USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -158:sc= -0.0564 (180deg=-0.378) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0652 USER MOD Single : A 14 GLN : amide:sc= -0.383 K(o=-0.38,f=-3.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 35:sc= 0.363 USER MOD Single : A 24 HIS : no HD1:sc= -0.0434 X(o=-0.043,f=-0.3) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0536 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.349 10.434 -1.508 1.00 0.00 N ATOM 2 CA LYS A 1 4.909 10.375 -1.112 1.00 0.00 C ATOM 3 C LYS A 1 4.423 8.921 -1.065 1.00 0.00 C ATOM 4 O LYS A 1 5.115 8.011 -1.486 1.00 0.00 O ATOM 5 CB LYS A 1 4.162 11.155 -2.200 1.00 0.00 C ATOM 6 CG LYS A 1 3.149 12.102 -1.547 1.00 0.00 C ATOM 7 CD LYS A 1 1.734 11.740 -2.006 1.00 0.00 C ATOM 8 CE LYS A 1 1.330 12.630 -3.186 1.00 0.00 C ATOM 9 NZ LYS A 1 0.827 13.892 -2.571 1.00 0.00 N ATOM 0 H1 LYS A 1 6.661 11.426 -1.535 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.921 9.909 -0.816 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.468 10.008 -2.449 1.00 0.00 H new ATOM 0 HA LYS A 1 4.742 10.795 -0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.869 11.723 -2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.650 10.465 -2.871 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.219 12.032 -0.461 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.376 13.134 -1.815 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.694 10.691 -2.299 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.030 11.869 -1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.179 12.823 -3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.560 12.154 -3.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.532 14.550 -3.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.015 13.679 -1.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.583 14.328 -2.005 1.00 0.00 H new ATOM 25 N CYS A 2 3.237 8.699 -0.556 1.00 0.00 N ATOM 26 CA CYS A 2 2.698 7.305 -0.480 1.00 0.00 C ATOM 27 C CYS A 2 1.401 7.184 -1.294 1.00 0.00 C ATOM 28 O CYS A 2 0.877 8.163 -1.795 1.00 0.00 O ATOM 29 CB CYS A 2 2.441 7.045 1.010 1.00 0.00 C ATOM 30 SG CYS A 2 1.488 8.408 1.738 1.00 0.00 S ATOM 0 H CYS A 2 2.618 9.422 -0.190 1.00 0.00 H new ATOM 0 HA CYS A 2 3.393 6.576 -0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.899 6.108 1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.390 6.936 1.535 1.00 0.00 H new ATOM 35 N LEU A 3 0.891 5.985 -1.435 1.00 0.00 N ATOM 36 CA LEU A 3 -0.366 5.784 -2.226 1.00 0.00 C ATOM 37 C LEU A 3 -1.599 6.048 -1.353 1.00 0.00 C ATOM 38 O LEU A 3 -1.553 5.875 -0.151 1.00 0.00 O ATOM 39 CB LEU A 3 -0.338 4.318 -2.673 1.00 0.00 C ATOM 40 CG LEU A 3 0.972 4.019 -3.411 1.00 0.00 C ATOM 41 CD1 LEU A 3 1.862 3.141 -2.529 1.00 0.00 C ATOM 42 CD2 LEU A 3 0.666 3.278 -4.716 1.00 0.00 C ATOM 0 H LEU A 3 1.290 5.135 -1.037 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.422 6.468 -3.073 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.434 3.663 -1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.187 4.112 -3.325 1.00 0.00 H new ATOM 0 HG LEU A 3 1.485 4.955 -3.634 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.794 2.927 -3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.080 3.664 -1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.347 2.206 -2.309 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.597 3.065 -5.241 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.154 