USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 327 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 12 CYS SG : rot 141:sc= -0.457 USER MOD Set 1.2: A 15 CYS SG : rot -72:sc= -2.06! USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.2 K(o=-6.5,f=-7.1) USER MOD Set 1.4: A 34 HIS :FLIP no HD1:sc= 0.534 F(o=-11,f=-6.5) USER MOD Set 1.5: A 35 CYS SG : rot 38:sc= -3.36! USER MOD Set 2.1: A 24 CYS SG : rot -164:sc= 3.91 USER MOD Set 2.2: A 26 THR OG1 : rot 65:sc= 0.867 USER MOD Set 2.3: A 27 CYS SG : rot 131:sc= 0.705 USER MOD Set 2.4: A 50 CYS SG : rot -51:sc= 1.63 USER MOD Set 2.5: A 53 CYS SG : rot 143:sc= -0.444 USER MOD Single : A 8 HIS : no HD1:sc= -3.54! C(o=-3.5!,f=-3.3!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0582 USER MOD Single : A 29 SER OG : rot -60:sc= -0.416 USER MOD Single : A 30 SER OG : rot -159:sc= -0.0715 USER MOD Single : A 31 TYR OH : rot -15:sc= 0.683 USER MOD Single : A 37 ASN : amide:sc= -0.101 K(o=-0.1,f=-2.1!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 90 N HIS A 8 -8.569 5.991 5.929 1.00 0.00 N ATOM 91 CA HIS A 8 -7.198 5.997 6.434 1.00 0.00 C ATOM 92 C HIS A 8 -6.558 7.371 6.229 1.00 0.00 C ATOM 93 O HIS A 8 -7.176 8.398 6.520 1.00 0.00 O ATOM 94 CB HIS A 8 -6.363 4.900 5.759 1.00 0.00 C ATOM 95 CG HIS A 8 -6.653 3.517 6.260 1.00 0.00 C ATOM 96 ND1 HIS A 8 -7.175 3.296 7.511 1.00 0.00 N ATOM 97 CD2 HIS A 8 -6.457 2.328 5.646 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.285 1.981 7.628 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.860 1.355 6.521 1.00 0.00 N ATOM 0 HA HIS A 8 -7.226 5.788 7.503 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.542 4.931 4.684 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.306 5.116 5.912 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -6.058 2.175 4.654 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.668 1.477 8.503 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.841 0.348 6.361 1.00 0.00 H new ATOM 107 N MET A 9 -5.352 7.394 5.680 1.00 0.00 N ATOM 108 CA MET A 9 -4.683 8.652 5.389 1.00 0.00 C ATOM 109 C MET A 9 -5.123 9.176 4.033 1.00 0.00 C ATOM 110 O MET A 9 -5.168 8.429 3.055 1.00 0.00 O ATOM 111 CB MET A 9 -3.165 8.476 5.420 1.00 0.00 C ATOM 112 CG MET A 9 -2.592 8.362 6.821 1.00 0.00 C ATOM 113 SD MET A 9 -0.825 8.715 6.881 1.00 0.00 S ATOM 114 CE MET A 9 -0.834 10.344 7.621 1.00 0.00 C ATOM 0 H MET A 9 -4.820 6.561 5.429 1.00 0.00 H new ATOM 0 HA MET A 9 -4.960 9.376 6.155 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.900 7.582 4.855 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.700 9.322 4.915 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.119 9.051 7.482 1.00 0.00 H new ATOM 0 HG3 MET A 9 -2.771 7.356 7.201 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.190 10.702 7.725 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.395 11.029 6.985 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.303 10.295 8.604 1.00 0.00 H new ATOM 124 N GLU A 10 -5.494 10.446 3.983 1.00 0.00 N ATOM 125 CA GLU A 10 -5.969 11.049 2.745 1.00 0.00 C ATOM 126 C GLU A 10 -4.810 11.280 1.778 1.00 0.00 C ATOM 127 O GLU A 10 -5.016 11.455 0.574 1.00 0.00 O ATOM 128 CB GLU A 10 -6.700 12.365 3.026 1.00 0.00 C ATOM 129 CG GLU A 10 -5.969 13.283 3.992 1.00 0.00 C ATOM 130 CD GLU A 10 -6.417 13.096 5.425 1.00 0.00 C ATOM 131 OE1 GLU A 10 -7.375 13.778 5.853 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.816 12.262 6.131 1.00 0.00 O ATOM 0 H GLU A 10 -5.476 11.079 4.783 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.673 10.358 2.282 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.853 12.892 2.084 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.687 12.141 3.430 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.897 13.097 3.923 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.132 14.319 3.697 1.00 0.00 H new ATOM 139 N PHE A 11 -3.591 11.188 2.295 1.00 0.00 N ATOM 140 CA PHE A 11 -2.401 11.292 1.468 1.00 0.00 C ATOM 141 C PHE A 11 -1.413 10.195 1.827 1.00 0.00 C ATOM 142 O PHE A 11 -1.588 9.480 2.811 1.00 0.00 O ATOM 143 CB PHE A 11 -1.721 12.661 1.631 1.00 0.00 C ATOM 144 CG PHE A 11 -1.388 13.010 3.055 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.299 13.680 3.851 1.00 0.00 C ATOM 146 CD2 PHE A 11 -0.163 12.658 3.598 1.00 0.00 C ATOM 147 CE1 PHE A 11 -1.996 13.991 5.161 1.00 0.00 C ATOM 148 CE2 PHE A 11 0.146 12.967 4.905 1.00 0.00 C ATOM 149 CZ PHE A 11 -0.772 13.635 5.689 1.00 0.00 C ATOM 0 H PHE A 11 -3.403 11.041 3.287 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.713 11.182 0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.805 12.673 1.040 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.374 13.431 1.222 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.258 13.963 3.443 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.559 12.135 2.989 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.717 14.513 5.773 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.105 12.687 5.315 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.533 13.879 6.714 1.00 0.00 H new ATOM 159 N CYS A 12 -0.339 10.131 1.070 1.00 0.00 N ATOM 160 CA CYS A 12 0.737 9.199 1.334 1.00 0.00 C ATOM 161 C CYS A 12 1.562 9.674 2.521 1.00 0.00 C ATOM 162 O CYS A 12 2.032 10.807 2.534 1.00 0.00 O ATOM 163 CB