USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 16 SER OG : rot 119:sc= 0.233 USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0.00364 USER MOD Set 2.1: A 7 GLN : amide:sc= -0.703 K(o=-0.19,f=-1.4) USER MOD Set 2.2: A 8 THR OG1 : rot -7:sc= 0.516 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 160:sc= -0.19 (180deg=-0.867) USER MOD Single : A 21 SER OG : rot -170:sc= -0.222 USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 THR OG1 : rot 70:sc= 0.912 USER MOD Single : B 25 SER OG : rot -162:sc= 1.43 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 1.716 -12.959 -0.951 1.00 0.00 N ATOM 62 CA TYR B 5 1.209 -12.485 0.322 1.00 0.00 C ATOM 63 C TYR B 5 1.103 -10.965 0.280 1.00 0.00 C ATOM 64 O TYR B 5 1.932 -10.301 -0.347 1.00 0.00 O ATOM 65 CB TYR B 5 2.122 -12.935 1.475 1.00 0.00 C ATOM 66 CG TYR B 5 3.468 -12.234 1.524 1.00 0.00 C ATOM 67 CD1 TYR B 5 3.622 -11.030 2.206 1.00 0.00 C ATOM 68 CD2 TYR B 5 4.579 -12.769 0.883 1.00 0.00 C ATOM 69 CE1 TYR B 5 4.839 -10.382 2.244 1.00 0.00 C ATOM 70 CE2 TYR B 5 5.802 -12.127 0.921 1.00 0.00 C ATOM 71 CZ TYR B 5 5.926 -10.933 1.602 1.00 0.00 C ATOM 72 OH TYR B 5 7.140 -10.287 1.638 1.00 0.00 O ATOM 0 HA TYR B 5 0.222 -12.912 0.498 1.00 0.00 H new ATOM 0 HB2 TYR B 5 1.604 -12.766 2.419 1.00 0.00 H new ATOM 0 HB3 TYR B 5 2.289 -14.009 1.391 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.774 -10.596 2.714 1.00 0.00 H new ATOM 0 HD2 TYR B 5 4.485 -13.702 0.347 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.939 -9.447 2.775 1.00 0.00 H new ATOM 0 HE2 TYR B 5 6.657 -12.557 0.420 1.00 0.00 H new ATOM 0 HH TYR B 5 7.803 -10.808 1.138 1.00 0.00 H new ATOM 82 N GLY B 6 0.090 -10.421 0.928 1.00 0.00 N ATOM 83 CA GLY B 6 -0.092 -8.985 0.936 1.00 0.00 C ATOM 84 C GLY B 6 -1.211 -8.559 1.856 1.00 0.00 C ATOM 85 O GLY B 6 -2.292 -9.151 1.845 1.00 0.00 O ATOM 0 H GLY B 6 -0.611 -10.946 1.450 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.835 -8.504 1.247 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.305 -8.641 -0.076 1.00 0.00 H new ATOM 89 N VAL B 7 -0.958 -7.531 2.650 1.00 0.00 N ATOM 90 CA VAL B 7 -1.957 -7.024 3.573 1.00 0.00 C ATOM 91 C VAL B 7 -2.945 -6.125 2.839 1.00 0.00 C ATOM 92 O VAL B 7 -2.566 -5.310 1.998 1.00 0.00 O ATOM 93 CB VAL B 7 -1.317 -6.272 4.764 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.397 -5.157 4.289 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.382 -5.725 5.706 1.00 0.00 C ATOM 0 H VAL B 7 -0.069 -7.032 2.673 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.492 -7.881 3.983 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.713 -6.992 5.315 1.00 0.00 H new ATOM 0 HG11 VAL B 7 0.035 -4.650 5.151 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.401 -5.579 3.679 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -0.968 -4.442 3.696 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -1.902 -5.202 6.533 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.027 -5.033 5.164 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.980 -6.548 6.096 1.00 0.00 H new ATOM 105 N ARG B 8 -4.212 -6.287 3.152 1.00 0.00 N ATOM 106 CA ARG B 8 -5.250 -5.494 2.523 1.00 0.00 C ATOM 107 C ARG B 8 -5.369 -4.145 3.213 1.00 0.00 C ATOM 108 O ARG B 8 -5.658 -4.064 4.405 1.00 0.00 O ATOM 109 CB ARG B 8 -6.567 -6.262 2.519 1.00 0.00 C ATOM 110 CG ARG B 8 -6.556 -7.393 1.506 1.00 0.00 C ATOM 111 CD ARG B 8 -7.751 -8.321 1.642 1.00 0.00 C ATOM 112 NE ARG B 8 -7.859 -9.222 0.489 1.00 0.00 N ATOM 113 CZ ARG B 8 -6.944 -10.140 0.156 1.00 0.00 C ATOM 114 NH1 ARG B 8 -5.902 -10.376 0.947 1.00 0.00 N ATOM 115 NH2 ARG B 8 -7.081 -10.827 -0.970 1.00 0.00 N ATOM 0 H ARG B 8 -4.550 -6.961 3.839 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.984 -5.302 1.483 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.755 -6.666 3.514 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.386 -5.579 2.293 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.541 -6.973 0.500 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.639 -7.970 1.624 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -7.657 -8.907 2.557 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.664 -7.732 1.733 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.689 -9.143 -0.099 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -5.794 -9.855 1.817 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -5.210 -11.078 0.684 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.881 -10.655 -1.578 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.386 -11.528 -1.228 1.00 0.00 H new ATOM 129 N LEU B 9 -5.105 -3.097 2.451 1.00 0.00 N ATOM 130 CA LEU B 9 -5.135 -1.736 2.961 1.00 0.00 C ATOM 131 C LEU B 9 -6.220 -0.935 2.257 1.00 0.00 C ATOM 132 O LEU B 9 -6.367 -1.031 1.039 