USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, 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 Set 1.1: A 2 THR OG1 : rot 16:sc= 0.519 USER MOD Set 1.2: A 13 LYS NZ :NH3+ 147:sc= -2.85! (180deg=-7.4!) USER MOD Set 2.1: A 1 CYS SG : rot -11:sc= -14.4! USER MOD Set 2.2: A 10 CYS SG : rot -164:sc= -32.5! USER MOD Single : A 1 CYS N :NH3+ 140:sc= -9.04! (180deg=-13.2!) USER MOD Single : A 3 THR OG1 : rot 22:sc= 0.815 USER MOD Single : A 9 GLN : amide:sc= -0.123 K(o=-0.12,f=-1) USER MOD Single : A 11 LYS NZ :NH3+ 150:sc= 0.882 (180deg=-0.831!) USER MOD Single : A 17 THR OG1 : rot -149:sc= -0.275 USER MOD Single : A 18 THR OG1 : rot -46:sc= -0.556 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -171:sc= 0.667 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 -129:sc= -0.751 USER MOD Single : A 27 HIS : no HD1:sc= -3.24 X(o=-3.2,f=-2.8) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0248 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.146 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.748 -3.862 6.090 1.00 0.00 N ATOM 2 CA CYS A 1 -0.900 -4.290 4.991 1.00 0.00 C ATOM 3 C CYS A 1 -1.742 -5.139 4.035 1.00 0.00 C ATOM 4 O CYS A 1 -2.967 -5.033 4.022 1.00 0.00 O ATOM 5 CB CYS A 1 0.334 -5.046 5.489 1.00 0.00 C ATOM 6 SG CYS A 1 1.780 -4.981 4.368 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.214 -3.913 6.981 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.059 -2.883 5.928 1.00 0.00 H new ATOM 0 H3 CYS A 1 -2.580 -4.484 6.149 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.521 -3.416 4.461 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.625 -4.640 6.458 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.063 -6.090 5.649 1.00 0.00 H new ATOM 0 HG CYS A 1 1.418 -4.490 3.220 1.00 0.00 H new ATOM 11 N THR A 2 -1.050 -5.961 3.259 1.00 0.00 N ATOM 12 CA THR A 2 -1.719 -6.827 2.304 1.00 0.00 C ATOM 13 C THR A 2 -0.866 -8.067 2.020 1.00 0.00 C ATOM 14 O THR A 2 -1.294 -8.966 1.298 1.00 0.00 O ATOM 15 CB THR A 2 -2.027 -6.003 1.053 1.00 0.00 C ATOM 16 OG1 THR A 2 -3.307 -5.435 1.319 1.00 0.00 O ATOM 17 CG2 THR A 2 -2.256 -6.876 -0.183 1.00 0.00 C ATOM 0 H THR A 2 -0.034 -6.045 3.273 1.00 0.00 H new ATOM 0 HA THR A 2 -2.661 -7.203 2.703 1.00 0.00 H new ATOM 0 HB THR A 2 -1.205 -5.313 0.862 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.507 -5.512 2.275 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.471 -6.241 -1.042 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.362 -7.466 -0.382 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.099 -7.544 -0.006 1.00 0.00 H new ATOM 25 N THR A 3 0.322 -8.074 2.603 1.00 0.00 N ATOM 26 CA THR A 3 1.239 -9.186 2.422 1.00 0.00 C ATOM 27 C THR A 3 2.431 -9.057 3.372 1.00 0.00 C ATOM 28 O THR A 3 2.472 -9.709 4.415 1.00 0.00 O ATOM 29 CB THR A 3 1.640 -9.234 0.947 1.00 0.00 C ATOM 30 OG1 THR A 3 0.621 -10.018 0.333 1.00 0.00 O ATOM 31 CG2 THR A 3 2.921 -10.038 0.713 1.00 0.00 C ATOM 0 H THR A 3 0.672 -7.326 3.202 1.00 0.00 H new ATOM 0 HA THR A 3 0.764 -10.134 2.675 1.00 0.00 H new ATOM 0 HB THR A 3 1.777 -8.218 0.577 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.184 -10.004 0.892 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.160 -10.040 -0.350 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.742 -9.585 1.269 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.775 -11.063 1.054 1.00 0.00 H new ATOM 39 N GLY A 4 3.370 -8.211 2.979 1.00 0.00 N ATOM 40 CA GLY A 4 4.560 -7.988 3.784 1.00 0.00 C ATOM 41 C GLY A 4 4.891 -6.497 3.869 1.00 0.00 C ATOM 42 O GLY A 4 4.212 -5.745 4.569 1.00 0.00 O ATOM 0 H GLY A 4 3.332 -7.671 2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.406 -8.388 4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.403 -8.527 3.352 1.00 0.00 H new ATOM 46 N PRO A 5 5.962 -6.102 3.130 1.00 0.00 N ATOM 47 CA PRO A 5 6.391 -4.713 3.117 1.00 0.00 C ATOM 48 C PRO A 5 5.447 -3.856 2.271 1.00 0.00 C ATOM 49 O PRO A 5 5.612 -2.640 2.190 1.00 0.00 O ATOM 50 CB PRO A 5 7.811 -4.747 2.573 1.00 0.00 C ATOM 51 CG PRO A 5 7.958 -6.085 1.871 1.00 0.00 C ATOM 52 CD PRO A 5 6.789 -6.963 2.290 1.00 0.00 C ATOM 0 HA PRO A 5 6.367 -4.255 4.106 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.984 -3.922 1.881 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.540 -4.646 3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.965 -5.950 0.789 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.904 -6.555 2.140 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.234 -7.323 1.424 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.130 -7.842 2.838 1.00 0.00 H new ATOM 60 N CYS A 6 4.478 -4.524 1.663 1.00 0.00 N ATOM 61 CA CYS A 6 3.508 -3.838 0.826 1.00 0.00 C ATOM 62 C CYS A 6 4.243 -3.252 -0.380 1.00 0.00 C ATOM 63 O CYS A 6 3.864 -3.499 -1.524 1.00 0.00 O ATOM 64 CB CYS A 6 2.746 -2.766 1.608 1.00 0.00 C ATOM 65 SG CYS A 6 3.572 -1.134 1.677 1.00 0.00 S ATOM 0 H CYS A 6 4.344 -5.533 1.733 1.00 0.00 H new ATOM 0 HA CYS A 6 2.755 -4.546 0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.761 -2.640 1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.589 -3.122 2.626 1.00 0.00 H new ATOM 70 N CYS A 7 5.281 -2.483 -0.084 1.00 0.00 N ATOM 71 CA CYS A 7 6.073 -1.858 -1.131 1.00 0.00 C ATOM 72 C CYS A 7 6.476 -2.938 -2.138 1.00 0.00 C ATOM 73 O CYS A 7 7.624 -3.379 -2.152 1.00 0.00 O ATOM 74 CB CYS A 7 7.290 -1.128 -0.559 1.00 0.00 C ATOM 75 SG CYS A 7 7.183 0.699 -0.614 1.00 0.00 S ATOM 0 H CYS A 7 5.592 -2.278 0.866 1.00 0.00 H new ATOM 0 HA CYS A 7 5.478 -1.096 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.430 -1.439 0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.177 -1.443 -1.109 1.00 0.00 H new ATOM 80 N ARG A 8 5.509 -3.333 -2.952 1.00 0.00 N ATOM 81 CA ARG A 8 5.748 -4.352 -3.960 1.00 0.00 C ATOM 82 C ARG A 8 5.030 -5.648 -3.584 1.00 0.00 C ATOM 83 O ARG A 8 4.855 -6.532 -4.422 1.00 0.00 O ATOM 84 CB ARG A 8 7.245 -4.632 -4.114 1.00 0.00 C ATOM 85 CG ARG A 8 7.491 -5.756 -5.123 1.00 0.00 C ATOM 86 CD ARG A 8 7.064 -5.332 -6.530 1.00 0.00 C ATOM 87 NE ARG A 8 8.235 -5.327 -7.435 1.00 0.00 N ATOM 88 CZ ARG A 8 8.152 -5.271 -8.780 1.00 0.00 C ATOM 89 NH1 ARG A 8 6.948 -5.213 -9.391 1.00 0.00 N ATOM 90 NH2 ARG A 8 9.264 -5.273 -9.491 1.00 0.00 N ATOM 0 H ARG A 8 4.558 -2.966 -2.934 1.00 0.00 H new ATOM 0 HA ARG A 8 5.360 -3.980 -4.908 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.756 -3.727 -4.441 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.669 -4.906 -3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.548 -6.023 -5.125 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.938 -6.646 -4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.304 -6.015 -6.909 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.614 -4.340 -6.499 1.00 0.00 H new ATOM 0 HE ARG A 8 9.164 -5.369 -7.015 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.093 -5.211 -8.834 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.894 -5.171 -10.409 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.169 -5.316 -9.022 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.218 -5.231 -10.509 1.00 0.00 H new ATOM 104 N GLN A 9 4.631 -5.722 -2.323 1.00 0.00 N ATOM 105 CA GLN A 9 3.934 -6.897 -1.826 1.00 0.00 C ATOM 106 C GLN A 9 2.938 -6.500 -0.734 1.00 0.00 C ATOM 107 O GLN A 9 3.166 -6.766 0.445 1.00 0.00 O ATOM 108 CB GLN A 9 4.923 -7.944 -1.312 1.00 0.00 C ATOM 109 CG GLN A 9 5.382 -8.867 -2.443 1.00 0.00 C ATOM 110 CD GLN A 9 5.777 -10.242 -1.902 1.00 0.00 C ATOM 111 OE1 GLN A 9 4.949 -11.101 -1.651 1.00 0.00 O ATOM 112 NE2 GLN A 9 7.087 -10.402 -1.735 1.00 0.00 N ATOM 0 H GLN A 9 4.777 -4.988 -1.630 1.00 0.00 H new ATOM 0 HA GLN A 9 3.380 -7.344 -2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.787 -7.447 -0.870 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.456 -8.534 -0.523 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.582 -8.976 -3.175 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.230 -8.419 -2.962 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.727 -9.642 -1.965 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.451 -11.285 -1.377 1.00 0.00 H new ATOM 121 N CYS A 10 1.855 -5.872 -1.166 1.00 0.00 N ATOM 122 CA CYS A 10 0.823 -5.437 -0.239 1.00 0.00 C ATOM 123 C CYS A 10 0.462 -3.987 -0.571 1.00 0.00 C ATOM 124 O CYS A 10 -0.541 -3.466 -0.082 1.00 0.00 O ATOM 125 CB CYS A 10 1.265 -5.596 1.216 1.00 0.00 C ATOM 126 SG CYS A 10 0.685 -4.277 2.344 1.00 0.00 S ATOM 0 H CYS A 10 1.669 -5.654 -2.145 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.060 -6.066 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.906 -6.556 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.354 -5.629 1.248 1.00 0.00 H new ATOM 0 HG CYS A 10 1.380 -4.309 3.442 1.00 0.00 H new ATOM 131 N LYS A 11 1.296 -3.376 -1.399 1.00 0.00 N ATOM 132 CA LYS A 11 1.077 -1.998 -1.800 1.00 0.00 C ATOM 133 C LYS A 11 0.609 -1.963 -3.255 1.00 0.00 C ATOM 134 O LYS A 11 0.757 -0.950 -3.936 1.00 0.00 O ATOM 135 CB LYS A 11 2.327 -1.157 -1.537 