USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 238 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 17 LYS NZ :NH3+ -162:sc= 1.22 (180deg=0) USER MOD Set 1.2: A 18 HIS : no HE2:sc= -2.97! C(o=-1.7!,f=-14!) USER MOD Single : A 1 THR N :NH3+ 133:sc= -0.0901 (180deg=-0.91) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.338 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -136:sc= -0.0779 (180deg=-0.776) USER MOD Single : A 11 THR OG1 : rot 180:sc= -1.25 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00141 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 0:sc= 0.534 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.325 8.613 -3.198 1.00 0.00 N ATOM 2 CA THR A 1 -7.503 7.218 -3.696 1.00 0.00 C ATOM 3 C THR A 1 -6.324 6.345 -3.258 1.00 0.00 C ATOM 4 O THR A 1 -5.674 6.627 -2.273 1.00 0.00 O ATOM 5 CB THR A 1 -7.549 7.342 -5.220 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.891 6.083 -5.784 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.182 7.783 -5.747 1.00 0.00 C ATOM 0 H1 THR A 1 -7.512 9.284 -3.970 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.989 8.790 -2.417 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.350 8.739 -2.859 1.00 0.00 H new ATOM 0 HA THR A 1 -8.405 6.750 -3.301 1.00 0.00 H new ATOM 0 HB THR A 1 -8.296 8.085 -5.499 1.00 0.00 H new ATOM 0 HG1 THR A 1 -7.923 6.160 -6.760 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.221 7.869 -6.833 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.920 8.749 -5.315 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.429 7.045 -5.469 1.00 0.00 H new ATOM 17 N CYS A 2 -6.054 5.289 -3.989 1.00 0.00 N ATOM 18 CA CYS A 2 -4.924 4.364 -3.641 1.00 0.00 C ATOM 19 C CYS A 2 -4.749 4.237 -2.126 1.00 0.00 C ATOM 20 O CYS A 2 -5.620 4.575 -1.350 1.00 0.00 O ATOM 21 CB CYS A 2 -3.662 4.960 -4.287 1.00 0.00 C ATOM 22 SG CYS A 2 -3.440 6.689 -3.797 1.00 0.00 S ATOM 0 H CYS A 2 -6.576 5.024 -4.824 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.123 3.358 -4.010 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.788 4.379 -3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.738 4.892 -5.372 1.00 0.00 H new ATOM 27 N ARG A 3 -3.628 3.728 -1.707 1.00 0.00 N ATOM 28 CA ARG A 3 -3.378 3.561 -0.251 1.00 0.00 C ATOM 29 C ARG A 3 -2.031 4.183 0.113 1.00 0.00 C ATOM 30 O ARG A 3 -1.254 4.547 -0.748 1.00 0.00 O ATOM 31 CB ARG A 3 -3.357 2.050 -0.023 1.00 0.00 C ATOM 32 CG ARG A 3 -4.596 1.638 0.775 1.00 0.00 C ATOM 33 CD ARG A 3 -5.830 1.701 -0.127 1.00 0.00 C ATOM 34 NE ARG A 3 -6.964 1.278 0.743 1.00 0.00 N ATOM 35 CZ ARG A 3 -8.044 0.779 0.209 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.997 -0.373 -0.403 1.00 0.00 N ATOM 37 NH2 ARG A 3 -9.172 1.430 0.287 1.00 0.00 N ATOM 0 H ARG A 3 -2.869 3.418 -2.314 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.134 4.049 0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.337 1.527 -0.979 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.453 1.765 0.515 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.470 0.629 1.166 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.725 2.299 1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.984 2.708 -0.515 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.724 1.040 -0.987 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.895 1.379 1.756 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.116 -0.883 -0.463 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.842 -0.763 -0.821 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.209 2.330 0.766 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.016 1.039 -0.131 1.00 0.00 H new ATOM 51 N TYR A 4 -1.744 4.314 1.377 1.00 0.00 N ATOM 52 CA TYR A 4 -0.444 4.920 1.777 1.00 0.00 C ATOM 53 C