USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.634 K(o=-0.63,f=-1.5!) USER MOD Single : A 15 GLN : amide:sc= -0.0251 X(o=-0.025,f=-0.017) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 87:sc= 0.14 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -111:sc= -0.0935 (180deg=-1.21) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 150:sc= 1.88 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.690 -1.848 -0.331 1.00 0.00 N ATOM 17 CA CYS A 2 4.485 -3.070 -0.325 1.00 0.00 C ATOM 18 C CYS A 2 4.154 -3.928 0.893 1.00 0.00 C ATOM 19 O CYS A 2 3.794 -3.411 1.951 1.00 0.00 O ATOM 20 CB CYS A 2 5.977 -2.733 -0.335 1.00 0.00 C ATOM 21 SG CYS A 2 6.458 -1.452 0.868 1.00 0.00 S ATOM 0 HA CYS A 2 4.242 -3.637 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.545 -3.640 -0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.257 -2.401 -1.335 1.00 0.00 H new ATOM 26 N LEU A 3 4.280 -5.241 0.735 1.00 0.00 N ATOM 27 CA LEU A 3 3.995 -6.173 1.822 1.00 0.00 C ATOM 28 C LEU A 3 4.921 -5.924 3.008 1.00 0.00 C ATOM 29 O LEU A 3 6.030 -6.455 3.063 1.00 0.00 O ATOM 30 CB LEU A 3 4.146 -7.615 1.336 1.00 0.00 C ATOM 31 CG LEU A 3 5.393 -7.917 0.505 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.400 -8.712 1.322 1.00 0.00 C ATOM 33 CD2 LEU A 3 5.020 -8.669 -0.764 1.00 0.00 C ATOM 0 H LEU A 3 4.577 -5.685 -0.134 1.00 0.00 H new ATOM 0 HA LEU A 3 2.967 -6.012 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.146 -8.272 2.206 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.268 -7.871 0.743 1.00 0.00 H new ATOM 0 HG LEU A 3 5.854 -6.971 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.281 -8.917 0.714 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.692 -8.136 2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.950 -9.653 1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.920 -8.875 -1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.535 -9.609 -0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.337 -8.062 -1.359 1.00 0.00 H new ATOM 45 N GLU A 4 4.456 -5.117 3.956 1.00 0.00 N ATOM 46 CA GLU A 4 5.243 -4.800 5.143 1.00 0.00 C ATOM 47 C GLU A 4 4.951 -5.788 6.268 1.00 0.00 C ATOM 48 O GLU A 4 5.450 -6.914 6.264 1.00 0.00 O ATOM 49 CB GLU A 4 4.947 -3.374 5.612 1.00 0.00 C ATOM 50 CG GLU A 4 5.585 -2.303 4.743 1.00 0.00 C ATOM 51 CD GLU A 4 5.273 -0.899 5.225 1.00 0.00 C ATOM 52 OE1 GLU A 4 5.517 -0.612 6.415 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.786 -0.088 4.410 1.00 0.00 O ATOM 0 H GLU A 4 3.539 -4.671 3.926 1.00 0.00 H new ATOM 0 HA GLU A 4 6.298 -4.877 4.880 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.868 -3.222 5.627 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.300 -3.257 6.637 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.665 -2.447 4.730 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.236 -2.417 3.717 1.00 0.00 H new ATOM 60 N ILE A 5 4.142 -5.359 7.230 1.00 0.00 N ATOM 61 CA ILE A 5 3.783 -6.205 8.361 1.00 0.00 C ATOM 62 C ILE A 5 2.524 -7.012 8.067 1.00 0.00 C ATOM 63 O ILE A 5 1.584 -6.513 7.447 1.00 0.00 O ATOM 64 CB ILE A 5 3.560 -5.373 9.638 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.450 -6.291 10.858 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.311 -4.516 9.500 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.741 -6.417 11.637 1.00 0.00 C ATOM 0 H ILE A 5 3.722 -4.430 7.249 1.00 0.00 H new ATOM 0 HA ILE A 5 4.618 -6.886 8.522 1.00 0.00 H new ATOM 0 HB ILE A 5 4.416 -4.713 9.778 