USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 438 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 THR OG1 : rot 116:sc= 1.69 USER MOD Set 1.2: A 43 SER OG : rot 88:sc= 1.08 USER MOD Set 2.1: A 15 THR OG1 : rot 124:sc= 1.78 USER MOD Set 2.2: A 17 SER OG : rot 135:sc= 1.56 USER MOD Set 2.3: A 21 GLN :FLIP amide:sc= 0.412 F(o=3,f=3.8) USER MOD Single : A 1 THR N :NH3+ 177:sc= -0.0337 (180deg=-0.0521) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0749 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.538 K(o=-0.54,f=-1.9!) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00548 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.343 K(o=-0.34,f=-1.3) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 170:sc=-0.00348 (180deg=-0.0988) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0456 USER MOD Single : A 47 GLN : amide:sc= -0.123 X(o=-0.12,f=-0.32) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 105:sc= 1.2 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot 180:sc= 0.117 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.527 26.641 4.983 1.00 0.00 N ATOM 2 CA THR A 1 1.302 25.931 4.573 1.00 0.00 C ATOM 3 C THR A 1 1.637 24.750 3.659 1.00 0.00 C ATOM 4 O THR A 1 2.331 24.927 2.661 1.00 0.00 O ATOM 5 CB THR A 1 0.251 26.877 3.972 1.00 0.00 C ATOM 6 OG1 THR A 1 -0.855 26.141 3.493 1.00 0.00 O ATOM 7 CG2 THR A 1 0.816 27.736 2.842 1.00 0.00 C ATOM 0 H1 THR A 1 2.272 27.468 5.560 1.00 0.00 H new ATOM 0 H2 THR A 1 3.129 26.002 5.540 1.00 0.00 H new ATOM 0 H3 THR A 1 3.045 26.956 4.138 1.00 0.00 H new ATOM 0 HA THR A 1 0.840 25.519 5.470 1.00 0.00 H new ATOM 0 HB THR A 1 -0.064 27.546 4.773 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.518 26.756 3.114 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.033 28.386 2.453 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.636 28.344 3.223 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.183 27.091 2.043 1.00 0.00 H new ATOM 17 N LYS A 2 1.166 23.549 4.019 1.00 0.00 N ATOM 18 CA LYS A 2 1.350 22.328 3.248 1.00 0.00 C ATOM 19 C LYS A 2 0.411 21.262 3.814 1.00 0.00 C ATOM 20 O LYS A 2 0.544 20.885 4.978 1.00 0.00 O ATOM 21 CB LYS A 2 2.817 21.865 3.307 1.00 0.00 C ATOM 22 CG LYS A 2 3.044 20.631 2.422 1.00 0.00 C ATOM 23 CD LYS A 2 4.532 20.298 2.246 1.00 0.00 C ATOM 24 CE LYS A 2 5.211 19.906 3.563 1.00 0.00 C ATOM 25 NZ LYS A 2 6.619 19.525 3.350 1.00 0.00 N ATOM 0 H LYS A 2 0.634 23.404 4.877 1.00 0.00 H new ATOM 0 HA LYS A 2 1.112 22.506 2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.470 22.675 2.982 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.087 21.632 4.337 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.533 19.774 2.861 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.595 20.802 1.444 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.635 19.481 1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.045 21.160 1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.160 20.740 4.263 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.673 19.075 4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.050 19.265 4.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.665 18.713 2.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.137 20.327 2.938 1.00 0.00 H new ATOM 39 N SER A 3 -0.534 20.785 2.996 1.00 0.00 N ATOM 40 CA SER A 3 -1.486 19.747 3.364 1.00 0.00 C ATOM 41 C SER A 3 -1.849 18.961 2.106 1.00 0.00 C ATOM 42 O SER A 3 -2.269 19.552 1.113 1.00 0.00 O ATOM 43 CB SER A 3 -2.737 20.369 3.993 1.00 0.00 C ATOM 44 OG SER A 3 -2.401 21.085 5.164 1.00 0.00 O ATOM 0 H SER A 3 -0.656 21.121 2.041 1.00 0.00 H new ATOM 0 HA SER A 3 -1.043 19.078 4.102 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.217 21.036 3.277 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.457 19.587 4.233 1.00 0.00 H new ATOM 0 HG SER A 3 -3.211 21.477 5.552 1.00 0.00 H new ATOM 50 N THR A 4 -1.669 17.635 2.145 1.00 0.00 N ATOM 51 CA THR A 4 -1.900 16.742 1.019 1.00 0.00 C ATOM 52 C THR A 4 -1.977 15.296 1.528 1.00 0.00 C ATOM 53 O THR A 4 -1.844 15.048 2.727 1.00 0.00 O ATOM 54 CB THR A 4 -0.805 16.951 -0.046 1.00 0.00 C ATOM 55 OG1 THR A 4 -1.086 16.193 -1.206 1.00 0.00 O ATOM 56 CG2 THR A 4 0.595 16.604 0.474 1.00 0.00 C ATOM 0 H THR A 4 -1.351 17.149 2.983 1.00 0.00 H new ATOM 0 HA THR A 4 -2.852 16.966 0.537 1.00 0.00 H new ATOM 0 HB THR A 4 -0.810 18.012 -0.294 1.00 0.00 H new ATOM 0 HG1 THR A 4 -0.381 16.340 -1.871 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.328 16.769 -0.316 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.833 17.238 1.328 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.621 15.558 0.780 1.00 0.00 H new ATOM 64 N THR A 5 -2.190 14.346 0.612 1.00 0.00 N ATOM 65 CA THR A 5 -2.240 12.917 0.891 1.00 0.00 C ATOM 66 C THR A 5 -1.761 12.160 -0.354 1.00 0.00 C ATOM 67 O THR A 5 -2.522 11.467 -1.027 1.00 0.00 O ATOM 68 CB THR A 5 -3.634 12.515 1.411 1.00 0.00 C ATOM 69 OG1 THR A 5 -3.697 11.119 1.625 1.00 0.00 O ATOM 70 CG2 THR A 5 -4.798 12.952 0.510 1.00 0.00 C ATOM 0 H THR A 5 -2.336 14.563 -0.374 1.00 0.00 H new ATOM 0 HA THR A 5 -1.563 12.642 1.699 1.00 0.00 H new ATOM 0 HB THR A 5 -3.758 13.053 2.351 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.587 10.879 1.957 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.741 12.628 0.951 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.796 14.038 0.414 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.685 12.500 -0.476 1.00 0.00 H new ATOM 78 N THR A 6 -0.468 12.319 -0.658 1.00 0.00 N ATOM 79 CA THR A 6 0.189 11.727 -1.813 1.00 0.00 C ATOM 80 C THR A 6 0.358 10.214 -1.649 1.00 0.00 C ATOM 81 O THR A 6 -0.040 9.633 -0.638 1.00 0.00 O ATOM 82 CB THR A 6 1.542 12.423 -2.027 1.00 0.00 C ATOM 83 OG1 THR A 6 2.398 12.207 -0.924 1.00 0.00 O ATOM 84 CG2 THR A 6 1.380 13.930 -2.263 1.00 0.00 C ATOM 0 H THR A 6 0.163 12.881 -0.086 1.00 0.00 H new ATOM 0 HA THR A 6 -0.435 11.875 -2.694 1.00 0.00 H new ATOM 0 HB THR A 6 1.986 11.984 -2.921 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.254 12.657 -1.081 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.361 14.383 -2.410 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.768 14.096 -3.149 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.896 14.384 -1.398 1.00 0.00 H new ATOM 92 N ALA A 7 0.965 9.583 -2.661 1.00 0.00 N ATOM 93 CA ALA A 7 1.359 8.184 -2.626 1.00 0.00 C ATOM 94 C ALA A 7 2.194 7.895 -1.381 1.00 0.00 C ATOM 95 O ALA A 7 3.253 8.488 -1.187 1.00 0.00 O ATOM 96 CB ALA A 7 2.141 7.828 -3.888 1.00 0.00 C ATOM 0 H ALA A 7 1.197 10.046 -3.540 1.00 0.00 H new ATOM 0 HA ALA A 7 0.460 7.568 -2.586 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.431 6.778 -3.852 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.516 8.002 -4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.034 8.450 -3.950 1.00 0.00 H new ATOM 102 N CYS A 8 1.684 6.995 -0.537 1.00 0.00 N ATOM 103 CA CYS A 8 2.261 6.653 0.750 1.00 0.00 C ATOM 104 C CYS A 8 2.020 5.181 1.045 1.00 0.00 C ATOM 105 O CYS A 8 1.381 4.466 0.274 1.00 0.00 O ATOM 106 CB CYS A 8 1.622 7.498 1.852 1.00 0.00 C ATOM 107 SG CYS A 8 -0.098 7.042 2.203 1.00 0.00 S ATOM 0 H CYS A 8 0.833 6.473 -0.743 1.00 0.00 H new ATOM 0 HA CYS A 8 3.332 6.851 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.210 7.397 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.660 8.548 1.563 1.00 0.00 H new ATOM 112 N CYS A 9 2.516 4.776 2.210 1.00 0.00 N ATOM 113 CA CYS A 9 2.336 3.466 2.809 1.00 0.00 C ATOM 114 C CYS A 9 2.881 3.542 4.233 1.00 0.00 C ATOM 115 O CYS A 9 3.702 4.409 4.514 1.00 0.00 O ATOM 116 CB CYS A 9 3.080 2.418 1.981 1.00 0.00 C ATOM 117 SG CYS A 9 2.794 0.707 2.480 1.00 0.00 S ATOM 0 H CYS A 9 3.086 5.391 2.791 1.00 0.00 H new ATOM 0 HA CYS A 9 1.285 3.176 2.832 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.790 2.529 0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.149 2.623 2.038 1.00 0.00 H new ATOM 122 N ASP A 10 2.433 2.661 5.135 1.00 0.00 N ATOM 123 CA ASP A 10 2.818 2.686 6.539 1.00 0.00 C ATOM 124 C ASP A 10 3.805 1.553 6.819 1.00 0.00 C ATOM 125 O ASP A 10 4.962 1.824 7.132 1.00 0.00 O ATOM 126 CB ASP A 10 1.557 2.591 7.401 1.00 0.00 C ATOM 127 CG ASP A 10 0.780 3.904 7.389 1.00 0.00 C ATOM 128 OD1 ASP A 10 -0.186 4.021 6.639 1.00 0.00 O ATOM 129 OD2 ASP A 10 1.236 4.871 8.237 1.00 0.00 O ATOM 0 H ASP A 10 1.787 1.906 4.902 1.00 0.00 H new ATOM 0 HA ASP A 10 3.322 3.620 6.787 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.921 1.786 7.033 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.832 2.337 8.425 1.00 0.00 H new ATOM 135 N PHE A 11 3.366 0.296 6.682 1.00 0.00 N ATOM 136 CA PHE A 11 4.233 -0.871 6.764 1.00 0.00 C ATOM 137 C PHE A 11 4.513 -1.343 5.342 1.00 0.00 C ATOM 138 O PHE A 11 3.593 -1.821 4.676 1.00 0.00 O ATOM 139 CB PHE A 11 3.542 -1.999 7.535 1.00 0.00 C ATOM 140 CG PHE A 11 2.973 -1.682 8.901 1.00 0.00 C ATOM 141 CD1 PHE A 11 3.546 -0.698 9.728 1.00 0.00 C ATOM 142 CD2 PHE A 11 1.847 -2.398 9.347 1.00 0.00 C ATOM 143 CE1 PHE A 11 2.958 -0.395 10.967 1.00 0.00 C ATOM 144 CE2 PHE A 11 1.260 -2.096 10.585 1.00 0.00 C ATOM 145 CZ PHE A 11 1.807 -1.083 11.391 1.00 0.00 C ATOM 0 H PHE A 11 2.388 0.065 6.509 1.00 0.00 H new ATOM 0 HA PHE A 11 5.155 -0.609 7.283 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.730 -2.378 6.915 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.259 -2.811 7.653 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.437 -0.176 9.410 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.432 -3.184 8.733 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.391 0.369 11.596 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.389 -2.641 10.918 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.344 -0.833 12.334 1.00 0.00 H new ATOM 155 N CYS A 12 5.765 -1.211 4.885 1.00 0.00 N ATOM 156 CA CYS A 12 6.158 -1.581 3.532 1.00 0.00 C ATOM 157 C CYS A 12 7.404 -2.470 3.503 1.00 0.00 C ATOM 158 O CYS A 12 8.485 -1.998 3.148 1.00 0.00 O ATOM 159 CB CYS A 12 6.352 -0.337 2.666 1.00 0.00 C ATOM 160 SG CYS A 12 6.357 -0.778 0.911 1.00 0.00 S ATOM 0 H CYS A 12 6.531 -0.843 5.450 1.00 0.00 H new ATOM 0 HA CYS A 12 5.343 -2.173 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.554 0.379 2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.291 0.151 2.927 1.00 0.00 H new ATOM 165 N PRO A 13 7.280 -3.762 3.842 1.00 0.00 N ATOM 166 CA PRO A 13 8.377 -4.708 3.735 1.00 0.00 C ATOM 167 C PRO A 13 8.679 -5.041 2.270 1.00 0.00 C ATOM 168 O PRO A 13 7.834 -4.865 1.387 1.00 0.00 O ATOM 169 CB PRO A 13 7.927 -5.941 4.520 1.00 0.00 C ATOM 170 CG PRO A 13 6.407 -5.901 4.382 1.00 0.00 C ATOM 171 CD PRO A 13 6.096 -4.404 4.390 1.00 0.00 C ATOM 0 HA PRO A 13 9.305 -4.303 4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.346 -6.858 4.106 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.239 -5.891 5.563 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.074 -6.377 3.460 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.914 -6.419 5.204 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.215 -4.182 3.788 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.889 -4.051 5.400 1.00 0.00 H new ATOM 179 N CYS A 14 9.908 -5.517 2.030 1.00 0.00 N ATOM 180 CA CYS A 14 10.408 -5.861 0.712 1.00 0.00 C ATOM 181 C CYS A 14 11.175 -7.176 0.756 1.00 0.00 C ATOM 182 O CYS A 14 11.707 -7.560 1.798 1.00 0.00 O ATOM 183 CB CYS A 14 11.351 -4.764 0.203 1.00 0.00 C ATOM 184 SG CYS A 14 10.786 -3.044 0.294 1.00 0.00 S ATOM 0 H CYS A 14 10.591 -5.674 2.771 1.00 0.00 H new ATOM 0 HA CYS A 14 9.553 -5.959 0.043 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.283 -4.839 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.586 -4.983 -0.838 1.00 0.00 H new ATOM 189 N THR A 15 11.267 -7.833 -0.403 1.00 0.00 N ATOM 190 CA THR A 15 12.141 -8.969 -0.611 1.00 0.00 C ATOM 191 C THR A 15 13.544 -8.447 -0.921 1.00 0.00 C ATOM 192 O THR A 15 13.704 -7.306 -1.353 1.00 0.00 O ATOM 193 CB THR A 15 11.601 -9.828 -1.762 1.00 0.00 C ATOM 194 OG1 THR A 15 11.514 -9.062 -2.945 1.00 0.00 O ATOM 195 CG2 THR A 15 10.219 -10.403 -1.434 1.00 0.00 C ATOM 0 H THR A 15 10.725 -7.580 -1.229 1.00 0.00 H new ATOM 0 HA THR A 15 12.183 -9.593 0.282 1.00 0.00 H new ATOM 0 HB THR A 15 12.296 -10.655 -1.906 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.031 -9.497 -3.655 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.868 -11.006 -2.271 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.286 -11.026 -0.542 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.519 -9.587 -1.255 1.00 0.00 H new ATOM 203 N ARG A 16 14.554 -9.301 -0.726 1.00 0.00 N ATOM 204 CA ARG A 16 15.944 -8.988 -1.036 1.00 0.00 C ATOM 205 C ARG A 16 16.382 -9.746 -2.292 1.00 0.00 C ATOM 206 O ARG A 16 17.551 -10.096 -2.440 1.00 0.00 O ATOM 207 CB ARG A 16 16.826 -9.345 0.162 1.00 0.00 C ATOM 208 CG ARG A 16 16.413 -8.566 1.420 1.00 0.00 C ATOM 209 CD ARG A 16 17.422 -8.778 2.553 1.00 0.00 C ATOM 210 NE ARG A 16 17.543 -10.198 2.909 1.00 0.00 N ATOM 211 CZ ARG A 16 18.404 -10.696 3.813 1.00 0.00 C ATOM 212 NH1 ARG A 16 19.237 -9.886 4.482 1.00 0.00 N ATOM 213 NH2 ARG A 16 18.431 -12.015 4.046 1.00 0.00 N ATOM 0 H ARG A 16 14.423 -10.238 -0.344 1.00 0.00 H new ATOM 0 HA ARG A 16 16.047 -7.921 -1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.759 -10.415 0.358 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.868 -9.129 -0.075 1.00 0.00 H new ATOM 0 HG2 ARG A 16 16.341 -7.504 1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 16 15.424 -8.889 1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.396 -8.394 2.250 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.112 -8.208 3.429 1.00 0.00 H new ATOM 0 HE ARG A 16 16.926 -10.857 2.434 1.00 0.00 H new ATOM 0 HH11 ARG A 16 19.221 -8.881 4.307 1.00 0.00 H new ATOM 0 HH12 ARG A 16 19.886 -10.275 5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 16 17.800 -12.636 3.539 1.00 0.00 H new ATOM 0 HH22 ARG A 16 19.082 -12.399 4.731 1.00 0.00 H new ATOM 227 N SER A 17 15.434 -9.981 -3.203 1.00 0.00 N ATOM 228 CA SER A 17 15.664 -10.552 -4.514 1.00 0.00 C ATOM 229 C SER A 17 16.292 -9.510 -5.440 1.00 0.00 C ATOM 230 O SER A 17 16.491 -8.359 -5.054 1.00 0.00 O ATOM 231 CB SER A 17 14.319 -11.053 -5.048 1.00 0.00 C ATOM 232 OG SER A 17 13.299 -10.125 -4.746 1.00 0.00 O ATOM 0 H SER A 17 14.451 -9.767 -3.032 1.00 0.00 H new ATOM 0 HA SER A 17 16.363 -11.387 -4.459 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.379 -11.200 -6.126 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.082 -12.021 -4.607 1.00 0.00 H new ATOM 0 HG SER A 17 12.733 -9.993 -5.535 1.00 0.00 H new ATOM 238 N ILE A 18 16.609 -9.942 -6.663 1.00 0.00 N ATOM 239 CA ILE A 18 17.206 -9.114 -7.702 1.00 0.00 C ATOM 240 C ILE A 18 16.328 -9.203 -8.955 1.00 0.00 C ATOM 241 O ILE A 18 16.345 -10.233 -9.626 1.00 0.00 O ATOM 242 CB ILE A 18 18.648 -9.571 -7.985 1.00 0.00 C ATOM 243 CG1 ILE A 18 19.577 -9.403 -6.767 1.00 0.00 C ATOM 244 CG2 ILE A 18 19.244 -8.860 -9.210 1.00 0.00 C ATOM 245 CD1 ILE A 18 19.831 -7.944 -6.370 1.00 0.00 C ATOM 0 H ILE A 18 16.451 -10.905 -6.961 1.00 0.00 H new ATOM 0 HA ILE A 18 17.257 -8.075 -7.378 1.00 0.00 H new ATOM 0 HB ILE A 18 18.582 -10.637 -8.202 1.00 0.00 H new ATOM 0 HG12 ILE A 18 19.143 -9.929 -5.917 1.00 0.00 H new ATOM 0 HG13 ILE A 18 20.532 -9.881 -6.984 1.00 0.00 H new ATOM 0 HG21 ILE A 18 20.263 -9.211 -9.375 1.00 0.00 H new ATOM 0 HG22 ILE A 18 18.638 -9.080 -10.089 1.00 0.00 H new ATOM 0 HG23 ILE A 18 19.255 -7.784 -9.037 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.494 -7.912 -5.505 1.00 0.00 H new ATOM 0 HD12 ILE A 18 20.296 -7.416 -7.203 1.00 0.00 H new ATOM 0 HD13 ILE A 18 18.884 -7.465 -6.120 1.00 0.00 H new ATOM 257 N PRO A 19 15.558 -8.153 -9.292 1.00 0.00 N ATOM 258 CA PRO A 19 15.373 -6.929 -8.525 1.00 0.00 C ATOM 259 C PRO A 19 14.500 -7.213 -7.290 1.00 0.00 C ATOM 260 O PRO A 19 13.794 -8.219 -7.261 1.00 0.00 O ATOM 261 CB PRO A 19 14.663 -5.969 -9.485 1.00 0.00 C ATOM 262 CG PRO A 19 13.841 -6.906 -10.367 1.00 0.00 C ATOM 263 CD PRO A 19 14.743 -8.132 -10.495 1.00 0.00 C ATOM 0 HA PRO A 19 16.313 -6.515 -8.160 1.00 0.00 H new ATOM 0 HB2 PRO A 19 14.030 -5.260 -8.951 1.00 0.00 H new ATOM 0 HB3 PRO A 19 15.374 -5.385 -10.070 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.883 -7.155 -9.910 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.624 -6.461 -11.338 1.00 0.00 H new ATOM 0 HD2 PRO A 19 14.153 -9.044 -10.583 1.00 0.00 H new ATOM 0 HD3 PRO A 19 15.365 -8.068 -11.388 1.00 0.00 H new ATOM 271 N PRO A 20 14.520 -6.340 -6.271 1.00 0.00 N ATOM 272 CA PRO A 20 13.684 -6.472 -5.086 1.00 0.00 C ATOM 273 C PRO A 20 12.237 -6.090 -5.408 1.00 0.00 C ATOM 274 O PRO A 20 11.988 -5.277 -6.297 1.00 0.00 O ATOM 275 CB PRO A 20 14.304 -5.519 -4.066 1.00 0.00 C ATOM 276 CG PRO A 20 14.874 -4.404 -4.943 1.00 0.00 C ATOM 277 CD PRO A 20 15.367 -5.163 -6.175 1.00 0.00 C ATOM 0 HA PRO A 20 13.647 -7.494 -4.708 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.562 -5.141 -3.363 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.081 -6.007 -3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 20 14.116 -3.664 -5.200 1.00 0.00 H new ATOM 0 HG3 PRO A 20 15.684 -3.871 -4.445 1.00 0.00 H new ATOM 0 HD2 PRO A 20 15.288 -4.549 -7.072 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.416 -5.442 -6.071 1.00 0.00 H new ATOM 285 N GLN A 21 11.286 -6.682 -4.675 1.00 0.00 N ATOM 286 CA GLN A 21 9.865 -6.402 -4.774 1.00 0.00 C ATOM 287 C GLN A 21 9.370 -5.959 -3.399 1.00 0.00 C ATOM 288 O GLN A 21 9.451 -6.723 -2.438 1.00 0.00 O ATOM 289 CB GLN A 21 9.131 -7.666 -5.231 1.00 0.00 C ATOM 290 CG GLN A 21 9.354 -7.956 -6.723 1.00 0.00 C ATOM 291 CD GLN A 21 9.957 -9.339 -6.937 1.00 0.00 C ATOM 292 OE1 GLN A 21 11.283 -9.439 -6.845 1.00 0.00 O flip ATOM 293 NE2 GLN A 21 9.238 -10.306 -7.181 1.00 0.00 N flip ATOM 0 H GLN A 21 11.502 -7.392 -3.975 1.00 0.00 H new ATOM 0 HA GLN A 21 9.675 -5.612 -5.501 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.473 -8.517 -4.642 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.064 -7.554 -5.039 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.405 -7.885 -7.255 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.015 -7.200 -7.147 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.227 -10.187 -7.243 1.00 0.00 H new ATOM 0 HE22 GLN A 21 9.653 -11.227 -7.321 1.00 0.00 H new ATOM 302 N CYS A 22 8.850 -4.730 -3.325 1.00 0.00 N ATOM 303 CA CYS A 22 8.288 -4.132 -2.125 1.00 0.00 C ATOM 304 C CYS A 22 6.775 -4.077 -2.247 1.00 0.00 C ATOM 305 O CYS A 22 6.243 -3.785 -3.321 1.00 0.00 O ATOM 306 CB CYS A 22 8.786 -2.704 -1.932 1.00 0.00 C ATOM 307 SG CYS A 22 10.557 -2.473 -1.660 1.00 0.00 S ATOM 0 H CYS A 22 8.811 -4.107 -4.132 1.00 0.00 H new ATOM 0 HA CYS A 22 8.596 -4.743 -1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.502 -2.126 -2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.255 -2.274 -1.083 1.00 0.00 H new ATOM 312 N GLN A 23 6.112 -4.338 -1.116 1.00 0.00 N ATOM 313 CA GLN A 23 4.668 -4.366 -0.988 1.00 0.00 C ATOM 314 C GLN A 23 4.240 -3.823 0.370 1.00 0.00 C ATOM 315 O GLN A 23 5.037 -3.781 1.303 1.00 0.00 O ATOM 316 CB GLN A 23 4.187 -5.812 -1.161 1.00 0.00 C ATOM 317 CG GLN A 23 3.102 -5.878 -2.226 1.00 0.00 C ATOM 318 CD GLN A 23 1.759 -5.320 -1.760 1.00 0.00 C ATOM 319 OE1 GLN A 23 1.432 -4.167 -2.029 1.00 0.00 O ATOM 320 NE2 GLN A 23 0.977 -6.130 -1.046 1.00 0.00 N ATOM 0 H GLN A 23 6.591 -4.542 -0.239 1.00 0.00 H new ATOM 0 HA GLN A 23 4.221 -3.735 -1.756 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.024 -6.451 -1.443 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.802 -6.191 -0.214 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.432 -5.324 -3.105 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.969 -6.915 -2.534 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.281 -7.082 -0.841 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.075 -5.798 -0.704 1.00 0.00 H new ATOM 329 N CYS A 24 2.958 -3.457 0.475 1.00 0.00 N ATOM 330 CA CYS A 24 2.360 -2.849 1.649 1.00 0.00 C ATOM 331 C CYS A 24 1.520 -3.884 2.381 1.00 0.00 C ATOM 332 O CYS A 24 0.707 -4.573 1.766 1.00 0.00 O ATOM 333 CB CYS A 24 1.481 -1.678 1.211 1.00 0.00 C ATOM 334 SG CYS A 24 2.440 -0.236 0.694 1.00 0.00 S ATOM 0 H CYS A 24 2.292 -3.584 -0.287 1.00 0.00 H new ATOM 0 HA CYS A 24 3.140 -2.486 