USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 Single : A 1 CYS N :NH3+ -120:sc= -2.47! (180deg=-4.46!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 90:sc= 1.26 USER MOD Single : A 9 GLN : amide:sc= -0.1 K(o=-0.1,f=-1.8) USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= -0.0709! (180deg=-1.28!) USER MOD Single : A 13 LYS NZ :NH3+ 156:sc= -5.4! (180deg=-6.07!) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.654 USER MOD Single : A 18 THR OG1 : rot 180:sc=-0.00915 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -94:sc= 0.0602 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -127:sc= -2.87! USER MOD Single : A 27 HIS :FLIP no HD1:sc= -5.56 F(o=-7.7!,f=-5.6) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 159:sc=-0.00062 (180deg=-0.127) USER MOD Single : A 33 SER OG : rot 55:sc= 0.373 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.668 -4.708 2.475 1.00 0.00 N ATOM 2 CA CYS A 1 -2.905 -5.927 2.673 1.00 0.00 C ATOM 3 C CYS A 1 -1.780 -5.635 3.670 1.00 0.00 C ATOM 4 O CYS A 1 -1.375 -4.485 3.834 1.00 0.00 O ATOM 5 CB CYS A 1 -2.364 -6.477 1.351 1.00 0.00 C ATOM 6 SG CYS A 1 -0.816 -7.442 1.496 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.657 -4.868 2.755 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.262 -3.946 3.056 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.632 -4.435 1.472 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.555 -6.703 3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.128 -7.108 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.193 -5.643 0.670 1.00 0.00 H new ATOM 11 N THR A 2 -1.311 -6.695 4.311 1.00 0.00 N ATOM 12 CA THR A 2 -0.242 -6.565 5.288 1.00 0.00 C ATOM 13 C THR A 2 0.739 -7.734 5.163 1.00 0.00 C ATOM 14 O THR A 2 1.509 -8.003 6.081 1.00 0.00 O ATOM 15 CB THR A 2 -0.880 -6.455 6.674 1.00 0.00 C ATOM 16 OG1 THR A 2 -1.633 -7.657 6.807 1.00 0.00 O ATOM 17 CG2 THR A 2 -1.933 -5.347 6.747 1.00 0.00 C ATOM 0 H THR A 2 -1.651 -7.647 4.174 1.00 0.00 H new ATOM 0 HA THR A 2 0.347 -5.665 5.112 1.00 0.00 H new ATOM 0 HB THR A 2 -0.104 -6.269 7.416 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.079 -7.669 7.680 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.355 -5.311 7.752 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.469 -4.388 6.514 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.726 -5.551 6.028 1.00 0.00 H new ATOM 25 N THR A 3 0.677 -8.395 4.015 1.00 0.00 N ATOM 26 CA THR A 3 1.551 -9.528 3.758 1.00 0.00 C ATOM 27 C THR A 3 2.958 -9.246 4.286 1.00 0.00 C ATOM 28 O THR A 3 3.423 -9.912 5.210 1.00 0.00 O ATOM 29 CB THR A 3 1.513 -9.822 2.258 1.00 0.00 C ATOM 30 OG1 THR A 3 0.202 -10.337 2.038 1.00 0.00 O ATOM 31 CG2 THR A 3 2.438 -10.976 1.863 1.00 0.00 C ATOM 0 H THR A 3 0.037 -8.168 3.254 1.00 0.00 H new ATOM 0 HA THR A 3 1.212 -10.418 4.288 1.00 0.00 H new ATOM 0 HB THR A 3 1.795 -8.926 1.706 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.408 -9.600 1.827 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.373 -11.143 0.788 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.465 -10.727 2.130 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.136 -11.881 2.390 1.00 0.00 H new ATOM 39 N GLY A 4 3.598 -8.259 3.678 1.00 0.00 N ATOM 40 CA GLY A 4 4.943 -7.881 4.074 1.00 0.00 C ATOM 41 C GLY A 4 5.083 -6.359 4.164 1.00 0.00 C ATOM 42 O GLY A 4 4.304 -5.700 4.850 1.00 0.00 O ATOM 0 H GLY A 4 3.209 -7.709 2.912 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.181 -8.329 5.039 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.661 -8.274 3.354 1.00 0.00 H new ATOM 46 N PRO A 5 6.107 -5.832 3.440 1.00 0.00 N ATOM 47 CA PRO A 5 6.358 -4.402 3.429 1.00 0.00 C ATOM 48 C PRO A 5 5.326 -3.671 2.567 1.00 0.00 C ATOM 49 O PRO A 5 5.510 -2.502 2.230 1.00 0.00 O ATOM 50 CB PRO A 5 7.779 -4.256 2.909 1.00 0.00 C ATOM 51 CG PRO A 5 8.104 -5.565 2.211 1.00 0.00 C ATOM 52 CD PRO A 5 7.049 -6.583 2.615 1.00 0.00 C ATOM 0 HA PRO A 5 6.262 -3.950 4.416 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.858 -3.416 2.219 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.476 -4.065 3.725 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.110 -5.430 1.129 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.098 -5.912 2.494 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.557 -7.011 1.742 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.490 -7.411 3.171 1.00 0.00 H new ATOM 60 N CYS A 6 4.264 -4.389 2.235 1.00 