USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 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 Set 1.1: A 20 ASN : amide:sc= 0.161 K(o=1.4,f=-2.3!) USER MOD Set 1.2: A 30 SER OG : rot -113:sc= 1.27 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.8 X(o=-1.8,f=-1.6) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -1.96! C(o=-2!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -12.772 1.403 -2.200 1.00 0.00 N ATOM 37 CA PHE A 4 -12.540 -0.070 -2.073 1.00 0.00 C ATOM 38 C PHE A 4 -11.031 -0.362 -2.014 1.00 0.00 C ATOM 39 O PHE A 4 -10.251 0.216 -2.748 1.00 0.00 O ATOM 40 CB PHE A 4 -13.189 -0.703 -3.319 1.00 0.00 C ATOM 41 CG PHE A 4 -12.318 -0.516 -4.540 1.00 0.00 C ATOM 42 CD1 PHE A 4 -12.431 0.646 -5.310 1.00 0.00 C ATOM 43 CD2 PHE A 4 -11.412 -1.517 -4.907 1.00 0.00 C ATOM 44 CE1 PHE A 4 -11.637 0.806 -6.450 1.00 0.00 C ATOM 45 CE2 PHE A 4 -10.617 -1.356 -6.043 1.00 0.00 C ATOM 46 CZ PHE A 4 -10.730 -0.194 -6.817 1.00 0.00 C ATOM 0 HA PHE A 4 -12.972 -0.480 -1.160 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.355 -1.766 -3.146 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -14.166 -0.252 -3.493 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.130 1.418 -5.025 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -11.328 -2.414 -4.311 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -11.724 1.702 -7.047 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.915 -2.127 -6.325 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.117 -0.070 -7.697 1.00 0.00 H new ATOM 56 N CYS A 5 -10.614 -1.242 -1.138 1.00 0.00 N ATOM 57 CA CYS A 5 -9.155 -1.570 -1.020 1.00 0.00 C ATOM 58 C CYS A 5 -8.934 -2.624 0.077 1.00 0.00 C ATOM 59 O CYS A 5 -9.840 -2.956 0.823 1.00 0.00 O ATOM 60 CB CYS A 5 -8.457 -0.251 -0.649 1.00 0.00 C ATOM 61 SG CYS A 5 -9.467 0.685 0.533 1.00 0.00 S ATOM 0 H CYS A 5 -11.222 -1.751 -0.496 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.758 -1.984 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.478 -0.459 -0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.289 0.345 -1.546 1.00 0.00 H new ATOM 66 N LYS A 6 -7.735 -3.147 0.187 1.00 0.00 N ATOM 67 CA LYS A 6 -7.441 -4.174 1.232 1.00 0.00 C ATOM 68 C LYS A 6 -7.142 -3.473 2.564 1.00 0.00 C ATOM 69 O LYS A 6 -6.974 -2.269 2.610 1.00 0.00 O ATOM 70 CB LYS A 6 -6.208 -4.918 0.703 1.00 0.00 C ATOM 71 CG LYS A 6 -6.237 -6.379 1.164 1.00 0.00 C ATOM 72 CD LYS A 6 -7.471 -7.081 0.570 1.00 0.00 C ATOM 73 CE LYS A 6 -7.047 -8.048 -0.550 1.00 0.00 C ATOM 74 NZ LYS A 6 -8.128 -7.969 -1.578 1.00 0.00 N ATOM 0 H LYS A 6 -6.943 -2.903 -0.408 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.271 -4.856 1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.185 -4.872 -0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.300 -4.433 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.328 -6.889 0.847 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.267 -6.427 2.253 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.998 -7.628 1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.166 -6.339 0.176 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.083 -7.762 -0.971 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.940 -9.064 -0.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.901 -8.604 -2.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.033 -8.255 -1.