9.365 -10.249 1.00 0.00 H new ATOM 0 HD11 LEU A 34 99.008 10.385 -10.046 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.996 8.694 -9.491 1.00 0.00 H new ATOM 0 HD13 LEU A 34 99.682 9.103 -11.081 1.00 0.00 H new ATOM 0 HD21 LEU A 34 97.483 11.128 -11.823 1.00 0.00 H new ATOM 0 HD22 LEU A 34 98.081 9.879 -12.942 1.00 0.00 H new ATOM 0 HD23 LEU A 34 96.343 9.985 -12.573 1.00 0.00 H new ATOM 255 N TYR A 35 94.940 5.194 -11.373 1.00 0.00 N ATOM 256 CA TYR A 35 94.748 3.784 -11.643 1.00 0.00 C ATOM 257 C TYR A 35 93.292 3.519 -11.988 1.00 0.00 C ATOM 258 O TYR A 35 92.409 4.306 -11.633 1.00 0.00 O ATOM 259 CB TYR A 35 95.167 2.937 -10.439 1.00 0.00 C ATOM 260 CG TYR A 35 96.543 3.259 -9.888 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.894 4.559 -9.570 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.489 2.263 -9.684 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.142 4.864 -9.071 1.00 0.00 C ATOM 264 CE2 TYR A 35 98.740 2.559 -9.184 1.00 0.00 C ATOM 265 CZ TYR A 35 99.063 3.860 -8.882 1.00 0.00 C ATOM 266 OH TYR A 35 100.310 4.160 -8.384 1.00 0.00 O ATOM 0 H TYR A 35 94.378 5.564 -10.606 1.00 0.00 H new ATOM 0 HA TYR A 35 95.375 3.505 -12.490 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.432 3.069 -9.645 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.142 1.885 -10.725 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.175 5.351 -9.716 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.241 1.239 -9.921 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.395 5.886 -8.830 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.463 1.771 -9.030 1.00 0.00 H new ATOM 0 HH TYR A 35 100.839 3.338 -8.310 1.00 0.00 H new ATOM 276 N PRO A 36 92.999 2.414 -12.675 1.00 0.00 N ATOM 277 CA PRO A 36 91.631 2.071 -13.035 1.00 0.00 C ATOM 278 C PRO A 36 90.828 1.640 -11.811 1.00 0.00 C ATOM 279 O PRO A 36 90.125 0.629 -11.854 1.00 0.00 O ATOM 280 CB PRO A 36 91.784 0.899 -14.022 1.00 0.00 C ATOM 281 CG PRO A 36 93.248 0.809 -14.323 1.00 0.00 C ATOM 282 CD PRO A 36 93.957 1.408 -13.143 1.00 0.00 C ATOM 0 HA PRO A 36 91.094 2.917 -13.463 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.416 -0.030 -13.586 1.00 0.00 H new ATOM 0 HB3 PRO A 36 91.208 1.075 -14.930 1.00 0.00 H new ATOM 0 HG2 PRO A 36 93.551 -0.227 -14.474 1.00 0.00 H new ATOM 0 HG3 PRO A 36 93.491 1.349 -15.238 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.170 0.663 -12.376 1.00 0.00 H new ATOM 0 HD3 PRO A 36 94.910 1.856 -13.426 1.00 0.00 H new ATOM 290 N HIS A 37 90.972 2.393 -10.705 1.00 0.00 N ATOM 291 CA HIS A 37 90.301 2.092 -9.452 1.00 0.00 C ATOM 292 C HIS A 37 91.220 1.250 -8.603 1.00 0.00 C ATOM 293 O HIS A 37 92.360 0.988 -8.979 1.00 0.00 O ATOM 294 CB HIS A 37 88.959 1.365 -9.638 1.00 0.00 C ATOM 295 CG HIS A 37 88.125 1.889 -10.766 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.007 3.152 -11.233 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 87.324 1.058 -11.509 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 87.122 3.108 -12.279 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 86.739 1.828 -12.407 1.00 0.00 N flip ATOM 0 H HIS A 37 91.560 3.226 -10.667 1.00 0.00 H new ATOM 0 HA HIS A 37 90.072 3.041 -8.968 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.153 0.306 -9.807 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.387 1.441 -8.713 1.00 0.00 H