1.00 0.00 C ATOM 136 CG LYS A 11 3.233 -1.122 -2.769 1.00 0.00 C ATOM 137 CD LYS A 11 3.067 0.192 -3.536 1.00 0.00 C ATOM 138 CE LYS A 11 3.445 0.019 -5.009 1.00 0.00 C ATOM 139 NZ LYS A 11 2.392 -0.732 -5.730 1.00 0.00 N ATOM 0 H LYS A 11 2.125 -3.811 -1.803 1.00 0.00 H new ATOM 0 HA LYS A 11 0.287 -1.549 -1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.036 -0.142 -1.266 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.875 -1.569 -0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.273 -1.240 -2.463 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.996 -1.961 -3.423 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.035 0.534 -3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.692 0.962 -3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.585 0.996 -5.472 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.395 -0.510 -5.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.368 -0.428 -6.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.598 -1.750 -5.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.469 -0.546 -5.289 1.00 0.00 H new ATOM 153 N LEU A 12 0.050 -3.084 -3.690 1.00 0.00 N ATOM 154 CA LEU A 12 -0.442 -3.195 -5.054 1.00 0.00 C ATOM 155 C LEU A 12 -1.039 -1.854 -5.486 1.00 0.00 C ATOM 156 O LEU A 12 -1.030 -1.521 -6.671 1.00 0.00 O ATOM 157 CB LEU A 12 -1.414 -4.369 -5.179 1.00 0.00 C ATOM 158 CG LEU A 12 -2.511 -4.449 -4.114 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.712 -3.583 -4.498 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.911 -5.902 -3.847 1.00 0.00 C ATOM 0 H LEU A 12 -0.073 -3.923 -3.123 1.00 0.00 H new ATOM 0 HA LEU A 12 0.377 -3.416 -5.738 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.889 -4.319 -6.159 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.840 -5.295 -5.151 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.113 -4.049 -3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.477 -3.658 -3.725 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.395 -2.545 -4.596 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.121 -3.929 -5.447 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.692 -5.931 -3.087 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.284 -6.352 -4.767 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.043 -6.460 -3.497 1.00 0.00 H new ATOM 172 N LYS A 13 -1.543 -1.122 -4.504 1.00 0.00 N ATOM 173 CA LYS A 13 -2.143 0.174 -4.769 1.00 0.00 C ATOM 174 C LYS A 13 -1.234 0.969 -5.709 1.00 0.00 C ATOM 175 O LYS A 13 -0.032 0.719 -5.776 1.00 0.00 O ATOM 176 CB LYS A 13 -2.454 0.898 -3.458 1.00 0.00 C ATOM 177 CG LYS A 13 -3.174 -0.030 -2.478 1.00 0.00 C ATOM 178 CD LYS A 13 -2.172 -0.787 -1.605 1.00 0.00 C ATOM 179 CE LYS A 13 -2.467 -2.288 -1.609 1.00 0.00 C ATOM 180 NZ LYS A 13 -3.063 -2.704 -0.319 1.00 0.00 N ATOM 0 H LYS A 13 -1.548 -1.402 -3.523 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.101 0.054 -5.276 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.529 1.259 -3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.073 1.772 -3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.845 0.552 -1.847 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.791 -0.740 -3.030 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.160 -0.611 -1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.214 -0.407 -0.584 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.148 -2.528 -2.425 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.547 -2.845 -1.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.736 -3.480 -0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.311 -3.027 0.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.561 -1.898 0.109 1.00 0.00 H new ATOM 194 N PRO A 14 -1.860 1.937 -6.432 1.00 0.00 N ATOM 195 CA PRO A 14 -1.121 2.770 -7.364 1.00 0.00 C ATOM 196 C PRO A 14 -0.286 3.816 -6.624 1.00 0.00 C ATOM 197 O PRO A 14 -0.063 4.913 -7.134 1.00 0.00 O ATOM 198 CB PRO A 14 -2.179 3.385 -8.267 1.00 0.00 C ATOM 199 CG PRO A 14 -3.496 3.244 -7.520 1.00 0.00 C ATOM 200 CD PRO A 14 -3.282 2.262 -6.380 1.00 0.00 C ATOM 0 HA PRO A 14 -0.396 2.204 -7.949 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.957 4.432 -8.473 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.218 2.873 -9.228 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.822 4.210 -7.135 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.278 2.887 -8.190 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.552 2.704 -5.421 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.897 