2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.842 -1.998 0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.824 -1.396 2.034 1.00 0.00 H new ATOM 339 N THR A 25 1.728 -3.975 3.699 1.00 0.00 N ATOM 340 CA THR A 25 1.054 -4.925 4.572 1.00 0.00 C ATOM 341 C THR A 25 0.027 -4.226 5.456 1.00 0.00 C ATOM 342 O THR A 25 -0.943 -4.863 5.863 1.00 0.00 O ATOM 343 CB THR A 25 2.081 -5.686 5.417 1.00 0.00 C ATOM 344 OG1 THR A 25 2.905 -4.800 6.145 1.00 0.00 O ATOM 345 CG2 THR A 25 2.961 -6.547 4.515 1.00 0.00 C ATOM 0 H THR A 25 2.386 -3.373 4.194 1.00 0.00 H new ATOM 0 HA THR A 25 0.517 -5.642 3.951 1.00 0.00 H new ATOM 0 HB THR A 25 1.532 -6.313 6.119 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.549 -5.314 6.676 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.689 -7.085 5.123 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.340 -7.262 3.975 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.484 -5.910 3.802 1.00 0.00 H new ATOM 353 N ASP A 26 0.219 -2.930 5.746 1.00 0.00 N ATOM 354 CA ASP A 26 -0.755 -2.169 6.511 1.00 0.00 C ATOM 355 C ASP A 26 -2.079 -2.125 5.762 1.00 0.00 C ATOM 356 O ASP A 26 -2.112 -2.051 4.534 1.00 0.00 O ATOM 357 CB ASP A 26 -0.274 -0.749 6.803 1.00 0.00 C ATOM 358 CG ASP A 26 -1.257 0.014 7.689 1.00 0.00 C ATOM 359 OD1 ASP A 26 -1.273 -0.208 8.898 1.00 0.00 O ATOM 360 OD2 ASP A 26 -2.075 0.902 7.056 1.00 0.00 O ATOM 0 H ASP A 26 1.040 -2.397 5.459 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.888 -2.673 7.469 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.700 -0.789 7.291 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.138 -0.211 5.865 1.00 0.00 H new ATOM 366 N VAL A 27 -3.150 -2.170 6.546 1.00 0.00 N ATOM 367 CA VAL A 27 -4.530 -2.183 6.093 1.00 0.00 C ATOM 368 C VAL A 27 -5.193 -0.929 6.663 1.00 0.00 C ATOM 369 O VAL A 27 -4.865 -0.504 7.771 1.00 0.00 O ATOM 370 CB VAL A 27 -5.226 -3.481 6.544 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.554 -3.646 5.798 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.380 -4.736 6.276 1.00 0.00 C ATOM 0 H VAL A 27 -3.073 -2.200 7.563 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.602 -2.168 5.005 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.379 -3.389 7.619 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.041 -4.566 6.121 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.201 -2.797 6.016 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.365 -3.693 4.725 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.922 -5.619 6.615 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.181 -4.820 5.208 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.436 -4.661 6.816 1.00 0.00 H new ATOM 382 N ARG A 28 -6.077 -0.298 5.885 1.00 0.00 N ATOM 383 CA ARG A 28 -6.641 1.007 6.206 1.00 0.00 C ATOM 384 C ARG A 28 -7.953 1.142 5.429 1.00 0.00 C ATOM 385 O ARG A 28 -8.599 0.137 5.126 1.00 0.00 O ATOM 386 CB ARG A 28 -5.583 2.097 5.895 1.00 0.00 C ATOM 387 CG ARG A 28 -5.250 2.963 7.120 1.00 0.00 C ATOM 388 CD ARG A 28 -6.359 3.950 7.510 1.00 0.00 C ATOM 389 NE ARG A 28 -6.583 4.978 6.482 1.00 0.00 N ATOM 390 CZ ARG A 28 -5.795 6.040 6.236 1.00 0.00 C ATOM 391 NH1 ARG A 28 -4.698 6.290 6.969 1.00 0.00 N ATOM 392 NH2 ARG A 28 -6.123 6.860 5.231 1.00 0.00 N ATOM 0 H ARG A 28 -6.422 -0.686 5.007 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.882 1.126 7.262 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.672 1.621 5.533 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.950 2.736 5.092 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.045 2.310 7.968 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.336 3.521 6.919 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.286 3.402 7.680 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.097 4.433 8.452 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.415 4.876 5.901 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.444 5.667 7.735 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.119 7.103 6.759 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.955 6.673 4.671 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.541 7.672 5.025 1.00 0.00 H new ATOM 406 N GLU A 29 -8.338 2.370 5.075 1.00 0.00 N ATOM 407 CA GLU A 29 -9.318 2.630 4.045 1.00 0.00 C ATOM 408 C GLU A 29 -8.660 2.383 2.678 1.00 0.00 C ATOM 409 O GLU A 29 -7.777 1.531 2.561 1.00 0.00 O ATOM 410 CB GLU A 29 -9.832 4.064 4.243 1.00 0.00 C ATOM 411 CG GLU A 29 -11.291 4.229 3.821 1.00 0.00 C ATOM 412 CD GLU A 29 -12.248 3.385 4.662 1.00 0.00 C ATOM 413 OE1 GLU A 29 -12.456 3.695 5.832 1.00 0.00 O ATOM 414 OE2 GLU A 29 -12.812 2.315 4.031 1.00 0.00 O ATOM 0 H GLU A 29 -7.967 3.216 5.508 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.181 1.967 4.098 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.727 4.342 5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.211 4.751 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.572 5.279 3.903 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.395 3.952 2.772 1.00 0.00 H new ATOM 422 N LYS A 30 -9.087 3.099 1.633 1.00 0.00 N ATOM 423 CA LYS A 30 -8.668 2.807 0.273 1.00 0.00 C ATOM 424 C LYS A 30 -7.165 3.011 0.073 1.00 0.00 C ATOM 425 O LYS A 30 -6.497 3.714 0.830 1.00 0.00 O ATOM 426 CB LYS A 30 -9.458 3.643 -0.736 1.00 0.00 C ATOM 427 CG LYS A 30 -10.975 3.460 -0.606 1.00 0.00 C ATOM 428 CD LYS A 30 -11.688 4.176 -1.757 1.00 0.00 C ATOM 429 CE LYS A 30 -13.204 3.992 -1.637 1.00 0.00 C ATOM 430 NZ LYS A 30 -13.923 4.715 -2.701 1.00 0.00 N ATOM 0 H LYS A 30 -9.727 3.889 1.712 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.881 1.752 0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.211 4.696 -0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.150 3.371 -1.746 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.224 2.399 -0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.317 3.858 0.349 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.441 5.238 -1.743 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.341 3.780 -2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.448 2.931 -1.688 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.539 4.349 -0.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.947 4.569 -2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.709 5.731 -2.