USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 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 29 SER OG : rot 180:sc= -0.147 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 100:sc= 1.33 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.042 USER MOD Single : A 12 GLN : amide:sc= -0.592 K(o=-0.59,f=-4.5!) USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -0.279 (180deg=-1.09) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 74:sc= 0.663 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 25 THR OG1 : rot -111:sc= 1.86 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.242 USER MOD Single : A 30 HIS : no HE2:sc= -1.93 K(o=-1.9,f=-3!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -9.994 8.692 1.323 1.00 0.00 N ATOM 43 CA CYS A 4 -9.021 8.570 0.243 1.00 0.00 C ATOM 44 C CYS A 4 -7.701 9.232 0.621 1.00 0.00 C ATOM 45 O CYS A 4 -7.606 10.457 0.691 1.00 0.00 O ATOM 46 CB CYS A 4 -9.568 9.200 -1.038 1.00 0.00 C ATOM 47 SG CYS A 4 -11.063 8.388 -1.689 1.00 0.00 S ATOM 0 HA CYS A 4 -8.840 7.509 0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.792 10.249 -0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.792 9.174 -1.803 1.00 0.00 H new ATOM 52 N THR A 5 -6.683 8.413 0.860 1.00 0.00 N ATOM 53 CA THR A 5 -5.365 8.917 1.227 1.00 0.00 C ATOM 54 C THR A 5 -4.405 8.821 0.045 1.00 0.00 C ATOM 55 O THR A 5 -3.735 7.806 -0.143 1.00 0.00 O ATOM 56 CB THR A 5 -4.809 8.141 2.424 1.00 0.00 C ATOM 57 OG1 THR A 5 -5.787 7.267 2.958 1.00 0.00 O ATOM 58 CG2 THR A 5 -4.335 9.038 3.548 1.00 0.00 C ATOM 0 H THR A 5 -6.745 7.396 0.806 1.00 0.00 H new ATOM 0 HA THR A 5 -5.466 9.966 1.507 1.00 0.00 H new ATOM 0 HB THR A 5 -3.956 7.586 2.035 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.628 6.358 2.628 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.953 8.426 4.365 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.543 9.691 3.183 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.168 9.643 3.906 1.00 0.00 H new ATOM 66 N THR A 6 -4.347 9.884 -0.754 1.00 0.00 N ATOM 67 CA THR A 6 -3.474 9.923 -1.926 1.00 0.00 C ATOM 68 C THR A 6 -2.081 9.388 -1.602 1.00 0.00 C ATOM 69 O THR A 6 -1.226 10.115 -1.096 1.00 0.00 O ATOM 70 CB THR A 6 -3.372 11.352 -2.462 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.532 12.293 -1.416 1.00 0.00 O ATOM 72 CG2 THR A 6 -4.402 11.667 -3.525 1.00 0.00 C ATOM 0 H THR A 6 -4.895 10.732 -0.611 1.00 0.00 H new ATOM 0 HA THR A 6 -3.914 9.282 -2.690 1.00 0.00 H new ATOM 0 HB THR A 6 -2.380 11.423 -2.908 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.462 13.201 -1.779 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.274 12.696 -3.862 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.272 10.990 -4.369 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.402 11.543 -3.110 1.00 0.00 H new ATOM 80 N GLY A 7 -1.864 8.110 -1.899 1.00 0.00 N ATOM 81 CA GLY A 7 -0.577 7.494 -1.634 1.00 0.00 C ATOM 82 C GLY A 7 -0.267 6.363 -2.599 1.00 0.00 C ATOM 83 O GLY A 7 -0.935 6.218 -3.622 1.00 0.00 O ATOM 0 H GLY A 7 -2.557 7.490 -2.319 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.205 8.250 -1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.564 7.111 -0.613 1.00 0.00 H new ATOM 87 N PRO A 8 0.752 5.541 -2.298 1.00 0.00 N ATOM 88 CA PRO A 8 1.143 4.419 -3.157 1.00 0.00 C ATOM 89 C PRO A 8 0.176 3.242 -3.061 1.00 0.00 C ATOM 90 O PRO A 8 0.045 2.457 -3.999 1.00 0.00 O ATOM 91 CB PRO A 8 2.516 4.026 -2.614 1.00 0.00 C ATOM 92 CG PRO A 8 2.474 4.414 -1.176 1.00 0.00 C ATOM 93 CD PRO A 8 1.607 5.643 -1.099 1.00 0.00 C ATOM 0 HA PRO A 8 1.145 4.695 -4.211 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.698 2.958 -2.732 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.315 4.546 -3.142 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.063 3.609 -0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.476 4.620 -0.799 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.014 5.659 -0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.203 6.555 -1.108 1.00 0.00 H new ATOM 101 N CYS A 9 -0.498 3.123 -1.920 1.00 0.00 N ATOM 102 CA CYS A 9 -1.449 2.038 -1.705 1.00 0.00 C ATOM 103 C CYS A 9 -2.880 2.502 -1.965 1.00 0.00 C ATOM 104 O CYS A 9 -3.823 2.019 -1.338 1.00 0.00 O ATOM 105 CB CYS A 9 -1.320 1.497 -0.279 1.00 0.00 C ATOM 106 SG CYS A 9 -0.468 -0.109 -0.167 1.00 0.00 S ATOM 0 H CYS A 9 -0.403 3.764 -1.132 