new ATOM 0 HD2 HIS A 37 87.198 -0.007 -11.384 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.796 3.942 -12.883 1.00 0.00 H new ATOM 0 HE2 HIS A 37 86.079 1.493 -13.109 1.00 0.00 H new ATOM 307 N HIS A 38 90.717 0.824 -7.475 1.00 0.00 N ATOM 308 CA HIS A 38 91.489 -0.008 -6.564 1.00 0.00 C ATOM 309 C HIS A 38 90.607 -1.079 -5.948 1.00 0.00 C ATOM 310 O HIS A 38 89.453 -0.825 -5.601 1.00 0.00 O ATOM 311 CB HIS A 38 92.117 0.834 -5.462 1.00 0.00 C ATOM 312 CG HIS A 38 91.106 1.468 -4.576 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.577 2.708 -4.802 1.00 0.00 N ATOM 314 CD2 HIS A 38 90.506 0.987 -3.466 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.665 2.942 -3.838 1.00 0.00 C ATOM 316 NE2 HIS A 38 89.590 1.920 -2.993 1.00 0.00 N ATOM 0 H HIS A 38 89.772 1.036 -7.156 1.00 0.00 H new ATOM 0 HA HIS A 38 92.284 -0.485 -7.137 1.00 0.00 H new ATOM 0 HB2 HIS A 38 92.777 0.207 -4.863 1.00 0.00 H new ATOM 0 HB3 HIS A 38 92.737 1.610 -5.912 1.00 0.00 H new ATOM 0 HD1 HIS A 38 90.827 3.341 -5.562 1.00 0.00 H new ATOM 0 HD2 HIS A 38 90.707 0.026 -3.015 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.073 3.842 -3.762 1.00 0.00 H new ATOM 324 N ARG A 39 91.151 -2.276 -5.811 1.00 0.00 N ATOM 325 CA ARG A 39 90.406 -3.376 -5.234 1.00 0.00 C ATOM 326 C ARG A 39 91.231 -4.082 -4.170 1.00 0.00 C ATOM 327 O ARG A 39 91.115 -5.296 -3.996 1.00 0.00 O ATOM 328 CB ARG A 39 89.982 -4.365 -6.322 1.00 0.00 C ATOM 329 CG ARG A 39 88.554 -4.162 -6.800 1.00 0.00 C ATOM 330 CD ARG A 39 88.409 -4.475 -8.280 1.00 0.00 C ATOM 331 NE ARG A 39 87.014 -4.445 -8.710 1.00 0.00 N ATOM 332 CZ ARG A 39 86.569 -5.022 -9.821 1.00 0.00 C ATOM 333 NH1 ARG A 39 87.406 -5.676 -10.619 1.00 0.00 N ATOM 334 NH2 ARG A 39 85.284 -4.949 -10.138 1.00 0.00 N ATOM 0 H ARG A 39 92.104 -2.508 -6.091 1.00 0.00 H new ATOM 0 HA ARG A 39 89.510 -2.972 -4.763 1.00 0.00 H new ATOM 0 HB2 ARG A 39 90.658 -4.271 -7.172 1.00 0.00 H new ATOM 0 HB3 ARG A 39 90.089 -5.381 -5.941 1.00 0.00 H new ATOM 0 HG2 ARG A 39 87.883 -4.801 -6.225 1.00 0.00 H new ATOM 0 HG3 ARG A 39 88.251 -3.132 -6.614 1.00 0.00 H new ATOM 0 HD2 ARG A 39 88.983 -3.754 -8.861 1.00 0.00 H new ATOM 0 HD3 ARG A 39 88.831 -5.459 -8.486 1.00 0.00 H new ATOM 0 HE ARG A 39 86.341 -3.952 -8.123 1.00 0.00 H new ATOM 0 HH11 ARG A 39 88.396 -5.737 -10.380 1.00 0.00 H new ATOM 0 HH12 ARG A 39 87.059 -6.117 -11.471 1.00 0.00 H new ATOM 0 HH21 ARG A 39 84.636 -4.450 -9.529 1.00 0.00 H new ATOM 0 HH22 ARG A 39 84.943 -5.392 -10.991 1.00 0.00 H new ATOM 348 N SER A 40 92.070 -3.323 -3.459 1.00 0.00 N ATOM 349 CA SER A 40 92.905 -3.921 -2.423 1.00 0.00 C ATOM 350 C SER A 40 93.541 -2.903 -1.469 1.00 0.00 C ATOM 351 O SER A 40 94.429 -3.273 -0.701 1.00 0.00 O ATOM 352 CB SER A 40 93.998 -4.777 -3.059 1.00 0.00 C ATOM 353 OG SER A 40 94.735 -4.035 -4.016 1.00 0.00 O ATOM 0 H SER A 40 92.186 -2.317 -3.580 1.00 0.00 H new ATOM 0 HA SER A 40 92.237 -4.535 -1.819 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.670 -5.148 -2.285 1.00 0.00 H new ATOM 0 HB3 SER A 40 93.550 -5.649 -3.536 1.00 0.00 H new ATOM 0 HG SER A 40 95.430 -4.605 -4.407 1.00 0.00 H new ATOM 359 N LEU A 41 93.101 -1.639 -1.497 1.00 0.00 N ATOM 360 CA LEU A 41 93.658 -0.621 -0.603 1.00 0.00 C ATOM 361 C LEU A 41 94.969 -0.062 -1.137 1.00 0.00 C ATOM 362 O LEU A 41 95.267 1.114 -0.933 1.00 0.00 O ATOM 363 CB LEU A 41 