1.00 0.00 O ATOM 133 CB LEU B 9 -3.774 -1.088 2.724 1.00 0.00 C ATOM 134 CG LEU B 9 -2.578 -1.932 3.165 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.309 -1.439 2.498 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.435 -1.905 4.678 1.00 0.00 C ATOM 0 H LEU B 9 -4.864 -3.165 1.462 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.355 -1.752 4.029 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.673 -0.866 1.662 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.744 -0.135 3.253 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.750 -2.964 2.857 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.467 -2.050 2.822 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.415 -1.512 1.416 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.132 -0.400 2.776 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.579 -2.511 4.973 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.285 -0.878 5.011 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.339 -2.306 5.136 1.00 0.00 H new ATOM 148 N CYS B 10 -6.981 -0.162 3.018 1.00 0.00 N ATOM 149 CA CYS B 10 -8.059 0.630 2.443 1.00 0.00 C ATOM 150 C CYS B 10 -8.081 2.053 2.994 1.00 0.00 C ATOM 151 O CYS B 10 -7.800 2.285 4.168 1.00 0.00 O ATOM 152 CB CYS B 10 -9.405 -0.045 2.721 1.00 0.00 C ATOM 153 SG CYS B 10 -9.551 -1.725 2.036 1.00 0.00 S ATOM 0 H CYS B 10 -6.874 -0.066 4.028 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.884 0.690 1.369 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.561 -0.089 3.799 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.202 0.574 2.309 1.00 0.00 H new ATOM 158 N GLY B 11 -8.434 2.998 2.124 1.00 0.00 N ATOM 159 CA GLY B 11 -8.532 4.399 2.502 1.00 0.00 C ATOM 160 C GLY B 11 -7.332 4.934 3.263 1.00 0.00 C ATOM 161 O GLY B 11 -6.204 4.896 2.775 1.00 0.00 O ATOM 0 H GLY B 11 -8.658 2.812 1.146 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.670 4.996 1.601 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.424 4.535 3.114 1.00 0.00 H new ATOM 165 N ARG B 12 -7.605 5.443 4.461 1.00 0.00 N ATOM 166 CA ARG B 12 -6.582 6.020 5.331 1.00 0.00 C ATOM 167 C ARG B 12 -5.465 5.027 5.602 1.00 0.00 C ATOM 168 O ARG B 12 -4.287 5.375 5.567 1.00 0.00 O ATOM 169 CB ARG B 12 -7.181 6.442 6.684 1.00 0.00 C ATOM 170 CG ARG B 12 -8.342 7.431 6.623 1.00 0.00 C ATOM 171 CD ARG B 12 -9.642 6.786 6.149 1.00 0.00 C ATOM 172 NE ARG B 12 -9.782 5.392 6.588 1.00 0.00 N ATOM 173 CZ ARG B 12 -10.888 4.666 6.433 1.00 0.00 C ATOM 174 NH1 ARG B 12 -12.002 5.228 5.970 1.00 0.00 N ATOM 175 NH2 ARG B 12 -10.881 3.377 6.749 1.00 0.00 N ATOM 0 H ARG B 12 -8.544 5.468 4.858 1.00 0.00 H new ATOM 0 HA ARG B 12 -6.184 6.891 4.811 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -7.520 5.546 7.204 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.388 6.881 7.289 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -8.496 7.865 7.611 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -8.082 8.249 5.952 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -10.486 7.366 6.522 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -9.685 6.825 5.061 1.00 0.00 H new ATOM 0 HE ARG B 12 -8.981 4.951 7.041 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -12.012 6.220 5.732 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -12.846 4.667 5.853 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -10.030 2.945 7.109 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -11.726 2.818 6.631 1.00 0.00 H new ATOM 189 N GLU B 13 -5.856 3.795 5.892 1.00 0.00 N ATOM 190 CA GLU B 13 -4.914 2.732 6.198 1.00 0.00 C ATOM 191 C GLU B 13 -3.984 2.488 5.021 1.00 0.00 C ATOM 192 O GLU B 13 -2.780 2.303 5.198 1.00 0.00 O ATOM 193 CB GLU B 13 -5.665 1.450 6.563 1.00 0.00 C ATOM 194 CG GLU B 13 -6.627 1.616 7.738 1.00 0.00 C ATOM 195 CD GLU B 13 -7.935 2.291 7.352 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.820 1.615 6.799 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.072 3.515 7.573 1.00 0.00 O ATOM 0 H GLU B 13 -6.834 3.506 5.921 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.310 3.038 7.053 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.224 1.107 5.693 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -4.941 0.672 6.804 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -6.843 0.636 8.163 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.140 2.201 8.518 1.00 0.00 H new ATOM 204 N PHE B 14 -4.546 2.520 3.820 1.00 0.00 N ATOM 205 CA PHE B 14 -3.767 2.330 2.606 1.00 0.00 C ATOM 206 C PHE B 14 -2.718 3.429 2.484 1.00 0.00 C ATOM 207 O PHE B 14 -1.528 3.151 2.344 1.00 0.00 O ATOM 208 CB PHE B 14 -4.691 2.335 1.381 1.00 0.00 C ATOM 209 CG PHE B 14 -3.965 2.315 0.064 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.926 1.428 -0.162 