1.371 -6.505 1.00 0.00 H new ATOM 208 N ALA A 15 0.154 3.439 -5.432 1.00 0.00 N ATOM 209 CA ALA A 15 0.960 4.331 -4.615 1.00 0.00 C ATOM 210 C ALA A 15 0.039 5.260 -3.823 1.00 0.00 C ATOM 211 O ALA A 15 -1.071 5.562 -4.260 1.00 0.00 O ATOM 212 CB ALA A 15 1.935 5.100 -5.509 1.00 0.00 C ATOM 0 H ALA A 15 -0.032 2.528 -5.012 1.00 0.00 H new ATOM 0 HA ALA A 15 1.553 3.764 -3.897 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.540 5.769 -4.897 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.585 4.396 -6.028 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.375 5.684 -6.240 1.00 0.00 H new ATOM 218 N GLY A 16 0.533 5.689 -2.670 1.00 0.00 N ATOM 219 CA GLY A 16 -0.232 6.578 -1.812 1.00 0.00 C ATOM 220 C GLY A 16 0.499 6.827 -0.492 1.00 0.00 C ATOM 221 O GLY A 16 0.264 6.128 0.494 1.00 0.00 O ATOM 0 H GLY A 16 1.454 5.437 -2.310 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.401 7.526 -2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.212 6.144 -1.613 1.00 0.00 H new ATOM 225 N THR A 17 1.371 7.825 -0.513 1.00 0.00 N ATOM 226 CA THR A 17 2.137 8.175 0.671 1.00 0.00 C ATOM 227 C THR A 17 2.696 6.916 1.337 1.00 0.00 C ATOM 228 O THR A 17 2.587 5.819 0.789 1.00 0.00 O ATOM 229 CB THR A 17 1.235 9.000 1.592 1.00 0.00 C ATOM 230 OG1 THR A 17 0.693 10.004 0.738 1.00 0.00 O ATOM 231 CG2 THR A 17 2.028 9.786 2.636 1.00 0.00 C ATOM 0 H THR A 17 1.564 8.402 -1.332 1.00 0.00 H new ATOM 0 HA THR A 17 3.005 8.782 0.414 1.00 0.00 H new ATOM 0 HB THR A 17 0.528 8.340 2.095 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.528 10.820 1.256 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.341 10.354 3.263 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.598 9.094 3.256 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.711 10.471 2.134 1.00 0.00 H new ATOM 239 N THR A 18 3.282 7.114 2.507 1.00 0.00 N ATOM 240 CA THR A 18 3.858 6.010 3.253 1.00 0.00 C ATOM 241 C THR A 18 3.026 5.718 4.503 1.00 0.00 C ATOM 242 O THR A 18 3.425 4.915 5.345 1.00 0.00 O ATOM 243 CB THR A 18 5.316 6.354 3.560 1.00 0.00 C ATOM 244 OG1 THR A 18 5.899 5.107 3.928 1.00 0.00 O ATOM 245 CG2 THR A 18 5.462 7.218 4.816 1.00 0.00 C ATOM 0 H THR A 18 3.370 8.025 2.958 1.00 0.00 H new ATOM 0 HA THR A 18 3.843 5.090 2.669 1.00 0.00 H new ATOM 0 HB THR A 18 5.752 6.875 2.707 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.308 4.642 4.557 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.516 7.433 4.989 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.918 8.153 4.680 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.055 6.684 5.675 1.00 0.00 H new ATOM 253 N CYS A 19 1.886 6.388 4.586 1.00 0.00 N ATOM 254 CA CYS A 19 0.994 6.212 5.719 1.00 0.00 C ATOM 255 C CYS A 19 -0.140 7.232 5.602 1.00 0.00 C ATOM 256 O CYS A 19 -0.135 8.253 6.286 1.00 0.00 O ATOM 257 CB CYS A 19 1.740 6.338 7.050 1.00 0.00 C ATOM 258 SG CYS A 19 2.338 4.756 7.748 1.00 0.00 S ATOM 0 H CYS A 19 1.559 7.054 3.886 1.00 0.00 H new ATOM 0 HA CYS A 19 0.577 5.205 5.704 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.593 7.003 6.911 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.081 6.813 7.776 1.00 0.00 H new ATOM 263 N TRP A 20 -1.086 6.919 4.728 1.00 0.00 N ATOM 264 CA TRP A 20 -2.224 7.795 4.512 1.00 0.00 C ATOM 265 C TRP A 20 -3.493 7.024 4.883 1.00 0.00 C ATOM 266 O TRP A 20 -4.148 7.341 5.875 1.00 0.00 O ATOM 267 CB TRP A 20 -2.245 8.323 3.075 1.00 0.00 C ATOM 268 CG TRP A 20 -2.427 9.838 2.971 1.00 0.00 C ATOM 269 CD1 TRP A 20 -2.012 10.653 1.993 1.00 0.00 C ATOM 270 CD2 TRP A 20 -3.092 10.692 3.926 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.360 11.965 2.245 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.038 11.989 3.458 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.719 10.378 5.146 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -3.592 13.075 4.145 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.268 11.475 5.820 1.00 0.00 C ATOM 276 CH2 TRP A 20 -4.221 12.786 5.362 1.00 0.00 C ATOM 0 H TRP A 20 -1.087 6.071 4.162 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.155 8.679 5.147 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.313 8.045 2.583 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -3.052 7.832 2.530 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -1.473 10.325 1.117 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.157 12.769 1.651 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -3.772 9.371 5.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -3.537 14.082 3.