USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=17 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 21 THR OG1 : rot -98:sc= 1.64 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 38:sc= 0.345 USER MOD Single : A 12 GLN : amide:sc= -0.0102 X(o=-0.01,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -151:sc= -0.47 (180deg=-1.7!) USER MOD Single : A 16 LYS NZ :NH3+ -113:sc= -0.082 (180deg=-1.97!) USER MOD Single : A 20 THR OG1 : rot 87:sc= 0.402 USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00803) USER MOD Single : A 25 THR OG1 : rot -148:sc= 0.592 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 160:sc= -0.0504 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -2.25 K(o=-2.2,f=-3.7!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.311 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 11.873 6.415 0.542 1.00 0.00 N ATOM 43 CA CYS A 4 10.547 6.580 -0.041 1.00 0.00 C ATOM 44 C CYS A 4 9.784 5.259 -0.043 1.00 0.00 C ATOM 45 O CYS A 4 8.559 5.238 0.069 1.00 0.00 O ATOM 46 CB CYS A 4 10.657 7.121 -1.468 1.00 0.00 C ATOM 47 SG CYS A 4 11.049 8.898 -1.562 1.00 0.00 S ATOM 0 HA CYS A 4 9.997 7.295 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.427 6.561 -1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.716 6.940 -1.987 1.00 0.00 H new ATOM 52 N THR A 5 10.518 4.158 -0.170 1.00 0.00 N ATOM 53 CA THR A 5 9.911 2.833 -0.186 1.00 0.00 C ATOM 54 C THR A 5 8.931 2.698 -1.348 1.00 0.00 C ATOM 55 O THR A 5 7.715 2.737 -1.156 1.00 0.00 O ATOM 56 CB THR A 5 9.194 2.561 1.138 1.00 0.00 C ATOM 57 OG1 THR A 5 10.091 2.685 2.227 1.00 0.00 O ATOM 58 CG2 THR A 5 8.571 1.184 1.210 1.00 0.00 C ATOM 0 H THR A 5 11.534 4.158 -0.263 1.00 0.00 H new ATOM 0 HA THR A 5 10.705 2.098 -0.317 1.00 0.00 H new ATOM 0 HB THR A 5 8.399 3.304 1.194 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.614 2.509 3.065 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.079 1.057 2.174 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.837 1.074 0.411 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.347 0.427 1.096 1.00 0.00 H new ATOM 66 N THR A 6 9.468 2.541 -2.554 1.00 0.00 N ATOM 67 CA THR A 6 8.640 2.402 -3.747 1.00 0.00 C ATOM 68 C THR A 6 7.694 1.212 -3.620 1.00 0.00 C ATOM 69 O THR A 6 8.132 0.065 -3.529 1.00 0.00 O ATOM 70 CB THR A 6 9.520 2.237 -4.987 1.00 0.00 C ATOM 71 OG1 THR A 6 10.429 1.163 -4.819 1.00 0.00 O ATOM 72 CG2 THR A 6 10.327 3.474 -5.317 1.00 0.00 C ATOM 0 H THR A 6 10.472 2.507 -2.731 1.00 0.00 H new ATOM 0 HA THR A 6 8.043 3.308 -3.850 1.00 0.00 H new ATOM 0 HB THR A 6 8.829 2.044 -5.807 1.00 0.00 H new ATOM 0 HG1 THR A 6 9.988 0.433 -4.336 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.929 3.289 -6.207 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.652 4.310 -5.502 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.982 3.715 -4.480 1.00 0.00 H new ATOM 80 N GLY A 7 6.396 1.494 -3.614 1.00 0.00 N ATOM 81 CA GLY A 7 5.408 0.438 -3.497 1.00 0.00 C ATOM 82 C GLY A 7 4.041 0.862 -4.000 1.00 0.00 C ATOM 83 O GLY A 7 3.797 2.050 -4.212 1.00 0.00 O ATOM 0 H GLY A 7 6.010 2.435 -3.688 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.744 -0.433 -4.059 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.329 0.133 -2.454 1.00 0.00 H new ATOM 87 N PRO A 8 3.119 -0.095 -4.202 1.00 0.00 N ATOM 88 CA PRO A 8 1.766 0.200 -4.685 1.00 0.00 C ATOM 89 C PRO A 8 1.070 1.267 -3.847 1.00 0.00 C ATOM 90 O PRO A 8 0.187 1.973 -4.334 1.00 0.00 O ATOM 91 CB PRO A 8 1.040 -1.141 -4.554 1.00 0.00 C ATOM 92 CG PRO A 8 2.118 -2.165 -4.618 1.00 0.00 C ATOM 93 CD PRO A 8 3.324 -1.538 -3.974 1.00 0.00 C ATOM 0 HA PRO A 8 1.775 0.597 -5.700 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.491 -1.203 -3.615 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.316 -1.279 -5.357 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.824 -3.074 -4.094 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.328 -2.446 -5.650 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.380 -1.773 -2.911 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.251 -1.889 -4.428 1.00 0.00 H new ATOM 101 N CYS A 9 1.472 1.379 -2.585 1.00 0.00 N ATOM 102 CA CYS A 9 0.884 2.360 -1.680 1.00 0.00 C ATOM 103 C CYS A 9 1.757 3.607 -1.585 1.00 0.00 C ATOM 104 O CYS A 9 1.789 4.276 -0.552 1.00 0.00 O ATOM 105 CB CYS A 9 0.692 1.751 -0.290 1.00 0.00 C ATOM 106 SG CYS A 9 -0.300 2.777 0.841 1.00 0.00 S ATOM 