CYS A 12 1.621 9.116 0.103 1.00 0.00 C ATOM 164 SG CYS A 12 2.393 7.518 -0.194 1.00 0.00 S ATOM 0 H CYS A 12 -0.187 10.724 0.254 1.00 0.00 H new ATOM 0 HA CYS A 12 0.322 8.218 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.023 9.378 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.405 9.868 0.190 1.00 0.00 H new ATOM 0 HG CYS A 12 2.383 7.262 -1.468 1.00 0.00 H new ATOM 170 N ARG A 13 1.771 8.801 3.491 1.00 0.00 N ATOM 171 CA ARG A 13 2.572 9.148 4.663 1.00 0.00 C ATOM 172 C ARG A 13 4.030 9.388 4.271 1.00 0.00 C ATOM 173 O ARG A 13 4.813 9.936 5.046 1.00 0.00 O ATOM 174 CB ARG A 13 2.497 8.035 5.701 1.00 0.00 C ATOM 175 CG ARG A 13 2.834 8.490 7.110 1.00 0.00 C ATOM 176 CD ARG A 13 3.432 7.356 7.925 1.00 0.00 C ATOM 177 NE ARG A 13 2.541 6.196 7.985 1.00 0.00 N ATOM 178 CZ ARG A 13 2.486 5.348 9.013 1.00 0.00 C ATOM 179 NH1 ARG A 13 3.301 5.498 10.051 1.00 0.00 N ATOM 180 NH2 ARG A 13 1.612 4.350 8.994 1.00 0.00 N ATOM 0 H ARG A 13 1.402 7.850 3.495 1.00 0.00 H new ATOM 0 HA ARG A 13 2.168 10.066 5.090 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.492 7.613 5.696 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.180 7.236 5.414 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.538 9.322 7.068 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.933 8.859 7.601 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.385 7.059 7.488 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.640 7.706 8.936 1.00 0.00 H new ATOM 0 HE ARG A 13 1.924 6.026 7.191 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.973 6.265 10.065 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.254 4.846 10.834 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.987 4.235 8.196 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.565 3.698 9.777 1.00 0.00 H new ATOM 194 N VAL A 14 4.395 8.914 3.090 1.00 0.00 N ATOM 195 CA VAL A 14 5.764 9.021 2.614 1.00 0.00 C ATOM 196 C VAL A 14 5.929 10.182 1.636 1.00 0.00 C ATOM 197 O VAL A 14 6.739 11.079 1.857 1.00 0.00 O ATOM 198 CB VAL A 14 6.215 7.708 1.939 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.655 7.805 1.458 1.00 0.00 C ATOM 200 CG2 VAL A 14 6.055 6.545 2.900 1.00 0.00 C ATOM 0 H VAL A 14 3.759 8.450 2.442 1.00 0.00 H new ATOM 0 HA VAL A 14 6.392 9.211 3.484 1.00 0.00 H new ATOM 0 HB VAL A 14 5.582 7.538 1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.945 6.866 0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.743 8.616 0.735 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.310 8.003 2.307 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.376 5.624 2.413 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.665 6.719 3.786 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.009 6.455 3.192 1.00 0.00 H new ATOM 210 N CYS A 15 5.226 10.115 0.513 1.00 0.00 N ATOM 211 CA CYS A 15 5.406 11.096 -0.547 1.00 0.00 C ATOM 212 C CYS A 15 4.314 12.173 -0.531 1.00 0.00 C ATOM 213 O CYS A 15 4.379 13.135 -1.295 1.00 0.00 O ATOM 214 CB CYS A 15 5.439 10.383 -1.900 1.00 0.00 C ATOM 215 SG CYS A 15 3.801 9.954 -2.558 1.00 0.00 S ATOM 0 H CYS A 15 4.530 9.396 0.314 1.00 0.00 H new ATOM 0 HA CYS A 15 6.354 11.606 -0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.952 11.020 -2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.029 9.472 -1.803 1.00 0.00 H new ATOM 0 HG CYS A 15 3.303 8.968 -1.873 1.00 0.00 H new ATOM 220 N LYS A 16 3.322 12.002 0.347 1.00 0.00 N ATOM 221 CA LYS A 16 2.220 12.955 0.511 1.00 0.00 C ATOM 222 C LYS A 16 1.274 12.960 -0.690 1.00 0.00 C ATOM 223 O LYS A 16 0.322 13.738 -0.729 1.00 0.00 O ATOM 224 CB LYS A 16 2.748 14.368 0.777 1.00 0.00 C ATOM 225 CG LYS A 16 3.316 14.551 2.176 1.00 0.00 C ATOM 226 CD LYS A 16 4.662 15.253 2.139 1.00 0.00 C ATOM 227 CE LYS A 16 5.809 14.262 2.024 1.00 0.00 C ATOM 228 NZ LYS A 16 7.105 14.941 1.766 1.00 0.00 N ATOM 0 H LYS A 16 3.260 11.195 0.967 1.00 0.00 H new ATOM 0 HA LYS A 16 1.648 12.625 1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.522 14.601 0.046 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.940 15.084 0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.618 15.130 2.781 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.424 13.579 2.657 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.690 15.942 1.295 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.786 15.850 3.042 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.880 13.681 2.944 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.601 13.558 1.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.861 14.230 1.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.046 15.475 0.