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.203 -6.993 -1.928 1.00 0.00 H new ATOM 88 N ALA A 7 -7.077 -4.215 3.640 1.00 0.00 N ATOM 89 CA ALA A 7 -6.805 -3.584 4.973 1.00 0.00 C ATOM 90 C ALA A 7 -5.336 -3.743 5.367 1.00 0.00 C ATOM 91 O ALA A 7 -4.557 -4.349 4.656 1.00 0.00 O ATOM 92 CB ALA A 7 -7.705 -4.332 5.955 1.00 0.00 C ATOM 0 H ALA A 7 -7.200 -5.227 3.656 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.006 -2.513 4.961 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.564 -3.928 6.958 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.747 -4.212 5.658 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.447 -5.391 5.951 1.00 0.00 H new ATOM 98 N ASP A 8 -4.963 -3.202 6.498 1.00 0.00 N ATOM 99 CA ASP A 8 -3.543 -3.309 6.969 1.00 0.00 C ATOM 100 C ASP A 8 -3.203 -4.757 7.328 1.00 0.00 C ATOM 101 O ASP A 8 -4.007 -5.651 7.146 1.00 0.00 O ATOM 102 CB ASP A 8 -3.451 -2.406 8.207 1.00 0.00 C ATOM 103 CG ASP A 8 -3.827 -0.970 7.835 1.00 0.00 C ATOM 104 OD1 ASP A 8 -3.448 -0.530 6.761 1.00 0.00 O ATOM 105 OD2 ASP A 8 -4.491 -0.332 8.632 1.00 0.00 O ATOM 0 H ASP A 8 -5.583 -2.686 7.122 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.837 -3.004 6.197 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.117 -2.775 8.987 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.440 -2.433 8.613 1.00 0.00 H new ATOM 110 N GLU A 9 -2.005 -4.990 7.818 1.00 0.00 N ATOM 111 CA GLU A 9 -1.555 -6.379 8.190 1.00 0.00 C ATOM 112 C GLU A 9 -1.376 -7.251 6.938 1.00 0.00 C ATOM 113 O GLU A 9 -0.340 -7.833 6.729 1.00 0.00 O ATOM 114 CB GLU A 9 -2.642 -6.984 9.101 1.00 0.00 C ATOM 115 CG GLU A 9 -3.186 -5.925 10.068 1.00 0.00 C ATOM 116 CD GLU A 9 -3.599 -6.589 11.382 1.00 0.00 C ATOM 117 OE1 GLU A 9 -4.589 -7.300 11.378 1.00 0.00 O ATOM 118 OE2 GLU A 9 -2.917 -6.385 12.372 1.00 0.00 O ATOM 0 H GLU A 9 -1.306 -4.265 7.979 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.593 -6.338 8.701 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.455 -7.381 8.493 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.228 -7.820 9.664 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.426 -5.166 10.256 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.041 -5.417 9.622 1.00 0.00 H new ATOM 125 N LYS A 10 -2.382 -7.333 6.111 1.00 0.00 N ATOM 126 CA LYS A 10 -2.304 -8.167 4.867 1.00 0.00 C ATOM 127 C LYS A 10 -1.609 -7.385 3.737 1.00 0.00 C ATOM 128 O LYS A 10 -2.207 -6.523 3.123 1.00 0.00 O ATOM 129 CB LYS A 10 -3.769 -8.497 4.514 1.00 0.00 C ATOM 130 CG LYS A 10 -4.607 -7.220 4.372 1.00 0.00 C ATOM 131 CD LYS A 10 -5.734 -7.229 5.414 1.00 0.00 C ATOM 132 CE LYS A 10 -6.870 -8.149 4.948 1.00 0.00 C ATOM 133 NZ LYS A 10 -7.696 -8.397 6.165 1.00 0.00 N ATOM 0 H LYS A 10 -3.271 -6.851 6.243 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.717 -9.074 5.009 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.803 -9.063 3.583 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.198 -9.132 5.289 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.977 -6.341 4.510 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.026 -7.157 3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.349 -7.570 6.375 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.112 -6.217 5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.460 -7.679 4.161 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.480 -9.081 4.