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.671 -5.911 11.520 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.135 -7.282 10.530 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.167 -3.934 10.410 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.425 -3.841 8.652 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.445 -5.158 9.339 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.589 -7.082 12.487 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.518 -6.826 10.991 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.047 -5.434 11.995 1.00 0.00 H new ATOM 79 N PHE A 6 2.510 -8.263 8.517 1.00 0.00 N ATOM 80 CA PHE A 6 1.365 -9.140 8.303 1.00 0.00 C ATOM 81 C PHE A 6 1.009 -9.217 6.821 1.00 0.00 C ATOM 82 O PHE A 6 -0.102 -9.603 6.457 1.00 0.00 O ATOM 83 CB PHE A 6 0.159 -8.644 9.103 1.00 0.00 C ATOM 84 CG PHE A 6 0.432 -8.506 10.574 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.725 -9.620 11.345 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.394 -7.264 11.186 1.00 0.00 C ATOM 87 CE1 PHE A 6 0.977 -9.497 12.698 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.645 -7.134 12.539 1.00 0.00 C ATOM 89 CZ PHE A 6 0.936 -8.252 13.296 1.00 0.00 C ATOM 0 H PHE A 6 3.279 -8.692 9.032 1.00 0.00 H new ATOM 0 HA PHE A 6 1.635 -10.139 8.647 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.157 -7.679 8.708 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.672 -9.335 8.959 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.757 -10.596 10.883 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.166 -6.387 10.599 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.206 -10.373 13.287 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.614 -6.160 13.004 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.131 -8.153 14.354 1.00 0.00 H new ATOM 99 N LYS A 7 1.960 -8.847 5.970 1.00 0.00 N ATOM 100 CA LYS A 7 1.749 -8.874 4.527 1.00 0.00 C ATOM 101 C LYS A 7 2.396 -10.108 3.906 1.00 0.00 C ATOM 102 O LYS A 7 3.566 -10.399 4.155 1.00 0.00 O ATOM 103 CB LYS A 7 2.319 -7.608 3.884 1.00 0.00 C ATOM 104 CG LYS A 7 1.750 -6.324 4.462 1.00 0.00 C ATOM 105 CD LYS A 7 0.280 -6.475 4.818 1.00 0.00 C ATOM 106 CE LYS A 7 -0.354 -5.133 5.149 1.00 0.00 C ATOM 107 NZ LYS A 7 -1.663 -5.294 5.841 1.00 0.00 N ATOM 0 H LYS A 7 2.885 -8.525 6.255 1.00 0.00 H new ATOM 0 HA LYS A 7 0.676 -8.916 4.342 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.402 -7.604 4.008 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.121 -7.634 2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.314 -6.044 5.352 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.869 -5.515 3.741 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.252 -6.934 3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.178 -7.147 5.670 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.323 -4.558 5.781 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.496 -4.562 4.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.063 -4.357 6.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.317 -5.821 5.