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -4.763 11.289 6.762 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -4.668 13.579 5.943 1.00 0.00 H new ATOM 287 N LYS A 21 -3.800 6.026 4.068 1.00 0.00 N ATOM 288 CA LYS A 21 -4.979 5.207 4.299 1.00 0.00 C ATOM 289 C LYS A 21 -6.217 5.950 3.795 1.00 0.00 C ATOM 290 O LYS A 21 -6.480 7.078 4.208 1.00 0.00 O ATOM 291 CB LYS A 21 -5.065 4.796 5.771 1.00 0.00 C ATOM 292 CG LYS A 21 -6.465 5.054 6.332 1.00 0.00 C ATOM 293 CD LYS A 21 -6.525 6.400 7.058 1.00 0.00 C ATOM 294 CE LYS A 21 -7.542 6.361 8.200 1.00 0.00 C ATOM 295 NZ LYS A 21 -7.020 7.080 9.383 1.00 0.00 N ATOM 0 H LYS A 21 -3.254 5.765 3.247 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.914 4.277 3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.818 3.739 5.872 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.329 5.352 6.351 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.194 5.041 5.521 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.739 4.253 7.019 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.540 6.649 7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.795 7.186 6.353 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.479 6.814 7.876 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.762 5.327 8.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.723 7.044 10.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.138 6.631 9.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.832 8.072 9.132 1.00 0.00 H new ATOM 309 N THR A 22 -6.945 5.286 2.910 1.00 0.00 N ATOM 310 CA THR A 22 -8.150 5.869 2.345 1.00 0.00 C ATOM 311 C THR A 22 -9.344 5.632 3.272 1.00 0.00 C ATOM 312 O THR A 22 -9.336 6.066 4.422 1.00 0.00 O ATOM 313 CB THR A 22 -8.345 5.286 0.943 1.00 0.00 C ATOM 314 OG1 THR A 22 -8.598 3.903 1.173 1.00 0.00 O ATOM 315 CG2 THR A 22 -7.054 5.295 0.120 1.00 0.00 C ATOM 0 H THR A 22 -6.724 4.350 2.570 1.00 0.00 H new ATOM 0 HA THR A 22 -8.059 6.951 2.254 1.00 0.00 H new ATOM 0 HB THR A 22 -9.115 5.853 0.419 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.595 3.423 0.318 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.248 4.871 -0.865 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.699 6.320 0.011 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.295 4.700 0.628 1.00 0.00 H new ATOM 323 N SER A 23 -10.340 4.940 2.737 1.00 0.00 N ATOM 324 CA SER A 23 -11.536 4.639 3.502 1.00 0.00 C ATOM 325 C SER A 23 -12.042 3.237 3.156 1.00 0.00 C ATOM 326 O SER A 23 -13.177 2.886 3.471 1.00 0.00 O ATOM 327 CB SER A 23 -12.633 5.677 3.242 1.00 0.00 C ATOM 328 OG SER A 23 -12.818 6.546 4.354 1.00 0.00 O ATOM 0 H SER A 23 -10.342 4.580 1.783 1.00 0.00 H new ATOM 0 HA SER A 23 -11.281 4.675 4.561 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.375 6.265 2.361 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.570 5.167 3.021 1.00 0.00 H new ATOM 0 HG SER A 23 -13.524 7.194 4.149 1.00 0.00 H new ATOM 334 N LEU A 24 -11.172 2.472 2.512 1.00 0.00 N ATOM 335 CA LEU A 24 -11.514 1.116 2.121 1.00 0.00 C ATOM 336 C LEU A 24 -10.234 0.352 1.775 1.00 0.00 C ATOM 337 O LEU A 24 -9.819 -0.536 2.519 1.00 0.00 O ATOM 338 CB LEU A 24 -12.545 1.130 0.990 1.00 0.00 C ATOM 339 CG LEU A 24 -12.666 -0.161 0.177 1.00 0.00 C ATOM 340 CD1 LEU A 24 -13.978 -0.883 0.485 1.00 0.00 C ATOM 341 CD2 LEU A 24 -12.503 0.117 -1.320 1.00 0.00 C ATOM 0 H LEU A 24 -10.231 2.766 2.252 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.988 0.588 2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -13.521 1.360 1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.296 1.943 0.308 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.855 -0.827 0.472 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.038 -1.797 -0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -14.015 -1.134 1.545 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.818 -0.234 0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.593 -0.817 -1.875 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.277 0.810 -1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.522 0.555 -1.504 1.00 0.00 H new ATOM 353 N THR A 25 -9.646 0.722 0.648 1.00 0.00 N ATOM 354 CA THR A 25 -8.423 0.081 0.195 1.00 0.00 C ATOM 355 C THR A 25 -7.338 0.186 1.269 1.00 0.00 C ATOM 356 O THR A 25 -6.739 -0.818 1.650 1.00 0.00 O ATOM 357 CB THR A 25 -8.022 0.716 -1.137 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.430 -0.238 -2.114 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.504 