USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -172:sc= 0.104! (180deg=-0.226!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -1.58 K(o=-1.6,f=-4.6!) USER MOD Single : A 20 ASN : amide:sc= -1.51! C(o=-1.5!,f=-7.5!) USER MOD Single : A 24 SER OG : rot 85:sc= 0.184 USER MOD Single : A 30 SER OG : rot -170:sc= -0.247 USER MOD Single : A 31 THR OG1 : rot -49:sc= 0.0096 USER MOD Single : A 32 ASN : amide:sc= -0.886 K(o=-0.89,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -12.166 -1.617 -4.989 1.00 0.00 N ATOM 37 CA PHE A 4 -12.129 -1.467 -3.504 1.00 0.00 C ATOM 38 C PHE A 4 -10.672 -1.503 -3.028 1.00 0.00 C ATOM 39 O PHE A 4 -9.757 -1.429 -3.827 1.00 0.00 O ATOM 40 CB PHE A 4 -12.914 -2.674 -2.968 1.00 0.00 C ATOM 41 CG PHE A 4 -13.704 -2.265 -1.742 1.00 0.00 C ATOM 42 CD1 PHE A 4 -14.726 -1.309 -1.846 1.00 0.00 C ATOM 43 CD2 PHE A 4 -13.418 -2.846 -0.497 1.00 0.00 C ATOM 44 CE1 PHE A 4 -15.455 -0.935 -0.708 1.00 0.00 C ATOM 45 CE2 PHE A 4 -14.146 -2.471 0.637 1.00 0.00 C ATOM 46 CZ PHE A 4 -15.168 -1.516 0.531 1.00 0.00 C ATOM 0 HA PHE A 4 -12.558 -0.527 -3.157 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.587 -3.053 -3.737 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.229 -3.484 -2.718 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.951 -0.861 -2.803 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.634 -3.584 -0.414 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -16.239 -0.197 -0.789 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.921 -2.917 1.595 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.733 -1.230 1.406 1.00 0.00 H new ATOM 56 N CYS A 5 -10.442 -1.613 -1.743 1.00 0.00 N ATOM 57 CA CYS A 5 -9.035 -1.659 -1.240 1.00 0.00 C ATOM 58 C CYS A 5 -8.891 -2.679 -0.104 1.00 0.00 C ATOM 59 O CYS A 5 -9.853 -3.052 0.540 1.00 0.00 O ATOM 60 CB CYS A 5 -8.728 -0.244 -0.745 1.00 0.00 C ATOM 61 SG CYS A 5 -9.850 0.203 0.608 1.00 0.00 S ATOM 0 H CYS A 5 -11.163 -1.673 -1.024 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.341 -1.971 -2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.694 -0.186 -0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.833 0.467 -1.565 1.00 0.00 H new ATOM 66 N LYS A 6 -7.694 -3.137 0.136 1.00 0.00 N ATOM 67 CA LYS A 6 -7.453 -4.136 1.212 1.00 0.00 C ATOM 68 C LYS A 6 -7.268 -3.418 2.556 1.00 0.00 C ATOM 69 O LYS A 6 -7.110 -2.211 2.607 1.00 0.00 O ATOM 70 CB LYS A 6 -6.159 -4.841 0.788 1.00 0.00 C ATOM 71 CG LYS A 6 -6.166 -6.295 1.258 1.00 0.00 C ATOM 72 CD LYS A 6 -6.714 -7.194 0.143 1.00 0.00 C ATOM 73 CE LYS A 6 -5.548 -7.812 -0.647 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.301 -9.144 -0.019 1.00 0.00 N ATOM 0 H LYS A 6 -6.859 -2.856 -0.378 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.279 -4.835 1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.055 -4.803 -0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.299 -4.320 1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.156 -6.606 1.526 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.779 -6.395 2.154 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.334 -7.982 0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.351 -6.614 -0.525 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.801 -7.917 -1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.660 -7.182 -0.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.517 -9.619 -0.