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.524 -5.817 6.729 1.00 0.00 H new ATOM 121 N ALA A 8 1.628 -10.829 3.096 1.00 0.00 N ATOM 122 CA ALA A 8 2.129 -12.029 2.437 1.00 0.00 C ATOM 123 C ALA A 8 3.262 -11.694 1.472 1.00 0.00 C ATOM 124 O ALA A 8 3.202 -10.698 0.750 1.00 0.00 O ATOM 125 CB ALA A 8 1.000 -12.737 1.702 1.00 0.00 C ATOM 0 H ALA A 8 0.657 -10.603 2.880 1.00 0.00 H new ATOM 0 HA ALA A 8 2.525 -12.696 3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.388 -13.631 1.214 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.224 -13.019 2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.579 -12.068 0.951 1.00 0.00 H new ATOM 131 N CYS A 9 4.294 -12.530 1.466 1.00 0.00 N ATOM 132 CA CYS A 9 5.442 -12.323 0.592 1.00 0.00 C ATOM 133 C CYS A 9 5.469 -13.361 -0.526 1.00 0.00 C ATOM 134 O CYS A 9 5.408 -14.563 -0.272 1.00 0.00 O ATOM 135 CB CYS A 9 6.741 -12.389 1.397 1.00 0.00 C ATOM 136 SG CYS A 9 6.934 -13.916 2.371 1.00 0.00 S ATOM 0 H CYS A 9 4.359 -13.358 2.057 1.00 0.00 H new ATOM 0 HA CYS A 9 5.351 -11.334 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.585 -12.298 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.783 -11.533 2.071 1.00 0.00 H new ATOM 141 N ASN A 10 5.561 -12.887 -1.764 1.00 0.00 N ATOM 142 CA ASN A 10 5.596 -13.774 -2.921 1.00 0.00 C ATOM 143 C ASN A 10 6.913 -14.542 -2.978 1.00 0.00 C ATOM 144 O ASN A 10 7.957 -14.068 -2.529 1.00 0.00 O ATOM 145 CB ASN A 10 5.404 -12.972 -4.210 1.00 0.00 C ATOM 146 CG ASN A 10 6.319 -11.764 -4.282 1.00 0.00 C ATOM 147 OD1 ASN A 10 7.383 -11.740 -3.664 1.00 0.00 O ATOM 148 ND2 ASN A 10 5.906 -10.754 -5.038 1.00 0.00 N ATOM 0 H ASN A 10 5.613 -11.894 -1.992 1.00 0.00 H new ATOM 0 HA ASN A 10 4.782 -14.492 -2.822 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.592 -13.618 -5.068 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.367 -12.643 -4.279 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.478 -9.914 -5.124 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.016 -10.818 -5.533 1.00 0.00 H new ATOM 206 N GLN A 15 11.547 -10.742 -0.699 1.00 0.00 N ATOM 207 CA GLN A 15 12.227 -9.646 -0.019 1.00 0.00 C ATOM 208 C GLN A 15 11.221 -8.645 0.540 1.00 0.00 C ATOM 209 O GLN A 15 10.682 -7.816 -0.193 1.00 0.00 O ATOM 210 CB GLN A 15 13.188 -8.941 -0.977 1.00 0.00 C ATOM 211 CG GLN A 15 14.447 -9.739 -1.273 1.00 0.00 C ATOM 212 CD GLN A 15 15.437 -9.716 -0.124 1.00 0.00 C ATOM 213 OE1 GLN A 15 15.724 -10.748 0.484 1.00 0.00 O ATOM 214 NE2 GLN A 15 15.964 -8.536 0.180 1.00 0.00 N ATOM 0 HA GLN A 15 12.796 -10.064 0.812 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.669 -8.736 -1.913 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.470 -7.978 -0.552 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.175 -10.771 -1.492 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.925 -9.338 -2.167 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.698 -7.707 -0.350 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.635 -8.459 0.944 1.00 0.00 H new ATOM 223 N CYS A 16 10.973 -8.728 1.843 1.00 0.00 N ATOM 224 CA CYS A 16 10.032 -7.830 2.501 1.00 0.00 C ATOM 225 C CYS A 16 10.469 -6.376 2.348 1.00 0.00 C ATOM 226 O CYS A 16 11.661 -6.080 2.256 1.00 0.00 O ATOM 227 CB CYS A 16 9.910 -8.183 3.985 1.00 0.00 C ATOM 228 SG CYS A 16 8.243 -7.931 4.675 1.00 0.00 S ATOM 0 H CYS A 16 11.411 -9.408 2.464 1.00 0.00 H new ATOM 0 HA CYS A 16 9.059 -7.951 2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.195 -9.226 4.124 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.621 -7.580 4.550 1.00 0.00 H new ATOM 233 N CYS A 17 9.496 -5.471 2.322 1.00 0.00 N ATOM 234 CA CYS A 17 9.779 -4.048 2.180 1.00 0.00 C ATOM 235 C CYS A 17 10.840 -3.601 3.180 1.00 0.00 C ATOM 236 O CYS A 17 10.956 -4.160 4.271 1.00 0.00 O ATOM 237 CB CYS A 17 8.500 -3.231 2.377 1.00 0.00 C ATOM 238 SG CYS A 17 8.396 -1.747 1.325 1.00 0.00 S ATOM 0 H CYS A 17 8.504 -5.698 2.397 1.00 0.00 H new ATOM 