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.317 15.594 2.547 1.00 0.00 H new ATOM 242 N ASP A 17 1.500 12.066 -1.643 1.00 0.00 N ATOM 243 CA ASP A 17 0.627 11.967 -2.809 1.00 0.00 C ATOM 244 C ASP A 17 -0.601 11.126 -2.490 1.00 0.00 C ATOM 245 O ASP A 17 -0.491 10.075 -1.862 1.00 0.00 O ATOM 246 CB ASP A 17 1.378 11.376 -4.003 1.00 0.00 C ATOM 247 CG ASP A 17 0.513 11.261 -5.240 1.00 0.00 C ATOM 248 OD1 ASP A 17 -0.259 10.290 -5.342 1.00 0.00 O ATOM 249 OD2 ASP A 17 0.604 12.141 -6.119 1.00 0.00 O ATOM 0 H ASP A 17 2.274 11.402 -1.634 1.00 0.00 H new ATOM 0 HA ASP A 17 0.301 12.973 -3.072 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.244 11.999 -4.227 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.756 10.389 -3.736 1.00 0.00 H new ATOM 254 N GLY A 18 -1.772 11.621 -2.871 1.00 0.00 N ATOM 255 CA GLY A 18 -3.007 10.928 -2.563 1.00 0.00 C ATOM 256 C GLY A 18 -3.693 10.375 -3.797 1.00 0.00 C ATOM 257 O GLY A 18 -4.922 10.338 -3.868 1.00 0.00 O ATOM 0 H GLY A 18 -1.888 12.492 -3.389 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.798 10.111 -1.872 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.685 11.612 -2.052 1.00 0.00 H new ATOM 261 N GLY A 19 -2.903 9.974 -4.782 1.00 0.00 N ATOM 262 CA GLY A 19 -3.464 9.430 -5.999 1.00 0.00 C ATOM 263 C GLY A 19 -3.707 7.941 -5.898 1.00 0.00 C ATOM 264 O GLY A 19 -4.734 7.502 -5.375 1.00 0.00 O ATOM 0 H GLY A 19 -1.884 10.016 -4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.403 9.936 -6.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.788 9.631 -6.830 1.00 0.00 H new ATOM 268 N GLU A 20 -2.732 7.162 -6.339 1.00 0.00 N ATOM 269 CA GLU A 20 -2.797 5.708 -6.257 1.00 0.00 C ATOM 270 C GLU A 20 -2.410 5.249 -4.856 1.00 0.00 C ATOM 271 O GLU A 20 -1.340 4.677 -4.651 1.00 0.00 O ATOM 272 CB GLU A 20 -1.853 5.091 -7.289 1.00 0.00 C ATOM 273 CG GLU A 20 -2.314 3.748 -7.824 1.00 0.00 C ATOM 274 CD GLU A 20 -1.675 3.416 -9.154 1.00 0.00 C ATOM 275 OE1 GLU A 20 -0.436 3.257 -9.204 1.00 0.00 O ATOM 276 OE2 GLU A 20 -2.405 3.328 -10.163 1.00 0.00 O ATOM 0 H GLU A 20 -1.875 7.517 -6.763 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.816 5.382 -6.466 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.741 5.784 -8.123 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.867 4.972 -6.839 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.073 2.968 -7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.398 3.755 -7.935 1.00 0.00 H new ATOM 283 N LEU A 21 -3.248 5.562 -3.883 1.00 0.00 N ATOM 284 CA LEU A 21 -2.921 5.286 -2.496 1.00 0.00 C ATOM 285 C LEU A 21 -3.097 3.813 -2.172 1.00 0.00 C ATOM 286 O LEU A 21 -4.188 3.251 -2.306 1.00 0.00 O ATOM 287 CB LEU A 21 -3.780 6.133 -1.554 1.00 0.00 C ATOM 288 CG LEU A 21 -3.179 7.486 -1.169 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.164 8.282 -0.333 1.00 0.00 C ATOM 290 CD2 LEU A 21 -1.873 7.303 -0.414 1.00 0.00 C ATOM 0 H LEU A 21 -4.155 6.005 -4.027 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.873 5.549 -2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.748 6.304 -2.025 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.964 5.562 -0.644 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.969 8.039 -2.085 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.722 9.242 -0.067 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.076 8.449 -0.906 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.402 7.728 0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.465 8.279 -0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.055 6.729 0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.161 6.769 -1.043 1.00 0.00 H new ATOM 302 N LEU A 22 -1.998 3.198 -1.776 1.00 0.00 N ATOM 303 CA LEU A 22 -1.981 1.794 -1.410 1.00 0.00 C ATOM 304 C LEU A 22 -2.022 1.662 0.104 1.00 0.00 C ATOM 305 O LEU A 22 -1.009 1.842 0.777 1.00 0.00 O ATOM 306 CB LEU A 22 -0.722 1.126 -1.964 1.00 0.00 C ATOM 307 CG LEU A 22 -0.923 -0.287 -2.509 1.00 0.00 C ATOM 308 CD1 LEU A 22 -1.790 -0.261 -3.759 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.423 -0.933 -2.800 1.00 0.00 C ATOM 0 H LEU A 22 -1.091 3.658 -1.699 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.855 1.300 -1.835 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.318 1.751 -2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.029 1.091 -1.175 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.437 -0.882 -1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.921 -1.277 -4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.764 0.166 -3.518 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.307 0.347 -4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.267 -1.940 -3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.960 -0.338 -3.539 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.008 -0.985 -1.882 1.00 0.00 H new ATOM 321 N CYS A 23 -3.217 1.482 0.639 1.00 0.00 N ATOM 322 CA CYS A 23 -3.406 1.442 2.078 1.00 0.00 C ATOM 323 C CYS A 23 -3.628 0.015 2.559 1.00 0.00 C ATOM 324 O CYS A 23 -4.299 -0.774 1.889 1.00 0.00 O ATOM 325 CB CYS A 23 -4.598 2.317 2.465 1.00 0.00 C ATOM 326 SG CYS A 23 -5.284 3.267 1.087 1.00 0.00 S ATOM 0 H CYS A 23 -4.073 1.361 0.097 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.504 1.825 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.381 1.684 2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.291 3.006 3.252 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.289 3.976 1.507 1.00 0.00 H new ATOM 332 N CYS A 24 -3.101 -0.296 3.743 1.00 0.00 N ATOM 333 CA CYS A 24 -3.291 -1.605 4.343 1.00 0.00 C ATOM 334 C CYS A 24 -4.775 -1.853 4.593 1.00 0.00 C ATOM 335 O CYS A 24 -5.542 -0.918 4.838 1.00 0.00 O ATOM 336 CB CYS A 24 -2.498 -1.715 5.661 1.00 0.00 C ATOM 337 SG CYS A 24 -2.734 -3.288 6.568 1.00 0.00 S ATOM 0 H CYS A 24 -2.539 0.346 4.302 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.918 -2.364 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.437 -1.594 5.442 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.786 -0.889 6.312 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.305 -3.154 7.788 1.00 0.00 H new ATOM 342 N ASP A 25 -5.172 -3.111 4.544 1.00 0.00 N ATOM 343 CA ASP A 25 -6.555 -3.486 4.803 1.00 0.00 C ATOM 344 C ASP A 25 -6.864 -3.346 6.290 1.00 0.00 C ATOM 345 O ASP A 25 -8.022 -3.345 6.701 1.00 0.00 O ATOM 346 CB ASP A 25 -6.815 -4.924 4.344 1.00 0.00 C ATOM 347 CG ASP A 25 -8.259 -5.354 4.539 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.174 -4.569 4.206 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.485 -6.485 5.023 1.00 0.00 O ATOM 0 H ASP A 25 -4.556 -3.895 4.327 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.208 -2.819 4.240 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.553 -5.017 3.290 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.162 -5.600 4.896 1.00 0.00 H new ATOM 354 N THR A 26 -5.824 -3.183 7.091 1.00 0.00 N ATOM 355 CA THR A 26 -6.000 -3.026 8.522 1.00 0.00 C ATOM 356 C THR A 26 -5.462 -1.686 9.014 1.00 0.00 C ATOM 357 O THR A 26 -6.173 -0.922 9.670 1.00 0.00 O ATOM 358 CB THR A 26 -5.301 -4.158 9.288 1.00 0.00 C ATOM 359 OG1 THR A 26 -4.762 -5.118 8.365 1.00 0.00 O ATOM 360 CG2 THR A 26 -6.271 -4.842 10.235 1.00 0.00 C ATOM 0 H THR A 26 -4.854 -3.156 6.775 1.00 0.00 H new ATOM 0 HA THR A 26 -7.073 -3.064 8.713 1.00 0.00 H new ATOM 0 HB THR A 26 -4.489 -3.727 9.873 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.060 -4.696 7.827 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.756 -5.641 10.768 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.653 -4.115 10.952 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.101 -5.261 9.666 1.00 0.00 H new ATOM 368 N CYS A 27 -4.194 -1.434 8.738 1.00 0.00 N ATOM 369 CA CYS A 27 -3.529 -0.239 9.225 1.00 0.00 C ATOM 370 C CYS A 27 -3.707 0.931 8.265 1.00 0.00 C ATOM 371 O CYS A 27 -3.850 0.742 7.059 1.00 0.00 O ATOM 372 CB CYS A 27 -2.047 -0.538 9.435 1.00 0.00 C ATOM 373 SG CYS A 27 -1.725 -2.233 10.016 1.00 0.00 S ATOM 0 H CYS A 27 -3.602 -2.045 8.176 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.983 0.049 10.173 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.515 -0.376 8.497 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.640 0.169 10.158 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.795 -2.773 9.286 1.00 0.00 H new ATOM 378 N PRO A 28 -3.670 2.166 8.789 1.00 0.00 N ATOM 379 CA PRO A 28 -3.804 3.380 7.977 1.00 0.00 C ATOM 380 C PRO A 28 -2.536 3.695 7.186 1.00 0.00 C ATOM 381 O PRO A 28 -2.145 4.857 7.053 1.00 0.00 O ATOM 382 CB PRO A 28 -4.068 4.467 9.018 1.00 0.00 C ATOM 383 CG PRO A 28 -3.384 3.981 10.248 1.00 0.00 C ATOM 384 CD PRO A 28 -3.498 2.481 10.222 1.00 0.00 C ATOM 0 HA PRO A 28 -4.588 3.286 7.226 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.670 5.429 8.696 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.136 4.604 9.186 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.340 4.293 10.262 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.852 4.392 11.143 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.607 2.005 10.632 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.346 2.134 10.813 1.00 0.00 H new ATOM 392 N SER A 29 -1.888 2.657 6.682 1.00 0.00 N ATOM 393 CA SER A 29 -0.650 2.805 5.943 1.00 0.00 C ATOM 394 C SER A 29 -0.919 3.119 4.476 1.00 0.00 C ATOM 395 O SER A 29 -0.649 2.304 3.599 1.00 0.00 O ATOM 396 CB SER A 29 0.177 1.528 6.060 1.00 0.00 C ATOM 397 OG SER A 29 -0.046 0.885 7.305 1.00 0.00 O ATOM 0 H SER A 29 -2.206 1.692 6.775 1.00 0.00 H new ATOM 0 HA SER A 29 -0.094 3.639 6.371 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.079 0.850 5.246 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.235 1.766 5.955 1.00 0.00 H new ATOM 0 HG SER A 29 0.208 1.488 8.035 1.00 0.00 H new ATOM 403 N SER A 30 -1.440 4.308 4.217 1.00 0.00 N ATOM 404 CA SER A 30 -1.690 4.747 2.857 1.00 0.00 C ATOM 405 C SER A 30 -0.374 5.139 2.187 1.00 0.00 C ATOM 406 O SER A 30 0.180 6.210 2.450 1.00 0.00 O ATOM 407 CB SER A 30 -2.671 5.918 2.863 1.00 0.00 C ATOM 408 OG SER A 30 -3.766 5.655 3.729 1.00 0.00 O ATOM 0 H SER A 30 -1.698 4.986 4.934 1.00 0.00 H new ATOM 0 HA SER A 30 -2.134 3.931 2.287 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.159 6.826 3.183 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.036 6.097 1.852 1.00 0.00 H new ATOM 0 HG SER A 30 -4.523 6.226 3.482 1.00 0.00 H new ATOM 414 N TYR A 31 0.189 4.200 1.443 1.00 0.00 N ATOM 415 CA TYR A 31 1.496 4.381 0.838 1.00 0.00 C ATOM 416 C TYR A 31 1.389 4.343 -0.698 1.00 0.00 C ATOM 417 O TYR A 31 0.349 4.671 -1.266 1.00 0.00 O ATOM 418 CB TYR A 31 2.448 3.276 1.318 1.00 0.00 C ATOM 419 CG TYR A 31 2.800 3.316 2.790 1.00 0.00 C ATOM 420 CD1 TYR A 31 2.987 4.517 3.461 1.00 0.00 C ATOM 421 CD2 TYR A 31 2.980 2.136 3.501 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.341 4.539 4.796 1.00 0.00 C ATOM 423 CE2 TYR A 31 3.328 2.150 4.835 1.00 0.00 C ATOM 424 CZ TYR A 31 3.508 3.351 5.479 1.00 0.00 C ATOM 425 OH TYR A 31 3.858 3.364 6.810 1.00 0.00 O ATOM 0 H TYR A 31 -0.244 3.298 1.243 1.00 0.00 H new ATOM 0 HA TYR A 31 1.887 5.353 1.138 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.996 2.309 1.096 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.370 3.338 0.740 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.854 