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.322 3.194 -0.946 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.258 1.419 -1.369 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.656 3.188 -2.154 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.624 2.300 -2.366 1.00 0.00 C ATOM 0 H PHE B 14 -5.541 2.676 3.661 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.260 1.366 2.656 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.351 1.469 1.433 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.325 3.221 1.421 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.636 0.736 0.615 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -5.131 3.892 -0.786 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.449 0.723 -1.534 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.943 3.879 -2.933 1.00 0.00 H new ATOM 0 HZ PHE B 14 -2.102 2.294 -3.312 1.00 0.00 H new ATOM 224 N ILE B 15 -3.173 4.671 2.562 1.00 0.00 N ATOM 225 CA ILE B 15 -2.289 5.830 2.475 1.00 0.00 C ATOM 226 C ILE B 15 -1.241 5.805 3.583 1.00 0.00 C ATOM 227 O ILE B 15 -0.067 6.105 3.353 1.00 0.00 O ATOM 228 CB ILE B 15 -3.101 7.156 2.550 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.656 7.541 1.172 1.00 0.00 C ATOM 230 CG2 ILE B 15 -2.261 8.296 3.110 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.690 6.584 0.620 1.00 0.00 C ATOM 0 H ILE B 15 -4.158 4.906 2.686 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.781 5.782 1.512 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.936 6.983 3.229 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -4.098 8.535 1.238 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.828 7.607 0.467 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.861 9.205 3.148 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.925 8.041 4.115 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.395 8.459 2.469 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.026 6.935 -0.356 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -4.250 5.592 0.517 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -5.540 6.535 1.300 1.00 0.00 H new ATOM 243 N ARG B 16 -1.665 5.457 4.789 1.00 0.00 N ATOM 244 CA ARG B 16 -0.756 5.422 5.919 1.00 0.00 C ATOM 245 C ARG B 16 0.298 4.337 5.747 1.00 0.00 C ATOM 246 O ARG B 16 1.465 4.563 6.040 1.00 0.00 O ATOM 247 CB ARG B 16 -1.522 5.218 7.226 1.00 0.00 C ATOM 248 CG ARG B 16 -0.784 5.732 8.458 1.00 0.00 C ATOM 249 CD ARG B 16 -0.722 7.259 8.498 1.00 0.00 C ATOM 250 NE ARG B 16 0.036 7.824 7.377 1.00 0.00 N ATOM 251 CZ ARG B 16 0.273 9.128 7.205 1.00 0.00 C ATOM 252 NH1 ARG B 16 -0.178 10.019 8.079 1.00 0.00 N ATOM 253 NH2 ARG B 16 0.963 9.537 6.155 1.00 0.00 N ATOM 0 H ARG B 16 -2.627 5.197 5.007 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.246 6.384 5.962 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.486 5.723 7.154 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -1.727 4.155 7.354 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -1.281 5.367 9.356 1.00 0.00 H new ATOM 0 HG3 ARG B 16 0.228 5.328 8.468 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.735 7.660 8.485 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.266 7.576 9.436 1.00 0.00 H new ATOM 0 HE ARG B 16 0.408 7.178 6.681 1.00 0.00 H new ATOM 0 HH11 ARG B 16 -0.711 9.711 8.892 1.00 0.00 H new ATOM 0 HH12 ARG B 16 0.009 11.012 7.938 1.00 0.00 H new ATOM 0 HH21 ARG B 16 1.313 8.858 5.479 1.00 0.00 H new ATOM 0 HH22 ARG B 16 1.146 10.531 6.021 1.00 0.00 H new ATOM 267 N ALA B 17 -0.117 3.171 5.273 1.00 0.00 N ATOM 268 CA ALA B 17 0.803 2.055 5.064 1.00 0.00 C ATOM 269 C ALA B 17 1.863 2.395 4.021 1.00 0.00 C ATOM 270 O ALA B 17 3.021 1.990 4.143 1.00 0.00 O ATOM 271 CB ALA B 17 0.041 0.810 4.659 1.00 0.00 C ATOM 0 H ALA B 17 -1.086 2.970 5.025 1.00 0.00 H new ATOM 0 HA ALA B 17 1.314 1.863 6.007 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.741 -0.012 4.507 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.666 0.544 5.445 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.501 1.000 3.733 1.00 0.00 H new ATOM 277 N VAL B 18 1.469 3.159 3.008 1.00 0.00 N ATOM 278 CA VAL B 18 2.388 3.574 1.957 1.00 0.00 C ATOM 279 C VAL B 18 3.472 4.446 2.562 1.00 0.00 C ATOM 280 O VAL B 18 4.655 4.306 2.253 1.00 0.00 O ATOM 281 CB VAL B 18 1.651 4.353 0.838 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.626 4.859 -0.212 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.586 3.490 0.187 1.00 0.00 C ATOM 0 H VAL B 18 0.516 3.504 2.893 1.00 0.00 H new ATOM 0 HA VAL B 18 2.829 2.683 1.509 1.00 0.00 H new ATOM 0 HB VAL B 18 1.167 5.213 1.301 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.080 5.401 -0.984 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.351 5.525 0.256 