0.802 -1.312 1.00 0.00 C ATOM 0 H THR A 25 -9.994 1.458 0.034 1.00 0.00 H new ATOM 0 HA THR A 25 -8.573 -0.986 0.031 1.00 0.00 H new ATOM 0 HB THR A 25 -8.453 1.715 -1.206 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.209 0.095 -3.009 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.274 1.260 -2.274 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.079 1.407 -0.511 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.076 -0.200 -1.276 1.00 0.00 H new ATOM 367 N SER A 26 -7.120 1.410 1.728 1.00 0.00 N ATOM 368 CA SER A 26 -6.118 1.658 2.749 1.00 0.00 C ATOM 369 C SER A 26 -4.737 1.796 2.107 1.00 0.00 C ATOM 370 O SER A 26 -4.035 0.804 1.914 1.00 0.00 O ATOM 371 CB SER A 26 -6.107 0.540 3.794 1.00 0.00 C ATOM 372 OG SER A 26 -7.417 0.238 4.267 1.00 0.00 O ATOM 0 H SER A 26 -7.621 2.240 1.411 1.00 0.00 H new ATOM 0 HA SER A 26 -6.371 2.590 3.255 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.662 -0.356 3.361 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.477 0.835 4.634 1.00 0.00 H new ATOM 0 HG SER A 26 -7.421 0.247 5.247 1.00 0.00 H new ATOM 378 N HIS A 27 -4.387 3.035 1.792 1.00 0.00 N ATOM 379 CA HIS A 27 -3.103 3.317 1.174 1.00 0.00 C ATOM 380 C HIS A 27 -1.977 2.974 2.152 1.00 0.00 C ATOM 381 O HIS A 27 -1.762 1.806 2.473 1.00 0.00 O ATOM 382 CB HIS A 27 -3.040 4.765 0.684 1.00 0.00 C ATOM 383 CG HIS A 27 -3.869 5.030 -0.552 1.00 0.00 C ATOM 384 ND1 HIS A 27 -4.205 4.038 -1.457 1.00 0.00 N ATOM 385 CD2 HIS A 27 -4.428 6.183 -1.018 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.930 4.583 -2.423 1.00 0.00 C ATOM 387 NE2 HIS A 27 -5.067 5.912 -2.150 1.00 0.00 N ATOM 0 H HIS A 27 -4.971 3.855 1.954 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.976 2.690 0.291 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.377 5.424 1.484 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.002 5.023 0.475 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.362 7.152 -0.546 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.341 4.065 -3.277 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.576 6.587 -2.721 1.00 0.00 H new ATOM 396 N TYR A 28 -1.289 4.014 2.601 1.00 0.00 N ATOM 397 CA TYR A 28 -0.191 3.838 3.536 1.00 0.00 C ATOM 398 C TYR A 28 0.970 3.085 2.883 1.00 0.00 C ATOM 399 O TYR A 28 1.499 2.133 3.456 1.00 0.00 O ATOM 400 CB TYR A 28 -0.746 2.996 4.685 1.00 0.00 C ATOM 401 CG TYR A 28 -0.976 3.781 5.977 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.950 4.757 6.029 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.207 3.515 7.093 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.165 5.497 7.245 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.422 4.254 8.310 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.390 5.209 8.326 1.00 0.00 C ATOM 407 OH TYR A 28 -1.593 5.907 9.475 1.00 0.00 O ATOM 0 H TYR A 28 -1.471 4.982 2.334 1.00 0.00 H new ATOM 0 HA TYR A 28 0.186 4.804 3.870 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.689 2.548 4.371 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.056 2.177 4.888 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.552 4.966 5.157 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.556 2.752 7.053 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.924 6.263 7.298 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.172 4.054 9.190 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.969 5.594 10.163 1.00 0.00 H new ATOM 417 N CYS A 29 1.333 3.538 1.691 1.00 0.00 N ATOM 418 CA CYS A 29 2.422 2.919 0.954 1.00 0.00 C ATOM 419 C CYS A 29 2.584 3.661 -0.375 1.00 0.00 C ATOM 420 O CYS A 29 1.720 4.445 -0.761 1.00 0.00 O ATOM 421 CB CYS A 29 2.185 1.421 0.747 1.00 0.00 C ATOM 422 SG CYS A 29 3.704 0.403 0.712 1.00 0.00 S ATOM 0 H CYS A 29 0.892 4.327 1.218 1.00 0.00 H new ATOM 0 HA CYS A 29 3.345 2.998 1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.538 1.056 1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.647 1.278 -0.190 1.00 0.00 H new ATOM 427 N THR A 30 3.700 3.385 -1.035 1.00 0.00 N ATOM 428 CA THR A 30 3.987 4.016 -2.312 1.00 0.00 C ATOM 429 C THR A 30 4.439 2.971 -3.335 1.00 0.00 C ATOM 430 O THR A 30 3.822 2.820 -4.386 1.00 0.00 O ATOM 431 CB THR A 30 5.021 5.118 -2.073 1.00 0.00 C ATOM 432 OG1 THR A 30 4.309 6.109 -1.335 1.00 0.00 O ATOM 433 CG2 THR A 30 5.425 5.834 -3.363 1.00 0.00 C ATOM 0 H THR A 30 4.415 2.734 -0.710 1.00 0.00 H new ATOM 0 HA THR A 30 3.093 4.474 -2.736 1.00 0.00 H new ATOM 0 HB THR A 30 5.906 4.688 -1.605 