2.342 -4.492 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.028 3.898 -5.346 1.00 0.00 H new ATOM 54 N PRO A 4 -2.670 6.450 -1.996 1.00 0.00 N ATOM 55 CA PRO A 4 -3.938 6.739 -1.272 1.00 0.00 C ATOM 56 C PRO A 4 -4.556 5.448 -0.710 1.00 0.00 C ATOM 57 O PRO A 4 -4.098 4.361 -1.009 1.00 0.00 O ATOM 58 CB PRO A 4 -4.831 7.356 -2.347 1.00 0.00 C ATOM 59 CG PRO A 4 -4.289 6.839 -3.639 1.00 0.00 C ATOM 60 CD PRO A 4 -2.808 6.664 -3.443 1.00 0.00 C ATOM 0 HA PRO A 4 -3.798 7.395 -0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.872 7.065 -2.211 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.797 8.445 -2.312 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.759 5.893 -3.906 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.493 7.536 -4.452 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.427 5.816 -4.011 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.254 7.543 -3.772 1.00 0.00 H new ATOM 68 N PRO A 5 -5.579 5.616 0.096 1.00 0.00 N ATOM 69 CA PRO A 5 -6.264 4.449 0.710 1.00 0.00 C ATOM 70 C PRO A 5 -7.032 3.649 -0.350 1.00 0.00 C ATOM 71 O PRO A 5 -7.871 4.180 -1.054 1.00 0.00 O ATOM 72 CB PRO A 5 -7.214 5.084 1.726 1.00 0.00 C ATOM 73 CG PRO A 5 -7.450 6.469 1.218 1.00 0.00 C ATOM 74 CD PRO A 5 -6.193 6.888 0.502 1.00 0.00 C ATOM 0 HA PRO A 5 -5.574 3.740 1.169 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.147 4.525 1.798 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.774 5.099 2.723 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.306 6.493 0.543 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.673 7.150 2.040 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.415 7.518 -0.359 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.533 7.460 1.154 1.00 0.00 H new ATOM 82 N GLY A 6 -6.744 2.375 -0.467 1.00 0.00 N ATOM 83 CA GLY A 6 -7.443 1.529 -1.479 1.00 0.00 C ATOM 84 C GLY A 6 -6.416 0.800 -2.359 1.00 0.00 C ATOM 85 O GLY A 6 -6.706 -0.236 -2.928 1.00 0.00 O ATOM 0 H GLY A 6 -6.051 1.885 0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.084 0.804 -0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.089 2.150 -2.099 1.00 0.00 H new ATOM 89 N LYS A 7 -5.217 1.328 -2.477 1.00 0.00 N ATOM 90 CA LYS A 7 -4.175 0.659 -3.321 1.00 0.00 C ATOM 91 C LYS A 7 -3.826 -0.718 -2.736 1.00 0.00 C ATOM 92 O LYS A 7 -3.678 -0.856 -1.538 1.00 0.00 O ATOM 93 CB LYS A 7 -2.957 1.589 -3.272 1.00 0.00 C ATOM 94 CG LYS A 7 -2.835 2.353 -4.593 1.00 0.00 C ATOM 95 CD LYS A 7 -3.849 3.501 -4.621 1.00 0.00 C ATOM 96 CE LYS A 7 -5.048 3.108 -5.490 1.00 0.00 C ATOM 97 NZ LYS A 7 -6.220 3.785 -4.865 1.00 0.00 N ATOM 0 H LYS A 7 -4.917 2.192 -2.025 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.517 0.495 -4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.056 2.290 -2.443 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.052 1.009 -3.092 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.824 2.745 -4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.011 1.679 -5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.181 3.731 -3.609 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.381 4.403 -5.016 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.910 3.432 -6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.182 2.026 -5.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.094 3.295 -5.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.125 3.759 -3.