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.493 -9.020 5.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.111 -8.852 6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.061 -7.493 6.527 1.00 0.00 H new ATOM 162 N CYS A 12 0.568 -6.746 0.056 1.00 0.00 N ATOM 163 CA CYS A 12 0.116 -6.989 -1.352 1.00 0.00 C ATOM 164 C CYS A 12 1.317 -7.096 -2.300 1.00 0.00 C ATOM 165 O CYS A 12 2.456 -7.009 -1.878 1.00 0.00 O ATOM 166 CB CYS A 12 -0.746 -5.771 -1.712 1.00 0.00 C ATOM 167 SG CYS A 12 0.324 -4.367 -2.134 1.00 0.00 S ATOM 0 HA CYS A 12 -0.436 -7.924 -1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.397 -6.010 -2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.391 -5.510 -0.873 1.00 0.00 H new ATOM 172 N GLU A 13 1.063 -7.271 -3.576 1.00 0.00 N ATOM 173 CA GLU A 13 2.178 -7.366 -4.569 1.00 0.00 C ATOM 174 C GLU A 13 2.652 -5.959 -4.930 1.00 0.00 C ATOM 175 O GLU A 13 3.833 -5.664 -4.920 1.00 0.00 O ATOM 176 CB GLU A 13 1.567 -8.051 -5.802 1.00 0.00 C ATOM 177 CG GLU A 13 1.633 -9.572 -5.637 1.00 0.00 C ATOM 178 CD GLU A 13 0.248 -10.117 -5.277 1.00 0.00 C ATOM 179 OE1 GLU A 13 -0.654 -9.980 -6.086 1.00 0.00 O ATOM 180 OE2 GLU A 13 0.116 -10.665 -4.200 1.00 0.00 O ATOM 0 H GLU A 13 0.127 -7.352 -3.973 1.00 0.00 H new ATOM 0 HA GLU A 13 3.034 -7.920 -4.184 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.532 -7.735 -5.929 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.105 -7.750 -6.701 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.986 -10.032 -6.560 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.349 -9.831 -4.858 1.00 0.00 H new ATOM 187 N TYR A 14 1.729 -5.089 -5.247 1.00 0.00 N ATOM 188 CA TYR A 14 2.098 -3.690 -5.613 1.00 0.00 C ATOM 189 C TYR A 14 2.050 -2.807 -4.357 1.00 0.00 C ATOM 190 O TYR A 14 2.634 -3.130 -3.343 1.00 0.00 O ATOM 191 CB TYR A 14 1.039 -3.246 -6.640 1.00 0.00 C ATOM 192 CG TYR A 14 0.780 -4.332 -7.664 1.00 0.00 C ATOM 193 CD1 TYR A 14 1.821 -4.824 -8.460 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.516 -4.835 -7.823 1.00 0.00 C ATOM 195 CE1 TYR A 14 1.564 -5.818 -9.416 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.774 -5.826 -8.779 1.00 0.00 C ATOM 197 CZ TYR A 14 0.265 -6.319 -9.578 1.00 0.00 C ATOM 198 OH TYR A 14 0.008 -7.283 -10.526 1.00 0.00 O ATOM 0 H TYR A 14 0.729 -5.289 -5.268 1.00 0.00 H new ATOM 0 HA TYR A 14 3.104 -3.613 -6.026 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.111 -2.999 -6.125 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.375 -2.340 -7.144 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.822 -4.438 -8.338 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.319 -4.458 -7.207 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.368 -6.198 -10.028 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.776 -6.210 -8.900 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.943 -7.518 -10.504 1.00 0.00 H new ATOM 208 N HIS A 15 1.358 -1.695 -4.408 1.00 0.00 N ATOM 209 CA HIS A 15 1.283 -0.809 -3.203 1.00 0.00 C ATOM 210 C HIS A 15 -0.115 -0.182 -3.034 1.00 0.00 C ATOM 211 O HIS A 15 -0.409 0.385 -1.999 1.00 0.00 O ATOM 212 CB HIS A 15 2.323 0.292 -3.438 1.00 0.00 C ATOM 213 CG HIS A 15 3.169 0.459 -2.210 1.00 0.00 C ATOM 214 ND1 HIS A 15 2.617 0.583 -0.948 1.00 0.00 N ATOM 215 CD2 HIS A 15 4.527 0.534 -2.039 1.00 0.00 C ATOM 216 CE1 HIS