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 Set 1.1: A 23 SER OG : rot 180:sc= -0.365 USER MOD Set 1.2: A 28 THR OG1 : rot -76:sc= -0.529! USER MOD Single : A 4 HIS : no HD1:sc=-0.00748 X(o=-0.0075,f=-0.022) USER MOD Single : A 10 SER OG : rot 61:sc= -1.4! USER MOD Single : A 14 GLN : amide:sc= -1.4 K(o=-1.4,f=-6.8!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= -0.0667 (180deg=-0.312) USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 8.055 -2.051 0.390 1.00 0.00 N ATOM 28 CA CYS A 2 6.662 -1.887 0.019 1.00 0.00 C ATOM 29 C CYS A 2 5.749 -2.234 1.186 1.00 0.00 C ATOM 30 O CYS A 2 6.171 -2.866 2.159 1.00 0.00 O ATOM 31 CB CYS A 2 6.323 -2.759 -1.196 1.00 0.00 C ATOM 32 SG CYS A 2 6.332 -4.557 -0.881 1.00 0.00 S ATOM 0 HA CYS A 2 6.502 -0.842 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.337 -2.475 -1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.036 -2.541 -1.991 1.00 0.00 H new ATOM 37 N LEU A 3 4.505 -1.797 1.089 1.00 0.00 N ATOM 38 CA LEU A 3 3.500 -2.083 2.093 1.00 0.00 C ATOM 39 C LEU A 3 2.832 -3.414 1.780 1.00 0.00 C ATOM 40 O LEU A 3 2.548 -3.707 0.616 1.00 0.00 O ATOM 41 CB LEU A 3 2.463 -0.961 2.106 1.00 0.00 C ATOM 42 CG LEU A 3 2.992 0.421 2.509 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.910 1.476 2.348 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.504 0.410 3.938 1.00 0.00 C ATOM 0 H LEU A 3 4.165 -1.233 0.310 1.00 0.00 H new ATOM 0 HA LEU A 3 3.968 -2.146 3.075 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.021 -0.886 1.112 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.662 -1.238 2.791 1.00 0.00 H new ATOM 0 HG LEU A 3 3.823 0.668 1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.305 2.449 2.639 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.588 1.511 1.307 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.060 1.225 2.982 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.874 1.401 4.200 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.693 0.135 4.613 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.313 -0.315 4.029 1.00 0.00 H new ATOM 56 N HIS A 4 2.592 -4.220 2.803 1.00 0.00 N ATOM 57 CA HIS A 4 2.005 -5.539 2.595 1.00 0.00 C ATOM 58 C HIS A 4 0.482 -5.462 2.672 1.00 0.00 C ATOM 59 O HIS A 4 -0.075 -4.387 2.901 1.00 0.00 O ATOM 60 CB HIS A 4 2.559 -6.560 3.610 1.00 0.00 C ATOM 61 CG HIS A 4 1.878 -6.575 4.950 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.439 -7.734 5.549 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.575 -5.577 5.808 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.894 -7.448 6.715 1.00 0.00 C ATOM 65 NE2 HIS A 4 0.964 -6.144 6.900 1.00 0.00 N ATOM 0 H HIS A 4 2.791 -3.989 3.776 1.00 0.00 H new ATOM 0 HA HIS A 4 2.281 -5.882 1.598 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.486 -7.556 3.174 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.619 -6.356 3.763 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.776 -4.526 5.662 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.463 -8.161 7.402 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.621 -5.640 7.718 1.00 0.00 H new ATOM 74 N ALA A 5 -0.183 -6.596 2.486 1.00 0.00 N ATOM 75 CA ALA A 5 -1.634 -6.651 2.547 1.00 0.00 C ATOM 76 C ALA A 5 -2.138 -6.224 3.916 1.00 0.00 C ATOM 77 O ALA A 5 -1.786 -6.815 4.938 1.00 0.00 O ATOM 78 CB ALA A 5 -2.131 -8.048 2.211 1.00 0.00 C ATOM 0 H ALA A 5 0.264 -7.492 2.291 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.028 -5.955 1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.220 -8.069 2.262 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.810 -8.316 1.205 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.721 -8.762 2.925 1.00 0.00 H new ATOM 84 N GLY A 6 -2.939 -5.179 3.922 1.00 0.00 N ATOM 