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.260 4.774 -5.184 1.00 0.00 H new ATOM 111 N PRO A 8 -3.713 -1.698 -3.600 1.00 0.00 N ATOM 112 CA PRO A 8 -3.387 -3.074 -3.150 1.00 0.00 C ATOM 113 C PRO A 8 -1.904 -3.197 -2.768 1.00 0.00 C ATOM 114 O PRO A 8 -1.032 -2.729 -3.477 1.00 0.00 O ATOM 115 CB PRO A 8 -3.707 -3.934 -4.370 1.00 0.00 C ATOM 116 CG PRO A 8 -3.585 -3.016 -5.544 1.00 0.00 C ATOM 117 CD PRO A 8 -3.875 -1.618 -5.058 1.00 0.00 C ATOM 0 HA PRO A 8 -3.945 -3.369 -2.261 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.015 -4.772 -4.453 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.710 -4.355 -4.302 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.585 -3.073 -5.973 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.285 -3.302 -6.329 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.187 -0.894 -5.495 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.883 -1.304 -5.329 1.00 0.00 H new ATOM 125 N CYS A 9 -1.618 -3.828 -1.655 1.00 0.00 N ATOM 126 CA CYS A 9 -0.194 -3.996 -1.223 1.00 0.00 C ATOM 127 C CYS A 9 0.218 -5.470 -1.347 1.00 0.00 C ATOM 128 O CYS A 9 -0.427 -6.352 -0.807 1.00 0.00 O ATOM 129 CB CYS A 9 -0.141 -3.526 0.238 1.00 0.00 C ATOM 130 SG CYS A 9 -1.409 -4.371 1.223 1.00 0.00 S ATOM 0 H CYS A 9 -2.310 -4.235 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 9 0.495 -3.420 -1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.846 -3.727 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.294 -2.448 0.285 1.00 0.00 H new ATOM 135 N TYR A 10 1.279 -5.742 -2.068 1.00 0.00 N ATOM 136 CA TYR A 10 1.734 -7.156 -2.246 1.00 0.00 C ATOM 137 C TYR A 10 2.571 -7.604 -1.040 1.00 0.00 C ATOM 138 O TYR A 10 3.782 -7.479 -1.030 1.00 0.00 O ATOM 139 CB TYR A 10 2.580 -7.151 -3.527 1.00 0.00 C ATOM 140 CG TYR A 10 1.692 -6.891 -4.722 1.00 0.00 C ATOM 141 CD1 TYR A 10 0.714 -7.828 -5.086 1.00 0.00 C ATOM 142 CD2 TYR A 10 1.845 -5.717 -5.469 1.00 0.00 C ATOM 143 CE1 TYR A 10 -0.109 -7.588 -6.192 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.022 -5.475 -6.576 1.00 0.00 C ATOM 145 CZ TYR A 10 0.045 -6.412 -6.937 1.00 0.00 C ATOM 146 OH TYR A 10 -0.767 -6.175 -8.028 1.00 0.00 O ATOM 0 H TYR A 10 1.851 -5.043 -2.542 1.00 0.00 H new ATOM 0 HA TYR A 10 0.897 -7.850 -2.320 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.352 -6.384 -3.462 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.090 -8.108 -3.642 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.596 -8.735 -4.512 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.600 -4.996 -5.191 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.863 -8.309 -6.471 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.140 -4.568 -7.150 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.529 -5.314 -8.432 1.00 0.00 H new ATOM 156 N GLY A 11 1.926 -8.125 -0.027 1.00 0.00 N ATOM 157 CA GLY A 11 2.667 -8.584 1.187 1.00 0.00 C ATOM 158 C GLY A 11 3.186 -7.370 1.965 1.00 0.00 C ATOM 159 O GLY A 11 2.662 -6.277 1.847 1.00 0.00 O ATOM 0 H GLY A 11 0.915 -8.253 0.012 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.011 -9.181 1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.499 -9.225 0.896 1.00 0.00 H new ATOM 163 N ALA A 12 4.212 -7.554 2.754 1.00 0.00 N ATOM 164 CA ALA A 12 4.776 -6.413 3.540 1.00 0.00 C ATOM 165 C ALA A 12 6.238 -6.160 3.141 1.00 0.00 C ATOM 166 O ALA A 12 7.042 -5.724 3.946 1.00 0.00 O ATOM 167 CB ALA A 12 4.682 -6.856 5.001 1.00 0.00 C ATOM 0 H ALA A 12 4.686 -8.447 2.889 1.00 0.00 H new