0 HA CYS A 17 10.160 -3.878 1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.640 -3.868 2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.432 -2.928 3.422 1.00 0.00 H new ATOM 243 N LYS A 18 11.614 -2.590 2.801 1.00 0.00 N ATOM 244 CA LYS A 18 12.666 -2.066 3.664 1.00 0.00 C ATOM 245 C LYS A 18 12.085 -1.149 4.735 1.00 0.00 C ATOM 246 O LYS A 18 12.808 -0.643 5.593 1.00 0.00 O ATOM 247 CB LYS A 18 13.703 -1.305 2.835 1.00 0.00 C ATOM 248 CG LYS A 18 14.842 -2.178 2.336 1.00 0.00 C ATOM 249 CD LYS A 18 14.390 -3.096 1.213 1.00 0.00 C ATOM 250 CE LYS A 18 14.106 -2.318 -0.063 1.00 0.00 C ATOM 251 NZ LYS A 18 13.800 -3.222 -1.207 1.00 0.00 N ATOM 0 H LYS A 18 11.533 -2.117 1.901 1.00 0.00 H new ATOM 0 HA LYS A 18 13.151 -2.909 4.156 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.207 -0.846 1.980 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.114 -0.495 3.437 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.658 -1.547 1.985 1.00 0.00 H new ATOM 0 HG3 LYS A 18 15.232 -2.775 3.160 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.160 -3.844 1.021 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.493 -3.634 1.520 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.266 -1.644 0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.968 -1.698 -0.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.612 -2.654 -2.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.612 -3.848 -1.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.962 -3.795 -0.982 1.00 0.00 H new ATOM 265 N SER A 19 10.773 -0.939 4.680 1.00 0.00 N ATOM 266 CA SER A 19 10.095 -0.081 5.644 1.00 0.00 C ATOM 267 C SER A 19 10.278 -0.609 7.064 1.00 0.00 C ATOM 268 O SER A 19 10.133 0.132 8.037 1.00 0.00 O ATOM 269 CB SER A 19 8.605 0.017 5.312 1.00 0.00 C ATOM 270 OG SER A 19 8.404 0.594 4.033 1.00 0.00 O ATOM 0 H SER A 19 10.159 -1.352 3.978 1.00 0.00 H new ATOM 0 HA SER A 19 10.539 0.913 5.584 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.157 -0.976 5.341 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.099 0.617 6.069 1.00 0.00 H new ATOM 0 HG SER A 19 8.433 -0.108 3.349 1.00 0.00 H new ATOM 276 N SER A 20 10.596 -1.894 7.174 1.00 0.00 N ATOM 277 CA SER A 20 10.794 -2.524 8.474 1.00 0.00 C ATOM 278 C SER A 20 11.580 -3.825 8.334 1.00 0.00 C ATOM 279 O SER A 20 11.499 -4.505 7.311 1.00 0.00 O ATOM 280 CB SER A 20 9.446 -2.799 9.143 1.00 0.00 C ATOM 281 OG SER A 20 9.539 -2.669 10.551 1.00 0.00 O ATOM 0 H SER A 20 10.722 -2.520 6.379 1.00 0.00 H new ATOM 0 HA SER A 20 11.368 -1.838 9.098 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.698 -2.105 8.759 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.109 -3.804 8.889 1.00 0.00 H new ATOM 0 HG SER A 20 8.664 -2.848 10.955 1.00 0.00 H new ATOM 287 N LYS A 21 12.341 -4.164 9.369 1.00 0.00 N ATOM 288 CA LYS A 21 13.141 -5.382 9.364 1.00 0.00 C ATOM 289 C LYS A 21 12.267 -6.608 9.613 1.00 0.00 C ATOM 290 O LYS A 21 12.415 -7.293 10.626 1.00 0.00 O ATOM 291 CB LYS A 21 14.238 -5.301 10.428 1.00 0.00 C ATOM 292 CG LYS A 21 15.388 -4.385 10.047 1.00 0.00 C ATOM 293 CD LYS A 21 16.255 -5.001 8.961 1.00 0.00 C ATOM 294 CE LYS A 21 17.316 -5.919 9.548 1.00 0.00 C ATOM 295 NZ LYS A 21 16.838 -7.326 9.650 1.00 0.00 N ATOM 0 H LYS A 21 12.420 -3.611 10.223 1.00 0.00 H new ATOM 0 HA LYS A 21 13.603 -5.479 8.381 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.800 -4.951 11.363 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.628 -6.302 10.613 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.994 -3.429 9.701 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.997 -4.179 10.927 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.628 -5.564 8.269 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.735 -4.210 8.385 1.00 0.00 H new ATOM 0 HE2 LYS A 21 18.211 -5.884 8.927 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.600 -5.560 10.