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 Set 1.1: A 20 ASN : amide:sc= -2.2 K(o=-2.4,f=-5.7!) USER MOD Set 1.2: A 30 SER OG : rot 180:sc= -0.216 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 1.18 (180deg=1.18) USER MOD Single : A 10 LYS NZ :NH3+ 162:sc= -0.103 (180deg=-0.586) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -3.26! C(o=-3.3!,f=-6.6!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.205 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -2.52 K(o=-2.5,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -13.762 -1.704 -2.407 1.00 0.00 N ATOM 37 CA PHE A 4 -13.261 -1.624 -1.001 1.00 0.00 C ATOM 38 C PHE A 4 -11.782 -2.023 -0.957 1.00 0.00 C ATOM 39 O PHE A 4 -11.428 -3.157 -1.232 1.00 0.00 O ATOM 40 CB PHE A 4 -14.111 -2.621 -0.202 1.00 0.00 C ATOM 41 CG PHE A 4 -15.517 -2.097 -0.044 1.00 0.00 C ATOM 42 CD1 PHE A 4 -15.748 -0.903 0.652 1.00 0.00 C ATOM 43 CD2 PHE A 4 -16.591 -2.804 -0.597 1.00 0.00 C ATOM 44 CE1 PHE A 4 -17.051 -0.418 0.792 1.00 0.00 C ATOM 45 CE2 PHE A 4 -17.893 -2.318 -0.460 1.00 0.00 C ATOM 46 CZ PHE A 4 -18.124 -1.124 0.236 1.00 0.00 C ATOM 0 HA PHE A 4 -13.340 -0.617 -0.592 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -14.129 -3.585 -0.711 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.665 -2.787 0.778 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.920 -0.358 1.080 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -16.413 -3.726 -1.130 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -17.230 0.502 1.329 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -18.721 -2.862 -0.890 1.00 0.00 H new ATOM 0 HZ PHE A 4 -19.131 -0.748 0.343 1.00 0.00 H new ATOM 56 N CYS A 5 -10.918 -1.098 -0.623 1.00 0.00 N ATOM 57 CA CYS A 5 -9.457 -1.411 -0.568 1.00 0.00 C ATOM 58 C CYS A 5 -9.172 -2.442 0.529 1.00 0.00 C ATOM 59 O CYS A 5 -9.957 -2.614 1.446 1.00 0.00 O ATOM 60 CB CYS A 5 -8.766 -0.075 -0.256 1.00 0.00 C ATOM 61 SG CYS A 5 -9.674 0.827 1.034 1.00 0.00 S ATOM 0 H CYS A 5 -11.162 -0.137 -0.385 1.00 0.00 H new ATOM 0 HA CYS A 5 -9.096 -1.841 -1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.742 -0.256 0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.709 0.531 -1.160 1.00 0.00 H new ATOM 66 N LYS A 6 -8.046 -3.121 0.445 1.00 0.00 N ATOM 67 CA LYS A 6 -7.695 -4.136 1.485 1.00 0.00 C ATOM 68 C LYS A 6 -7.330 -3.427 2.792 1.00 0.00 C ATOM 69 O LYS A 6 -7.082 -2.231 2.816 1.00 0.00 O ATOM 70 CB LYS A 6 -6.488 -4.898 0.918 1.00 0.00 C ATOM 71 CG LYS A 6 -6.411 -6.299 1.533 1.00 0.00 C ATOM 72 CD LYS A 6 -6.869 -7.343 0.509 1.00 0.00 C ATOM 73 CE LYS A 6 -5.921 -8.553 0.537 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.142 -8.483 -0.737 1.00 0.00 N ATOM 0 H LYS A 6 -7.359 -3.012 -0.301 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.521 -4.812 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.572 -4.973 -0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.570 -4.349 1.129 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.390 -6.511 1.850 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.038 -6.350 2.423 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.887 -7.662 0.732 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.884 -6.905 -0.489 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.260 -8.513 1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.479 -9.487 0.