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.218 1.240 -2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.781 2.225 0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.316 1.399 0.152 1.00 0.00 H new ATOM 111 N CYS A 10 -3.033 3.437 -2.896 1.00 0.00 N ATOM 112 CA CYS A 10 -4.348 3.964 -3.244 1.00 0.00 C ATOM 113 C CYS A 10 -4.320 4.608 -4.626 1.00 0.00 C ATOM 114 O CYS A 10 -3.703 5.656 -4.820 1.00 0.00 O ATOM 115 CB CYS A 10 -4.807 4.983 -2.200 1.00 0.00 C ATOM 116 SG CYS A 10 -5.631 4.241 -0.754 1.00 0.00 S ATOM 0 H CYS A 10 -2.262 3.846 -3.424 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.055 3.134 -3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.943 5.554 -1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.490 5.689 -2.672 1.00 0.00 H new ATOM 121 N ARG A 11 -4.986 3.973 -5.585 1.00 0.00 N ATOM 122 CA ARG A 11 -5.030 4.484 -6.953 1.00 0.00 C ATOM 123 C ARG A 11 -5.510 5.936 -6.984 1.00 0.00 C ATOM 124 O ARG A 11 -4.700 6.863 -6.945 1.00 0.00 O ATOM 125 CB ARG A 11 -5.924 3.604 -7.840 1.00 0.00 C ATOM 126 CG ARG A 11 -7.094 2.964 -7.106 1.00 0.00 C ATOM 127 CD ARG A 11 -8.330 2.884 -7.988 1.00 0.00 C ATOM 128 NE ARG A 11 -8.458 1.580 -8.633 1.00 0.00 N ATOM 129 CZ ARG A 11 -9.584 1.134 -9.186 1.00 0.00 C ATOM 130 NH1 ARG A 11 -10.680 1.883 -9.174 1.00 0.00 N ATOM 131 NH2 ARG A 11 -9.615 -0.065 -9.751 1.00 0.00 N ATOM 0 H ARG A 11 -5.502 3.105 -5.442 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.015 4.453 -7.350 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.311 4.209 -8.660 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.314 2.817 -8.284 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.815 1.963 -6.778 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.322 3.541 -6.210 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.218 3.080 -7.387 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.283 3.662 -8.750 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.637 0.976 -8.661 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.662 2.806 -8.740 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.540 1.536 -9.599 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.776 -0.645 -9.762 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.478 -0.407 -10.175 1.00 0.00 H new ATOM 145 N GLN A 12 -6.823 6.132 -7.055 1.00 0.00 N ATOM 146 CA GLN A 12 -7.393 7.474 -7.091 1.00 0.00 C ATOM 147 C GLN A 12 -8.358 7.699 -5.928 1.00 0.00 C ATOM 148 O GLN A 12 -8.659 8.839 -5.575 1.00 0.00 O ATOM 149 CB GLN A 12 -8.116 7.707 -8.418 1.00 0.00 C ATOM 150 CG GLN A 12 -8.001 9.132 -8.933 1.00 0.00 C ATOM 151 CD GLN A 12 -9.148 10.011 -8.476 1.00 0.00 C ATOM 152 OE1 GLN A 12 -9.972 9.602 -7.657 1.00 0.00 O ATOM 153 NE2 GLN A 12 -9.209 11.228 -9.004 1.00 0.00 N ATOM 0 H GLN A 12 -7.511 5.380 -7.089 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.574 8.187 -6.997 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.712 7.026 -9.167 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.170 7.458 -8.296 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.060 9.563 -8.592 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.970 9.119 -10.022 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.505 11.527 -9.679 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.959 11.864 -8.734 1.00 0.00 H new ATOM 162 N CYS A 13 -8.844 6.608 -5.338 1.00 0.00 N ATOM 163 CA CYS A 13 -9.777 6.697 -4.219 1.00 0.00 C ATOM 164 C CYS A 13 -10.244 5.309 -3.783 1.00 0.00 C ATOM 165 O CYS A 13 -11.402 5.125 -3.409 1.00 0.00 O ATOM 166 CB CYS A 13 -10.986 7.557 -4.606 1.00 0.00 C ATOM 167 SG CYS A 13 -11.182 9.063 -3.599 1.00 0.00 S ATOM 0 H CYS A 13 -8.607 5.656 -5.616 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.258 7.163 -3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.894 7.843 -5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.890 6.954 -4.518 1.00 0.00 H new ATOM 172 N LYS A 14 -9.341 4.332 -3.832 1.00 0.00 N ATOM 173 CA LYS A 14 -9.679 2.970 -3.440 1.00 0.00 C ATOM 174 C LYS A 14 -8.467 2.256 -2.855 1.00 0.00 C ATOM 175 O LYS A 14 -7.443 2.101 -3.521 1.00 0.00 O ATOM 176 CB LYS A 14 -10.215 2.189 -4.641 1.00 0.00 C ATOM 177 CG LYS A 14 -11.151 1.054 -4.260 1.00 0.00 C ATOM 178 CD LYS A 14 -12.383 1.568 -3.533 1.00 0.00 C ATOM 179 CE LYS A 14 -13.469 0.507 -3.458 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.698 -0.147 -4.776 1.00 0.00 