A 15 3.635 0.726 -0.076 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.820 0.703 -0.692 1.00 0.00 N ATOM 0 H HIS A 15 0.845 -1.364 -5.225 1.00 0.00 H new ATOM 0 HA HIS A 15 1.474 -1.380 -2.295 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.951 0.036 -4.292 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.825 1.231 -3.678 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.258 0.471 -2.831 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.508 0.845 0.990 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.742 0.791 -0.265 1.00 0.00 H new ATOM 225 N ALA A 16 -0.972 -0.260 -4.029 1.00 0.00 N ATOM 226 CA ALA A 16 -2.328 0.359 -3.897 1.00 0.00 C ATOM 227 C ALA A 16 -3.393 -0.665 -3.475 1.00 0.00 C ATOM 228 O ALA A 16 -4.519 -0.301 -3.199 1.00 0.00 O ATOM 229 CB ALA A 16 -2.647 0.906 -5.288 1.00 0.00 C ATOM 0 H ALA A 16 -0.790 -0.723 -4.920 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.333 1.129 -3.125 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.629 1.378 -5.277 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.894 1.641 -5.571 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.645 0.089 -6.009 1.00 0.00 H new ATOM 235 N ASP A 17 -3.065 -1.937 -3.423 1.00 0.00 N ATOM 236 CA ASP A 17 -4.087 -2.958 -3.013 1.00 0.00 C ATOM 237 C ASP A 17 -4.720 -2.553 -1.678 1.00 0.00 C ATOM 238 O ASP A 17 -5.917 -2.627 -1.490 1.00 0.00 O ATOM 239 CB ASP A 17 -3.306 -4.267 -2.854 1.00 0.00 C ATOM 240 CG ASP A 17 -3.073 -4.909 -4.220 1.00 0.00 C ATOM 241 OD1 ASP A 17 -3.995 -5.518 -4.736 1.00 0.00 O ATOM 242 OD2 ASP A 17 -1.971 -4.786 -4.724 1.00 0.00 O ATOM 0 H ASP A 17 -2.142 -2.310 -3.645 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.893 -3.051 -3.741 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.350 -4.072 -2.367 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.858 -4.953 -2.211 1.00 0.00 H new ATOM 247 N CYS A 18 -3.908 -2.119 -0.755 1.00 0.00 N ATOM 248 CA CYS A 18 -4.425 -1.696 0.581 1.00 0.00 C ATOM 249 C CYS A 18 -4.970 -0.272 0.529 1.00 0.00 C ATOM 250 O CYS A 18 -4.550 0.533 -0.275 1.00 0.00 O ATOM 251 CB CYS A 18 -3.207 -1.719 1.489 1.00 0.00 C ATOM 252 SG CYS A 18 -3.044 -3.333 2.267 1.00 0.00 S ATOM 0 H CYS A 18 -2.898 -2.038 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.233 -2.345 0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.310 -1.493 0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.299 -0.947 2.253 1.00 0.00 H new ATOM 257 N CYS A 19 -5.869 0.065 1.418 1.00 0.00 N ATOM 258 CA CYS A 19 -6.403 1.463 1.444 1.00 0.00 C ATOM 259 C CYS A 19 -5.269 2.470 1.691 1.00 0.00 C ATOM 260 O CYS A 19 -5.465 3.664 1.590 1.00 0.00 O ATOM 261 CB CYS A 19 -7.406 1.498 2.599 1.00 0.00 C ATOM 262 SG CYS A 19 -8.675 0.232 2.336 1.00 0.00 S ATOM 0 H CYS A 19 -6.255 -0.562 2.124 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.867 1.733 0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.894 1.323 3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.868 2.483 2.664 1.00 0.00 H new ATOM 267 N ASN A 20 -4.082 2.002 2.013 1.00 0.00 N ATOM 268 CA ASN A 20 -2.946 2.939 2.263 1.00 0.00 C ATOM 269 C ASN A 20 -1.655 2.388 1.640 1.00 0.00 C ATOM 270 O ASN A 20 -1.255 2.808 0.574 1.00 0.00 O ATOM 271 CB ASN A 20 -2.815 3.031 3.785 1.00 0.00 C ATOM 272 CG ASN A 20 -4.167 3.373 4.395 1.00 0.00 C ATOM 273 OD1 ASN A 20 -4.520 4.526 