USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 187 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 64:sc= -1.64! USER MOD Single : A 14 GLN : amide:sc= -1.34 K(o=-1.3,f=-6.1!) USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= -0.0355 (180deg=-0.261) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -70:sc= 0.781 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 8.064 -1.906 0.393 1.00 0.00 N ATOM 28 CA CYS A 2 6.676 -1.860 -0.031 1.00 0.00 C ATOM 29 C CYS A 2 5.761 -2.284 1.107 1.00 0.00 C ATOM 30 O CYS A 2 6.173 -2.997 2.024 1.00 0.00 O ATOM 31 CB CYS A 2 6.443 -2.757 -1.255 1.00 0.00 C ATOM 32 SG CYS A 2 6.390 -4.543 -0.895 1.00 0.00 S ATOM 0 HA CYS A 2 6.444 -0.832 -0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.504 -2.468 -1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.235 -2.570 -1.981 1.00 0.00 H new ATOM 37 N LEU A 3 4.523 -1.830 1.039 1.00 0.00 N ATOM 38 CA LEU A 3 3.525 -2.138 2.047 1.00 0.00 C ATOM 39 C LEU A 3 2.849 -3.463 1.728 1.00 0.00 C ATOM 40 O LEU A 3 2.560 -3.753 0.567 1.00 0.00 O ATOM 41 CB LEU A 3 2.489 -1.019 2.089 1.00 0.00 C ATOM 42 CG LEU A 3 3.016 0.347 2.536 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.962 1.422 2.330 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.442 0.305 3.993 1.00 0.00 C ATOM 0 H LEU A 3 4.181 -1.237 0.283 1.00 0.00 H new ATOM 0 HA LEU A 3 4.009 -2.221 3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.052 -0.914 1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.684 -1.317 2.761 1.00 0.00 H new ATOM 0 HG LEU A 3 3.885 0.591 1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.356 2.385 2.654 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.698 1.475 1.274 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.075 1.178 2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.814 1.285 4.292 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.588 0.036 4.614 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.231 -0.436 4.120 1.00 0.00 H new ATOM 56 N HIS A 4 2.608 -4.269 2.752 1.00 0.00 N ATOM 57 CA HIS A 4 1.983 -5.573 2.560 1.00 0.00 C ATOM 58 C HIS A 4 0.460 -5.447 2.612 1.00 0.00 C ATOM 59 O HIS A 4 -0.071 -4.352 2.808 1.00 0.00 O ATOM 60 CB HIS A 4 2.484 -6.584 3.613 1.00 0.00 C ATOM 61 CG HIS A 4 1.806 -6.501 4.951 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.192 -7.582 5.548 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.656 -5.468 5.809 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.695 -7.215 6.714 1.00 0.00 C ATOM 65 NE2 HIS A 4 0.964 -5.938 6.896 1.00 0.00 N ATOM 0 H HIS A 4 2.834 -4.046 3.721 1.00 0.00 H new ATOM 0 HA HIS A 4 2.265 -5.946 1.575 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.352 -7.591 3.218 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.554 -6.436 3.756 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.014 -4.459 5.666 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.159 -7.852 7.402 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.700 -5.388 7.713 1.00 0.00 H new ATOM 74 N ALA A 5 -0.230 -6.566 2.443 1.00 0.00 N ATOM 75 CA ALA A 5 -1.682 -6.589 2.496 1.00 0.00 C ATOM 76 C ALA A 5 -2.188 -6.137 3.858 1.00 0.00 C ATOM 77 O ALA A 5 -1.824 -6.695 4.894 1.00 0.00 O ATOM 78 CB ALA A 5 -2.207 -7.979 2.174 1.00 0.00 C ATOM 0 H ALA A 5 0.198 -7.475 2.267 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.055 -5.892 1.746 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.296 -7.976 2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.886 -8.266 1.173 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.816 -8.693 2.899 1.00 0.00 H new ATOM 84 N GLY A 6 -3.012 -5.112 3.840 1.00 0.00 N ATOM 85 CA GLY A 6 -3.605 -4.601 5.055 1.00 0.00 C ATOM 86 C GLY A 6 -2.908 -3.355 5.561 1.00 0.00 C ATOM 87 O GLY A 6 -3.044 -2.993 6.731 1.00 0.00 O ATOM 0 H GLY A 6 -3.287 -4.615 2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.657 -4.378 4.876 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.569 -5.372 5.825 1.00 0.00 H new ATOM 91 N ALA A 7 -2.156 -2.697 4.689 1.00 0.00 N ATOM 92 CA ALA A 7 -1.441 -1.481 5.078 1.00 0.00 C ATOM 93 C ALA A 7 -2.188 -0.243 4.598 1.00 0.00 C ATOM 94 O ALA A 7 -2.590 -0.177 3.451 1.00 0.00 O ATOM 95 CB ALA A 7 -0.033 -1.503 4.517 1.00 0.00 C ATOM 0 H ALA A 7 -2.024 -2.978 3.717 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.384 -1.443 6.166 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.491 -0.594 4.812 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.500 -2.371 4.905 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.076 -1.560 3.429 1.00 0.00 H new ATOM 101 N ALA A 8 -2.376 0.738 5.468 1.00 0.00 N ATOM 102 CA ALA A 8 -3.144 1.926 5.105 1.00 0.00 C ATOM 103 C ALA A 8 -2.473 2.708 3.984 1.00 0.00 C ATOM 104 O ALA A 8 -1.318 3.116 4.103 1.00 0.00 O ATOM 105 CB ALA A 8 -3.365 2.825 6.309 1.00 0.00 C ATOM 0 H ALA A 8 -2.013 0.739 6.421 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.113 1.581 4.745 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.939 3.701 6.008 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.913 2.278 7.076 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.402 3.142 6.708 1.00 0.00 H new ATOM 111 N CYS A 9 -3.203 2.905 2.896 1.00 0.00 N ATOM 112 CA CYS A 9 -2.696 3.676 1.765 1.00 0.00 C ATOM 113 C CYS A 9 -3.847 4.330 0.997 1.00 0.00 C ATOM 114 O CYS A 9 -4.982 4.326 1.460 1.00 0.00 O ATOM 115 CB CYS A 9 -1.888 2.773 0.831 1.00 0.00 C ATOM 116 SG CYS A 9 -2.900 1.666 -0.203 1.00 0.00 S ATOM 0 H CYS A 9 -4.148 2.543 2.770 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.046 4.462 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.275 3.398 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.206 2.169 1.429 1.00 0.00 H new ATOM 121 N SER A 10 -3.540 4.903 -0.169 1.00 0.00 N ATOM 122 CA SER A 10 -4.550 5.529 -1.037 1.00 0.00 C ATOM 123 C SER A 10 -5.070 6.831 -0.432 1.00 0.00 C ATOM 124 O SER A 10 -6.065 7.393 -0.896 1.00 0.00 O ATOM 125 CB SER A 10 -5.721 4.574 -1.292 1.00 0.00 C ATOM 126 OG SER A 10 -5.257 3.294 -1.670 1.00 0.00 O ATOM 0 H SER A 10 -2.591 4.948 -0.540 1.00 0.00 H new ATOM 0 HA SER A 10 -4.065 5.756 -1.987 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.331 4.493 -0.392 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.361 4.979 -2.076 1.00 0.00 H new ATOM 0 HG SER A 10 -4.753 2.897 -0.929 1.00 0.00 H new ATOM 132 N GLY A 11 -4.389 7.301 0.599 1.00 0.00 N ATOM 133 CA GLY A 11 -4.779 8.532 1.254 1.00 0.00 C ATOM 134 C GLY A 11 -3.968 9.709 0.762 1.00 0.00 C ATOM 135 O GLY A 11 -3.257 9.590 -0.239 1.00 0.00 O ATOM 0 H GLY A 11 -3.566 6.849 0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.838 8.720 1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.651 8.427 2.331 1.00 0.00 H new ATOM 139 N PRO A 12 -4.062 10.867 1.437 1.00 0.00 N ATOM 140 CA PRO A 12 -3.279 12.057 1.093 1.00 0.00 C ATOM 141 C PRO A 12 -1.782 11.771 1.102 1.00 0.00 C ATOM 142 O PRO A 12 -1.365 10.786 1.715 1.00 0.00 O ATOM 143 CB PRO A 12 -3.647 13.045 2.200 1.00 0.00 C ATOM 144 CG PRO A 12 -4.995 12.618 2.630 1.00 0.00 C ATOM 145 CD PRO A 12 -4.941 11.122 2.590 1.00 0.00 C ATOM 0 HA PRO A 12 -3.494 12.425 0.090 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.934 13.004 3.024 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.652 14.071 1.833 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.226 12.981 3.631 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.766 13.006 1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.533 