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.717 -7.580 10.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.927 -7.420 9.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.535 -7.962 9.213 1.00 0.00 H new ATOM 309 N LEU A 22 11.358 -6.879 8.683 1.00 0.00 N ATOM 310 CA LEU A 22 10.462 -8.024 8.800 1.00 0.00 C ATOM 311 C LEU A 22 10.981 -9.208 7.991 1.00 0.00 C ATOM 312 O LEU A 22 11.646 -9.032 6.970 1.00 0.00 O ATOM 313 CB LEU A 22 9.057 -7.646 8.328 1.00 0.00 C ATOM 314 CG LEU A 22 8.401 -6.468 9.048 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.429 -5.751 8.123 1.00 0.00 C ATOM 316 CD2 LEU A 22 7.690 -6.941 10.308 1.00 0.00 C ATOM 0 H LEU A 22 11.222 -6.322 7.840 1.00 0.00 H new ATOM 0 HA LEU A 22 10.421 -8.316 9.849 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.103 -7.415 7.264 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.412 -8.518 8.438 1.00 0.00 H new ATOM 0 HG LEU A 22 9.181 -5.764 9.338 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.972 -4.915 8.653 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.965 -5.378 7.251 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.653 -6.446 7.802 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.229 -6.089 10.807 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.920 -7.665 10.041 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.411 -7.408 10.979 1.00 0.00 H new ATOM 328 N VAL A 23 10.672 -10.415 8.453 1.00 0.00 N ATOM 329 CA VAL A 23 11.104 -11.629 7.771 1.00 0.00 C ATOM 330 C VAL A 23 9.943 -12.599 7.586 1.00 0.00 C ATOM 331 O VAL A 23 9.014 -12.633 8.393 1.00 0.00 O ATOM 332 CB VAL A 23 12.232 -12.337 8.545 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.542 -11.578 8.393 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.859 -12.484 10.013 1.00 0.00 C ATOM 0 H VAL A 23 10.124 -10.578 9.297 1.00 0.00 H new ATOM 0 HA VAL A 23 11.479 -11.326 6.794 1.00 0.00 H new ATOM 0 HB VAL A 23 12.367 -13.334 8.126 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.327 -12.093 8.947 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.814 -11.529 7.339 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.425 -10.568 8.785 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.667 -12.986 10.545 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.696 -11.498 10.448 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.946 -13.074 10.099 1.00 0.00 H new ATOM 344 N CYS A 24 10.002 -13.388 6.518 1.00 0.00 N ATOM 345 CA CYS A 24 8.956 -14.360 6.226 1.00 0.00 C ATOM 346 C CYS A 24 9.542 -15.612 5.579 1.00 0.00 C ATOM 347 O CYS A 24 8.840 -16.356 4.895 1.00 0.00 O ATOM 348 CB CYS A 24 7.900 -13.744 5.306 1.00 0.00 C ATOM 349 SG CYS A 24 8.463 -13.493 3.592 1.00 0.00 S ATOM 0 H CYS A 24 10.764 -13.373 5.840 1.00 0.00 H new ATOM 0 HA CYS A 24 8.486 -14.644 7.168 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.021 -14.388 5.298 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.589 -12.785 5.719 1.00 0.00 H new ATOM 354 N SER A 25 10.833 -15.837 5.800 1.00 0.00 N ATOM 355 CA SER A 25 11.515 -16.995 5.235 1.00 0.00 C ATOM 356 