N ATOM 0 H LYS A 14 -8.376 4.459 -4.138 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.453 3.021 -2.674 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.741 2.875 -5.305 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.375 1.782 -5.204 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.455 0.515 -5.157 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.623 0.343 -3.625 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.108 1.881 -2.526 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.768 2.449 -4.046 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.190 -0.247 -2.722 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.397 0.961 -3.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.660 -0.540 -4.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.587 0.555 -5.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.007 -0.913 -4.908 1.00 0.00 H new ATOM 194 N LEU A 15 -8.591 1.817 -1.606 1.00 0.00 N ATOM 195 CA LEU A 15 -7.508 1.113 -0.928 1.00 0.00 C ATOM 196 C LEU A 15 -6.936 0.015 -1.818 1.00 0.00 C ATOM 197 O LEU A 15 -7.631 -0.941 -2.164 1.00 0.00 O ATOM 198 CB LEU A 15 -8.007 0.510 0.386 1.00 0.00 C ATOM 199 CG LEU A 15 -8.184 1.509 1.530 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.954 0.874 2.678 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.831 2.014 2.008 1.00 0.00 C ATOM 0 H LEU A 15 -9.432 1.937 -1.042 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.718 1.833 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.962 0.018 0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.306 -0.262 0.703 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.758 2.359 1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.071 1.599 3.483 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.937 0.560 2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.407 0.007 3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.975 2.724 2.822 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.233 1.174 2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.315 2.507 1.184 1.00 0.00 H new ATOM 213 N LYS A 16 -5.669 0.162 -2.191 1.00 0.00 N ATOM 214 CA LYS A 16 -5.006 -0.815 -3.049 1.00 0.00 C ATOM 215 C LYS A 16 -5.263 -2.240 -2.556 1.00 0.00 C ATOM 216 O LYS A 16 -5.342 -2.483 -1.352 1.00 0.00 O ATOM 217 CB LYS A 16 -3.500 -0.542 -3.099 1.00 0.00 C ATOM 218 CG LYS A 16 -3.061 0.213 -4.343 1.00 0.00 C ATOM 219 CD LYS A 16 -1.668 -0.204 -4.785 1.00 0.00 C ATOM 220 CE LYS A 16 -1.533 -0.181 -6.299 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.167 0.226 -6.728 1.00 0.00 N ATOM 0 H LYS A 16 -5.081 0.947 -1.913 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.419 -0.719 -4.053 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.213 0.030 -2.217 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.965 -1.491 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.770 0.030 -5.150 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.075 1.284 -4.144 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.930 0.465 -4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.453 -1.206 -4.415 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.760 -1.169 -6.699 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.266 0.508 -6.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.116 0.229 -7.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.040 1.180 -6.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.530 -0.446 -6.349 1.00 0.00 H new ATOM 235 N PRO A 17 -5.401 -3.203 -3.484 1.00 0.00 N ATOM 236 CA PRO A 17 -5.655 -4.605 -3.135 1.00 0.00 C ATOM 237 C PRO A 17 -4.683 -5.130 -2.083 1.00 0.00 C ATOM 238 O PRO A 17 -3.467 -5.013 -2.233 1.00 0.00 O ATOM 239 CB PRO A 17 -5.456 -5.341 -4.461 1.00 0.00 C ATOM 240 CG PRO A 17 -5.769 -4.326 -5.505 1.00 0.00 C ATOM 241 CD PRO A 17 -5.325 -3.002 -4.944 1.00 0.00 C ATOM 0 HA PRO A 17 -6.644 -4.742 -2.698 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.435 -5.710 -4.560 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.116 -6.205 -4.538 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.247 -4.550 -6.435 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.835 -4.316 -5.732 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.313 -2.750 -5.262 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.974 -2.190 -5.272 1.00 0.00 H new ATOM 249 N ALA A 18 -5.228 -5.713 -1.018 1.00 0.00 