5.448 2.931 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.845 1.189 2.999 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.486 5.481 5.303 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.459 1.222 5.371 1.00 0.00 H new ATOM 0 HH TYR A 31 4.180 4.257 7.055 1.00 0.00 H new ATOM 435 N HIS A 32 2.430 3.817 -1.338 1.00 0.00 N ATOM 436 CA HIS A 32 2.449 3.560 -2.778 1.00 0.00 C ATOM 437 C HIS A 32 3.182 2.253 -3.017 1.00 0.00 C ATOM 438 O HIS A 32 3.600 1.610 -2.060 1.00 0.00 O ATOM 439 CB HIS A 32 3.156 4.684 -3.544 1.00 0.00 C ATOM 440 CG HIS A 32 2.248 5.754 -4.066 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.275 7.032 -3.582 1.00 0.00 N ATOM 442 CD2 HIS A 32 1.312 5.684 -5.043 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.368 7.712 -4.258 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.755 6.936 -5.162 1.00 0.00 N ATOM 0 H HIS A 32 3.295 3.554 -0.867 1.00 0.00 H new ATOM 0 HA HIS A 32 1.422 3.508 -3.139 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.896 5.143 -2.888 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.700 4.248 -4.382 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.052 4.809 -5.620 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.148 8.758 -4.103 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.020 7.218 -5.811 1.00 0.00 H new ATOM 452 N ILE A 33 3.452 1.915 -4.268 1.00 0.00 N ATOM 453 CA ILE A 33 4.233 0.720 -4.556 1.00 0.00 C ATOM 454 C ILE A 33 5.726 1.006 -4.422 1.00 0.00 C ATOM 455 O ILE A 33 6.542 0.085 -4.345 1.00 0.00 O ATOM 456 CB ILE A 33 3.934 0.145 -5.958 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.190 1.188 -7.049 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.501 -0.356 -6.021 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.309 0.597 -8.438 1.00 0.00 C ATOM 0 H ILE A 33 3.149 2.440 -5.088 1.00 0.00 H new ATOM 0 HA ILE A 33 3.940 -0.030 -3.822 1.00 0.00 H new ATOM 0 HB ILE A 33 4.608 -0.693 -6.136 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.379 1.916 -7.041 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.106 1.730 -6.814 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.300 -0.759 -7.013 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.356 -1.138 -5.275 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.818 0.469 -5.820 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.490 1.395 -9.159 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.139 -0.109 -8.463 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.384 0.080 -8.694 1.00 0.00 H new ATOM 470 N HIS A 34 6.068 2.288 -4.332 1.00 0.00 N ATOM 471 CA HIS A 34 7.457 2.694 -4.149 1.00 0.00 C ATOM 472 C HIS A 34 7.616 3.595 -2.924 1.00 0.00 C ATOM 473 O HIS A 34 8.660 4.217 -2.737 1.00 0.00 O ATOM 474 CB HIS A 34 8.004 3.389 -5.408 1.00 0.00 C ATOM 475 CG HIS A 34 7.229 4.590 -5.875 1.00 0.00 C ATOM 476 ND1 HIS A 34 6.405 5.420 -5.193 1.00 0.00 N flip ATOM 477 CD2 HIS A 34 7.309 5.020 -7.181 1.00 0.00 C flip ATOM 478 CE1 HIS A 34 5.971 6.371 -6.080 1.00 0.00 C flip ATOM 479 NE2 HIS A 34 6.539 6.091 -7.261 1.00 0.00 N flip ATOM 0 H HIS A 34 5.404 3.061 -4.383 1.00 0.00 H new ATOM 0 HA HIS A 34 8.041 1.790 -3.980 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.032 3.695 -5.215 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.035 2.661 -6.219 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.884 4.573 -7.978 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.299 7.190 -5.867 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.395 6.635 -8.112 1.00 0.00 H new ATOM 487 N CYS A 35 6.599 3.629 -2.070 1.00 0.00 N ATOM 488 CA CYS A 35 6.662 4.421 -0.849 1.00 0.00 C ATOM 489 C CYS A 35 6.703 3.510 0.379 1.00 0.00 C ATOM 490 O CYS A 35 6.229 3.860 1.458 1.00 0.00 O ATOM 491 CB CYS A 35 5.489 5.410 -0.785 1.00 0.00 C ATOM 492 SG CYS A 35 5.471 6.601 -2.169 1.00 0.00 S ATOM 0 H CYS A 35 5.725 3.119 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 35 7.582 5.005 -0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.552 4.852 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.536 5.958 0.156 1.00 0.00 H new ATOM 0 HG CYS A 35 5.854 6.005 -3.259 1.00 0.00 H new ATOM 497 N LEU A 36 7.336 2.363 0.204 1.00 0.00 N ATOM 498 CA LEU A 36 7.563 1.418 1.290 1.00 0.00 C ATOM 499 C LEU A 36 9.004 0.927 1.239 1.00 0.00 C ATOM 500 O LEU A 36 9.779 1.371 0.388 1.00 0.00 O ATOM 501 CB LEU A 36 6.605 0.226 1.187 1.00 0.00 C ATOM 502 CG LEU A 36 5.531 0.348 0.109 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.684 -0.749 -0.933 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.147 0.298 0.728 1.00 0.00 C ATOM 0 H LEU A 36 7.709 2.058 -0.695 1.00 0.00 H new ATOM 0 HA LEU A 36 7.378 1.924 2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.189 -0.674 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.116 0.089 2.151 1.00 0.00 H new ATOM 0 HG LEU A 36 5.656 1.311 -0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.908 -0.642 -1.691 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.664 -0.670 -1.403 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.590 -1.723 -0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.395 0.386 -0.056 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.016 -0.649 1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.034 1.121 