10.706 3.511 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.929 10.684 2.452 1.00 0.00 H new ATOM 153 N ILE A 13 -0.995 12.678 0.504 1.00 0.00 N ATOM 154 CA ILE A 13 0.414 12.439 0.132 1.00 0.00 C ATOM 155 C ILE A 13 1.025 11.186 0.782 1.00 0.00 C ATOM 156 O ILE A 13 1.576 11.215 1.887 1.00 0.00 O ATOM 157 CB ILE A 13 1.289 13.675 0.444 1.00 0.00 C ATOM 158 CG1 ILE A 13 2.757 13.395 0.094 1.00 0.00 C ATOM 159 CG2 ILE A 13 1.131 14.100 1.898 1.00 0.00 C ATOM 160 CD1 ILE A 13 3.710 14.490 0.520 1.00 0.00 C ATOM 0 H ILE A 13 -1.321 13.613 0.260 1.00 0.00 H new ATOM 0 HA ILE A 13 0.403 12.259 -0.943 1.00 0.00 H new ATOM 0 HB ILE A 13 0.950 14.505 -0.176 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.060 12.460 0.565 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.842 13.252 -0.983 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.756 14.971 2.092 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.088 14.351 2.092 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.435 13.282 2.551 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.727 14.218 0.237 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.435 15.423 0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.656 14.619 1.601 1.00 0.00 H new ATOM 172 N GLN A 14 0.888 10.073 0.084 1.00 0.00 N ATOM 173 CA GLN A 14 1.408 8.804 0.551 1.00 0.00 C ATOM 174 C GLN A 14 2.317 8.201 -0.494 1.00 0.00 C ATOM 175 O GLN A 14 1.873 7.445 -1.361 1.00 0.00 O ATOM 176 CB GLN A 14 0.266 7.831 0.872 1.00 0.00 C ATOM 177 CG GLN A 14 0.738 6.409 1.157 1.00 0.00 C ATOM 178 CD GLN A 14 0.274 5.409 0.104 1.00 0.00 C ATOM 179 OE1 GLN A 14 -0.789 5.570 -0.500 1.00 0.00 O ATOM 180 NE2 GLN A 14 1.073 4.374 -0.125 1.00 0.00 N ATOM 0 H GLN A 14 0.415 10.025 -0.818 1.00 0.00 H new ATOM 0 HA GLN A 14 1.977 8.982 1.464 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.284 8.202 1.736 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.431 7.813 0.034 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.827 6.396 1.209 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.369 6.098 2.134 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.944 4.277 0.396 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.816 3.676 -0.822 1.00 0.00 H new ATOM 189 N LYS A 15 3.581 8.562 -0.462 1.00 0.00 N ATOM 190 CA LYS A 15 4.509 7.881 -1.320 1.00 0.00 C ATOM 191 C LYS A 15 5.163 6.742 -0.553 1.00 0.00 C ATOM 192 O LYS A 15 6.097 6.950 0.218 1.00 0.00 O ATOM 193 CB LYS A 15 5.548 8.870 -1.866 1.00 0.00 C ATOM 194 CG LYS A 15 6.168 9.772 -0.807 1.00 0.00 C ATOM 195 CD LYS A 15 7.069 10.831 -1.426 1.00 0.00 C ATOM 196 CE LYS A 15 8.298 10.219 -2.083 1.00 0.00 C ATOM 197 NZ LYS A 15 9.154 9.503 -1.102 1.00 0.00 N ATOM 0 H LYS A 15 3.974 9.296 0.127 1.00 0.00 H new ATOM 0 HA LYS A 15 3.982 7.457 -2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.342 8.310 -2.360 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.076 9.492 -2.626 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.378 10.257 -0.234 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.745 9.168 -0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.506 11.398 -2.167 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.382 11.536 -0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.985 9.527 -2.864 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.879 11.004 -2.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.088 9.323 -1.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.265 10.086 -0.