N ATOM 250 CA ALA A 18 -4.411 -6.260 0.060 1.00 0.00 C ATOM 251 C ALA A 18 -3.384 -7.251 -0.480 1.00 0.00 C ATOM 252 O ALA A 18 -3.711 -8.400 -0.778 1.00 0.00 O ATOM 253 CB ALA A 18 -5.293 -6.929 1.103 1.00 0.00 C ATOM 0 H ALA A 18 -6.233 -5.818 -0.879 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.873 -5.436 0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.670 -7.333 1.901 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.985 -6.196 1.518 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.856 -7.738 0.638 1.00 0.00 H new ATOM 259 N GLY A 19 -2.143 -6.795 -0.607 1.00 0.00 N ATOM 260 CA GLY A 19 -1.086 -7.649 -1.116 1.00 0.00 C ATOM 261 C GLY A 19 -0.149 -6.914 -2.056 1.00 0.00 C ATOM 262 O GLY A 19 0.940 -7.400 -2.362 1.00 0.00 O ATOM 0 H GLY A 19 -1.850 -5.848 -0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.514 -8.052 -0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.528 -8.497 -1.638 1.00 0.00 H new ATOM 266 N THR A 20 -0.571 -5.738 -2.514 1.00 0.00 N ATOM 267 CA THR A 20 0.239 -4.935 -3.421 1.00 0.00 C ATOM 268 C THR A 20 1.459 -4.374 -2.699 1.00 0.00 C ATOM 269 O THR A 20 1.334 -3.528 -1.814 1.00 0.00 O ATOM 270 CB THR A 20 -0.594 -3.793 -4.004 1.00 0.00 C ATOM 271 OG1 THR A 20 -1.814 -4.282 -4.532 1.00 0.00 O ATOM 272 CG2 THR A 20 0.113 -3.037 -5.108 1.00 0.00 C ATOM 0 H THR A 20 -1.470 -5.321 -2.271 1.00 0.00 H new ATOM 0 HA THR A 20 0.581 -5.576 -4.234 1.00 0.00 H new ATOM 0 HB THR A 20 -0.768 -3.110 -3.173 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.419 -4.514 -3.797 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.534 -2.241 -5.476 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.035 -2.604 -4.720 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.348 -3.720 -5.924 1.00 0.00 H new ATOM 280 N THR A 21 2.637 -4.854 -3.080 1.00 0.00 N ATOM 281 CA THR A 21 3.878 -4.403 -2.464 1.00 0.00 C ATOM 282 C THR A 21 4.211 -2.976 -2.888 1.00 0.00 C ATOM 283 O THR A 21 3.983 -2.588 -4.034 1.00 0.00 O ATOM 284 CB THR A 21 5.029 -5.342 -2.831 1.00 0.00 C ATOM 285 OG1 THR A 21 4.580 -6.386 -3.678 1.00 0.00 O ATOM 286 CG2 THR A 21 5.680 -5.980 -1.624 1.00 0.00 C ATOM 0 H THR A 21 2.758 -5.554 -3.812 1.00 0.00 H new ATOM 0 HA THR A 21 3.741 -4.417 -1.383 1.00 0.00 H new ATOM 0 HB THR A 21 5.763 -4.716 -3.337 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.333 -6.973 -3.901 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.488 -6.634 -1.950 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.082 -5.203 -0.974 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.939 -6.563 -1.077 1.00 0.00 H new ATOM 294 N CYS A 22 4.751 -2.201 -1.954 1.00 0.00 N ATOM 295 CA CYS A 22 5.116 -0.817 -2.228 1.00 0.00 C ATOM 296 C CYS A 22 6.418 -0.742 -3.019 1.00 0.00 C ATOM 297 O CYS A 22 6.462 -0.172 -4.109 1.00 0.00 O ATOM 298 CB CYS A 22 5.253 -0.035 -0.919 1.00 0.00 C ATOM 299 SG CYS A 22 4.510 1.628 -0.964 1.00 0.00 S ATOM 0 H CYS A 22 4.945 -2.508 -1.001 1.00 0.00 H new ATOM 0 HA CYS A 22 4.323 -0.371 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.788 -0.607 -0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.311 0.058 -0.673 1.00 0.00 H new ATOM 304 N TRP A 23 7.477 -1.322 -2.463 1.00 0.00 N ATOM 305 CA TRP A 23 8.780 -1.321 -3.117 1.00 0.00 C ATOM 306 C TRP A 23 9.112 -2.701 -3.673 1.00 0.00 C ATOM 307 O TRP A 23 9.104 -2.913 -4.885 1.00 0.00 O ATOM 308 CB TRP A 23 9.867 -0.875 -2.136 1.00 0.00 C ATOM 309 CG TRP A 23 11.231 -0.804 -2.751 1.00 0.00 C ATOM 310 CD1 TRP A 23 11.527 -0.580 -4.064 1.00 0.00 C ATOM 311 CD2 TRP A 23 12.485 -0.959 -2.076 1.00 0.00 C ATOM 312 NE1 TRP A 23 12.889 -0.586 -4.248 1.00 0.00 N ATOM 313 CE2 TRP A 23 13.499 -0.816 -3.043 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.849 -1.204 -0.749 1.00 0.00 C ATOM 315 CZ2 TRP A 23 14.851 -0.910 -2.723 1.00 0.00 C ATOM 316 CZ3 TRP A 23 14.192 -1.297 -0.433 1.00 0.00 C ATOM 317 CH2 TRP A 23 15.178 -1.150 -1.416 1.00 0.00 C ATOM 0 H TRP A 23 7.458 -1.798 -1.561 1.00 0.00 H new ATOM 0 HA TRP A 23 8.741 -0.616 -3.948 1.00 0.00 H new ATOM 0 HB2 TRP A 23 9.605 0.105 -1.736 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.892 -1.567 -1.294 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.798 -0.421 -4.845 1.00 0.00 H new ATOM 0 HE1 TRP A 23 13.368 -0.443 -5.137 1.00 0.00 H new ATOM 0 HE3 TRP A 23 12.095 -1.319 0.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 15.614 -0.798 -3.