0.00 N ATOM 61 CA CYS A 6 3.203 -3.824 1.419 1.00 0.00 C ATOM 62 C CYS A 6 3.800 -3.417 0.069 1.00 0.00 C ATOM 63 O CYS A 6 3.276 -3.783 -0.980 1.00 0.00 O ATOM 64 CB CYS A 6 2.519 -2.647 2.118 1.00 0.00 C ATOM 65 SG CYS A 6 3.385 -1.044 1.947 1.00 0.00 S ATOM 0 H CYS A 6 4.115 -5.358 2.516 1.00 0.00 H new ATOM 0 HA CYS A 6 2.425 -4.571 1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.510 -2.543 1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.421 -2.880 3.178 1.00 0.00 H new ATOM 70 N CYS A 7 4.888 -2.664 0.142 1.00 0.00 N ATOM 71 CA CYS A 7 5.561 -2.206 -1.060 1.00 0.00 C ATOM 72 C CYS A 7 5.755 -3.404 -1.991 1.00 0.00 C ATOM 73 O CYS A 7 6.368 -4.400 -1.608 1.00 0.00 O ATOM 74 CB CYS A 7 6.889 -1.514 -0.737 1.00 0.00 C ATOM 75 SG CYS A 7 6.848 0.312 -0.838 1.00 0.00 S ATOM 0 H CYS A 7 5.319 -2.360 1.015 1.00 0.00 H new ATOM 0 HA CYS A 7 4.947 -1.456 -1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.197 -1.801 0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.652 -1.885 -1.422 1.00 0.00 H new ATOM 80 N ARG A 8 5.219 -3.270 -3.195 1.00 0.00 N ATOM 81 CA ARG A 8 5.324 -4.330 -4.184 1.00 0.00 C ATOM 82 C ARG A 8 4.497 -5.541 -3.752 1.00 0.00 C ATOM 83 O ARG A 8 4.485 -6.565 -4.434 1.00 0.00 O ATOM 84 CB ARG A 8 6.780 -4.758 -4.379 1.00 0.00 C ATOM 85 CG ARG A 8 6.863 -6.137 -5.034 1.00 0.00 C ATOM 86 CD ARG A 8 6.064 -6.174 -6.340 1.00 0.00 C ATOM 87 NE ARG A 8 5.657 -7.563 -6.646 1.00 0.00 N ATOM 88 CZ ARG A 8 6.463 -8.476 -7.233 1.00 0.00 C ATOM 89 NH1 ARG A 8 7.725 -8.152 -7.581 1.00 0.00 N ATOM 90 NH2 ARG A 8 5.994 -9.689 -7.460 1.00 0.00 N ATOM 0 H ARG A 8 4.710 -2.443 -3.509 1.00 0.00 H new ATOM 0 HA ARG A 8 4.942 -3.943 -5.128 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.298 -4.026 -4.998 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.289 -4.778 -3.415 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.905 -6.386 -5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.480 -6.893 -4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.182 -5.539 -6.255 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.667 -5.775 -7.156 1.00 0.00 H new ATOM 0 HE ARG A 8 4.710 -7.850 -6.399 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.078 -7.212 -7.402 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.326 -8.847 -8.023 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.038 -9.924 -7.193 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.588 -10.391 -7.902 1.00 0.00 H new ATOM 104 N GLN A 9 3.825 -5.388 -2.620 1.00 0.00 N ATOM 105 CA GLN A 9 2.997 -6.458 -2.090 1.00 0.00 C ATOM 106 C GLN A 9 1.593 -5.937 -1.778 1.00 0.00 C ATOM 107 O GLN A 9 0.715 -5.948 -2.641 1.00 0.00 O ATOM 108 CB GLN A 9 3.638 -7.083 -0.850 1.00 0.00 C ATOM 109 CG GLN A 9 4.682 -8.131 -1.241 1.00 0.00 C ATOM 110 CD GLN A 9 4.810 -9.206 -0.162 1.00 0.00 C ATOM 111 OE1 GLN A 9 4.763 -8.938 1.028 1.00 0.00 O ATOM 112 NE2 GLN A 9 4.977 -10.436 -0.640 1.00 0.00 N ATOM 0 H GLN A 9 3.837 -4.539 -2.055 1.00 0.00 H new ATOM 0 HA GLN A 9 2.914 -7.237 -2.848 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.107 -6.305 -0.247 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.868 -7.545 -0.232 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.402 -8.593 -2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.647 -7.648 -1.395 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.007 -10.592 -1.648 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.075 -11.223 0.001 1.00 0.00 H new ATOM 121 N CYS A 10 1.423 -5.489 -0.542 1.00 0.00 N ATOM 122 CA CYS A 10 0.140 -4.965 -0.105 1.00 0.00 C ATOM 123 C CYS A 10 -0.118 -3.650 -0.843 1.00 0.00 C ATOM 124 O CYS A 10 -1.267 -3.256 -1.033 1.00 0.00 O ATOM 125 CB CYS A 10 0.090 -4.787 1.414 1.00 0.00 C ATOM 126 SG CYS A 10 0.781 -6.183 2.375 1.00 0.00 S ATOM 0 H CYS A 10 2.153 -5.478 0.170 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.649 -5.677 -0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.633 -3.879 1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.947 -4.636 1.714 1.00 0.00 H new ATOM 131 N LYS A 11 0.971 -3.008 -1.241 1.00 0.00 N ATOM 132 CA LYS A 11 0.876 -1.746 -1.955 1.00 0.00 C ATOM 133 C LYS A 11 0.584 -2.021 -3.431 1.00 0.00 C ATOM 134 O LYS A 11 1.098 -1.329 -4.308 1.00 0.00 O ATOM 135 CB LYS A 11 2.133 -0.905 -1.723 1.00 0.00 C ATOM 136 CG LYS A 11 3.088 -1.005 -2.915 1.00 0.00 C ATOM 137 CD LYS A 11 2.872 0.154 -3.889 1.00 0.00 C ATOM 138 CE LYS A 11 3.274 -0.241 -5.310 1.00 0.00 C ATOM 139 NZ LYS A 11 3.326 0.951 -6.186 1.00 0.00 N ATOM 0 H LYS A 11 1.923 -3.338 -1.083 1.00 0.00 H new ATOM 0 HA LYS A 11 0.047 -1.152 -1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.854 0.136 -1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.639 -1.242 -0.818 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.119 -1.000 -2.561 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.933 -1.952 -3.431 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.825 0.455 -3.874 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.456 1.016 -3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.247 -0.731 -5.296 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.560 -0.962 -5.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.001 0.784 -6.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.382 1.132 -6.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.632 1.776 -5.632 1.00 0.00 H new ATOM 153 N LEU A 12 -0.241 -3.032 -3.660 1.00 0.00 N ATOM 154 CA LEU A 12 -0.608 -3.406 -5.014 1.00 0.00 C ATOM 155 C LEU A 12 -1.222 -2.198 -5.725 1.00 0.00 C ATOM 156 O LEU A 12 -1.547 -2.267 -6.909 1.00 0.00 O ATOM 157 CB LEU A 12 -1.517 -4.639 -5.003 1.00 0.00 C ATOM 158 CG LEU A 12 -2.796 -4.521 -4.171 1.00 0.00 C ATOM 159 CD1 LEU A 12 -4.035 -4.777 -5.032 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.745 -5.442 -2.951 1.00 0.00 C ATOM 0 H LEU A 12 -0.666 -3.604 -2.930 1.00 0.00 H new ATOM 0 HA LEU A 12 0.277 -3.695 -5.581 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.796 -4.870 -6.031 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.942 -5.487 -4.631 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.868 -3.499 -3.798 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.930 -4.687 -4.417 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.074 -4.046 -5.839 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.984 -5.781 -5.454 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.666 -5.338 -2.378 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.637 -6.476 -3.280 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.895 -5.170 -2.325 1.00 0.00 H new ATOM 172 N LYS A 13 -1.362 -1.118 -4.971 1.00 0.00 N ATOM 173 CA LYS A 13 -1.930 0.105 -5.513 1.00 0.00 C ATOM 174 C LYS A 13 -0.805 0.983 -6.066 1.00 0.00 C ATOM 175 O LYS A 13 0.351 0.837 -5.673 1.00 0.00 O ATOM 176 CB LYS A 13 -2.798 0.804 -4.465 1.00 0.00 C ATOM 177 CG LYS A 13 -1.933 1.467 -3.391 1.00 0.00 C ATOM 178 CD LYS A 13 -1.448 0.441 -2.366 1.00 0.00 C ATOM 179 CE LYS A 13 -2.505 -0.641 -2.131 1.00 0.00 C ATOM 180 NZ LYS A 13 -3.795 -0.030 -1.744 1.00 0.00 N ATOM 0 H LYS A 13 -1.092 -1.064 -3.989 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.597 -0.121 -6.345 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.424 1.555 -4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.469 0.080 -4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.076 1.953 -3.858 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.506 2.246 -2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.523 -0.019 -2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.219 0.942 -1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.634 -1.234 -3.036 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.169 -1.322 -1.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.572 -0.681 -1.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.797 0.158 -0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.925 0.863 -2.260 1.00 0.00 H new ATOM 194 N PRO A 14 -1.194 1.902 -6.991 1.00 0.00 N ATOM 195 CA PRO A 14 -0.233 2.804 -7.600 1.00 0.00 C ATOM 196 C PRO A 14 0.176 3.910 -6.626 1.00 0.00 C ATOM 197 O PRO A 14 0.070 5.093 -6.944 1.00 0.00 O ATOM 198 CB PRO A 14 -0.926 3.335 -8.845 1.00 0.00 C ATOM 199 CG PRO A 14 -2.408 3.075 -8.640 1.00 0.00 C ATOM 200 CD PRO A 14 -2.555 2.103 -7.480 1.00 0.00 C ATOM 0 HA PRO A 14 0.702 2.308 -7.861 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.731 4.399 -8.977 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.561 2.831 -9.740 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.933 4.006 -8.427 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.851 2.659 -9.545 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.200 2.510 -6.701 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.002 1.163 -7.805 1.00 0.00 H new ATOM 208 N ALA A 15 0.634 3.485 -5.458 1.00 0.00 N ATOM 209 CA ALA A 15 1.059 4.425 -4.433 1.00 