0 H CYS A 9 2.202 0.803 -2.166 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.088 2.649 -2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.213 0.778 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.671 1.578 0.158 1.00 0.00 H new ATOM 111 N CYS A 10 2.463 3.915 -2.668 1.00 0.00 N ATOM 112 CA CYS A 10 3.336 5.083 -2.705 1.00 0.00 C ATOM 113 C CYS A 10 3.675 5.461 -4.143 1.00 0.00 C ATOM 114 O CYS A 10 4.269 4.674 -4.879 1.00 0.00 O ATOM 115 CB CYS A 10 4.621 4.810 -1.921 1.00 0.00 C ATOM 116 SG CYS A 10 4.518 5.237 -0.152 1.00 0.00 S ATOM 0 H CYS A 10 2.448 3.372 -3.532 1.00 0.00 H new ATOM 0 HA CYS A 10 2.807 5.917 -2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.874 3.754 -2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.437 5.374 -2.373 1.00 0.00 H new ATOM 121 N ARG A 11 3.294 6.672 -4.536 1.00 0.00 N ATOM 122 CA ARG A 11 3.558 7.154 -5.887 1.00 0.00 C ATOM 123 C ARG A 11 5.038 7.472 -6.071 1.00 0.00 C ATOM 124 O ARG A 11 5.774 6.707 -6.695 1.00 0.00 O ATOM 125 CB ARG A 11 2.716 8.398 -6.181 1.00 0.00 C ATOM 126 CG ARG A 11 1.329 8.081 -6.716 1.00 0.00 C ATOM 127 CD ARG A 11 0.760 9.244 -7.512 1.00 0.00 C ATOM 128 NE ARG A 11 -0.470 8.880 -8.210 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.658 8.785 -7.617 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.781 9.025 -6.318 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.727 8.448 -8.326 1.00 0.00 N ATOM 0 H ARG A 11 2.802 7.337 -3.939 1.00 0.00 H new ATOM 0 HA ARG A 11 3.285 6.365 -6.588 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.619 8.985 -5.268 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.242 9.020 -6.905 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.376 7.194 -7.348 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.663 7.846 -5.886 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.562 10.080 -6.841 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.500 9.584 -8.236 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.416 8.687 -9.210 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.962 9.284 -5.767 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.694 8.950 -5.870 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.638 8.262 -9.325 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.638 8.375 -7.872 1.00 0.00 H new ATOM 145 N GLN A 12 5.469 8.604 -5.524 1.00 0.00 N ATOM 146 CA GLN A 12 6.862 9.023 -5.627 1.00 0.00 C ATOM 147 C GLN A 12 7.565 8.918 -4.277 1.00 0.00 C ATOM 148 O GLN A 12 8.781 8.737 -4.213 1.00 0.00 O ATOM 149 CB GLN A 12 6.947 10.458 -6.149 1.00 0.00 C ATOM 150 CG GLN A 12 6.550 10.599 -7.609 1.00 0.00 C ATOM 151 CD GLN A 12 7.157 11.826 -8.262 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.711 11.750 -9.359 1.00 0.00 O ATOM 153 NE2 GLN A 12 7.057 12.966 -7.588 1.00 0.00 N ATOM 0 H GLN A 12 4.873 9.248 -5.004 1.00 0.00 H new ATOM 0 HA GLN A 12 7.364 8.357 -6.329 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.303 11.095 -5.543 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.966 10.822 -6.022 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.863 9.709 -8.155 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.464 10.652 -7.683 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.589 12.983 -6.682 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.448 13.824 -7.977 1.00 0.00 H new ATOM 162 N CYS A 13 6.793 9.032 -3.201 1.00 0.00 N ATOM 163 CA CYS A 13 7.345 8.950 -1.853 1.00 0.00 C ATOM 164 C CYS A 13 6.232 8.922 -0.810 1.00 0.00 C ATOM 165 O CYS A 13 6.308 8.185 0.174 1.00 0.00 O ATOM 166 CB CYS A 13 8.278 10.133 -1.588 1.00 0.00 C ATOM 167 SG CYS A 13 9.622 9.770 -0.412 1.00 0.00 S ATOM 0 H CYS A 13 5.785 9.181 -3.236 1.00 0.00 H new ATOM 0 HA CYS A 13 7.914 8.023 -1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.714 10.457 -2.533 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.690 10.967 -1.205 1.00 0.00 H new ATOM 172 N LYS A 14 5.198 9.728 -1.031 1.00 0.00 N ATOM 173 CA LYS A 14 4.070 9.794 -0.109 1.00 0.00 C ATOM 174 C LYS A 14 3.296 8.481 -0.106 1.00 0.00 C ATOM 175 O LYS A 14 3.317 7.735 -1.085 1.00 0.00 O ATOM 176 CB LYS A 14 3.140 10.947 -0.490 1.00 0.00 C ATOM 177 CG LYS A 14 2.591 10.845 -1.904 1.00 0.00 C ATOM 178 CD LYS A 14 2.407 12.217 -2.530 1.00 0.00 C ATOM 179 CE LYS A 14 3.721 12.770 -3.059 1.00 0.00 C ATOM 180 NZ LYS A 14 4.420 13.605 -2.044 1.00 0.00 N ATOM 0 H LYS A 14 5.118 10.344 -1.840 1.00 0.00 H new ATOM 0 HA LYS A 14 4.460 9.968 0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.307 10.978 0.213 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.680 11.888 -0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.270 10.252 -2.517 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.636 10.320 -1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.684 12.153 -3.344 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.994 12.903 -1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.368 11.945 -3.358 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.531 13.366 -3.