USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 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 28 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 HIS : no HD1:sc= -1.49 K(o=-1.5,f=-0.53) USER MOD Single : A 5 THR OG1 : rot -87:sc= -0.597 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0666 USER MOD Single : A 12 GLN : amide:sc= -0.618 K(o=-0.62,f=-2.3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -130:sc= -0.11 (180deg=-1.97!) USER MOD Single : A 20 THR OG1 : rot 84:sc= 1.26 USER MOD Single : A 21 THR OG1 : rot -80:sc= 0.487 USER MOD Single : A 25 THR OG1 : rot -54:sc= 0.936 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 61:sc= 1.25 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 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 -9.936 9.872 -0.526 1.00 0.00 N ATOM 43 CA CYS A 4 -9.156 9.091 -1.481 1.00 0.00 C ATOM 44 C CYS A 4 -8.032 8.324 -0.785 1.00 0.00 C ATOM 45 O CYS A 4 -7.394 7.464 -1.392 1.00 0.00 O ATOM 46 CB CYS A 4 -8.572 10.004 -2.561 1.00 0.00 C ATOM 47 SG CYS A 4 -9.561 10.073 -4.090 1.00 0.00 S ATOM 0 HA CYS A 4 -9.826 8.367 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.476 11.012 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.567 9.662 -2.806 1.00 0.00 H new ATOM 52 N THR A 5 -7.791 8.642 0.489 1.00 0.00 N ATOM 53 CA THR A 5 -6.741 7.984 1.269 1.00 0.00 C ATOM 54 C THR A 5 -5.457 7.833 0.456 1.00 0.00 C ATOM 55 O THR A 5 -5.245 6.819 -0.208 1.00 0.00 O ATOM 56 CB THR A 5 -7.216 6.614 1.765 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.142 5.889 2.335 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.826 5.751 0.681 1.00 0.00 C ATOM 0 H THR A 5 -8.311 9.353 1.003 1.00 0.00 H new ATOM 0 HA THR A 5 -6.524 8.616 2.131 1.00 0.00 H new ATOM 0 HB THR A 5 -7.988 6.832 2.503 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.671 5.396 1.632 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.138 4.798 1.108 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.691 6.259 0.255 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.088 5.574 -0.101 1.00 0.00 H new ATOM 66 N THR A 6 -4.604 8.851 0.513 1.00 0.00 N ATOM 67 CA THR A 6 -3.342 8.835 -0.218 1.00 0.00 C ATOM 68 C THR A 6 -2.295 8.005 0.517 1.00 0.00 C ATOM 69 O THR A 6 -2.454 7.689 1.697 1.00 0.00 O ATOM 70 CB THR A 6 -2.828 10.261 -0.421 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.194 11.086 0.672 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.352 10.912 -1.683 1.00 0.00 C ATOM 0 H THR A 6 -4.764 9.698 1.058 1.00 0.00 H new ATOM 0 HA THR A 6 -3.522 8.378 -1.191 1.00 0.00 H new ATOM 0 HB THR A 6 -1.745 10.169 -0.502 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.855 11.994 0.525 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.949 11.921 -1.766 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.045 10.326 -2.549 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.440 10.958 -1.644 1.00 0.00 H new ATOM 80 N GLY A 7 -1.224 7.654 -0.188 1.00 0.00 N ATOM 81 CA GLY A 7 -0.166 6.864 0.412 1.00 0.00 C ATOM 82 C GLY A 7 0.384 5.814 -0.536 1.00 0.00 C ATOM 83 O GLY A 7 -0.110 5.666 -1.653 1.00 0.00 O ATOM 0 H GLY A 7 -1.071 7.903 -1.165 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.642 7.524 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.546 6.376 1.309 1.00 0.00 H new ATOM 87 N PRO A 8 1.416 5.064 -0.115 1.00 0.00 N ATOM 88 CA PRO A 8 2.026 4.022 -0.947 1.00 0.00 C ATOM 89 C PRO A 8 1.124 2.801 -1.106 1.00 0.00 C ATOM 90 O PRO A 8 1.229 2.064 -2.086 1.00 0.00 O ATOM 91 CB PRO A 8 3.294 3.652 -0.177 1.00 0.00 C ATOM 92 CG PRO A 8 2.982 3.977 1.242 1.00 0.00 C ATOM 93 CD PRO A 8 2.071 5.174 1.203 1.00 0.00 C ATOM 0 HA PRO A 8 2.213 4.370 -1.963 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.537 2.596 -0.297 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.154 4.219 -0.534 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.499 3.135 1.738 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.892 4.197 1.801 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.345 5.153 2.015 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.628 6.106 1.298 1.00 0.00 H new ATOM 101 N CYS A 9 0.239 2.593 -0.136 1.00 0.00 N ATOM 102 CA CYS A 9 -0.679 1.459 -0.170 1.00 0.00 C ATOM 103 C CYS A 9 -2.016 1.857 -0.791 1.00 0.00 C ATOM 104 O CYS A 9 -3.081 1.531 -0.266 1.00 0.00 O ATOM 105 CB CYS A 9 -0.891 0.909 1.244 1.00 0.00 C ATOM 106 SG CYS A 9 -0.128 -0.721 