0.00 C ATOM 210 C ALA A 15 -0.148 5.236 -3.958 1.00 0.00 C ATOM 211 O ALA A 15 -1.247 5.089 -4.492 1.00 0.00 O ATOM 212 CB ALA A 15 2.176 5.312 -4.988 1.00 0.00 C ATOM 0 H ALA A 15 0.720 2.503 -5.198 1.00 0.00 H new ATOM 0 HA ALA A 15 1.460 3.896 -3.569 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.496 6.017 -4.221 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.021 4.690 -5.284 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.808 5.861 -5.855 1.00 0.00 H new ATOM 218 N GLY A 16 0.096 6.070 -2.961 1.00 0.00 N ATOM 219 CA GLY A 16 -0.958 6.904 -2.406 1.00 0.00 C ATOM 220 C GLY A 16 -0.598 7.379 -0.997 1.00 0.00 C ATOM 221 O GLY A 16 -1.435 7.348 -0.095 1.00 0.00 O ATOM 0 H GLY A 16 1.009 6.188 -2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.123 7.766 -3.053 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.892 6.344 -2.377 1.00 0.00 H new ATOM 225 N THR A 17 0.648 7.807 -0.851 1.00 0.00 N ATOM 226 CA THR A 17 1.128 8.288 0.433 1.00 0.00 C ATOM 227 C THR A 17 1.556 7.113 1.315 1.00 0.00 C ATOM 228 O THR A 17 1.407 5.956 0.929 1.00 0.00 O ATOM 229 CB THR A 17 0.027 9.148 1.058 1.00 0.00 C ATOM 230 OG1 THR A 17 -0.495 9.894 -0.038 1.00 0.00 O ATOM 231 CG2 THR A 17 0.583 10.213 2.004 1.00 0.00 C ATOM 0 H THR A 17 1.339 7.830 -1.601 1.00 0.00 H new ATOM 0 HA THR A 17 2.017 8.908 0.317 1.00 0.00 H new ATOM 0 HB THR A 17 -0.669 8.509 1.601 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.216 10.478 0.278 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.239 10.795 2.420 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.132 9.730 2.813 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.253 10.874 1.454 1.00 0.00 H new ATOM 239 N THR A 18 2.080 7.454 2.484 1.00 0.00 N ATOM 240 CA THR A 18 2.532 6.441 3.425 1.00 0.00 C ATOM 241 C THR A 18 1.749 6.546 4.736 1.00 0.00 C ATOM 242 O THR A 18 1.374 7.640 5.153 1.00 0.00 O ATOM 243 CB THR A 18 4.042 6.603 3.603 1.00 0.00 C ATOM 244 OG1 THR A 18 4.529 5.265 3.665 1.00 0.00 O ATOM 245 CG2 THR A 18 4.410 7.196 4.965 1.00 0.00 C ATOM 0 H THR A 18 2.202 8.416 2.801 1.00 0.00 H new ATOM 0 HA THR A 18 2.341 5.436 3.049 1.00 0.00 H new ATOM 0 HB THR A 18 4.435 7.240 2.811 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.502 5.276 3.778 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.493 7.290 5.040 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.952 8.180 5.069 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.047 6.541 5.757 1.00 0.00 H new ATOM 253 N CYS A 19 1.526 5.393 5.348 1.00 0.00 N ATOM 254 CA CYS A 19 0.796 5.340 6.603 1.00 0.00 C ATOM 255 C CYS A 19 -0.304 6.401 6.563 1.00 0.00 C ATOM 256 O CYS A 19 -0.303 7.334 7.365 1.00 0.00 O ATOM 257 CB CYS A 19 1.724 5.526 7.805 1.00 0.00 C ATOM 258 SG CYS A 19 2.391 3.973 8.507 1.00 0.00 S ATOM 0 H CYS A 19 1.838 4.487 4.998 1.00 0.00 H new ATOM 0 HA CYS A 19 0.346 4.355 6.724 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.558 6.161 7.507 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.181 6.058 8.586 1.00 0.00 H new ATOM 263 N TRP A 20 -1.219 6.224 5.620 1.00 0.00 N ATOM 264 CA TRP A 20 -2.324 7.154 5.465 1.00 0.00 C ATOM 265 C TRP A 20 -3.621 6.345 5.418 1.00 0.00 C ATOM 266 O TRP A 20 -4.481 6.495 6.285 1.00 0.00 O ATOM 267 CB TRP A 20 -2.127 8.039 4.231 1.00 0.00 C ATOM 268 CG TRP A 20 -2.855 9.382 4.306 1.00 0.00 C ATOM 269 CD1 TRP A 20 -2.421 10.527 4.850 1.00 0.00 C ATOM 270 CD2 TRP A 20 -4.172 9.675 3.794 1.00 0.00 C ATOM 271 NE1 TRP A 20 -3.358 11.534 4.727 1.00 0.00 N ATOM 272 CE2 TRP A 20 -4.457 10.999 4.064 1.00 0.00 C ATOM 273 CE3 TRP A 20 -5.092 8.850 3.125 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -5.661 11.613 3.702 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -6.292 9.480 2.769 1.00 0.00 C ATOM 276 CH2 TRP A 20 -6.593 10.810 3.034 1.00 0.00 C ATOM 0 H TRP A 20 -1.217 5.450 4.956 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.372 7.839 6.311 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.061 8.222 4.094 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.473 7.499 3.350 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -1.459 10.647 5.325 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.262 12.493 5.061 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -4.890 7.813 2.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.861 12.651 3.