85 CA GLY A 6 -3.517 -4.682 5.152 1.00 0.00 C ATOM 86 C GLY A 6 -2.833 -3.425 5.645 1.00 0.00 C ATOM 87 O GLY A 6 -2.921 -3.088 6.825 1.00 0.00 O ATOM 0 H GLY A 6 -3.205 -4.657 3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.576 -4.478 4.996 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.450 -5.453 5.919 1.00 0.00 H new ATOM 91 N ALA A 7 -2.135 -2.735 4.754 1.00 0.00 N ATOM 92 CA ALA A 7 -1.471 -1.484 5.123 1.00 0.00 C ATOM 93 C ALA A 7 -2.294 -0.294 4.650 1.00 0.00 C ATOM 94 O ALA A 7 -2.867 -0.338 3.577 1.00 0.00 O ATOM 95 CB ALA A 7 -0.074 -1.436 4.531 1.00 0.00 C ATOM 0 H ALA A 7 -2.012 -3.013 3.780 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.387 -1.437 6.209 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.409 -0.500 4.813 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.511 -2.274 4.910 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.137 -1.499 3.445 1.00 0.00 H new ATOM 101 N ALA A 8 -2.366 0.765 5.439 1.00 0.00 N ATOM 102 CA ALA A 8 -3.177 1.915 5.055 1.00 0.00 C ATOM 103 C ALA A 8 -2.502 2.743 3.969 1.00 0.00 C ATOM 104 O ALA A 8 -1.423 3.303 4.174 1.00 0.00 O ATOM 105 CB ALA A 8 -3.502 2.786 6.251 1.00 0.00 C ATOM 0 H ALA A 8 -1.884 0.856 6.333 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.110 1.522 4.651 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.107 3.634 5.930 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.056 2.202 6.986 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.577 3.149 6.699 1.00 0.00 H new ATOM 111 N CYS A 9 -3.152 2.818 2.818 1.00 0.00 N ATOM 112 CA CYS A 9 -2.652 3.618 1.704 1.00 0.00 C ATOM 113 C CYS A 9 -3.816 4.281 0.966 1.00 0.00 C ATOM 114 O CYS A 9 -4.948 4.227 1.435 1.00 0.00 O ATOM 115 CB CYS A 9 -1.838 2.749 0.742 1.00 0.00 C ATOM 116 SG CYS A 9 -2.837 1.706 -0.368 1.00 0.00 S ATOM 0 H CYS A 9 -4.030 2.334 2.628 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.000 4.396 2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.203 3.396 0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.176 2.107 1.324 1.00 0.00 H new ATOM 121 N SER A 10 -3.535 4.915 -0.175 1.00 0.00 N ATOM 122 CA SER A 10 -4.563 5.602 -0.972 1.00 0.00 C ATOM 123 C SER A 10 -5.097 6.820 -0.224 1.00 0.00 C ATOM 124 O SER A 10 -6.155 7.363 -0.551 1.00 0.00 O ATOM 125 CB SER A 10 -5.716 4.655 -1.316 1.00 0.00 C ATOM 126 OG SER A 10 -5.230 3.454 -1.883 1.00 0.00 O ATOM 0 H SER A 10 -2.597 4.969 -0.573 1.00 0.00 H new ATOM 0 HA SER A 10 -4.098 5.932 -1.901 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.289 4.431 -0.416 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.396 5.142 -2.014 1.00 0.00 H new ATOM 0 HG SER A 10 -4.653 2.997 -1.236 1.00 0.00 H new ATOM 132 N GLY A 11 -4.353 7.229 0.786 1.00 0.00 N ATOM 133 CA GLY A 11 -4.729 8.377 1.583 1.00 0.00 C ATOM 134 C GLY A 11 -3.955 9.612 1.181 1.00 0.00 C ATOM 135 O GLY A 11 -3.312 9.615 0.127 1.00 0.00 O ATOM 0 H GLY A 11 -3.483 6.781 1.073 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.797 8.564 1.471 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.551 8.163 2.637 1.00 0.00 H new ATOM 139 N PRO A 12 -4.021 10.689 1.984 1.00 0.00 N ATOM 140 CA PRO A 12 -3.226 11.896 1.765 1.00 0.00 C ATOM 141 C PRO A 12 -1.755 11.578 1.549 1.00 0.00 C ATOM 142 O PRO A 12 -1.288 10.528 1.996 1.00 0.00 O ATOM 143 CB PRO A 12 -3.414 12.691 3.054 1.00 0.00 C ATOM 144 CG PRO A 12 -4.736 12.255 3.574 1.00 0.00 C ATOM 145 CD PRO A 12 -4.901 10.820 3.154 1.00 0.00 C ATOM 0 HA PRO A 12 -3.541 12.435 0.871 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.618 12.481 3.769 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.397 13.764 2.864 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.778 12.350 4.659 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.537 