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.476 -9.281 -0.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.794 -8.531 -1.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.613 -7.588 -0.772 1.00 0.00 H new ATOM 88 N ALA A 7 -7.299 -4.153 3.874 1.00 0.00 N ATOM 89 CA ALA A 7 -6.963 -3.523 5.185 1.00 0.00 C ATOM 90 C ALA A 7 -5.475 -3.650 5.474 1.00 0.00 C ATOM 91 O ALA A 7 -4.727 -4.215 4.699 1.00 0.00 O ATOM 92 CB ALA A 7 -7.783 -4.296 6.222 1.00 0.00 C ATOM 0 H ALA A 7 -7.491 -5.154 3.909 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.193 -2.458 5.197 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.589 -3.890 7.215 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.844 -4.200 5.991 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.500 -5.348 6.199 1.00 0.00 H new ATOM 98 N ASP A 8 -5.039 -3.129 6.585 1.00 0.00 N ATOM 99 CA ASP A 8 -3.592 -3.223 6.937 1.00 0.00 C ATOM 100 C ASP A 8 -3.243 -4.678 7.290 1.00 0.00 C ATOM 101 O ASP A 8 -4.057 -5.569 7.118 1.00 0.00 O ATOM 102 CB ASP A 8 -3.402 -2.282 8.134 1.00 0.00 C ATOM 103 CG ASP A 8 -3.735 -0.844 7.716 1.00 0.00 C ATOM 104 OD1 ASP A 8 -3.236 -0.407 6.690 1.00 0.00 O ATOM 105 OD2 ASP A 8 -4.492 -0.205 8.422 1.00 0.00 O ATOM 0 H ASP A 8 -5.621 -2.641 7.266 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.935 -2.936 6.116 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.046 -2.590 8.958 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.375 -2.338 8.494 1.00 0.00 H new ATOM 110 N GLU A 9 -2.038 -4.924 7.758 1.00 0.00 N ATOM 111 CA GLU A 9 -1.595 -6.326 8.110 1.00 0.00 C ATOM 112 C GLU A 9 -1.456 -7.184 6.847 1.00 0.00 C ATOM 113 O GLU A 9 -0.423 -7.746 6.589 1.00 0.00 O ATOM 114 CB GLU A 9 -2.667 -6.954 9.024 1.00 0.00 C ATOM 115 CG GLU A 9 -3.312 -5.908 9.935 1.00 0.00 C ATOM 116 CD GLU A 9 -3.895 -6.606 11.161 1.00 0.00 C ATOM 117 OE1 GLU A 9 -4.822 -7.385 10.996 1.00 0.00 O ATOM 118 OE2 GLU A 9 -3.401 -6.360 12.244 1.00 0.00 O ATOM 0 H GLU A 9 -1.330 -4.206 7.915 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.628 -6.283 8.610 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.435 -7.428 8.413 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.214 -7.737 9.632 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.573 -5.167 10.240 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.096 -5.374 9.398 1.00 0.00 H new ATOM 125 N LYS A 10 -2.501 -7.291 6.074 1.00 0.00 N ATOM 126 CA LYS A 10 -2.467 -8.125 4.820 1.00 0.00 C ATOM 127 C LYS A 10 -1.801 -7.346 3.673 1.00 0.00 C ATOM 128 O LYS A 10 -2.400 -6.455 3.115 1.00 0.00 O ATOM 129 CB LYS A 10 -3.946 -8.455 4.502 1.00 0.00 C ATOM 130 CG LYS A 10 -4.837 -7.210 4.613 1.00 0.00 C ATOM 131 CD LYS A 10 -5.758 -7.345 5.838 1.00 0.00 C ATOM 132 CE LYS A 10 -7.072 -8.030 5.433 1.00 0.00 C ATOM 133 NZ LYS A 10 -6.895 -9.470 5.786 1.00 0.00 N ATOM 0 H LYS A 10 -3.394 -6.832 6.254 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.881 -9.035 4.948 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.019 -8.868 3.496 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.304 -9.222 5.188 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.221 -6.316 4.705 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.433 -7.094 3.708 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.260 -7.925 6.615 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.965 -6.361 6.258 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.920 -7.597 5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.266 -7.908 4.