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.709 8.598 -0.848 1.00 0.00 H new ATOM 211 N ILE A 16 4.684 5.544 -0.860 1.00 0.00 N ATOM 212 CA ILE A 16 5.207 4.260 -0.394 1.00 0.00 C ATOM 213 C ILE A 16 4.453 3.202 -1.172 1.00 0.00 C ATOM 214 O ILE A 16 3.320 2.877 -0.818 1.00 0.00 O ATOM 215 CB ILE A 16 4.969 3.940 1.110 1.00 0.00 C ATOM 216 CG1 ILE A 16 5.549 5.004 2.038 1.00 0.00 C ATOM 217 CG2 ILE A 16 5.576 2.580 1.440 1.00 0.00 C ATOM 218 CD1 ILE A 16 5.540 4.617 3.499 1.00 0.00 C ATOM 0 H ILE A 16 3.877 5.432 -1.474 1.00 0.00 H new ATOM 0 HA ILE A 16 6.287 4.288 -0.538 1.00 0.00 H new ATOM 0 HB ILE A 16 3.892 3.927 1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.574 5.216 1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.983 5.927 1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.411 2.354 2.493 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.105 1.813 0.826 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.647 2.601 1.237 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.968 5.425 4.092 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.515 4.434 3.821 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.131 3.712 3.639 1.00 0.00 H new ATOM 230 N PRO A 17 5.022 2.660 -2.242 1.00 0.00 N ATOM 231 CA PRO A 17 4.296 1.720 -3.080 1.00 0.00 C ATOM 232 C PRO A 17 4.073 0.399 -2.361 1.00 0.00 C ATOM 233 O PRO A 17 5.010 -0.189 -1.828 1.00 0.00 O ATOM 234 CB PRO A 17 5.208 1.540 -4.295 1.00 0.00 C ATOM 235 CG PRO A 17 6.577 1.878 -3.806 1.00 0.00 C ATOM 236 CD PRO A 17 6.400 2.892 -2.706 1.00 0.00 C ATOM 0 HA PRO A 17 3.301 2.076 -3.348 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.165 0.518 -4.672 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.909 2.195 -5.113 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.087 0.989 -3.436 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.188 2.283 -4.613 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.124 2.745 -1.904 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.534 3.910 -3.073 1.00 0.00 H new ATOM 244 N CYS A 18 2.835 -0.057 -2.321 1.00 0.00 N ATOM 245 CA CYS A 18 2.532 -1.320 -1.684 1.00 0.00 C ATOM 246 C CYS A 18 2.774 -2.456 -2.650 1.00 0.00 C ATOM 247 O CYS A 18 2.631 -2.287 -3.862 1.00 0.00 O ATOM 248 CB CYS A 18 1.072 -1.385 -1.243 1.00 0.00 C ATOM 249 SG CYS A 18 0.408 0.148 -0.526 1.00 0.00 S ATOM 0 H CYS A 18 2.030 0.426 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 18 3.179 -1.407 -0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.461 -1.658 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.966 -2.185 -0.510 1.00 0.00 H new ATOM 254 N CYS A 19 3.140 -3.613 -2.132 1.00 0.00 N ATOM 255 CA CYS A 19 3.094 -4.796 -2.955 1.00 0.00 C ATOM 256 C CYS A 19 1.669 -5.309 -2.881 1.00 0.00 C ATOM 257 O CYS A 19 1.348 -6.245 -2.148 1.00 0.00 O ATOM 258 CB CYS A 19 4.091 -5.843 -2.451 1.00 0.00 C ATOM 259 SG CYS A 19 5.842 -5.371 -2.668 1.00 0.00 S ATOM 0 H CYS A 19 3.462 -3.754 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 19 3.373 -4.577 -3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.904 -6.027 -1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.911 -6.782 -2.975 1.00 0.00 H new ATOM 264 N GLY A 20 0.820 -4.643 -3.642 1.00 0.00 N ATOM 265 CA GLY A 20 -0.595 -4.897 -3.605 1.00 0.00 C ATOM 266 C GLY A 20 -1.332 -3.854 -4.408 1.00 0.00 C ATOM 267 O GLY A 20 -0.711 -2.951 -4.973 1.00 0.00 O ATOM 0 H GLY A 20 1.098 -3.914 -4.299 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.804 -5.889 -4.005 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.947 -4.888 -2.573 1.00 0.00 H new ATOM 271 N THR A 21 -2.640 -3.953 -4.449 1.00 0.00 N ATOM 272 CA THR A 21 -3.457 -2.906 -5.023 1.00 0.00 C ATOM 273 C THR A 21 -3.938 -1.974 -3.908 1.00 0.00 C ATOM 274 O THR A 21 -4.494 -2.431 -2.915 1.00 0.00 O ATOM 275 CB THR A 21 -4.671 -3.504 -5.751 1.00 0.00 C ATOM 276 OG1 THR A 21 -4.264 -4.642 -6.525 1.00 0.00 O ATOM 277 CG2 THR A 21 -5.316 -2.476 -6.661 1.00 0.00 C ATOM 0 H THR A 21 -3.164 -4.751 -4.090 1.00 0.00 H new ATOM 0 HA THR A 21 -2.860 -2.348 -5.744 1.00 0.00 H new ATOM 0 HB THR A 21 -5.401 -3.812 -5.002 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.042 -5.020 -6.985 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.173 -2.923 -7.165 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.648 -1.623 -6.069 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.592 -2.142 -7.404 1.00 0.00 H new ATOM 285 N CYS A 22 -3.698 -0.684 -4.042 1.00 0.00 N ATOM 286 CA CYS A 22 -4.130 0.265 -3.034 1.00 0.00 C ATOM 287 C CYS A 22 -5.635 0.498 -3.116 1.00 0.00 C ATOM 288 O CYS A 22 -6.148 0.927 -4.150 1.00 0.00 O ATOM 289 CB CYS A 22 -3.368 1.576 -3.200 1.00 0.00 C ATOM 290 SG CYS A 22 -2.004 1.790 -2.019 1.00 0.00 S ATOM 0 H CYS A 22 -3.208 -0.270 -4.835 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.912 -0.146 -2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.970 1.627 -4.213 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.065 2.407 -3.089 1.00 0.00 H new ATOM 295 N SER A 23 -6.340 0.197 -2.031 1.00 0.00 N ATOM 296 CA SER A 23 -7.788 0.341 -1.997 1.00 0.00 C ATOM 297 C SER A 23 -8.259 0.658 -0.582 1.00 0.00 C ATOM 298 O SER A 23 -7.838 0.005 0.354 1.00 0.00 O ATOM 299 CB SER A 23 -8.447 -0.964 -2.459 1.00 0.00 C ATOM 300 OG SER A 23 -9.790 -0.748 -2.863 1.00 0.00 O ATOM 0 H SER A 23 -5.930 -0.149 -1.163 1.00 0.00 H new ATOM 0 HA SER A 23 -8.070 1.158 -2.661 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.879 -1.387 -3.288 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.421 -1.693 -1.649 1.00 0.00 H new ATOM 0 HG SER A 23 -10.185 -1.597 -3.154 1.00 0.00 H new ATOM 306 N ARG A 24 -9.102 1.678 -0.430 1.00 0.00 N ATOM 307 CA ARG A 24 -9.805 1.933 0.838 1.00 0.00 C ATOM 308 C ARG A 24 -8.857 2.069 2.033 1.00 0.00 C ATOM 309 O ARG A 24 -9.145 1.527 3.103 1.00 0.00 O ATOM 310 CB ARG A 24 -10.771 0.789 1.149 1.00 0.00 C ATOM 311 CG ARG A 24 -11.846 0.551 0.109 1.00 0.00 C ATOM 312 CD ARG A 24 -12.689 -0.653 0.495 1.00 0.00 C ATOM 313 NE ARG A 24 -13.844 -0.824 -0.380 1.00 0.00 N ATOM 314 CZ ARG A 24 -14.710 -1.830 -0.278 1.00 0.00 C ATOM 315 NH1 ARG A 24 -14.518 -2.788 0.621 1.00 0.00 N ATOM 316 NH2 ARG A 24 -15.759 -1.888 -1.087 1.00 0.00 N ATOM 0 H ARG A 24 -9.319 2.347 -1.169 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.332 2.877 0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.195 -0.129 1.269 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.252 0.991 2.106 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.479 1.434 0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.389 0.387 -0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.073 -1.551 0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.029 -0.540 1.524 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.997 -0.132 -1.113 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.705 -2.755 1.236 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.183 -3.557 0.697 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.903 -1.161 -1.788 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.422 -2.659 -1.008 1.00 0.00 H new ATOM 330 N ARG A 25 -7.744 2.774 1.865 1.00 0.00 N ATOM 331 CA ARG A 25 -6.756 2.903 2.932 1.00 0.00 C ATOM 332 C ARG A 25 -6.208 1.552 3.360 1.00 0.00 C ATOM 333 O ARG A 25 -5.922 1.327 4.533 1.00 0.00 O ATOM 334 CB ARG A 25 -7.317 3.662 4.136 1.00 0.00 C ATOM 335 CG ARG A 25 -7.158 5.164 4.011 1.00 0.00 C ATOM 336 CD ARG A 25 -7.723 5.891 5.216 1.00 0.00 C ATOM 337 NE ARG A 25 -9.158 5.672 5.376 1.00 0.00 N ATOM 338 CZ ARG A 25 -9.946 6.452 6.110 1.00 0.00 C ATOM 339 NH1 ARG A 25 -9.441 7.511 6.734 1.00 0.00 N ATOM 340 NH2 ARG A 25 -11.238 6.175 6.218 1.00 0.00 