C SER A 25 10.901 -18.292 5.753 1.00 0.00 C ATOM 357 O SER A 25 10.160 -18.969 5.040 1.00 0.00 O ATOM 358 CB SER A 25 13.006 -16.953 5.576 1.00 0.00 C ATOM 359 OG SER A 25 13.636 -18.184 5.267 1.00 0.00 O ATOM 0 H SER A 25 11.428 -15.232 6.367 1.00 0.00 H new ATOM 0 HA SER A 25 11.396 -16.963 4.152 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.486 -16.146 5.022 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.134 -16.732 6.636 1.00 0.00 H new ATOM 0 HG SER A 25 14.588 -18.130 5.493 1.00 0.00 H new ATOM 365 N ARG A 26 11.214 -18.633 6.999 1.00 0.00 N ATOM 366 CA ARG A 26 10.695 -19.849 7.613 1.00 0.00 C ATOM 367 C ARG A 26 9.465 -19.546 8.463 1.00 0.00 C ATOM 368 O ARG A 26 8.668 -20.436 8.762 1.00 0.00 O ATOM 369 CB ARG A 26 11.772 -20.512 8.473 1.00 0.00 C ATOM 370 CG ARG A 26 13.115 -20.644 7.772 1.00 0.00 C ATOM 371 CD ARG A 26 13.063 -21.681 6.661 1.00 0.00 C ATOM 372 NE ARG A 26 14.398 -22.091 6.233 1.00 0.00 N ATOM 373 CZ ARG A 26 15.218 -22.820 6.981 1.00 0.00 C ATOM 374 NH1 ARG A 26 14.842 -23.219 8.188 1.00 0.00 N ATOM 375 NH2 ARG A 26 16.417 -23.154 6.521 1.00 0.00 N ATOM 0 H ARG A 26 11.825 -18.084 7.603 1.00 0.00 H new ATOM 0 HA ARG A 26 10.405 -20.533 6.816 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.904 -19.932 9.386 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.428 -21.502 8.771 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.407 -19.679 7.357 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.879 -20.924 8.497 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.509 -22.554 7.005 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.518 -21.273 5.809 1.00 0.00 H new ATOM 0 HE ARG A 26 14.718 -21.801 5.309 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.920 -22.966 8.545 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.474 -23.779 8.760 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.710 -22.851 5.592 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.046 -23.714 7.096 1.00 0.00 H new ATOM 389 N LYS A 27 9.317 -18.284 8.851 1.00 0.00 N ATOM 390 CA LYS A 27 8.184 -17.861 9.667 1.00 0.00 C ATOM 391 C LYS A 27 6.874 -18.018 8.901 1.00 0.00 C ATOM 392 O LYS A 27 6.822 -18.686 7.868 1.00 0.00 O ATOM 393 CB LYS A 27 8.360 -16.406 10.106 1.00 0.00 C ATOM 394 CG LYS A 27 7.993 -16.161 11.559 1.00 0.00 C ATOM 395 CD LYS A 27 9.221 -16.166 12.453 1.00 0.00 C ATOM 396 CE LYS A 27 8.852 -16.427 13.906 1.00 0.00 C ATOM 397 NZ LYS A 27 10.031 -16.309 14.807 1.00 0.00 N ATOM 0 H LYS A 27 9.968 -17.535 8.614 1.00 0.00 H new ATOM 0 HA LYS A 27 8.146 -18.498 10.551 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.397 -16.110 9.947 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.745 -15.767 9.472 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.480 -15.203 11.649 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.295 -16.929 11.893 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.918 -16.931 12.111 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.734 -15.208 12.373 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.084 -15.719 14.218 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.423 -17.425 13.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.738 -16.494 15.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.754 -17.001 14.