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.825 -9.934 5.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.308 -9.935 5.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.428 -9.546 6.712 1.00 0.00 H new ATOM 162 N CYS A 12 0.415 -6.847 -0.098 1.00 0.00 N ATOM 163 CA CYS A 12 -0.003 -7.141 -1.510 1.00 0.00 C ATOM 164 C CYS A 12 1.224 -7.224 -2.434 1.00 0.00 C ATOM 165 O CYS A 12 2.351 -7.243 -1.980 1.00 0.00 O ATOM 166 CB CYS A 12 -0.904 -5.968 -1.916 1.00 0.00 C ATOM 167 SG CYS A 12 0.085 -4.650 -2.688 1.00 0.00 S ATOM 0 HA CYS A 12 -0.519 -8.098 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.670 -6.312 -2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.422 -5.578 -1.040 1.00 0.00 H new ATOM 172 N GLU A 13 1.007 -7.261 -3.729 1.00 0.00 N ATOM 173 CA GLU A 13 2.153 -7.326 -4.695 1.00 0.00 C ATOM 174 C GLU A 13 2.695 -5.915 -4.964 1.00 0.00 C ATOM 175 O GLU A 13 3.877 -5.663 -4.847 1.00 0.00 O ATOM 176 CB GLU A 13 1.566 -7.918 -5.983 1.00 0.00 C ATOM 177 CG GLU A 13 1.093 -9.356 -5.738 1.00 0.00 C ATOM 178 CD GLU A 13 0.169 -9.791 -6.876 1.00 0.00 C ATOM 179 OE1 GLU A 13 0.592 -9.718 -8.018 1.00 0.00 O ATOM 180 OE2 GLU A 13 -0.945 -10.186 -6.589 1.00 0.00 O ATOM 0 H GLU A 13 0.083 -7.249 -4.160 1.00 0.00 H new ATOM 0 HA GLU A 13 2.978 -7.925 -4.310 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.731 -7.306 -6.325 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.317 -7.904 -6.773 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.950 -10.026 -5.675 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.568 -9.420 -4.785 1.00 0.00 H new ATOM 187 N TYR A 14 1.831 -5.000 -5.325 1.00 0.00 N ATOM 188 CA TYR A 14 2.283 -3.601 -5.604 1.00 0.00 C ATOM 189 C TYR A 14 2.139 -2.752 -4.329 1.00 0.00 C ATOM 190 O TYR A 14 2.633 -3.118 -3.280 1.00 0.00 O ATOM 191 CB TYR A 14 1.359 -3.089 -6.720 1.00 0.00 C ATOM 192 CG TYR A 14 1.392 -4.027 -7.902 1.00 0.00 C ATOM 193 CD1 TYR A 14 2.542 -4.128 -8.691 1.00 0.00 C ATOM 194 CD2 TYR A 14 0.264 -4.791 -8.202 1.00 0.00 C ATOM 195 CE1 TYR A 14 2.567 -5.000 -9.781 1.00 0.00 C ATOM 196 CE2 TYR A 14 0.288 -5.668 -9.298 1.00 0.00 C ATOM 197 CZ TYR A 14 1.441 -5.769 -10.089 1.00 0.00 C ATOM 198 OH TYR A 14 1.474 -6.625 -11.175 1.00 0.00 O ATOM 0 H TYR A 14 0.830 -5.161 -5.439 1.00 0.00 H new ATOM 0 HA TYR A 14 3.329 -3.549 -5.907 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.339 -3.002 -6.345 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.671 -2.092 -7.030 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.411 -3.531 -8.457 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.624 -4.708 -7.593 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.457 -5.081 -10.387 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.581 -6.265 -9.532 1.00 0.00 H new ATOM 0 HH TYR A 14 0.614 -7.088 -11.253 1.00 0.00 H new ATOM 208 N HIS A 15 1.472 -1.623 -4.399 1.00 0.00 N ATOM 209 CA HIS A 15 1.315 -0.778 -3.177 1.00 0.00 C ATOM 210 C HIS A 15 -0.083 -0.135 -3.119 1.00 0.00 C ATOM 211 O HIS A 15 -0.317 0.744 -2.315 1.00 0.00 O ATOM 212 CB HIS A 15 2.400 0.299 -3.296 1.00 0.00 C ATOM 213 CG HIS A 15 3.432 0.102 -2.219 1.00 0.00 C ATOM 214 ND1 HIS A 15 4.267 1.127 -1.803 1.00 0.00 N ATOM 215 CD2 HIS A 15 3.765 -0.985 -1.450 