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 14.485 -1.486 0.589 1.00 0.00 H new ATOM 0 HH2 TRP A 23 16.218 -1.228 -1.137 1.00 0.00 H new ATOM 328 N ARG A 24 9.402 -3.634 -2.776 1.00 0.00 N ATOM 329 CA ARG A 24 9.738 -4.997 -3.170 1.00 0.00 C ATOM 330 C ARG A 24 10.969 -5.017 -4.070 1.00 0.00 C ATOM 331 O ARG A 24 10.873 -4.791 -5.276 1.00 0.00 O ATOM 332 CB ARG A 24 8.555 -5.648 -3.890 1.00 0.00 C ATOM 333 CG ARG A 24 8.717 -7.146 -4.094 1.00 0.00 C ATOM 334 CD ARG A 24 9.637 -7.453 -5.264 1.00 0.00 C ATOM 335 NE ARG A 24 9.443 -8.809 -5.772 1.00 0.00 N ATOM 336 CZ ARG A 24 8.443 -9.163 -6.575 1.00 0.00 C ATOM 337 NH1 ARG A 24 7.544 -8.267 -6.964 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.340 -10.418 -6.991 1.00 0.00 N ATOM 0 H ARG A 24 9.411 -3.472 -1.769 1.00 0.00 H new ATOM 0 HA ARG A 24 9.962 -5.564 -2.267 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.646 -5.464 -3.318 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.423 -5.170 -4.860 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.119 -7.596 -3.186 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.741 -7.598 -4.269 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.456 -6.736 -6.065 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.674 -7.328 -4.952 1.00 0.00 H new ATOM 0 HE ARG A 24 10.113 -9.526 -5.495 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.617 -7.300 -6.647 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.780 -8.545 -7.580 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.027 -11.111 -6.695 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.574 -10.690 -7.607 1.00 0.00 H new ATOM 352 N THR A 25 12.126 -5.289 -3.475 1.00 0.00 N ATOM 353 CA THR A 25 13.377 -5.339 -4.223 1.00 0.00 C ATOM 354 C THR A 25 13.703 -6.768 -4.643 1.00 0.00 C ATOM 355 O THR A 25 14.271 -6.998 -5.710 1.00 0.00 O ATOM 356 CB THR A 25 14.521 -4.768 -3.383 1.00 0.00 C ATOM 357 OG1 THR A 25 14.023 -3.891 -2.389 1.00 0.00 O ATOM 358 CG2 THR A 25 15.540 -4.004 -4.201 1.00 0.00 C ATOM 0 H THR A 25 12.223 -5.478 -2.477 1.00 0.00 H new ATOM 0 HA THR A 25 13.258 -4.734 -5.122 1.00 0.00 H new ATOM 0 HB THR A 25 15.012 -5.633 -2.937 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.292 -2.972 -2.599 1.00 0.00 H new ATOM 0 HG21 THR A 25 16.324 -3.626 -3.545 1.00 0.00 H new ATOM 0 HG22 THR A 25 15.979 -4.667 -4.946 1.00 0.00 H new ATOM 0 HG23 THR A 25 15.052 -3.168 -4.702 1.00 0.00 H new ATOM 366 N SER A 26 13.338 -7.725 -3.796 1.00 0.00 N ATOM 367 CA SER A 26 13.590 -9.134 -4.078 1.00 0.00 C ATOM 368 C SER A 26 13.036 -10.019 -2.967 1.00 0.00 C ATOM 369 O SER A 26 12.484 -11.088 -3.227 1.00 0.00 O ATOM 370 CB SER A 26 15.090 -9.384 -4.244 1.00 0.00 C ATOM 371 OG SER A 26 15.831 -8.744 -3.218 1.00 0.00 O ATOM 0 H SER A 26 12.867 -7.551 -2.908 1.00 0.00 H new ATOM 0 HA SER A 26 13.082 -9.388 -5.008 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.287 -10.456 -4.225 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.418 -9.017 -5.217 1.00 0.00 H new ATOM 0 HG SER A 26 16.786 -8.921 -3.346 1.00 0.00 H new ATOM 377 N VAL A 27 13.187 -9.564 -1.729 1.00 0.00 N ATOM 378 CA VAL A 27 12.703 -10.312 -0.575 1.00 0.00 C ATOM 379 C VAL A 27 11.868 -9.426 0.344 1.00 0.00 C ATOM 380 O VAL A 27 10.806 -9.831 0.818 1.00 0.00 O ATOM 381 CB VAL A 27 13.870 -10.921 0.230 1.00 0.00 C ATOM 382 CG1 VAL A 27 14.770 -9.827 0.784 1.00 0.00 C ATOM 383 CG2 VAL A 27 13.344 -11.810 1.348 1.00 0.00 C ATOM 0 H VAL A 27 13.641 -8.680 -1.498 1.00 0.00 H new ATOM 0 HA VAL A 27 12.079 -11.119 -0.959 1.00 0.00 H new ATOM 0 HB VAL A 27 14.465 -11.539 -0.443 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.586 -10.278 1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.178 -9.240 -0.039 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.191 -9.177 1.440 1.00 0.00 H new ATOM 0 HG21 VAL A 27 14.182 -12.230 1.904 1.00 0.00 H new ATOM 0 HG22 VAL A 27 12.722 -11.219 2.021 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.750 -12.618 0.921 1.00 0.00 H new ATOM 393 N SER A 28 12.355 -8.217 0.588 1.00 0.00 N ATOM 394 CA SER A 28 11.657 -7.270 1.450 1.00 0.00 C ATOM 395 C SER A 28 10.334 -6.838 0.825 1.00 0.00 C ATOM 396 O SER A 28 10.310 -6.034 -0.108 1.00 0.00 O ATOM 397 CB SER A 28 12.535 -6.044 1.712 1.00 0.00 C ATOM 398 OG SER A 28 11.945 -5.192 2.678 1.00 0.00 O ATOM 0 H SER A 28 13.232 -7.868 0.201 