TYR A 4 0.465 3.867 2.409 1.00 0.00 C ATOM 54 O TYR A 4 0.304 2.679 2.202 1.00 0.00 O ATOM 55 CB TYR A 4 -0.794 6.002 2.802 1.00 0.00 C ATOM 56 CG TYR A 4 -2.028 6.753 2.359 1.00 0.00 C ATOM 57 CD1 TYR A 4 -3.298 6.234 2.636 1.00 0.00 C ATOM 58 CD2 TYR A 4 -1.902 7.967 1.672 1.00 0.00 C ATOM 59 CE1 TYR A 4 -4.442 6.928 2.227 1.00 0.00 C ATOM 60 CE2 TYR A 4 -3.047 8.661 1.263 1.00 0.00 C ATOM 61 CZ TYR A 4 -4.316 8.141 1.540 1.00 0.00 C ATOM 62 OH TYR A 4 -5.444 8.824 1.137 1.00 0.00 O ATOM 0 H TYR A 4 -2.349 4.030 2.147 1.00 0.00 H new ATOM 0 HA TYR A 4 0.090 5.330 0.919 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.965 5.548 3.778 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.042 6.693 2.914 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.395 5.298 3.166 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.922 8.368 1.458 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.422 6.528 2.441 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.951 9.598 0.734 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.180 9.647 0.675 1.00 0.00 H new ATOM 72 N LEU A 5 1.429 4.304 3.162 1.00 0.00 N ATOM 73 CA LEU A 5 2.382 3.354 3.806 1.00 0.00 C ATOM 74 C LEU A 5 1.648 2.257 4.578 1.00 0.00 C ATOM 75 O LEU A 5 0.628 2.484 5.196 1.00 0.00 O ATOM 76 CB LEU A 5 3.204 4.213 4.768 1.00 0.00 C ATOM 77 CG LEU A 5 4.448 4.740 4.051 1.00 0.00 C ATOM 78 CD1 LEU A 5 4.879 6.064 4.685 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.581 3.720 4.186 1.00 0.00 C ATOM 0 H LEU A 5 1.603 5.289 3.364 1.00 0.00 H new ATOM 0 HA LEU A 5 2.997 2.845 3.063 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.602 5.045 5.133 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.495 3.625 5.638 1.00 0.00 H new ATOM 0 HG LEU A 5 4.221 4.898 2.997 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.766 6.440 4.175 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.072 6.791 4.594 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.107 5.905 5.739 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.469 4.093 3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.807 3.565 5.241 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.275 2.775 3.737 1.00 0.00 H new ATOM 91 N PHE A 6 2.188 1.067 4.557 1.00 0.00 N ATOM 92 CA PHE A 6 1.561 -0.063 5.301 1.00 0.00 C ATOM 93 C PHE A 6 0.083 -0.202 4.940 1.00 0.00 C ATOM 94 O PHE A 6 -0.721 -0.648 5.734 1.00 0.00 O ATOM 95 CB PHE A 6 1.741 0.302 6.772 1.00 0.00 C ATOM 96 CG PHE A 6 3.182 0.692 6.991 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.203 -0.197 6.632 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.501 1.945 7.529 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.542 0.166 6.809 1.00 0.00 C ATOM 100 CE2 PHE A 6 4.842 2.306 7.709 1.00 0.00 C ATOM 101 CZ PHE A 6 5.861 1.417 7.348 1.00 0.00 C ATOM 0 H PHE A 6 3.042 0.829 4.053 1.00 0.00 H new ATOM 0 HA PHE A 6 2.016 -1.023 5.059 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.080 1.125 7.043 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.475 -0.542 7.408 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.956 -1.164 6.218 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.714 2.632 7.805 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.329 -0.519 6.530 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.090 3.271 8.126 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.895 1.697 7.486 1.00 0.00 H new ATOM 111 N GLY A 7 -0.281 0.164 3.743 1.00 0.00 N ATOM 112 CA GLY A 7 -1.708 0.038 3.331 1.00 0.00 C ATOM 113 C GLY A 7 -2.003 -1.420 2.958 1.00 0.00 C ATOM 114 O GLY A 7 -1.319 -2.010 2.143 1.00 0.00 O ATOM 0 H GLY A 7 0.345 0.544 3.033 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.362 0.357 4.143 