1.00 0.00 C ATOM 216 CE1 HIS A 15 5.054 0.638 -0.827 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.789 -0.644 -0.573 1.00 0.00 N ATOM 0 H HIS A 15 1.034 -1.255 -5.243 1.00 0.00 H new ATOM 0 HA HIS A 15 1.416 -1.367 -2.265 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.871 0.247 -4.278 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.954 1.290 -3.208 1.00 0.00 H new ATOM 0 HD1 HIS A 15 4.282 2.079 -2.170 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.302 -1.958 -1.516 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.809 1.214 -0.312 1.00 0.00 H new ATOM 225 N ALA A 16 -1.013 -0.558 -3.949 1.00 0.00 N ATOM 226 CA ALA A 16 -2.379 0.059 -3.908 1.00 0.00 C ATOM 227 C ALA A 16 -3.454 -0.970 -3.531 1.00 0.00 C ATOM 228 O ALA A 16 -4.634 -0.692 -3.610 1.00 0.00 O ATOM 229 CB ALA A 16 -2.626 0.585 -5.325 1.00 0.00 C ATOM 0 H ALA A 16 -0.886 -1.294 -4.644 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.432 0.845 -3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.610 1.052 -5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.862 1.320 -5.578 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.582 -0.242 -6.033 1.00 0.00 H new ATOM 235 N ASP A 17 -3.064 -2.152 -3.130 1.00 0.00 N ATOM 236 CA ASP A 17 -4.069 -3.194 -2.756 1.00 0.00 C ATOM 237 C ASP A 17 -4.829 -2.780 -1.485 1.00 0.00 C ATOM 238 O ASP A 17 -6.030 -2.956 -1.383 1.00 0.00 O ATOM 239 CB ASP A 17 -3.237 -4.449 -2.495 1.00 0.00 C ATOM 240 CG ASP A 17 -4.148 -5.658 -2.291 1.00 0.00 C ATOM 241 OD1 ASP A 17 -4.661 -6.159 -3.271 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.289 -6.081 -1.158 1.00 0.00 O ATOM 0 H ASP A 17 -2.090 -2.442 -3.045 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.819 -3.345 -3.532 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.565 -4.629 -3.334 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.613 -4.303 -1.613 1.00 0.00 H new ATOM 247 N CYS A 18 -4.138 -2.231 -0.520 1.00 0.00 N ATOM 248 CA CYS A 18 -4.819 -1.811 0.750 1.00 0.00 C ATOM 249 C CYS A 18 -5.220 -0.335 0.690 1.00 0.00 C ATOM 250 O CYS A 18 -4.802 0.396 -0.183 1.00 0.00 O ATOM 251 CB CYS A 18 -3.789 -2.027 1.861 1.00 0.00 C ATOM 252 SG CYS A 18 -3.606 -3.798 2.184 1.00 0.00 S ATOM 0 H CYS A 18 -3.134 -2.054 -0.552 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.731 -2.384 0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.830 -1.599 1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.105 -1.512 2.768 1.00 0.00 H new ATOM 257 N CYS A 19 -6.021 0.106 1.626 1.00 0.00 N ATOM 258 CA CYS A 19 -6.459 1.543 1.640 1.00 0.00 C ATOM 259 C CYS A 19 -5.268 2.506 1.798 1.00 0.00 C ATOM 260 O CYS A 19 -5.443 3.706 1.748 1.00 0.00 O ATOM 261 CB CYS A 19 -7.397 1.669 2.845 1.00 0.00 C ATOM 262 SG CYS A 19 -8.688 0.399 2.747 1.00 0.00 S ATOM 0 H CYS A 19 -6.394 -0.465 2.385 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.943 1.809 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.833 1.558 3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.849 2.661 2.865 1.00 0.00 H new ATOM 267 N ASN A 20 -4.066 2.003 1.994 1.00 0.00 N ATOM 268 CA ASN A 20 -2.891 2.913 2.160 1.00 0.00 C ATOM 269 C ASN A 20 -1.656 2.315 1.467 1.00 0.00 C ATOM 270 O ASN A 20 -1.317 2.699 0.366 1.00 0.00 O ATOM 271 CB ASN A 20 -2.676 3.036 3.679 1.00 0.00 C ATOM 272 CG ASN A 20 -4.017 3.269 4.382 1.00 0.00 C ATOM 273 OD1 ASN A 20 -4.496 