ATOM 0 HA ALA A 12 4.238 -5.482 3.362 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.077 -6.071 5.645 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.640 -7.045 5.257 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.262 -7.768 5.143 1.00 0.00 H new ATOM 173 N THR A 13 6.587 -6.430 1.906 1.00 0.00 N ATOM 174 CA THR A 13 7.992 -6.205 1.449 1.00 0.00 C ATOM 175 C THR A 13 7.995 -5.715 -0.005 1.00 0.00 C ATOM 176 O THR A 13 8.039 -6.500 -0.936 1.00 0.00 O ATOM 177 CB THR A 13 8.678 -7.573 1.570 1.00 0.00 C ATOM 178 OG1 THR A 13 8.567 -8.045 2.907 1.00 0.00 O ATOM 179 CG2 THR A 13 10.159 -7.444 1.200 1.00 0.00 C ATOM 0 H THR A 13 5.956 -6.798 1.194 1.00 0.00 H new ATOM 0 HA THR A 13 8.507 -5.447 2.039 1.00 0.00 H new ATOM 0 HB THR A 13 8.195 -8.277 0.892 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.004 -8.919 2.983 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.642 -8.417 1.287 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.248 -7.085 0.175 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.642 -6.737 1.875 1.00 0.00 H new ATOM 187 N GLN A 14 7.944 -4.422 -0.204 1.00 0.00 N ATOM 188 CA GLN A 14 7.941 -3.865 -1.593 1.00 0.00 C ATOM 189 C GLN A 14 8.602 -2.483 -1.620 1.00 0.00 C ATOM 190 O GLN A 14 8.853 -1.882 -0.591 1.00 0.00 O ATOM 191 CB GLN A 14 6.460 -3.773 -1.990 1.00 0.00 C ATOM 192 CG GLN A 14 5.734 -2.754 -1.099 1.00 0.00 C ATOM 193 CD GLN A 14 4.585 -3.433 -0.339 1.00 0.00 C ATOM 194 OE1 GLN A 14 4.351 -4.618 -0.483 1.00 0.00 O ATOM 195 NE2 GLN A 14 3.850 -2.722 0.473 1.00 0.00 N ATOM 0 H GLN A 14 7.904 -3.724 0.539 1.00 0.00 H new ATOM 0 HA GLN A 14 8.504 -4.491 -2.285 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.374 -3.479 -3.036 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.989 -4.751 -1.894 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.437 -2.314 -0.392 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.344 -1.940 -1.710 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.042 -1.728 0.597 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.083 -3.161 0.983 1.00 0.00 H new ATOM 204 N LYS A 15 8.872 -1.972 -2.795 1.00 0.00 N ATOM 205 CA LYS A 15 9.507 -0.622 -2.902 1.00 0.00 C ATOM 206 C LYS A 15 8.432 0.473 -2.971 1.00 0.00 C ATOM 207 O LYS A 15 8.668 1.559 -3.469 1.00 0.00 O ATOM 208 CB LYS A 15 10.337 -0.669 -4.193 1.00 0.00 C ATOM 209 CG LYS A 15 9.414 -0.615 -5.419 1.00 0.00 C ATOM 210 CD LYS A 15 10.189 -1.055 -6.665 1.00 0.00 C ATOM 211 CE LYS A 15 9.504 -2.269 -7.297 1.00 0.00 C ATOM 212 NZ LYS A 15 10.127 -3.456 -6.644 1.00 0.00 N ATOM 0 H LYS A 15 8.680 -2.431 -3.685 1.00 0.00 H new ATOM 0 HA LYS A 15 10.127 -0.388 -2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.034 0.169 -4.216 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.933 -1.581 -4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.552 -1.264 -5.267 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.031 0.397 -5.555 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.236 -0.237 -7.384 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.216 -1.303 -6.397 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.428 -2.246 -7.127 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.656 -2.289 -8.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.705 -4.325 -7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.150 -3.457 -6.