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.621 4.356 -3.629 1.00 0.00 H new ATOM 444 N CYS A 31 -6.668 2.379 -0.990 1.00 0.00 N ATOM 445 CA CYS A 31 -5.302 2.455 -1.470 1.00 0.00 C ATOM 446 C CYS A 31 -4.969 3.848 -2.003 1.00 0.00 C ATOM 447 O CYS A 31 -5.854 4.651 -2.294 1.00 0.00 O ATOM 448 CB CYS A 31 -5.093 1.394 -2.551 1.00 0.00 C ATOM 449 SG CYS A 31 -6.345 1.352 -3.868 1.00 0.00 S ATOM 0 H CYS A 31 -7.246 1.768 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.626 2.265 -0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.117 1.555 -3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.063 0.415 -2.072 1.00 0.00 H new ATOM 454 N HIS A 32 -3.664 4.119 -2.114 1.00 0.00 N ATOM 455 CA HIS A 32 -3.131 5.428 -2.453 1.00 0.00 C ATOM 456 C HIS A 32 -3.139 5.708 -3.952 1.00 0.00 C ATOM 457 O HIS A 32 -3.436 4.843 -4.773 1.00 0.00 O ATOM 458 CB HIS A 32 -1.728 5.606 -1.865 1.00 0.00 C ATOM 459 CG HIS A 32 -0.695 4.618 -2.345 1.00 0.00 C ATOM 460 ND1 HIS A 32 0.211 4.883 -3.358 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.449 3.351 -1.894 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.967 3.782 -3.487 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.601 2.827 -2.619 1.00 0.00 N ATOM 0 H HIS A 32 -2.940 3.415 -1.966 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.798 6.164 -2.005 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.380 6.612 -2.098 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.796 5.536 -0.779 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.986 2.846 -1.104 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.770 3.678 -4.201 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.015 1.901 -2.516 1.00 0.00 H new ATOM 472 N SER A 33 -2.790 6.958 -4.275 1.00 0.00 N ATOM 473 CA SER A 33 -2.842 7.533 -5.612 1.00 0.00 C ATOM 474 C SER A 33 -2.006 6.753 -6.630 1.00 0.00 C ATOM 475 O SER A 33 -2.373 6.693 -7.802 1.00 0.00 O ATOM 476 CB SER A 33 -2.408 8.999 -5.552 1.00 0.00 C ATOM 477 OG SER A 33 -2.653 9.643 -6.785 1.00 0.00 O ATOM 0 H SER A 33 -2.450 7.620 -3.578 1.00 0.00 H new ATOM 0 HA SER A 33 -3.873 7.469 -5.960 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.948 9.511 -4.755 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.347 9.060 -5.309 1.00 0.00 H new ATOM 0 HG SER A 33 -2.371 10.580 -6.727 1.00 0.00 H new ATOM 483 N ALA A 34 -0.888 6.170 -6.182 1.00 0.00 N ATOM 484 CA ALA A 34 0.043 5.427 -7.028 1.00 0.00 C ATOM 485 C ALA A 34 -0.061 3.928 -6.753 1.00 0.00 C ATOM 486 O ALA A 34 0.955 3.239 -6.671 1.00 0.00 O ATOM 487 CB ALA A 34 1.471 5.932 -6.804 1.00 0.00 C ATOM 0 H ALA A 34 -0.603 6.204 -5.203 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.219 5.592 -8.073 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.158 5.373 -7.439 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.526 6.991 -7.055 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.747 5.792 -5.759 1.00 0.00 H new ATOM 493 N CYS A 35 -1.293 3.428 -6.616 1.00 0.00 N ATOM 494 CA CYS A 35 -1.586 2.011 -6.494 1.00 0.00 C ATOM 495 C CYS A 35 -2.446 1.578 -7.682 1.00 0.00 C ATOM 496 O CYS A 35 -3.456 2.219 -7.968 1.00 0.00 O ATOM 497 CB CYS A 35 -2.292 1.738 -5.166 1.00 0.00 C ATOM 498 SG CYS A 35 -2.433 -0.032 -4.838 1.00 0.00 S ATOM 0 H CYS A 35 -2.126 4.016 -6.587 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.662 1.433 -6.503 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.741 2.216 -4.356 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.286 2.186 -5.183 1.00 0.00 H new ATOM 503 N LYS A 36 -2.041 0.504 -8.375 1.00 0.00 N ATOM 504 CA LYS A 36 -2.638 0.071 -9.635 1.00 0.00 C ATOM 505 C LYS A 36 -3.518 -1.154 -9.405 1.00 0.00 C ATOM 506 O LYS A 36 -4.667 -1.187 -9.838 1.00 0.00 O ATOM 507 CB LYS A 36 -1.525 -0.222 -10.650 1.00 0.00 C ATOM 508 CG LYS A 36 -2.057 -0.126 -12.085 1.00 0.00 C ATOM 509 CD LYS A 36 -0.903 -0.171 -13.095 1.00 0.00 C ATOM 510 CE LYS A 36 -1.388 -0.037 -14.545 1.00 0.00 C ATOM 511 NZ LYS A 36 -2.030 1.266 -14.801 1.00 0.00 N ATOM 0 H LYS A 36 -1.276 -0.095 -8.065 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.271 0.863 -10.035 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.706 0.485 -10.513 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.119 -1.218 -10.474 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.748 -0.947 -12.278 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.619 0.800 -12.209 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.200 0.632 -12.875 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.361 -1.110 -12.981 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.543 -0.163 -15.222 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.094 -0.837 -14.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.188 1.380 -15.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.942 1.308 -14.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.413 2.030 -14.458 1.00 0.00 H new ATOM 525 N SER A 37 -2.978 -2.129 -8.672 1.00 0.00 N ATOM 526 CA SER A 37 -3.666 -3.307 -8.202 1.00 0.00 C ATOM 527 C SER A 37 -3.957 -3.092 -6.723 1.00 0.00 C ATOM 528 O SER A 37 -3.055 -2.763 -5.957 1.00 0.00 O ATOM 529 CB SER A 37 -2.748 -4.508 -8.394 1.00 0.00 C ATOM 530 OG SER A 37 -1.417 -4.232 -8.019 1.00 0.00 O ATOM 0 H SER A 37 -2.000 -2.106 -8.382 1.00 0.00 H new ATOM 0 HA SER A 37 -4.594 -3.484 -8.745 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.122 -5.346 -7.806 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.772 -4.817 -9.439 1.00 0.00 H new ATOM 0 HG SER A 37 -0.866 -5.030 -8.157 1.00 0.00 H new ATOM 536 N CYS A 38 -5.228 -3.230 -6.344 1.00 0.00 N ATOM 537 CA CYS A 38 -5.756 -2.793 -5.064 1.00 0.00 C ATOM 538 C CYS A 38 -6.895 -3.730 -4.672 1.00 0.00 C ATOM 539 O CYS A 38 -7.654 -4.165 -5.538 1.00 0.00 O ATOM 540 CB CYS A 38 -6.213 -1.342 -5.231 1.00 0.00 C ATOM 541 SG CYS A 38 -7.048 -0.578 -3.823 1.00 0.00 S ATOM 0 H CYS A 38 -5.934 -3.662 -6.941 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.015 -2.829 -4.266 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.339 -0.738 -5.475 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.884 -1.295 -6.089 1.00 0.00 H new ATOM 546 N LEU A 39 -6.973 -4.078 -3.382 1.00 0.00 N ATOM 547 CA LEU A 39 -7.817 -5.153 -2.873 1.00 0.00 C ATOM 548 C LEU A 39 -8.434 -4.735 -1.541 1.00 0.00 C ATOM 549 O LEU A 39 -7.887 -3.886 -0.842 1.00 0.00 O ATOM 550 CB LEU A 39 -6.963 -6.424 -2.682 1.00 0.00 C ATOM 551 CG LEU A 39 -7.432 -7.658 -3.471 1.00 0.00 C ATOM 552 CD1 LEU A 39 -8.841 -8.110 -3.069 1.00 0.00 C ATOM 553 CD2 LEU A 39 -7.340 -7.442 -4.986 1.00 0.00 C ATOM 0 H LEU A 39 -6.438 -3.607 -2.652 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.617 -5.359 -3.584 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -5.936 -6.198 -2.970 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.949 -6.676 -1.622 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.745 -8.462 -3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.124 -8.984 -3.656 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -8.853 -8.365 -2.009 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -9.549 -7.303 -3.256 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.681 -8.339 -5.503 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.967 -6.598 -5.272 