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.912 0.691 2.482 1.00 0.00 H new ATOM 118 N GLY A 8 -3.014 -2.006 3.544 1.00 0.00 N ATOM 119 CA GLY A 8 -3.350 -3.424 3.219 1.00 0.00 C ATOM 120 C GLY A 8 -3.416 -3.594 1.701 1.00 0.00 C ATOM 121 O GLY A 8 -4.387 -3.231 1.068 1.00 0.00 O ATOM 0 H GLY A 8 -3.622 -1.564 4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.599 -4.093 3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.305 -3.695 3.668 1.00 0.00 H new ATOM 125 N CYS A 9 -2.381 -4.120 1.108 1.00 0.00 N ATOM 126 CA CYS A 9 -2.372 -4.285 -0.370 1.00 0.00 C ATOM 127 C CYS A 9 -2.048 -5.714 -0.786 1.00 0.00 C ATOM 128 O CYS A 9 -1.433 -6.474 -0.064 1.00 0.00 O ATOM 129 CB CYS A 9 -1.273 -3.350 -0.830 1.00 0.00 C ATOM 130 SG CYS A 9 0.338 -3.997 -0.310 1.00 0.00 S ATOM 0 H CYS A 9 -1.539 -4.443 1.585 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.347 -4.066 -0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.301 -3.246 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.429 -2.356 -0.411 1.00 0.00 H new ATOM 135 N LYS A 10 -2.444 -6.058 -1.974 1.00 0.00 N ATOM 136 CA LYS A 10 -2.160 -7.413 -2.512 1.00 0.00 C ATOM 137 C LYS A 10 -1.322 -7.264 -3.784 1.00 0.00 C ATOM 138 O LYS A 10 -0.872 -8.231 -4.366 1.00 0.00 O ATOM 139 CB LYS A 10 -3.531 -8.015 -2.828 1.00 0.00 C ATOM 140 CG LYS A 10 -3.380 -9.509 -3.118 1.00 0.00 C ATOM 141 CD LYS A 10 -4.369 -9.916 -4.211 1.00 0.00 C ATOM 142 CE LYS A 10 -5.510 -10.726 -3.593 1.00 0.00 C ATOM 143 NZ LYS A 10 -4.886 -12.013 -3.175 1.00 0.00 N ATOM 0 H LYS A 10 -2.961 -5.448 -2.607 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.606 -8.046 -1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.208 -7.864 -1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.972 -7.510 -3.687 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.360 -9.728 -3.435 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.564 -10.087 -2.212 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.765 -9.029 -4.706 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.861 -10.507 -4.974 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.948 -10.205 -2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.312 -10.891 -4.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.505 -12.803 -3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.963 -12.120 -3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.753 -12.015 -2.144 1.00 0.00 H new ATOM 157 N THR A 11 -1.109 -6.044 -4.214 1.00 0.00 N ATOM 158 CA THR A 11 -0.295 -5.814 -5.445 1.00 0.00 C ATOM 159 C THR A 11 0.398 -4.450 -5.373 1.00 0.00 C ATOM 160 O THR A 11 0.007 -3.584 -4.615 1.00 0.00 O ATOM 161 CB THR A 11 -1.298 -5.843 -6.602 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.390 -4.985 -6.302 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.807 -7.271 -6.805 1.00 0.00 C ATOM 0 H THR A 11 -1.464 -5.200 -3.765 1.00 0.00 H new ATOM 0 HA THR A 11 0.486 -6.564 -5.566 1.00 0.00 H new ATOM 0 HB THR A 11 -0.809 -5.503 -7.515 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.032 -5.001 -7.042 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.521 -7.289 -7.629 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.968 -7.927 -7.037 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.296 -7.616 -5.894 1.00 0.00 H new ATOM 171 N THR A 12 1.423 -4.252 -6.155 1.00 0.00 N ATOM 172 CA THR A 12 2.140 -2.943 -6.131 1.00 0.00 C ATOM 173 C THR A 12 1.221 -1.824 -6.627 1.00 0.00 C ATOM 174 O THR A 12 1.182 -0.745 -6.070 1.00 0.00 O ATOM 175 CB THR A 12 3.323 -3.123 -7.084 1.00 0.00 C ATOM 176 OG1 THR A 12 4.069 -4.271 -6.702 1.00 0.00 O ATOM 177 CG2 THR A 12 4.220 -1.886 -7.026 1.00 0.00 C ATOM 0 H THR A 12 1.796 -4.939 -6.810 1.00 0.00 H new ATOM 0 HA THR A 12 2.461 -2.668 -5.126 1.00 