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.960 -3.415 -5.618 1.00 0.00 H new ATOM 226 N ILE A 16 7.255 0.194 -2.468 1.00 0.00 N ATOM 227 CA ILE A 16 6.160 1.207 -2.495 1.00 0.00 C ATOM 228 C ILE A 16 5.482 1.278 -1.113 1.00 0.00 C ATOM 229 O ILE A 16 4.765 0.375 -0.722 1.00 0.00 O ATOM 230 CB ILE A 16 5.206 0.713 -3.606 1.00 0.00 C ATOM 231 CG1 ILE A 16 5.357 1.615 -4.838 1.00 0.00 C ATOM 232 CG2 ILE A 16 3.744 0.739 -3.143 1.00 0.00 C ATOM 233 CD1 ILE A 16 4.879 3.035 -4.511 1.00 0.00 C ATOM 0 H ILE A 16 7.006 -0.697 -2.038 1.00 0.00 H new ATOM 0 HA ILE A 16 6.504 2.220 -2.704 1.00 0.00 H new ATOM 0 HB ILE A 16 5.470 -0.316 -3.848 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.399 1.638 -5.157 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.779 1.210 -5.668 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.101 0.385 -3.949 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.626 0.092 -2.274 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.465 1.758 -2.877 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.990 3.668 -5.391 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.831 3.007 -4.214 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.476 3.441 -3.695 1.00 0.00 H new ATOM 245 N PRO A 17 5.740 2.360 -0.412 1.00 0.00 N ATOM 246 CA PRO A 17 5.153 2.558 0.933 1.00 0.00 C ATOM 247 C PRO A 17 3.749 3.166 0.823 1.00 0.00 C ATOM 248 O PRO A 17 3.544 4.155 0.145 1.00 0.00 O ATOM 249 CB PRO A 17 6.114 3.540 1.597 1.00 0.00 C ATOM 250 CG PRO A 17 6.766 4.292 0.470 1.00 0.00 C ATOM 251 CD PRO A 17 6.600 3.485 -0.797 1.00 0.00 C ATOM 0 HA PRO A 17 5.039 1.629 1.492 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.582 4.218 2.265 1.00 0.00 H new ATOM 0 HB3 PRO A 17 6.856 3.016 2.199 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.310 5.276 0.356 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.823 4.453 0.682 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.144 4.080 -1.588 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.562 3.137 -1.174 1.00 0.00 H new ATOM 259 N CYS A 18 2.783 2.585 1.488 1.00 0.00 N ATOM 260 CA CYS A 18 1.393 3.132 1.429 1.00 0.00 C ATOM 261 C CYS A 18 1.181 4.150 2.554 1.00 0.00 C ATOM 262 O CYS A 18 1.774 4.046 3.612 1.00 0.00 O ATOM 263 CB CYS A 18 0.477 1.921 1.613 1.00 0.00 C ATOM 264 SG CYS A 18 0.109 1.203 -0.007 1.00 0.00 S ATOM 0 H CYS A 18 2.897 1.755 2.070 1.00 0.00 H new ATOM 0 HA CYS A 18 1.191 3.649 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.957 1.180 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.446 2.220 2.110 1.00 0.00 H new ATOM 269 N CYS A 19 0.342 5.137 2.334 1.00 0.00 N ATOM 270 CA CYS A 19 0.094 6.165 3.396 1.00 0.00 C ATOM 271 C CYS A 19 -0.352 5.480 4.694 1.00 0.00 C ATOM 272 O CYS A 19 0.117 5.805 5.767 1.00 0.00 O ATOM 273 CB CYS A 19 -1.015 7.068 2.847 1.00 0.00 C ATOM 274 SG CYS A 19 -0.440 7.934 1.361 1.00 0.00 S ATOM 0 H CYS A 19 -0.179 5.274 1.468 1.00 0.00 H new ATOM 0 HA CYS A 19 0.991 6.739 3.629 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.896 6.471 2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.314 7.791 3.606 1.00 0.00 H new ATOM 279 N GLY A 20 -1.240 4.520 4.596 1.00 0.00 N ATOM 280 CA GLY A 20 -1.702 3.794 5.815 1.00 0.00 C ATOM 281 C GLY A 20 -0.861 2.525 5.984 1.00 0.00 C ATOM 282 O GLY A 20 0.350 2.589 6.087 1.00 0.00 O ATOM 0 H GLY A 20 -1.664 4.209 3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.603 4.431 6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.757 3.538 5.724 1.00 0.00 H new ATOM 