USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR N :NH3+ -161:sc= -0.285 (180deg=-0.591) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.211 X(o=-0.21,f=-0.13) USER MOD Single : A 26 MET CE :methyl 179:sc= -1.55 (180deg=-1.55) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -0.067 12.528 -0.580 1.00 0.00 N ATOM 2 CA TYR A 1 -0.518 13.125 -1.869 1.00 0.00 C ATOM 3 C TYR A 1 -0.422 12.090 -2.994 1.00 0.00 C ATOM 4 O TYR A 1 -1.094 12.189 -4.000 1.00 0.00 O ATOM 5 CB TYR A 1 0.441 14.289 -2.123 1.00 0.00 C ATOM 6 CG TYR A 1 -0.174 15.566 -1.600 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.419 15.710 -0.230 1.00 0.00 C ATOM 8 CD2 TYR A 1 -0.502 16.602 -2.483 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.990 16.891 0.259 1.00 0.00 C ATOM 10 CE2 TYR A 1 -1.074 17.784 -1.995 1.00 0.00 C ATOM 11 CZ TYR A 1 -1.318 17.928 -0.624 1.00 0.00 C ATOM 12 OH TYR A 1 -1.882 19.093 -0.143 1.00 0.00 O ATOM 0 H1 TYR A 1 -0.426 13.099 0.212 1.00 0.00 H new ATOM 0 H2 TYR A 1 -0.432 11.557 -0.500 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.972 12.510 -0.550 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.556 13.455 -1.832 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.395 14.103 -1.630 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.646 14.381 -3.190 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -0.168 14.910 0.450 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -0.314 16.490 -3.541 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -1.178 17.003 1.317 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -1.327 18.583 -2.676 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.046 19.709 -0.888 1.00 0.00 H new ATOM 22 N GLY A 2 0.407 11.096 -2.828 1.00 0.00 N ATOM 23 CA GLY A 2 0.542 10.056 -3.889 1.00 0.00 C ATOM 24 C GLY A 2 0.709 8.681 -3.240 1.00 0.00 C ATOM 25 O GLY A 2 1.315 7.789 -3.800 1.00 0.00 O ATOM 0 H GLY A 2 0.995 10.958 -2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.338 10.062 -4.532 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.401 10.277 -4.522 1.00 0.00 H new ATOM 29 N CYS A 3 0.176 8.503 -2.062 1.00 0.00 N ATOM 30 CA CYS A 3 0.302 7.186 -1.376 1.00 0.00 C ATOM 31 C CYS A 3 -1.068 6.715 -0.884 1.00 0.00 C ATOM 32 O CYS A 3 -1.528 7.102 0.172 1.00 0.00 O ATOM 33 CB CYS A 3 1.238 7.443 -0.194 1.00 0.00 C ATOM 34 SG CYS A 3 2.686 8.372 -0.756 1.00 0.00 S ATOM 0 H CYS A 3 -0.342 9.213 -1.545 1.00 0.00 H new ATOM 0 HA CYS A 3 0.686 6.410 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.715 8.001 0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.550 6.497 0.248 1.00 0.00 H new ATOM 39 N LEU A 4 -1.726 5.882 -1.644 1.00 0.00 N ATOM 40 CA LEU A 4 -3.067 5.388 -1.217 1.00 0.00 C ATOM 41 C LEU A 4 -3.434 4.118 -1.980 1.00 0.00 C ATOM 42 O LEU A 4 -2.952 3.869 -3.068 1.00 0.00 O ATOM 43 CB LEU A 4 -4.037 6.524 -1.549 1.00 0.00 C ATOM 44 CG LEU A 4 -4.249 6.606 -3.063 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.445 7.511 -3.364 1.00 0.00 C ATOM 46 CD2 LEU A 4 -2.998 7.190 -3.722 1.00 0.00 C ATOM 0 H LEU A 4 -1.395 5.523 -2.539 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.093 5.133 -0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.991 6.357 -1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.643 7.470 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.438 5.607 -3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.595 7.569 -4.442 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.339 7.101 -2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.254 8.509 -2.970 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.148 7.249 -4.800 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.811 8.188 -3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.142 6.550 -3.509 1.00 0.00 H new ATOM 58 N ASP A 5 -4.283 3.313 -1.408 1.00 0.00 N ATOM 59 CA ASP A 5 -4.692 2.049 -2.077 1.00 0.00 C ATOM 60 C ASP A 5 -5.594 2.346 -3.277 1.00 0.00 C ATOM 61 O ASP A 5 -6.550 3.089 -3.180 1.00 0.00 O ATOM 62 CB ASP A 5 -5.458 1.277 -1.005 1.00 0.00 C ATOM 63 CG ASP A 5 -6.666 2.097 -0.548 1.00 0.00 C ATOM 64 OD1 ASP A 5 -6.488 3.271 -0.270 1.00 0.00 O ATOM 65 OD2 ASP A 5 -7.747 1.537 -0.484 1.00 0.00 O ATOM 0 H ASP A 5 -4.714 3.478 -0.499 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.840 1.487 -2.461 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.786 0.315 -1.400 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.806 1.068 -0.157 1.00 0.00 H new ATOM 70 N ARG A 6 -5.297 1.767 -4.407 1.00 0.00 N ATOM 71 CA ARG A 6 -6.137 2.011 -5.613 1.00 0.00 C ATOM 72 C ARG A 6 -7.297 1.015 -5.656 1.00 0.00 C ATOM 73 O ARG A 6 -8.235 