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.054 -9.015 0.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.159 -9.727 -0.092 1.00 0.00 H new ATOM 88 N ALA A 7 -7.281 -4.150 3.638 1.00 0.00 N ATOM 89 CA ALA A 7 -7.106 -3.515 4.983 1.00 0.00 C ATOM 90 C ALA A 7 -5.674 -3.707 5.495 1.00 0.00 C ATOM 91 O ALA A 7 -4.859 -4.352 4.867 1.00 0.00 O ATOM 92 CB ALA A 7 -8.107 -4.234 5.895 1.00 0.00 C ATOM 0 H ALA A 7 -7.405 -5.162 3.651 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.280 -2.439 4.951 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.040 -3.824 6.903 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.117 -4.091 5.511 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.876 -5.299 5.920 1.00 0.00 H new ATOM 98 N ASP A 8 -5.370 -3.148 6.641 1.00 0.00 N ATOM 99 CA ASP A 8 -3.994 -3.281 7.225 1.00 0.00 C ATOM 100 C ASP A 8 -3.650 -4.757 7.471 1.00 0.00 C ATOM 101 O ASP A 8 -4.474 -5.636 7.286 1.00 0.00 O ATOM 102 CB ASP A 8 -4.048 -2.525 8.555 1.00 0.00 C ATOM 103 CG ASP A 8 -4.139 -1.021 8.291 1.00 0.00 C ATOM 104 OD1 ASP A 8 -5.247 -0.535 8.135 1.00 0.00 O ATOM 105 OD2 ASP A 8 -3.100 -0.385 8.251 1.00 0.00 O ATOM 0 H ASP A 8 -6.021 -2.600 7.203 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.231 -2.884 6.555 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.909 -2.854 9.137 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.160 -2.747 9.147 1.00 0.00 H new ATOM 110 N GLU A 9 -2.431 -5.022 7.887 1.00 0.00 N ATOM 111 CA GLU A 9 -1.967 -6.423 8.167 1.00 0.00 C ATOM 112 C GLU A 9 -1.794 -7.231 6.868 1.00 0.00 C ATOM 113 O GLU A 9 -0.748 -7.781 6.620 1.00 0.00 O ATOM 114 CB GLU A 9 -3.037 -7.048 9.077 1.00 0.00 C ATOM 115 CG GLU A 9 -2.566 -8.417 9.587 1.00 0.00 C ATOM 116 CD GLU A 9 -3.781 -9.230 10.030 1.00 0.00 C ATOM 117 OE1 GLU A 9 -4.755 -9.261 9.295 1.00 0.00 O ATOM 118 OE2 GLU A 9 -3.726 -9.806 11.100 1.00 0.00 O ATOM 0 H GLU A 9 -1.721 -4.308 8.048 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.989 -6.424 8.647 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.238 -6.387 9.920 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.972 -7.158 8.528 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.026 -8.946 8.801 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.874 -8.290 10.420 1.00 0.00 H new ATOM 125 N LYS A 10 -2.797 -7.303 6.041 1.00 0.00 N ATOM 126 CA LYS A 10 -2.668 -8.096 4.756 1.00 0.00 C ATOM 127 C LYS A 10 -1.925 -7.284 3.687 1.00 0.00 C ATOM 128 O LYS A 10 -2.472 -6.365 3.116 1.00 0.00 O ATOM 129 CB LYS A 10 -4.098 -8.442 4.283 1.00 0.00 C ATOM 130 CG LYS A 10 -5.060 -7.251 4.455 1.00 0.00 C ATOM 131 CD LYS A 10 -6.277 -7.660 5.306 1.00 0.00 C ATOM 132 CE LYS A 10 -5.832 -8.477 6.531 1.00 0.00 C ATOM 133 NZ LYS A 10 -6.025 -7.583 7.710 1.00 0.00 N ATOM 0 H LYS A 10 -3.702 -6.855 6.185 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.091 -9.005 4.926 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.072 -8.740 3.235 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.471 -9.296 4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.539 -6.420 4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.393 -6.901 3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.815 -6.770 5.632 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.969 -8.247 4.702 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.424 -9.387 6.630 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.790 -8.783 6.