0.00 H new ATOM 0 HB THR A 12 2.953 -3.253 -8.101 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.826 -4.388 -7.313 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.063 -2.015 -7.705 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.647 -1.007 -7.322 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.591 -1.753 -6.010 1.00 0.00 H new ATOM 185 N ALA A 13 0.482 -2.071 -7.674 1.00 0.00 N ATOM 186 CA ALA A 13 -0.430 -1.018 -8.207 1.00 0.00 C ATOM 187 C ALA A 13 -1.547 -0.723 -7.202 1.00 0.00 C ATOM 188 O ALA A 13 -2.327 0.192 -7.378 1.00 0.00 O ATOM 189 CB ALA A 13 -1.009 -1.609 -9.492 1.00 0.00 C ATOM 0 H ALA A 13 0.470 -2.955 -8.183 1.00 0.00 H new ATOM 0 HA ALA A 13 0.089 -0.077 -8.388 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.693 -0.892 -9.946 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.200 -1.830 -10.188 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.548 -2.527 -9.259 1.00 0.00 H new ATOM 195 N ASP A 14 -1.634 -1.491 -6.151 1.00 0.00 N ATOM 196 CA ASP A 14 -2.705 -1.253 -5.142 1.00 0.00 C ATOM 197 C ASP A 14 -2.327 -0.089 -4.221 1.00 0.00 C ATOM 198 O ASP A 14 -3.013 0.195 -3.260 1.00 0.00 O ATOM 199 CB ASP A 14 -2.795 -2.556 -4.346 1.00 0.00 C ATOM 200 CG ASP A 14 -4.264 -2.955 -4.187 1.00 0.00 C ATOM 201 OD1 ASP A 14 -4.951 -2.310 -3.413 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.674 -3.900 -4.841 1.00 0.00 O ATOM 0 H ASP A 14 -1.011 -2.272 -5.947 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.655 -0.989 -5.608 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.246 -3.346 -4.858 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.333 -2.429 -3.367 1.00 0.00 H new ATOM 207 N CYS A 15 -1.244 0.586 -4.498 1.00 0.00 N ATOM 208 CA CYS A 15 -0.843 1.727 -3.620 1.00 0.00 C ATOM 209 C CYS A 15 -0.931 3.044 -4.391 1.00 0.00 C ATOM 210 O CYS A 15 -1.308 3.083 -5.545 1.00 0.00 O ATOM 211 CB CYS A 15 0.619 1.486 -3.212 1.00 0.00 C ATOM 212 SG CYS A 15 1.005 -0.285 -3.158 1.00 0.00 S ATOM 0 H CYS A 15 -0.624 0.401 -5.286 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.500 1.789 -2.752 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.283 1.984 -3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.804 1.931 -2.234 1.00 0.00 H new ATOM 217 N CYS A 16 -0.565 4.119 -3.754 1.00 0.00 N ATOM 218 CA CYS A 16 -0.599 5.448 -4.427 1.00 0.00 C ATOM 219 C CYS A 16 0.552 5.549 -5.434 1.00 0.00 C ATOM 220 O CYS A 16 1.175 4.564 -5.777 1.00 0.00 O ATOM 221 CB CYS A 16 -0.445 6.472 -3.293 1.00 0.00 C ATOM 222 SG CYS A 16 -2.004 6.619 -2.378 1.00 0.00 S ATOM 0 H CYS A 16 -0.241 4.135 -2.787 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.519 5.615 -4.988 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.355 6.164 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.161 7.441 -3.703 1.00 0.00 H new ATOM 227 N LYS A 17 0.821 6.724 -5.933 1.00 0.00 N ATOM 228 CA LYS A 17 1.913 6.872 -6.943 1.00 0.00 C ATOM 229 C LYS A 17 3.280 7.042 -6.277 1.00 0.00 C ATOM 230 O LYS A 17 4.080 7.862 -6.682 1.00 0.00 O ATOM 231 CB LYS A 17 1.546 8.121 -7.743 1.00 0.00 C ATOM 232 CG LYS A 17 1.457 9.325 -6.801 1.00 0.00 C ATOM 233 CD LYS A 17 1.954 10.577 -7.526 1.00 0.00 C ATOM 234 CE LYS A 17 1.543 11.822 -6.736 1.00 0.00 C ATOM 235 NZ LYS A 17 2.823 12.517 -6.421 1.00 0.00 N ATOM 0 H LYS A 17 0.335 7.587 -5.688 1.00 0.00 H new ATOM 0 HA LYS A 17 1.996 5.985 -7.571 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.294 8.304 -8.514 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.593 7.973 -8.252 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.428 9.467 -6.471 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.056 9.147 -5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.038 10.542 -7.632 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.536 10.617 -8.532 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.881 12.460 -7.321 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.005 11.553 -5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.670 13.191 -5.