1.173 -6.411 1.00 0.00 O ATOM 74 CB ARG A 6 -5.197 1.797 -6.799 1.00 0.00 C ATOM 75 CG ARG A 6 -4.311 3.031 -6.979 1.00 0.00 C ATOM 76 CD ARG A 6 -3.299 2.771 -8.096 1.00 0.00 C ATOM 77 NE ARG A 6 -3.783 3.582 -9.248 1.00 0.00 N ATOM 78 CZ ARG A 6 -3.585 4.873 -9.273 1.00 0.00 C ATOM 79 NH1 ARG A 6 -2.958 5.464 -8.291 1.00 0.00 N ATOM 80 NH2 ARG A 6 -4.018 5.576 -10.283 1.00 0.00 N ATOM 0 H ARG A 6 -4.509 1.135 -4.548 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.576 3.009 -5.619 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.580 0.914 -6.632 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.774 1.616 -7.706 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.923 3.899 -7.223 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.791 3.258 -6.048 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.295 3.070 -7.797 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.254 1.712 -8.350 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.271 3.128 -10.020 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.620 4.917 -7.499 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.806 6.472 -8.316 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.510 5.117 -11.050 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.865 6.584 -10.306 1.00 0.00 H new ATOM 94 N ILE A 7 -7.241 -0.008 -4.849 1.00 0.00 N ATOM 95 CA ILE A 7 -8.344 -1.012 -4.844 1.00 0.00 C ATOM 96 C ILE A 7 -8.559 -1.550 -3.427 1.00 0.00 C ATOM 97 O ILE A 7 -7.980 -1.069 -2.475 1.00 0.00 O ATOM 98 CB ILE A 7 -7.869 -2.129 -5.774 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.469 -2.581 -5.351 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.824 -1.616 -7.214 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.868 -3.477 -6.436 1.00 0.00 C ATOM 0 H ILE A 7 -6.481 -0.193 -4.194 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.292 -0.586 -5.171 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.560 -2.970 -5.712 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.830 -1.713 -5.187 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.521 -3.122 -4.406 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.485 -2.414 -7.874 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.820 -1.293 -7.517 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.135 -0.774 -7.279 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.871 -3.797 -6.132 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.503 -4.352 -6.578 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.801 -2.921 -7.371 1.00 0.00 H new ATOM 113 N PHE A 8 -9.388 -2.547 -3.282 1.00 0.00 N ATOM 114 CA PHE A 8 -9.639 -3.117 -1.926 1.00 0.00 C ATOM 115 C PHE A 8 -9.087 -4.545 -1.842 1.00 0.00 C ATOM 116 O PHE A 8 -9.447 -5.307 -0.966 1.00 0.00 O ATOM 117 CB PHE A 8 -11.161 -3.117 -1.774 1.00 0.00 C ATOM 118 CG PHE A 8 -11.576 -1.991 -0.856 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.760 -0.702 -1.370 1.00 0.00 C ATOM 120 CD2 PHE A 8 -11.779 -2.238 0.507 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.146 0.341 -0.521 1.00 0.00 C ATOM 122 CE2 PHE A 8 -12.166 -1.194 1.356 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.350 0.095 0.842 1.00 0.00 C ATOM 0 H PHE A 8 -9.902 -2.992 -4.042 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.151 -2.543 -1.138 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.634 -2.999 -2.749 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.497 -4.072 -1.370 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.604 -0.513 -2.422 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -11.637 -3.233 0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.287 1.336 -0.917 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.323 -1.383 2.408 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.649 0.900 1.497 1.00 0.00 H new ATOM 133 N VAL A 9 -8.215 -4.911 -2.745 1.00 0.00 N ATOM 134 CA VAL A 9 -7.640 -6.289 -2.717 1.00 0.00 C ATOM 135 C VAL A 9 -6.458 -6.351 -1.746 1.00 0.00 C ATOM 136 O VAL A 9 -5.786 -7.356 -1.635 1.00 0.00 O ATOM 137 CB VAL A 9 -7.166 -6.547 -4.149 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.339 -7.835 -4.192 1.00 0.00 C ATOM 139 CG2 VAL A 9 -8.379 -6.692 -5.070 1.00 0.00 C ATOM 0 H VAL A 9 -7.876 -4.315 -3.501 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.365 -7.032 -2.384 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.552 -5.710 -4.482 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.002 -8.017 -5.213 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.474 -7.734 -3.537 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.952 -8.672 -3.857 