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -7.035 8.890 2.252 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -7.542 11.223 2.726 1.00 0.00 H new ATOM 287 N LYS A 21 -3.721 5.505 4.399 1.00 0.00 N ATOM 288 CA LYS A 21 -4.900 4.672 4.229 1.00 0.00 C ATOM 289 C LYS A 21 -6.072 5.542 3.772 1.00 0.00 C ATOM 290 O LYS A 21 -6.439 6.502 4.449 1.00 0.00 O ATOM 291 CB LYS A 21 -5.183 3.878 5.505 1.00 0.00 C ATOM 292 CG LYS A 21 -4.618 2.459 5.406 1.00 0.00 C ATOM 293 CD LYS A 21 -4.496 1.819 6.790 1.00 0.00 C ATOM 294 CE LYS A 21 -5.846 1.275 7.263 1.00 0.00 C ATOM 295 NZ LYS A 21 -6.425 2.157 8.301 1.00 0.00 N ATOM 0 H LYS A 21 -3.005 5.383 3.683 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.733 3.928 3.450 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.743 4.390 6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.258 3.834 5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.265 1.849 4.775 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.639 2.486 4.927 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.765 1.011 6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.126 2.555 7.504 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.531 1.200 6.418 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.720 0.268 7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.341 1.774 8.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.778 2.208 9.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.564 3.110 7.909 1.00 0.00 H new ATOM 309 N THR A 22 -6.629 5.175 2.627 1.00 0.00 N ATOM 310 CA THR A 22 -7.753 5.909 2.072 1.00 0.00 C ATOM 311 C THR A 22 -9.072 5.235 2.454 1.00 0.00 C ATOM 312 O THR A 22 -9.073 4.153 3.038 1.00 0.00 O ATOM 313 CB THR A 22 -7.543 6.023 0.561 1.00 0.00 C ATOM 314 OG1 THR A 22 -7.160 4.709 0.164 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.334 6.888 0.199 1.00 0.00 C ATOM 0 H THR A 22 -6.322 4.378 2.068 1.00 0.00 H new ATOM 0 HA THR A 22 -7.809 6.917 2.484 1.00 0.00 H new ATOM 0 HB THR A 22 -8.438 6.442 0.102 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.182 4.644 0.149 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.232 6.935 -0.885 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.475 7.894 0.594 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.433 6.452 0.630 1.00 0.00 H new ATOM 323 N SER A 23 -10.162 5.903 2.108 1.00 0.00 N ATOM 324 CA SER A 23 -11.486 5.382 2.409 1.00 0.00 C ATOM 325 C SER A 23 -12.043 4.640 1.191 1.00 0.00 C ATOM 326 O SER A 23 -13.230 4.318 1.147 1.00 0.00 O ATOM 327 CB SER A 23 -12.437 6.503 2.828 1.00 0.00 C ATOM 328 OG SER A 23 -12.707 6.479 4.227 1.00 0.00 O ATOM 0 H SER A 23 -10.157 6.800 1.622 1.00 0.00 H new ATOM 0 HA SER A 23 -11.399 4.686 3.244 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.003 7.466 2.559 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.373 6.410 2.277 1.00 0.00 H new ATOM 0 HG SER A 23 -13.317 7.212 4.455 1.00 0.00 H new ATOM 334 N LEU A 24 -11.161 4.390 0.235 1.00 0.00 N ATOM 335 CA LEU A 24 -11.551 3.692 -0.980 1.00 0.00 C ATOM 336 C LEU A 24 -10.812 2.355 -1.053 1.00 0.00 C ATOM 337 O LEU A 24 -11.424 1.316 -1.296 1.00 0.00 O ATOM 338 CB LEU A 24 -11.333 4.583 -2.203 1.00 0.00 C ATOM 339 CG LEU A 24 -10.151 5.553 -2.125 1.00 0.00 C ATOM 340 CD1 LEU A 24 -9.438 5.656 -3.474 1.00 0.00 C ATOM 341 CD2 LEU A 24 -10.596 6.921 -1.605 1.00 0.00 C ATOM 0 H LEU A 24 -10.178 4.658 0.276 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.617 3.467 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.195 3.943 -3.074 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.241 5.161 -2.373 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.431 5.157 -1.409 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.602 6.351 -3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.066 4.674 -3.765 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.137 6.017 -4.228 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.737 7.590 -1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.346 7.339 -2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.022 6.810 -0.608 1.00 0.00 H new ATOM 353 N THR A 25 -9.506 2.424 -0.838 1.00 0.00 N ATOM 354 CA THR A 25 -8.677 1.232 -0.876 1.00 0.00 C ATOM 355 C THR A 25 -7.918 1.066 0.441 1.00 0.00 C ATOM 356 O THR A 25 -8.358 0.335 1.327 1.00 0.00 O ATOM 357 CB THR A 25 -7.760 1.333 -2.098 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.381 0.495 -3.068 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.397 0.681 -1.860 1.00 0.00 C ATOM 0 H THR A 25 -9.002 3.288 -0.637 