USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 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= 0.624 K(o=0.62,f=-3.3!) USER MOD Single : A 15 GLN : amide:sc= -1.55 X(o=-1.6,f=-1.5) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -92:sc= -0.363 USER MOD Single : A 20 SER OG : rot 27:sc= 0.886 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0989 USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= -0.0452 (180deg=-0.286) USER MOD Single : A 28 THR OG1 : rot 141:sc= 1.93 USER MOD Single : A 32 LYS NZ :NH3+ -115:sc= -0.179 (180deg=-0.746) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.691 -1.845 -0.339 1.00 0.00 N ATOM 17 CA CYS A 2 4.491 -3.064 -0.336 1.00 0.00 C ATOM 18 C CYS A 2 4.166 -3.924 0.882 1.00 0.00 C ATOM 19 O CYS A 2 3.805 -3.409 1.942 1.00 0.00 O ATOM 20 CB CYS A 2 5.982 -2.721 -0.348 1.00 0.00 C ATOM 21 SG CYS A 2 6.457 -1.426 0.842 1.00 0.00 S ATOM 0 HA CYS A 2 4.248 -3.630 -1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.553 -3.624 -0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.262 -2.398 -1.351 1.00 0.00 H new ATOM 26 N LEU A 3 4.296 -5.237 0.724 1.00 0.00 N ATOM 27 CA LEU A 3 4.017 -6.170 1.810 1.00 0.00 C ATOM 28 C LEU A 3 4.948 -5.923 2.993 1.00 0.00 C ATOM 29 O LEU A 3 6.056 -6.456 3.045 1.00 0.00 O ATOM 30 CB LEU A 3 4.167 -7.612 1.322 1.00 0.00 C ATOM 31 CG LEU A 3 5.412 -7.912 0.487 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.425 -8.698 1.304 1.00 0.00 C ATOM 33 CD2 LEU A 3 5.037 -8.672 -0.776 1.00 0.00 C ATOM 0 H LEU A 3 4.593 -5.679 -0.146 1.00 0.00 H new ATOM 0 HA LEU A 3 2.990 -6.009 2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.170 -8.270 2.191 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.287 -7.868 0.731 1.00 0.00 H new ATOM 0 HG LEU A 3 5.867 -6.966 0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.305 -8.903 0.694 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.717 -8.116 2.178 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.980 -9.639 1.627 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.936 -8.877 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.558 -9.613 -0.506 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.349 -8.072 -1.371 1.00 0.00 H new ATOM 45 N GLU A 4 4.489 -5.111 3.941 1.00 0.00 N ATOM 46 CA GLU A 4 5.282 -4.795 5.124 1.00 0.00 C ATOM 47 C GLU A 4 4.992 -5.781 6.252 1.00 0.00 C ATOM 48 O GLU A 4 5.488 -6.908 6.248 1.00 0.00 O ATOM 49 CB GLU A 4 4.992 -3.368 5.593 1.00 0.00 C ATOM 50 CG GLU A 4 5.682 -2.301 4.759 1.00 0.00 C ATOM 51 CD GLU A 4 5.211 -0.901 5.098 1.00 0.00 C ATOM 52 OE1 GLU A 4 4.513 -0.739 6.120 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.541 0.035 4.339 1.00 0.00 O ATOM 0 H GLU A 4 3.574 -4.661 3.913 1.00 0.00 H new ATOM 0 HA GLU A 4 6.336 -4.875 4.856 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.916 -3.198 5.567 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.306 -3.265 6.632 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.759 -2.365 4.913 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.499 -2.496 3.702 1.00 0.00 H new ATOM 60 N ILE A 5 4.187 -5.348 7.217 1.00 0.00 N ATOM 61 CA ILE A 5 3.831 -6.192 8.350 1.00 0.00 C ATOM 62 C ILE A 5 2.568 -6.996 8.062 1.00 0.00 C ATOM 63 O ILE A 5 1.629 -6.497 7.441 1.00 0.00 O ATOM 64 CB ILE A 5 3.615 -5.358 9.627 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.520 -6.272 10.850 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.361 -4.506 9.497 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.824 -6.409 11.605 1.00 0.00 C ATOM 0 H ILE A 5 3.769 -4.418 7.236 1.00 0.00 H new ATOM 0 HA ILE A 5 4.665 -6.875 8.508 1.00 0.00 H new ATOM 0 HB ILE A 5 4.470 -4.695 9.759 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.758 -5.884 11.525 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.189 -7.260 10.530 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.222 -3.922 10.407 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.465 -3.832 8.646 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.496 -5.152 9.344 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.682 -7.071 12.459 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.584 -6.826 10.945 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.146 -5.428 11.956 1.00 0.00 H new ATOM 79 N PHE A 6 2.550 -8.244 8.519 1.00 0.00 N ATOM 80 CA PHE A 6 1.402 -9.118 8.311 1.00 0.00 C ATOM 81 C PHE A 6 1.040 -9.198 6.830 1.00 0.00 C ATOM 82 O PHE A 6 -0.076 -9.576 6.471 1.00 0.00 O ATOM 83 CB PHE A 6 0.200 -8.617 9.115 1.00 0.00 C ATOM 84 CG PHE A 6 0.477 -8.482 10.585 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.739 -9.600 11.360 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.476 -7.236 11.192 1.00 0.00 C ATOM 87 CE1 PHE A 6 0.994 -9.479 12.713 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.731 -7.109 12.544 1.00 0.00 C ATOM 89 CZ PHE A 6 0.989 -8.232 13.306 1.00 0.00 C ATOM 0 H PHE A 6 3.318 -8.672 9.036 1.00 0.00 H new ATOM 0 HA PHE A 6 1.670 -10.117 8.656 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.112 -7.650 8.722 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.634 -9.304 8.972 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.744 -10.578 10.901 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.274 -6.355 10.602 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.197 -10.359 13.306 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.729 -6.132 13.005 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.186 -8.135 14.363 1.00 0.00 H new ATOM 99 N LYS A 7 1.990 -8.837 5.975 1.00 0.00 N ATOM 100 CA LYS A 7 1.775 -8.868 4.533 1.00 0.00 C ATOM 101 C LYS A 7 2.410 -10.108 3.914 1.00 0.00 C ATOM 102 O LYS A 7 3.580 -10.404 4.156 1.00 0.00 O ATOM 103 CB LYS A 7 2.351 -7.608 3.884 1.00 0.00 C ATOM 104 CG LYS A 7 1.794 -6.317 4.459 1.00 0.00 C ATOM 105 CD LYS A 7 0.327 -6.459 4.829 1.00 0.00 C ATOM 106 CE LYS A 7 -0.299 -5.112 5.153 1.00 0.00 C ATOM 107 NZ LYS A 7 -1.782 -5.143 5.022 1.00 0.00 N ATOM 0 H LYS A 7 2.918 -8.519 6.256 1.00 0.00 H new ATOM 0 HA LYS A 7 0.701 -8.904 4.352 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.434 -7.611 4.003 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.148 -7.636 2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.367 -6.034 5.342 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.911 -5.513 3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.214 -6.924 4.005 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.230 -7.123 5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.030 -4.822 6.169 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.109 -4.352 4.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.170 -4.206 5.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.039 -5.395 4.