4.505 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.936 2.412 4.811 1.00 0.00 N ATOM 0 H ASN A 20 -3.856 1.012 2.112 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.121 3.918 1.817 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.453 2.085 4.187 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.082 3.792 4.052 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.840 2.628 5.232 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.636 1.442 4.717 1.00 0.00 H new ATOM 281 N CYS A 21 -1.001 1.449 2.290 1.00 0.00 N ATOM 282 CA CYS A 21 0.266 0.878 1.725 1.00 0.00 C ATOM 283 C CYS A 21 0.350 -0.620 2.044 1.00 0.00 C ATOM 284 O CYS A 21 -0.139 -1.066 3.062 1.00 0.00 O ATOM 285 CB CYS A 21 1.389 1.642 2.433 1.00 0.00 C ATOM 286 SG CYS A 21 1.554 3.289 1.696 1.00 0.00 S ATOM 0 H CYS A 21 -1.290 1.055 3.185 1.00 0.00 H new ATOM 0 HA CYS A 21 0.325 0.979 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.170 1.728 3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.328 1.096 2.344 1.00 0.00 H new ATOM 291 N CYS A 22 0.960 -1.409 1.193 1.00 0.00 N ATOM 292 CA CYS A 22 1.054 -2.874 1.476 1.00 0.00 C ATOM 293 C CYS A 22 2.386 -3.439 0.973 1.00 0.00 C ATOM 294 O CYS A 22 2.457 -4.011 -0.092 1.00 0.00 O ATOM 295 CB CYS A 22 -0.134 -3.511 0.741 1.00 0.00 C ATOM 296 SG CYS A 22 -0.282 -2.853 -0.940 1.00 0.00 S ATOM 0 H CYS A 22 1.394 -1.104 0.321 1.00 0.00 H new ATOM 0 HA CYS A 22 1.019 -3.084 2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.005 -4.593 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.054 -3.319 1.293 1.00 0.00 H new ATOM 301 N LEU A 23 3.435 -3.298 1.743 1.00 0.00 N ATOM 302 CA LEU A 23 4.759 -3.838 1.304 1.00 0.00 C ATOM 303 C LEU A 23 4.823 -5.341 1.565 1.00 0.00 C ATOM 304 O LEU A 23 4.059 -5.865 2.352 1.00 0.00 O ATOM 305 CB LEU A 23 5.798 -3.098 2.153 1.00 0.00 C ATOM 306 CG LEU A 23 6.021 -1.689 1.591 1.00 0.00 C ATOM 307 CD1 LEU A 23 6.503 -0.763 2.710 1.00 0.00 C ATOM 308 CD2 LEU A 23 7.084 -1.745 0.494 1.00 0.00 C ATOM 0 H LEU A 23 3.433 -2.835 2.652 1.00 0.00 H new ATOM 0 HA LEU A 23 4.932 -3.691 0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.459 -3.037 3.187 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.738 -3.651 2.157 1.00 0.00 H new ATOM 0 HG LEU A 23 5.085 -1.310 1.180 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.662 0.239 2.310 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.752 -0.724 3.499 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.439 -1.143 3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.245 -0.745 0.092 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.017 -2.123 0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.749 -2.407 -0.304 1.00 0.00 H new ATOM 320 N SER A 24 5.724 -6.025 0.906 1.00 0.00 N ATOM 321 CA SER A 24 5.858 -7.506 1.094 1.00 0.00 C ATOM 322 C SER A 24 5.822 -7.860 2.581 1.00 0.00 C ATOM 323 O SER A 24 5.184 -8.812 2.985 1.00 0.00 O ATOM 324 CB SER A 24 7.218 -7.877 0.479 1.00 0.00 C ATOM 325 OG SER A 24 7.534 -9.233 0.794 1.00 0.00 O ATOM 0 H SER A 24 6.380 -5.618 0.239 1.00 0.00 H new ATOM 0 HA SER A 24 5.042 -8.051 0.621 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.188 -7.742 -0.602 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.994 -7.214 0.862 1.00 0.00 H new ATOM 0 HG SER A 24 8.400 -9.467 0.400 1.00 0.00 H new ATOM 331 N GLY A 25 