12.874 3.169 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.611 10.135 3.951 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.937 10.595 2.902 1.00 0.00 H new ATOM 153 N ILE A 13 -1.051 12.519 0.918 1.00 0.00 N ATOM 154 CA ILE A 13 0.326 12.338 0.411 1.00 0.00 C ATOM 155 C ILE A 13 1.052 11.122 1.001 1.00 0.00 C ATOM 156 O ILE A 13 1.644 11.164 2.087 1.00 0.00 O ATOM 157 CB ILE A 13 1.175 13.616 0.610 1.00 0.00 C ATOM 158 CG1 ILE A 13 2.603 13.397 0.087 1.00 0.00 C ATOM 159 CG2 ILE A 13 1.177 14.051 2.069 1.00 0.00 C ATOM 160 CD1 ILE A 13 3.504 14.598 0.265 1.00 0.00 C ATOM 0 H ILE A 13 -1.423 13.451 0.737 1.00 0.00 H new ATOM 0 HA ILE A 13 0.213 12.144 -0.656 1.00 0.00 H new ATOM 0 HB ILE A 13 0.724 14.423 0.032 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.043 12.544 0.603 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.558 13.141 -0.972 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.781 14.951 2.179 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.156 14.258 2.388 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.596 13.255 2.685 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.495 14.370 -0.127 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.087 15.449 -0.274 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.580 14.842 1.325 1.00 0.00 H new ATOM 172 N GLN A 14 0.971 10.025 0.270 1.00 0.00 N ATOM 173 CA GLN A 14 1.573 8.774 0.679 1.00 0.00 C ATOM 174 C GLN A 14 2.450 8.237 -0.432 1.00 0.00 C ATOM 175 O GLN A 14 1.977 7.524 -1.319 1.00 0.00 O ATOM 176 CB GLN A 14 0.483 7.749 1.036 1.00 0.00 C ATOM 177 CG GLN A 14 0.996 6.319 1.184 1.00 0.00 C ATOM 178 CD GLN A 14 0.362 5.366 0.177 1.00 0.00 C ATOM 179 OE1 GLN A 14 -0.787 5.546 -0.232 1.00 0.00 O ATOM 180 NE2 GLN A 14 1.110 4.348 -0.232 1.00 0.00 N ATOM 0 H GLN A 14 0.484 9.979 -0.625 1.00 0.00 H new ATOM 0 HA GLN A 14 2.187 8.950 1.562 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.007 8.051 1.969 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.286 7.769 0.264 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.079 6.309 1.057 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.790 5.965 2.194 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.057 4.233 0.130 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.738 3.681 -0.908 1.00 0.00 H new ATOM 189 N LYS A 15 3.715 8.606 -0.435 1.00 0.00 N ATOM 190 CA LYS A 15 4.619 7.968 -1.353 1.00 0.00 C ATOM 191 C LYS A 15 5.284 6.798 -0.645 1.00 0.00 C ATOM 192 O LYS A 15 6.269 6.975 0.072 1.00 0.00 O ATOM 193 CB LYS A 15 5.671 8.973 -1.833 1.00 0.00 C ATOM 194 CG LYS A 15 5.086 10.225 -2.478 1.00 0.00 C ATOM 195 CD LYS A 15 4.307 9.915 -3.749 1.00 0.00 C ATOM 196 CE LYS A 15 5.207 9.367 -4.847 1.00 0.00 C ATOM 197 NZ LYS A 15 4.473 9.197 -6.128 1.00 0.00 N ATOM 0 H LYS A 15 4.125 9.320 0.168 1.00 0.00 H new ATOM 0 HA LYS A 15 4.074 7.604 -2.224 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.289 9.269 -0.985 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.328 8.481 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.429 10.724 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.892 10.921 -2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.523 9.191 -3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.814 10.820 -4.102 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.049 10.042 -4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.619 8.408 -4.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.119 8.822 -6.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.684 8.533 -5.