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.615 -8.029 8.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.554 -6.672 7.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.041 -7.423 7.862 1.00 0.00 H new ATOM 162 N CYS A 12 0.367 -6.643 0.049 1.00 0.00 N ATOM 163 CA CYS A 12 -0.028 -6.884 -1.372 1.00 0.00 C ATOM 164 C CYS A 12 1.207 -6.950 -2.271 1.00 0.00 C ATOM 165 O CYS A 12 2.330 -6.858 -1.813 1.00 0.00 O ATOM 166 CB CYS A 12 -0.916 -5.695 -1.744 1.00 0.00 C ATOM 167 SG CYS A 12 0.096 -4.201 -1.916 1.00 0.00 S ATOM 0 HA CYS A 12 -0.549 -7.833 -1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.440 -5.899 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.676 -5.544 -0.978 1.00 0.00 H new ATOM 172 N GLU A 13 0.997 -7.115 -3.551 1.00 0.00 N ATOM 173 CA GLU A 13 2.149 -7.195 -4.504 1.00 0.00 C ATOM 174 C GLU A 13 2.602 -5.785 -4.903 1.00 0.00 C ATOM 175 O GLU A 13 3.780 -5.513 -5.028 1.00 0.00 O ATOM 176 CB GLU A 13 1.610 -7.945 -5.733 1.00 0.00 C ATOM 177 CG GLU A 13 2.546 -9.102 -6.114 1.00 0.00 C ATOM 178 CD GLU A 13 2.259 -9.528 -7.552 1.00 0.00 C ATOM 179 OE1 GLU A 13 1.331 -10.291 -7.747 1.00 0.00 O ATOM 180 OE2 GLU A 13 2.968 -9.082 -8.436 1.00 0.00 O ATOM 0 H GLU A 13 0.076 -7.198 -3.981 1.00 0.00 H new ATOM 0 HA GLU A 13 3.008 -7.700 -4.063 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.613 -8.331 -5.522 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.514 -7.257 -6.573 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.586 -8.792 -6.015 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.398 -9.943 -5.437 1.00 0.00 H new ATOM 187 N TYR A 14 1.668 -4.897 -5.113 1.00 0.00 N ATOM 188 CA TYR A 14 2.017 -3.507 -5.522 1.00 0.00 C ATOM 189 C TYR A 14 1.899 -2.577 -4.303 1.00 0.00 C ATOM 190 O TYR A 14 2.260 -2.950 -3.205 1.00 0.00 O ATOM 191 CB TYR A 14 0.986 -3.153 -6.612 1.00 0.00 C ATOM 192 CG TYR A 14 0.752 -4.350 -7.517 1.00 0.00 C ATOM 193 CD1 TYR A 14 1.843 -4.998 -8.121 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.549 -4.834 -7.729 1.00 0.00 C ATOM 195 CE1 TYR A 14 1.628 -6.113 -8.936 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.755 -5.953 -8.541 1.00 0.00 C ATOM 197 CZ TYR A 14 0.327 -6.590 -9.140 1.00 0.00 C ATOM 198 OH TYR A 14 0.116 -7.701 -9.927 1.00 0.00 O ATOM 0 H TYR A 14 0.669 -5.078 -5.018 1.00 0.00 H new ATOM 0 HA TYR A 14 3.036 -3.405 -5.896 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.047 -2.847 -6.150 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.342 -2.307 -7.200 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.847 -4.635 -7.956 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.391 -4.342 -7.265 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.465 -6.606 -9.408 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.756 -6.324 -8.704 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.843 -7.899 -9.964 1.00 0.00 H new ATOM 208 N HIS A 15 1.395 -1.379 -4.473 1.00 0.00 N ATOM 209 CA HIS A 15 1.261 -0.464 -3.295 1.00 0.00 C ATOM 210 C HIS A 15 -0.133 0.187 -3.248 1.00 0.00 C ATOM 211 O HIS A 15 -0.374 1.069 -2.451 1.00 0.00 O ATOM 212 CB HIS A 15 2.353 0.600 -3.481 1.00 0.00 C ATOM 213 CG HIS A 15 3.292 0.576 -2.307 1.00 0.00 C ATOM 214 ND1 HIS A 15 4.230 1.578 -2.085 1.00 0.00 N ATOM 215 CD2 HIS A 15 3.449 -0.320 -1.274 