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.306 -7.236 -5.262 1.00 0.00 H new ATOM 565 N CYS A 40 -9.563 -5.357 -1.181 1.00 0.00 N ATOM 566 CA CYS A 40 -10.218 -5.176 0.103 1.00 0.00 C ATOM 567 C CYS A 40 -10.710 -6.522 0.627 1.00 0.00 C ATOM 568 O CYS A 40 -10.833 -7.486 -0.129 1.00 0.00 O ATOM 569 CB CYS A 40 -11.385 -4.191 -0.027 1.00 0.00 C ATOM 570 SG CYS A 40 -11.040 -2.598 -0.831 1.00 0.00 S ATOM 0 H CYS A 40 -10.050 -6.012 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.500 -4.763 0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.183 -4.684 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.770 -3.989 0.973 1.00 0.00 H new ATOM 575 N THR A 41 -10.982 -6.575 1.932 1.00 0.00 N ATOM 576 CA THR A 41 -11.431 -7.772 2.621 1.00 0.00 C ATOM 577 C THR A 41 -12.949 -7.883 2.542 1.00 0.00 C ATOM 578 O THR A 41 -13.652 -6.875 2.496 1.00 0.00 O ATOM 579 CB THR A 41 -10.968 -7.737 4.081 1.00 0.00 C ATOM 580 OG1 THR A 41 -11.406 -6.549 4.707 1.00 0.00 O ATOM 581 CG2 THR A 41 -9.446 -7.838 4.174 1.00 0.00 C ATOM 0 H THR A 41 -10.892 -5.766 2.547 1.00 0.00 H new ATOM 0 HA THR A 41 -10.996 -8.647 2.139 1.00 0.00 H new ATOM 0 HB THR A 41 -11.405 -8.594 4.593 1.00 0.00 H new ATOM 0 HG1 THR A 41 -12.032 -6.771 5.428 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.143 -7.811 5.221 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.115 -8.774 3.725 1.00 0.00 H new ATOM 0 HG23 THR A 41 -8.993 -7.001 3.643 1.00 0.00 H new ATOM 589 N ARG A 42 -13.443 -9.125 2.563 1.00 0.00 N ATOM 590 CA ARG A 42 -14.865 -9.430 2.554 1.00 0.00 C ATOM 591 C ARG A 42 -15.476 -9.415 3.963 1.00 0.00 C ATOM 592 O ARG A 42 -16.618 -9.837 4.140 1.00 0.00 O ATOM 593 CB ARG A 42 -15.096 -10.762 1.830 1.00 0.00 C ATOM 594 CG ARG A 42 -14.541 -11.972 2.588 1.00 0.00 C ATOM 595 CD ARG A 42 -14.894 -13.262 1.844 1.00 0.00 C ATOM 596 NE ARG A 42 -14.449 -14.443 2.596 1.00 0.00 N ATOM 597 CZ ARG A 42 -14.787 -15.710 2.304 1.00 0.00 C ATOM 598 NH1 ARG A 42 -15.567 -15.987 1.250 1.00 0.00 N ATOM 599 NH2 ARG A 42 -14.338 -16.709 3.076 1.00 0.00 N ATOM 0 H ARG A 42 -12.851 -9.955 2.587 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.385 -8.644 2.007 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.166 -10.901 1.673 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -14.632 -10.716 0.845 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.459 -11.884 2.688 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -14.953 -12.000 3.597 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -15.971 -13.312 1.686 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -14.428 -13.257 0.859 1.00 0.00 H new ATOM 0 HE ARG A 42 -13.839 -14.290 3.399 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -15.912 -15.231 0.658 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -15.816 -16.954 1.040 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -13.744 -16.505 3.879 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.591 -17.673 2.860 1.00 0.00 H new ATOM 613 N SER A 43 -14.729 -8.933 4.964 1.00 0.00 N ATOM 614 CA SER A 43 -15.173 -8.793 6.334 1.00 0.00 C ATOM 615 C SER A 43 -16.191 -7.665 6.470 1.00 0.00 C ATOM 616 O SER A 43 -16.476 -6.941 5.517 1.00 0.00 O ATOM 617 CB SER A 43 -13.953 -8.511 7.215 1.00 0.00 C ATOM 618 OG SER A 43 -13.159 -7.499 6.629 1.00 0.00 O ATOM 0 H SER A 43 -13.767 -8.622 4.825 1.00 0.00 H new ATOM 0 HA SER A 43 -15.660 -9.716 6.649 1.00 0.00 H new ATOM 0 HB2 SER A 43 -14.275 -8.202 8.209 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.365 -9.420 7.339 1.00 0.00 H new ATOM 0 HG SER A 43 -13.481 -6.621 6.921 1.00 0.00 H new ATOM 624 N PHE A 44 -16.709 -7.518 7.693 1.00 0.00 N ATOM 625 CA PHE A 44 -17.554 -6.404 8.089 1.00 0.00 C ATOM 626 C PHE A 44 -17.003 -5.810 9.390 1.00 0.00 C ATOM 627 O PHE A 44 -17.020 -6.501 10.408 1.00 0.00 O ATOM 628 CB PHE A 44 -19.010 -6.852 8.250 1.00 0.00 C ATOM 629 CG PHE A 44 -19.955 -5.671 8.365 1.00 0.00 C ATOM 630 CD1 PHE A 44 -20.189 -5.062 9.613 1.00 0.00 C ATOM 631 CD2 PHE A 44 -20.562 -5.147 7.208 1.00 0.00 C ATOM 632 CE1 PHE A 44 -20.983 -3.904 9.693 1.00 0.00 C ATOM 633 CE2 PHE A 44 -21.366 -3.998 7.291 1.00 0.00 C ATOM 634 CZ PHE A 44 -21.567 -3.368 8.532 1.00 0.00 C ATOM 0 H PHE A 44 -16.545 -8.187 8.445 1.00 0.00 H new ATOM 0 HA PHE A 44 -17.543 -5.639 7.313 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -19.298 -7.466 7.396 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.101 -7.478 9.138 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.759 -5.484 10.509 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -20.409 -5.630 6.254 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -21.144 -3.426 10.648 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -21.830 -3.598 6.401 1.00 0.00 H new ATOM 0 HZ PHE A 44 -22.169 -2.474 8.593 1.00 0.00 H new ATOM 644 N PRO A 45 -16.513 -4.559 9.393 1.00 0.00 N ATOM 645 CA PRO A 45 -16.429 -3.652 8.254 1.00 0.00 C ATOM 646 C PRO A 45 -15.351 -4.123 7.260 1.00 0.00 C ATOM 647 O PRO A 45 -14.333 -4.668 7.685 1.00 0.00 O ATOM 648 CB PRO A 45 -16.071 -2.291 8.860 1.00 0.00 C ATOM 649 CG PRO A 45 -15.283 -2.660 10.115 1.00 0.00 C ATOM 650 CD PRO A 45 -15.996 -3.923 10.593 1.00 0.00 C ATOM 0 HA PRO A 45 -17.360 -3.610 7.689 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.475 -1.689 8.174 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.962 -1.711 9.101 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -14.232 -2.846 9.894 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.316 -1.868 10.863 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -15.310 -4.584 11.122 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.802 -3.680 11.286 1.00 0.00 H new ATOM 658 N PRO A 46 -15.552 -3.928 5.944 1.00 0.00 N ATOM 659 CA PRO A 46 -14.574 -4.276 4.925 1.00 0.00 C ATOM 660 C PRO A 46 -13.443 -3.244 4.931 1.00 0.00 C ATOM 661 O PRO A 46 -13.697 -2.046 4.819 1.00 0.00 O ATOM 662 CB PRO A 46 -15.348 -4.260 3.604 1.00 0.00 C ATOM 663 CG PRO A 46 -16.436 -3.214 3.846 1.00 0.00 C ATOM 664 CD PRO A 46 -16.751 -3.374 5.335 1.00 0.00 C ATOM 0 HA PRO A 46 -14.112 -5.249 5.092 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.707 -3.987 2.766 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -15.773 -5.237 3.375 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -16.086 -2.208 3.614 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.314 -3.396 3.227 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -17.009 -2.415 5.784 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.605 -4.035 5.484 1.00 0.00 H new ATOM 672 N GLN A 47 -12.198 -3.711 5.073 1.00 0.00 N ATOM 673 CA GLN A 47 -11.009 -2.883 5.133 1.00 0.00 C ATOM 674 C GLN A 47 -10.201 -3.067 3.849 1.00 0.00 C ATOM 675 O GLN A 47 -10.154 -4.168 3.304 1.00 0.00 O ATOM 