1.00 0.00 H new ATOM 0 HA SER A 28 11.446 -7.766 2.397 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.518 -6.364 2.057 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.686 -5.495 0.782 1.00 0.00 H new ATOM 0 HG SER A 28 12.526 -4.417 2.829 1.00 0.00 H new ATOM 404 N SER A 29 9.236 -7.376 1.345 1.00 0.00 N ATOM 405 CA SER A 29 7.909 -7.046 0.838 1.00 0.00 C ATOM 406 C SER A 29 6.963 -6.694 1.982 1.00 0.00 C ATOM 407 O SER A 29 6.656 -7.534 2.827 1.00 0.00 O ATOM 408 CB SER A 29 7.342 -8.216 0.033 1.00 0.00 C ATOM 409 OG SER A 29 8.115 -8.459 -1.129 1.00 0.00 O ATOM 0 H SER A 29 9.239 -8.042 2.117 1.00 0.00 H new ATOM 0 HA SER A 29 8.001 -6.177 0.186 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.321 -9.112 0.653 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.312 -8.001 -0.250 1.00 0.00 H new ATOM 0 HG SER A 29 7.732 -9.213 -1.625 1.00 0.00 H new ATOM 415 N HIS A 30 6.505 -5.446 2.001 1.00 0.00 N ATOM 416 CA HIS A 30 5.594 -4.983 3.042 1.00 0.00 C ATOM 417 C HIS A 30 4.177 -5.486 2.788 1.00 0.00 C ATOM 418 O HIS A 30 3.456 -5.836 3.721 1.00 0.00 O ATOM 419 CB HIS A 30 5.601 -3.455 3.112 1.00 0.00 C ATOM 420 CG HIS A 30 6.976 -2.863 3.106 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.214 -1.512 2.955 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.193 -3.444 3.235 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.515 -1.289 2.990 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.131 -2.445 3.159 1.00 0.00 N ATOM 0 H HIS A 30 6.749 -4.738 1.308 1.00 0.00 H new ATOM 0 HA HIS A 30 5.937 -5.385 3.995 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.039 -3.058 2.266 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.082 -3.138 4.016 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.497 -0.797 2.835 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.389 -4.497 3.372 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.994 -0.325 2.896 1.00 0.00 H new ATOM 433 N TYR A 31 3.788 -5.518 1.518 1.00 0.00 N ATOM 434 CA TYR A 31 2.457 -5.977 1.133 1.00 0.00 C ATOM 435 C TYR A 31 1.376 -5.075 1.722 1.00 0.00 C ATOM 436 O TYR A 31 1.353 -4.821 2.926 1.00 0.00 O ATOM 437 CB TYR A 31 2.238 -7.421 1.591 1.00 0.00 C ATOM 438 CG TYR A 31 3.168 -8.414 0.930 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.915 -9.306 1.688 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.297 -8.458 -0.452 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.766 -10.214 1.087 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.145 -9.364 -1.061 1.00 0.00 C ATOM 443 CZ TYR A 31 4.877 -10.239 -0.287 1.00 0.00 C ATOM 444 OH TYR A 31 5.722 -11.143 -0.889 1.00 0.00 O ATOM 0 H TYR A 31 4.376 -5.231 0.736 1.00 0.00 H new ATOM 0 HA TYR A 31 2.388 -5.934 0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.371 -7.475 2.671 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.207 -7.707 1.382 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.830 -9.290 2.764 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.725 -7.773 -1.061 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.341 -10.901 1.691 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.234 -9.386 -2.137 1.00 0.00 H new ATOM 0 HH TYR A 31 5.683 -11.030 -1.862 1.00 0.00 H new ATOM 454 N CYS A 32 0.482 -4.595 0.864 1.00 0.00 N ATOM 455 CA CYS A 32 -0.601 -3.722 1.298 1.00 0.00 C ATOM 456 C CYS A 32 -1.659 -4.509 2.063 1.00 0.00 C ATOM 457 O CYS A 32 -1.988 -5.639 1.703 1.00 0.00 O ATOM 458 CB CYS A 32 -1.239 -3.030 0.093 1.00 0.00 C ATOM 459 SG CYS A 32 -1.920 -1.381 0.460 1.00 0.00 S ATOM 0 H CYS A 32 0.487 -4.796 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.182 -2.967 1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.493 -2.936 -0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.037 -3.663 -0.296 1.00 0.00 H new ATOM 464 N THR A 33 -2.190 -3.903 3.119 1.00 0.00 N ATOM 465 CA THR A 33 -3.214 -4.548 3.933 1.00 0.00 C ATOM 466 C THR A 33 -4.614 -4.135 3.482 1.00 0.00 C ATOM 467 O THR A 33 -5.593 -4.351 4.196 1.00 0.00 O ATOM 468 CB THR A 33 -3.016 -4.197 5.408 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.442 -2.872 5.670 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.578 -4.316 5.862 1.00 0.00 C ATOM 0 H THR A 33 -1.929 -2.968 3.431 1.00 0.00 H new ATOM 0 HA THR A 33 -3.117 -5.626 3.806 1.00 0.00 H new ATOM 0 HB THR A 33 -3.616 -4.920 5.961 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.309 -2.667 6.619 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.507 -4.053 6.917 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.235 -5.341 5.719 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.955 -3.640 5.277 1.00 0.00 H new ATOM 478 N GLY A 34 -4.703 -3.541 2.293 1.00 0.00 N ATOM 479 CA GLY A 34 -5.988 -3.110 1.768 1.00 0.00 C ATOM 480 C GLY A 34 -6.814 -2.341 2.784 1.00 0.00 C ATOM 481 O GLY A 34 -8.044 -2.397 2.762 1.00 0.00 O ATOM 0 H GLY A 34 -3.907 -3.351 1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.825 -2.483 0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.550 -3.983 1.436 1.00 0.00 H new ATOM 485 N ARG A 35 -6.139 -1.623 3.676 1.00 0.00 N ATOM 486 CA ARG A 35 -6.824 -0.843 4.702 1.00 0.00 C ATOM 487 C ARG A 35 -6.077 0.455 5.004 1.00 0.00 C ATOM 488 O ARG A 35 -6.283 1.068 6.052 1.00 0.00 O ATOM 489 CB ARG A 35 -6.970 -1.667 5.983 1.00 0.00 C ATOM 490 CG ARG A 35 -8.248 -1.375 6.751 1.00 0.00 C ATOM 491 CD ARG A 35 -8.383 -2.274 7.970 1.00 0.00 C ATOM 492 NE ARG A 35 -8.280 -3.689 7.621 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.265 -4.387 7.061 1.00 0.00 C ATOM 494 NH1 ARG A 35 -10.426 -3.807 6.785 1.00 0.00 N ATOM 495 NH2 ARG A 35 -9.088 -5.670 6.776 1.00 0.00 N ATOM 0 H ARG A 35 -5.121 -1.565 3.710 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.813 -0.587 4.322 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.943 -2.727 5.729 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.115 -1.472 6.630 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.255 -0.331 7.065 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.108 -1.517 6.096 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.608 -2.022 8.694 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.343 -2.089 8.453 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.402 -4.170 7.818 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.568 -2.820 7.002 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.177 -4.348 6.356 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.198 -6.121 6.986 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.842 -6.206 6.347 1.00 0.00 H new ATOM 509 N SER A 36 -5.214 0.872 4.082 1.00 0.00 N ATOM 510 CA SER A 36 -4.442 2.099 4.254 1.00 0.00 C ATOM 511 C SER A 36 -3.566 2.363 3.035 1.00 0.00 C ATOM 512 O SER A 36 -2.928 1.452 2.509 1.00 0.00 O ATOM 513 CB SER A 36 -3.572 2.009 5.510 1.00 0.00 C ATOM 514 OG SER A 36 -2.384 1.279 5.257 1.00 0.00 O ATOM 0 H SER A 36 -5.032 0.378 3.208 1.00 0.00 H new ATOM 0 HA SER A 36 -5.142 2.927 4.365 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.320 3.012 5.854 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.134 1.529 6.311 1.00 0.00 H new ATOM 0 HG SER A 36 -1.845 1.238 6.075 1.00 0.00 H new ATOM 520 N CYS A 37 -3.537 3.616 2.590 1.00 0.00 N ATOM 521 CA CYS A 37 -2.735 3.993 1.431 1.00 0.00 C ATOM 522 C CYS A 37 -1.261 4.150 1.804 1.00 0.00 C ATOM 523 O CYS A 37 -0.407 4.310 0.933 1.00 0.00 O ATOM 524 CB CYS A 37 -3.258 5.295 0.823 1.00 0.00 C ATOM 525 SG CYS A 37 -5.076 5.431 0.793 1.00 0.00 S ATOM 0 H CYS A 37 -4.058 4.385 3.013 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.818 3.194 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.852 6.135 1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.882 5.383 -0.196 1.00 0.00 H new ATOM 530 N GLU A 38 -0.967 4.103 3.102 1.00 0.00 N ATOM 531 CA GLU A 38 0.405 4.241 3.577 1.00 0.00 C ATOM 532 C GLU A 38 1.038 2.873 3.811 1.00 0.00 C ATOM 533 O GLU A 38 0.907 2.293 4.888 1.00 0.00 O ATOM 534 CB GLU A 38 0.439 5.059 4.870 1.00 0.00 C ATOM 535 CG GLU A 38 1.813 5.621 5.197 1.00 0.00 C ATOM 536 CD GLU A 38 2.106 6.911 4.458 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.523 7.889 5.113 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.919 6.944 3.223 1.00 0.00 O ATOM 0 H GLU A 38 -1.659 3.971 3.840 1.00 0.00 H new ATOM 0 HA GLU A 38 0.979 4.762 2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.271 5.882 4.789 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.106 4.431 5.696 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.883 5.798 6.270 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.573 4.882 4.945 1.00 0.00 H new ATOM 545 N CYS A 39 1.726 2.364 2.793 1.00 0.00 N ATOM 546 CA CYS A 39 2.381 1.063 2.885 1.00 0.00 C ATOM 547 C CYS A 39 3.372 1.031 4.050 1.00 0.00 C ATOM 548 O