4.383 4.448 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.643 2.261 4.920 1.00 0.00 N ATOM 0 H ASN A 20 -3.854 1.007 2.045 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.059 3.890 1.707 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.208 2.130 4.063 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.996 3.861 3.893 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.533 2.408 5.395 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.243 1.324 4.866 1.00 0.00 H new ATOM 281 N CYS A 21 -0.984 1.377 2.090 1.00 0.00 N ATOM 282 CA CYS A 21 0.222 0.764 1.449 1.00 0.00 C ATOM 283 C CYS A 21 0.269 -0.741 1.736 1.00 0.00 C ATOM 284 O CYS A 21 -0.079 -1.180 2.816 1.00 0.00 O ATOM 285 CB CYS A 21 1.420 1.468 2.091 1.00 0.00 C ATOM 286 SG CYS A 21 1.641 3.105 1.343 1.00 0.00 S ATOM 0 H CYS A 21 -1.218 1.010 3.013 1.00 0.00 H new ATOM 0 HA CYS A 21 0.214 0.882 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.263 1.567 3.165 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.321 0.870 1.954 1.00 0.00 H new ATOM 291 N CYS A 22 0.692 -1.536 0.790 1.00 0.00 N ATOM 292 CA CYS A 22 0.756 -3.010 1.026 1.00 0.00 C ATOM 293 C CYS A 22 2.137 -3.548 0.651 1.00 0.00 C ATOM 294 O CYS A 22 2.321 -4.102 -0.413 1.00 0.00 O ATOM 295 CB CYS A 22 -0.335 -3.624 0.136 1.00 0.00 C ATOM 296 SG CYS A 22 -0.206 -3.000 -1.555 1.00 0.00 S ATOM 0 H CYS A 22 0.996 -1.231 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 22 0.596 -3.261 2.075 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.243 -4.710 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.318 -3.387 0.542 1.00 0.00 H new ATOM 301 N LEU A 23 3.106 -3.402 1.520 1.00 0.00 N ATOM 302 CA LEU A 23 4.478 -3.909 1.195 1.00 0.00 C ATOM 303 C LEU A 23 4.520 -5.423 1.368 1.00 0.00 C ATOM 304 O LEU A 23 3.747 -5.984 2.117 1.00 0.00 O ATOM 305 CB LEU A 23 5.435 -3.243 2.195 1.00 0.00 C ATOM 306 CG LEU A 23 5.155 -1.740 2.283 1.00 0.00 C ATOM 307 CD1 LEU A 23 4.573 -1.427 3.657 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.460 -0.965 2.103 1.00 0.00 C ATOM 0 H LEU A 23 3.010 -2.958 2.433 1.00 0.00 H new ATOM 0 HA LEU A 23 4.756 -3.677 0.167 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.319 -3.699 3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.467 -3.410 1.886 1.00 0.00 H new ATOM 0 HG LEU A 23 4.451 -1.451 1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.370 -0.359 3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.646 -1.983 3.795 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.287 -1.715 4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.260 0.105 2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.163 -1.249 2.886 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.890 -1.197 1.128 1.00 0.00 H new ATOM 320 N SER A 24 5.422 -6.079 0.688 1.00 0.00 N ATOM 321 CA SER A 24 5.532 -7.572 0.795 1.00 0.00 C ATOM 322 C SER A 24 5.524 -8.012 2.260 1.00 0.00 C ATOM 323 O SER A 24 4.985 -9.041 2.601 1.00 0.00 O ATOM 324 CB SER A 24 6.865 -7.952 0.128 1.00 0.00 C ATOM 325 OG SER A 24 7.493 -6.791 -0.419 1.00 0.00 O ATOM 0 H SER A 24 6.095 -5.645 0.056 1.00 0.00 H new ATOM 0 HA SER A 24 4.689 -8.064 0.310 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.525 -8.421 0.858 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.690 -8.685 -0.660 1.00 0.00 H new ATOM 0 HG SER A 24 8.341 -7.045 -0.839 1.00 0.00 H new ATOM 