676 CB GLN A 47 -10.195 -3.296 6.360 1.00 0.00 C ATOM 677 CG GLN A 47 -10.951 -3.112 7.683 1.00 0.00 C ATOM 678 CD GLN A 47 -11.475 -1.690 7.873 1.00 0.00 C ATOM 679 OE1 GLN A 47 -12.662 -1.492 8.120 1.00 0.00 O ATOM 680 NE2 GLN A 47 -10.594 -0.693 7.757 1.00 0.00 N ATOM 0 H GLN A 47 -11.994 -4.707 5.151 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.273 -1.829 5.220 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.904 -4.342 6.259 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.276 -2.711 6.391 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.787 -3.810 7.718 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.290 -3.364 8.512 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.616 -0.898 7.551 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.899 0.273 7.874 1.00 0.00 H new ATOM 689 N CYS A 48 -9.589 -1.983 3.355 1.00 0.00 N ATOM 690 CA CYS A 48 -8.963 -1.928 2.042 1.00 0.00 C ATOM 691 C CYS A 48 -7.443 -1.766 2.144 1.00 0.00 C ATOM 692 O CYS A 48 -6.912 -1.399 3.193 1.00 0.00 O ATOM 693 CB CYS A 48 -9.629 -0.819 1.228 1.00 0.00 C ATOM 694 SG CYS A 48 -11.303 -1.180 0.632 1.00 0.00 S ATOM 0 H CYS A 48 -9.518 -1.107 3.872 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.114 -2.874 1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.667 0.083 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.997 -0.595 0.368 1.00 0.00 H new ATOM 699 N ARG A 49 -6.748 -2.101 1.048 1.00 0.00 N ATOM 700 CA ARG A 49 -5.296 -2.221 0.989 1.00 0.00 C ATOM 701 C ARG A 49 -4.816 -2.111 -0.462 1.00 0.00 C ATOM 702 O ARG A 49 -5.591 -2.287 -1.401 1.00 0.00 O ATOM 703 CB ARG A 49 -4.882 -3.591 1.548 1.00 0.00 C ATOM 704 CG ARG A 49 -3.497 -3.603 2.219 1.00 0.00 C ATOM 705 CD ARG A 49 -2.608 -4.819 1.913 1.00 0.00 C ATOM 706 NE ARG A 49 -3.362 -6.071 1.744 1.00 0.00 N ATOM 707 CZ ARG A 49 -3.696 -6.640 0.570 1.00 0.00 C ATOM 708 NH1 ARG A 49 -3.349 -6.086 -0.603 1.00 0.00 N ATOM 709 NH2 ARG A 49 -4.404 -7.777 0.573 1.00 0.00 N ATOM 0 H ARG A 49 -7.200 -2.300 0.155 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.848 -1.421 1.578 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.628 -3.916 2.273 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.887 -4.319 0.737 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.962 -2.702 1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.638 -3.544 3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.038 -4.623 1.005 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.887 -4.945 2.721 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.659 -6.552 2.593 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.820 -5.214 -0.619 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.614 -6.537 -1.478 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.684 -8.201 1.457 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.664 -8.218 -0.309 1.00 0.00 H new ATOM 723 N CYS A 50 -3.514 -1.866 -0.628 1.00 0.00 N ATOM 724 CA CYS A 50 -2.835 -1.818 -1.918 1.00 0.00 C ATOM 725 C CYS A 50 -2.121 -3.152 -2.169 1.00 0.00 C ATOM 726 O CYS A 50 -1.598 -3.750 -1.231 1.00 0.00 O ATOM 727 CB CYS A 50 -1.849 -0.642 -1.920 1.00 0.00 C ATOM 728 SG CYS A 50 -0.952 -0.432 -3.478 1.00 0.00 S ATOM 0 H CYS A 50 -2.887 -1.691 0.157 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.554 -1.665 -2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.394 0.276 -1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.128 -0.785 -1.115 1.00 0.00 H new ATOM 733 N TYR A 51 -2.112 -3.629 -3.422 1.00 0.00 N ATOM 734 CA TYR A 51 -1.435 -4.856 -3.834 1.00 0.00 C ATOM 735 C TYR A 51 -0.238 -4.562 -4.750 1.00 0.00 C ATOM 736 O TYR A 51 0.557 -5.460 -5.017 1.00 0.00 O ATOM 737 CB TYR A 51 -2.437 -5.785 -4.531 1.00 0.00 C ATOM 738 CG TYR A 51 -1.930 -7.203 -4.716 1.00 0.00 C ATOM 739 CD1 TYR A 51 -1.826 -8.061 -3.605 1.00 0.00 C ATOM 740 CD2 TYR A 51 -1.540 -7.660 -5.989 1.00 0.00 C ATOM 741 CE1 TYR A 51 -1.304 -9.358 -3.760 1.00 0.00 C ATOM 742 CE2 TYR A 51 -1.010 -8.953 -6.141 1.00 0.00 C ATOM 743 CZ TYR A 51 -0.891 -9.803 -5.028 1.00 0.00 C ATOM 744 OH TYR A 51 -0.378 -11.059 -5.185 1.00 0.00 O ATOM 0 H TYR A 51 -2.588 -3.158 -4.191 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.044 -5.349 -2.944 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.359 -5.811 -3.950 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.687 -5.368 -5.507 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.148 -7.723 -2.631 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.648 -7.017 -6.850 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.220 -10.012 -2.905 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -0.693 -9.294 -7.116 1.00 0.00 H new ATOM 0 HH TYR A 51 -0.145 -11.202 -6.126 1.00 0.00 H new ATOM 754 N ASP A 52 -0.118 -3.323 -5.246 1.00 0.00 N ATOM 755 CA ASP A 52 0.885 -2.923 -6.221 1.00 0.00 C ATOM 756 C ASP A 52 2.313 -3.122 -5.714 1.00 0.00 C ATOM 757 O ASP A 52 2.609 -2.907 -4.540 1.00 0.00 O ATOM 758 CB ASP A 52 0.632 -1.472 -6.642 1.00 0.00 C ATOM 759 CG ASP A 52 1.521 -1.037 -7.804 1.00 0.00 C ATOM 760 OD1 ASP A 52 2.233 -0.044 -7.681 1.00 0.00 O ATOM 761 OD2 ASP A 52 1.453 -1.804 -8.929 1.00 0.00 O ATOM 0 H ASP A 52 -0.734 -2.559 -4.969 1.00 0.00 H new ATOM 0 HA ASP A 52 0.789 -3.572 -7.092 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.414 -1.357 -6.926 1.00 0.00 H new ATOM 0 HB3 ASP A 52 0.805 -0.814 -5.790 1.00 0.00 H new ATOM 767 N ILE A 53 3.185 -3.536 -6.640 1.00 0.00 N ATOM 768 CA ILE A 53 4.557 -3.942 -6.392 1.00 0.00 C ATOM 769 C ILE A 53 5.466 -2.825 -6.893 1.00 0.00 C ATOM 770 O ILE A 53 5.272 -2.339 -8.008 1.00 0.00 O ATOM 771 CB ILE A 53 4.866 -5.233 -7.175 1.00 0.00 C ATOM 772 CG1 ILE A 53 3.771 -6.312 -7.074 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.234 -5.796 -6.760 1.00 0.00 C ATOM 774 CD1 ILE A 53 3.480 -6.746 -5.639 1.00 0.00 C ATOM 0 H ILE A 53 2.933 -3.597 -7.627 1.00 0.00 H new ATOM 0 HA ILE A 53 4.713 -4.126 -5.329 1.00 0.00 H new ATOM 0 HB ILE A 53 4.892 -4.947 -8.227 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.854 -5.932 -7.524 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.074 -7.183 -7.655 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.438 -6.708 -7.322 1.00 0.00 H new ATOM 0 HG22 ILE A 53 7.009 -5.059 -6.970 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.227 -6.021 -5.693 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.700 -7.507 -5.640 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.386 -7.156 -5.192 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.146 -5.885 -5.059 1.00 0.00 H new ATOM 786 N THR A 54 6.455 -2.430 -6.083 1.00 0.00 N ATOM 787 CA THR A 54 7.428 -1.412 -6.467 1.00 0.00 C ATOM 788 C THR A 54 8.855 -1.873 -6.169 1.00 0.00 C ATOM 789 O THR A 54 9.079 -2.736 -5.326 1.00 0.00 