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.426 -15.349 14.739 1.00 0.00 H new ATOM 411 N THR A 28 5.816 -17.396 9.414 1.00 0.00 N ATOM 412 CA THR A 28 4.507 -17.466 8.778 1.00 0.00 C ATOM 413 C THR A 28 4.552 -16.904 7.362 1.00 0.00 C ATOM 414 O THR A 28 5.506 -16.223 6.984 1.00 0.00 O ATOM 415 CB THR A 28 3.447 -16.696 9.590 1.00 0.00 C ATOM 416 OG1 THR A 28 4.033 -15.530 10.179 1.00 0.00 O ATOM 417 CG2 THR A 28 2.854 -17.578 10.678 1.00 0.00 C ATOM 0 H THR A 28 5.841 -16.839 10.268 1.00 0.00 H new ATOM 0 HA THR A 28 4.231 -18.520 8.739 1.00 0.00 H new ATOM 0 HB THR A 28 2.648 -16.396 8.912 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.353 -14.829 10.263 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.109 -17.013 11.238 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.383 -18.450 10.223 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.645 -17.904 11.353 1.00 0.00 H new ATOM 425 N ARG A 29 3.515 -17.194 6.582 1.00 0.00 N ATOM 426 CA ARG A 29 3.438 -16.717 5.206 1.00 0.00 C ATOM 427 C ARG A 29 3.470 -15.193 5.156 1.00 0.00 C ATOM 428 O ARG A 29 3.778 -14.602 4.121 1.00 0.00 O ATOM 429 CB ARG A 29 2.163 -17.234 4.537 1.00 0.00 C ATOM 430 CG ARG A 29 2.322 -18.605 3.900 1.00 0.00 C ATOM 431 CD ARG A 29 1.064 -19.022 3.154 1.00 0.00 C ATOM 432 NE ARG A 29 1.114 -20.420 2.736 1.00 0.00 N ATOM 433 CZ ARG A 29 0.868 -21.440 3.552 1.00 0.00 C ATOM 434 NH1 ARG A 29 0.557 -21.217 4.821 1.00 0.00 N ATOM 435 NH2 ARG A 29 0.933 -22.685 3.098 1.00 0.00 N ATOM 0 H ARG A 29 2.718 -17.756 6.879 1.00 0.00 H new ATOM 0 HA ARG A 29 4.305 -17.098 4.666 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.366 -17.278 5.279 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.849 -16.522 3.773 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.167 -18.592 3.212 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.550 -19.341 4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.195 -18.866 3.793 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.934 -18.386 2.278 1.00 0.00 H new ATOM 0 HE ARG A 29 1.351 -20.625 1.765 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.506 -20.261 5.173 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.369 -22.001 5.445 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.172 -22.860 2.122 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.744 -23.467 3.725 1.00 0.00 H new ATOM 449 N TRP A 30 3.150 -14.562 6.280 1.00 0.00 N ATOM 450 CA TRP A 30 3.141 -13.106 6.364 1.00 0.00 C ATOM 451 C TRP A 30 4.391 -12.594 7.072 1.00 0.00 C ATOM 452 O TRP A 30 4.882 -13.217 8.014 1.00 0.00 O ATOM 453 CB TRP A 30 1.889 -12.624 7.100 1.00 0.00 C ATOM 454 CG TRP A 30 1.797 -13.130 8.508 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.375 -12.580 9.616 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.084 -14.288 8.957 1.00 0.00 C ATOM 457 NE1 TRP A 30 2.065 -13.326 10.727 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.274 -14.378 10.350 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.303 -15.255 8.320 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.712 -15.399 11.113 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.254 -16.267 9.078 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.048 -16.332 10.462 1.00 0.00 C ATOM 0 H TRP A 30 2.893 -15.036 7.146 1.00 0.00 H new ATOM 0 HA TRP A 30 3.132 -12.709 5.349 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.880 -11.534 7.112 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.005 -12.944 6.548 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.986 -11.689 9.619 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.374 -13.128 11.679 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.137 -15.212 7.