93.874 -1.177 0.809 1.00 0.00 C ATOM 364 CG LEU A 41 92.755 -2.081 1.325 1.00 0.00 C ATOM 365 CD1 LEU A 41 93.330 -3.341 1.954 1.00 0.00 C ATOM 366 CD2 LEU A 41 91.890 -1.335 2.325 1.00 0.00 C ATOM 0 H LEU A 41 92.369 -1.301 -2.122 1.00 0.00 H new ATOM 0 HA LEU A 41 92.929 0.188 -0.556 1.00 0.00 H new ATOM 0 HB2 LEU A 41 94.809 -1.737 0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 41 93.992 -0.341 1.498 1.00 0.00 H new ATOM 0 HG LEU A 41 92.133 -2.374 0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 41 92.517 -3.971 2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 41 93.909 -3.887 1.210 1.00 0.00 H new ATOM 0 HD13 LEU A 41 93.976 -3.069 2.789 1.00 0.00 H new ATOM 0 HD21 LEU A 41 91.098 -1.993 2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 41 92.503 -1.013 3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 41 91.448 -0.463 1.844 1.00 0.00 H new ATOM 378 N SER A 42 95.746 -0.901 -1.831 1.00 0.00 N ATOM 379 CA SER A 42 97.021 -0.475 -2.404 1.00 0.00 C ATOM 380 C SER A 42 96.904 0.931 -2.981 1.00 0.00 C ATOM 381 O SER A 42 97.860 1.706 -2.971 1.00 0.00 O ATOM 382 CB SER A 42 97.468 -1.451 -3.493 1.00 0.00 C ATOM 383 OG SER A 42 96.387 -1.791 -4.342 1.00 0.00 O ATOM 0 H SER A 42 95.512 -1.878 -2.008 1.00 0.00 H new ATOM 0 HA SER A 42 97.768 -0.467 -1.610 1.00 0.00 H new ATOM 0 HB2 SER A 42 98.270 -1.004 -4.080 1.00 0.00 H new ATOM 0 HB3 SER A 42 97.873 -2.353 -3.034 1.00 0.00 H new ATOM 0 HG SER A 42 95.967 -2.616 -4.022 1.00 0.00 H new ATOM 389 N GLY A 43 95.709 1.253 -3.467 1.00 0.00 N ATOM 390 CA GLY A 43 95.454 2.553 -4.012 1.00 0.00 C ATOM 391 C GLY A 43 94.542 3.346 -3.112 1.00 0.00 C ATOM 392 O GLY A 43 94.988 3.993 -2.165 1.00 0.00 O ATOM 0 H GLY A 43 94.910 0.620 -3.488 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.395 3.087 -4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.002 2.455 -4.999 1.00 0.00 H new ATOM 396 N CYS A 44 93.254 3.256 -3.397 1.00 0.00 N ATOM 397 CA CYS A 44 92.230 3.953 -2.602 1.00 0.00 C ATOM 398 C CYS A 44 92.544 5.449 -2.488 1.00 0.00 C ATOM 399 O CYS A 44 93.487 5.831 -1.796 1.00 0.00 O ATOM 400 CB CYS A 44 92.132 3.340 -1.205 1.00 0.00 C ATOM 401 SG CYS A 44 90.536 3.625 -0.378 1.00 0.00 S ATOM 0 H CYS A 44 92.882 2.708 -4.173 1.00 0.00 H new ATOM 0 HA CYS A 44 91.275 3.837 -3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.304 2.266 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 44 92.929 3.749 -0.584 1.00 0.00 H new ATOM 406 N PRO A 45 91.762 6.320 -3.169 1.00 0.00 N ATOM 407 CA PRO A 45 91.982 7.771 -3.149 1.00 0.00 C ATOM 408 C PRO A 45 91.287 8.488 -2.003 1.00 0.00 C ATOM 409 O PRO A 45 91.002 9.679 -2.106 1.00 0.00 O ATOM 410 CB PRO A 45 91.356 8.222 -4.465 1.00 0.00 C ATOM 411 CG PRO A 45 90.246 7.252 -4.717 1.00 0.00 C ATOM 412 CD PRO A 45 90.612 5.959 -4.021 1.00 0.00 C ATOM 0 HA PRO A 45 93.040 8.001 -3.022 1.00 0.00 H new ATOM 0 HB2 PRO A 45 90.980 9.243 -4.394 1.00 0.00 H new ATOM 0 HB3 PRO A 45 92.085 8.207 -5.275 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.302 7.640 -4.335 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.114 7.089 -5.787 1.00 0.00 H new ATOM 0 HD2 PRO A 45 89.781 5.577 -3.428 1.00 0.00 H new ATOM 0 HD3 PRO A 45 90.876 5.182 -4.738 1.00 0.00 H new ATOM 420 N HIS A 46 90.984 7.777 -0.930 1.00 0.00 N ATOM 421 CA HIS A 46 90.291 8.389 0.185 1.00 0.00 C ATOM 422 C HIS