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.993 14.328 -2.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.718 14.069 -1.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.038 13.002 -1.465 1.00 0.00 H new ATOM 194 N LEU A 15 2.615 8.203 1.000 1.00 0.00 N ATOM 195 CA LEU A 15 1.835 6.977 1.128 1.00 0.00 C ATOM 196 C LEU A 15 0.343 7.264 1.001 1.00 0.00 C ATOM 197 O LEU A 15 -0.152 8.270 1.509 1.00 0.00 O ATOM 198 CB LEU A 15 2.123 6.300 2.470 1.00 0.00 C ATOM 199 CG LEU A 15 2.314 7.253 3.651 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.942 6.567 4.956 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.749 7.755 3.701 1.00 0.00 C ATOM 0 H LEU A 15 2.587 8.809 1.820 1.00 0.00 H new ATOM 0 HA LEU A 15 2.128 6.306 0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.302 5.621 2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.021 5.691 2.366 1.00 0.00 H new ATOM 0 HG LEU A 15 1.654 8.109 3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.084 7.260 5.785 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.898 6.255 4.919 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.577 5.693 5.101 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.868 8.432 4.547 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.427 6.909 3.815 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.982 8.284 2.777 1.00 0.00 H new ATOM 213 N LYS A 16 -0.369 6.373 0.318 1.00 0.00 N ATOM 214 CA LYS A 16 -1.806 6.527 0.121 1.00 0.00 C ATOM 215 C LYS A 16 -2.529 6.687 1.457 1.00 0.00 C ATOM 216 O LYS A 16 -2.065 6.194 2.486 1.00 0.00 O ATOM 217 CB LYS A 16 -2.370 5.323 -0.636 1.00 0.00 C ATOM 218 CG LYS A 16 -1.668 5.051 -1.956 1.00 0.00 C ATOM 219 CD LYS A 16 -2.417 5.673 -3.124 1.00 0.00 C ATOM 220 CE LYS A 16 -1.806 7.003 -3.532 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.545 8.157 -2.949 1.00 0.00 N ATOM 0 H LYS A 16 0.027 5.535 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.970 7.429 -0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.293 4.438 -0.004 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.431 5.488 -0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.654 5.449 -1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.582 3.975 -2.109 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.402 4.989 -3.973 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.462 5.820 -2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.765 7.038 -3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.806 7.084 -4.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.011 8.691 -3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.263 7.808 -2.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.879 8.778 -2.447 1.00 0.00 H new ATOM 235 N PRO A 17 -3.679 7.382 1.458 1.00 0.00 N ATOM 236 CA PRO A 17 -4.466 7.606 2.676 1.00 0.00 C ATOM 237 C PRO A 17 -4.774 6.309 3.415 1.00 0.00 C ATOM 238 O PRO A 17 -4.989 5.266 2.797 1.00 0.00 O ATOM 239 CB PRO A 17 -5.757 8.242 2.155 1.00 0.00 C ATOM 240 CG PRO A 17 -5.374 8.877 0.864 1.00 0.00 C ATOM 241 CD PRO A 17 -4.302 8.004 0.275 1.00 0.00 C ATOM 0 HA PRO A 17 -3.931 8.224 3.397 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.537 7.494 2.012 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.147 8.978 2.858 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.231 8.948 0.194 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.008 9.892 1.022 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.719 7.256 -0.400 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.581 8.585 -0.300 1.00 0.00 H new ATOM 249 N ALA A 18 -4.794 6.382 4.742 1.00 0.00 N ATOM 250 CA ALA A 18 -5.077 5.214 5.567 1.00 0.00 C ATOM 251 C ALA A 18 -6.464 4.655 5.267 1.00 0.00 C ATOM 252 O ALA A 18 -7.477 5.258 5.619 1.00 0.00 O ATOM 253 CB ALA A 18 -4.957 5.569 