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.906 6.860 -1.136 1.00 0.00 H new ATOM 0 HG21 THR A 30 6.160 6.606 -3.136 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.857 5.115 -4.058 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.546 6.293 -3.815 1.00 0.00 H new ATOM 441 N GLY A 31 5.513 2.277 -2.986 1.00 0.00 N ATOM 442 CA GLY A 31 6.054 1.250 -3.861 1.00 0.00 C ATOM 443 C GLY A 31 7.556 1.069 -3.629 1.00 0.00 C ATOM 444 O GLY A 31 8.348 1.956 -3.944 1.00 0.00 O ATOM 0 H GLY A 31 6.022 2.405 -2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.538 0.306 -3.683 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.873 1.521 -4.901 1.00 0.00 H new ATOM 448 N LYS A 32 7.902 -0.086 -3.080 1.00 0.00 N ATOM 449 CA LYS A 32 9.295 -0.395 -2.802 1.00 0.00 C ATOM 450 C LYS A 32 9.698 0.242 -1.470 1.00 0.00 C ATOM 451 O LYS A 32 9.921 -0.461 -0.485 1.00 0.00 O ATOM 452 CB LYS A 32 10.182 0.024 -3.977 1.00 0.00 C ATOM 453 CG LYS A 32 11.650 0.098 -3.556 1.00 0.00 C ATOM 454 CD LYS A 32 12.000 1.489 -3.026 1.00 0.00 C ATOM 455 CE LYS A 32 13.398 1.914 -3.479 1.00 0.00 C ATOM 456 NZ LYS A 32 14.134 2.548 -2.363 1.00 0.00 N ATOM 0 H LYS A 32 7.242 -0.819 -2.820 1.00 0.00 H new ATOM 0 HA LYS A 32 9.433 -1.471 -2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.070 -0.689 -4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.859 0.994 -4.354 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.849 -0.648 -2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.288 -0.142 -4.406 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.264 2.212 -3.379 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.951 1.490 -1.937 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.950 1.046 -3.839 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.320 2.611 -4.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.081 2.830 -2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.615 3.388 -2.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.225 1.872 -1.578 1.00 0.00 H new ATOM 470 N SER A 33 9.780 1.565 -1.484 1.00 0.00 N ATOM 471 CA SER A 33 10.152 2.303 -0.289 1.00 0.00 C ATOM 472 C SER A 33 9.055 2.176 0.769 1.00 0.00 C ATOM 473 O SER A 33 8.990 1.178 1.483 1.00 0.00 O ATOM 474 CB SER A 33 10.412 3.776 -0.612 1.00 0.00 C ATOM 475 OG SER A 33 10.618 4.552 0.565 1.00 0.00 O ATOM 0 H SER A 33 9.595 2.144 -2.303 1.00 0.00 H new ATOM 0 HA SER A 33 11.075 1.876 0.104 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.287 3.857 -1.257 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.567 4.180 -1.169 1.00 0.00 H new ATOM 0 HG SER A 33 10.782 5.486 0.317 1.00 0.00 H new ATOM 481 N CYS A 34 8.219 3.202 0.834 1.00 0.00 N ATOM 482 CA CYS A 34 7.127 3.217 1.793 1.00 0.00 C ATOM 483 C CYS A 34 7.487 2.278 2.946 1.00 0.00 C ATOM 484 O CYS A 34 8.581 2.359 3.499 1.00 0.00 O ATOM 485 CB CYS A 34 5.796 2.838 1.140 1.00 0.00 C ATOM 486 SG CYS A 34 5.762 1.174 0.381 1.00 0.00 S ATOM 0 H CYS A 34 8.276 4.028 0.239 1.00 0.00 H new ATOM 0 HA CYS A 34 6.992 4.227 2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.009 2.895 1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.560 3.577 0.374 1.00 0.00 H new ATOM 491 N ASP A 35 6.542 1.408 3.273 1.00 0.00 N ATOM 492 CA ASP A 35 6.746 0.454 4.349 1.00 0.00 C ATOM 493 C ASP A 35 5.616 0.596 5.373 1.00 0.00 C ATOM 494 O ASP A 35 5.867 0.670 6.575 1.00 0.00 O ATOM 495 CB ASP A 35 8.071 0.710 5.070 1.00 0.00 C ATOM 496 CG ASP A 35 8.339 -0.197 6.273 1.00 0.00 C ATOM 497 OD1 ASP A 35 8.113 0.193 7.428 1.00 0.00 O ATOM 498 OD2 ASP A 35 8.805 -1.364 5.984 1.00 0.00 O ATOM 0 H ASP A 35 5.634 1.344 2.812 1.00 0.00 H new ATOM 0 HA ASP A 35 6.759 -0.545 3.914 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.885 0.590 4.355 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.091 1.747 5.405 1.00 0.00 H new ATOM 504 N CYS A 36 4.396 0.631 4.857 1.00 0.00 N ATOM 505 CA CYS A 36 3.228 0.764 5.709 1.00 0.00 C ATOM 506 C CYS A 36 2.143 -0.183 5.190 1.00 0.00 C ATOM 507 O CYS A 36 2.176 -0.594 4.031 1.00 0.00 O ATOM 508 CB CYS A 36 2.736 2.212 5.776 1.00 0.00 C ATOM 509 SG CYS A 36 3.091 3.070 7.352 1.00 0.00 S ATOM 0 H CYS A 36 4.192 0.570 3.860 1.00 0.00 H new ATOM 0 HA CYS A 36 3.490 0.491 6.731 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.193 2.774 4.961 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.659 2.223 5.607 1.00 0.00 H new ATOM 514 N PRO A 37 1.183 -0.508 6.096 1.00 0.00 N ATOM 515 CA PRO A 37 0.091 -1.399 5.741 1.00 0.00 C ATOM 516 C PRO A 37 -0.935 -0.683 4.860 1.00 0.00 C ATOM 517 O PRO A 37 -1.178 0.510 5.027 1.00 0.00 O ATOM 518 CB PRO A 37 -0.487 -1.862 7.069 1.00 0.00 C ATOM 519 CG PRO A 37 -0.003 -0.860 8.105 1.00 0.00 C ATOM 520 CD PRO A 37 1.112 -0.041 7.478 1.00 0.00 C ATOM 0 HA PRO A 37 0.420 -2.251 5.146 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.576 -1.891 7.032 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.149 -2.869 7.312 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.821 -0.212 8.420 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.357 -1.376 8.995 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.894 1.026 7.525 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.058 -0.196 7.998 1.00 0.00 H new ATOM 528 N LEU A 38 -1.509 -1.444 3.939 1.00 0.00 N ATOM 529 CA LEU A 38 -2.504 -0.898 3.031 1.00 0.00 C ATOM 530 C LEU A 38 -3.780 -1.736 3.115 1.00 0.00 C ATOM 531 O LEU A 38 -4.330 -2.141 2.093 1.00 0.00 O ATOM 532 CB LEU A 38 -1.934 -0.788 1.616 1.00 0.00 C ATOM 533 CG LEU A 38 -0.587 -0.069 1.489 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.548 -1.069 1.262 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.638 1.000 0.395 1.00 0.00 C ATOM 0 H LEU A 38 -1.304 -2.434 3.802 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.770 0.118 3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.826 -1.794 1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.661 -0.268 0.992 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.382 0.443 2.429 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.493 -0.533 1.175 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.598 -1.760 2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.362 -1.628 0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.330 1.496 0.325 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.876 0.532 -0.560 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.405 1.735 0.640 1.00 0.00 H new ATOM 547 N TYR A 39 -4.215 -1.971 4.345 1.00 0.00 N ATOM 548 CA TYR A 39 -5.418 -2.753 4.576 1.00 0.00 C ATOM 549 C TYR A 39 -5.546 -3.137 6.051 1.00 0.00 C ATOM 550 O TYR A 39 -4.555 -3.467 6.700 1.00 0.00 O ATOM 551 CB TYR A 39 -5.259 -4.026 3.742 1.00 0.00 C ATOM 552 CG TYR A 39 -6.477 -4.358 2.876 1.00 0.00 C ATOM 553 CD1 TYR A 39 -7.575 -4.974 3.437 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.474 -4.040 1.533 1.00 0.00 C ATOM 555 CE1 TYR A 39 -8.722 -5.287 2.624 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.621 -4.353 0.719 1.00 0.00 C ATOM 557 CZ TYR A 39 -8.687 -4.961 1.304 1.00 0.00 C ATOM 558 OH TYR A 39 -9.769 -5.255 0.533 1.00 0.00 O ATOM 0 H TYR A 39 -3.756 -1.634 5.191 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.306 -2.182 4.303 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.386 -3.920 3.098 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.062 -4.864 4.411 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -7.575 -5.222 4.488 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.614 -3.558 1.093 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -9.589 -5.769 3.052 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.634 -4.110 -0.333 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.603 -4.964 -0.388 1.00 0.00 H new ATOM 568 N PRO A 40 -6.810 -3.082 6.551 1.00 0.00 N ATOM 569 CA PRO A 40 -7.081 -3.420 7.938 1.00 0.00 C ATOM 570 C PRO A 40 -7.026 -4.934 8.154 1.00 0.00 C ATOM 571 O PRO A 40 -7.212 -5.707 7.214 1.00 0.00 O ATOM 572 CB PRO A 40 -8.451 -2.830 8.225 1.00 0.00 C ATOM 573 CG PRO A 40 -9.095 -2.589 6.870 1.00 0.00 C ATOM 574 CD PRO A 40 -8.010 -2.697 5.814 1.00 0.00 C ATOM 0 HA PRO A 40 -6.336 -3.016 8.623 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -9.051 -3.512 8.827 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.365 -1.900 8.787 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.882 -3.321 6.686 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.562 -1.604 6.839 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.266 -3.440 5.059 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.868 -1.750 5.294 1.00 0.00 H new ATOM 582 N GLY A 41 -6.768 -5.314 9.397 1.00 0.00 N ATOM 583 CA GLY A 41 -6.685 -6.721 9.748 1.00 0.00 C ATOM 584 C GLY A 41 -8.045 -7.405 9.599 1.00 0.00 C ATOM 585 O GLY A 41 -8.894 -7.307 10.484 1.00 0.00 O ATOM 0 H GLY A 41 -6.614 -4.671 10.174 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.953 -7.216 9.110 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.333 -6.823 10.775 1.00 0.00 H new TER 589 GLY A 41