1.529 1.00 0.00 S ATOM 0 H CYS A 9 0.138 3.194 0.682 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.237 0.679 -0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.484 1.620 1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.961 0.836 1.438 1.00 0.00 H new ATOM 111 N CYS A 10 -1.953 2.562 -1.917 1.00 0.00 N ATOM 112 CA CYS A 10 -3.158 3.002 -2.613 1.00 0.00 C ATOM 113 C CYS A 10 -3.132 2.557 -4.072 1.00 0.00 C ATOM 114 O CYS A 10 -2.082 2.192 -4.601 1.00 0.00 O ATOM 115 CB CYS A 10 -3.294 4.524 -2.536 1.00 0.00 C ATOM 116 SG CYS A 10 -2.894 5.230 -0.904 1.00 0.00 S ATOM 0 H CYS A 10 -1.081 2.841 -2.367 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.018 2.544 -2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.641 4.974 -3.284 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.316 4.800 -2.798 1.00 0.00 H new ATOM 121 N ARG A 11 -4.293 2.592 -4.717 1.00 0.00 N ATOM 122 CA ARG A 11 -4.402 2.193 -6.116 1.00 0.00 C ATOM 123 C ARG A 11 -4.244 3.394 -7.040 1.00 0.00 C ATOM 124 O ARG A 11 -3.766 3.267 -8.167 1.00 0.00 O ATOM 125 CB ARG A 11 -5.747 1.511 -6.372 1.00 0.00 C ATOM 126 CG ARG A 11 -5.675 0.387 -7.392 1.00 0.00 C ATOM 127 CD ARG A 11 -6.642 -0.736 -7.052 1.00 0.00 C ATOM 128 NE ARG A 11 -7.918 -0.591 -7.749 1.00 0.00 N ATOM 129 CZ ARG A 11 -8.104 -0.910 -9.028 1.00 0.00 C ATOM 130 NH1 ARG A 11 -7.102 -1.393 -9.751 1.00 0.00 N ATOM 131 NH2 ARG A 11 -9.297 -0.746 -9.584 1.00 0.00 N ATOM 0 H ARG A 11 -5.171 2.892 -4.294 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.599 1.487 -6.328 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.128 1.113 -5.431 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.464 2.257 -6.716 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.904 0.778 -8.383 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.659 -0.006 -7.431 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.192 -1.693 -7.315 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.816 -0.751 -5.976 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.712 -0.224 -7.225 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.183 -1.522 -9.327 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.251 -1.636 -10.731 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.071 -0.376 -9.032 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.441 -0.990 -10.564 1.00 0.00 H new ATOM 145 N GLN A 12 -4.650 4.558 -6.548 1.00 0.00 N ATOM 146 CA GLN A 12 -4.567 5.802 -7.309 1.00 0.00 C ATOM 147 C GLN A 12 -5.309 6.912 -6.574 1.00 0.00 C ATOM 148 O GLN A 12 -4.954 8.087 -6.675 1.00 0.00 O ATOM 149 CB GLN A 12 -5.156 5.622 -8.714 1.00 0.00 C ATOM 150 CG GLN A 12 -5.246 6.914 -9.511 1.00 0.00 C ATOM 151 CD GLN A 12 -6.636 7.518 -9.487 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.629 6.813 -9.306 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.715 8.831 -9.671 1.00 0.00 N ATOM 0 H GLN A 12 -5.045 4.668 -5.614 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.516 6.075 -7.408 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.545 4.908 -9.265 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.153 5.189 -8.628 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.534 7.635 -9.109 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.956 6.721 -10.544 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.866 9.377 -9.818 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.624 9.293 -9.666 1.00 0.00 H new ATOM 162 N CYS A 13 -6.342 6.525 -5.833 1.00 0.00 N ATOM 163 CA CYS A 13 -7.142 7.479 -5.074 1.00 0.00 C ATOM 164 C CYS A 13 -8.001 6.762 -4.038 1.00 0.00 C ATOM 165 O CYS A 13 -9.100 7.210 -3.711 1.00 0.00 O ATOM 166 CB CYS A 13 -8.030 8.295 -6.016 1.00 0.00 C ATOM 167 SG CYS A 13 -8.169 10.056 -5.568 1.00 0.00 S ATOM 0 H CYS A 13 -6.645 5.555 -5.742 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.463 8.154 -4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.634 8.219 -7.028 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.027 7.855 -6.030 1.00 0.00 H new ATOM 172 N LYS A 14 -7.493 5.645 -3.526 1.00 0.00 N ATOM 173 CA LYS A 14 -8.214 4.865 -2.528 1.00 0.00 C ATOM 174 C LYS A 14 -7.337 3.746 -1.974 1.00 0.00 C ATOM 175 O LYS A 14 -6.234 3.506 -2.467 1.00 0.00 O ATOM 176 CB LYS A 14 -9.490 4.277 -3.133 1.00 0.00 C ATOM 177 CG LYS A 14 -10.720 5.143 -2.918 1.00 0.00 C ATOM 178 CD LYS A 14 -11.973 4.299 -2.746 1.00 0.00 C ATOM 179 CE LYS A 14 -13.225 5.161 -2.713 