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.147 4.014 -0.662 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.084 4.060 -0.595 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.051 2.606 -0.250 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.143 3.183 0.937 1.00 0.00 H new ATOM 293 N ILE B 19 3.052 5.326 3.451 1.00 0.00 N ATOM 294 CA ILE B 19 3.980 6.213 4.128 1.00 0.00 C ATOM 295 C ILE B 19 4.773 5.450 5.175 1.00 0.00 C ATOM 296 O ILE B 19 5.959 5.694 5.350 1.00 0.00 O ATOM 297 CB ILE B 19 3.274 7.414 4.772 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.520 8.205 3.705 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.281 8.304 5.489 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.310 8.427 2.435 1.00 0.00 C ATOM 0 H ILE B 19 2.076 5.446 3.721 1.00 0.00 H new ATOM 0 HA ILE B 19 4.660 6.603 3.371 1.00 0.00 H new ATOM 0 HB ILE B 19 2.559 7.050 5.510 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.598 7.678 3.460 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.235 9.173 4.118 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.763 9.150 5.940 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.784 7.730 6.267 1.00 0.00 H new ATOM 0 HG23 ILE B 19 5.018 8.669 4.774 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.708 8.996 1.726 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.220 8.982 2.665 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.573 7.464 1.997 1.00 0.00 H new ATOM 312 N PHE B 20 4.115 4.505 5.841 1.00 0.00 N ATOM 313 CA PHE B 20 4.763 3.668 6.847 1.00 0.00 C ATOM 314 C PHE B 20 5.966 2.983 6.226 1.00 0.00 C ATOM 315 O PHE B 20 7.021 2.858 6.840 1.00 0.00 O ATOM 316 CB PHE B 20 3.792 2.608 7.370 1.00 0.00 C ATOM 317 CG PHE B 20 3.259 2.890 8.744 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.818 4.155 9.094 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.202 1.878 9.686 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.328 4.404 10.361 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.714 2.120 10.953 1.00 0.00 C ATOM 322 CZ PHE B 20 2.276 3.385 11.293 1.00 0.00 C ATOM 0 H PHE B 20 3.126 4.299 5.701 1.00 0.00 H new ATOM 0 HA PHE B 20 5.078 4.297 7.680 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.955 2.524 6.677 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.296 1.642 7.379 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.858 4.955 8.369 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.544 0.887 9.426 1.00 0.00 H new ATOM 0 HE1 PHE B 20 1.986 5.394 10.623 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.674 1.321 11.679 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.894 3.577 12.285 1.00 0.00 H new ATOM 332 N THR B 21 5.786 2.573 4.979 1.00 0.00 N ATOM 333 CA THR B 21 6.828 1.926 4.212 1.00 0.00 C ATOM 334 C THR B 21 8.013 2.880 4.014 1.00 0.00 C ATOM 335 O THR B 21 9.173 2.476 4.062 1.00 0.00 O ATOM 336 CB THR B 21 6.267 1.462 2.852 1.00 0.00 C ATOM 337 OG1 THR B 21 5.211 0.515 3.066 1.00 0.00 O ATOM 338 CG2 THR B 21 7.353 0.835 1.997 1.00 0.00 C ATOM 0 H THR B 21 4.907 2.683 4.473 1.00 0.00 H new ATOM 0 HA THR B 21 7.182 1.052 4.759 1.00 0.00 H new ATOM 0 HB THR B 21 5.880 2.334 2.324 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.430 0.975 3.440 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.928 0.517 1.045 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.142 1.566 1.817 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.770 -0.029 2.514 1.00 0.00 H new ATOM 346 N CYS B 22 7.700 4.156 3.819 1.00 0.00 N ATOM 347 CA CYS B 22 8.716 5.187 3.638 1.00 0.00 C ATOM 348 C CYS B 22 9.203 5.733 4.983 1.00 0.00 C ATOM 349 O CYS B 22 10.162 6.501 5.040 1.00 0.00 O ATOM 350 CB CYS B 22 8.167 6.330 2.777 1.00 0.00 C ATOM 351 SG CYS B 22 8.216 5.990 0.986 1.00 0.00 S ATOM 0 H CYS B 22 6.742 4.504 3.782 1.00 0.00 H new ATOM 0 HA CYS B 22 9.565 4.731 3.130 1.00 0.00 H new ATOM 0 HB2 CYS B 22 7.137 6.532 3.071 1.00 0.00 H new ATOM 0 HB3 CYS B 22 8.740 7.234 2.982 1.00 0.00 H new ATOM 356 N GLY B 23 8.518 5.352 6.056 1.00 0.00 N ATOM 357 CA GLY B 23 8.865 5.816 7.387 1.00 0.00 C ATOM 358 C GLY B 23 8.303 7.196 7.676 1.00 0.00 C ATOM 359 O GLY B 23 7.760 7.449 8.749 1.00 0.00 O ATOM 0 H GLY B 23 7.717 4.721 6.026 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.488 5.109 8.126 1.00 0.00 H new ATOM 0 HA3 GLY B 23 9.950 5.838 7.491 1.00 0.00 H new ATOM 363 N GLY B 24 8.445 8.083 6.707 1.00 0.00 N ATOM 364 CA GLY B 24 7.964 9.443 6.840 1.00 0.00 C ATOM 365 C GLY B 24 8.504 10.309 5.724 1.00 0.00 C ATOM 366 O GLY B 24 9.282 11.231 5.963 1.00 0.00 O ATOM 0 H GLY B 24 8.894 7.881 5.813 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.874 9.453 6.821 1.00 0.00 H new ATOM 0 HA3 GLY B 24 8.269 9.850 7.804 1.00 0.00 H new ATOM 370 N