286 N VAL A 21 -1.491 1.377 6.005 1.00 0.00 N ATOM 287 CA VAL A 21 -0.723 0.099 6.157 1.00 0.00 C ATOM 288 C VAL A 21 -1.305 -0.976 5.233 1.00 0.00 C ATOM 289 O VAL A 21 -2.328 -0.781 4.604 1.00 0.00 O ATOM 290 CB VAL A 21 -0.872 -0.329 7.628 1.00 0.00 C ATOM 291 CG1 VAL A 21 0.366 -1.122 8.053 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.017 0.896 8.542 1.00 0.00 C ATOM 0 H VAL A 21 -2.502 1.268 5.924 1.00 0.00 H new ATOM 0 HA VAL A 21 0.325 0.233 5.891 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.767 -0.944 7.719 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.263 -1.426 9.095 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.465 -2.007 7.424 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.253 -0.498 7.943 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.121 0.568 9.576 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.133 1.527 8.448 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.900 1.464 8.251 1.00 0.00 H new ATOM 302 N CYS A 22 -0.661 -2.112 5.154 1.00 0.00 N ATOM 303 CA CYS A 22 -1.171 -3.212 4.276 1.00 0.00 C ATOM 304 C CYS A 22 -2.148 -4.099 5.058 1.00 0.00 C ATOM 305 O CYS A 22 -1.777 -4.764 6.006 1.00 0.00 O ATOM 306 CB CYS A 22 0.075 -4.001 3.854 1.00 0.00 C ATOM 307 SG CYS A 22 -0.386 -5.312 2.691 1.00 0.00 S ATOM 0 H CYS A 22 0.198 -2.327 5.660 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.715 -2.835 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.800 -3.331 3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.556 -4.434 4.731 1.00 0.00 H new ATOM 312 N SER A 23 -3.398 -4.106 4.662 1.00 0.00 N ATOM 313 CA SER A 23 -4.416 -4.939 5.366 1.00 0.00 C ATOM 314 C SER A 23 -5.255 -5.695 4.335 1.00 0.00 C ATOM 315 O SER A 23 -5.882 -5.095 3.482 1.00 0.00 O ATOM 316 CB SER A 23 -5.280 -3.942 6.146 1.00 0.00 C ATOM 317 OG SER A 23 -5.716 -2.904 5.274 1.00 0.00 O ATOM 0 H SER A 23 -3.757 -3.565 3.875 1.00 0.00 H new ATOM 0 HA SER A 23 -3.969 -5.681 6.028 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.140 -4.452 6.579 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.709 -3.520 6.973 1.00 0.00 H new ATOM 0 HG SER A 23 -5.884 -3.275 4.383 1.00 0.00 H new ATOM 323 N HIS A 24 -5.259 -7.007 4.395 1.00 0.00 N ATOM 324 CA HIS A 24 -6.041 -7.815 3.402 1.00 0.00 C ATOM 325 C HIS A 24 -5.632 -7.411 1.974 1.00 0.00 C ATOM 326 O HIS A 24 -6.468 -7.206 1.111 1.00 0.00 O ATOM 327 CB HIS A 24 -7.518 -7.478 3.668 1.00 0.00 C ATOM 328 CG HIS A 24 -8.027 -8.242 4.867 1.00 0.00 C ATOM 329 ND1 HIS A 24 -7.187 -8.926 5.739 1.00 0.00 N ATOM 330 CD2 HIS A 24 -9.297 -8.428 5.353 1.00 0.00 C ATOM 331 CE1 HIS A 24 -7.959 -9.484 6.689 1.00 0.00 C ATOM 332 NE2 HIS A 24 -9.251 -9.211 6.503 1.00 0.00 N ATOM 0 H HIS A 24 -4.753 -7.555 5.091 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.859 -8.885 3.499 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.628 -6.407 3.838 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.117 -7.724 2.791 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.197 -8.027 4.910 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.578 -10.081 7.504 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.037 -9.511 7.080 1.00 0.00 H new ATOM 340 N ASN A 25 -4.344 -7.284 1.735 1.00 0.00 N ATOM 341 CA ASN A 25 -3.839 -6.879 0.382 1.00 0.00 C ATOM 342 C ASN A 25 -4.381 -5.490 -0.008 1.00 0.00 C ATOM 343 O ASN A 25 -4.647 -5.222 -1.165 1.00 0.00 O ATOM 344 CB ASN A 25 -4.341 -7.961 -0.585 1.00 