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.856 5.276 -4.056 1.00 0.00 N ATOM 0 H LYS A 14 -6.585 5.260 -3.786 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.483 5.531 -1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.341 4.131 -4.203 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.668 3.293 -2.699 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.577 5.767 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.846 5.815 -3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.045 3.582 -3.564 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.902 3.724 -1.823 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.941 4.734 -2.011 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.972 6.155 -2.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.706 5.871 -3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.182 5.707 -4.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.121 4.330 -4.397 1.00 0.00 H new ATOM 194 N LEU A 15 -7.835 3.065 -0.948 1.00 0.00 N ATOM 195 CA LEU A 15 -7.100 1.971 -0.325 1.00 0.00 C ATOM 196 C LEU A 15 -6.807 0.867 -1.337 1.00 0.00 C ATOM 197 O LEU A 15 -7.656 0.522 -2.158 1.00 0.00 O ATOM 198 CB LEU A 15 -7.895 1.404 0.854 1.00 0.00 C ATOM 199 CG LEU A 15 -7.094 1.215 2.143 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.007 1.305 3.357 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.359 -0.117 2.122 1.00 0.00 C ATOM 0 H LEU A 15 -8.746 3.252 -0.530 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.151 2.363 0.041 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.734 2.068 1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.315 0.442 0.560 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.355 2.014 2.211 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.420 1.168 4.265 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.487 2.283 3.379 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.769 0.528 3.297 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.794 -0.235 3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.080 -0.929 2.031 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.675 -0.142 1.273 1.00 0.00 H new ATOM 213 N LYS A 16 -5.600 0.315 -1.270 1.00 0.00 N ATOM 214 CA LYS A 16 -5.196 -0.751 -2.178 1.00 0.00 C ATOM 215 C LYS A 16 -5.691 -2.106 -1.678 1.00 0.00 C ATOM 216 O LYS A 16 -5.758 -2.344 -0.472 1.00 0.00 O ATOM 217 CB LYS A 16 -3.673 -0.773 -2.326 1.00 0.00 C ATOM 218 CG LYS A 16 -3.200 -1.255 -3.688 1.00 0.00 C ATOM 219 CD LYS A 16 -1.803 -0.747 -4.004 1.00 0.00 C ATOM 220 CE LYS A 16 -1.566 -0.663 -5.503 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.156 -0.979 -5.861 1.00 0.00 N ATOM 0 H LYS A 16 -4.885 0.589 -0.596 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.645 -0.557 -3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.285 0.230 -2.150 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.251 -1.418 -1.555 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.206 -2.345 -3.712 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.894 -0.916 -4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.663 0.237 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.064 -1.410 -3.554 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.234 -1.355 -6.015 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.814 0.339 -5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.219 -0.236 -6.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.419 -1.028 -4.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.120 -1.894 -6.353 1.00 0.00 H new ATOM 235 N PRO A 17 -6.047 -3.018 -2.601 1.00 0.00 N ATOM 236 CA PRO A 17 -6.538 -4.352 -2.242 1.00 0.00 C ATOM 237 C PRO A 17 -5.597 -5.078 -1.287 1.00 0.00 C ATOM 238 O PRO A 17 -4.376 -4.974 -1.404 1.00 0.00 O ATOM 239 CB PRO A 17 -6.602 -5.083 -3.585 1.00 0.00 C ATOM 240 CG PRO A 17 -6.758 -4.002 -4.598 1.00 0.00 C ATOM 241 CD PRO A 17 -6.000 -2.820 -4.062 1.00 0.00 C ATOM 0 HA PRO A 17 -7.494 -4.306 -1.721 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.697 -5.664 -3.763 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.440 -5.779 -3.617 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.363 -4.313 -5.565 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.809 -3.756 -4.748 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.975 -2.799 -4.432 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.464 -1.878 -4.355 1.00 0.00 H new ATOM 249 N ALA A 18 -6.173 -5.815 -0.342 1.00 0.00 N ATOM 250 CA ALA A 18 -5.386 -6.560 0.632 1.00 0.00 C ATOM 251 C ALA A 18 -4.472 -7.568 -0.057 1.00 0.00 C ATOM 252 O ALA A 18 -4.936 -8.571 -0.600 1.00 0.00 O ATOM 253 CB ALA A 18 -6.301 -7.265 1.622 1.00 0.00 C ATOM 0 H ALA A 18 -7.182 -5.912 -0.231 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.760 -5.852 1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.699 -7.818 2.344 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.908 -6.527 2.146 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.952 -7.957 1.087 1.00 0.00 H new ATOM 259 N GLY A 19 -3.172 -7.294 -0.032 1.00 0.00 N ATOM 260 CA GLY A 19 -2.213 -8.185 -0.658 1.00 0.00 C ATOM 261 C GLY A 19 -1.507 -7.546 -1.839 1.00 0.00 C ATOM 262 O GLY A 19 -1.007 -8.243 -2.721 1.00 0.00 O ATOM 0 H GLY A 19 -2.765 -6.470 0.411 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.472 -8.492 0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.725 -9.088 -0.991 1.00 0.00 H new ATOM 266 N THR A 20 -1.466 -6.217 -1.856 1.00 0.00 N ATOM 267 CA THR A 20 -0.815 -5.487 -2.937 1.00 0.00 C ATOM 268 C THR A 20 0.490 -4.859 -2.457 1.00 0.00 C ATOM 269 O THR A 20 0.487 -3.977 -1.599 1.00 0.00 O ATOM 270 CB THR A 20 -1.746 -4.403 -3.482 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.024 -4.940 -3.772 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.227 -3.746 -4.743 1.00 0.00 C ATOM 0 H THR A 20 -1.876 -5.625 -1.134 1.00 0.00 H new ATOM 0 HA THR A 20 -0.587 -6.194 -3.735 1.00 0.00 H new ATOM 0 HB THR A 20 -1.803 -3.649 -2.697 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.563 -4.963 -2.954 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.935 -2.987 -5.076 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.263 -3.279 -4.540 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.108 -4.498 -5.523 1.00 0.00 H new ATOM 280 N THR A 21 1.604 -5.321 -3.016 1.00 0.00 N ATOM 281 CA THR A 21 2.916 -4.806 -2.642 1.00 0.00 C ATOM 282 C THR A 21 3.006 -3.304 -2.897 1.00 0.00 C ATOM 283 O THR A 21 2.368 -2.780 -3.810 1.00 0.00 O ATOM 284 CB THR A 21 4.017 -5.537 -3.418 1.00 0.00 C ATOM 285 OG1 THR A 21 3.472 -6.584 -4.201 1.00 0.00 O ATOM 286 CG2 THR A 21 5.078 -6.140 -2.522 1.00 0.00 C ATOM 0 H THR A 21 1.624 -6.050 -3.729 1.00 0.00 H new ATOM 0 HA THR A 21 3.056 -4.983 -1.576 1.00 0.00 H new ATOM 0 HB THR A 21 4.480 -4.776 -4.046 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.310 -7.366 -3.634 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.828 -6.643 -3.133 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.554 -5.351 -1.940 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.617 -6.861 -1.847 1.00 0.00 H new ATOM 294 N CYS A 22 3.803 -2.619 -2.084 1.00 0.00 N ATOM 295 CA CYS A 22 3.977 -1.177 -2.220 1.00 0.00 C ATOM 296 C CYS A 22 5.041 -0.855 -3.264 1.00 0.00 C ATOM 297 O CYS A 22 4.847 0.016 -4.113 1.00 0.00 O ATOM 298 CB CYS A 22 4.364 -0.561 -0.874 1.00 0.00 C ATOM 299 SG CYS A 22 2.983 -0.426 0.306 1.00 0.00 S ATOM 0 H CYS A 22 4.339 -3.039 -1.324 1.00 0.00 H new ATOM 0 HA CYS A 22 3.030 -0.750 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.154 -1.163 -0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.779 0.432 -1.047 1.00 0.00 H new ATOM 304 N TRP A 23 6.164 -1.561 -3.195 1.00 0.00 N ATOM 305 CA TRP A 23 7.259 -1.350 -4.135 1.00 0.00 C ATOM 306 C TRP A 23 8.109 -2.609 -4.272 1.00 0.00 C ATOM 307 O TRP A 23 9.166 -2.727 -3.654 1.00 0.00 O ATOM 308 CB TRP A 23 8.132 -0.179 -3.679 1.00 0.00 C ATOM 309 CG TRP A 23 9.235 0.148 -4.638 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.102 0.545 -5.937 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.642 0.105 -4.373 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.339 0.752 -6.497 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.301 0.489 -5.557 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.409 -0.220 -3.251 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.689 0.556 -5.648 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.787 -0.152 -3.343 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.414 0.233 -4.534 1.00 0.00 C ATOM 0 H TRP A 23 6.340 -2.285 -2.498 1.00 0.00 H new ATOM 0 HA TRP A 23 6.828 -1.116 -5.109 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.504 0.702 -3.544 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.564 -0.414 -2.706 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.161 0.677 -6.450 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.513 1.052 -7.456 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.934 -0.519 -2.