1.434 1.00 0.00 H new ATOM 516 N ASN A 37 9.347 -0.036 2.090 1.00 0.00 N ATOM 517 CA ASN A 37 10.684 -0.624 2.069 1.00 0.00 C ATOM 518 C ASN A 37 10.812 -1.643 0.929 1.00 0.00 C ATOM 519 O ASN A 37 11.678 -1.491 0.070 1.00 0.00 O ATOM 520 CB ASN A 37 11.036 -1.267 3.418 1.00 0.00 C ATOM 521 CG ASN A 37 12.535 -1.318 3.660 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.317 -0.728 2.914 1.00 0.00 O ATOM 523 ND2 ASN A 37 12.948 -2.029 4.699 1.00 0.00 N ATOM 0 H ASN A 37 8.723 -0.424 2.798 1.00 0.00 H new ATOM 0 HA ASN A 37 11.397 0.181 1.891 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.560 -0.705 4.221 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.630 -2.278 3.453 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.945 -2.102 4.904 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.269 -2.504 5.294 1.00 0.00 H new ATOM 530 N PRO A 38 9.921 -2.658 0.852 1.00 0.00 N ATOM 531 CA PRO A 38 9.913 -3.603 -0.259 1.00 0.00 C ATOM 532 C PRO A 38 9.080 -3.080 -1.432 1.00 0.00 C ATOM 533 O PRO A 38 7.859 -2.950 -1.326 1.00 0.00 O ATOM 534 CB PRO A 38 9.270 -4.843 0.360 1.00 0.00 C ATOM 535 CG PRO A 38 8.341 -4.319 1.408 1.00 0.00 C ATOM 536 CD PRO A 38 8.828 -2.945 1.801 1.00 0.00 C ATOM 0 HA PRO A 38 10.904 -3.787 -0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.732 -5.423 -0.389 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.022 -5.502 0.794 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.321 -4.270 1.026 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.326 -4.982 2.273 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.032 -2.205 1.726 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.182 -2.929 2.832 1.00 0.00 H new ATOM 544 N PRO A 39 9.737 -2.672 -2.527 1.00 0.00 N ATOM 545 CA PRO A 39 9.064 -2.053 -3.671 1.00 0.00 C ATOM 546 C PRO A 39 8.299 -3.064 -4.512 1.00 0.00 C ATOM 547 O PRO A 39 8.835 -4.109 -4.891 1.00 0.00 O ATOM 548 CB PRO A 39 10.210 -1.443 -4.491 1.00 0.00 C ATOM 549 CG PRO A 39 11.416 -1.525 -3.617 1.00 0.00 C ATOM 550 CD PRO A 39 11.188 -2.697 -2.710 1.00 0.00 C ATOM 0 HA PRO A 39 8.321 -1.324 -3.348 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.362 -1.991 -5.421 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.992 -0.410 -4.762 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.320 -1.661 -4.211 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.546 -0.607 -3.044 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.525 -3.631 -3.160 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.719 -2.589 -1.764 1.00 0.00 H new ATOM 558 N LEU A 40 7.056 -2.737 -4.824 1.00 0.00 N ATOM 559 CA LEU A 40 6.225 -3.587 -5.664 1.00 0.00 C ATOM 560 C LEU A 40 6.198 -3.042 -7.084 1.00 0.00 C ATOM 561 O LEU A 40 6.149 -1.830 -7.282 1.00 0.00 O ATOM 562 CB LEU A 40 4.799 -3.675 -5.112 1.00 0.00 C ATOM 563 CG LEU A 40 4.682 -3.681 -3.587 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.236 -3.493 -3.165 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.236 -4.977 -3.013 1.00 0.00 C ATOM 0 H LEU A 40 6.597 -1.883 -4.506 1.00 0.00 H new ATOM 0 HA LEU A 40 6.653 -4.589 -5.669 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.226 -2.833 -5.500 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.334 -4.582 -5.498 1.00 0.00 H new ATOM 0 HG LEU A 40 5.269 -2.851 -3.195 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.171 -3.500 -2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.867 -2.540 -3.545 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.630 -4.304 -3.570 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.144 -4.963 -1.927 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.675 -5.821 -3.413 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.286 -5.077 -3.287 1.00 0.00 H new ATOM 577 N PRO A 41 6.322 -3.915 -8.090 1.00 0.00 N ATOM 578 CA PRO A 41 6.379 -3.490 -9.491 1.00 0.00 C ATOM 579 C PRO A 41 5.019 -3.043 -10.023 1.00 0.00 C ATOM 580 O PRO A 41 4.941 -2.292 -10.993 1.00 0.00 O ATOM 581 CB PRO A 41 6.862 -4.743 -10.230 1.00 0.00 C ATOM 582 CG PRO A 41 6.475 -5.882 -9.354 1.00 0.00 C ATOM 583 CD PRO A 41 6.515 -5.369 -7.940 1.00 0.00 C ATOM 0 HA PRO A 41 7.030 -2.626 -9.624 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.397 -4.825 -11.212 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.940 -4.716 -10.389 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.479 -6.244 -9.607 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.161 -6.720 -9.482 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.731 -5.816 -7.329 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.465 -5.599 -7.457 1.00 0.00 H new ATOM 591 N GLU A 42 3.954 -3.506 -9.384 1.00 0.00 N ATOM 592 CA GLU A 42 2.599 -3.158 -9.796 1.00 0.00 C ATOM 593 C GLU A 42 1.698 -3.014 -8.577 1.00 0.00 C ATOM 594 O GLU A 42 2.047 -3.474 -7.487 1.00 0.00 O ATOM 595 CB GLU A 42 2.041 -4.233 -10.729 1.00 0.00 C ATOM 596 CG GLU A 42 1.964 -3.810 -12.185 1.00 0.00 C ATOM 597 CD GLU A 42 0.941 -4.609 -12.960 1.00 0.00 C ATOM 598 OE1 GLU A 42 -0.253 -4.555 -12.602 1.00 0.00 O ATOM 599 OE2 GLU A 42 1.323 -5.303 -13.929 1.00 0.00 O ATOM 0 H GLU A 42 4.001 -4.126 -8.575 1.00 0.00 H new ATOM 0 HA GLU A 42 2.630 -2.207 -10.327 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.664 -5.124 -10.653 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.043 -4.512 -10.389 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.713 -2.751 -12.241 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.943 -3.930 -12.649 1.00 0.00 H new ATOM 606 N ILE A 43 0.523 -2.428 -8.771 1.00 0.00 N ATOM 607 CA ILE A 43 -0.442 -2.288 -7.689 1.00 0.00 C ATOM 608 C ILE A 43 -1.261 -3.566 -7.533 1.00 0.00 C ATOM 609 O ILE A 43 -1.795 -4.093 -8.509 1.00 0.00 O ATOM 610 CB ILE A 43 -1.404 -1.097 -7.910 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.816 -0.992 -9.379 1.00 0.00 C ATOM 612 CG2 ILE A 43 -0.763 0.198 -7.446 1.00 0.00 C ATOM 613 CD1 ILE A 43 -3.215 -0.449 -9.575 1.00 0.00 C ATOM 0 H ILE A 43 0.216 -2.043 -9.665 1.00 0.00 H new ATOM 0 HA ILE A 43 0.132 -2.099 -6.782 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.301 -1.273 -7.317 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.108 -0.349 -9.902 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.750 -1.978 -9.838 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -1.454 1.025 -7.609 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.526 0.127 -6.384 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.153 0.374 -8.011 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.441 -0.401 -10.640 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.932 -1.104 -9.081 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -3.281 0.551 -9.145 1.00 0.00 H new ATOM 624 N PRO A 44 -1.354 -4.092 -6.305 1.00 0.00 N ATOM 625 CA PRO A 44 -2.122 -5.306 -6.020 1.00 0.00 C ATOM 626 C PRO A 44 -3.608 -5.100 -6.288 1.00 0.00 C ATOM 627 O PRO A 44 -4.236 -4.203 -5.714 1.00 0.00 O ATOM 628 CB PRO A 44 -1.875 -5.558 -4.526 1.00 0.00 C ATOM 629 CG PRO A 44 -0.688 -4.727 -4.179 1.00 0.00 C ATOM 630 CD PRO A 44 -0.729 -3.543 -5.096 1.00 0.00 C ATOM 0 HA PRO A 44 -1.819 -6.142 -6.650 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.742 -5.273 -3.930 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.687 -6.614 -4.331 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.723 -4.414 -3.136 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.235 -5.291 -4.312 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.313 -2.725 -4.675 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.268 -3.152 -5.298 1.00 0.00 H new ATOM 638 N ASN A 45 -4.153 -5.889 -7.204 1.00 0.00 N ATOM 639 CA ASN A 45 -5.555 -5.765 -7.579 1.00 0.00 C ATOM 640 C ASN A 45 -6.448 -6.475 -6.571 1.00 0.00 C ATOM 641 O ASN A 45 -6.837 -7.629 -6.768 1.00 0.00 O ATOM 642 CB ASN A 45 -5.790 -6.338 -8.978 1.00 0.00 C ATOM 643 CG ASN A 45 -6.820 -5.548 -9.760 1.00 0.00 C ATOM 644 OD1 ASN A 45 -7.783 -5.020 -9.196 1.00 0.00 O ATOM 645 ND2 ASN A 45 -6.625 -5.459 -11.066 1.00 0.00 N ATOM 0 H ASN A 45 -3.646 -6.621 -7.701 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.809 -4.705 -7.585 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.849 -6.346 -9.527 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.118 -7.374 -8.893 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.284 -4.939 -11.646 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.816 -5.910 -11.493 1.00 0.00 H new ATOM 652 N GLY A 46 -6.752 -5.789 -5.485 1.00 0.00 N ATOM 653 CA GLY A 46 -7.583 -6.365 -4.454 1.00 0.00 C ATOM 654 C GLY A 46 -7.238 -5.829 -3.087 1.00 0.00 C ATOM 655 O GLY A 46 -6.934 -4.644 -2.936 1.00 0.00 O ATOM 0 H GLY A 46 -6.436 -4.837 -5.298 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.630 -6.155 -4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.468 -7.449 -4.458 1.00 0.00 H new ATOM 659 N GLU A 47 -7.208 -6.707 -2.103 1.00 0.00 N ATOM 660 CA GLU A 47 -6.842 -6.314 -0.756 1.00 0.00 C ATOM 661 C GLU A 47 -5.366 -6.569 -0.513 1.00 0.00 C ATOM 662 O GLU A 47 -4.842 -7.624 -0.869 1.00 0.00 O ATOM 663 CB GLU A 47 -7.677 -7.073 0.267 1.00 0.00 C ATOM 664 CG GLU A 47 -8.428 -6.166 1.216 1.00 0.00 C ATOM 665 CD GLU A 47 -9.926 -6.273 1.054 1.00 0.00 C ATOM 666 OE1 GLU A 47 -10.472 -7.374 1.270 1.00 0.00 O ATOM 667 OE2 GLU A 47 -10.569 -5.257 0.726 1.00 0.00 O ATOM 0 H GLU A 47 -7.432 -7.696 -2.211 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.038 -5.247 -0.646 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.390 -7.710 -0.257 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.025 -7.730 0.843 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.158 -6.415 2.242 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.120 -5.134 1.047 1.00 0.00 H new ATOM 674 N TRP A 48 -4.690 -5.583 0.047 1.00 0.00 N ATOM 675 CA TRP A 48 -3.273 -5.683 0.295 1.00 0.00 C ATOM 676 C TRP A 48 -2.968 -5.139 1.685 1.00 0.00 C ATOM 677 O TRP A 48 -3.431 -4.057 2.049 1.00 0.00 O ATOM 678 CB TRP A 48 -2.519 -4.913 -0.802 1.00 0.00 C ATOM 679 CG TRP A 48 -1.106 -4.542 -0.467 1.00 0.00 C ATOM 680 CD1 TRP A 48 0.019 -5.258 -0.752 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.669 -3.353 0.194 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.130 -4.586 -0.308 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.733 -3.414 0.284 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.330 -2.243 0.721 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.482 -2.407 0.883 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.589 -1.249 1.316 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.804 -1.331 1.393 1.00 0.00 C ATOM 0 H TRP A 48 -5.108 -4.699 0.339 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.946 -6.722 0.265 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.513 -5.517 -1.709 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.072 -4.002 -1.030 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.033 -6.214 -1.254 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.094 -4.906 -0.403 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.406 -2.166 0.