1.00 0.00 C ATOM 216 CE1 HIS A 15 4.895 1.265 -0.956 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.457 0.118 -0.425 1.00 0.00 N ATOM 0 H HIS A 15 1.074 -0.998 -5.363 1.00 0.00 H new ATOM 0 HA HIS A 15 1.374 -1.005 -2.355 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.904 0.412 -4.403 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.900 1.587 -3.576 1.00 0.00 H new ATOM 0 HD1 HIS A 15 4.386 2.399 -2.670 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.876 -1.226 -1.144 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.685 1.867 -0.532 1.00 0.00 H new ATOM 225 N ALA A 16 -1.063 -0.230 -4.086 1.00 0.00 N ATOM 226 CA ALA A 16 -2.424 0.394 -4.051 1.00 0.00 C ATOM 227 C ALA A 16 -3.505 -0.632 -3.687 1.00 0.00 C ATOM 228 O ALA A 16 -4.685 -0.325 -3.692 1.00 0.00 O ATOM 229 CB ALA A 16 -2.648 0.911 -5.463 1.00 0.00 C ATOM 0 H ALA A 16 -0.937 -0.965 -4.782 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.484 1.179 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.627 1.386 -5.526 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.875 1.639 -5.711 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.602 0.080 -6.166 1.00 0.00 H new ATOM 235 N ASP A 17 -3.115 -1.842 -3.362 1.00 0.00 N ATOM 236 CA ASP A 17 -4.114 -2.890 -2.980 1.00 0.00 C ATOM 237 C ASP A 17 -4.840 -2.444 -1.704 1.00 0.00 C ATOM 238 O ASP A 17 -6.051 -2.499 -1.608 1.00 0.00 O ATOM 239 CB ASP A 17 -3.273 -4.166 -2.728 1.00 0.00 C ATOM 240 CG ASP A 17 -4.174 -5.398 -2.526 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.372 -5.236 -2.395 1.00 0.00 O ATOM 242 OD2 ASP A 17 -3.638 -6.494 -2.497 1.00 0.00 O ATOM 0 H ASP A 17 -2.143 -2.150 -3.345 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.874 -3.062 -3.742 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.604 -4.336 -3.572 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.646 -4.023 -1.848 1.00 0.00 H new ATOM 247 N CYS A 18 -4.099 -1.981 -0.733 1.00 0.00 N ATOM 248 CA CYS A 18 -4.717 -1.513 0.548 1.00 0.00 C ATOM 249 C CYS A 18 -5.278 -0.101 0.392 1.00 0.00 C ATOM 250 O CYS A 18 -4.990 0.588 -0.566 1.00 0.00 O ATOM 251 CB CYS A 18 -3.559 -1.481 1.554 1.00 0.00 C ATOM 252 SG CYS A 18 -3.421 -3.070 2.403 1.00 0.00 S ATOM 0 H CYS A 18 -3.083 -1.905 -0.770 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.537 -2.161 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.626 -1.255 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.722 -0.686 2.281 1.00 0.00 H new ATOM 257 N CYS A 19 -6.032 0.362 1.354 1.00 0.00 N ATOM 258 CA CYS A 19 -6.556 1.763 1.271 1.00 0.00 C ATOM 259 C CYS A 19 -5.483 2.736 1.799 1.00 0.00 C ATOM 260 O CYS A 19 -5.782 3.807 2.283 1.00 0.00 O ATOM 261 CB CYS A 19 -7.796 1.795 2.165 1.00 0.00 C ATOM 262 SG CYS A 19 -9.267 2.063 1.145 1.00 0.00 S ATOM 0 H CYS A 19 -6.307 -0.160 2.186 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.800 2.057 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.886 0.857 2.714 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.704 2.590 2.905 1.00 0.00 H new ATOM 267 N ASN A 20 -4.234 2.346 1.714 1.00 0.00 N ATOM 268 CA ASN A 20 -3.108 3.196 2.212 1.00 0.00 C ATOM 269 C ASN A 20 -1.806 2.684 1.575 1.00 0.00 C ATOM 270 O ASN A 20 -1.348 3.212 0.584 1.00 0.00 O ATOM 271 CB ASN A 20 -3.089 3.026 3.743 1.00 0.00 C ATOM 272 CG ASN A 20 -3.775 1.712 4.122 1.00 0.00 C ATOM 273 OD1 ASN A 