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.176 0.852 -6.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.390 -0.400 -2.482 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.492 0.276 -4.574 1.00 0.00 H new ATOM 328 N ARG A 24 7.639 -3.548 -5.087 1.00 0.00 N ATOM 329 CA ARG A 24 8.355 -4.799 -5.306 1.00 0.00 C ATOM 330 C ARG A 24 9.647 -4.558 -6.081 1.00 0.00 C ATOM 331 O ARG A 24 9.657 -3.845 -7.084 1.00 0.00 O ATOM 332 CB ARG A 24 7.471 -5.792 -6.063 1.00 0.00 C ATOM 333 CG ARG A 24 7.951 -7.231 -5.966 1.00 0.00 C ATOM 334 CD ARG A 24 6.792 -8.211 -6.036 1.00 0.00 C ATOM 335 NE ARG A 24 7.110 -9.482 -5.390 1.00 0.00 N ATOM 336 CZ ARG A 24 6.425 -10.606 -5.589 1.00 0.00 C ATOM 337 NH1 ARG A 24 5.385 -10.621 -6.413 1.00 0.00 N ATOM 338 NH2 ARG A 24 6.781 -11.719 -4.962 1.00 0.00 N ATOM 0 H ARG A 24 6.765 -3.466 -5.607 1.00 0.00 H new ATOM 0 HA ARG A 24 8.609 -5.218 -4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.454 -5.730 -5.675 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.429 -5.502 -7.113 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.652 -7.437 -6.775 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.493 -7.373 -5.031 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.916 -7.771 -5.559 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.531 -8.390 -7.079 1.00 0.00 H new ATOM 0 HE ARG A 24 7.903 -9.510 -4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.106 -9.768 -6.898 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.864 -11.485 -6.561 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.580 -11.714 -4.327 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.256 -12.580 -5.114 1.00 0.00 H new ATOM 352 N THR A 25 10.735 -5.157 -5.608 1.00 0.00 N ATOM 353 CA THR A 25 12.033 -5.008 -6.256 1.00 0.00 C ATOM 354 C THR A 25 12.999 -6.094 -5.796 1.00 0.00 C ATOM 355 O THR A 25 14.203 -5.861 -5.687 1.00 0.00 O ATOM 356 CB THR A 25 12.619 -3.627 -5.958 1.00 0.00 C ATOM 357 OG1 THR A 25 13.846 -3.445 -6.642 1.00 0.00 O ATOM 358 CG2 THR A 25 12.876 -3.392 -4.485 1.00 0.00 C ATOM 0 H THR A 25 10.744 -5.750 -4.778 1.00 0.00 H new ATOM 0 HA THR A 25 11.888 -5.109 -7.332 1.00 0.00 H new ATOM 0 HB THR A 25 11.868 -2.914 -6.298 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.456 -4.179 -6.421 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.291 -2.394 -4.343 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.939 -3.477 -3.934 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.583 -4.135 -4.116 1.00 0.00 H new ATOM 366 N SER A 26 12.461 -7.282 -5.525 1.00 0.00 N ATOM 367 CA SER A 26 13.266 -8.417 -5.073 1.00 0.00 C ATOM 368 C SER A 26 13.614 -8.288 -3.595 1.00 0.00 C ATOM 369 O SER A 26 13.316 -9.175 -2.795 1.00 0.00 O ATOM 370 CB SER A 26 14.547 -8.543 -5.903 1.00 0.00 C ATOM 371 OG SER A 26 15.005 -9.883 -5.936 1.00 0.00 O ATOM 0 H SER A 26 11.465 -7.485 -5.611 1.00 0.00 H new ATOM 0 HA SER A 26 12.670 -9.319 -5.211 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.361 -8.194 -6.919 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.321 -7.901 -5.482 1.00 0.00 H new ATOM 0 HG SER A 26 15.823 -9.936 -6.474 1.00 0.00 H new ATOM 377 N VAL A 27 14.245 -7.178 -3.241 1.00 0.00 N ATOM 378 CA VAL A 27 14.637 -6.925 -1.860 1.00 0.00 C ATOM 379 C VAL A 27 13.464 -6.393 -1.045 1.00 0.00 C ATOM 380 O VAL A 27 13.359 -6.653 0.154 1.00 0.00 O ATOM 381 CB VAL A 27 15.800 -5.920 -1.781 1.00 0.00 C ATOM 382 CG1 VAL A 27 17.074 -6.530 -2.346 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.445 -4.634 -2.513 1.00 0.00 C ATOM 0 H VAL A 27 14.498 -6.435 -3.893 1.00 0.00 H new ATOM 0 HA VAL A 27 14.963 -7.878 -1.444 1.00 0.00 H new ATOM 0 HB VAL A 27 15.976 -5.678 -0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.885 -5.804 -2.281 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.337 -7.419 -1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.915 -6.804 -3.389 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.279 -3.935 -2.446 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.240 -4.856 -3.560 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.561 -4.188 -2.057 1.00 0.00 H new ATOM 393 N SER A 28 12.583 -5.646 -1.702 1.00 0.00 N ATOM 394 CA SER A 28 11.416 -5.076 -1.038 1.00 0.00 C ATOM 395 C SER A 28 10.141 -5.796 -1.465 1.00 0.00 C ATOM 396 O