0.00 C ATOM 345 CG ASN A 25 -3.144 -8.626 -1.269 1.00 0.00 C ATOM 346 OD1 ASN A 25 -2.432 -7.994 -2.027 1.00 0.00 O ATOM 347 ND2 ASN A 25 -2.889 -9.886 -1.034 1.00 0.00 N ATOM 0 H ASN A 25 -3.614 -7.446 2.429 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.752 -6.800 0.361 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.925 -8.706 -0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.001 -7.519 -1.331 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.094 -10.338 -1.486 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.485 -10.417 -0.399 1.00 0.00 H new ATOM 354 N LYS A 26 -4.537 -4.606 0.954 1.00 0.00 N ATOM 355 CA LYS A 26 -5.052 -3.229 0.654 1.00 0.00 C ATOM 356 C LYS A 26 -4.263 -2.184 1.451 1.00 0.00 C ATOM 357 O LYS A 26 -3.581 -2.506 2.405 1.00 0.00 O ATOM 358 CB LYS A 26 -6.516 -3.215 1.111 1.00 0.00 C ATOM 359 CG LYS A 26 -7.301 -4.351 0.445 1.00 0.00 C ATOM 360 CD LYS A 26 -8.211 -3.778 -0.644 1.00 0.00 C ATOM 361 CE LYS A 26 -7.360 -3.198 -1.778 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.140 -3.454 -3.022 1.00 0.00 N ATOM 0 H LYS A 26 -4.329 -4.781 1.937 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.951 -2.993 -0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.565 -3.319 2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.971 -2.256 0.862 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.613 -5.077 0.013 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.896 -4.880 1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.866 -4.558 -1.031 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.852 -3.003 -0.225 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.187 -2.132 -1.634 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.382 -3.677 -1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.618 -3.083 -3.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.284 -4.478 -3.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.063 -2.980 -2.956 1.00 0.00 H new ATOM 376 N CYS A 27 -4.364 -0.935 1.077 1.00 0.00 N ATOM 377 CA CYS A 27 -3.635 0.139 1.820 1.00 0.00 C ATOM 378 C CYS A 27 -4.640 1.099 2.455 1.00 0.00 C ATOM 379 O CYS A 27 -5.343 1.814 1.771 1.00 0.00 O ATOM 380 CB CYS A 27 -2.792 0.859 0.767 1.00 0.00 C ATOM 381 SG CYS A 27 -1.344 -0.147 0.365 1.00 0.00 S ATOM 0 H CYS A 27 -4.921 -0.610 0.287 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.015 -0.259 2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.385 1.037 -0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.479 1.834 1.141 1.00 0.00 H new ATOM 386 N THR A 28 -4.721 1.116 3.761 1.00 0.00 N ATOM 387 CA THR A 28 -5.689 2.031 4.444 1.00 0.00 C ATOM 388 C THR A 28 -5.021 3.383 4.763 1.00 0.00 C ATOM 389 O THR A 28 -5.152 3.849 5.885 1.00 0.00 O ATOM 390 CB THR A 28 -6.104 1.288 5.721 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.944 0.847 6.419 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.969 0.081 5.347 1.00 0.00 C ATOM 393 OXT THR A 28 -4.394 3.934 3.872 1.00 0.00 O ATOM 0 H THR A 28 -4.159 0.537 4.385 1.00 0.00 H new ATOM 0 HA THR A 28 -6.553 2.264 3.822 1.00 0.00 H new ATOM 0 HB THR A 28 -6.674 1.960 6.363 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.213 0.375 7.235 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.265 -0.449 6.252 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.859 0.421 4.818 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.399 -0.590 4.704 1.00 0.00 H new TER 401 THR A 28