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.174 -5.850 5.677 1.00 0.00 H new ATOM 121 N ALA A 8 1.632 -10.829 3.113 1.00 0.00 N ATOM 122 CA ALA A 8 2.121 -12.036 2.457 1.00 0.00 C ATOM 123 C ALA A 8 3.248 -11.712 1.482 1.00 0.00 C ATOM 124 O ALA A 8 3.195 -10.712 0.765 1.00 0.00 O ATOM 125 CB ALA A 8 0.983 -12.741 1.734 1.00 0.00 C ATOM 0 H ALA A 8 0.661 -10.598 2.903 1.00 0.00 H new ATOM 0 HA ALA A 8 2.518 -12.701 3.224 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.362 -13.640 1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.210 -13.015 2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.561 -12.074 0.983 1.00 0.00 H new ATOM 131 N CYS A 9 4.269 -12.563 1.462 1.00 0.00 N ATOM 132 CA CYS A 9 5.411 -12.367 0.577 1.00 0.00 C ATOM 133 C CYS A 9 5.450 -13.442 -0.506 1.00 0.00 C ATOM 134 O CYS A 9 5.439 -14.636 -0.210 1.00 0.00 O ATOM 135 CB CYS A 9 6.713 -12.388 1.379 1.00 0.00 C ATOM 136 SG CYS A 9 6.936 -13.882 2.398 1.00 0.00 S ATOM 0 H CYS A 9 4.329 -13.395 2.049 1.00 0.00 H new ATOM 0 HA CYS A 9 5.304 -11.395 0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.553 -12.303 0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.742 -11.512 2.027 1.00 0.00 H new ATOM 141 N ASN A 10 5.495 -13.008 -1.761 1.00 0.00 N ATOM 142 CA ASN A 10 5.536 -13.932 -2.888 1.00 0.00 C ATOM 143 C ASN A 10 6.880 -14.652 -2.954 1.00 0.00 C ATOM 144 O ASN A 10 7.915 -14.124 -2.549 1.00 0.00 O ATOM 145 CB ASN A 10 5.282 -13.183 -4.198 1.00 0.00 C ATOM 146 CG ASN A 10 6.124 -11.928 -4.319 1.00 0.00 C ATOM 147 OD1 ASN A 10 5.950 -10.975 -3.560 1.00 0.00 O ATOM 148 ND2 ASN A 10 7.042 -11.922 -5.279 1.00 0.00 N ATOM 0 H ASN A 10 5.504 -12.022 -2.023 1.00 0.00 H new ATOM 0 HA ASN A 10 4.752 -14.676 -2.744 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.496 -13.843 -5.038 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.227 -12.917 -4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.638 -11.104 -5.410 1.00 0.00 H new ATOM 0 HD22 ASN A 10 7.151 -12.735 -5.885 1.00 0.00 H new ATOM 206 N GLN A 15 11.573 -10.846 -0.548 1.00 0.00 N ATOM 207 CA GLN A 15 12.259 -9.717 0.071 1.00 0.00 C ATOM 208 C GLN A 15 11.258 -8.693 0.595 1.00 0.00 C ATOM 209 O GLN A 15 10.725 -7.884 -0.165 1.00 0.00 O ATOM 210 CB GLN A 15 13.205 -9.056 -0.933 1.00 0.00 C ATOM 211 CG GLN A 15 14.382 -8.346 -0.283 1.00 0.00 C ATOM 212 CD GLN A 15 13.948 -7.313 0.738 1.00 0.00 C ATOM 213 OE1 GLN A 15 13.879 -7.596 1.935 1.00 0.00 O ATOM 214 NE2 GLN A 15 13.653 -6.105 0.271 1.00 0.00 N ATOM 0 HA GLN A 15 12.840 -10.094 0.913 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.583 -9.815 -1.618 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.643 -8.338 -1.531 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.024 -9.082 0.201 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.980 -7.860 -1.054 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.724 -5.913 -0.728 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.356 -5.369 0.912 1.00 0.00 H new ATOM 223 N CYS A 16 11.006 -8.733 1.899 1.00 0.00 N ATOM 224 CA CYS A 16 10.068 -7.810 2.527 1.00 0.00 C ATOM 225 C CYS A 16 10.514 -6.364 2.329 1.00 0.00 C ATOM 226 O CYS A 16 11.708 -6.079 2.229 1.00 0.00 O ATOM 227 CB CYS A 16 9.941 -8.116 4.020 1.00 0.00 C ATOM 228 SG CYS A 16 8.265 -7.868 4.690 1.00 0.00 S ATOM 0 H CYS A 16 11.439 -9.396 2.542 1.00 0.00 H new ATOM 0 HA CYS A 16 9.095 -7.941 2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.241 -9.149 4.195 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.638 -7.484 4.570 1.00 0.00 H new ATOM 233 N CYS A 17 9.547 -5.455 2.273 1.00 0.00 N ATOM 234 CA CYS A 17 9.838 -4.038 2.086 1.00 0.00 C ATOM 235 C CYS A 17 10.901 -3.567 3.074 1.00 0.00 C ATOM 236 O CYS A 17 11.000 -4.080 4.189 1.00 0.00 O ATOM 237 CB CYS A 17 8.564 -3.208 2.256 1.00 0.00 C ATOM 238 SG CYS A 17 8.485 -1.740 1.181 1.00 0.00 S ATOM 0 H CYS A 17 8.554 -5.674 2.354 1.00 0.00 H new ATOM 0 HA CYS A 17 10.221 -3.901 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.701 -3.841 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.487 -2.889 3.295 1.00 0.00 H new ATOM 243 N LYS A 18 11.694 -2.585 2.658 1.00 0.00 N ATOM 244 CA LYS A 18 12.749 -2.042 3.505 1.00 0.00 C ATOM 245 C LYS A 18 12.190 -1.001 4.470 1.00 0.00 C ATOM 246 O LYS A 18 12.914 -0.470 5.312 1.00 0.00 O ATOM 247 CB LYS A 18 13.850 -1.417 2.646 1.00 0.00 C ATOM 248 CG LYS A 18 14.537 -2.408 1.722 1.00 0.00 C ATOM 249 CD LYS A 18 15.378 -3.406 2.501 1.00 0.00 C ATOM 250 CE LYS A 18 16.547 -3.917 1.673 1.00 0.00 C ATOM 251 NZ LYS A 18 17.397 -4.868 2.441 1.00 0.00 N ATOM 0 H LYS A 18 11.626 -2.149 1.738 1.00 0.00 H new ATOM 0 HA LYS A 18 13.172 -2.861 4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.420 -0.613 2.048 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.596 -0.965 3.299 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.788 -2.941 1.137 1.00 0.00 H new ATOM 0 HG3 LYS A 18 15.170 -1.870 1.016 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.753 -2.936 3.410 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.755 -4.246 2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 18 16.169 -4.410 0.777 1.00 0.00 H new ATOM 0 HE3 LYS A 18 17.153 -3.074 1.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 18.182 -5.193 1.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 17.778 -4.391 3.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.825 -5.685 2.735 1.00 0.00 H new ATOM 265 N SER A 19 10.899 -0.715 4.342 1.00 0.00 N ATOM 266 CA SER A 19 10.244 0.264 5.201 1.00 0.00 C ATOM 267 C SER A 19 10.337 -0.151 6.667 1.00 0.00 C ATOM 268 O SER A 19 10.254 0.685 7.566 1.00 0.00 O ATOM 269 CB SER A 19 8.777 0.427 4.798 1.00 0.00 C ATOM 270 OG SER A 19 8.259 -0.776 4.259 1.00 0.00 O ATOM 0 H SER A 19 10.285 -1.147 3.651 1.00 0.00 H new ATOM 0 HA SER A 19 10.756 1.219 5.078 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.189 0.723 5.667 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.685 1.227 4.064 1.00 0.00 H new ATOM 0 HG SER A 19 8.365 -0.770 3.285 1.00 0.00 H new ATOM 276 N SER A 20 10.510 -1.448 6.898 1.00 0.00 N ATOM 277 CA SER A 20 10.611 -1.976 8.254 1.00 0.00 C ATOM 278 C SER A 20 11.280 -3.347 8.254 1.00 0.00 C ATOM 279 O SER A 20 11.166 -4.107 7.293 1.00 0.00 O ATOM 280 CB SER A 20 9.223 -2.073 8.891 1.00 0.00 C ATOM 281 OG SER A 20 8.818 -0.823 9.422 1.00 0.00 O ATOM 0 H SER A 20 10.583 -2.153 6.164 1.00 0.00 H new ATOM 0 HA SER A 20 11.224 -1.291 8.840 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.500 -2.407 8.147 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.234 -2.822 9.683 1.00 0.00 H new ATOM 0 HG SER A 20 9.262 -0.100 8.931 1.00 0.00 H new ATOM 287 N LYS A 21 11.978 -3.657 9.341 1.00 0.00 N ATOM 288 CA LYS A 21 12.666 -4.936 9.471 1.00 0.00 C ATOM 289 C LYS A 21 11.670 -6.069 9.696 1.00 0.00 C ATOM 290 O LYS A 21 11.084 -6.189 10.773 1.00 0.00 O ATOM 291 CB LYS A 21 13.667 -4.886 10.627 1.00 0.00 C ATOM 292 CG LYS A 21 14.975 -4.200 10.270 1.00 0.00 C ATOM 293 CD LYS A 21 15.748 -3.792 11.513 1.00 0.00 C ATOM 294 CE LYS A 21 16.505 -4.969 12.109 1.00 0.00 C ATOM 295 NZ LYS A 21 17.362 -4.554 13.254 1.00 0.00 N ATOM 0 H LYS A 21 12.082 -3.039 10.146 1.00 0.00 H new ATOM 0 HA LYS A 21 13.203 -5.127 8.542 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.211 -4.365 11.469 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.878 -5.903 10.958 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.585 -4.870 9.665 1.00 0.00 H new ATOM 0 HG3 LYS A 21 14.771 -3.319 9.662 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.449 -2.996 11.262 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.059 -3.388 12.255 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.795 -5.726 12.442 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.125 -5.430 11.