7.042 1.00 0.00 C ATOM 0 H ALA A 18 -4.618 7.238 5.268 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.343 4.444 5.329 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.171 4.688 7.647 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.945 5.916 7.252 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.669 6.358 7.285 1.00 0.00 H new ATOM 259 N GLY A 19 -6.500 3.499 4.612 1.00 0.00 N ATOM 260 CA GLY A 19 -7.767 2.877 4.274 1.00 0.00 C ATOM 261 C GLY A 19 -8.013 2.834 2.778 1.00 0.00 C ATOM 262 O GLY A 19 -9.159 2.790 2.332 1.00 0.00 O ATOM 0 H GLY A 19 -5.675 2.982 4.309 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.787 1.862 4.671 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.577 3.424 4.756 1.00 0.00 H new ATOM 266 N THR A 20 -6.934 2.848 2.001 1.00 0.00 N ATOM 267 CA THR A 20 -7.038 2.810 0.547 1.00 0.00 C ATOM 268 C THR A 20 -6.471 1.505 -0.002 1.00 0.00 C ATOM 269 O THR A 20 -5.260 1.283 0.025 1.00 0.00 O ATOM 270 CB THR A 20 -6.301 4.000 -0.069 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.808 5.221 0.439 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.403 4.052 -1.578 1.00 0.00 C ATOM 0 H THR A 20 -5.978 2.885 2.354 1.00 0.00 H new ATOM 0 HA THR A 20 -8.093 2.869 0.280 1.00 0.00 H new ATOM 0 HB THR A 20 -5.254 3.864 0.203 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.345 5.445 1.273 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.858 4.920 -1.950 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.974 3.145 -2.003 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.451 4.129 -1.869 1.00 0.00 H new ATOM 280 N THR A 21 -7.353 0.645 -0.500 1.00 0.00 N ATOM 281 CA THR A 21 -6.940 -0.639 -1.055 1.00 0.00 C ATOM 282 C THR A 21 -5.981 -0.443 -2.225 1.00 0.00 C ATOM 283 O THR A 21 -6.386 -0.022 -3.309 1.00 0.00 O ATOM 284 CB THR A 21 -8.162 -1.442 -1.507 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.351 -0.899 -0.960 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.098 -2.900 -1.109 1.00 0.00 C ATOM 0 H THR A 21 -8.358 0.814 -0.531 1.00 0.00 H new ATOM 0 HA THR A 21 -6.421 -1.194 -0.274 1.00 0.00 H new ATOM 0 HB THR A 21 -8.164 -1.378 -2.595 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.611 -1.414 -0.168 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.994 -3.412 -1.459 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.218 -3.361 -1.557 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.036 -2.978 -0.024 1.00 0.00 H new ATOM 294 N CYS A 22 -4.709 -0.751 -1.998 1.00 0.00 N ATOM 295 CA CYS A 22 -3.691 -0.610 -3.033 1.00 0.00 C ATOM 296 C CYS A 22 -3.805 -1.729 -4.064 1.00 0.00 C ATOM 297 O CYS A 22 -3.700 -1.491 -5.267 1.00 0.00 O ATOM 298 CB CYS A 22 -2.295 -0.617 -2.408 1.00 0.00 C ATOM 299 SG CYS A 22 -1.962 -2.059 -1.346 1.00 0.00 S ATOM 0 H CYS A 22 -4.358 -1.100 -1.106 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.851 0.343 -3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.552 -0.587 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.168 0.291 -1.819 1.00 0.00 H new ATOM 304 N TRP A 23 -4.019 -2.949 -3.583 1.00 0.00 N ATOM 305 CA TRP A 23 -4.147 -4.106 -4.463 1.00 0.00 C ATOM 306 C TRP A 23 -5.555 -4.688 -4.395 1.00 0.00 C ATOM 307 O TRP A 23 -6.039 -5.043 -3.320 1.00 0.00 O ATOM 308 CB TRP A 23 -3.122 -5.176 -4.085 1.00 0.00 C ATOM 309 CG TRP A 23 -2.693 -6.023 -5.243 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.637 -5.651 -6.555 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.260 -7.388 -5.194 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.196 -6.700 -7.325 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.958 -7.777 -6.513 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.098 -8.318 -4.163 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.503 -9.056 -6.826 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -1.647 -9.586 -4.475 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.354 -9.945 -5.797 1.00 0.00 C ATOM 0 H TRP A 23 -4.107 -3.163 -2.590 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.958 -3.777 -5.485 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.246 -4.693 -3.653 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.545 -5.818 -3.312 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.901 -4.674 -6.933 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.067 -6.680 -8.337 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.321 -8.050 -3.