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.041 -6.876 -6.090 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.993 -7.528 -4.735 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.968 -5.776 -5.042 1.00 0.00 H new ATOM 149 N CYS A 10 -6.199 -5.282 -1.044 1.00 0.00 N ATOM 150 CA CYS A 10 -5.057 -5.278 -0.084 1.00 0.00 C ATOM 151 C CYS A 10 -5.255 -6.363 0.981 1.00 0.00 C ATOM 152 O CYS A 10 -4.307 -6.861 1.555 1.00 0.00 O ATOM 153 CB CYS A 10 -5.079 -3.885 0.545 1.00 0.00 C ATOM 154 SG CYS A 10 -5.030 -2.637 -0.759 1.00 0.00 S ATOM 0 H CYS A 10 -6.728 -4.411 -1.093 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.104 -5.489 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.978 -3.761 1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.227 -3.762 1.213 1.00 0.00 H new ATOM 159 N THR A 11 -6.477 -6.740 1.244 1.00 0.00 N ATOM 160 CA THR A 11 -6.725 -7.797 2.265 1.00 0.00 C ATOM 161 C THR A 11 -6.198 -9.142 1.754 1.00 0.00 C ATOM 162 O THR A 11 -5.586 -9.901 2.480 1.00 0.00 O ATOM 163 CB THR A 11 -8.249 -7.827 2.441 1.00 0.00 C ATOM 164 OG1 THR A 11 -8.570 -8.379 3.711 1.00 0.00 O ATOM 165 CG2 THR A 11 -8.894 -8.673 1.339 1.00 0.00 C ATOM 0 H THR A 11 -7.312 -6.362 0.797 1.00 0.00 H new ATOM 0 HA THR A 11 -6.220 -7.600 3.211 1.00 0.00 H new ATOM 0 HB THR A 11 -8.632 -6.809 2.375 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.543 -8.396 3.824 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.975 -8.686 1.476 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.657 -8.244 0.365 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.510 -9.692 1.390 1.00 0.00 H new ATOM 173 N SER A 12 -6.430 -9.436 0.505 1.00 0.00 N ATOM 174 CA SER A 12 -5.943 -10.727 -0.063 1.00 0.00 C ATOM 175 C SER A 12 -4.428 -10.672 -0.281 1.00 0.00 C ATOM 176 O SER A 12 -3.751 -11.681 -0.252 1.00 0.00 O ATOM 177 CB SER A 12 -6.673 -10.872 -1.398 1.00 0.00 C ATOM 178 OG SER A 12 -5.808 -11.494 -2.340 1.00 0.00 O ATOM 0 H SER A 12 -6.936 -8.838 -0.149 1.00 0.00 H new ATOM 0 HA SER A 12 -6.137 -11.570 0.601 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.577 -11.467 -1.269 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.985 -9.894 -1.764 1.00 0.00 H new ATOM 0 HG SER A 12 -6.273 -11.590 -3.197 1.00 0.00 H new ATOM 184 N TRP A 13 -3.891 -9.503 -0.497 1.00 0.00 N ATOM 185 CA TRP A 13 -2.421 -9.384 -0.714 1.00 0.00 C ATOM 186 C TRP A 13 -1.697 -9.294 0.631 1.00 0.00 C ATOM 187 O TRP A 13 -0.752 -10.013 0.890 1.00 0.00 O ATOM 188 CB TRP A 13 -2.241 -8.084 -1.498 1.00 0.00 C ATOM 189 CG TRP A 13 -2.594 -8.307 -2.933 1.00 0.00 C ATOM 190 CD1 TRP A 13 -2.630 -9.510 -3.553 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.957 -7.318 -3.939 1.00 0.00 C ATOM 192 NE1 TRP A 13 -2.990 -9.321 -4.875 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.202 -7.987 -5.161 1.00 0.00 C ATOM 194 CE3 TRP A 13 -3.094 -5.918 -3.907 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.573 -7.292 -6.312 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.467 -5.216 -5.065 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.704 -5.901 -6.265 1.00 0.00 C ATOM 0 H TRP A 13 -4.407 -8.624 -0.533 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.011 -10.244 -1.244 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.873 -7.303 -1.075 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.210 -7.739 -1.417 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.413 -10.462 -3.091 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.087 -10.075 -5.555 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.912 -5.381 -2.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.758 -7.825 -7.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.572 -4.142 -5.031 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.988 -5.355 -7.152 1.00 0.00 H new ATOM 208 N ALA A 14 -2.133 -8.412 1.486 1.00 0.00 N ATOM 209 CA ALA A 14 -1.474 -8.268 2.814 1.00 0.00 C ATOM 210 C ALA A 14 -1.256 -9.643 3.457 1.00 0.00 C ATOM 211 O ALA A 14 -0.200 -9.930 3.985 1.00 0.00 O ATOM 212 CB ALA A 14 -2.448 -7.436 3.646 1.00 0.00 C ATOM 0 H ALA A 14 -2.919 -7.783 1.322 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.493 -7.799 2.738 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.036 -7.283 4.644 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.603 -6.470 3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.401 -7.960 3.723 1.00 0.00 H new ATOM 218 N ARG A 15 -2.247 -10.490 3.424 1.00 0.00 N ATOM 219 CA ARG A 15 -2.093 -11.840 4.041 1.00 0.00 C ATOM 220 C ARG A 15 -1.202 -12.733 3.170 1.00 0.00 C ATOM 221 O ARG A 15 -0.962 -13.880 3.489 1.00 0.00 O ATOM 222 CB ARG A 15 -3.510 -12.406 