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 17.861 -5.384 13.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.056 -3.850 12.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 16.768 -4.138 13.999 1.00 0.00 H new ATOM 309 N LEU A 22 11.482 -6.898 8.675 1.00 0.00 N ATOM 310 CA LEU A 22 10.557 -8.023 8.763 1.00 0.00 C ATOM 311 C LEU A 22 11.076 -9.217 7.968 1.00 0.00 C ATOM 312 O LEU A 22 11.772 -9.054 6.965 1.00 0.00 O ATOM 313 CB LEU A 22 9.176 -7.614 8.248 1.00 0.00 C ATOM 314 CG LEU A 22 8.479 -6.490 9.015 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.482 -5.771 8.120 1.00 0.00 C ATOM 316 CD2 LEU A 22 7.788 -7.039 10.254 1.00 0.00 C ATOM 0 H LEU A 22 11.958 -6.813 7.777 1.00 0.00 H new ATOM 0 HA LEU A 22 10.476 -8.315 9.810 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.275 -7.309 7.206 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.530 -8.492 8.263 1.00 0.00 H new ATOM 0 HG LEU A 22 9.234 -5.771 9.333 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.996 -4.974 8.683 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.004 -5.344 7.264 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.730 -6.479 7.770 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.297 -6.225 10.788 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.045 -7.779 9.958 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.526 -7.507 10.905 1.00 0.00 H new ATOM 328 N VAL A 23 10.731 -10.418 8.421 1.00 0.00 N ATOM 329 CA VAL A 23 11.158 -11.640 7.751 1.00 0.00 C ATOM 330 C VAL A 23 9.988 -12.596 7.553 1.00 0.00 C ATOM 331 O VAL A 23 9.057 -12.632 8.359 1.00 0.00 O ATOM 332 CB VAL A 23 12.265 -12.358 8.546 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.578 -11.597 8.441 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.852 -12.527 10.000 1.00 0.00 C ATOM 0 H VAL A 23 10.157 -10.571 9.250 1.00 0.00 H new ATOM 0 HA VAL A 23 11.552 -11.347 6.778 1.00 0.00 H new ATOM 0 HB VAL A 23 12.412 -13.349 8.116 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.348 -12.119 9.009 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.879 -11.533 7.395 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.449 -10.592 8.843 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.646 -13.036 10.547 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.676 -11.547 10.444 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.938 -13.119 10.052 1.00 0.00 H new ATOM 344 N CYS A 24 10.041 -13.372 6.475 1.00 0.00 N ATOM 345 CA CYS A 24 8.985 -14.330 6.170 1.00 0.00 C ATOM 346 C CYS A 24 9.562 -15.586 5.523 1.00 0.00 C ATOM 347 O CYS A 24 8.851 -16.331 4.847 1.00 0.00 O ATOM 348 CB CYS A 24 7.945 -13.697 5.243 1.00 0.00 C ATOM 349 SG CYS A 24 8.524 -13.451 3.534 1.00 0.00 S ATOM 0 H CYS A 24 10.804 -13.356 5.798 1.00 0.00 H new ATOM 0 HA CYS A 24 8.503 -14.613 7.106 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.056 -14.328 5.227 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.645 -12.734 5.656 1.00 0.00 H new ATOM 354 N SER A 25 10.854 -15.815 