331 N GLY A 25 6.116 -7.235 3.121 1.00 0.00 N ATOM 332 CA GLY A 25 6.143 -7.599 4.566 1.00 0.00 C ATOM 333 C GLY A 25 4.719 -7.574 5.130 1.00 0.00 C ATOM 334 O GLY A 25 4.270 -8.532 5.714 1.00 0.00 O ATOM 0 H GLY A 25 6.585 -6.360 2.887 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.578 -8.590 4.693 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.775 -6.901 5.115 1.00 0.00 H new ATOM 338 N ILE A 26 4.011 -6.482 4.953 1.00 0.00 N ATOM 339 CA ILE A 26 2.609 -6.384 5.480 1.00 0.00 C ATOM 340 C ILE A 26 1.959 -5.073 4.997 1.00 0.00 C ATOM 341 O ILE A 26 2.640 -4.151 4.569 1.00 0.00 O ATOM 342 CB ILE A 26 2.767 -6.380 7.022 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.401 -7.764 7.589 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.861 -5.317 7.667 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.054 -7.655 9.081 1.00 0.00 C ATOM 0 H ILE A 26 4.345 -5.651 4.464 1.00 0.00 H new ATOM 0 HA ILE A 26 1.973 -7.200 5.138 1.00 0.00 H new ATOM 0 HB ILE A 26 3.806 -6.145 7.254 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.554 -8.176 7.041 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.235 -8.453 7.452 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.992 -5.336 8.749 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.129 -4.331 7.286 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.820 -5.530 7.423 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.797 -8.641 9.468 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.913 -7.263 9.627 1.00 0.00 H new ATOM 0 HD13 ILE A 26 1.205 -6.983 9.209 1.00 0.00 H new ATOM 357 N CYS A 27 0.657 -4.968 5.084 1.00 0.00 N ATOM 358 CA CYS A 27 -0.008 -3.690 4.663 1.00 0.00 C ATOM 359 C CYS A 27 0.045 -2.682 5.816 1.00 0.00 C ATOM 360 O CYS A 27 -0.162 -3.033 6.963 1.00 0.00 O ATOM 361 CB CYS A 27 -1.456 -4.042 4.321 1.00 0.00 C ATOM 362 SG CYS A 27 -1.633 -4.032 2.525 1.00 0.00 S ATOM 0 H CYS A 27 0.031 -5.698 5.423 1.00 0.00 H new ATOM 0 HA CYS A 27 0.490 -3.240 3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.713 -5.022 4.722 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.139 -3.323 4.774 1.00 0.00 H new ATOM 367 N ALA A 28 0.331 -1.436 5.522 1.00 0.00 N ATOM 368 CA ALA A 28 0.415 -0.405 6.603 1.00 0.00 C ATOM 369 C ALA A 28 -0.501 0.791 6.295 1.00 0.00 C ATOM 370 O ALA A 28 -0.889 0.995 5.157 1.00 0.00 O ATOM 371 CB ALA A 28 1.886 0.031 6.619 1.00 0.00 C ATOM 0 H ALA A 28 0.510 -1.089 4.580 1.00 0.00 H new ATOM 0 HA ALA A 28 0.091 -0.799 7.566 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.032 0.789 7.388 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.518 -0.830 6.834 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.154 0.444 5.647 1.00 0.00 H new ATOM 392 N SER A 30 -1.752 4.823 5.936 1.00 0.00 N ATOM 393 CA SER A 30 -1.148 5.937 5.144 1.00 0.00 C ATOM 394 C SER A 30 -0.529 6.993 6.067 1.00 0.00 C ATOM 395 O SER A 30 0.105 7.925 5.603 1.00 0.00 O ATOM 396 CB SER A 30 -2.299 6.531 4.335 1.00 0.00 C ATOM 397 OG SER A 30 -2.185 6.088 2.987 1.00 0.00 O ATOM 0 HA SER A 30 -0.343 5.582 4.501 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.256 6.221 4.755 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.269 7.620 4.379 1.00 0.00 H new ATOM 0 HG SER A 30 -2.920 6.461 2.457 1.00 0.00 H new ATOM 403 N THR A 31 -0.684 6.864 7.362 1.00 0.00 N ATOM 404 CA THR A 31 -0.075 7.874 8.278 1.00 0.00 C