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.276 -9.336 -7.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.518 -10.313 -3.686 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.003 -10.944 -6.008 1.00 0.00 H new ATOM 328 N LYS A 24 -6.207 -4.783 -5.549 1.00 0.00 N ATOM 329 CA LYS A 24 -7.560 -5.323 -5.620 1.00 0.00 C ATOM 330 C LYS A 24 -7.620 -6.517 -6.568 1.00 0.00 C ATOM 331 O LYS A 24 -8.048 -6.391 -7.715 1.00 0.00 O ATOM 332 CB LYS A 24 -8.539 -4.242 -6.081 1.00 0.00 C ATOM 333 CG LYS A 24 -9.984 -4.711 -6.131 1.00 0.00 C ATOM 334 CD LYS A 24 -10.947 -3.585 -5.789 1.00 0.00 C ATOM 335 CE LYS A 24 -11.324 -3.603 -4.316 1.00 0.00 C ATOM 336 NZ LYS A 24 -12.314 -4.672 -4.010 1.00 0.00 N ATOM 0 H LYS A 24 -5.821 -4.493 -6.447 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.843 -5.659 -4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.466 -3.387 -5.409 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.244 -3.895 -7.071 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.209 -5.094 -7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.124 -5.536 -5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.491 -2.627 -6.037 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.847 -3.677 -6.397 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.428 -3.754 -3.714 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.737 -2.634 -4.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.609 -4.598 -3.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.144 -4.563 -4.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.881 -5.603 -4.174 1.00 0.00 H new ATOM 350 N THR A 25 -7.188 -7.675 -6.080 1.00 0.00 N ATOM 351 CA THR A 25 -7.193 -8.892 -6.883 1.00 0.00 C ATOM 352 C THR A 25 -8.346 -9.806 -6.481 1.00 0.00 C ATOM 353 O THR A 25 -8.975 -9.607 -5.441 1.00 0.00 O ATOM 354 CB THR A 25 -5.864 -9.633 -6.732 1.00 0.00 C ATOM 355 OG1 THR A 25 -4.835 -8.743 -6.337 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.413 -10.320 -8.003 1.00 0.00 C ATOM 0 H THR A 25 -6.830 -7.796 -5.133 1.00 0.00 H new ATOM 0 HA THR A 25 -7.326 -8.607 -7.927 1.00 0.00 H new ATOM 0 HB THR A 25 -6.043 -10.393 -5.971 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.981 -9.043 -6.712 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.464 -10.826 -7.826 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.163 -11.050 -8.308 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.287 -9.579 -8.792 1.00 0.00 H new ATOM 364 N SER A 26 -8.619 -10.807 -7.311 1.00 0.00 N ATOM 365 CA SER A 26 -9.696 -11.752 -7.041 1.00 0.00 C ATOM 366 C SER A 26 -9.335 -12.673 -5.880 1.00 0.00 C ATOM 367 O SER A 26 -10.206 -13.113 -5.130 1.00 0.00 O ATOM 368 CB SER A 26 -10.000 -12.581 -8.290 1.00 0.00 C ATOM 369 OG SER A 26 -11.389 -12.837 -8.407 1.00 0.00 O ATOM 0 H SER A 26 -8.109 -10.985 -8.176 1.00 0.00 H new ATOM 0 HA SER A 26 -10.584 -11.183 -6.766 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.649 -12.052 -9.176 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.456 -13.524 -8.245 1.00 0.00 H new ATOM 0 HG SER A 26 -11.557 -13.367 -9.214 1.00 0.00 H new ATOM 375 N VAL A 27 -8.045 -12.960 -5.739 1.00 0.00 N ATOM 376 CA VAL A 27 -7.569 -13.829 -4.670 1.00 0.00 C ATOM 377 C VAL A 27 -7.596 -13.111 -3.325 1.00 0.00 C ATOM 378 O VAL A 27 -7.829 -13.728 -2.285 1.00 0.00 O ATOM 379 CB VAL A 27 -6.137 -14.326 -4.944 1.00 0.00 C ATOM 380 CG1 VAL A 27 -6.132 -15.343 -6.075 1.00 0.00 C ATOM 381 CG2 VAL A 27 -5.219 -13.156 -5.264 1.00 0.00 C ATOM 0 H VAL A 27 -7.311 -12.604 -6.351 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.242 -14.685 -4.636 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.763 -14.816 -4.045 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.112 -15.683 -6.254 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.755 -16.194 -5.801 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.525 -14.882 -6.981 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.211 -13.526 -5.455 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.588 -12.635 -6.148 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.199 -12.468 -4.419 1.00 0.00 H new ATOM 391 N SER A 28 -7.356 -11.804 -3.353 1.00 0.00 N ATOM 392 CA SER A 28 -7.352 -11.002 -2.135 1.00 0.00 C ATOM 393 C SER A 28 -7.126 -9.528 -2.456 1.00 0.00 C ATOM 394 O SER A 28 -7.157 -9.123 -3.618 1.00 0.00 O ATOM 395 CB SER A 28 -6.270 -11.498 -1.175 1.00 0.00 