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.101 10.117 -6.440 1.00 0.00 H new ATOM 211 N ILE A 16 4.777 5.611 -0.959 1.00 0.00 N ATOM 212 CA ILE A 16 5.272 4.314 -0.498 1.00 0.00 C ATOM 213 C ILE A 16 4.490 3.260 -1.263 1.00 0.00 C ATOM 214 O ILE A 16 3.351 2.969 -0.903 1.00 0.00 O ATOM 215 CB ILE A 16 5.041 4.009 1.011 1.00 0.00 C ATOM 216 CG1 ILE A 16 5.676 5.055 1.924 1.00 0.00 C ATOM 217 CG2 ILE A 16 5.596 2.627 1.342 1.00 0.00 C ATOM 218 CD1 ILE A 16 5.654 4.688 3.389 1.00 0.00 C ATOM 0 H ILE A 16 3.968 5.520 -1.573 1.00 0.00 H new ATOM 0 HA ILE A 16 6.350 4.317 -0.660 1.00 0.00 H new ATOM 0 HB ILE A 16 3.966 4.038 1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.709 5.212 1.615 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.155 6.003 1.790 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.434 2.413 2.399 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.087 1.876 0.738 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.664 2.603 1.126 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.123 5.482 3.970 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.622 4.560 3.717 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.200 3.757 3.539 1.00 0.00 H new ATOM 230 N PRO A 17 5.038 2.688 -2.323 1.00 0.00 N ATOM 231 CA PRO A 17 4.285 1.738 -3.127 1.00 0.00 C ATOM 232 C PRO A 17 4.067 0.428 -2.381 1.00 0.00 C ATOM 233 O PRO A 17 5.006 -0.151 -1.840 1.00 0.00 O ATOM 234 CB PRO A 17 5.167 1.534 -4.361 1.00 0.00 C ATOM 235 CG PRO A 17 6.551 1.863 -3.908 1.00 0.00 C ATOM 236 CD PRO A 17 6.411 2.888 -2.811 1.00 0.00 C ATOM 0 HA PRO A 17 3.286 2.096 -3.375 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.105 0.508 -4.725 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.856 2.182 -5.180 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.062 0.972 -3.543 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.146 2.256 -4.733 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.144 2.731 -2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.559 3.900 -3.187 1.00 0.00 H new ATOM 244 N CYS A 18 2.827 -0.027 -2.330 1.00 0.00 N ATOM 245 CA CYS A 18 2.524 -1.284 -1.678 1.00 0.00 C ATOM 246 C CYS A 18 2.762 -2.424 -2.639 1.00 0.00 C ATOM 247 O CYS A 18 2.668 -2.248 -3.855 1.00 0.00 O ATOM 248 CB CYS A 18 1.064 -1.349 -1.233 1.00 0.00 C ATOM 249 SG CYS A 18 0.393 0.183 -0.518 1.00 0.00 S ATOM 0 H CYS A 18 2.021 0.453 -2.730 1.00 0.00 H new ATOM 0 HA CYS A 18 3.171 -1.361 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.453 -1.626 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.962 -2.147 -0.498 1.00 0.00 H new ATOM 254 N CYS A 19 3.074 -3.593 -2.112 1.00 0.00 N ATOM 255 CA CYS A 19 3.016 -4.779 -2.935 1.00 0.00 C ATOM 256 C CYS A 19 1.589 -5.292 -2.848 1.00 0.00 C ATOM 257 O CYS A 19 1.282 -6.232 -2.114 1.00 0.00 O ATOM 258 CB CYS A 19 4.019 -5.828 -2.442 1.00 0.00 C ATOM 259 SG CYS A 19 5.773 -5.355 -2.665 1.00 0.00 S ATOM 0 H CYS A 19 3.362 -3.743 -1.145 1.00 0.00 H new ATOM 0 HA CYS A 19 3.283 -4.560 -3.969 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.838 -6.018 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.837 -6.764 -2.970 1.00 0.00 H new ATOM 264 N GLY A 20 0.726 -4.631 -3.600 1.00 0.00 N ATOM 265 CA GLY A 20 -0.690 -4.887 -3.542 1.00 0.00 C ATOM 266 C GLY A 20 -1.444 -3.849 -4.341 1.00 0.00 C ATOM 267 O GLY A 20 -0.831 -2.958 -4.927 1.00 0.00 O ATOM 0 H GLY A 20 0.993 -3.905 -4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.903 -5.882 -3.933 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.027 -4.873 -2.505 1.00 0.00 H new ATOM 271 N THR A 21 -2.758 -3.942 -4.358 1.00 0.00 N ATOM 272 CA THR A 21 -3.583 -2.881 -4.905 1.00 0.00 C ATOM 273 C THR A 21 -3.938 -1.894 -3.799 1.00 0.00 C ATOM 274 O THR A 21 -4.392 -2.296 -2.730 1.00 0.00 O ATOM 275 CB THR A 21 -4.880 -3.442 -5.513 1.00 0.00 C ATOM 276 OG1 THR A 21 -4.570 -4.386 -6.546 1.00 0.00 O ATOM 277 CG2 THR A 21 -5.760 -2.332 -6.070 1.00 0.00 C ATOM 0 H THR A 21 -3.279 -4.742 -3.999 1.00 0.00 H new ATOM 0 HA THR A 21 -3.018 -2.382 -5.692 1.00 0.00 H new ATOM 0 HB THR A 21 -5.433 -3.942 -4.718 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.401 -4.739 -6.926 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.668 -2.764 -6.492 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.025 -1.641 -5.269 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.219 -1.794 -6.848 1.00 0.00 H new ATOM 285 N CYS A 22 -3.711 -0.614 -4.034 1.00 0.00 N ATOM 286 CA CYS A 22 -4.089 0.399 -3.073 1.00 0.00 C ATOM 287 C CYS A 22 -5.593 0.619 -3.120 1.00 0.00 C ATOM 288 O CYS A 22 -6.113 1.312 -3.996 1.00 0.00 O ATOM 289 CB CYS A 22 -3.332 1.687 -3.352 1.00 0.00 C ATOM 290 SG CYS A 22 -1.974 2.002 -2.184 1.00 0.00 S ATOM 0 H CYS A 22 -3.268 -0.255 -4.880 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.827 0.066 -2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.928 1.649 -4.364 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.030 2.523 -3.318 1.00 0.00 H new ATOM 295 N SER A 23 -6.284 0.009 -2.175 1.00 0.00 N ATOM 296 CA SER A 23 -7.722 -0.010 -2.169 1.00 0.00 C ATOM 297 C SER A 23 -8.286 0.495 -0.841 1.00 0.00 C ATOM 298 O SER A 23 -8.058 -0.110 0.206 1.00 0.00 O ATOM 299 CB SER A 23 -8.174 -1.440 -2.440 1.00 0.00 C ATOM 300 OG SER A 23 -7.840 -1.833 -3.760 1.00 0.00 O ATOM 0 H SER A 23 -5.857 -0.486 -1.392 1.00 0.00 H new ATOM 0 HA SER A 23 -8.098 0.660 -2.942 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.705 -2.116 -1.725 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.251 -1.519 -2.294 1.00 0.00 H new ATOM 0 HG SER A 23 -8.137 -2.754 -3.912 1.00 0.00 H new ATOM 306 N ARG A 24 -9.008 1.619 -0.914 1.00 0.00 N ATOM 307 CA ARG A 24 -9.724 2.226 0.222 1.00 0.00 C ATOM 308 C ARG A 24 -8.941 2.185 1.538 1.00 0.00 C ATOM 309 O ARG A 24 -9.427 1.659 2.536 1.00 0.00 O ATOM 310 CB ARG A 24 -11.101 1.574 0.410 1.00 0.00 C ATOM 311 CG ARG A 24 -11.063 0.069 0.639 1.00 0.00 C ATOM 312 CD ARG A 24 -12.428 -0.466 1.011 1.00 0.00 C ATOM 313 NE ARG A 24 -13.434 -0.136 0.004 1.00 0.00 N ATOM 314 CZ ARG A 24 -14.741 -0.294 0.177 1.00 0.00 C ATOM 315 NH1 ARG A 24 -15.209 -0.765 1.324 1.00 0.00 N ATOM 316 NH2 ARG A 24 -15.583 0.034 -0.794 1.00 0.00 N ATOM 0 H ARG A 24 -9.115 2.146 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.846 3.278 -0.035 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.599 2.045 1.258 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.709 1.779 -0.471 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.709 -0.429 -0.263 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.351 -0.162 1.431 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.374 -1.548 1.130 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.729 -0.054 1.974 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.112 0.239 -0.888 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.565 -1.007 2.077 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.214 -0.885 1.454 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.226 0.408 -1.674 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.587 -0.087 -0.661 1.00 0.00 H new ATOM 330 N ARG A 25 -7.740 2.758 1.535 1.00 0.00 N ATOM 331 CA ARG A 25 -6.905 2.833 2.735 1.00 0.00 C ATOM 332 C ARG A 25 -6.333 1.482 3.134 1.00 0.00 C ATOM 333 O ARG A 25 -5.957 1.283 4.285 1.00 0.00 O ATOM 334 CB ARG A 25 -7.653 3.466 3.913 1.00 0.00 C ATOM 335 CG ARG A 25 -7.574 4.982 3.930 1.00 0.00 C ATOM 336 CD ARG A 25 -8.442 5.577 5.025 1.00 0.00 C ATOM 337 NE ARG A 25 -8.005 5.171 6.360 1.00 0.00 N ATOM 338 CZ ARG A 25 -8.118 5.936 7.445 1.00 0.00 C ATOM 339 NH1 ARG A 25 -8.662 7.144 7.362 1.00 0.00 N ATOM 340 NH2 ARG A 25 -7.692 5.490 8.617 1.00 