6.493 -7.096 3.398 1.00 0.00 N ATOM 332 CA GLY A 25 6.495 -7.378 4.862 1.00 0.00 C ATOM 333 C GLY A 25 5.053 -7.444 5.380 1.00 0.00 C ATOM 334 O GLY A 25 4.657 -8.422 5.983 1.00 0.00 O ATOM 0 H GLY A 25 7.042 -6.285 3.114 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.006 -8.321 5.059 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.046 -6.600 5.391 1.00 0.00 H new ATOM 338 N ILE A 26 4.272 -6.407 5.150 1.00 0.00 N ATOM 339 CA ILE A 26 2.848 -6.390 5.628 1.00 0.00 C ATOM 340 C ILE A 26 2.147 -5.109 5.149 1.00 0.00 C ATOM 341 O ILE A 26 2.781 -4.170 4.693 1.00 0.00 O ATOM 342 CB ILE A 26 2.954 -6.424 7.177 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.502 -7.792 7.698 1.00 0.00 C ATOM 344 CG2 ILE A 26 2.077 -5.342 7.834 1.00 0.00 C ATOM 345 CD1 ILE A 26 3.280 -8.151 8.969 1.00 0.00 C ATOM 0 H ILE A 26 4.564 -5.568 4.649 1.00 0.00 H new ATOM 0 HA ILE A 26 2.263 -7.226 5.244 1.00 0.00 H new ATOM 0 HB ILE A 26 3.996 -6.236 7.435 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.433 -7.775 7.909 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.665 -8.553 6.935 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.179 -5.399 8.918 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.396 -4.358 7.491 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.034 -5.502 7.559 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.953 -9.125 9.333 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.346 -8.187 8.745 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.095 -7.397 9.734 1.00 0.00 H new ATOM 357 N CYS A 27 0.848 -5.054 5.269 1.00 0.00 N ATOM 358 CA CYS A 27 0.116 -3.817 4.861 1.00 0.00 C ATOM 359 C CYS A 27 0.097 -2.813 6.016 1.00 0.00 C ATOM 360 O CYS A 27 -0.011 -3.181 7.173 1.00 0.00 O ATOM 361 CB CYS A 27 -1.289 -4.279 4.528 1.00 0.00 C ATOM 362 SG CYS A 27 -2.298 -2.857 4.074 1.00 0.00 S ATOM 0 H CYS A 27 0.263 -5.807 5.630 1.00 0.00 H new ATOM 0 HA CYS A 27 0.587 -3.318 4.014 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.262 -4.996 3.708 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.728 -4.791 5.385 1.00 0.00 H new ATOM 367 N ALA A 28 0.204 -1.546 5.700 1.00 0.00 N ATOM 368 CA ALA A 28 0.202 -0.484 6.753 1.00 0.00 C ATOM 369 C ALA A 28 -0.670 0.710 6.324 1.00 0.00 C ATOM 370 O ALA A 28 -0.800 0.992 5.137 1.00 0.00 O ATOM 371 CB ALA A 28 1.670 -0.061 6.888 1.00 0.00 C ATOM 0 H ALA A 28 0.294 -1.199 4.745 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.211 -0.843 7.695 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.756 0.719 7.644 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.271 -0.921 7.184 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.028 0.320 5.932 1.00 0.00 H new ATOM 392 N SER A 30 -1.925 4.783 6.094 1.00 0.00 N ATOM 393 CA SER A 30 -1.180 5.966 5.559 1.00 0.00 C ATOM 394 C SER A 30 -0.805 6.941 6.683 1.00 0.00 C ATOM 395 O SER A 30 -0.037 7.863 6.475 1.00 0.00 O ATOM 396 CB SER A 30 -2.151 6.623 4.580 1.00 0.00 C ATOM 397 OG SER A 30 -3.434 6.732 5.191 1.00 0.00 O ATOM 0 HA SER A 30 -0.242 5.676 5.085 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.786 7.610 4.295 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.220 6.032 3.666 1.00 0.00 H new ATOM 0 HG SER A 30 -4.069 6.150 4.724 1.00 0.00 H new ATOM 403 N THR A 31 -1.333 6.748 7.865 1.00 0.00 N ATOM 404 CA THR A 31 -0.997 7.669 8.987 1.00 