A 46 91.205 8.519 1.417 1.00 0.00 C ATOM 423 O HIS A 46 91.955 9.492 1.514 1.00 0.00 O ATOM 424 CB HIS A 46 89.021 7.595 0.461 1.00 0.00 C ATOM 425 CG HIS A 46 88.344 7.101 -0.795 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.151 5.830 -1.225 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 87.796 7.966 -1.711 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.477 5.906 -2.413 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.287 7.204 -2.668 1.00 0.00 N flip ATOM 0 H HIS A 46 91.204 6.788 -0.810 1.00 0.00 H new ATOM 0 HA HIS A 46 90.008 9.411 -0.067 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.264 6.742 1.095 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.324 8.219 1.020 1.00 0.00 H new ATOM 0 HD1 HIS A 46 88.452 4.978 -0.752 1.00 0.00 H new ATOM 0 HD2 HIS A 46 87.783 9.045 -1.661 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.159 5.076 -3.027 1.00 0.00 H new ATOM 437 N LYS A 47 91.149 7.576 2.370 1.00 0.00 N ATOM 438 CA LYS A 47 91.987 7.660 3.559 1.00 0.00 C ATOM 439 C LYS A 47 91.468 8.731 4.500 1.00 0.00 C ATOM 440 O LYS A 47 92.113 9.762 4.700 1.00 0.00 O ATOM 441 CB LYS A 47 93.442 7.956 3.176 1.00 0.00 C ATOM 442 CG LYS A 47 94.436 7.024 3.843 1.00 0.00 C ATOM 443 CD LYS A 47 95.458 7.787 4.672 1.00 0.00 C ATOM 444 CE LYS A 47 96.603 8.299 3.812 1.00 0.00 C ATOM 445 NZ LYS A 47 97.344 9.407 4.477 1.00 0.00 N ATOM 0 H LYS A 47 90.538 6.760 2.335 1.00 0.00 H new ATOM 0 HA LYS A 47 91.951 6.697 4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.549 7.878 2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.680 8.985 3.446 1.00 0.00 H new ATOM 0 HG2 LYS A 47 93.902 6.320 4.482 1.00 0.00 H new ATOM 0 HG3 LYS A 47 94.951 6.437 3.082 1.00 0.00 H new ATOM 0 HD2 LYS A 47 94.971 8.626 5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 47 95.851 7.138 5.454 1.00 0.00 H new ATOM 0 HE2 LYS A 47 97.290 7.480 3.597 1.00 0.00 H new ATOM 0 HE3 LYS A 47 96.212 8.646 2.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 98.116 9.728 3.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 96.695 10.199 4.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 97.739 9.069 5.378 1.00 0.00 H new ATOM 459 N ASP A 48 90.300 8.490 5.085 1.00 0.00 N ATOM 460 CA ASP A 48 89.726 9.460 6.007 1.00 0.00 C ATOM 461 C ASP A 48 89.222 8.791 7.274 1.00 0.00 C ATOM 462 O ASP A 48 88.557 9.432 8.090 1.00 0.00 O ATOM 463 CB ASP A 48 88.594 10.245 5.347 1.00 0.00 C ATOM 464 CG ASP A 48 88.568 11.696 5.784 1.00 0.00 C ATOM 465 OD1 ASP A 48 89.423 12.474 5.311 1.00 0.00 O ATOM 466 OD2 ASP A 48 87.692 12.054 6.600 1.00 0.00 O ATOM 0 H ASP A 48 89.742 7.648 4.941 1.00 0.00 H new ATOM 0 HA ASP A 48 90.521 10.154 6.278 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.705 10.196 4.264 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.640 9.777 5.591 1.00 0.00 H new ATOM 471 N ARG A 49 89.534 7.507 7.453 1.00 0.00 N ATOM 472 CA ARG A 49 89.102 6.808 8.644 1.00 0.00 C ATOM 473 C ARG A 49 87.585 6.769 8.767 1.00 0.00 C ATOM 474 O ARG A 49 87.030 6.939 9.851 1.00 0.00 O ATOM 475 CB ARG A 49 89.719 7.460 9.884 1.00 0.00 C ATOM 476 CG ARG A 49 91.239 7.377 9.920 1.00 0.00 C ATOM 477 CD ARG A 49 91.886 8.684 9.487 1.00 0.00 C ATOM 478 NE ARG A 49 92.054 9.610 10.605 1.00 0.00 N ATOM 479 CZ ARG A 49 92.190 10.927 10.463 1.00 0.00 C ATOM 480 NH1 ARG A 49 92.186 11.478 9.255 