1.00 0.00 H new ATOM 0 HA THR A 25 -9.284 0.332 -0.979 1.00 0.00 H new ATOM 0 HB THR A 25 -7.621 2.381 -2.363 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.853 0.503 -3.894 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.785 0.780 -2.756 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.899 1.173 -1.025 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.534 -0.375 -1.629 1.00 0.00 H new ATOM 367 N SER A 26 -6.790 1.757 0.530 1.00 0.00 N ATOM 368 CA SER A 26 -5.967 1.696 1.724 1.00 0.00 C ATOM 369 C SER A 26 -4.502 1.949 1.363 1.00 0.00 C ATOM 370 O SER A 26 -3.773 1.018 1.026 1.00 0.00 O ATOM 371 CB SER A 26 -6.115 0.346 2.427 1.00 0.00 C ATOM 372 OG SER A 26 -6.381 -0.708 1.507 1.00 0.00 O ATOM 0 H SER A 26 -6.428 2.362 -0.207 1.00 0.00 H new ATOM 0 HA SER A 26 -6.304 2.472 2.412 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.202 0.123 2.980 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.923 0.404 3.156 1.00 0.00 H new ATOM 0 HG SER A 26 -7.181 -1.197 1.792 1.00 0.00 H new ATOM 378 N HIS A 27 -4.114 3.214 1.445 1.00 0.00 N ATOM 379 CA HIS A 27 -2.750 3.600 1.130 1.00 0.00 C ATOM 380 C HIS A 27 -1.880 3.476 2.382 1.00 0.00 C ATOM 381 O HIS A 27 -2.396 3.328 3.489 1.00 0.00 O ATOM 382 CB HIS A 27 -2.709 5.001 0.517 1.00 0.00 C ATOM 383 CG HIS A 27 -3.513 5.138 -0.753 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.998 6.246 -1.387 1.00 0.00 N flip ATOM 385 CD2 HIS A 27 -3.903 4.052 -1.515 1.00 0.00 C flip ATOM 386 CE1 HIS A 27 -4.647 5.857 -2.477 1.00 0.00 C flip ATOM 387 NE2 HIS A 27 -4.589 4.496 -2.559 1.00 0.00 N flip ATOM 0 H HIS A 27 -4.721 3.984 1.725 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.342 2.925 0.377 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.080 5.718 1.249 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.672 5.265 0.309 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.686 3.017 -1.297 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.140 6.510 -3.183 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.001 3.921 -3.294 1.00 0.00 H new ATOM 396 N TYR A 28 -0.574 3.538 2.166 1.00 0.00 N ATOM 397 CA TYR A 28 0.372 3.435 3.263 1.00 0.00 C ATOM 398 C TYR A 28 1.794 3.210 2.741 1.00 0.00 C ATOM 399 O TYR A 28 2.631 2.641 3.440 1.00 0.00 O ATOM 400 CB TYR A 28 -0.058 2.213 4.078 1.00 0.00 C ATOM 401 CG TYR A 28 -0.415 2.529 5.531 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.476 3.365 5.814 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.322 1.978 6.559 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.813 3.663 7.183 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.015 2.275 7.926 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.065 3.103 8.172 1.00 0.00 C ATOM 407 OH TYR A 28 -1.383 3.384 9.464 1.00 0.00 O ATOM 0 H TYR A 28 -0.149 3.658 1.247 1.00 0.00 H new ATOM 0 HA TYR A 28 0.376 4.351 3.854 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.919 1.752 3.595 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.747 1.478 4.064 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.054 3.796 5.010 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.152 1.324 6.338 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.640 4.316 7.419 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.554 1.849 8.739 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.765 2.914 10.063 1.00 0.00 H new ATOM 417 N CYS A 29 2.021 3.669 1.520 1.00 0.00 N ATOM 418 CA CYS A 29 3.326 3.525 0.898 1.00 0.00 C ATOM 419 C CYS A 29 3.231 4.037 -0.540 1.00 0.00 C ATOM 420 O CYS A 29 2.264 4.706 -0.903 1.00 0.00 O ATOM 421 CB CYS A 29 3.825 2.080 0.956 1.00 0.00 C ATOM 422 SG CYS A 29 2.535 0.838 1.331 1.00 0.00 S ATOM 0 H CYS A 29 1.324 4.141 0.944 1.00 0.00 H new ATOM 0 HA CYS A 29 4.060 4.116 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.283 1.830 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.607 2.011 1.712 1.00 0.00 H new ATOM 427 N THR A 30 4.247 3.705 -1.322 1.00 0.00 N ATOM 428 CA THR A 30 4.291 4.123 -2.714 1.00 0.00 C ATOM 429 C THR A 30 4.520 2.916 -3.626 1.00 0.00 C ATOM 430 O THR A 30 3.901 2.807 -4.683 1.00 0.00 O ATOM 431 CB THR A 30 5.368 5.200 -2.849 1.00 0.00 C ATOM 432 OG1 THR A 30 4.758 6.370 -2.309 1.00 0.00 O ATOM 433 CG2 THR A 30 5.649 5.567 -4.309 1.00 0.00 C ATOM 0 H THR A 30 5.048 3.151 -1.018 1.00 0.00 H new ATOM 0 HA THR A 30 3.340 4.552 -3.029 1.00 0.00 H new ATOM 0 HB THR A 30 6.288 4.855 -2.377 