4.125 1.00 0.00 C ATOM 223 CG ARG A 15 -4.011 -12.745 2.721 1.00 0.00 C ATOM 224 CD ARG A 15 -5.366 -13.450 2.822 1.00 0.00 C ATOM 225 NE ARG A 15 -5.118 -14.629 3.700 1.00 0.00 N ATOM 226 CZ ARG A 15 -4.491 -15.676 3.234 1.00 0.00 C ATOM 227 NH1 ARG A 15 -4.120 -15.716 1.983 1.00 0.00 N ATOM 228 NH2 ARG A 15 -4.243 -16.688 4.018 1.00 0.00 N ATOM 0 H ARG A 15 -3.156 -10.308 2.998 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.618 -11.789 5.021 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.519 -13.298 4.751 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.175 -11.681 4.594 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.105 -11.836 2.127 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.292 -13.386 2.211 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.123 -12.792 3.248 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.726 -13.757 1.840 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.439 -14.618 4.668 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.320 -14.928 1.366 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.631 -16.535 1.622 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.539 -16.662 4.994 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.754 -17.506 3.655 1.00 0.00 H new ATOM 242 N LYS A 16 -0.710 -12.218 2.073 1.00 0.00 N ATOM 243 CA LYS A 16 0.164 -13.050 1.192 1.00 0.00 C ATOM 244 C LYS A 16 1.580 -12.469 1.143 1.00 0.00 C ATOM 245 O LYS A 16 2.356 -12.779 0.261 1.00 0.00 O ATOM 246 CB LYS A 16 -0.483 -12.989 -0.193 1.00 0.00 C ATOM 247 CG LYS A 16 -0.055 -14.216 -1.005 1.00 0.00 C ATOM 248 CD LYS A 16 -0.930 -14.341 -2.253 1.00 0.00 C ATOM 249 CE LYS A 16 -0.063 -14.758 -3.444 1.00 0.00 C ATOM 250 NZ LYS A 16 -1.000 -15.441 -4.380 1.00 0.00 N ATOM 0 H LYS A 16 -0.874 -11.264 1.750 1.00 0.00 H new ATOM 0 HA LYS A 16 0.251 -14.074 1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.569 -12.961 -0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.184 -12.076 -0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.993 -14.127 -1.292 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.143 -15.116 -0.396 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.717 -15.077 -2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.422 -13.391 -2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.405 -13.893 -3.914 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.741 -15.425 -3.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.480 -15.757 -5.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.425 -16.264 -3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.751 -14.780 -4.664 1.00 0.00 H new ATOM 264 N GLY A 17 1.927 -11.631 2.082 1.00 0.00 N ATOM 265 CA GLY A 17 3.296 -11.039 2.080 1.00 0.00 C ATOM 266 C GLY A 17 3.454 -10.119 0.869 1.00 0.00 C ATOM 267 O GLY A 17 4.549 -9.744 0.499 1.00 0.00 O ATOM 0 H GLY A 17 1.324 -11.331 2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.462 -10.478 3.000 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.045 -11.830 2.049 1.00 0.00 H new ATOM 271 N PHE A 18 2.368 -9.752 0.245 1.00 0.00 N ATOM 272 CA PHE A 18 2.456 -8.857 -0.943 1.00 0.00 C ATOM 273 C PHE A 18 3.362 -7.663 -0.642 1.00 0.00 C ATOM 274 O PHE A 18 4.094 -7.198 -1.493 1.00 0.00 O ATOM 275 CB PHE A 18 1.024 -8.390 -1.190 1.00 0.00 C ATOM 276 CG PHE A 18 0.650 -8.664 -2.625 1.00 0.00 C ATOM 277 CD1 PHE A 18 0.357 -9.970 -3.031 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.601 -7.614 -3.550 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.016 -10.228 -4.365 1.00 0.00 C ATOM 280 CE2 PHE A 18 0.260 -7.873 -4.883 1.00 0.00 C ATOM 281 CZ PHE A 18 -0.033 -9.179 -5.290 1.00 0.00 C ATOM 0 H PHE A 18 1.423 -10.034 0.507 1.00 0.00 H new ATOM 0 HA PHE A 18 2.878 -9.364 -1.811 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.339 -8.908 -0.519 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.935 -7.325 -0.976 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.394 -10.779 -2.316 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.826 -6.606 -3.236 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.209 -11.236 -4.680 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.223 -7.064 -5.598 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.297 -9.378 -6.318 1.00 0.00 H new ATOM 291 N CYS A 19 3.322 -7.165 0.564 1.00 0.00 N ATOM 292 CA CYS A 19 4.187 -6.001 0.913 1.00 0.00 C ATOM 293 C CYS A 19 5.661 -6.387 0.780 1.00 0.00 C ATOM 294 O CYS A 19 6.539 -5.548 0.812 1.00 0.00 O ATOM 295 CB CYS A 19 3.852 -5.668 2.368 1.00 0.00 C ATOM 296 SG CYS A 19 2.057 -5.540 2.563 1.00 0.00 S ATOM 0 H CYS A 19 2.731 -7.511 1.320 1.00 0.00 