20 -3.230 0.651 3.908 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.975 1.737 4.625 1.00 0.00 N ATOM 0 H ASN A 20 -3.942 1.455 1.312 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.219 4.249 1.955 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.061 3.030 4.107 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.598 3.864 4.218 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.457 0.864 4.839 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.434 2.630 4.805 1.00 0.00 H new ATOM 281 N CYS A 21 -1.229 1.638 2.124 1.00 0.00 N ATOM 282 CA CYS A 21 0.025 1.058 1.550 1.00 0.00 C ATOM 283 C CYS A 21 0.161 -0.402 1.994 1.00 0.00 C ATOM 284 O CYS A 21 -0.208 -0.754 3.095 1.00 0.00 O ATOM 285 CB CYS A 21 1.165 1.901 2.127 1.00 0.00 C ATOM 286 SG CYS A 21 1.515 3.274 1.002 1.00 0.00 S ATOM 0 H CYS A 21 -1.579 1.159 2.954 1.00 0.00 H new ATOM 0 HA CYS A 21 0.030 1.073 0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.890 2.282 3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.056 1.288 2.260 1.00 0.00 H new ATOM 291 N CYS A 22 0.678 -1.267 1.160 1.00 0.00 N ATOM 292 CA CYS A 22 0.811 -2.697 1.580 1.00 0.00 C ATOM 293 C CYS A 22 2.118 -3.296 1.065 1.00 0.00 C ATOM 294 O CYS A 22 2.178 -3.819 -0.027 1.00 0.00 O ATOM 295 CB CYS A 22 -0.398 -3.434 0.981 1.00 0.00 C ATOM 296 SG CYS A 22 -0.748 -2.831 -0.692 1.00 0.00 S ATOM 0 H CYS A 22 1.010 -1.052 0.220 1.00 0.00 H new ATOM 0 HA CYS A 22 0.832 -2.788 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.200 -4.506 0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.271 -3.287 1.616 1.00 0.00 H new ATOM 301 N LEU A 23 3.160 -3.248 1.851 1.00 0.00 N ATOM 302 CA LEU A 23 4.463 -3.826 1.399 1.00 0.00 C ATOM 303 C LEU A 23 4.425 -5.347 1.541 1.00 0.00 C ATOM 304 O LEU A 23 3.624 -5.880 2.277 1.00 0.00 O ATOM 305 CB LEU A 23 5.522 -3.222 2.332 1.00 0.00 C ATOM 306 CG LEU A 23 5.887 -1.814 1.861 1.00 0.00 C ATOM 307 CD1 LEU A 23 6.393 -0.992 3.044 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.981 -1.900 0.799 1.00 0.00 C ATOM 0 H LEU A 23 3.168 -2.835 2.784 1.00 0.00 H new ATOM 0 HA LEU A 23 4.678 -3.602 0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.142 -3.186 3.353 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.411 -3.853 2.344 1.00 0.00 H new ATOM 0 HG LEU A 23 5.004 -1.335 1.438 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.652 0.011 2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.613 -0.929 3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.275 -1.471 3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.242 -0.896 0.463 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.863 -2.381 1.223 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.621 -2.484 -0.048 1.00 0.00 H new ATOM 320 N SER A 24 5.289 -6.042 0.844 1.00 0.00 N ATOM 321 CA SER A 24 5.317 -7.535 0.924 1.00 0.00 C ATOM 322 C SER A 24 5.276 -8.002 2.384 1.00 0.00 C ATOM 323 O SER A 24 4.727 -9.040 2.696 1.00 0.00 O ATOM 324 CB SER A 24 6.641 -7.954 0.263 1.00 0.00 C ATOM 325 OG SER A 24 7.219 -6.848 -0.429 1.00 0.00 O ATOM 0 H SER A 24 5.983 -5.635 0.217 1.00 0.00 H new ATOM 0 HA SER A 24 4.455 -7.981 0.428 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.334 -8.320 1.020 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.465 -8.775 -0.432 1.00 0.00 H new ATOM 0 HG SER A 24 7.745 -6.308 0.198 1.00 0.00 H new ATOM 331 N