5.735 1.00 0.00 N ATOM 355 CA SER A 25 11.527 -16.978 5.169 1.00 0.00 C ATOM 356 C SER A 25 10.950 -18.270 5.740 1.00 0.00 C ATOM 357 O SER A 25 10.196 -18.975 5.069 1.00 0.00 O ATOM 358 CB SER A 25 13.030 -16.910 5.449 1.00 0.00 C ATOM 359 OG SER A 25 13.295 -16.184 6.637 1.00 0.00 O ATOM 0 H SER A 25 11.456 -15.210 6.295 1.00 0.00 H new ATOM 0 HA SER A 25 11.365 -16.973 4.091 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.433 -17.919 5.538 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.539 -16.437 4.609 1.00 0.00 H new ATOM 0 HG SER A 25 14.262 -16.156 6.795 1.00 0.00 H new ATOM 365 N ARG A 26 11.311 -18.574 6.982 1.00 0.00 N ATOM 366 CA ARG A 26 10.831 -19.781 7.644 1.00 0.00 C ATOM 367 C ARG A 26 9.607 -19.480 8.504 1.00 0.00 C ATOM 368 O ARG A 26 8.839 -20.379 8.848 1.00 0.00 O ATOM 369 CB ARG A 26 11.937 -20.389 8.508 1.00 0.00 C ATOM 370 CG ARG A 26 13.027 -21.079 7.704 1.00 0.00 C ATOM 371 CD ARG A 26 14.253 -21.364 8.558 1.00 0.00 C ATOM 372 NE ARG A 26 14.840 -22.666 8.256 1.00 0.00 N ATOM 373 CZ ARG A 26 15.879 -23.173 8.909 1.00 0.00 C ATOM 374 NH1 ARG A 26 16.443 -22.491 9.897 1.00 0.00 N ATOM 375 NH2 ARG A 26 16.357 -24.366 8.576 1.00 0.00 N ATOM 0 H ARG A 26 11.935 -18.001 7.550 1.00 0.00 H new ATOM 0 HA ARG A 26 10.545 -20.498 6.874 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.387 -19.603 9.114 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.494 -21.109 9.197 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.642 -22.013 7.294 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.309 -20.452 6.858 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.997 -20.584 8.395 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.977 -21.326 9.612 1.00 0.00 H new ATOM 0 HE ARG A 26 14.429 -23.217 7.502 1.00 0.00 H new ATOM 0 HH11 ARG A 26 16.079 -21.574 10.157 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.241 -22.883 10.397 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.926 -24.895 7.817 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.155 -24.754 9.079 1.00 0.00 H new ATOM 389 N LYS A 27 9.431 -18.209 8.849 1.00 0.00 N ATOM 390 CA LYS A 27 8.301 -17.787 9.668 1.00 0.00 C ATOM 391 C LYS A 27 6.986 -17.966 8.915 1.00 0.00 C ATOM 392 O LYS A 27 6.935 -18.640 7.885 1.00 0.00 O ATOM 393 CB LYS A 27 8.466 -16.324 10.087 1.00 0.00 C ATOM 394 CG LYS A 27 9.834 -16.007 10.664 1.00 0.00 C ATOM 395 CD LYS A 27 10.086 -16.770 11.954 1.00 0.00 C ATOM 396 CE LYS A 27 9.195 -16.269 13.080 1.00 0.00 C ATOM 397 NZ LYS A 27 9.505 -14.859 13.448 1.00 0.00 N ATOM 0 H LYS A 27 10.057 -17.452 8.574 1.00 0.00 H new ATOM 0 HA LYS A 27 8.277 -18.413 10.560 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.289 -15.685 9.222 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.703 -16.078 10.826 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.604 -16.259 9.935 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.911 -14.936 10.853 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.905 -17.832 11.791 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.132 -16.665 12.242 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.151 -16.344 12.777 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.320 -16.908 13.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.084 -14.641 14.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.536 -14.732 13.