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.558 -2.471 0.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.093 -0.389 1.732 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.357 -0.531 1.863 1.00 0.00 H new ATOM 698 N LEU A 49 -2.263 -5.921 2.483 1.00 0.00 N ATOM 699 CA LEU A 49 -1.908 -5.497 3.825 1.00 0.00 C ATOM 700 C LEU A 49 -0.552 -4.810 3.794 1.00 0.00 C ATOM 701 O LEU A 49 0.274 -5.100 2.923 1.00 0.00 O ATOM 702 CB LEU A 49 -1.893 -6.683 4.793 1.00 0.00 C ATOM 703 CG LEU A 49 -3.261 -7.060 5.374 1.00 0.00 C ATOM 704 CD1 LEU A 49 -4.050 -7.916 4.395 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.094 -7.786 6.698 1.00 0.00 C ATOM 0 H LEU A 49 -1.926 -6.849 2.226 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.660 -4.793 4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.483 -7.550 4.276 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.216 -6.453 5.616 1.00 0.00 H new ATOM 0 HG LEU A 49 -3.820 -6.141 5.549 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -5.016 -8.170 4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -4.204 -7.362 3.469 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.496 -8.830 4.183 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.075 -8.046 7.096 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -2.512 -8.695 6.544 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.575 -7.139 7.405 1.00 0.00 H new ATOM 717 N CYS A 50 -0.386 -3.822 4.661 1.00 0.00 N ATOM 718 CA CYS A 50 0.799 -2.978 4.664 1.00 0.00 C ATOM 719 C CYS A 50 2.087 -3.800 4.733 1.00 0.00 C ATOM 720 O CYS A 50 2.077 -4.964 5.141 1.00 0.00 O ATOM 721 CB CYS A 50 0.730 -1.991 5.835 1.00 0.00 C ATOM 722 SG CYS A 50 0.929 -2.745 7.479 1.00 0.00 S ATOM 0 H CYS A 50 -1.068 -3.583 5.381 1.00 0.00 H new ATOM 0 HA CYS A 50 0.819 -2.426 3.724 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.504 -1.235 5.701 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.229 -1.475 5.801 1.00 0.00 H new ATOM 0 HG CYS A 50 0.111 -3.748 7.598 1.00 0.00 H new ATOM 727 N PRO A 51 3.226 -3.188 4.363 1.00 0.00 N ATOM 728 CA PRO A 51 4.532 -3.856 4.381 1.00 0.00 C ATOM 729 C PRO A 51 5.036 -4.127 5.797 1.00 0.00 C ATOM 730 O PRO A 51 6.182 -4.535 5.991 1.00 0.00 O ATOM 731 CB PRO A 51 5.452 -2.860 3.672 1.00 0.00 C ATOM 732 CG PRO A 51 4.810 -1.538 3.892 1.00 0.00 C ATOM 733 CD PRO A 51 3.331 -1.795 3.887 1.00 0.00 C ATOM 0 HA PRO A 51 4.489 -4.836 3.905 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.460 -2.886 4.087 1.00 0.00 H new ATOM 0 HB3 PRO A 51 5.539 -3.087 2.609 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.128 -1.102 4.839 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.087 -0.834 3.108 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.801 -1.105 4.543 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.906 -1.678 2.890 1.00 0.00 H new ATOM 741 N ARG A 52 4.168 -3.933 6.777 1.00 0.00 N ATOM 742 CA ARG A 52 4.505 -4.225 8.156 1.00 0.00 C ATOM 743 C ARG A 52 3.663 -5.385 8.668 1.00 0.00 C ATOM 744 O ARG A 52 4.105 -6.149 9.525 1.00 0.00 O ATOM 745 CB ARG A 52 4.318 -2.977 9.028 1.00 0.00 C ATOM 746 CG ARG A 52 3.239 -3.100 10.096 1.00 0.00 C ATOM 747 CD ARG A 52 2.726 -1.735 10.515 1.00 0.00 C ATOM 748 NE ARG A 52 2.448 -0.872 9.368 1.00 0.00 N ATOM 749 CZ ARG A 52 3.157 0.212 9.054 1.00 0.00 C ATOM 750 NH1 ARG A 52 4.242 0.526 9.751 1.00 0.00 N ATOM 751 NH2 ARG A 52 2.794 0.966 8.024 1.00 0.00 N ATOM 0 H ARG A 52 3.223 -3.574 6.640 1.00 0.00 H new ATOM 0 HA ARG A 52 5.554 -4.517 8.210 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.266 -2.745 9.514 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.076 -2.133 8.382 1.00 0.00 H new ATOM 0 HG2 ARG A 52 2.413 -3.701 9.715 1.00 0.00 H new ATOM 0 HG3 ARG A 52 3.640 -3.623 10.964 1.00 0.00 H new ATOM 0 HD2 ARG A 52 1.817 -1.856 11.105 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.462 -1.254 11.159 1.00 0.00 H new ATOM 0 HE ARG A 52 1.659 -1.116 8.769 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.536 -0.063 10.530 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.782 1.356 9.508 1.00 0.00 H new ATOM 0 HH21 ARG A 52 1.973 0.716 7.473 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.336 1.796 7.783 1.00 0.00 H new ATOM 765 N CYS A 53 2.488 -5.566 8.071 1.00 0.00 N ATOM 766 CA CYS A 53 1.614 -6.679 8.410 1.00 0.00 C ATOM 767 C CYS A 53 2.216 -7.999 7.936 1.00 0.00 C ATOM 768 O CYS A 53 1.797 -9.080 8.353 1.00 0.00 O ATOM 769 CB CYS A 53 0.240 -6.469 7.782 1.00 0.00 C ATOM 770 SG CYS A 53 -0.952 -5.645 8.882 1.00 0.00 S ATOM 0 H CYS A 53 2.120 -4.950 7.346 1.00 0.00 H new ATOM 0 HA CYS A 53 1.507 -6.722 9.494 1.00 0.00 H new ATOM 0 HB2 CYS A 53 0.353 -5.876 6.874 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.164 -7.436 7.483 1.00 0.00 H new ATOM 0 HG CYS A 53 -1.705 -4.846 8.185 1.00 0.00 H new