SER B 25 8.119 9.977 4.501 1.00 0.00 N ATOM 371 CA SER B 25 8.585 10.684 3.317 1.00 0.00 C ATOM 372 C SER B 25 8.211 12.166 3.310 1.00 0.00 C ATOM 373 O SER B 25 9.055 13.013 3.010 1.00 0.00 O ATOM 374 CB SER B 25 8.040 9.991 2.070 1.00 0.00 C ATOM 375 OG SER B 25 6.726 9.504 2.297 1.00 0.00 O ATOM 0 H SER B 25 7.476 9.211 4.301 1.00 0.00 H new ATOM 0 HA SER B 25 9.674 10.648 3.326 1.00 0.00 H new ATOM 0 HB2 SER B 25 8.034 10.690 1.233 1.00 0.00 H new ATOM 0 HB3 SER B 25 8.695 9.166 1.791 1.00 0.00 H new ATOM 0 HG SER B 25 6.505 8.830 1.620 1.00 0.00 H new ATOM 381 N ARG B 26 6.957 12.491 3.619 1.00 0.00 N ATOM 382 CA ARG B 26 6.534 13.889 3.608 1.00 0.00 C ATOM 383 C ARG B 26 5.143 14.080 4.200 1.00 0.00 C ATOM 384 O ARG B 26 4.914 15.008 4.979 1.00 0.00 O ATOM 385 CB ARG B 26 6.543 14.418 2.167 1.00 0.00 C ATOM 386 CG ARG B 26 6.111 15.872 2.021 1.00 0.00 C ATOM 387 CD ARG B 26 7.065 16.816 2.734 1.00 0.00 C ATOM 388 NE ARG B 26 6.865 16.817 4.184 1.00 0.00 N ATOM 389 CZ ARG B 26 7.643 17.462 5.052 1.00 0.00 C ATOM 390 NH1 ARG B 26 8.692 18.158 4.622 1.00 0.00 N ATOM 391 NH2 ARG B 26 7.373 17.402 6.351 1.00 0.00 N ATOM 0 H ARG B 26 6.231 11.822 3.875 1.00 0.00 H new ATOM 0 HA ARG B 26 7.238 14.445 4.227 1.00 0.00 H new ATOM 0 HB2 ARG B 26 7.548 14.309 1.760 1.00 0.00 H new ATOM 0 HB3 ARG B 26 5.885 13.795 1.561 1.00 0.00 H new ATOM 0 HG2 ARG B 26 6.063 16.133 0.964 1.00 0.00 H new ATOM 0 HG3 ARG B 26 5.106 15.996 2.426 1.00 0.00 H new ATOM 0 HD2 ARG B 26 8.092 16.527 2.511 1.00 0.00 H new ATOM 0 HD3 ARG B 26 6.927 17.827 2.350 1.00 0.00 H new ATOM 0 HE ARG B 26 6.076 16.288 4.555 1.00 0.00 H new ATOM 0 HH11 ARG B 26 8.903 18.199 3.625 1.00 0.00 H new ATOM 0 HH12 ARG B 26 9.285 18.651 5.289 1.00 0.00 H new ATOM 0 HH21 ARG B 26 6.572 16.863 6.681 1.00 0.00 H new ATOM 0 HH22 ARG B 26 7.966 17.895 7.019 1.00 0.00 H new ATOM 405 N TRP B 27 4.224 13.231 3.795 1.00 0.00 N ATOM 406 CA TRP B 27 2.842 13.312 4.239 1.00 0.00 C ATOM 407 C TRP B 27 2.452 12.047 4.981 1.00 0.00 C ATOM 408 O TRP B 27 1.449 12.069 5.729 1.00 0.00 O ATOM 409 CB TRP B 27 1.931 13.536 3.021 1.00 0.00 C ATOM 410 CG TRP B 27 2.253 12.640 1.852 1.00 0.00 C ATOM 411 CD1 TRP B 27 3.374 12.687 1.068 1.00 0.00 C ATOM 412 CD2 TRP B 27 1.441 11.589 1.319 1.00 0.00 C ATOM 413 NE1 TRP B 27 3.325 11.710 0.108 1.00 0.00 N ATOM 414 CE2 TRP B 27 2.143 11.027 0.232 1.00 0.00 C ATOM 415 CE3 TRP B 27 0.193 11.058 1.656 1.00 0.00 C ATOM 416 CZ2 TRP B 27 1.637 9.966 -0.514 1.00 0.00 C ATOM 417 CZ3 TRP B 27 -0.308 10.007 0.912 1.00 0.00 C ATOM 418 CH2 TRP B 27 0.414 9.470 -0.162 1.00 0.00 C ATOM 419 OXT TRP B 27 3.157 11.038 4.817 1.00 0.00 O ATOM 0 H TRP B 27 4.410 12.464 3.149 1.00 0.00 H new ATOM 0 HA TRP B 27 2.728 14.151 4.926 1.00 0.00 H new ATOM 0 HB2 TRP B 27 0.895 13.373 3.318 1.00 0.00 H new ATOM 0 HB3 TRP B 27 2.012 14.576 2.704 1.00 0.00 H new ATOM 0 HD1 TRP B 27 4.182 13.393 1.189 1.00 0.00 H new ATOM 0 HE1 TRP B 27 4.049 11.522 -0.585 1.00 0.00 H new ATOM 0 HE3 TRP B 27 -0.370 11.462 2.484 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 2.192 9.550 -1.342 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -1.273 9.592 1.163 1.00 0.00 H new ATOM 0 HH2 TRP B 27 -0.005 8.647 -0.723 1.00 0.00 H new ATOM 445 N ASP A 5 -4.815 -1.474 -10.346 1.00 0.00 N ATOM 446 CA ASP A 5 -4.681 -2.832 -9.835 1.00 0.00 C ATOM 447 C ASP A 5 -3.851 -2.815 -8.564 1.00 0.00 C ATOM 448 O ASP A 5 -4.257 -3.341 -7.538 1.00 0.00 O ATOM 449 CB ASP A 5 -4.038 -3.741 -10.885 1.00 0.00 C ATOM 450 CG ASP A 5 -3.665 -5.104 -10.333 1.00 0.00 C ATOM 451 OD1 ASP A 5 -4.551 -5.806 -9.802 1.00 0.00 O ATOM 452 OD2 ASP A 5 -2.480 -5.482 -10.426 1.00 0.00 O ATOM 0 HA ASP A 5 -5.671 -3.227 -9.609 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.727 -3.868 -11.720 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.145 -3.257 -11.280 1.00 0.00 H new ATOM 457 N LEU A 6 -2.695 -2.176 -8.627 1.00 0.00 N ATOM 458 CA LEU A 6 -1.836 -2.074 -7.459 1.00 0.00 C ATOM 459 C LEU A 6 -2.500 -1.208 -6.395 1.00 0.00 C ATOM 460 O LEU A 6 -2.731 -1.650 -5.282 1.00 0.00 O ATOM 461 CB LEU A 6 -0.469 -1.492 -7.846 1.00 0.00 C ATOM 462 CG LEU A 6 0.393 -0.994 -6.678 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.581 -2.083 -5.633 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.744 -0.510 -7.182 1.00 0.00 C ATOM 0 H LEU A 6 -2.332 -1.724 -9.466 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.681 -3.073 -7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.090 -2.254 -8.388 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.629 -0.663 -8.536 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.128 -0.159 -6.209 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.196 -1.702 -4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.391 -2.386 -5.244 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.074 -2.942 -6.088 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.342 -0.160 -6.341 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.262 -1.330 -7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.597 0.308 -7.888 1.00 0.00 H new ATOM 476 N GLN A 7 -2.802 0.025 -6.757 1.00 0.00 N ATOM 477 CA GLN A 7 -3.430 0.972 -5.846 1.00 0.00 C ATOM 478 C GLN A 7 -4.867 0.572 -5.511 1.00 0.00 C ATOM 479 O GLN A 7 -5.253 0.489 -4.345 1.00 0.00 O ATOM 480 CB GLN A 7 -3.401 2.361 -6.503 1.00 0.00 C ATOM 481 CG GLN A 7 -3.981 3.502 -5.666 1.00 0.00 C ATOM 482 CD GLN A 7 -5.500 3.530 -5.642 1.00 0.00 C ATOM 483 OE1 GLN A 7 -6.154 3.526 -6.683 1.00 0.00 O ATOM 484 NE2 GLN A 7 -6.073 3.555 -4.449 1.00 0.00 N ATOM 0 H GLN A 7 -2.621 0.400 -7.688 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.878 0.981 -4.906 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.368 2.605 -6.750 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.950 2.309 -7.444 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.612 3.415 -4.644 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.615 4.451 -6.058 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.498 3.557 -3.607 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.090 3.572 -4.372 1.00 0.00 H new ATOM 493 N THR A 8 -5.657 0.390 -6.549 1.00 0.00 N ATOM 494 CA THR A 8 -7.070 0.076 -6.415 1.00 0.00 C ATOM 495 C THR A 8 -7.361 -1.295 -5.790 1.00 0.00 C ATOM 496 O THR A 8 -8.217 -1.404 -4.913 1.00 0.00 O ATOM 497 CB THR A 8 -7.736 0.178 -7.795 1.00 0.00 C ATOM 498 OG1 THR A 8 -7.509 1.491 -8.328 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.228 -0.095 -7.730 1.00 0.00 C ATOM 0 H THR A 8 -5.338 0.455 -7.516 1.00 0.00 H new ATOM 0 HA THR A 8 -7.486 0.805 -5.719 1.00 0.00 H new ATOM 0 HB THR A 8 -7.293 -0.580 -8.441 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.082 2.051 -7.647 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.657 -0.012 -8.729 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.397 -1.101 -7.345 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.702 0.631 -7.070 1.00 0.00 H new ATOM 507 N LEU A 9 -6.693 -2.343 -6.250 1.00 0.00 N ATOM 508 CA LEU A 9 -6.966 -3.681 -5.731 1.00 0.00 C ATOM 509 C LEU A 9 -6.202 -4.001 -4.443 1.00 0.00 C ATOM 510 O LEU A 9 -6.024 -5.169 -4.110 1.00 0.00 O ATOM 511 CB LEU A 9 -6.672 -4.737 -6.797 1.00 0.00 C ATOM 512 CG LEU A 9 -7.825 -5.696 -7.096 1.00 0.00 C ATOM 513 CD1 LEU A 9 -9.021 -4.936 -7.648 1.00 0.00 C ATOM 514 CD2 LEU A 9 -7.380 -6.772 -8.074 1.00 0.00 C ATOM 0 H LEU A 9 -5.970 -2.299 -6.968 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.026 -3.701 -5.476 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.393 -4.230 -7.721 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.808 -5.320 -6.480 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.124 -6.178 -6.165 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.832 -5.634 -7.855 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.354 -4.200 -6.916 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.736 -4.428 -8.569 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.212 -7.446 -8.276 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.056 -6.306 -9.005 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.553 -7.336 -7.643 1.00 0.00 H new ATOM 526 N CYS A 10 -5.788 -2.990 -3.691 1.00 0.00 N ATOM 527 CA CYS A 10 -5.092 -3.241 -2.429 1.00 0.00 C ATOM 528 C CYS A 10 -6.054 -3.863 -1.418 1.00 0.00 C ATOM 529 O CYS A 10 -5.649 -4.628 -0.541 1.00 0.00 O ATOM 530 CB CYS A 10 -4.474 -1.961 -1.856 1.00 0.00 C ATOM 531 SG CYS A 10 -2.762 -1.641 -2.394 1.00 0.00 S ATOM 0 H CYS A 10 -5.917 -2.005 -3.923 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.277 -3.937 -2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.096 -1.113 -2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.495 -2.018 -0.768 1.00 0.00 H new ATOM 536 N CYS A 11 -7.334 -3.526 -1.549 1.00 0.00 N ATOM 537 CA CYS A 11 -8.365 -4.045 -0.659 1.00 0.00 C ATOM 538 C CYS A 11 -8.813 -5.450 -1.069 1.00 0.00 C ATOM 539 O CYS A 11 -9.069 -6.301 -0.222 1.00 0.00 O ATOM 540 CB CYS A 11 -9.579 -3.113 -0.649 1.00 0.00 C ATOM 541 SG CYS A 11 -9.251 -1.463 0.045 1.00 0.00 S ATOM 0 H CYS A 11 -7.682 -2.892 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.931 -4.099 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.943 -2.999 -1.670 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.378 -3.583 -0.076 1.00 0.00 H new ATOM 546 N THR A 12 -8.949 -5.673 -2.367 1.00 0.00 N ATOM 547 CA THR A 12 -9.414 -6.956 -2.878 1.00 0.00 C ATOM 548 C THR A 12 -8.292 -7.990 -3.012 1.00 0.00 C ATOM 549 O THR A 12 -8.467 -9.153 -2.646 1.00 0.00 