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.112 -14.218 12.729 1.00 0.00 H new ATOM 411 N THR A 28 5.924 -17.358 9.435 1.00 0.00 N ATOM 412 CA THR A 28 4.610 -17.450 8.811 1.00 0.00 C ATOM 413 C THR A 28 4.634 -16.895 7.392 1.00 0.00 C ATOM 414 O THR A 28 5.577 -16.207 7.000 1.00 0.00 O ATOM 415 CB THR A 28 3.547 -16.692 9.629 1.00 0.00 C ATOM 416 OG1 THR A 28 4.117 -15.508 10.195 1.00 0.00 O ATOM 417 CG2 THR A 28 2.987 -17.572 10.736 1.00 0.00 C ATOM 0 H THR A 28 5.948 -16.797 10.286 1.00 0.00 H new ATOM 0 HA THR A 28 4.348 -18.508 8.779 1.00 0.00 H new ATOM 0 HB THR A 28 2.732 -16.417 8.959 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.466 -14.777 10.149 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.239 -17.015 11.300 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.527 -18.458 10.299 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.794 -17.874 11.404 1.00 0.00 H new ATOM 425 N ARG A 29 3.592 -17.198 6.625 1.00 0.00 N ATOM 426 CA ARG A 29 3.494 -16.729 5.248 1.00 0.00 C ATOM 427 C ARG A 29 3.513 -15.205 5.190 1.00 0.00 C ATOM 428 O ARG A 29 3.803 -14.617 4.148 1.00 0.00 O ATOM 429 CB ARG A 29 2.216 -17.260 4.596 1.00 0.00 C ATOM 430 CG ARG A 29 2.378 -18.635 3.968 1.00 0.00 C ATOM 431 CD ARG A 29 1.113 -19.069 3.245 1.00 0.00 C ATOM 432 NE ARG A 29 0.087 -19.540 4.171 1.00 0.00 N ATOM 433 CZ ARG A 29 -0.968 -20.255 3.797 1.00 0.00 C ATOM 434 NH1 ARG A 29 -1.136 -20.579 2.523 1.00 0.00 N ATOM 435 NH2 ARG A 29 -1.859 -20.647 4.700 1.00 0.00 N ATOM 0 H ARG A 29 2.803 -17.766 6.934 1.00 0.00 H new ATOM 0 HA ARG A 29 4.357 -17.106 4.700 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.427 -17.303 5.346 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.890 -16.556 3.830 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.212 -18.620 3.267 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.624 -19.363 4.741 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.722 -18.233 2.666 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.354 -19.862 2.537 1.00 0.00 H new ATOM 0 HE ARG A 29 0.186 -19.307 5.159 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.454 -20.279 1.826 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.947 -21.128 2.239 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.733 -20.399 5.681 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.669 -21.196 4.412 1.00 0.00 H new ATOM 449 N TRP A 30 3.202 -14.571 6.315 1.00 0.00 N ATOM 450 CA TRP A 30 3.182 -13.115 6.392 1.00 0.00 C ATOM 451 C TRP A 30 4.437 -12.589 7.081 1.00 0.00 C ATOM 452 O TRP A 30 4.944 -13.202 8.021 1.00 0.00 O ATOM 453 CB TRP A 30 1.936 -12.640 7.142 1.00 0.00 C ATOM 454 CG TRP A 30 1.869 -13.136 8.555 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.457 -12.572 9.650 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.174 -14.297 9.023 1.00 0.00 C ATOM 457 NE1 TRP A 30 2.171 -13.313 10.772 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.384 -14.376 10.414 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.393 -15.276 8.403 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.843 -15.396 11.191 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.143 -16.288 9.177 1.00 0.00 C ATOM 462 CH2 TRP A 30 0.083 -16.341 10.559 1.00 0.00 C ATOM 0 H TRP A 30 2.960 -15.043 7.187 1.00 0.00 H new ATOM 0 HA TRP A 30 3.157 -12.723 5.375 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.916 -11.550 7.146 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.048 -12.973 6.605 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.059 -11.675 9.637 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.492 -13.105 11.717 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.212 -15.243 7.