ATOM 405 C THR A 31 1.418 7.569 8.431 1.00 0.00 C ATOM 406 O THR A 31 1.867 7.076 9.450 1.00 0.00 O ATOM 407 CB THR A 31 -0.797 7.716 9.619 1.00 0.00 C ATOM 408 OG1 THR A 31 -2.201 7.762 9.405 1.00 0.00 O ATOM 409 CG2 THR A 31 -0.374 8.851 10.564 1.00 0.00 C ATOM 0 H THR A 31 -1.200 6.112 7.819 1.00 0.00 H new ATOM 0 HA THR A 31 -0.174 8.892 7.901 1.00 0.00 H new ATOM 0 HB THR A 31 -0.533 6.759 10.069 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.666 7.659 10.262 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.887 8.740 11.519 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.703 8.809 10.724 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.637 9.811 10.120 1.00 0.00 H new ATOM 417 N ASN A 32 2.183 7.857 7.416 1.00 0.00 N ATOM 418 CA ASN A 32 3.644 7.586 7.473 1.00 0.00 C ATOM 419 C ASN A 32 4.396 8.697 6.747 1.00 0.00 C ATOM 420 O ASN A 32 3.803 9.562 6.131 1.00 0.00 O ATOM 421 CB ASN A 32 3.825 6.241 6.765 1.00 0.00 C ATOM 422 CG ASN A 32 4.181 5.175 7.800 1.00 0.00 C ATOM 423 OD1 ASN A 32 5.207 5.261 8.436 1.00 0.00 O ATOM 424 ND2 ASN A 32 3.370 4.175 8.001 1.00 0.00 N ATOM 0 H ASN A 32 1.855 8.271 6.544 1.00 0.00 H new ATOM 0 HA ASN A 32 4.031 7.553 8.491 1.00 0.00 H new ATOM 0 HB2 ASN A 32 2.910 5.966 6.241 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.612 6.314 6.014 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.600 3.464 8.695 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.506 4.104 7.464 1.00 0.00 H new ATOM 431 N TRP A 33 5.696 8.682 6.811 1.00 0.00 N ATOM 432 CA TRP A 33 6.484 9.748 6.124 1.00 0.00 C ATOM 433 C TRP A 33 7.631 9.135 5.314 1.00 0.00 C ATOM 434 O TRP A 33 7.694 9.296 4.110 1.00 0.00 O ATOM 435 CB TRP A 33 7.030 10.695 7.218 1.00 0.00 C ATOM 436 CG TRP A 33 7.270 9.976 8.524 1.00 0.00 C ATOM 437 CD1 TRP A 33 6.304 9.469 9.322 1.00 0.00 C ATOM 438 CD2 TRP A 33 8.538 9.712 9.195 1.00 0.00 C ATOM 439 NE1 TRP A 33 6.903 8.888 10.429 1.00 0.00 N ATOM 440 CE2 TRP A 33 8.277 9.011 10.401 1.00 0.00 C ATOM 441 CE3 TRP A 33 9.872 9.997 8.877 1.00 0.00 C ATOM 442 CZ2 TRP A 33 9.302 8.614 11.251 1.00 0.00 C ATOM 443 CZ3 TRP A 33 10.909 9.602 9.730 1.00 0.00 C ATOM 444 CH2 TRP A 33 10.624 8.907 10.917 1.00 0.00 C ATOM 0 H TRP A 33 6.248 7.982 7.306 1.00 0.00 H new ATOM 0 HA TRP A 33 5.855 10.298 5.424 1.00 0.00 H new ATOM 0 HB2 TRP A 33 7.962 11.144 6.876 1.00 0.00 H new ATOM 0 HB3 TRP A 33 6.323 11.509 7.378 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.242 9.510 9.129 1.00 0.00 H new ATOM 0 HE1 TRP A 33 6.388 8.424 11.177 1.00 0.00 H new ATOM 0 HE3 TRP A 33 10.103 10.527 7.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 9.077 8.082 12.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 11.933 9.833 9.474 1.00 0.00 H new ATOM 0 HH2 TRP A 33 11.428 8.600 11.570 1.00 0.00 H new ATOM 455 N ILE A 34 8.537 8.441 5.963 1.00 0.00 N ATOM 456 CA ILE A 34 9.691 7.824 5.223 1.00 0.00 C ATOM 457 C ILE A 34 9.813 6.317 5.524 1.00 0.00 C ATOM 458 O ILE A 34 10.660 5.641 4.971 1.00 0.00 O ATOM 459 CB ILE A 34 10.938 8.572 5.724 1.00 0.00 C ATOM 460 CG1 ILE A 34 10.704 10.088 5.654 1.00 0.00 C ATOM 461 CG2 ILE A 34 12.142 8.204 4.850 1.00 0.00 C ATOM 462 CD1 ILE A 34 10.712 10.551 4.193 1.00 0.00 C ATOM 0 H ILE A 34 8.530 8.274 6.969 1.00 0.00 H new ATOM 0 HA ILE A 34 9.561 7.910 4.144 1.00 0.00 H new ATOM 0 HB ILE A 34 11.133 8.286 6.758 