0.00 C ATOM 405 C THR A 31 0.378 7.299 9.553 1.00 0.00 C ATOM 406 O THR A 31 0.497 6.553 10.512 1.00 0.00 O ATOM 407 CB THR A 31 -2.109 7.468 10.030 1.00 0.00 C ATOM 408 OG1 THR A 31 -3.363 7.868 9.480 1.00 0.00 O ATOM 409 CG2 THR A 31 -1.824 8.323 11.263 1.00 0.00 C ATOM 0 H THR A 31 -1.980 5.995 8.099 1.00 0.00 H new ATOM 0 HA THR A 31 -0.943 8.712 8.677 1.00 0.00 H new ATOM 0 HB THR A 31 -2.142 6.415 10.308 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.069 7.737 10.147 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.615 8.176 11.998 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.868 8.030 11.696 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.786 9.374 10.976 1.00 0.00 H new ATOM 417 N ASN A 32 1.420 7.810 8.951 1.00 0.00 N ATOM 418 CA ASN A 32 2.802 7.501 9.430 1.00 0.00 C ATOM 419 C ASN A 32 3.562 8.804 9.712 1.00 0.00 C ATOM 420 O ASN A 32 3.012 9.882 9.595 1.00 0.00 O ATOM 421 CB ASN A 32 3.455 6.718 8.289 1.00 0.00 C ATOM 422 CG ASN A 32 3.640 5.259 8.715 1.00 0.00 C ATOM 423 OD1 ASN A 32 4.743 4.767 8.747 1.00 0.00 O ATOM 424 ND2 ASN A 32 2.605 4.545 9.056 1.00 0.00 N ATOM 0 H ASN A 32 1.374 8.432 8.144 1.00 0.00 H new ATOM 0 HA ASN A 32 2.805 6.929 10.358 1.00 0.00 H new ATOM 0 HB2 ASN A 32 2.834 6.771 7.395 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.419 7.159 8.035 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.728 3.576 9.348 1.00 0.00 H new ATOM 0 HD22 ASN A 32 1.672 4.955 9.031 1.00 0.00 H new ATOM 431 N TRP A 33 4.813 8.721 10.093 1.00 0.00 N ATOM 432 CA TRP A 33 5.576 9.971 10.394 1.00 0.00 C ATOM 433 C TRP A 33 7.004 9.903 9.834 1.00 0.00 C ATOM 434 O TRP A 33 7.316 10.561 8.863 1.00 0.00 O ATOM 435 CB TRP A 33 5.571 10.145 11.938 1.00 0.00 C ATOM 436 CG TRP A 33 5.576 8.826 12.673 1.00 0.00 C ATOM 437 CD1 TRP A 33 4.616 7.877 12.593 1.00 0.00 C ATOM 438 CD2 TRP A 33 6.562 8.333 13.622 1.00 0.00 C ATOM 439 NE1 TRP A 33 4.970 6.819 13.398 1.00 0.00 N ATOM 440 CE2 TRP A 33 6.158 7.054 14.059 1.00 0.00 C ATOM 441 CE3 TRP A 33 7.771 8.867 14.130 1.00 0.00 C ATOM 442 CZ2 TRP A 33 6.914 6.318 14.970 1.00 0.00 C ATOM 443 CZ3 TRP A 33 8.545 8.130 15.054 1.00 0.00 C ATOM 444 CH2 TRP A 33 8.115 6.851 15.474 1.00 0.00 C ATOM 0 H TRP A 33 5.334 7.852 10.208 1.00 0.00 H new ATOM 0 HA TRP A 33 5.109 10.832 9.915 1.00 0.00 H new ATOM 0 HB2 TRP A 33 6.443 10.726 12.237 1.00 0.00 H new ATOM 0 HB3 TRP A 33 4.691 10.717 12.232 1.00 0.00 H new ATOM 0 HD1 TRP A 33 3.719 7.939 11.995 1.00 0.00 H new ATOM 0 HE1 TRP A 33 4.421 5.965 13.494 1.00 0.00 H new ATOM 0 HE3 TRP A 33 8.103 9.843 13.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 6.579 5.342 15.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 9.465 8.544 15.439 1.00 0.00 H new ATOM 0 HH2 TRP A 33 8.706 6.285 16.179 1.00 0.00 H new ATOM 455 N ILE A 34 7.873 9.127 10.428 1.00 0.00 N ATOM 456 CA ILE A 34 9.278 9.051 9.909 1.00 0.00 C ATOM 457 C ILE A 34 9.524 7.741 9.143 1.00 0.00 C ATOM 458 O ILE A 34 10.645 7.429 8.800 1.00 0.00 O ATOM 459 CB ILE A 34 10.182 9.120 11.154 1.00 0.00 C ATOM 460 CG1 ILE A 34 9.952 7.891 12.052 1.00 0.00 C ATOM 461 CG2 ILE A 34 9.880 10.390 11.951 1.00 0.00 C ATOM 462 CD1 ILE A 34 11.115 6.906 11.885 1.00 0.00 C ATOM 0 H ILE A 34 7.677 8.546 11.243 1.00 0.00 H new ATOM 0 HA ILE A 34 9.481 9.860 9.207 1.00 0.00 H new ATOM 0 HB ILE A 34 11.221 9.134 10.825 