H new ATOM 0 HA CYS A 19 4.015 -5.150 0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.246 -6.441 3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.327 -4.730 2.656 1.00 0.00 H new ATOM 301 N ASP A 20 5.937 -7.654 0.632 1.00 0.00 N ATOM 302 CA ASP A 20 7.352 -8.101 0.498 1.00 0.00 C ATOM 303 C ASP A 20 7.535 -8.887 -0.804 1.00 0.00 C ATOM 304 O ASP A 20 8.461 -8.657 -1.555 1.00 0.00 O ATOM 305 CB ASP A 20 7.596 -9.006 1.705 1.00 0.00 C ATOM 306 CG ASP A 20 9.003 -8.763 2.251 1.00 0.00 C ATOM 307 OD1 ASP A 20 9.913 -8.628 1.449 1.00 0.00 O ATOM 308 OD2 ASP A 20 9.148 -8.715 3.461 1.00 0.00 O ATOM 0 H ASP A 20 5.242 -8.400 0.598 1.00 0.00 H new ATOM 0 HA ASP A 20 8.049 -7.264 0.467 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.855 -8.805 2.479 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.482 -10.051 1.418 1.00 0.00 H new ATOM 313 N VAL A 21 6.658 -9.815 -1.073 1.00 0.00 N ATOM 314 CA VAL A 21 6.780 -10.617 -2.325 1.00 0.00 C ATOM 315 C VAL A 21 6.503 -9.743 -3.549 1.00 0.00 C ATOM 316 O VAL A 21 7.317 -9.625 -4.443 1.00 0.00 O ATOM 317 CB VAL A 21 5.708 -11.700 -2.204 1.00 0.00 C ATOM 318 CG1 VAL A 21 5.857 -12.692 -3.359 1.00 0.00 C ATOM 319 CG2 VAL A 21 5.866 -12.436 -0.872 1.00 0.00 C ATOM 0 H VAL A 21 5.862 -10.053 -0.481 1.00 0.00 H new ATOM 0 HA VAL A 21 7.780 -11.033 -2.447 1.00 0.00 H new ATOM 0 HB VAL A 21 4.721 -11.239 -2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.094 -13.465 -3.275 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.739 -12.167 -4.307 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.845 -13.151 -3.319 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.100 -13.207 -0.789 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.852 -12.898 -0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.758 -11.728 -0.050 1.00 0.00 H new ATOM 329 N ARG A 22 5.348 -9.140 -3.598 1.00 0.00 N ATOM 330 CA ARG A 22 4.990 -8.282 -4.765 1.00 0.00 C ATOM 331 C ARG A 22 5.225 -6.807 -4.425 1.00 0.00 C ATOM 332 O ARG A 22 4.949 -5.929 -5.216 1.00 0.00 O ATOM 333 CB ARG A 22 3.502 -8.553 -5.020 1.00 0.00 C ATOM 334 CG ARG A 22 3.203 -10.045 -4.816 1.00 0.00 C ATOM 335 CD ARG A 22 2.525 -10.616 -6.062 1.00 0.00 C ATOM 336 NE ARG A 22 3.633 -11.252 -6.833 1.00 0.00 N ATOM 337 CZ ARG A 22 3.419 -12.325 -7.550 1.00 0.00 C ATOM 338 NH1 ARG A 22 2.221 -12.837 -7.640 1.00 0.00 N ATOM 339 NH2 ARG A 22 4.411 -12.880 -8.193 1.00 0.00 N ATOM 0 H ARG A 22 4.631 -9.204 -2.875 1.00 0.00 H new ATOM 0 HA ARG A 22 5.595 -8.504 -5.644 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.893 -7.955 -4.343 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.237 -8.255 -6.034 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.128 -10.586 -4.615 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.559 -10.180 -3.947 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.757 -11.343 -5.798 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.037 -9.833 -6.642 1.00 0.00 H new ATOM 0 HE ARG A 22 4.568 -10.845 -6.801 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.441 -12.400 -7.149 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.065 -13.674 -8.202 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.346 -12.477 -8.134 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.251 -13.717 -8.754 1.00 0.00 H new ATOM 353 N GLN A 23 5.722 -6.539 -3.244 1.00 0.00 N ATOM 354 CA GLN A 23 5.979 -5.131 -2.817 1.00 0.00 C ATOM 355 C GLN A 23 6.387 -4.250 -4.005 1.00 0.00 C ATOM 356 O GLN A 23 6.009 -3.097 -4.089 1.00 0.00 O ATOM 357 CB GLN A 23 7.123 -5.241 -1.807 1.00 0.00 C ATOM 358 CG GLN A 23 8.453 -5.440 -2.544 1.00 0.00 C ATOM 359 CD GLN A 23 9.576 -5.638 -1.524 1.00 0.00 C ATOM 360 OE1 GLN A 23 9.695 -4.882 -0.580 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.406 -6.634 -1.671 1.00 0.00 N ATOM 0 H GLN A 23 5.963 -7.246 -2.549 1.00 0.00 H new ATOM 0 HA GLN A 23 5.089 -4.665 -2.394 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.168 -4.340 -1.195 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.943 -6.077 -1.131 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.390 -6.305 -3.204 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.666 -4.575 -3.172 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.306 -7.268 -2.463 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.155 -6.778 -0.994 1.00 0.00 H new ATOM 370 N ARG A 24 7.149 -4.776 -4.924 1.00 0.00 N ATOM 371 CA ARG A 24 7.566 -3.954 -6.098 1.00 0.00 C ATOM 372 C ARG A 24 6.330 -3.370 -6.784 1.00 0.00 C ATOM 373 O ARG A 24 6.342 -2.257 -7.271 1.00 0.00 O ATOM 374 CB ARG A 24 8.298 -4.924 -7.027 1.00 0.00 C ATOM 375 CG