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.537 11.817 -6.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.156 13.029 -7.263 1.00 0.00 H new ATOM 249 N HIS A 18 3.563 6.262 -5.276 1.00 0.00 N ATOM 250 CA HIS A 18 4.893 6.369 -4.602 1.00 0.00 C ATOM 251 C HIS A 18 5.188 5.114 -3.778 1.00 0.00 C ATOM 252 O HIS A 18 6.324 4.705 -3.637 1.00 0.00 O ATOM 253 CB HIS A 18 4.794 7.588 -3.686 1.00 0.00 C ATOM 254 CG HIS A 18 5.011 8.840 -4.490 1.00 0.00 C ATOM 255 ND1 HIS A 18 6.076 8.978 -5.367 1.00 0.00 N ATOM 256 CD2 HIS A 18 4.310 10.018 -4.564 1.00 0.00 C ATOM 257 CE1 HIS A 18 5.987 10.199 -5.923 1.00 0.00 C ATOM 258 NE2 HIS A 18 4.928 10.875 -5.469 1.00 0.00 N ATOM 0 H HIS A 18 2.936 5.555 -4.892 1.00 0.00 H new ATOM 0 HA HIS A 18 5.699 6.469 -5.329 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.816 7.617 -3.206 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.537 7.520 -2.891 1.00 0.00 H new ATOM 0 HD1 HIS A 18 6.796 8.280 -5.556 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.415 10.245 -4.005 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.687 10.586 -6.649 1.00 0.00 H new ATOM 266 N LEU A 19 4.179 4.516 -3.209 1.00 0.00 N ATOM 267 CA LEU A 19 4.404 3.309 -2.366 1.00 0.00 C ATOM 268 C LEU A 19 4.548 2.045 -3.210 1.00 0.00 C ATOM 269 O LEU A 19 4.168 1.998 -4.363 1.00 0.00 O ATOM 270 CB LEU A 19 3.172 3.231 -1.473 1.00 0.00 C ATOM 271 CG LEU A 19 3.109 4.494 -0.619 1.00 0.00 C ATOM 272 CD1 LEU A 19 2.025 5.425 -1.164 1.00 0.00 C ATOM 273 CD2 LEU A 19 2.785 4.120 0.825 1.00 0.00 C ATOM 0 H LEU A 19 3.206 4.812 -3.292 1.00 0.00 H new ATOM 0 HA LEU A 19 5.330 3.383 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.271 3.139 -2.079 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.221 2.347 -0.838 1.00 0.00 H new ATOM 0 HG LEU A 19 4.073 5.002 -0.652 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.980 6.327 -0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.261 5.694 -2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.061 4.918 -1.133 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.740 5.023 1.434 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.822 3.610 0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.561 3.459 1.213 1.00 0.00 H new ATOM 285 N ALA A 20 5.102 1.017 -2.628 1.00 0.00 N ATOM 286 CA ALA A 20 5.290 -0.263 -3.359 1.00 0.00 C ATOM 287 C ALA A 20 4.778 -1.420 -2.499 1.00 0.00 C ATOM 288 O ALA A 20 5.367 -1.763 -1.493 1.00 0.00 O ATOM 289 CB ALA A 20 6.802 -0.374 -3.569 1.00 0.00 C ATOM 0 H ALA A 20 5.436 1.012 -1.664 1.00 0.00 H new ATOM 0 HA ALA A 20 4.747 -0.297 -4.304 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.028 -1.296 -4.104 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.152 0.479 -4.151 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.304 -0.384 -2.602 1.00 0.00 H new ATOM 295 N CYS A 21 3.681 -2.015 -2.877 1.00 0.00 N ATOM 296 CA CYS A 21 3.128 -3.138 -2.075 1.00 0.00 C ATOM 297 C CYS A 21 4.172 -4.250 -1.931 1.00 0.00 C ATOM 298 O CYS A 21 4.325 -5.088 -2.797 1.00 0.00 O ATOM 299 CB CYS A 21 1.917 -3.629 -2.869 1.00 0.00 C ATOM 300 SG CYS A 21 1.065 -4.933 -1.945 1.00 0.00 S ATOM 0 H CYS A 21 3.144 -1.770 -3.709 1.00 0.00 H new ATOM 0 HA CYS A 21 2.854 -2.833 -1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.235 -2.800 -3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.236 -4.008 -3.840 1.00 0.00 H new ATOM 305 N ARG A 22 4.892 -4.263 -0.842 1.00 0.00 N ATOM 306 CA ARG A 22 5.926 -5.318 -0.639 1.00 0.00 C ATOM 307 C ARG A 22 5.261 -6.656 -0.296 1.00 0.00 C ATOM 308 O ARG A 22 4.395 -6.730 0.557 1.00 0.00 O ATOM 309 CB ARG A 22 6.773 -4.825 0.534 1.00 0.00 C ATOM 310 CG ARG A 22 8.144 -4.379 0.024 1.00 0.00 C ATOM 311 CD ARG A 22 8.296 -2.869 0.219 1.00 0.00 C ATOM 312 NE ARG A 22 9.438 -2.718 1.163 1.00 0.00 N ATOM 313 CZ ARG A 22 10.484 -2.021 0.815 1.00 0.00 C ATOM 314 NH1 ARG A 22 10.368 -0.743 0.578 1.00 0.00 N ATOM 315 NH2 ARG A 22 11.647 -2.603 0.702 1.00 0.00 N ATOM 0 H ARG A 22 4.809 -3.587 -0.083 1.00 0.00 H new ATOM 0 HA ARG A 22 6.526 -5.483 -1.534 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.272 -3.996 1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.889 -5.619 1.271 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.932 -4.907 0.561 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.251 -4.633 -1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.496 -2.367 -0.727 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.386 -2.430 0.627 1.00 0.00 H new ATOM 0 HE ARG A 22 9.402 -3.160 2.082 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.459 -0.289 0.665 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.186 -0.198 0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.737 -3.602 0.886 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.465 -2.059 0.430 1.00 0.00 H new ATOM 329 N SER A 23 5.661 -7.707 -0.960 1.00 0.00 N ATOM 330 CA SER A 23 5.066 -9.043 -0.691 1.00 0.00 C ATOM 331 C SER A 23 5.343 -9.474 0.752 1.00 0.00 C ATOM 332 O SER A 23 4.726 -10.384 1.267 1.00 0.00 O ATOM 333 CB SER A 23 5.758 -9.987 -1.675 1.00 0.00 C ATOM 334 OG SER A 23 6.746 -10.742 -0.987 1.00 0.00 O ATOM 0 H SER A 23 6.381 -7.695 -1.683 1.00 0.00 H new ATOM 0 HA SER A 23 3.983 -9.043 -0.815 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.027 -10.654 -2.132 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.217 -9.416 -2.482 1.00 0.00 H new ATOM 0 HG SER A 23 7.190 -11.349 -1.615 1.00 0.00 H new ATOM 340 N ASP A 24 6.268 -8.829 1.409 1.00 0.00 N ATOM 341 CA ASP A 24 6.580 -9.208 2.818 1.00 0.00 C ATOM 342 C ASP A 24 5.536 -8.607 3.760 1.00 0.00 C ATOM 343 O ASP A 24 5.751 -7.576 4.367 1.00 0.00 O ATOM 344 CB ASP A 24 7.960 -8.613 3.097 1.00 0.00 C ATOM 345 CG ASP A 24 8.920 -8.999 1.971 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.880 -8.352 0.937 1.00 0.00 O ATOM 347 OD2 ASP A 24 9.678 -9.937 2.161 1.00 0.00 O ATOM 0 H ASP A 24 6.820 -8.058 1.033 1.00 0.00 H new ATOM 0 HA ASP A 24 6.568 -10.287 2.970 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.891 -7.528 3.174 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.338 -8.977 4.052 1.00 0.00 H new ATOM 352 N GLY A 25 4.402 -9.240 3.881 1.00 0.00 N ATOM 353 CA GLY A 25 3.339 -8.705 4.775 1.00 0.00 C ATOM 354 C GLY A 25 2.242 -8.056 3.928 1.00 0.00 C ATOM 355 O GLY A 25 1.239 -7.600 4.438 1.00 0.00 O ATOM 0 H GLY A 25 4.166 -10.107 3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.919 -9.508 5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.762 -7.974 5.464 1.00 0.00 H new ATOM 359 N LYS A 26 2.426 -8.010 2.634 1.00 0.00 N ATOM 360 CA LYS A 26 1.393 -7.391 1.758 1.00 0.00 C ATOM 361 C LYS A 26 1.082 -5.969 2.234 1.00 0.00 C ATOM 362 O LYS A 26 -0.003 -5.685 2.702 1.00 0.00 O ATOM 363 CB LYS A 26 0.164 -8.288 1.906 1.00 0.00 C ATOM 364 CG LYS A 26 -0.002 -9.142 0.648 1.00 0.00 C ATOM 365 CD LYS A 26 1.170 -10.119 0.534 1.00 0.00 C ATOM 366 CE LYS A 26 0.992 -10.987 -0.713 1.00 0.00 C ATOM 367 NZ LYS A 26 1.831 -12.193 -0.465 1.00 0.00 N ATOM 0 H LYS A 26 3.246 -8.374 2.149 1.00 0.00 H new ATOM 0 HA LYS A 26 1.719 -7.314 0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.272 -8.929 2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.726 -7.679 2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.943 -9.690 0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.044 -8.504 -0.235 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.110 -9.570 0.477 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.221 -10.747 1.423 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.054 -11.257 -0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.314 -10.459 -1.