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.870 -15.452 12.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.858 -17.021 8.595 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.498 -17.135 11.027 1.00 0.00 H new ATOM 473 N CYS A 31 4.901 -11.456 6.614 1.00 0.00 N ATOM 474 CA CYS A 31 6.094 -10.861 7.203 1.00 0.00 C ATOM 475 C CYS A 31 5.870 -10.541 8.678 1.00 0.00 C ATOM 476 O CYS A 31 4.867 -9.931 9.048 1.00 0.00 O ATOM 477 CB CYS A 31 6.480 -9.588 6.447 1.00 0.00 C ATOM 478 SG CYS A 31 7.627 -9.866 5.060 1.00 0.00 S ATOM 0 H CYS A 31 4.506 -10.927 5.836 1.00 0.00 H new ATOM 0 HA CYS A 31 6.907 -11.583 7.125 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.574 -9.116 6.066 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.936 -8.887 7.146 1.00 0.00 H new ATOM 483 N LYS A 32 6.812 -10.958 9.518 1.00 0.00 N ATOM 484 CA LYS A 32 6.721 -10.716 10.953 1.00 0.00 C ATOM 485 C LYS A 32 8.065 -10.263 11.515 1.00 0.00 C ATOM 486 O LYS A 32 9.120 -10.637 11.003 1.00 0.00 O ATOM 487 CB LYS A 32 6.254 -11.981 11.675 1.00 0.00 C ATOM 488 CG LYS A 32 4.838 -11.884 12.218 1.00 0.00 C ATOM 489 CD LYS A 32 4.597 -12.892 13.329 1.00 0.00 C ATOM 490 CE LYS A 32 3.346 -12.554 14.126 1.00 0.00 C ATOM 491 NZ LYS A 32 2.555 -13.771 14.458 1.00 0.00 N ATOM 0 H LYS A 32 7.648 -11.466 9.229 1.00 0.00 H new ATOM 0 HA LYS A 32 5.993 -9.922 11.117 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.313 -12.825 10.987 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.936 -12.192 12.498 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.660 -10.877 12.594 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.125 -12.053 11.411 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.499 -13.890 12.902 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.459 -12.914 13.995 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.629 -12.042 15.046 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.727 -11.863 13.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.711 -13.499 15.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.264 -14.246 13.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.137 -14.420 15.025 1.00 0.00 H new ATOM 505 N TYR A 33 8.019 -9.459 12.571 1.00 0.00 N ATOM 506 CA TYR A 33 9.233 -8.955 13.202 1.00 0.00 C ATOM 507 C TYR A 33 9.979 -10.076 13.919 1.00 0.00 C ATOM 508 O TYR A 33 9.372 -11.033 14.397 1.00 0.00 O ATOM 509 CB TYR A 33 8.893 -7.839 14.191 1.00 0.00 C ATOM 510 CG TYR A 33 7.708 -8.154 15.076 1.00 0.00 C ATOM 511 CD1 TYR A 33 7.770 -9.177 16.015 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.527 -7.430 14.973 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.690 -9.469 16.825 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.442 -7.714 15.780 1.00 0.00 C ATOM 515 CZ TYR A 33 5.529 -8.734 16.704 1.00 0.00 C ATOM 516 OH TYR A 33 4.450 -9.021 17.509 1.00 0.00 O ATOM 0 H TYR A 33 7.154 -9.142 13.008 1.00 0.00 H new ATOM 0 HA TYR A 33 9.879 -8.554 12.421 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.763 -7.644 14.818 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.688 -6.923 13.636 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.678 -9.753 16.113 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.456 -6.631 14.250 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.754 -10.268 17.549 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.531 -7.141 15.688 1.00 0.00 H new ATOM 0 HH TYR A 33 3.713 -8.411 17.298 1.00 0.00 H new