1.00 0.00 N ATOM 481 NH2 ARG A 49 92.333 11.697 11.535 1.00 0.00 N ATOM 0 H ARG A 49 90.075 6.945 6.796 1.00 0.00 H new ATOM 0 HA ARG A 49 89.446 5.777 8.565 1.00 0.00 H new ATOM 0 HB2 ARG A 49 89.419 8.507 9.922 1.00 0.00 H new ATOM 0 HB3 ARG A 49 89.315 6.981 10.776 1.00 0.00 H new ATOM 0 HG2 ARG A 49 91.566 7.126 10.929 1.00 0.00 H new ATOM 0 HG3 ARG A 49 91.575 6.571 9.267 1.00 0.00 H new ATOM 0 HD2 ARG A 49 92.858 8.476 9.039 1.00 0.00 H new ATOM 0 HD3 ARG A 49 91.274 9.153 8.717 1.00 0.00 H new ATOM 0 HE ARG A 49 92.068 9.225 11.549 1.00 0.00 H new ATOM 0 HH11 ARG A 49 92.078 10.892 8.427 1.00 0.00 H new ATOM 0 HH12 ARG A 49 92.291 12.488 9.155 1.00 0.00 H new ATOM 0 HH21 ARG A 49 92.339 11.280 12.466 1.00 0.00 H new ATOM 0 HH22 ARG A 49 92.437 12.706 11.428 1.00 0.00 H new ATOM 495 N VAL A 50 86.930 6.513 7.647 1.00 0.00 N ATOM 496 CA VAL A 50 85.478 6.407 7.606 1.00 0.00 C ATOM 497 C VAL A 50 85.069 5.496 6.457 1.00 0.00 C ATOM 498 O VAL A 50 85.758 5.427 5.439 1.00 0.00 O ATOM 499 CB VAL A 50 84.770 7.778 7.472 1.00 0.00 C ATOM 500 CG1 VAL A 50 84.119 8.164 8.792 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.731 8.869 7.015 1.00 0.00 C ATOM 0 H VAL A 50 87.385 6.373 6.745 1.00 0.00 H new ATOM 0 HA VAL A 50 85.160 5.985 8.560 1.00 0.00 H new ATOM 0 HB VAL A 50 83.999 7.679 6.708 1.00 0.00 H new ATOM 0 HG11 VAL A 50 83.625 9.130 8.685 1.00 0.00 H new ATOM 0 HG12 VAL A 50 83.384 7.409 9.070 1.00 0.00 H new ATOM 0 HG13 VAL A 50 84.882 8.231 9.568 1.00 0.00 H new ATOM 0 HG21 VAL A 50 85.195 9.815 6.933 1.00 0.00 H new ATOM 0 HG22 VAL A 50 86.538 8.970 7.741 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.148 8.603 6.044 1.00 0.00 H new ATOM 511 N PRO A 51 83.950 4.765 6.597 1.00 0.00 N ATOM 512 CA PRO A 51 83.488 3.844 5.570 1.00 0.00 C ATOM 513 C PRO A 51 83.736 4.357 4.150 1.00 0.00 C ATOM 514 O PRO A 51 84.425 3.699 3.376 1.00 0.00 O ATOM 515 CB PRO A 51 81.999 3.674 5.871 1.00 0.00 C ATOM 516 CG PRO A 51 81.846 3.983 7.329 1.00 0.00 C ATOM 517 CD PRO A 51 83.063 4.768 7.773 1.00 0.00 C ATOM 0 HA PRO A 51 84.032 2.900 5.598 1.00 0.00 H new ATOM 0 HB2 PRO A 51 81.396 4.348 5.262 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.667 2.660 5.648 1.00 0.00 H new ATOM 0 HG2 PRO A 51 80.937 4.559 7.503 1.00 0.00 H new ATOM 0 HG3 PRO A 51 81.755 3.063 7.906 1.00 0.00 H new ATOM 0 HD2 PRO A 51 82.796 5.783 8.066 1.00 0.00 H new ATOM 0 HD3 PRO A 51 83.543 4.303 8.634 1.00 0.00 H new ATOM 525 N PRO A 52 83.204 5.539 3.772 1.00 0.00 N ATOM 526 CA PRO A 52 83.400 6.088 2.420 1.00 0.00 C ATOM 527 C PRO A 52 84.839 6.522 2.167 1.00 0.00 C ATOM 528 O PRO A 52 85.103 7.694 1.910 1.00 0.00 O ATOM 529 CB PRO A 52 82.454 7.302 2.375 1.00 0.00 C ATOM 530 CG PRO A 52 81.583 7.179 3.580 1.00 0.00 C ATOM 531 CD PRO A 52 82.395 6.443 4.603 1.00 0.00 C ATOM 0 HA PRO A 52 83.191 5.344 1.652 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.015 8.236 2.391 1.00 0.00 H new ATOM 0 HB3 PRO A 52 81.860 7.302 1.461 1.00 0.00 H new ATOM 0 HG2 PRO A 52 81.287 8.161 3.949 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.667 6.637 3.346 1.00 0.00 H new ATOM 0 HD2 PRO A 52 83.016 7.118 5.192 1.00 0.00 H new ATOM 0 HD3 PRO A 52 81.765 5.896 5.305 1.00 0.00 H new ATOM 539 N GLU A 53 85.763 5.568 2.228 1.00 0.00 N ATOM 540 CA GLU A 53 87.168 5.842 2.012 1.00 0.00 C ATOM 541 C GLU A 53 87.941 4.546 