C ATOM 396 OG SER A 28 -6.705 -11.414 0.171 1.00 0.00 O ATOM 0 H SER A 28 -7.162 -11.278 -4.205 1.00 0.00 H new ATOM 0 HA SER A 28 -8.326 -11.107 -1.658 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.013 -12.530 -1.414 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.364 -10.906 -1.305 1.00 0.00 H new ATOM 0 HG SER A 28 -6.162 -12.010 0.728 1.00 0.00 H new ATOM 402 N SER A 29 -6.899 -8.730 -1.418 1.00 0.00 N ATOM 403 CA SER A 29 -6.668 -7.300 -1.589 1.00 0.00 C ATOM 404 C SER A 29 -5.978 -6.710 -0.363 1.00 0.00 C ATOM 405 O SER A 29 -6.315 -7.045 0.772 1.00 0.00 O ATOM 406 CB SER A 29 -7.991 -6.575 -1.842 1.00 0.00 C ATOM 407 OG SER A 29 -8.999 -7.026 -0.954 1.00 0.00 O ATOM 0 H SER A 29 -6.870 -9.049 -0.450 1.00 0.00 H new ATOM 0 HA SER A 29 -6.016 -7.163 -2.452 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.849 -5.501 -1.721 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.309 -6.740 -2.871 1.00 0.00 H new ATOM 0 HG SER A 29 -9.834 -6.546 -1.136 1.00 0.00 H new ATOM 413 N HIS A 30 -5.010 -5.831 -0.601 1.00 0.00 N ATOM 414 CA HIS A 30 -4.272 -5.194 0.483 1.00 0.00 C ATOM 415 C HIS A 30 -4.768 -3.771 0.718 1.00 0.00 C ATOM 416 O HIS A 30 -5.350 -3.152 -0.173 1.00 0.00 O ATOM 417 CB HIS A 30 -2.775 -5.180 0.170 1.00 0.00 C ATOM 418 CG HIS A 30 -2.191 -6.544 -0.027 1.00 0.00 C ATOM 419 ND1 HIS A 30 -0.874 -6.847 0.249 1.00 0.00 N ATOM 420 CD2 HIS A 30 -2.753 -7.693 -0.475 1.00 0.00 C ATOM 421 CE1 HIS A 30 -0.651 -8.121 -0.022 1.00 0.00 C ATOM 422 NE2 HIS A 30 -1.775 -8.656 -0.461 1.00 0.00 N ATOM 0 H HIS A 30 -4.718 -5.544 -1.535 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.441 -5.772 1.392 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.606 -4.588 -0.730 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.247 -4.682 0.983 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.180 -6.190 0.607 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.779 -7.826 -0.785 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.291 -8.637 0.096 1.00 0.00 H new ATOM 431 N TYR A 31 -4.534 -3.259 1.922 1.00 0.00 N ATOM 432 CA TYR A 31 -4.957 -1.908 2.273 1.00 0.00 C ATOM 433 C TYR A 31 -3.776 -1.080 2.767 1.00 0.00 C ATOM 434 O TYR A 31 -2.682 -1.604 2.977 1.00 0.00 O ATOM 435 CB TYR A 31 -6.045 -1.956 3.347 1.00 0.00 C ATOM 436 CG TYR A 31 -7.427 -2.235 2.799 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.276 -1.196 2.440 1.00 0.00 C ATOM 438 CD2 TYR A 31 -7.881 -3.538 2.640 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.539 -1.447 1.939 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.143 -3.798 2.139 1.00 0.00 C ATOM 441 CZ TYR A 31 -9.967 -2.749 1.790 1.00 0.00 C ATOM 442 OH TYR A 31 -11.224 -3.004 1.291 1.00 0.00 O ATOM 0 H TYR A 31 -4.054 -3.759 2.671 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.360 -1.435 1.377 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.790 -2.726 4.076 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.060 -1.005 3.880 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.943 -0.175 2.554 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.238 -4.362 2.912 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.187 -0.628 1.666 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.481 -4.817 2.022 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.369 -3.972 1.248 1.00 0.00 H new ATOM 452 N CYS A 32 -4.004 0.217 2.950 1.00 0.00 N ATOM 453 CA CYS A 32 -2.959 1.118 3.419 1.00 0.00 C ATOM 454 C CYS A 32 -3.262 1.615 4.828 1.00 0.00 C ATOM 455 O CYS A 32 -4.337 2.154 5.089 1.00 0.00 O ATOM 456 CB CYS A 32 -2.817 2.307 2.467 1.00 0.00 C ATOM 457 SG CYS A 32 -2.120 1.878 0.839 1.00 0.00 S ATOM 0 H CYS A 32 -4.904 0.667 2.780 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.020 0.565 3.442 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.797 2.762 2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.182 3.060 2.935 1.00 0.00 H new ATOM 462 N THR A 33 -2.307 1.431 5.734 1.00 0.00 N ATOM 463 CA THR A 33 -2.473 1.863 7.117 1.00 0.00 C ATOM 464 C THR A 33 -1.839 3.232 7.344 1.00 0.00 C ATOM 465 O THR A 33 -1.520 3.597 8.476 1.00 0.00 O ATOM 466 CB THR A 33 -1.855 0.838 8.069 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.472 0.681 7.808 1.00 0.00 O ATOM 468 CG2 THR A 33 -2.498 -0.529 7.974 1.00 0.00 C ATOM 0 H THR A 33 -1.411 0.986 5.535 1.00 0.00 H new ATOM 0 HA THR A 33 -3.541 1.942 7.320 1.00 0.00 H new ATOM 0 HB