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.389 7.119 -2.355 1.00 0.00 H new ATOM 0 HG21 THR A 30 6.421 6.336 -4.349 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.989 4.683 -4.847 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.737 5.945 -4.771 1.00 0.00 H new ATOM 441 N GLY A 31 5.410 2.040 -3.183 1.00 0.00 N ATOM 442 CA GLY A 31 5.729 0.846 -3.947 1.00 0.00 C ATOM 443 C GLY A 31 7.243 0.688 -4.113 1.00 0.00 C ATOM 444 O GLY A 31 7.876 1.461 -4.831 1.00 0.00 O ATOM 0 H GLY A 31 5.920 2.133 -2.305 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.321 -0.031 -3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.256 0.900 -4.927 1.00 0.00 H new ATOM 448 N LYS A 32 7.778 -0.318 -3.436 1.00 0.00 N ATOM 449 CA LYS A 32 9.205 -0.586 -3.501 1.00 0.00 C ATOM 450 C LYS A 32 9.683 -1.096 -2.140 1.00 0.00 C ATOM 451 O LYS A 32 9.509 -2.270 -1.817 1.00 0.00 O ATOM 452 CB LYS A 32 9.960 0.650 -3.995 1.00 0.00 C ATOM 453 CG LYS A 32 10.067 0.653 -5.521 1.00 0.00 C ATOM 454 CD LYS A 32 9.907 2.069 -6.079 1.00 0.00 C ATOM 455 CE LYS A 32 11.223 2.575 -6.674 1.00 0.00 C ATOM 456 NZ LYS A 32 11.555 1.825 -7.906 1.00 0.00 N ATOM 0 H LYS A 32 7.250 -0.956 -2.841 1.00 0.00 H new ATOM 0 HA LYS A 32 9.415 -1.370 -4.229 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.447 1.552 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.958 0.670 -3.557 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.032 0.246 -5.822 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.301 0.003 -5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.131 2.077 -6.844 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.580 2.742 -5.286 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.143 3.639 -6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.026 2.463 -5.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.219 2.380 -8.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.993 0.916 -7.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.686 1.650 -8.451 1.00 0.00 H new ATOM 470 N SER A 33 10.280 -0.190 -1.380 1.00 0.00 N ATOM 471 CA SER A 33 10.786 -0.535 -0.062 1.00 0.00 C ATOM 472 C SER A 33 10.209 0.419 0.986 1.00 0.00 C ATOM 473 O SER A 33 10.927 1.258 1.529 1.00 0.00 O ATOM 474 CB SER A 33 12.316 -0.493 -0.033 1.00 0.00 C ATOM 475 OG SER A 33 12.823 0.779 -0.422 1.00 0.00 O ATOM 0 H SER A 33 10.425 0.782 -1.651 1.00 0.00 H new ATOM 0 HA SER A 33 10.472 -1.553 0.171 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.666 -0.731 0.972 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.712 -1.260 -0.699 1.00 0.00 H new ATOM 0 HG SER A 33 12.421 1.476 0.137 1.00 0.00 H new ATOM 481 N CYS A 34 8.918 0.258 1.238 1.00 0.00 N ATOM 482 CA CYS A 34 8.236 1.094 2.211 1.00 0.00 C ATOM 483 C CYS A 34 8.226 0.360 3.553 1.00 0.00 C ATOM 484 O CYS A 34 8.843 -0.697 3.691 1.00 0.00 O ATOM 485 CB CYS A 34 6.824 1.461 1.750 1.00 0.00 C ATOM 486 SG CYS A 34 5.803 0.045 1.204 1.00 0.00 S ATOM 0 H CYS A 34 8.327 -0.439 0.785 1.00 0.00 H new ATOM 0 HA CYS A 34 8.769 2.039 2.320 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.310 1.967 2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.899 2.175 0.930 1.00 0.00 H new ATOM 491 N ASP A 35 7.521 0.946 4.507 1.00 0.00 N ATOM 492 CA ASP A 35 7.423 0.362 5.834 1.00 0.00 C ATOM 493 C ASP A 35 6.068 0.721 6.447 1.00 0.00 C ATOM 494 O ASP A 35 5.964 0.926 7.655 1.00 0.00 O ATOM 495 CB ASP A 35 8.517 0.902 6.757 1.00 0.00 C ATOM 496 CG ASP A 35 9.018 -0.087 7.813 1.00 0.00 C ATOM 497 OD1 ASP A 35 8.288 -0.445 8.750 1.00 0.00 O ATOM 498 OD2 ASP A 35 10.229 -0.498 7.644 1.00 0.00 O ATOM 0 H ASP A 35 7.011 1.821 4.388 1.00 0.00 H new ATOM 0 HA ASP A 35 7.535 -0.718 5.735 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.363 1.218 6.147 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.139 1.790 7.263 1.00 0.00 H new ATOM 504 N CYS A 36 5.064 0.786 5.585 1.00 0.00 N ATOM 505 CA CYS A 36 3.719 1.117 6.027 1.00 0.00 C ATOM 506 C CYS A 36 2.732 0.225 5.271 1.00 0.00 C ATOM 507 O CYS A 36 2.569 0.361 4.059 1.00 0.00 O ATOM 508 CB CYS A 36 3.410 2.603 5.833 1.00 0.00 C ATOM 509 SG CYS A 36 3.828 3.668 7.263 1.00 0.00 S ATOM 0 H CYS A 36 5.154 0.615 4.583 1.00 0.00 H new ATOM 0 HA CYS A 36 3.629 0.931 7.097 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.954 2.962 4.959 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.348 2.713 5.614 1.00 0.00 H new ATOM 514 N PRO A 37 2.082 -0.690 6.038 1.00 0.00 N ATOM 515 CA PRO A 37 1.114 -1.603 5.454 1.00 0.00 C ATOM 516 C PRO A 37 -0.198 -0.884 5.139 1.00 0.00 C ATOM 517 O PRO A 37 -0.773 -0.225 6.003 1.00 0.00 O ATOM 518 CB PRO A 37 0.951 -2.713 6.480 1.00 0.00 C ATOM 519 CG PRO A 37 1.474 -2.149 7.791 1.00 0.00 C ATOM 520 CD PRO A 37 2.249 -0.880 7.476 1.00 0.00 C ATOM 0 HA PRO A 37 1.443 -2.008 4.497 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.094 -3.010 6.572 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.510 -3.601 6.186 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.649 -1.934 8.470 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.116 -2.875 8.290 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.860 -0.029 8.035 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.301 -0.982 7.742 1.00 0.00 H new ATOM 528 N LEU A 38 -0.634 -1.035 3.896 1.00 0.00 N ATOM 529 CA LEU A 38 -1.869 -0.406 3.455 1.00 0.00 C ATOM 530 C LEU A 38 -3.030 -1.383 3.652 1.00 0.00 C ATOM 531 O LEU A 38 -3.128 -2.388 2.950 1.00 0.00 O ATOM 532 CB LEU A 38 -1.729 0.100 2.019 1.00 0.00 C ATOM 533 CG LEU A 38 -0.320 0.052 1.424 1.00 0.00 C ATOM 534 CD1 LEU A 38 -0.080 -1.268 0.688 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.061 1.264 0.528 1.00 0.00 C ATOM 0 H LEU A 38 -0.155 -1.583 3.181 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.086 0.475 4.059 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.391 -0.487 1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.082 1.130 1.982 1.00 0.00 H new ATOM 0 HG LEU A 38 0.398 0.099 2.243 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.929 -1.276 0.275 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.193 -2.099 1.384 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.804 -1.371 -0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.947 1.205 0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.784 1.275 -0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.161 2.178 1.114 1.00 0.00 H new ATOM 547 N TYR A 39 -3.882 -1.052 4.612 1.00 0.00 N ATOM 548 CA TYR A 39 -5.034 -1.887 4.911 1.00 0.00 C ATOM 549 C TYR A 39 -4.633 -3.083 5.777 1.00 0.00 C ATOM 550 O TYR A 39 -3.572 -3.672 5.576 1.00 0.00 O ATOM 551 CB TYR A 39 -5.546 -2.397 3.563 1.00 0.00 C ATOM 552 CG TYR A 39 -7.071 -2.439 3.452 1.00 0.00 C ATOM 553 CD1 TYR A 39 -7.837 -1.498 4.109 1.00 0.00 C ATOM 554 CD2 TYR A 39 -7.681 -3.418 2.694 1.00 0.00 C ATOM 555 CE1 TYR A 39 -9.272 -1.538 4.005 1.00 0.00 C ATOM 556 CE2 TYR A 39 -9.117 -3.457 2.589 1.00 0.00 C ATOM 557 CZ TYR A 39 -9.842 -2.515 3.250 1.00 0.00 C ATOM 558 OH TYR A 39 -11.197 -2.552 3.151 1.00 0.00 O ATOM 0 H TYR A 39 -3.798 -0.218 5.193 1.00 0.00 H new ATOM 0 HA TYR A 39 -5.788 -1.320 5.457 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.152 -1.760 2.772 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.152 -3.399 3.392 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -7.360 -0.731 4.701 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -7.082 -4.155 2.180 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -9.883 -0.808 4.515 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -9.607 -4.217 1.999 1.00 0.00 H new ATOM 0 HH TYR A 39 -11.463 -3.302 2.579 1.00 0.00 H new ATOM 568 N PRO A 40 -5.528 -3.415 6.746 1.00 0.00 N ATOM 569 CA PRO A 40 -5.279 -4.530 7.644 1.00 0.00 C ATOM 570 C PRO A 40 -5.502 -5.867 6.932 1.00 0.00 C ATOM 571 O PRO A 40 -6.078 -5.907 5.846 1.00 0.00 O ATOM 572 CB PRO A 40 -6.227 -4.314 8.813 1.00 0.00 C ATOM 573 CG PRO A 40 -7.292 -3.352 8.312 1.00 0.00 C ATOM 574 CD PRO A 40 -6.795 -2.740 7.013 1.00 0.00 C ATOM 0 HA PRO A 40 -4.246 -4.570 7.989 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -6.671 -5.256 9.135 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.700 -3.900 9.672 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.234 -3.876 8.151 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.482 -2.574 9.052 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.507 -2.899 6.203 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.657 -1.663 7.110 1.00 0.00 H new ATOM 582 N GLY A 41 -5.034 -6.928 7.574 1.00 0.00 N ATOM 583 CA GLY A 41 -5.175 -8.261 7.016 1.00 0.00 C ATOM 584 C GLY A 41 -5.389 -9.298 8.121 1.00 0.00 C ATOM 585 O GLY A 41 -4.427 -9.853 8.651 1.00 0.00 O ATOM 0 H GLY A 41 -4.557 -6.891 8.475 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.017 -8.282 6.324 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -4.284 -8.515 6.442 1.00 0.00 H new TER 589 GLY A 41