1.814 1.00 0.00 C ATOM 542 O GLU A 53 87.908 3.949 0.746 1.00 0.00 O ATOM 543 CB GLU A 53 87.739 6.634 3.196 1.00 0.00 C ATOM 544 CG GLU A 53 87.421 8.122 3.153 1.00 0.00 C ATOM 545 CD GLU A 53 86.284 8.518 4.075 1.00 0.00 C ATOM 546 OE1 GLU A 53 85.604 7.616 4.601 1.00 0.00 O ATOM 547 OE2 GLU A 53 86.059 9.735 4.250 1.00 0.00 O ATOM 0 H GLU A 53 85.554 4.590 2.428 1.00 0.00 H new ATOM 0 HA GLU A 53 87.272 6.442 1.108 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.348 6.215 4.123 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.821 6.504 3.219 1.00 0.00 H new ATOM 0 HG2 GLU A 53 88.314 8.685 3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.166 8.403 2.131 1.00 0.00 H new ATOM 554 N ILE A 54 88.642 4.122 2.843 1.00 0.00 N ATOM 555 CA ILE A 54 89.418 2.892 2.783 1.00 0.00 C ATOM 556 C ILE A 54 88.866 1.906 3.797 1.00 0.00 C ATOM 557 O ILE A 54 88.887 0.694 3.582 1.00 0.00 O ATOM 558 CB ILE A 54 90.922 3.122 3.060 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.317 4.574 2.746 1.00 0.00 C ATOM 560 CG2 ILE A 54 91.762 2.139 2.251 1.00 0.00 C ATOM 561 CD1 ILE A 54 92.810 4.808 2.678 1.00 0.00 C ATOM 0 H ILE A 54 88.694 4.610 3.737 1.00 0.00 H new ATOM 0 HA ILE A 54 89.332 2.499 1.770 1.00 0.00 H new ATOM 0 HB ILE A 54 91.113 2.947 4.119 1.00 0.00 H new ATOM 0 HG12 ILE A 54 90.871 4.862 1.794 1.00 0.00 H new ATOM 0 HG13 ILE A 54 90.892 5.227 3.508 1.00 0.00 H new ATOM 0 HG21 ILE A 54 92.819 2.311 2.454 1.00 0.00 H new ATOM 0 HG22 ILE A 54 91.499 1.119 2.532 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.569 2.284 1.188 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.004 5.857 2.452 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.262 4.553 3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.241 4.183 1.896 1.00 0.00 H new ATOM 573 N LEU A 55 88.354 2.462 4.902 1.00 0.00 N ATOM 574 CA LEU A 55 87.762 1.684 5.994 1.00 0.00 C ATOM 575 C LEU A 55 88.411 0.314 6.153 1.00 0.00 C ATOM 576 O LEU A 55 87.757 -0.651 6.552 1.00 0.00 O ATOM 577 CB LEU A 55 86.258 1.523 5.765 1.00 0.00 C ATOM 578 CG LEU A 55 85.461 1.010 6.967 1.00 0.00 C ATOM 579 CD1 LEU A 55 85.173 2.139 7.941 1.00 0.00 C ATOM 580 CD2 LEU A 55 84.165 0.360 6.505 1.00 0.00 C ATOM 0 H LEU A 55 88.339 3.469 5.063 1.00 0.00 H new ATOM 0 HA LEU A 55 87.941 2.236 6.916 1.00 0.00 H new ATOM 0 HB2 LEU A 55 85.848 2.487 5.464 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.106 0.838 4.931 1.00 0.00 H new ATOM 0 HG LEU A 55 86.061 0.260 7.482 1.00 0.00 H new ATOM 0 HD11 LEU A 55 84.606 1.753 8.788 1.00 0.00 H new ATOM 0 HD12 LEU A 55 86.113 2.562 8.296 1.00 0.00 H new ATOM 0 HD13 LEU A 55 84.593 2.914 7.439 1.00 0.00 H new ATOM 0 HD21 LEU A 55 83.609 0.000 7.371 1.00 0.00 H new ATOM 0 HD22 LEU A 55 83.563 1.092 5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 55 84.393 -0.478 5.846 1.00 0.00 H new ATOM 592 N ALA A 56 89.700 0.233 5.849 1.00 0.00 N ATOM 593 CA ALA A 56 90.425 -1.028 5.971 1.00 0.00 C ATOM 594 C ALA A 56 91.831 -0.944 5.390 1.00 0.00 C ATOM 595 O ALA A 56 92.366 -1.945 4.912 1.00 0.00 O ATOM 596 CB ALA A 56 89.646 -2.156 5.304 1.00 0.00 C ATOM 0 H ALA A 56 90.262 1.017 5.519 1.00 0.00 H new ATOM 0 HA ALA A 56 90.525 -1.239 7.036 1.00 0.00 H new ATOM 0 HB1 ALA A 56 90.200 -3.089 5.404 1.00 0.00 H new ATOM 0 HB2 ALA A 56 88.672 -2.259 5.783 1.00 0.00 H new ATOM 0 HB3 ALA A 56 89.508 -1.927 4.247 1.00 0.00 H new ATOM 602 N MET A 57 92.431 0.241 5.426 1.00 0.00 N ATOM 603 CA MET A 57 93.781 0.411 4.895 1.00 0.00 C ATOM 604 C MET A 57 94.818 -0.025 5.921 1.00 0.00 C ATOM 605 O MET A 57 94.812 0.444 7.060 1.00 0.00 O ATOM 606 CB MET A 57 94.024 1.861 4.475 1.00 0.00 C ATOM 607 CG MET A 57 94.683 1.987 3.109 1.00 0.00 C ATOM 608 SD MET A 57 96.398 1.433 3.114 1.00 0.00 S ATOM 609 CE MET A 57 97.148 2.643 2.028 1.00 0.00 C ATOM 0 H MET A 57 92.012 1.088 5.811 1.00 0.00 H new ATOM 0 HA MET A 57 93.879 -0.221 4.012 1.00 0.00 H new ATOM 0 HB2 MET A 57 93.073 2.393 4.463 1.00 0.00 H new ATOM 0 HB3 MET A 57 94.652 2.348 5.221 1.00 0.00 H new ATOM 0 HG2 MET A 57 94.118 1.403 2.382 1.00 0.00 H new ATOM 0 HG3 MET A 57 94.642 3.027 2.784 1.00 0.00 H new ATOM 0 HE1 MET A 57 98.213 2.433 1.930 1.00 0.00 H new ATOM 0 HE2 MET A 57 96.677 2.593 1.046 1.00 0.00 H new ATOM 0 HE3 MET A 57 97.011 3.641 2.445 1.00 0.00 H new ATOM 619 N HIS A 58 95.695 -0.941 5.521 1.00 0.00 N ATOM 620 CA HIS A 58 96.726 -1.449 6.418 1.00 0.00 C ATOM 621 C HIS A 58 96.084 -2.043 7.671 1.00 0.00 C ATOM 622 O HIS A 58 94.883 -2.316 7.687 1.00 0.00 O ATOM 623 CB HIS A 58 97.697 -0.326 6.797 1.00 0.00 C ATOM 624 CG HIS A 58 98.504 0.182 5.643 1.00 0.00 C ATOM 625 ND1 HIS A 58 98.479 -0.444 4.420 1.00 0.00 N ATOM 626 CD2 HIS A 58 99.340 1.247 5.578 1.00 0.00 C ATOM 627 CE1 HIS A 58 99.293 0.248 3.642 1.00 0.00 C ATOM 628 NE2 HIS A 58 99.838 1.282 4.301 1.00 0.00 N ATOM 0 H HIS A 58 95.712 -1.345 4.585 1.00 0.00 H new ATOM 0 HA HIS A 58 97.285 -2.233 5.906 1.00 0.00 H new ATOM 0 HB2 HIS A 58 97.133 0.501 7.227 1.00 0.00 H new ATOM 0 HB3 HIS A 58 98.373 -0.688 7.572 1.00 0.00 H new ATOM 0 HD2 HIS A 58 99.570 1.935 6.378 1.00 0.00 H new ATOM 0 HE1 HIS A 58 99.494 0.011 2.608 1.00 0.00 H new ATOM 0 HE2 HIS A 58 100.497 1.964 3.924 1.00 0.00 H new ATOM 636 N GLU A 59 96.879 -2.240 8.717 1.00 0.00 N ATOM 637 CA GLU A 59 96.372 -2.797 9.964 1.00 0.00 C ATOM 638 C GLU A 59 95.968 -1.685 10.930 1.00 0.00 C ATOM 639 O GLU A 59 96.253 -1.755 12.125 1.00 0.00 O ATOM 640 CB GLU A 59 97.425 -3.698 10.614 1.00 0.00 C ATOM 641 CG GLU A 59 97.711 -4.964 9.823 1.00 0.00 C ATOM 642 CD GLU A 59 96.661 -6.037 10.037 1.00 0.00 C ATOM 643 OE1 GLU A 59 95.567 -5.924 9.444 1.00 0.00 O ATOM 644 OE2 GLU A 59 96.932 -6.990 10.797 1.00 0.00 O ATOM 0 H GLU A 59 97.875 -2.022 8.726 1.00 0.00 H new ATOM 0 HA GLU A 59 95.489 -3.394 9.734 1.00 0.00 H new ATOM 0 HB2 GLU A 59 98.351 -3.135 10.731 1.00 0.00 H new ATOM 0 HB3 GLU A 59 97.090 -3.972 11.614 1.00 0.00 H new ATOM 0 HG2 GLU A 59 97.765 -4.720 8.762 1.00 0.00 H new ATOM 0 HG3 GLU A 59 98.687 -5.354 10.110 1.00 0.00 H new ATOM 651 N ASN A 60 95.307 -0.658 10.404 1.00 0.00 N ATOM 652 CA ASN A 60 94.872 0.467 11.220 1.00 0.00 C ATOM 653 C ASN A 60 93.619 1.124 10.639 1.00 0.00 C ATOM 654 O ASN A 60 93.568 2.342 10.468 1.00 0.00 O ATOM 655 CB ASN A 60 95.999 1.497 11.344 1.00 0.00 C ATOM 656 CG ASN A 60 96.223 1.934 12.778 1.00 0.00 C ATOM 657 OD1 ASN A 60 96.194 3.125 13.086 1.00 0.00 O ATOM 658 ND2 ASN A 60 96.449 0.970 13.663 1.00 0.00 N ATOM 0 H ASN A 60 95.062 -0.583 9.417 1.00 0.00 H new ATOM 0 HA ASN A 60 94.624 0.087 12.211 1.00 0.00 H new ATOM 0 HB2 ASN A 60 96.921 1.073 10.947 1.00 0.00 H new ATOM 0 HB3 ASN A 60 95.761 2.368 10.734 1.00 0.00 H new ATOM 0 HD21 ASN A 60 96.607 1.204 14.643 1.00 