THR A 33 -2.025 1.234 9.070 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.095 0.023 8.428 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.013 -1.209 8.675 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.557 -0.451 8.218 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.387 -0.914 6.960 1.00 0.00 H new ATOM 476 N GLY A 34 -1.660 3.989 6.264 1.00 0.00 N ATOM 477 CA GLY A 34 -1.065 5.310 6.371 1.00 0.00 C ATOM 478 C GLY A 34 0.245 5.304 7.136 1.00 0.00 C ATOM 479 O GLY A 34 0.622 6.307 7.742 1.00 0.00 O ATOM 0 H GLY A 34 -1.917 3.711 5.317 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.895 5.709 5.371 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.767 5.981 6.867 1.00 0.00 H new ATOM 483 N ARG A 35 0.939 4.171 7.110 1.00 0.00 N ATOM 484 CA ARG A 35 2.213 4.039 7.808 1.00 0.00 C ATOM 485 C ARG A 35 3.365 3.899 6.821 1.00 0.00 C ATOM 486 O ARG A 35 4.205 4.790 6.698 1.00 0.00 O ATOM 487 CB ARG A 35 2.181 2.832 8.748 1.00 0.00 C ATOM 488 CG ARG A 35 2.919 3.061 10.057 1.00 0.00 C ATOM 489 CD ARG A 35 4.410 2.809 9.908 1.00 0.00 C ATOM 490 NE ARG A 35 4.982 2.184 11.098 1.00 0.00 N ATOM 491 CZ ARG A 35 6.152 1.548 11.113 1.00 0.00 C ATOM 492 NH1 ARG A 35 6.876 1.452 10.005 1.00 0.00 N ATOM 493 NH2 ARG A 35 6.598 1.008 12.238 1.00 0.00 N ATOM 0 H ARG A 35 0.641 3.331 6.613 1.00 0.00 H new ATOM 0 HA ARG A 35 2.371 4.944 8.395 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.143 2.578 8.965 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.619 1.974 8.239 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.754 4.084 10.395 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.513 2.403 10.825 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.585 2.169 9.043 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.919 3.753 9.714 1.00 0.00 H new ATOM 0 HE ARG A 35 4.454 2.238 11.969 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.537 1.866 9.137 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.771 0.964 10.022 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.045 1.079 13.092 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.494 0.521 12.250 1.00 0.00 H new ATOM 507 N SER A 36 3.395 2.774 6.121 1.00 0.00 N ATOM 508 CA SER A 36 4.442 2.508 5.141 1.00 0.00 C ATOM 509 C SER A 36 3.842 2.187 3.776 1.00 0.00 C ATOM 510 O SER A 36 2.633 1.989 3.650 1.00 0.00 O ATOM 511 CB SER A 36 5.323 1.348 5.608 1.00 0.00 C ATOM 512 OG SER A 36 6.326 1.051 4.652 1.00 0.00 O ATOM 0 H SER A 36 2.705 2.028 6.213 1.00 0.00 H new ATOM 0 HA SER A 36 5.053 3.406 5.047 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.788 1.601 6.561 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.707 0.465 5.779 1.00 0.00 H new ATOM 0 HG SER A 36 6.876 0.307 4.975 1.00 0.00 H new ATOM 518 N CYS A 37 4.694 2.137 2.758 1.00 0.00 N ATOM 519 CA CYS A 37 4.247 1.840 1.402 1.00 0.00 C ATOM 520 C CYS A 37 4.026 0.342 1.217 1.00 0.00 C ATOM 521 O CYS A 37 3.221 -0.078 0.385 1.00 0.00 O ATOM 522 CB CYS A 37 5.271 2.345 0.383 1.00 0.00 C ATOM 523 SG CYS A 37 5.891 4.025 0.722 1.00 0.00 S ATOM 0 H CYS A 37 5.697 2.298 2.846 1.00 0.00 H new ATOM 0 HA CYS A 37 3.299 2.352 1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.115 1.656 0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.819 2.329 -0.609 1.00 0.00 H new ATOM 528 N GLU A 38 4.745 -0.461 1.996 1.00 0.00 N ATOM 529 CA GLU A 38 4.626 -1.912 1.915 1.00 0.00 C ATOM 530 C GLU A 38 3.214 -2.363 2.272 1.00 0.00 C ATOM 531 O GLU A 38 2.854 -2.437 3.447 1.00 0.00 O ATOM 532 CB GLU A 38 5.638 -2.580 2.847 1.00 0.00 C ATOM 533 CG GLU A 38 7.003 -2.792 2.211 1.00 0.00 C ATOM 534 CD GLU A 38 6.938 -3.656 0.967 1.00 0.00 C ATOM 535 OE1 GLU A 38 6.561 -4.841 1.086 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.265 -3.148 -0.126 1.00 0.00 O ATOM 0 H GLU A 38 5.416 -0.131 2.690 1.00 0.00 H new ATOM 0 HA GLU A 38 4.835 -2.212 0.888 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.754 -1.968 3.742 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.243 -3.543 3.169 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.435 -1.824 1.955 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.670 -3.257 2.937 1.00 0.00 H new ATOM 543 N CYS A 39 2.418 -2.664 1.251 1.00 0.00 N ATOM 544 CA CYS A 39 1.044 -3.109 1.456 1.00 0.00 C ATOM 545 C CYS A 39 1.003 -4.382 2.301 1.00 0.00 C ATOM 546 O CYS A 39 1.406 -5.451 1.841 1.00 0.00 O ATOM 547 CB CYS A 39 0.362 -3.357 0.110 1.00 0.00 C ATOM 548 SG CYS A 39 -0.012 -1.839 -0.826 1.00 0.00 S ATOM 0 H CYS A 39 2.701 -2.608 0.273 1.00 0.00 H new ATOM 0 HA CYS A 39 0.509 -2.323 1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.002 -3.997 -0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.565 -3.904 0.280 1.00 0.00 H new ATOM 553 N PRO A 40 0.516 -4.289 3.552 1.00 0.00 N ATOM 554 CA PRO A 40 0.429 -5.446 4.451 1.00 0.00 C ATOM 555 C PRO A 40 -0.300 -6.622 3.811 1.00 0.00 C ATOM 556 O PRO A 40 -1.002 -6.461 2.813 1.00 0.00 O ATOM 557 CB PRO A 40 -0.363 -4.912 5.647 1.00 0.00 C ATOM 558 CG PRO A 40 -0.122 -3.443 5.636 1.00 0.00 C ATOM 559 CD PRO A 40 0.011 -3.057 4.189 1.00 0.00 C ATOM 0 HA PRO A 40 1.414 -5.831 4.715 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.425 -5.140 5.552 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.023 -5.362 6.580 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.946 -2.909 6.108 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.781 -3.191 6.192 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.945 -2.749 3.766 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.702 -2.224 4.057 1.00 0.00 H new ATOM 567 N SER A 41 -0.130 -7.805 4.393 1.00 0.00 N ATOM 568 CA SER A 41 -0.773 -9.009 3.880 1.00 0.00 C ATOM 569 C SER A 41 -1.960 -9.405 4.751 1.00 0.00 C ATOM 570 O SER A 41 -2.261 -10.588 4.907 1.00 0.00 O ATOM 571 CB SER A 41 0.233 -10.160 3.813 1.00 0.00 C ATOM 572 OG SER A 41 0.578 -10.611 5.111 1.00 0.00 O ATOM 0 H SER A 41 0.448 -7.955 5.220 1.00 0.00 H new ATOM 0 HA SER A 41 -1.138 -8.796 2.875 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.190 -10.984 3.239 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.130 -9.833 3.288 1.00 0.00 H new ATOM 0 HG SER A 41 1.221 -11.348 5.041 1.00 0.00 H new ATOM 578 N TYR A 42 -2.632 -8.407 5.316 1.00 0.00 N ATOM 579 CA TYR A 42 -3.788 -8.651 6.172 1.00 0.00 C ATOM 580 C TYR A 42 -5.058 -8.078 5.549 1.00 0.00 C ATOM 581 O TYR A 42 -5.471 -6.964 5.874 1.00 0.00 O ATOM 582 CB TYR A 42 -3.563 -8.038 7.555 1.00 0.00 C ATOM 583 CG TYR A 42 -2.485 -8.731 8.357 1.00 0.00 C ATOM 584 CD1 TYR A 42 -1.146 -8.610 8.008 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.806 -9.507 9.464 1.00 0.00 C ATOM 586 CE1 TYR A 42 -0.158 -9.242 8.739 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.824 -10.142 10.200 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.502 -10.007 9.833 1.00 0.00 C ATOM 589 OH TYR A 42 0.479 -10.638 10.563 1.00 0.00 O ATOM 0 H TYR A 42 -2.396 -7.422 5.197 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.911 -9.729 6.276 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.298 -6.987 7.439 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.498 -8.071 8.114 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.872 -8.012 7.151 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.841 -9.616 9.754 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.879 -9.137 8.455 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.091 -10.741 11.058 1.00 0.00 H new ATOM 0 HH TYR A 42 0.069 -11.135 11.301 1.00 0.00 H new ATOM 599 N PRO A 43 -5.697 -8.834 4.640 1.00 0.00 N ATOM 600 CA PRO A 43 -6.926 -8.395 3.971 1.00 0.00 C ATOM 601 C PRO A 43 -7.994 -7.942 4.961 1.00 0.00 C ATOM 602 O PRO A 43 -7.759 -7.905 6.169 1.00 0.00 O ATOM 603 CB PRO A 43 -7.390 -9.646 3.221 1.00 0.00 C ATOM 604 CG PRO A 43 -6.149 -10.439 3.001 1.00 0.00 C ATOM 605 CD PRO A 43 -5.273 -10.175 4.194 1.00 0.00 C ATOM 0 HA PRO A 43 -6.752 -7.534 3.325 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.121 -10.208 3.803 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.867 -9.387 2.276 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.375 -11.501 2.910 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.653 -10.139 2.078 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.420 -10.923 4.973 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.216 -10.195 3.928 1.00 0.00 H new ATOM 613 N GLY A 44 -9.167 -7.596 4.441 1.00 0.00 N ATOM 614 CA GLY A 44 -10.253 -7.149 5.293 1.00 0.00 C ATOM 615 C GLY A 44 -11.615 -7.390 4.672 1.00 0.00 C ATOM 616 O GLY A 44 -12.621 -7.338 5.410 1.00 0.00 O ATOM 617 OXT GLY A 44 -11.675 -7.629 3.448 1.00 0.00 O ATOM 0 H GLY A 44 -9.385 -7.617 3.445 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.197 -7.668 6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.134 -6.085 5.499 1.00 0.00 H new