N ATOM 0 H ARG A 25 -7.503 3.264 1.003 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.930 3.485 2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.374 3.422 4.251 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.813 3.322 5.041 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.102 5.410 3.900 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.662 5.509 3.108 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.205 5.556 6.115 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.530 6.959 5.116 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.580 4.876 4.898 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.448 7.727 6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.047 8.108 7.297 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.627 5.364 5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.843 6.773 6.781 1.00 0.00 H new ATOM 354 N LYS A 26 -6.070 0.649 2.406 1.00 0.00 N ATOM 355 CA LYS A 26 -5.409 -0.613 2.652 1.00 0.00 C ATOM 356 C LYS A 26 -4.790 -1.167 1.379 1.00 0.00 C ATOM 357 O LYS A 26 -5.426 -1.240 0.327 1.00 0.00 O ATOM 358 CB LYS A 26 -6.375 -1.619 3.273 1.00 0.00 C ATOM 359 CG LYS A 26 -7.685 -1.781 2.512 1.00 0.00 C ATOM 360 CD LYS A 26 -8.673 -2.698 3.217 1.00 0.00 C ATOM 361 CE LYS A 26 -8.167 -4.129 3.268 1.00 0.00 C ATOM 362 NZ LYS A 26 -9.177 -5.059 3.838 1.00 0.00 N ATOM 0 H LYS A 26 -6.409 0.770 1.452 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.602 -0.435 3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.881 -2.589 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.597 -1.309 4.294 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.142 -0.801 2.374 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.475 -2.177 1.519 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.847 -2.336 4.230 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.632 -2.668 2.699 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.901 -4.455 2.262 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.258 -4.170 3.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.790 -6.024 3.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.413 -4.764 4.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.036 -5.040 3.252 1.00 0.00 H new ATOM 376 N CYS A 27 -3.528 -1.517 1.485 1.00 0.00 N ATOM 377 CA CYS A 27 -2.817 -2.165 0.411 1.00 0.00 C ATOM 378 C CYS A 27 -3.288 -3.599 0.349 1.00 0.00 C ATOM 379 O CYS A 27 -3.308 -4.277 1.374 1.00 0.00 O ATOM 380 CB CYS A 27 -1.310 -2.120 0.666 1.00 0.00 C ATOM 381 SG CYS A 27 -0.656 -0.468 1.096 1.00 0.00 S ATOM 0 H CYS A 27 -2.966 -1.359 2.321 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.013 -1.655 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.071 -2.812 1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.794 -2.479 -0.224 1.00 0.00 H new ATOM 386 N THR A 28 -3.684 -4.047 -0.829 1.00 0.00 N ATOM 387 CA THR A 28 -4.293 -5.357 -0.976 1.00 0.00 C ATOM 388 C THR A 28 -3.424 -6.261 -1.852 1.00 0.00 C ATOM 389 O THR A 28 -3.466 -6.121 -3.090 1.00 0.00 O ATOM 390 CB THR A 28 -5.737 -5.255 -1.551 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.734 -4.670 -2.858 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.626 -4.410 -0.647 1.00 0.00 C ATOM 393 OXT THR A 28 -2.691 -7.105 -1.298 1.00 0.00 O ATOM 0 H THR A 28 -3.595 -3.522 -1.699 1.00 0.00 H new ATOM 0 HA THR A 28 -4.364 -5.802 0.017 1.00 0.00 H new ATOM 0 HB THR A 28 -6.128 -6.271 -1.607 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.503 -3.720 -2.791 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.629 -4.355 -1.071 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.675 -4.864 0.343 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.211 -3.405 -0.565 1.00 0.00 H new