ARG A 24 9.653 -5.284 -6.416 1.00 0.00 C ATOM 376 CD ARG A 24 10.675 -5.526 -7.531 1.00 0.00 C ATOM 377 NE ARG A 24 11.400 -6.761 -7.121 1.00 0.00 N ATOM 378 CZ ARG A 24 12.616 -6.983 -7.542 1.00 0.00 C ATOM 379 NH1 ARG A 24 13.198 -6.140 -8.353 1.00 0.00 N ATOM 380 NH2 ARG A 24 13.251 -8.057 -7.158 1.00 0.00 N ATOM 0 H ARG A 24 7.500 -5.734 -4.915 1.00 0.00 H new ATOM 0 HA ARG A 24 8.202 -3.115 -5.817 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.702 -5.825 -7.174 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.438 -4.470 -8.008 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.994 -4.479 -5.765 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.558 -6.176 -5.797 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.185 -5.657 -8.496 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.357 -4.682 -7.632 1.00 0.00 H new ATOM 0 HE ARG A 24 10.944 -7.437 -6.508 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.702 -5.303 -8.661 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.148 -6.319 -8.679 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.797 -8.721 -6.530 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.201 -8.232 -7.486 1.00 0.00 H new ATOM 394 N LEU A 25 5.259 -4.113 -6.813 1.00 0.00 N ATOM 395 CA LEU A 25 4.011 -3.609 -7.454 1.00 0.00 C ATOM 396 C LEU A 25 3.078 -3.040 -6.375 1.00 0.00 C ATOM 397 O LEU A 25 2.365 -2.083 -6.596 1.00 0.00 O ATOM 398 CB LEU A 25 3.398 -4.844 -8.131 1.00 0.00 C ATOM 399 CG LEU A 25 1.875 -4.705 -8.210 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.358 -5.427 -9.456 1.00 0.00 C ATOM 401 CD2 LEU A 25 1.248 -5.329 -6.962 1.00 0.00 C ATOM 0 H LEU A 25 5.194 -5.052 -6.419 1.00 0.00 H new ATOM 0 HA LEU A 25 4.187 -2.808 -8.172 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.812 -4.961 -9.133 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.660 -5.742 -7.571 1.00 0.00 H new ATOM 0 HG LEU A 25 1.607 -3.650 -8.268 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.274 -5.327 -9.511 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.808 -4.986 -10.345 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.623 -6.483 -9.401 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.163 -5.233 -7.013 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.517 -6.384 -6.909 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.617 -4.815 -6.074 1.00 0.00 H new ATOM 413 N MET A 26 3.084 -3.628 -5.210 1.00 0.00 N ATOM 414 CA MET A 26 2.205 -3.129 -4.112 1.00 0.00 C ATOM 415 C MET A 26 2.549 -1.675 -3.776 1.00 0.00 C ATOM 416 O MET A 26 1.795 -0.984 -3.121 1.00 0.00 O ATOM 417 CB MET A 26 2.519 -4.036 -2.922 1.00 0.00 C ATOM 418 CG MET A 26 1.466 -3.830 -1.833 1.00 0.00 C ATOM 419 SD MET A 26 -0.144 -4.398 -2.431 1.00 0.00 S ATOM 420 CE MET A 26 -0.806 -4.915 -0.829 1.00 0.00 C ATOM 0 H MET A 26 3.661 -4.434 -4.970 1.00 0.00 H new ATOM 0 HA MET A 26 1.150 -3.152 -4.383 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.531 -5.079 -3.239 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.511 -3.811 -2.531 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.746 -4.379 -0.934 1.00 0.00 H new ATOM 0 HG3 MET A 26 1.413 -2.776 -1.559 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.821 -5.291 -0.959 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.178 -5.702 -0.413 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.819 -4.063 -0.149 1.00 0.00 H new ATOM 430 N LYS A 27 3.685 -1.214 -4.216 1.00 0.00 N ATOM 431 CA LYS A 27 4.093 0.191 -3.921 1.00 0.00 C ATOM 432 C LYS A 27 3.134 1.186 -4.583 1.00 0.00 C ATOM 433 O LYS A 27 2.830 2.226 -4.035 1.00 0.00 O ATOM 434 CB LYS A 27 5.491 0.320 -4.524 1.00 0.00 C ATOM 435 CG LYS A 27 6.310 1.330 -3.718 1.00 0.00 C ATOM 436 CD LYS A 27 7.775 1.260 -4.156 1.00 0.00 C ATOM 437 CE LYS A 27 8.614 2.206 -3.294 1.00 0.00 C ATOM 438 NZ LYS A 27 9.983 2.145 -3.880 1.00 0.00 N ATOM 0 H LYS A 27 4.353 -1.750 -4.770 1.00 0.00 H new ATOM 0 HA LYS A 27 4.077 0.407 -2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.989 -0.650 -4.523 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.421 0.641 -5.563 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.920 2.336 -3.872 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.227 1.115 -2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.145 0.239 -4.060 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.864 1.534 -5.207 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.218 3.221 -3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.617 1.892 -2.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.619 2.769 -3.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.337 1.168 -3.