0.00 H new ATOM 0 HD22 ASN A 60 96.464 -0.005 13.363 1.00 0.00 H new ATOM 665 N VAL A 61 92.603 0.309 10.352 1.00 0.00 N ATOM 666 CA VAL A 61 91.341 0.809 9.804 1.00 0.00 C ATOM 667 C VAL A 61 90.907 2.084 10.524 1.00 0.00 C ATOM 668 O VAL A 61 90.942 2.139 11.755 1.00 0.00 O ATOM 669 CB VAL A 61 90.225 -0.256 9.929 1.00 0.00 C ATOM 670 CG1 VAL A 61 90.696 -1.587 9.365 1.00 0.00 C ATOM 671 CG2 VAL A 61 89.788 -0.421 11.380 1.00 0.00 C ATOM 0 H VAL A 61 92.629 -0.701 10.490 1.00 0.00 H new ATOM 0 HA VAL A 61 91.504 1.031 8.749 1.00 0.00 H new ATOM 0 HB VAL A 61 89.366 0.085 9.352 1.00 0.00 H new ATOM 0 HG11 VAL A 61 89.900 -2.325 9.461 1.00 0.00 H new ATOM 0 HG12 VAL A 61 90.954 -1.466 8.313 1.00 0.00 H new ATOM 0 HG13 VAL A 61 91.573 -1.926 9.917 1.00 0.00 H new ATOM 0 HG21 VAL A 61 89.003 -1.175 11.440 1.00 0.00 H new ATOM 0 HG22 VAL A 61 90.640 -0.735 11.983 1.00 0.00 H new ATOM 0 HG23 VAL A 61 89.408 0.529 11.756 1.00 0.00 H new ATOM 681 N LEU A 62 90.517 3.119 9.769 1.00 0.00 N ATOM 682 CA LEU A 62 90.105 4.374 10.380 1.00 0.00 C ATOM 683 C LEU A 62 91.071 4.787 11.492 1.00 0.00 C ATOM 684 O LEU A 62 90.662 5.364 12.501 1.00 0.00 O ATOM 685 CB LEU A 62 88.684 4.265 10.944 1.00 0.00 C ATOM 686 CG LEU A 62 87.638 3.674 9.993 1.00 0.00 C ATOM 687 CD1 LEU A 62 87.699 2.154 10.005 1.00 0.00 C ATOM 688 CD2 LEU A 62 86.243 4.155 10.375 1.00 0.00 C ATOM 0 H LEU A 62 90.481 3.107 8.750 1.00 0.00 H new ATOM 0 HA LEU A 62 90.119 5.138 9.603 1.00 0.00 H new ATOM 0 HB2 LEU A 62 88.716 3.653 11.846 1.00 0.00 H new ATOM 0 HB3 LEU A 62 88.355 5.259 11.245 1.00 0.00 H new ATOM 0 HG LEU A 62 87.859 4.017 8.982 1.00 0.00 H new ATOM 0 HD11 LEU A 62 86.948 1.754 9.323 1.00 0.00 H new ATOM 0 HD12 LEU A 62 88.689 1.827 9.687 1.00 0.00 H new ATOM 0 HD13 LEU A 62 87.504 1.790 11.014 1.00 0.00 H new ATOM 0 HD21 LEU A 62 85.510 3.727 9.691 1.00 0.00 H new ATOM 0 HD22 LEU A 62 86.016 3.840 11.393 1.00 0.00 H new ATOM 0 HD23 LEU A 62 86.204 5.243 10.315 1.00 0.00 H new ATOM 700 N LYS A 63 92.352 4.475 11.302 1.00 0.00 N ATOM 701 CA LYS A 63 93.378 4.805 12.287 1.00 0.00 C ATOM 702 C LYS A 63 92.981 4.322 13.678 1.00 0.00 C ATOM 703 O LYS A 63 93.382 3.198 14.050 1.00 0.00 O ATOM 704 CB LYS A 63 93.624 6.313 12.306 1.00 0.00 C ATOM 705 CG LYS A 63 95.015 6.696 12.792 1.00 0.00 C ATOM 706 CD LYS A 63 95.764 7.524 11.758 1.00 0.00 C ATOM 707 CE LYS A 63 96.401 8.754 12.386 1.00 0.00 C ATOM 708 NZ LYS A 63 96.782 9.768 11.363 1.00 0.00 N ATOM 709 OXT LYS A 63 92.272 5.069 14.383 1.00 0.00 O ATOM 0 H LYS A 63 92.703 3.994 10.474 1.00 0.00 H new ATOM 0 HA LYS A 63 94.298 4.296 12.000 1.00 0.00 H new ATOM 0 HB2 LYS A 63 93.477 6.710 11.301 1.00 0.00 H new ATOM 0 HB3 LYS A 63 92.881 6.786 12.948 1.00 0.00 H new ATOM 0 HG2 LYS A 63 94.933 7.261 13.721 1.00 0.00 H new ATOM 0 HG3 LYS A 63 95.583 5.793 13.017 1.00 0.00 H new ATOM 0 HD2 LYS A 63 96.535 6.912 11.289 1.00 0.00 H new ATOM 0 HD3 LYS A 63 95.077 7.831 10.969 1.00 0.00 H new ATOM 0 HE2 LYS A 63 95.705 9.200 13.097 1.00 0.00 H new ATOM 0 HE3 LYS A 63 97.286 8.457 12.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 97.212 10.590 11.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 97.465 9.351 10.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 95.934 10.071 10.842 1.00 0.00 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.005 2.048 -1.071 1.00 0.00 ZN