O ATOM 550 CB THR A 12 -10.082 -6.766 -4.251 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.868 -5.567 -4.239 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.967 -7.954 -4.599 1.00 0.00 C ATOM 0 H THR A 12 -8.744 -4.981 -3.088 1.00 0.00 H new ATOM 0 HA THR A 12 -10.129 -7.337 -2.149 1.00 0.00 H new ATOM 0 HB THR A 12 -9.300 -6.690 -5.006 1.00 0.00 H new ATOM 0 HG1 THR A 12 -11.292 -5.445 -5.114 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.426 -7.792 -5.574 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.363 -8.861 -4.628 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.746 -8.061 -3.844 1.00 0.00 H new ATOM 560 N ASP A 13 -7.167 -7.566 -3.569 1.00 0.00 N ATOM 561 CA ASP A 13 -6.025 -8.451 -3.799 1.00 0.00 C ATOM 562 C ASP A 13 -5.082 -8.480 -2.599 1.00 0.00 C ATOM 563 O ASP A 13 -4.706 -9.549 -2.116 1.00 0.00 O ATOM 564 CB ASP A 13 -5.285 -7.969 -5.054 1.00 0.00 C ATOM 565 CG ASP A 13 -4.205 -8.911 -5.546 1.00 0.00 C ATOM 566 OD1 ASP A 13 -3.183 -9.075 -4.853 1.00 0.00 O ATOM 567 OD2 ASP A 13 -4.360 -9.446 -6.665 1.00 0.00 O ATOM 0 H ASP A 13 -7.016 -6.605 -3.874 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.386 -9.469 -3.941 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.011 -7.819 -5.853 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.836 -6.998 -4.845 1.00 0.00 H new ATOM 572 N GLY A 14 -4.700 -7.305 -2.123 1.00 0.00 N ATOM 573 CA GLY A 14 -3.790 -7.218 -0.996 1.00 0.00 C ATOM 574 C GLY A 14 -2.424 -6.751 -1.442 1.00 0.00 C ATOM 575 O GLY A 14 -1.884 -7.262 -2.421 1.00 0.00 O ATOM 0 H GLY A 14 -5.004 -6.406 -2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.190 -6.528 -0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.707 -8.192 -0.515 1.00 0.00 H new ATOM 579 N CYS A 15 -1.870 -5.765 -0.757 1.00 0.00 N ATOM 580 CA CYS A 15 -0.577 -5.222 -1.138 1.00 0.00 C ATOM 581 C CYS A 15 0.453 -5.349 -0.021 1.00 0.00 C ATOM 582 O CYS A 15 0.166 -5.080 1.143 1.00 0.00 O ATOM 583 CB CYS A 15 -0.742 -3.754 -1.535 1.00 0.00 C ATOM 584 SG CYS A 15 -2.006 -3.478 -2.821 1.00 0.00 S ATOM 0 H CYS A 15 -2.292 -5.326 0.061 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.206 -5.801 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.005 -3.175 -0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.215 -3.374 -1.892 1.00 0.00 H new ATOM 589 N SER A 16 1.663 -5.741 -0.391 1.00 0.00 N ATOM 590 CA SER A 16 2.752 -5.878 0.558 1.00 0.00 C ATOM 591 C SER A 16 3.450 -4.533 0.711 1.00 0.00 C ATOM 592 O SER A 16 3.272 -3.646 -0.125 1.00 0.00 O ATOM 593 CB SER A 16 3.743 -6.948 0.080 1.00 0.00 C ATOM 594 OG SER A 16 4.795 -7.135 1.015 1.00 0.00 O ATOM 0 H SER A 16 1.914 -5.971 -1.352 1.00 0.00 H new ATOM 0 HA SER A 16 2.357 -6.191 1.524 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.217 -7.891 -0.072 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.159 -6.656 -0.884 1.00 0.00 H new ATOM 0 HG SER A 16 4.780 -8.058 1.344 1.00 0.00 H new ATOM 600 N MET A 17 4.239 -4.380 1.766 1.00 0.00 N ATOM 601 CA MET A 17 4.961 -3.132 2.011 1.00 0.00 C ATOM 602 C MET A 17 5.816 -2.777 0.797 1.00 0.00 C ATOM 603 O MET A 17 5.968 -1.606 0.448 1.00 0.00 O ATOM 604 CB MET A 17 5.838 -3.233 3.268 1.00 0.00 C ATOM 605 CG MET A 17 5.070 -3.569 4.541 1.00 0.00 C ATOM 606 SD MET A 17 4.487 -5.278 4.595 1.00 0.00 S ATOM 607 CE MET A 17 6.040 -6.173 4.573 1.00 0.00 C ATOM 0 H MET A 17 4.397 -5.103 2.468 1.00 0.00 H new ATOM 0 HA MET A 17 4.228 -2.342 2.177 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.600 -3.995 3.105 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.359 -2.286 3.411 1.00 0.00 H new ATOM 0 HG2 MET A 17 5.711 -3.384 5.403 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.215 -2.898 4.629 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.883 -7.183 4.951 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.417 -6.223 3.551 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.766 -5.658 5.203 1.00 0.00 H new ATOM 617 N THR A 18 6.347 -3.804 0.140 1.00 0.00 N ATOM 618 CA THR A 18 7.164 -3.630 -1.052 1.00 0.00 C ATOM 619 C THR A 18 6.360 -2.948 -2.163 1.00 0.00 C ATOM 620 O THR A 18 6.882 -2.122 -2.911 1.00 0.00 O ATOM 621 CB THR A 18 7.685 -4.989 -1.553 1.00 0.00 C ATOM 622 OG1 THR A 18 8.181 -5.750 -0.442 1.00 0.00 O ATOM 623 CG2 THR A 18 8.794 -4.807 -2.579 1.00 0.00 C ATOM 0 H THR A 18 6.222 -4.777 0.420 1.00 0.00 H new ATOM 0 HA THR A 18 8.012 -2.998 -0.789 1.00 0.00 H new ATOM 0 HB THR A 18 6.860 -5.518 -2.030 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.511 -6.616 -0.760 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.143 -5.784 -2.915 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.412 -4.245 -3.431 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.622 -4.262 -2.126 1.00 0.00 H new ATOM 631 N ASP A 19 5.078 -3.289 -2.241 1.00 0.00 N ATOM 632 CA ASP A 19 4.178 -2.708 -3.233 1.00 0.00 C ATOM 633 C ASP A 19 4.021 -1.213 -2.991 1.00 0.00 C ATOM 634 O ASP A 19 4.074 -0.407 -3.922 1.00 0.00 O ATOM 635 CB ASP A 19 2.801 -3.375 -3.163 1.00 0.00 C ATOM 636 CG ASP A 19 2.785 -4.787 -3.710 1.00 0.00 C ATOM 637 OD1 ASP A 19 2.928 -4.958 -4.936 1.00 0.00 O ATOM 638 OD2 ASP A 19 2.595 -5.734 -2.915 1.00 0.00 O ATOM 0 H ASP A 19 4.635 -3.970 -1.624 1.00 0.00 H new ATOM 0 HA ASP A 19 4.609 -2.874 -4.220 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.467 -3.392 -2.126 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.085 -2.770 -3.719 1.00 0.00 H new ATOM 643 N LEU A 20 3.827 -0.852 -1.727 1.00 0.00 N ATOM 644 CA LEU A 20 3.655 0.547 -1.344 1.00 0.00 C ATOM 645 C LEU A 20 4.922 1.353 -1.615 1.00 0.00 C ATOM 646 O LEU A 20 4.852 2.554 -1.883 1.00 0.00 O ATOM 647 CB LEU A 20 3.271 0.683 0.135 1.00 0.00 C ATOM 648 CG LEU A 20 1.893 0.135 0.536 1.00 0.00 C ATOM 649 CD1 LEU A 20 0.948 0.071 -0.655 1.00 0.00 C ATOM 650 CD2 LEU A 20 2.027 -1.227 1.194 1.00 0.00 C ATOM 0 H LEU A 20 3.785 -1.509 -0.948 1.00 0.00 H new ATOM 0 HA LEU A 20 2.843 0.944 -1.954 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.028 0.175 0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.310 1.739 0.402 1.00 0.00 H new ATOM 0 HG LEU A 20 1.461 0.826 1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.017 -0.321 -0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.814 1.071 -1.067 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.369 -0.583 -1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.039 -1.597 1.470 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.493 -1.923 0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.645 -1.140 2.088 1.00 0.00 H new ATOM 662 N SER A 21 6.071 0.687 -1.542 1.00 0.00 N ATOM 663 CA SER A 21 7.361 1.333 -1.775 1.00 0.00 C ATOM 664 C SER A 21 7.379 2.051 -3.123 1.00 0.00 C ATOM 665 O SER A 21 7.914 3.152 -3.245 1.00 0.00 O ATOM 666 CB SER A 21 8.487 0.296 -1.736 1.00 0.00 C ATOM 667 OG SER A 21 8.387 -0.536 -0.592 1.00 0.00 O ATOM 0 H SER A 21 6.136 -0.307 -1.322 1.00 0.00 H new ATOM 0 HA SER A 21 7.515 2.068 -0.985 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.451 -0.316 -2.637 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.451 0.804 -1.735 1.00 0.00 H new ATOM 0 HG SER A 21 9.199 -1.079 -0.510 1.00 0.00 H new ATOM 673 N ALA A 22 6.790 1.415 -4.130 1.00 0.00 N ATOM 674 CA ALA A 22 6.734 1.976 -5.473 1.00 0.00 C ATOM 675 C ALA A 22 5.798 3.181 -5.549 1.00 0.00 C ATOM 676 O ALA A 22 6.046 4.119 -6.304 1.00 0.00 O ATOM 677 CB ALA A 22 6.301 0.911 -6.468 1.00 0.00 C ATOM 0 H ALA A 22 6.342 0.503 -4.039 1.00 0.00 H new ATOM 0 HA ALA A 22 7.736 2.322 -5.727 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.263 1.342 -7.468 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.016 0.088 -6.454 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.314 0.538 -6.195 1.00 0.00 H new ATOM 683 N LEU A 23 4.718 3.146 -4.776 1.00 0.00 N ATOM 684 CA LEU A 23 3.741 4.231 -4.775 1.00 0.00 C ATOM 685 C LEU A 23 4.286 5.483 -4.089 1.00 0.00 C ATOM 686 O LEU A 23 4.093 6.596 -4.572 1.00 0.00 O ATOM 687 CB LEU A 23 2.439 3.777 -4.109 1.00 0.00 C ATOM 688 CG LEU A 23 1.677 2.684 -4.864 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.414 2.293 -4.114 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.334 3.149 -6.272 1.00 0.00 C ATOM 0 H LEU A 23 4.496 2.379 -4.142 1.00 0.00 H new ATOM 0 HA LEU A 23 3.535 4.490 -5.813 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.668 3.414 -3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.786 4.642 -3.994 1.00 0.00 H new ATOM 0 HG LEU A 23 2.320 1.807 -4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.112 1.515 -4.668 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.679 1.918 -3.125 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.232 3.165 -4.010 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.793 2.360 -6.794 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.711 4.042 -6.219 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.252 3.379 -6.813 1.00 0.00 H new ATOM 702 N CYS A 24 4.966 5.296 -2.967 1.00 0.00 N ATOM 703 CA CYS A 24 5.541 6.417 -2.229 1.00 0.00 C ATOM 704 C CYS A 24 6.852 6.868 -2.871 1.00 0.00 C ATOM 705 O CYS A 24 7.269 8.017 -2.720 1.00 0.00 O ATOM 706 CB CYS A 24 5.749 6.033 -0.759 1.00 0.00 C ATOM 707 SG CYS A 24 6.779 7.188 0.202 1.00 0.00 S ATOM 0 H CYS A 24 5.134 4.382 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 24 4.845 7.255 -2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.774 5.954 -0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.205 5.044 -0.719 1.00 0.00 H new