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.950 2.456 -4.872 1.00 0.00 H new ATOM 452 N ARG A 28 2.674 0.889 -5.767 1.00 0.00 N ATOM 453 CA ARG A 28 1.756 1.832 -6.469 1.00 0.00 C ATOM 454 C ARG A 28 0.292 1.408 -6.301 1.00 0.00 C ATOM 455 O ARG A 28 -0.614 2.190 -6.505 1.00 0.00 O ATOM 456 CB ARG A 28 2.165 1.743 -7.938 1.00 0.00 C ATOM 457 CG ARG A 28 3.682 1.912 -8.063 1.00 0.00 C ATOM 458 CD ARG A 28 4.218 0.938 -9.113 1.00 0.00 C ATOM 459 NE ARG A 28 5.638 0.702 -8.731 1.00 0.00 N ATOM 460 CZ ARG A 28 6.393 -0.076 -9.463 1.00 0.00 C ATOM 461 NH1 ARG A 28 5.912 -0.629 -10.543 1.00 0.00 N ATOM 462 NH2 ARG A 28 7.631 -0.296 -9.117 1.00 0.00 N ATOM 0 H ARG A 28 2.893 0.035 -6.279 1.00 0.00 H new ATOM 0 HA ARG A 28 1.831 2.844 -6.070 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.861 0.782 -8.352 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.655 2.514 -8.515 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.923 2.937 -8.346 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.160 1.726 -7.101 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.650 0.008 -9.115 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.144 1.359 -10.116 1.00 0.00 H new ATOM 0 HE ARG A 28 6.022 1.147 -7.898 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.945 -0.455 -10.818 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.503 -1.235 -11.112 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.010 0.139 -8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.220 -0.903 -9.688 1.00 0.00 H new ATOM 476 N LEU A 29 0.053 0.174 -5.952 1.00 0.00 N ATOM 477 CA LEU A 29 -1.358 -0.293 -5.798 1.00 0.00 C ATOM 478 C LEU A 29 -1.869 -0.073 -4.366 1.00 0.00 C ATOM 479 O LEU A 29 -2.894 0.546 -4.160 1.00 0.00 O ATOM 480 CB LEU A 29 -1.316 -1.786 -6.133 1.00 0.00 C ATOM 481 CG LEU A 29 -1.119 -1.969 -7.641 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.307 -3.442 -8.010 1.00 0.00 C ATOM 483 CD2 LEU A 29 -2.146 -1.124 -8.401 1.00 0.00 C ATOM 0 H LEU A 29 0.768 -0.530 -5.767 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.038 0.260 -6.447 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.504 -2.268 -5.589 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.242 -2.266 -5.816 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.112 -1.651 -7.911 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.166 -3.569 -9.083 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.576 -4.048 -7.474 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.313 -3.760 -7.736 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.004 -1.256 -9.474 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.152 -1.441 -8.127 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.014 -0.073 -8.144 1.00 0.00 H new ATOM 495 N CYS A 30 -1.181 -0.576 -3.377 1.00 0.00 N ATOM 496 CA CYS A 30 -1.661 -0.389 -1.974 1.00 0.00 C ATOM 497 C CYS A 30 -0.505 -0.019 -1.039 1.00 0.00 C ATOM 498 O CYS A 30 0.048 -0.869 -0.370 1.00 0.00 O ATOM 499 CB CYS A 30 -2.259 -1.734 -1.576 1.00 0.00 C ATOM 500 SG CYS A 30 -3.460 -1.475 -0.248 1.00 0.00 S ATOM 0 H CYS A 30 -0.314 -1.104 -3.476 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.385 0.422 -1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.742 -2.200 -2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.473 -2.413 -1.245 1.00 0.00 H new ATOM 505 N PRO A 31 -0.184 1.247 -1.022 1.00 0.00 N ATOM 506 CA PRO A 31 0.909 1.744 -0.157 1.00 0.00 C ATOM 507 C PRO A 31 0.411 1.916 1.283 1.00 0.00 C ATOM 508 O PRO A 31 1.179 2.187 2.186 1.00 0.00 O ATOM 509 CB PRO A 31 1.263 3.093 -0.771 1.00 0.00 C ATOM 510 CG PRO A 31 0.023 3.546 -1.480 1.00 0.00 C ATOM 511 CD PRO A 31 -0.801 2.322 -1.804 1.00 0.00 C ATOM 0 HA PRO A 31 1.761 1.066 -0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.560 3.808 -0.004 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.100 3.002 -1.463 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.545 4.233 -0.853 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.280 4.085 -2.392 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.846 2.463 -1.529 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.779 2.100 -2.871 1.00 0.00 H new ATOM 519 N ARG A 32 -0.868 1.768 1.501 1.00 0.00 N ATOM 520 CA ARG A 32 -1.417 1.931 2.881 1.00 0.00 C ATOM 521 C ARG A 32 -1.095 0.707 3.744 1.00 0.00 C ATOM 522 O ARG A 32 -0.279 0.765 4.642 1.00 0.00 O ATOM 523 CB ARG A 32 -2.928 2.061 2.693 1.00 0.00 C ATOM 524 CG ARG A 32 -3.621 1.933 4.051 1.00 0.00 C ATOM 525 CD ARG A 32 -4.439 0.640 4.089 1.00 0.00 C ATOM 526 NE ARG A 32 -5.859 1.079 3.975 