O ATOM 790 CB THR A 54 7.131 -0.089 -5.744 1.00 0.00 C ATOM 791 OG1 THR A 54 6.780 -0.341 -4.399 1.00 0.00 O ATOM 792 CG2 THR A 54 5.984 0.699 -6.374 1.00 0.00 C ATOM 0 H THR A 54 6.599 -2.808 -5.147 1.00 0.00 H new ATOM 0 HA THR A 54 7.343 -1.252 -7.542 1.00 0.00 H new ATOM 0 HB THR A 54 8.043 0.503 -5.822 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.529 -0.099 -3.815 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.827 1.622 -5.815 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.232 0.939 -7.408 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.074 0.100 -6.349 1.00 0.00 H new ATOM 800 N ASP A 55 9.822 -1.263 -6.862 1.00 0.00 N ATOM 801 CA ASP A 55 11.249 -1.425 -6.625 1.00 0.00 C ATOM 802 C ASP A 55 11.674 -0.675 -5.361 1.00 0.00 C ATOM 803 O ASP A 55 12.412 -1.211 -4.536 1.00 0.00 O ATOM 804 CB ASP A 55 12.036 -0.957 -7.859 1.00 0.00 C ATOM 805 CG ASP A 55 11.796 0.506 -8.242 1.00 0.00 C ATOM 806 OD1 ASP A 55 10.647 0.942 -8.288 1.00 0.00 O ATOM 807 OD2 ASP A 55 12.906 1.247 -8.525 1.00 0.00 O ATOM 0 H ASP A 55 9.619 -0.622 -7.629 1.00 0.00 H new ATOM 0 HA ASP A 55 11.471 -2.480 -6.462 1.00 0.00 H new ATOM 0 HB2 ASP A 55 13.100 -1.102 -7.673 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.771 -1.590 -8.706 1.00 0.00 H new ATOM 813 N PHE A 56 11.179 0.557 -5.211 1.00 0.00 N ATOM 814 CA PHE A 56 11.294 1.363 -3.999 1.00 0.00 C ATOM 815 C PHE A 56 10.050 1.126 -3.146 1.00 0.00 C ATOM 816 O PHE A 56 9.251 0.240 -3.441 1.00 0.00 O ATOM 817 CB PHE A 56 11.456 2.845 -4.389 1.00 0.00 C ATOM 818 CG PHE A 56 10.527 3.334 -5.488 1.00 0.00 C ATOM 819 CD1 PHE A 56 9.142 3.456 -5.258 1.00 0.00 C ATOM 820 CD2 PHE A 56 11.051 3.656 -6.755 1.00 0.00 C ATOM 821 CE1 PHE A 56 8.285 3.849 -6.299 1.00 0.00 C ATOM 822 CE2 PHE A 56 10.192 4.050 -7.796 1.00 0.00 C ATOM 823 CZ PHE A 56 8.809 4.142 -7.569 1.00 0.00 C ATOM 0 H PHE A 56 10.671 1.034 -5.956 1.00 0.00 H new ATOM 0 HA PHE A 56 12.170 1.080 -3.416 1.00 0.00 H new ATOM 0 HB2 PHE A 56 11.295 3.457 -3.501 1.00 0.00 H new ATOM 0 HB3 PHE A 56 12.486 3.009 -4.707 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.738 3.247 -4.278 1.00 0.00 H new ATOM 0 HD2 PHE A 56 12.116 3.600 -6.927 1.00 0.00 H new ATOM 0 HE1 PHE A 56 7.222 3.926 -6.123 1.00 0.00 H new ATOM 0 HE2 PHE A 56 10.596 4.282 -8.770 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.149 4.438 -8.371 1.00 0.00 H new ATOM 833 N CYS A 57 9.854 1.958 -2.120 1.00 0.00 N ATOM 834 CA CYS A 57 8.541 2.174 -1.537 1.00 0.00 C ATOM 835 C CYS A 57 8.427 3.607 -1.026 1.00 0.00 C ATOM 836 O CYS A 57 9.431 4.248 -0.720 1.00 0.00 O ATOM 837 CB CYS A 57 8.252 1.157 -0.436 1.00 0.00 C ATOM 838 SG CYS A 57 6.488 1.021 -0.040 1.00 0.00 S ATOM 0 H CYS A 57 10.600 2.495 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 57 7.786 2.027 -2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.626 0.181 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.800 1.438 0.463 1.00 0.00 H new ATOM 843 N TYR A 58 7.190 4.102 -0.952 1.00 0.00 N ATOM 844 CA TYR A 58 6.861 5.436 -0.487 1.00 0.00 C ATOM 845 C TYR A 58 7.056 5.520 1.032 1.00 0.00 C ATOM 846 O TYR A 58 6.962 4.497 1.711 1.00 0.00 O ATOM 847 CB TYR A 58 5.410 5.722 -0.884 1.00 0.00 C ATOM 848 CG TYR A 58 5.156 5.611 -2.374 1.00 0.00 C ATOM 849 CD1 TYR A 58 5.476 6.686 -3.224 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.638 4.420 -2.918 1.00 0.00 C ATOM 851 CE1 TYR A 58 5.319 6.555 -4.615 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.513 4.279 -4.310 1.00 0.00 C ATOM 853 CZ TYR A 58 4.855 5.345 -5.159 1.00 0.00 C ATOM 854 OH TYR A 58 4.738 5.201 -6.509 1.00 0.00 O ATOM 0 H TYR A 58 6.369 3.562 -1.225 1.00 0.00 H new ATOM 0 HA TYR A 58 7.514 6.182 -0.939 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.755 5.027 -0.359 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.142 6.725 -0.552 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.843 7.613 -2.807 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.337 3.615 -2.265 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.555 7.384 -5.266 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.154 3.350 -4.728 1.00 0.00 H new ATOM 0 HH TYR A 58 4.404 4.303 -6.714 1.00 0.00 H new ATOM 864 N PRO A 59 7.337 6.714 1.583 1.00 0.00 N ATOM 865 CA PRO A 59 7.611 6.895 3.004 1.00 0.00 C ATOM 866 C PRO A 59 6.337 6.755 3.843 1.00 0.00 C ATOM 867 O PRO A 59 5.240 6.610 3.303 1.00 0.00 O ATOM 868 CB PRO A 59 8.218 8.297 3.118 1.00 0.00 C ATOM 869 CG PRO A 59 7.549 9.049 1.970 1.00 0.00 C ATOM 870 CD PRO A 59 7.457 7.981 0.880 1.00 0.00 C ATOM 0 HA PRO A 59 8.290 6.133 3.388 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.000 8.755 4.083 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.303 8.278 3.012 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.566 9.427 2.251 1.00 0.00 H new ATOM 0 HG3 PRO A 59 8.140 9.907 1.648 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.596 8.154 0.234 1.00 0.00 H new ATOM 0 HD3 PRO A 59 8.342 7.994 0.243 1.00 0.00 H new ATOM 878 N SER A 60 6.502 6.798 5.172 1.00 0.00 N ATOM 879 CA SER A 60 5.436 6.611 6.139 1.00 0.00 C ATOM 880 C SER A 60 4.270 7.565 5.892 1.00 0.00 C ATOM 881 O SER A 60 4.463 8.769 5.725 1.00 0.00 O ATOM 882 CB SER A 60 5.951 6.748 7.576 1.00 0.00 C ATOM 883 OG SER A 60 7.272 7.252 7.627 1.00 0.00 O ATOM 0 H SER A 60 7.409 6.969 5.606 1.00 0.00 H new ATOM 0 HA SER A 60 5.066 5.594 6.007 1.00 0.00 H new ATOM 0 HB2 SER A 60 5.290 7.410 8.135 1.00 0.00 H new ATOM 0 HB3 SER A 60 5.916 5.775 8.066 1.00 0.00 H new ATOM 0 HG SER A 60 7.559 7.324 8.561 1.00 0.00 H new ATOM 889 N CYS A 61 3.059 7.003 5.894 1.00 0.00 N ATOM 890 CA CYS A 61 1.822 7.757 5.737 1.00 0.00 C ATOM 891 C CYS A 61 1.329 8.286 7.081 1.00 0.00 C ATOM 892 O CYS A 61 1.801 7.866 8.136 1.00 0.00 O ATOM 893 CB CYS A 61 0.737 6.883 5.099 1.00 0.00 C ATOM 894 SG CYS A 61 -0.435 7.805 4.070 1.00 0.00 S ATOM 0 H CYS A 61 2.913 6.000 6.006 1.00 0.00 H new ATOM 0 HA CYS A 61 2.030 8.604 5.083 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.214 6.115 4.490 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.187 6.369 5.888 1.00 0.00 H new ATOM 899 N SER A 62 0.335 9.174 7.013 1.00 0.00 N ATOM 900 CA SER A 62 -0.456 9.624 8.149 1.00 0.00 C ATOM 901 C SER A 62 -1.729 8.773 8.219 1.00 0.00 C ATOM 902 O SER A 62 -2.022 8.268 9.324 1.00 0.00 O ATOM 903 CB SER A 62 -0.771 11.116 7.995 1.00 0.00 C ATOM 904 OG SER A 62 -1.412 11.608 9.154 1.00 0.00 O ATOM 905 OXT SER A 62 -2.384 8.624 7.161 1.00 0.00 O ATOM 0 H SER A 62 0.053 9.611 6.135 1.00 0.00 H new ATOM 0 HA SER A 62 0.094 9.502 9.082 1.00 0.00 H new ATOM 0 HB2 SER A 62 0.150 11.672 7.818 1.00 0.00 H new ATOM 0 HB3 SER A 62 -1.410 11.271 7.125 1.00 0.00 H new ATOM 0 HG SER A 62 -1.605 12.562 9.041 1.00 0.00 H new TER 911 SER A 62