GLY A 25 5.856 -7.252 3.281 1.00 0.00 N ATOM 332 CA GLY A 25 5.843 -7.665 4.713 1.00 0.00 C ATOM 333 C GLY A 25 4.413 -7.622 5.259 1.00 0.00 C ATOM 334 O GLY A 25 3.938 -8.586 5.814 1.00 0.00 O ATOM 0 H GLY A 25 6.337 -6.374 3.085 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.249 -8.672 4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.484 -7.004 5.296 1.00 0.00 H new ATOM 338 N ILE A 26 3.727 -6.512 5.109 1.00 0.00 N ATOM 339 CA ILE A 26 2.324 -6.400 5.633 1.00 0.00 C ATOM 340 C ILE A 26 1.682 -5.073 5.180 1.00 0.00 C ATOM 341 O ILE A 26 2.363 -4.140 4.773 1.00 0.00 O ATOM 342 CB ILE A 26 2.481 -6.445 7.173 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.973 -7.782 7.708 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.686 -5.317 7.847 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.710 -8.124 9.005 1.00 0.00 C ATOM 0 H ILE A 26 4.079 -5.675 4.644 1.00 0.00 H new ATOM 0 HA ILE A 26 1.674 -7.194 5.264 1.00 0.00 H new ATOM 0 HB ILE A 26 3.540 -6.320 7.401 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.900 -7.729 7.890 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.133 -8.567 6.968 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.816 -5.375 8.928 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.048 -4.353 7.489 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.629 -5.421 7.603 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.348 -9.078 9.388 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.780 -8.194 8.808 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.527 -7.344 9.744 1.00 0.00 H new ATOM 357 N CYS A 27 0.377 -4.971 5.263 1.00 0.00 N ATOM 358 CA CYS A 27 -0.296 -3.690 4.872 1.00 0.00 C ATOM 359 C CYS A 27 -0.040 -2.642 5.960 1.00 0.00 C ATOM 360 O CYS A 27 -0.006 -2.961 7.139 1.00 0.00 O ATOM 361 CB CYS A 27 -1.786 -4.008 4.786 1.00 0.00 C ATOM 362 SG CYS A 27 -2.680 -2.548 4.208 1.00 0.00 S ATOM 0 H CYS A 27 -0.247 -5.712 5.582 1.00 0.00 H new ATOM 0 HA CYS A 27 0.077 -3.298 3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.952 -4.843 4.105 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.161 -4.314 5.763 1.00 0.00 H new ATOM 367 N ALA A 28 0.152 -1.405 5.588 1.00 0.00 N ATOM 368 CA ALA A 28 0.422 -0.350 6.608 1.00 0.00 C ATOM 369 C ALA A 28 -0.392 0.918 6.321 1.00 0.00 C ATOM 370 O ALA A 28 -0.708 1.218 5.180 1.00 0.00 O ATOM 371 CB ALA A 28 1.923 -0.062 6.499 1.00 0.00 C ATOM 0 H ALA A 28 0.134 -1.079 4.622 1.00 0.00 H new ATOM 0 HA ALA A 28 0.137 -0.677 7.608 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.199 0.707 7.221 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.484 -0.973 6.707 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.155 0.285 5.492 1.00 0.00 H new ATOM 392 N SER A 30 -1.294 4.843 5.814 1.00 0.00 N ATOM 393 CA SER A 30 -0.556 5.933 5.097 1.00 0.00 C ATOM 394 C SER A 30 -0.122 7.042 6.070 1.00 0.00 C ATOM 395 O SER A 30 -0.462 8.197 5.900 1.00 0.00 O ATOM 396 CB SER A 30 -1.554 6.476 4.071 1.00 0.00 C ATOM 397 OG SER A 30 -1.509 5.679 2.901 1.00 0.00 O ATOM 0 HA SER A 30 0.357 5.564 4.630 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.561 6.471 4.489 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.315 7.511 3.828 1.00 0.00 H new ATOM 0 HG SER A 30 -2.025 6.113 2.190 1.00 0.00 H new ATOM 403 N THR A 31 0.641 6.702 7.082 1.00 0.00 N ATOM 404 CA THR A 31 1.107 7.741 8.048 1.00 0.00 