0.00 N ATOM 0 H ARG A 25 -7.319 3.181 0.708 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.067 3.480 2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.700 3.164 3.874 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.244 3.077 4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.539 5.291 4.078 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.889 5.374 2.963 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.420 6.664 4.953 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.476 5.268 4.874 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.588 4.246 6.467 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.997 7.492 6.464 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.745 7.724 8.197 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.277 4.561 8.689 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.778 6.076 9.448 1.00 0.00 H new ATOM 354 N LYS A 26 -6.261 0.555 2.192 1.00 0.00 N ATOM 355 CA LYS A 26 -5.554 -0.696 2.423 1.00 0.00 C ATOM 356 C LYS A 26 -4.755 -1.099 1.195 1.00 0.00 C ATOM 357 O LYS A 26 -5.236 -1.008 0.069 1.00 0.00 O ATOM 358 CB LYS A 26 -6.491 -1.859 2.773 1.00 0.00 C ATOM 359 CG LYS A 26 -7.418 -1.631 3.960 1.00 0.00 C ATOM 360 CD LYS A 26 -8.763 -1.064 3.531 1.00 0.00 C ATOM 361 CE LYS A 26 -9.721 -0.929 4.706 1.00 0.00 C ATOM 362 NZ LYS A 26 -9.987 -2.236 5.367 1.00 0.00 N ATOM 0 H LYS A 26 -6.680 0.643 1.266 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.898 -0.508 3.273 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.101 -2.085 1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.884 -2.741 2.975 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.573 -2.573 4.486 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.944 -0.947 4.664 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.615 -0.088 3.069 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.205 -1.711 2.774 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.304 -0.233 5.434 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.661 -0.501 4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.830 -2.155 5.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.148 -2.965 4.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.168 -2.503 5.950 1.00 0.00 H new ATOM 376 N CYS A 27 -3.535 -1.532 1.424 1.00 0.00 N ATOM 377 CA CYS A 27 -2.753 -2.184 0.409 1.00 0.00 C ATOM 378 C CYS A 27 -3.200 -3.626 0.377 1.00 0.00 C ATOM 379 O CYS A 27 -3.156 -4.303 1.407 1.00 0.00 O ATOM 380 CB CYS A 27 -1.266 -2.103 0.740 1.00 0.00 C ATOM 381 SG CYS A 27 -0.658 -0.423 1.120 1.00 0.00 S ATOM 0 H CYS A 27 -3.061 -1.440 2.322 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.898 -1.703 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.062 -2.750 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.698 -2.498 -0.102 1.00 0.00 H new ATOM 386 N THR A 28 -3.654 -4.078 -0.773 1.00 0.00 N ATOM 387 CA THR A 28 -4.308 -5.369 -0.873 1.00 0.00 C ATOM 388 C THR A 28 -3.489 -6.338 -1.720 1.00 0.00 C ATOM 389 O THR A 28 -3.414 -6.142 -2.949 1.00 0.00 O ATOM 390 CB THR A 28 -5.743 -5.228 -1.443 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.719 -4.585 -2.723 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.628 -4.416 -0.505 1.00 0.00 C ATOM 393 OXT THR A 28 -2.918 -7.293 -1.152 1.00 0.00 O ATOM 0 H THR A 28 -3.583 -3.570 -1.655 1.00 0.00 H new ATOM 0 HA THR A 28 -4.381 -5.777 0.135 1.00 0.00 H new ATOM 0 HB THR A 28 -6.151 -6.234 -1.544 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.576 -3.623 -2.603 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.628 -4.333 -0.930 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.685 -4.914 0.463 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.205 -3.420 -0.377 1.00 0.00 H new