CYS A 39 4.419 1.676 3.998 1.00 0.00 O ATOM 549 CB CYS A 39 3.107 0.744 1.577 1.00 0.00 C ATOM 550 SG CYS A 39 4.205 2.075 0.992 1.00 0.00 S ATOM 0 H CYS A 39 1.844 2.833 1.895 1.00 0.00 H new ATOM 0 HA CYS A 39 1.614 0.309 3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.695 -0.164 1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.367 0.533 0.805 1.00 0.00 H new ATOM 555 N PRO A 40 3.056 0.278 5.120 1.00 0.00 N ATOM 556 CA PRO A 40 3.930 0.172 6.293 1.00 0.00 C ATOM 557 C PRO A 40 5.356 -0.218 5.919 1.00 0.00 C ATOM 558 O PRO A 40 5.656 -0.465 4.751 1.00 0.00 O ATOM 559 CB PRO A 40 3.277 -0.931 7.129 1.00 0.00 C ATOM 560 CG PRO A 40 1.844 -0.913 6.725 1.00 0.00 C ATOM 561 CD PRO A 40 1.829 -0.527 5.272 1.00 0.00 C ATOM 0 HA PRO A 40 4.022 1.123 6.818 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.732 -1.901 6.930 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.390 -0.739 8.196 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.384 -1.890 6.874 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.278 -0.200 7.324 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.840 -1.403 4.623 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.938 0.047 5.018 1.00 0.00 H new ATOM 569 N SER A 41 6.231 -0.271 6.917 1.00 0.00 N ATOM 570 CA SER A 41 7.627 -0.631 6.693 1.00 0.00 C ATOM 571 C SER A 41 7.953 -1.972 7.342 1.00 0.00 C ATOM 572 O SER A 41 9.046 -2.167 7.874 1.00 0.00 O ATOM 573 CB SER A 41 8.551 0.455 7.247 1.00 0.00 C ATOM 574 OG SER A 41 7.889 1.707 7.305 1.00 0.00 O ATOM 0 H SER A 41 5.999 -0.069 7.889 1.00 0.00 H new ATOM 0 HA SER A 41 7.786 -0.719 5.618 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.892 0.174 8.243 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.438 0.538 6.619 1.00 0.00 H new ATOM 0 HG SER A 41 8.500 2.384 7.664 1.00 0.00 H new ATOM 580 N TYR A 42 6.998 -2.895 7.294 1.00 0.00 N ATOM 581 CA TYR A 42 7.183 -4.219 7.877 1.00 0.00 C ATOM 582 C TYR A 42 7.180 -5.296 6.794 1.00 0.00 C ATOM 583 O TYR A 42 6.138 -5.873 6.485 1.00 0.00 O ATOM 584 CB TYR A 42 6.084 -4.507 8.901 1.00 0.00 C ATOM 585 CG TYR A 42 5.817 -3.354 9.843 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.759 -2.976 10.792 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.624 -2.646 9.784 1.00 0.00 C ATOM 588 CE1 TYR A 42 6.519 -1.923 11.655 1.00 0.00 C ATOM 589 CE2 TYR A 42 4.376 -1.592 10.643 1.00 0.00 C ATOM 590 CZ TYR A 42 5.326 -1.235 11.576 1.00 0.00 C ATOM 591 OH TYR A 42 5.084 -0.186 12.434 1.00 0.00 O ATOM 0 H TYR A 42 6.088 -2.750 6.857 1.00 0.00 H new ATOM 0 HA TYR A 42 8.151 -4.235 8.379 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.163 -4.755 8.373 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.363 -5.385 9.484 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.694 -3.513 10.856 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.877 -2.924 9.055 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.261 -1.641 12.387 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.443 -1.051 10.584 1.00 0.00 H new ATOM 0 HH TYR A 42 4.200 0.192 12.247 1.00 0.00 H new ATOM 601 N PRO A 43 8.353 -5.582 6.203 1.00 0.00 N ATOM 602 CA PRO A 43 8.480 -6.596 5.151 1.00 0.00 C ATOM 603 C PRO A 43 7.883 -7.937 5.564 1.00 0.00 C ATOM 604 O PRO A 43 7.314 -8.067 6.647 1.00 0.00 O ATOM 605 CB PRO A 43 9.993 -6.722 4.958 1.00 0.00 C ATOM 606 CG PRO A 43 10.542 -5.411 5.402 1.00 0.00 C ATOM 607 CD PRO A 43 9.645 -4.941 6.513 1.00 0.00 C ATOM 0 HA PRO A 43 7.944 -6.312 4.246 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.400 -7.542 5.549 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.244 -6.924 3.917 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.570 -5.516 5.748 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.554 -4.695 4.581 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.021 -5.246 7.489 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.561 -3.854 6.529 1.00 0.00 H new ATOM 615 N GLY A 44 8.017 -8.932 4.693 1.00 0.00 N ATOM 616 CA GLY A 44 7.485 -10.250 4.985 1.00 0.00 C ATOM 617 C GLY A 44 8.392 -11.363 4.497 1.00 0.00 C ATOM 618 O GLY A 44 7.868 -12.379 3.995 1.00 0.00 O ATOM 619 OXT GLY A 44 9.627 -11.218 4.618 1.00 0.00 O ATOM 0 H GLY A 44 8.485 -8.849 3.790 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.339 -10.349 6.061 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.505 -10.354 4.520 1.00 0.00 H new