SER A 28 10.023 -6.246 -2.605 1.00 0.00 O ATOM 397 CB SER A 28 11.303 -3.583 -1.352 1.00 0.00 C ATOM 398 OG SER A 28 10.540 -2.911 -0.365 1.00 0.00 O ATOM 0 H SER A 28 12.655 -5.421 -2.694 1.00 0.00 H new ATOM 0 HA SER A 28 11.541 -5.205 0.037 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.299 -3.144 -1.408 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.839 -3.448 -2.329 1.00 0.00 H new ATOM 0 HG SER A 28 10.484 -1.958 -0.588 1.00 0.00 H new ATOM 404 N SER A 29 9.190 -5.900 -0.543 1.00 0.00 N ATOM 405 CA SER A 29 7.923 -6.565 -0.825 1.00 0.00 C ATOM 406 C SER A 29 6.954 -6.405 0.342 1.00 0.00 C ATOM 407 O SER A 29 6.788 -7.316 1.154 1.00 0.00 O ATOM 408 CB SER A 29 8.154 -8.050 -1.111 1.00 0.00 C ATOM 409 OG SER A 29 8.386 -8.274 -2.491 1.00 0.00 O ATOM 0 H SER A 29 9.272 -5.533 0.405 1.00 0.00 H new ATOM 0 HA SER A 29 7.484 -6.097 -1.706 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.007 -8.406 -0.533 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.287 -8.625 -0.787 1.00 0.00 H new ATOM 0 HG SER A 29 9.187 -7.785 -2.772 1.00 0.00 H new ATOM 415 N HIS A 30 6.316 -5.242 0.420 1.00 0.00 N ATOM 416 CA HIS A 30 5.363 -4.963 1.488 1.00 0.00 C ATOM 417 C HIS A 30 3.931 -4.995 0.962 1.00 0.00 C ATOM 418 O HIS A 30 3.443 -4.015 0.400 1.00 0.00 O ATOM 419 CB HIS A 30 5.656 -3.600 2.118 1.00 0.00 C ATOM 420 CG HIS A 30 6.989 -3.529 2.796 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.137 -3.237 4.136 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.240 -3.713 2.313 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.421 -3.245 4.447 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.111 -3.532 3.358 1.00 0.00 N ATOM 0 H HIS A 30 6.442 -4.478 -0.244 1.00 0.00 H new ATOM 0 HA HIS A 30 5.470 -5.738 2.247 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.610 -2.834 1.344 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.876 -3.369 2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.504 -3.957 1.294 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.836 -3.050 5.425 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.127 -3.607 3.303 1.00 0.00 H new ATOM 433 N TYR A 31 3.264 -6.129 1.149 1.00 0.00 N ATOM 434 CA TYR A 31 1.888 -6.290 0.693 1.00 0.00 C ATOM 435 C TYR A 31 0.926 -5.503 1.578 1.00 0.00 C ATOM 436 O TYR A 31 1.051 -5.505 2.803 1.00 0.00 O ATOM 437 CB TYR A 31 1.499 -7.769 0.689 1.00 0.00 C ATOM 438 CG TYR A 31 2.365 -8.621 -0.212 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.402 -9.385 0.309 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.146 -8.660 -1.583 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.196 -10.164 -0.511 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.935 -9.438 -2.410 1.00 0.00 C ATOM 443 CZ TYR A 31 3.959 -10.187 -1.869 1.00 0.00 C ATOM 444 OH TYR A 31 4.746 -10.962 -2.689 1.00 0.00 O ATOM 0 H TYR A 31 3.654 -6.950 1.613 1.00 0.00 H new ATOM 0 HA TYR A 31 1.821 -5.901 -0.323 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.559 -8.154 1.707 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.460 -7.862 0.374 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.591 -9.370 1.372 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.346 -8.073 -2.010 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.998 -10.752 -0.090 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.750 -9.459 -3.474 1.00 0.00 H new ATOM 0 HH TYR A 31 4.446 -10.866 -3.617 1.00 0.00 H new ATOM 454 N CYS A 32 -0.034 -4.832 0.950 1.00 0.00 N ATOM 455 CA CYS A 32 -1.017 -4.042 1.681 1.00 0.00 C ATOM 456 C CYS A 32 -1.991 -4.945 2.429 1.00 0.00 C ATOM 457 O CYS A 32 -2.197 -6.099 2.053 1.00 0.00 O ATOM 458 CB CYS A 32 -1.784 -3.130 0.721 1.00 0.00 C ATOM 459 SG CYS A 32 -0.761 -1.832 -0.047 1.00 0.00 S ATOM 0 H CYS A 32 -0.152 -4.820 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.486 -3.428 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.229 -3.740 -0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.605 -2.659 1.262 1.00 0.00 H new ATOM 464 N THR A 33 -2.589 -4.413 3.489 1.00 0.00 N ATOM 465 CA THR A 33 -3.542 -5.172 4.290 1.00 0.00 C ATOM 466 C THR A 33 -4.979 -4.763 3.973 1.00 0.00 C ATOM 467 O THR A 33 -5.903 -5.088 4.718 1.00 0.00 O ATOM 468 CB THR A 33 -3.261 -4.971 5.780 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.745 -3.714 6.216 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.789 -5.042 6.126 1.00 0.00 C ATOM 0 H THR A 33 -2.431 -3.459 3.814 1.00 0.00 H new ATOM 0 HA THR A 33 -3.423 -6.227 4.041 1.00 0.00 H new ATOM 0 HB THR A 33 -3.776 -5.789 6.284 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.557 -3.605 7.172 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.659 -4.891 7.198 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.396 -6.020 5.847 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.250 -4.266 5.583 1.00 0.00 H new ATOM 478 N GLY A 34 -5.164 -4.049 2.863 1.00 0.00 N ATOM 479 CA GLY A 34 -6.493 -3.611 2.472 1.00 0.00 C ATOM 480 C GLY A 34 -7.243 -2.928 3.601 1.00 0.00 C ATOM 481 O GLY A 34 -8.474 -2.925 3.625 1.00 0.00 O ATOM 0 H GLY A 34 -4.417 -3.767 2.229 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.411 -2.925 1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.068 -4.471 2.128 1.00 0.00 H new ATOM 485 N ARG A 35 -6.501 -2.348 4.539 1.00 0.00 N ATOM 486 CA ARG A 35 -7.105 -1.660 5.675 1.00 0.00 C ATOM 487 C ARG A 35 -6.731 -0.182 5.682 1.00 0.00 C ATOM 488 O ARG A 35 -7.551 0.675 6.013 1.00 0.00 O ATOM 489 CB ARG A 35 -6.665 -2.314 6.987 1.00 0.00 C ATOM 490 CG ARG A 35 -7.746 -2.321 8.055 1.00 0.00 C ATOM 491 CD ARG A 35 -8.639 -3.545 7.936 1.00 0.00 C ATOM 492 NE ARG A 35 -7.869 -4.787 7.928 1.00 0.00 N ATOM 493 CZ ARG A 35 -7.322 -5.327 9.015 1.00 0.00 C ATOM 494 NH1 ARG A 35 -7.457 -4.738 10.197 1.00 0.00 N ATOM 495 NH2 ARG A 35 -6.637 -6.458 8.919 1.00 0.00 N ATOM 0 H ARG A 35 -5.481 -2.341 4.535 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.188 -1.741 5.580 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.357 -3.340 6.787 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.791 -1.788 7.370 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.284 -2.301 9.042 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.351 -1.418 7.968 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.344 -3.561 8.767 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.227 -3.477 7.021 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.743 -5.268 7.038 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.982 -3.867 10.276 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.036 -5.156 11.026 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.529 -6.914 8.013 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.218 -6.872 9.751 1.00 0.00 H new ATOM 509 N SER A 36 -5.489 0.109 5.314 1.00 0.00 N ATOM 510 CA SER A 36 -5.004 1.484 5.277 1.00 0.00 C ATOM 511 C SER A 36 -4.091 1.705 4.075 1.00 0.00 C ATOM 512 O SER A 36 -3.738 0.760 3.369 1.00 0.00 O ATOM 513 CB SER A 36 -4.256 1.818 6.568 1.00 0.00 C ATOM 514 OG SER A 36 -5.139 2.325 7.554 1.00 0.00 O ATOM 0 H SER A 36 -4.799 -0.589 5.037 1.00 0.00 H new ATOM 0 HA SER A 36 -5.866 2.145 5.184 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.759 0.924 6.946 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.477 2.552 6.361 1.00 0.00 H new ATOM 0 HG SER A 36 -4.636 2.529 8.370 1.00 0.00 H new ATOM 520 N CYS A 37 -3.710 2.958 3.850 1.00 0.00 N ATOM 521 CA CYS A 37 -2.836 3.300 2.735 1.00 0.00 C ATOM 522 C CYS A 37 -1.404 3.535 3.211 1.00 0.00 C ATOM 523 O CYS A 37 -0.590 4.117 2.494 1.00 0.00 O ATOM 524 CB CYS A 37 -3.359 4.544 2.013 1.00 0.00 C ATOM 525 SG CYS A 37 -4.087 4.202 0.378 1.00 0.00 S ATOM 0 H CYS A 37 -3.993 3.752 4.424 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.832 2.460 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.109 5.026 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.540 5.253 1.893 1.00 0.00 H new ATOM 530 N GLU A 38 -1.101 3.079 4.424 1.00 0.00 N ATOM 531 CA GLU A 38 0.234 3.241 4.989 1.00 0.00 C ATOM 532 C GLU A 38 0.949 1.898 5.087 1.00 0.00 C ATOM 533 O GLU A 38 0.615 1.066 5.931 1.00 0.00 O ATOM 534 CB GLU A 38 0.149 3.889 6.373 1.00 0.00 C ATOM 535 CG GLU A 38 1.367 4.726 6.728 1.00 0.00 C ATOM 536 CD GLU A 38 1.358 6.084 6.054 1.00 0.00 C ATOM 537 OE1 GLU A 38 0.411 6.861 6.297 1.00 0.00 O ATOM 538 OE2 GLU A 38 2.298 6.371 5.283 1.00 0.00 O ATOM 0 H GLU A 38 -1.761 2.595 5.033 1.00 0.00 H new ATOM 0 HA GLU A 38 0.806 3.890 4.326 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.740 4.519 6.416 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.023 3.109 7.123 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.408 4.861 7.809 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.270 4.187 6.440 1.00 0.00 H new ATOM 545 N CYS A 39 1.934 1.692 4.218 1.00 0.00 N ATOM 546 CA CYS A 39 2.697 0.449 4.207 