C ATOM 405 C THR A 31 2.640 7.840 8.034 1.00 0.00 C ATOM 406 O THR A 31 3.248 8.374 8.938 1.00 0.00 O ATOM 407 CB THR A 31 0.592 7.281 9.411 1.00 0.00 C ATOM 408 OG1 THR A 31 0.529 8.398 10.284 1.00 0.00 O ATOM 409 CG2 THR A 31 1.522 6.211 9.999 1.00 0.00 C ATOM 0 H THR A 31 0.959 5.753 7.278 1.00 0.00 H new ATOM 0 HA THR A 31 0.735 8.734 7.797 1.00 0.00 H new ATOM 0 HB THR A 31 -0.402 6.849 9.294 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.375 8.892 10.245 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.142 5.893 10.970 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.562 5.354 9.326 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.523 6.625 10.119 1.00 0.00 H new ATOM 417 N ASN A 32 3.273 7.331 7.009 1.00 0.00 N ATOM 418 CA ASN A 32 4.763 7.404 6.932 1.00 0.00 C ATOM 419 C ASN A 32 5.172 8.586 6.055 1.00 0.00 C ATOM 420 O ASN A 32 4.413 9.034 5.219 1.00 0.00 O ATOM 421 CB ASN A 32 5.228 6.094 6.291 1.00 0.00 C ATOM 422 CG ASN A 32 4.617 4.891 7.010 1.00 0.00 C ATOM 423 OD1 ASN A 32 4.429 3.858 6.403 1.00 0.00 O ATOM 424 ND2 ASN A 32 4.295 4.968 8.277 1.00 0.00 N ATOM 0 H ASN A 32 2.822 6.867 6.221 1.00 0.00 H new ATOM 0 HA ASN A 32 5.209 7.541 7.917 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.943 6.078 5.239 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.316 6.032 6.328 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.888 4.161 8.750 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.451 5.835 8.791 1.00 0.00 H new ATOM 431 N TRP A 33 6.363 9.083 6.241 1.00 0.00 N ATOM 432 CA TRP A 33 6.838 10.244 5.423 1.00 0.00 C ATOM 433 C TRP A 33 8.289 10.000 4.985 1.00 0.00 C ATOM 434 O TRP A 33 8.525 9.621 3.853 1.00 0.00 O ATOM 435 CB TRP A 33 6.703 11.521 6.299 1.00 0.00 C ATOM 436 CG TRP A 33 6.917 11.240 7.764 1.00 0.00 C ATOM 437 CD1 TRP A 33 6.164 10.412 8.537 1.00 0.00 C ATOM 438 CD2 TRP A 33 7.924 11.803 8.655 1.00 0.00 C ATOM 439 NE1 TRP A 33 6.670 10.417 9.828 1.00 0.00 N ATOM 440 CE2 TRP A 33 7.748 11.265 9.950 1.00 0.00 C ATOM 441 CE3 TRP A 33 8.971 12.721 8.467 1.00 0.00 C ATOM 442 CZ2 TRP A 33 8.584 11.620 11.019 1.00 0.00 C ATOM 443 CZ3 TRP A 33 9.810 13.083 9.538 1.00 0.00 C ATOM 444 CH2 TRP A 33 9.615 12.536 10.811 1.00 0.00 C ATOM 0 H TRP A 33 7.034 8.736 6.927 1.00 0.00 H new ATOM 0 HA TRP A 33 6.244 10.368 4.518 1.00 0.00 H new ATOM 0 HB2 TRP A 33 7.426 12.265 5.965 1.00 0.00 H new ATOM 0 HB3 TRP A 33 5.713 11.953 6.156 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.310 9.843 8.200 1.00 0.00 H new ATOM 0 HE1 TRP A 33 6.290 9.860 10.594 1.00 0.00 H new ATOM 0 HE3 TRP A 33 9.134 13.153 7.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 8.430 11.187 11.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 10.611 13.789 9.376 1.00 0.00 H new ATOM 0 HH2 TRP A 33 10.260 12.822 11.629 1.00 0.00 H new ATOM 455 N ILE A 34 9.253 10.184 5.856 1.00 0.00 N ATOM 456 CA ILE A 34 10.675 9.923 5.447 1.00 0.00 C ATOM 457 C ILE A 34 11.010 8.432 5.609 1.00 0.00 C ATOM 458 O ILE A 34 12.017 7.959 5.126 1.00 0.00 O ATOM 459 CB ILE A 34 11.550 10.782 6.372 1.00 0.00 C ATOM 460 CG1 ILE A 34 11.342 10.377 7.836 1.00 0.00 C ATOM 461 CG2 ILE A 34 11.187 12.264 6.203 1.00 0.00 C ATOM 462 CD1 ILE A 34 12.460 10.971 8.693 1.00 0.00 C ATOM 0 H ILE A 34 9.123 10.498 6.818 1.00 0.00 H new ATOM 0 HA ILE A 34 10.845 10.176 4.401 1.00 0.00 H new ATOM 0 HB ILE A 34 