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.761 -12.838 -1.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.822 -11.906 -0.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.496 -12.678 0.392 1.00 0.00 H new ATOM 381 N TYR A 27 2.027 -5.075 2.125 1.00 0.00 N ATOM 382 CA TYR A 27 1.782 -3.674 2.582 1.00 0.00 C ATOM 383 C TYR A 27 2.408 -2.673 1.604 1.00 0.00 C ATOM 384 O TYR A 27 3.470 -2.902 1.067 1.00 0.00 O ATOM 385 CB TYR A 27 2.459 -3.588 3.950 1.00 0.00 C ATOM 386 CG TYR A 27 3.958 -3.579 3.771 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.637 -4.771 3.489 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.671 -2.379 3.888 1.00 0.00 C ATOM 389 CE1 TYR A 27 6.027 -4.763 3.322 1.00 0.00 C ATOM 390 CE2 TYR A 27 6.062 -2.372 3.723 1.00 0.00 C ATOM 391 CZ TYR A 27 6.739 -3.563 3.440 1.00 0.00 C ATOM 392 OH TYR A 27 8.110 -3.554 3.275 1.00 0.00 O ATOM 0 H TYR A 27 2.955 -5.252 1.741 1.00 0.00 H new ATOM 0 HA TYR A 27 0.720 -3.435 2.633 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.139 -2.685 4.470 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.161 -4.434 4.569 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.088 -5.697 3.400 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.148 -1.459 4.105 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.550 -5.682 3.102 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.612 -1.447 3.814 1.00 0.00 H new ATOM 0 HH TYR A 27 8.422 -4.463 3.083 1.00 0.00 H new ATOM 402 N CYS A 28 1.753 -1.567 1.363 1.00 0.00 N ATOM 403 CA CYS A 28 2.313 -0.565 0.408 1.00 0.00 C ATOM 404 C CYS A 28 3.232 0.431 1.120 1.00 0.00 C ATOM 405 O CYS A 28 2.846 1.082 2.069 1.00 0.00 O ATOM 406 CB CYS A 28 1.098 0.164 -0.164 1.00 0.00 C ATOM 407 SG CYS A 28 0.278 -0.893 -1.378 1.00 0.00 S ATOM 0 H CYS A 28 0.859 -1.315 1.784 1.00 0.00 H new ATOM 0 HA CYS A 28 2.914 -1.047 -0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.405 0.422 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.408 1.099 -0.631 1.00 0.00 H new ATOM 412 N ALA A 29 4.441 0.566 0.648 1.00 0.00 N ATOM 413 CA ALA A 29 5.391 1.537 1.270 1.00 0.00 C ATOM 414 C ALA A 29 6.343 2.072 0.192 1.00 0.00 C ATOM 415 O ALA A 29 6.938 1.315 -0.548 1.00 0.00 O ATOM 416 CB ALA A 29 6.156 0.738 2.330 1.00 0.00 C ATOM 0 H ALA A 29 4.815 0.044 -0.145 1.00 0.00 H new ATOM 0 HA ALA A 29 4.887 2.395 1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.874 1.389 2.829 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.454 0.342 3.064 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.685 -0.087 1.852 1.00 0.00 H new ATOM 422 N TRP A 30 6.481 3.369 0.081 1.00 0.00 N ATOM 423 CA TRP A 30 7.382 3.927 -0.972 1.00 0.00 C ATOM 424 C TRP A 30 8.843 3.839 -0.533 1.00 0.00 C ATOM 425 O TRP A 30 9.143 3.613 0.622 1.00 0.00 O ATOM 426 CB TRP A 30 6.943 5.386 -1.157 1.00 0.00 C ATOM 427 CG TRP A 30 7.002 6.105 0.151 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.092 6.171 0.945 1.00 0.00 C ATOM 429 CD2 TRP A 30 5.957 6.867 0.825 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.782 6.907 2.068 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.479 7.362 2.043 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.620 7.171 0.507 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.706 8.131 2.913 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.839 7.946 1.380 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.381 8.424 2.581 1.00 0.00 C ATOM 0 H TRP A 30 6.014 4.060 0.668 1.00 0.00 H new ATOM 0 HA TRP A 30 7.310 3.370 -1.906 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.589 5.880 -1.883 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.929 5.422 -1.556 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.051 5.720 0.734 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.437 7.093 2.827 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.192 6.806 -0.