1.00 0.00 C ATOM 547 C CYS A 39 3.369 0.209 5.557 1.00 0.00 C ATOM 548 O CYS A 39 3.749 1.155 6.247 1.00 0.00 O ATOM 549 CB CYS A 39 3.750 0.484 3.097 1.00 0.00 C ATOM 550 SG CYS A 39 3.796 -1.020 2.069 1.00 0.00 S ATOM 0 H CYS A 39 2.222 2.370 3.512 1.00 0.00 H new ATOM 0 HA CYS A 39 2.005 -0.372 4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.558 1.344 2.456 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.732 0.634 3.546 1.00 0.00 H new ATOM 555 N PRO A 40 3.525 -1.067 5.954 1.00 0.00 N ATOM 556 CA PRO A 40 4.155 -1.425 7.229 1.00 0.00 C ATOM 557 C PRO A 40 5.520 -0.768 7.405 1.00 0.00 C ATOM 558 O PRO A 40 6.005 -0.074 6.512 1.00 0.00 O ATOM 559 CB PRO A 40 4.300 -2.946 7.141 1.00 0.00 C ATOM 560 CG PRO A 40 3.237 -3.374 6.190 1.00 0.00 C ATOM 561 CD PRO A 40 3.101 -2.257 5.193 1.00 0.00 C ATOM 0 HA PRO A 40 3.566 -1.090 8.082 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.290 -3.229 6.782 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.169 -3.413 8.117 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.508 -4.307 5.696 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.295 -3.550 6.710 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.731 -2.420 4.318 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.076 -2.161 4.835 1.00 0.00 H new ATOM 569 N SER A 41 6.134 -0.993 8.562 1.00 0.00 N ATOM 570 CA SER A 41 7.444 -0.423 8.855 1.00 0.00 C ATOM 571 C SER A 41 8.540 -1.472 8.703 1.00 0.00 C ATOM 572 O SER A 41 9.669 -1.155 8.329 1.00 0.00 O ATOM 573 CB SER A 41 7.467 0.155 10.271 1.00 0.00 C ATOM 574 OG SER A 41 8.719 0.752 10.559 1.00 0.00 O ATOM 0 H SER A 41 5.746 -1.566 9.312 1.00 0.00 H new ATOM 0 HA SER A 41 7.632 0.378 8.140 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.675 0.896 10.377 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.263 -0.636 10.993 1.00 0.00 H new ATOM 0 HG SER A 41 8.707 1.115 11.469 1.00 0.00 H new ATOM 580 N TYR A 42 8.200 -2.723 8.997 1.00 0.00 N ATOM 581 CA TYR A 42 9.155 -3.819 8.893 1.00 0.00 C ATOM 582 C TYR A 42 8.984 -4.569 7.574 1.00 0.00 C ATOM 583 O TYR A 42 7.943 -4.469 6.925 1.00 0.00 O ATOM 584 CB TYR A 42 8.985 -4.785 10.067 1.00 0.00 C ATOM 585 CG TYR A 42 7.548 -5.185 10.319 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.803 -4.577 11.321 1.00 0.00 C ATOM 587 CD2 TYR A 42 6.938 -6.172 9.555 1.00 0.00 C ATOM 588 CE1 TYR A 42 5.490 -4.940 11.555 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.626 -6.540 9.782 1.00 0.00 C ATOM 590 CZ TYR A 42 4.907 -5.922 10.783 1.00 0.00 C ATOM 591 OH TYR A 42 3.600 -6.286 11.012 1.00 0.00 O ATOM 0 H TYR A 42 7.270 -3.002 9.309 1.00 0.00 H new ATOM 0 HA TYR A 42 10.159 -3.395 8.922 1.00 0.00 H new ATOM 0 HB2 TYR A 42 9.575 -5.682 9.877 1.00 0.00 H new ATOM 0 HB3 TYR A 42 9.388 -4.323 10.968 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.257 -3.808 11.928 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.499 -6.659 8.771 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.924 -4.457 12.338 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.166 -7.308 9.178 1.00 0.00 H new ATOM 0 HH TYR A 42 3.341 -6.990 10.381 1.00 0.00 H new ATOM 601 N PRO A 43 10.010 -5.332 7.159 1.00 0.00 N ATOM 602 CA PRO A 43 9.968 -6.100 5.910 1.00 0.00 C ATOM 603 C PRO A 43 8.727 -6.981 5.813 1.00 0.00 C ATOM 604 O PRO A 43 8.259 -7.524 6.814 1.00 0.00 O ATOM 605 CB PRO A 43 11.231 -6.962 5.978 1.00 0.00 C ATOM 606 CG PRO A 43 12.158 -6.205 6.865 1.00 0.00 C ATOM 607 CD PRO A 43 11.289 -5.506 7.873 1.00 0.00 C ATOM 0 HA PRO A 43 9.926 -5.451 5.035 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.014 -7.951 6.383 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.663 -7.111 4.988 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.863 -6.876 7.356 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.746 -5.488 6.293 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.166 -6.100 8.778 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.714 -4.549 8.175 1.00 0.00 H new ATOM 615 N GLY A 44 8.197 -7.117 4.602 1.00 0.00 N ATOM 616 CA GLY A 44 7.015 -7.933 4.398 1.00 0.00 C ATOM 617 C GLY A 44 7.230 -9.378 4.803 1.00 0.00 C ATOM 618 O GLY A 44 8.250 -9.664 5.464 1.00 0.00 O ATOM 619 OXT GLY A 44 6.377 -10.224 4.459 1.00 0.00 O ATOM 0 H GLY A 44 8.565 -6.677 3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.187 -7.517 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.726 -7.893 3.348 1.00 0.00 H new