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.751 10.339 6.119 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.479 10.611 6.214 1.00 0.00 H new ATOM 0 HG21 ILE A 34 13.025 8.734 5.206 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.317 7.130 4.905 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.941 8.486 3.816 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.545 11.627 4.152 1.00 0.00 H new ATOM 0 HD12 ILE A 34 11.676 10.315 3.742 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.920 10.040 3.645 1.00 0.00 H new ATOM 474 N LEU A 35 8.986 5.783 6.390 1.00 0.00 N ATOM 475 CA LEU A 35 9.083 4.320 6.713 1.00 0.00 C ATOM 476 C LEU A 35 8.721 3.459 5.482 1.00 0.00 C ATOM 477 O LEU A 35 9.588 2.815 4.922 1.00 0.00 O ATOM 478 CB LEU A 35 8.096 4.083 7.866 1.00 0.00 C ATOM 479 CG LEU A 35 8.818 4.198 9.215 1.00 0.00 C ATOM 480 CD1 LEU A 35 9.208 5.658 9.470 1.00 0.00 C ATOM 481 CD2 LEU A 35 7.881 3.725 10.329 1.00 0.00 C ATOM 0 H LEU A 35 8.253 6.290 6.885 1.00 0.00 H new ATOM 0 HA LEU A 35 10.097 4.037 6.994 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.286 4.810 7.816 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.644 3.096 7.770 1.00 0.00 H new ATOM 0 HG LEU A 35 9.716 3.581 9.199 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.720 5.736 10.429 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.871 6.002 8.676 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.311 6.277 9.487 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.389 3.805 11.290 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.985 4.346 10.339 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.600 2.687 10.152 1.00 0.00 H new ATOM 493 N PRO A 36 7.460 3.455 5.096 1.00 0.00 N ATOM 494 CA PRO A 36 7.043 2.644 3.927 1.00 0.00 C ATOM 495 C PRO A 36 7.426 3.350 2.619 1.00 0.00 C ATOM 496 O PRO A 36 7.280 4.554 2.490 1.00 0.00 O ATOM 497 CB PRO A 36 5.524 2.561 4.071 1.00 0.00 C ATOM 498 CG PRO A 36 5.134 3.769 4.863 1.00 0.00 C ATOM 499 CD PRO A 36 6.325 4.181 5.693 1.00 0.00 C ATOM 0 HA PRO A 36 7.520 1.664 3.896 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.037 2.556 3.096 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.227 1.644 4.581 1.00 0.00 H new ATOM 0 HG2 PRO A 36 4.832 4.579 4.200 1.00 0.00 H new ATOM 0 HG3 PRO A 36 4.281 3.547 5.504 1.00 0.00 H new ATOM 0 HD2 PRO A 36 6.480 5.259 5.657 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.190 3.914 6.741 1.00 0.00 H new ATOM 507 N GLY A 37 7.906 2.614 1.644 1.00 0.00 N ATOM 508 CA GLY A 37 8.288 3.246 0.342 1.00 0.00 C ATOM 509 C GLY A 37 7.017 3.640 -0.424 1.00 0.00 C ATOM 510 O GLY A 37 6.717 3.097 -1.469 1.00 0.00 O ATOM 0 H GLY A 37 8.049 1.605 1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.907 4.126 0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.883 2.552 -0.251 1.00 0.00 H new ATOM 514 N CYS A 38 6.275 4.586 0.090 1.00 0.00 N ATOM 515 CA CYS A 38 5.020 5.034 -0.593 1.00 0.00 C ATOM 516 C CYS A 38 5.156 6.498 -1.026 1.00 0.00 C ATOM 517 O CYS A 38 4.625 7.394 -0.400 1.00 0.00 O ATOM 518 CB CYS A 38 3.912 4.885 0.458 1.00 0.00 C ATOM 519 SG CYS A 38 3.571 3.132 0.748 1.00 0.00 S ATOM 0 H CYS A 38 6.485 5.073 0.961 1.00 0.00 H new ATOM 0 HA CYS A 38 4.806 4.451 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.215 5.364 1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.007 5.389 0.119 1.00 0.00 H new