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.871 8.200 13.094 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.012 7.407 11.789 1.00 0.00 H new ATOM 0 HG21 ILE A 34 10.524 10.430 12.829 1.00 0.00 H new ATOM 0 HG22 ILE A 34 10.064 11.264 11.326 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.837 10.382 12.266 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.950 6.037 12.522 1.00 0.00 H new ATOM 0 HD12 ILE A 34 11.175 6.587 10.844 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.048 7.393 12.170 1.00 0.00 H new ATOM 474 N LEU A 35 8.495 6.974 8.872 1.00 0.00 N ATOM 475 CA LEU A 35 8.686 5.688 8.134 1.00 0.00 C ATOM 476 C LEU A 35 8.398 5.884 6.634 1.00 0.00 C ATOM 477 O LEU A 35 7.258 6.048 6.240 1.00 0.00 O ATOM 478 CB LEU A 35 7.678 4.723 8.766 1.00 0.00 C ATOM 479 CG LEU A 35 8.283 4.107 10.034 1.00 0.00 C ATOM 480 CD1 LEU A 35 7.365 4.384 11.222 1.00 0.00 C ATOM 481 CD2 LEU A 35 8.422 2.593 9.847 1.00 0.00 C ATOM 0 H LEU A 35 7.531 7.184 9.131 1.00 0.00 H new ATOM 0 HA LEU A 35 9.707 5.313 8.205 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.757 5.252 9.010 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.417 3.938 8.057 1.00 0.00 H new ATOM 0 HG LEU A 35 9.263 4.546 10.219 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.794 3.947 12.123 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.259 5.460 11.356 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.386 3.943 11.036 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.852 2.153 10.747 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.440 2.157 9.664 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.073 2.390 8.997 1.00 0.00 H new ATOM 493 N PRO A 36 9.446 5.867 5.846 1.00 0.00 N ATOM 494 CA PRO A 36 9.300 6.043 4.380 1.00 0.00 C ATOM 495 C PRO A 36 8.896 4.717 3.717 1.00 0.00 C ATOM 496 O PRO A 36 9.060 3.656 4.290 1.00 0.00 O ATOM 497 CB PRO A 36 10.696 6.458 3.931 1.00 0.00 C ATOM 498 CG PRO A 36 11.632 5.905 4.966 1.00 0.00 C ATOM 499 CD PRO A 36 10.850 5.688 6.241 1.00 0.00 C ATOM 0 HA PRO A 36 8.532 6.768 4.112 1.00 0.00 H new ATOM 0 HB2 PRO A 36 10.925 6.060 2.942 1.00 0.00 H new ATOM 0 HB3 PRO A 36 10.781 7.543 3.865 1.00 0.00 H new ATOM 0 HG2 PRO A 36 12.067 4.967 4.622 1.00 0.00 H new ATOM 0 HG3 PRO A 36 12.458 6.595 5.139 1.00 0.00 H new ATOM 0 HD2 PRO A 36 11.024 4.692 6.649 1.00 0.00 H new ATOM 0 HD3 PRO A 36 11.140 6.403 7.011 1.00 0.00 H new ATOM 507 N GLY A 37 8.378 4.764 2.512 1.00 0.00 N ATOM 508 CA GLY A 37 7.975 3.493 1.826 1.00 0.00 C ATOM 509 C GLY A 37 7.040 3.788 0.650 1.00 0.00 C ATOM 510 O GLY A 37 7.195 3.241 -0.426 1.00 0.00 O ATOM 0 H GLY A 37 8.218 5.618 1.978 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.862 2.969 1.470 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.478 2.832 2.536 1.00 0.00 H new ATOM 514 N CYS A 38 6.060 4.629 0.843 1.00 0.00 N ATOM 515 CA CYS A 38 5.111 4.929 -0.274 1.00 0.00 C ATOM 516 C CYS A 38 5.420 6.294 -0.908 1.00 0.00 C ATOM 517 O CYS A 38 5.167 7.328 -0.319 1.00 0.00 O ATOM 518 CB CYS A 38 3.717 4.942 0.367 1.00 0.00 C ATOM 519 SG CYS A 38 3.548 3.552 1.518 1.00 0.00 S ATOM 0 H CYS A 38 5.874 5.119 1.718 1.00 0.00 H new ATOM 0 HA CYS A 38 5.189 4.190 -1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.560 5.883 0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.952 4.879 -0.407 1.00 0.00 H new