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.129 8.497 3.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.815 8.175 1.124 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.775 9.018 3.249 1.00 0.00 H new ATOM 446 N ASP A 31 9.755 4.008 -1.451 1.00 0.00 N ATOM 447 CA ASP A 31 11.199 3.926 -1.093 1.00 0.00 C ATOM 448 C ASP A 31 11.771 5.329 -0.869 1.00 0.00 C ATOM 449 O ASP A 31 12.933 5.492 -0.553 1.00 0.00 O ATOM 450 CB ASP A 31 11.868 3.263 -2.298 1.00 0.00 C ATOM 451 CG ASP A 31 12.882 2.226 -1.814 1.00 0.00 C ATOM 452 OD1 ASP A 31 12.506 1.387 -1.011 1.00 0.00 O ATOM 453 OD2 ASP A 31 14.019 2.289 -2.253 1.00 0.00 O ATOM 0 H ASP A 31 9.562 4.199 -2.434 1.00 0.00 H new ATOM 0 HA ASP A 31 11.364 3.365 -0.173 1.00 0.00 H new ATOM 0 HB2 ASP A 31 11.117 2.786 -2.927 1.00 0.00 H new ATOM 0 HB3 ASP A 31 12.366 4.015 -2.910 1.00 0.00 H new ATOM 458 N GLY A 32 10.964 6.340 -1.034 1.00 0.00 N ATOM 459 CA GLY A 32 11.460 7.731 -0.834 1.00 0.00 C ATOM 460 C GLY A 32 11.516 8.450 -2.183 1.00 0.00 C ATOM 461 O GLY A 32 11.795 7.854 -3.204 1.00 0.00 O ATOM 0 H GLY A 32 9.982 6.263 -1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 32 10.803 8.268 -0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.450 7.714 -0.377 1.00 0.00 H new ATOM 465 N THR A 33 11.250 9.728 -2.197 1.00 0.00 N ATOM 466 CA THR A 33 11.285 10.481 -3.484 1.00 0.00 C ATOM 467 C THR A 33 11.829 11.895 -3.258 1.00 0.00 C ATOM 468 O THR A 33 12.471 12.173 -2.265 1.00 0.00 O ATOM 469 CB THR A 33 9.830 10.535 -3.954 1.00 0.00 C ATOM 470 OG1 THR A 33 8.971 10.150 -2.889 1.00 0.00 O ATOM 471 CG2 THR A 33 9.639 9.584 -5.136 1.00 0.00 C ATOM 0 H THR A 33 11.010 10.282 -1.375 1.00 0.00 H new ATOM 0 HA THR A 33 11.933 10.006 -4.220 1.00 0.00 H new ATOM 0 HB THR A 33 9.587 11.551 -4.264 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.039 10.187 -3.191 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.602 9.623 -5.470 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.295 9.883 -5.953 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.883 8.567 -4.828 1.00 0.00 H new ATOM 479 N PHE A 34 11.574 12.790 -4.173 1.00 0.00 N ATOM 480 CA PHE A 34 12.074 14.185 -4.014 1.00 0.00 C ATOM 481 C PHE A 34 10.910 15.139 -3.733 1.00 0.00 C ATOM 482 CB PHE A 34 12.731 14.522 -5.353 1.00 0.00 C ATOM 483 CG PHE A 34 13.942 15.391 -5.113 1.00 0.00 C ATOM 484 CD1 PHE A 34 15.195 14.804 -4.900 1.00 0.00 C ATOM 485 CD2 PHE A 34 13.811 16.784 -5.102 1.00 0.00 C ATOM 486 CE1 PHE A 34 16.316 15.610 -4.675 1.00 0.00 C ATOM 487 CE2 PHE A 34 14.933 17.591 -4.878 1.00 0.00 C ATOM 488 CZ PHE A 34 16.186 17.004 -4.663 1.00 0.00 C ATOM 0 H PHE A 34 11.040 12.615 -5.025 1.00 0.00 H new ATOM 0 HA PHE A 34 12.769 14.282 -3.180 1.00 0.00 H new ATOM 0 HB2 PHE A 34 13.023 13.607 -5.868 1.00 0.00 H new ATOM 0 HB3 PHE A 34 12.021 15.039 -5.999 1.00 0.00 H new ATOM 0 HD1 PHE A 34 15.296 13.729 -4.909 1.00 0.00 H new ATOM 0 HD2 PHE A 34 12.844 17.237 -5.266 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.282 15.157 -4.510 1.00 0.00 H new ATOM 0 HE2 PHE A 34 14.832 18.666 -4.871 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.051 17.626 -4.488 1.00 0.00 H new TER 498 PHE A 34