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 1.017 -15.440 12.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.747 -17.051 8.708 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.352 -17.144 11.136 1.00 0.00 H new ATOM 473 N CYS A 31 4.933 -11.451 6.608 1.00 0.00 N ATOM 474 CA CYS A 31 6.129 -10.842 7.179 1.00 0.00 C ATOM 475 C CYS A 31 5.921 -10.515 8.655 1.00 0.00 C ATOM 476 O CYS A 31 4.936 -9.879 9.029 1.00 0.00 O ATOM 477 CB CYS A 31 6.496 -9.572 6.410 1.00 0.00 C ATOM 478 SG CYS A 31 7.652 -9.846 5.029 1.00 0.00 S ATOM 0 H CYS A 31 4.525 -10.931 5.831 1.00 0.00 H new ATOM 0 HA CYS A 31 6.947 -11.558 7.096 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.584 -9.119 6.022 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.938 -8.856 7.103 1.00 0.00 H new ATOM 483 N LYS A 32 6.857 -10.954 9.489 1.00 0.00 N ATOM 484 CA LYS A 32 6.780 -10.708 10.924 1.00 0.00 C ATOM 485 C LYS A 32 8.139 -10.295 11.480 1.00 0.00 C ATOM 486 O LYS A 32 9.181 -10.701 10.963 1.00 0.00 O ATOM 487 CB LYS A 32 6.279 -11.958 11.651 1.00 0.00 C ATOM 488 CG LYS A 32 4.782 -11.952 11.910 1.00 0.00 C ATOM 489 CD LYS A 32 4.456 -11.391 13.284 1.00 0.00 C ATOM 490 CE LYS A 32 3.250 -12.086 13.898 1.00 0.00 C ATOM 491 NZ LYS A 32 3.490 -13.543 14.095 1.00 0.00 N ATOM 0 H LYS A 32 7.679 -11.482 9.196 1.00 0.00 H new ATOM 0 HA LYS A 32 6.076 -9.892 11.089 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.534 -12.838 11.060 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.803 -12.050 12.602 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.282 -11.358 11.145 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.394 -12.967 11.829 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.318 -11.509 13.940 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.260 -10.322 13.204 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.014 -11.624 14.857 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.382 -11.945 13.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.845 -14.086 13.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.474 -13.769 13.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.318 -13.792 15.090 1.00 0.00 H new ATOM 505 N TYR A 33 8.122 -9.487 12.534 1.00 0.00 N ATOM 506 CA TYR A 33 9.353 -9.019 13.158 1.00 0.00 C ATOM 507 C TYR A 33 10.068 -10.160 13.877 1.00 0.00 C ATOM 508 O TYR A 33 9.433 -11.096 14.361 1.00 0.00 O ATOM 509 CB TYR A 33 9.052 -7.889 14.145 1.00 0.00 C ATOM 510 CG TYR A 33 7.895 -8.187 15.071 1.00 0.00 C ATOM 511 CD1 TYR A 33 7.989 -9.184 16.034 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.707 -7.471 14.983 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.934 -9.460 16.882 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.648 -7.739 15.828 1.00 0.00 C ATOM 515 CZ TYR A 33 5.766 -8.734 16.776 1.00 0.00 C ATOM 516 OH TYR A 33 4.712 -9.005 17.618 1.00 0.00 O ATOM 0 H TYR A 33 7.269 -9.143 12.974 1.00 0.00 H new ATOM 0 HA TYR A 33 10.008 -8.642 12.372 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.943 -7.692 14.742 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.835 -6.978 13.587 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.903 -9.753 16.121 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.610 -6.692 14.241 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.023 -10.240 17.624 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.732 -7.172 15.747 1.00 0.00 H new ATOM 0 HH TYR A 33 3.966 -8.404 17.412 1.00 0.00 H new