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.825 0.200 4.017 1.00 0.00 C ATOM 528 NH1 ARG A 32 -6.552 -1.070 4.147 1.00 0.00 N ATOM 529 NH2 ARG A 32 -8.067 0.596 3.927 1.00 0.00 N ATOM 0 H ARG A 32 -1.557 1.541 0.784 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.986 2.794 3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.168 3.022 2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.289 1.289 2.014 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.880 1.930 4.850 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.271 2.792 4.222 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.164 -0.025 3.270 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.268 0.092 5.016 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.077 2.069 3.864 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.582 -1.379 4.216 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.308 -1.754 4.179 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.280 1.588 3.824 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.824 -0.087 3.959 1.00 0.00 H new ATOM 543 N SER A 33 -1.739 -0.399 3.487 1.00 0.00 N ATOM 544 CA SER A 33 -1.477 -1.623 4.300 1.00 0.00 C ATOM 545 C SER A 33 0.029 -1.831 4.481 1.00 0.00 C ATOM 546 O SER A 33 0.535 -1.851 5.587 1.00 0.00 O ATOM 547 CB SER A 33 -2.084 -2.771 3.493 1.00 0.00 C ATOM 548 OG SER A 33 -3.399 -3.032 3.965 1.00 0.00 O ATOM 0 H SER A 33 -2.435 -0.509 2.750 1.00 0.00 H new ATOM 0 HA SER A 33 -1.907 -1.553 5.299 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.110 -2.513 2.434 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.467 -3.664 3.589 1.00 0.00 H new ATOM 0 HG SER A 33 -3.792 -3.766 3.449 1.00 0.00 H new ATOM 554 N CYS A 34 0.748 -1.987 3.405 1.00 0.00 N ATOM 555 CA CYS A 34 2.222 -2.198 3.513 1.00 0.00 C ATOM 556 C CYS A 34 2.912 -0.899 3.930 1.00 0.00 C ATOM 557 O CYS A 34 4.053 -0.896 4.347 1.00 0.00 O ATOM 558 CB CYS A 34 2.667 -2.614 2.113 1.00 0.00 C ATOM 559 SG CYS A 34 1.560 -3.904 1.488 1.00 0.00 S ATOM 0 H CYS A 34 0.380 -1.978 2.454 1.00 0.00 H new ATOM 0 HA CYS A 34 2.477 -2.948 4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.654 -1.753 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.693 -2.981 2.140 1.00 0.00 H new ATOM 564 N ASP A 35 2.224 0.203 3.827 1.00 0.00 N ATOM 565 CA ASP A 35 2.831 1.505 4.222 1.00 0.00 C ATOM 566 C ASP A 35 4.105 1.781 3.415 1.00 0.00 C ATOM 567 O ASP A 35 5.160 2.013 3.971 1.00 0.00 O ATOM 568 CB ASP A 35 3.165 1.351 5.708 1.00 0.00 C ATOM 569 CG ASP A 35 1.905 0.954 6.478 1.00 0.00 C ATOM 570 OD1 ASP A 35 0.984 1.753 6.525 1.00 0.00 O ATOM 571 OD2 ASP A 35 1.880 -0.144 7.008 1.00 0.00 O ATOM 0 H ASP A 35 1.265 0.259 3.485 1.00 0.00 H new ATOM 0 HA ASP A 35 2.156 2.340 4.034 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.938 0.594 5.841 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.564 2.286 6.100 1.00 0.00 H new ATOM 576 N PHE A 36 4.020 1.776 2.110 1.00 0.00 N ATOM 577 CA PHE A 36 5.236 2.060 1.291 1.00 0.00 C ATOM 578 C PHE A 36 5.580 3.548 1.386 1.00 0.00 C ATOM 579 O PHE A 36 6.659 3.971 1.020 1.00 0.00 O ATOM 580 CB PHE A 36 4.869 1.692 -0.149 1.00 0.00 C ATOM 581 CG PHE A 36 5.035 0.204 -0.344 1.00 0.00 C ATOM 582 CD1 PHE A 36 6.277 -0.313 -0.733 1.00 0.00 C ATOM 583 CD2 PHE A 36 3.950 -0.658 -0.145 1.00 0.00 C ATOM 584 CE1 PHE A 36 6.435 -1.691 -0.919 1.00 0.00 C ATOM 585 CE2 PHE A 36 4.108 -2.036 -0.332 1.00 0.00 C ATOM 586 CZ PHE A 36 5.351 -2.553 -0.719 1.00 0.00 C ATOM 0 H PHE A 36 3.169 1.589 1.580 1.00 0.00 H new ATOM 0 HA PHE A 36 6.102 1.494 1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.841 1.985 -0.360 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.505 2.235 -0.848 1.00 0.00 H new ATOM 0 HD1 PHE A 36 7.113 0.352 -0.890 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.991 -0.260 0.153 1.00 0.00 H new ATOM 0 HE1 PHE A 36 7.394 -2.089 -1.217 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.271 -2.701 -0.178 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.473 -3.616 -0.863 1.00 0.00 H new ATOM 596 N CYS A 37 4.673 4.343 1.883 1.00 0.00 N ATOM 597 CA CYS A 37 4.951 5.802 2.010 1.00 0.00 C ATOM 598 C CYS A 37 5.065 6.187 3.488 1.00 0.00 C ATOM 599 O CYS A 37 6.058 6.743 3.912 1.00 0.00 O ATOM 600 CB CYS A 37 3.751 6.497 1.364 1.00 0.00 C ATOM 601 SG CYS A 37 4.252 7.213 -0.221 1.00 0.00 S ATOM 602 OXT CYS A 37 4.080 5.906 4.296 1.00 0.00 O ATOM 0 H CYS A 37 3.752 4.046 2.206 1.00 0.00 H new ATOM 0 HA CYS A 37 5.888 6.087 1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.941 5.783 1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.370 7.277 2.024 1.00 0.00 H new TER 608 CYS A 37