12.594 10.625 6.103 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.373 10.730 8.188 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.338 9.291 7.927 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.811 12.869 6.861 1.00 0.00 H new ATOM 0 HG22 ILE A 34 11.354 12.564 5.168 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.138 12.413 6.459 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.312 10.683 9.734 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.423 10.596 8.346 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.443 12.058 8.611 1.00 0.00 H new ATOM 474 N LEU A 35 10.167 7.692 6.285 1.00 0.00 N ATOM 475 CA LEU A 35 10.423 6.235 6.480 1.00 0.00 C ATOM 476 C LEU A 35 10.042 5.463 5.212 1.00 0.00 C ATOM 477 O LEU A 35 9.298 5.955 4.378 1.00 0.00 O ATOM 478 CB LEU A 35 9.528 5.818 7.654 1.00 0.00 C ATOM 479 CG LEU A 35 10.309 5.914 8.969 1.00 0.00 C ATOM 480 CD1 LEU A 35 10.126 7.307 9.572 1.00 0.00 C ATOM 481 CD2 LEU A 35 9.777 4.863 9.950 1.00 0.00 C ATOM 0 H LEU A 35 9.308 8.038 6.712 1.00 0.00 H new ATOM 0 HA LEU A 35 11.473 6.025 6.682 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.648 6.460 7.697 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.172 4.798 7.506 1.00 0.00 H new ATOM 0 HG LEU A 35 11.367 5.737 8.778 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.682 7.374 10.507 1.00 0.00 H new ATOM 0 HD12 LEU A 35 10.498 8.057 8.874 1.00 0.00 H new ATOM 0 HD13 LEU A 35 9.068 7.484 9.765 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.330 4.927 10.887 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.719 5.045 10.139 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.903 3.869 9.522 1.00 0.00 H new ATOM 493 N PRO A 36 10.574 4.261 5.087 1.00 0.00 N ATOM 494 CA PRO A 36 10.274 3.422 3.896 1.00 0.00 C ATOM 495 C PRO A 36 8.827 2.903 3.957 1.00 0.00 C ATOM 496 O PRO A 36 8.584 1.732 4.183 1.00 0.00 O ATOM 497 CB PRO A 36 11.287 2.279 4.004 1.00 0.00 C ATOM 498 CG PRO A 36 11.633 2.197 5.456 1.00 0.00 C ATOM 499 CD PRO A 36 11.475 3.583 6.027 1.00 0.00 C ATOM 0 HA PRO A 36 10.354 3.961 2.952 1.00 0.00 H new ATOM 0 HB2 PRO A 36 10.862 1.341 3.647 1.00 0.00 H new ATOM 0 HB3 PRO A 36 12.172 2.478 3.399 1.00 0.00 H new ATOM 0 HG2 PRO A 36 10.979 1.492 5.969 1.00 0.00 H new ATOM 0 HG3 PRO A 36 12.654 1.839 5.589 1.00 0.00 H new ATOM 0 HD2 PRO A 36 11.053 3.554 7.032 1.00 0.00 H new ATOM 0 HD3 PRO A 36 12.434 4.096 6.099 1.00 0.00 H new ATOM 507 N GLY A 37 7.863 3.771 3.777 1.00 0.00 N ATOM 508 CA GLY A 37 6.436 3.336 3.835 1.00 0.00 C ATOM 509 C GLY A 37 5.805 3.426 2.442 1.00 0.00 C ATOM 510 O GLY A 37 5.582 2.425 1.792 1.00 0.00 O ATOM 0 H GLY A 37 8.004 4.764 3.592 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.374 2.313 4.206 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.884 3.963 4.535 1.00 0.00 H new ATOM 514 N CYS A 38 5.516 4.624 1.983 1.00 0.00 N ATOM 515 CA CYS A 38 4.887 4.781 0.629 1.00 0.00 C ATOM 516 C CYS A 38 5.769 5.621 -0.313 1.00 0.00 C ATOM 517 O CYS A 38 5.283 6.201 -1.259 1.00 0.00 O ATOM 518 CB CYS A 38 3.559 5.492 0.877 1.00 0.00 C ATOM 519 SG CYS A 38 2.597 4.568 2.104 1.00 0.00 S ATOM 0 H CYS A 38 5.688 5.495 2.485 1.00 0.00 H new ATOM 0 HA CYS A 38 4.757 3.813 0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.739 6.507 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.998 5.573 -0.054 1.00 0.00 H new