USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 167 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 11 THR OG1 : rot 180:sc= -0.273! USER MOD Set 1.2: A 13 SER OG : rot 67:sc= 1.01 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.345) USER MOD Single : A 12 THR OG1 : rot -22:sc= 0.365 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.108 K(o=-0.11,f=-1.9) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.191 3.031 -4.593 1.00 0.00 N ATOM 19 CA CYS A 2 -7.127 3.388 -3.665 1.00 0.00 C ATOM 20 C CYS A 2 -7.350 2.736 -2.314 1.00 0.00 C ATOM 21 O CYS A 2 -8.131 3.200 -1.483 1.00 0.00 O ATOM 22 CB CYS A 2 -7.009 4.923 -3.558 1.00 0.00 C ATOM 23 SG CYS A 2 -7.179 5.652 -1.882 1.00 0.00 S ATOM 0 HA CYS A 2 -6.179 3.010 -4.047 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.040 5.218 -3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.769 5.368 -4.200 1.00 0.00 H new ATOM 28 N ARG A 3 -6.645 1.645 -2.113 1.00 0.00 N ATOM 29 CA ARG A 3 -6.723 0.909 -0.878 1.00 0.00 C ATOM 30 C ARG A 3 -5.822 1.548 0.153 1.00 0.00 C ATOM 31 O ARG A 3 -4.612 1.325 0.174 1.00 0.00 O ATOM 32 CB ARG A 3 -6.341 -0.555 -1.112 1.00 0.00 C ATOM 33 CG ARG A 3 -7.508 -1.536 -1.005 1.00 0.00 C ATOM 34 CD ARG A 3 -8.856 -0.829 -1.041 1.00 0.00 C ATOM 35 NE ARG A 3 -9.944 -1.731 -1.410 1.00 0.00 N ATOM 36 CZ ARG A 3 -11.019 -1.360 -2.100 1.00 0.00 C ATOM 37 NH1 ARG A 3 -11.160 -0.101 -2.499 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.958 -2.250 -2.394 1.00 0.00 N ATOM 0 H ARG A 3 -6.005 1.247 -2.800 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.747 0.934 -0.505 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.894 -0.648 -2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.576 -0.838 -0.389 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.454 -2.254 -1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.421 -2.102 -0.078 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.063 -0.395 -0.063 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.813 -0.005 -1.753 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.875 -2.707 -1.120 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.441 0.588 -2.277 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.987 0.177 -3.028 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.856 -3.219 -2.091 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.782 -1.966 -2.923 1.00 0.00 H new ATOM 52 N TYR A 4 -6.436 2.354 0.996 1.00 0.00 N ATOM 53 CA TYR A 4 -5.710 3.056 2.043 1.00 0.00 C ATOM 54 C TYR A 4 -4.894 2.060 2.859 1.00 0.00 C ATOM 55 O TYR A 4 -4.715 0.912 2.453 1.00 0.00 O ATOM 56 CB TYR A 4 -6.682 3.813 2.952 1.00 0.00 C ATOM 57 CG TYR A 4 -6.114 5.096 3.522 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.373 5.966 2.730 1.00 0.00 C ATOM 59 CD2 TYR A 4 -6.321 5.438 4.853 1.00 0.00 C ATOM 60 CE1 TYR A 4 -4.857 7.139 3.249 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.808 6.607 5.378 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.078 7.455 4.573 1.00 0.00 C ATOM 63 OH TYR A 4 -4.566 8.623 5.091 1.00 0.00 O ATOM 0 H TYR A 4 -7.438 2.541 0.979 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.036 3.778 1.582 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.585 4.046 2.388 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.978 3.161 3.774 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.198 5.722 1.693 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.893 4.778 5.488 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.284 7.804 2.621 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.978 6.856 6.415 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.812 8.697 6.037 1.00 0.00 H new ATOM 73 N LEU A 5 -4.407 2.494 4.009 1.00 0.00 N ATOM 74 CA LEU A 5 -3.618 1.621 4.871 1.00 0.00 C ATOM 75 C LEU A 5 -4.404 0.368 5.244 1.00 0.00 C ATOM 76 O LEU A 5 -5.573 0.446 5.622 1.00 0.00 O ATOM 77 CB LEU A 5 -3.184 2.360 6.136 1.00 0.00 C ATOM 78 CG LEU A 5 -1.975 1.753 6.852 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.690 2.429 6.399 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.136 1.865 8.360 1.00 0.00 C ATOM 0 H LEU A 5 -4.541 3.439 4.369 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.729 1.321 4.317 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.953 3.393 5.875 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.024 2.387 6.830 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.916 0.696 6.591 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.158 1.984 6.919 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.568 2.295 5.324 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.738 3.493 6.629 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.267 1.428 8.852 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.222 2.915 8.640 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.035 1.332 8.671 1.00 0.00 H new ATOM 92 N PHE A 6 -3.752 -0.786 5.133 1.00 0.00 N ATOM 93 CA PHE A 6 -4.384 -2.060 5.460 1.00 0.00 C ATOM 94 C PHE A 6 -5.412 -2.455 4.402 1.00 0.00 C ATOM 95 O PHE A 6 -6.232 -3.346 4.623 1.00 0.00 O ATOM 96 CB PHE A 6 -5.052 -1.980 6.833 1.00 0.00 C ATOM 97 CG PHE A 6 -4.296 -2.702 7.910 1.00 0.00 C ATOM 98 CD1 PHE A 6 -4.409 -4.074 8.050 1.00 0.00 C ATOM 99 CD2 PHE A 6 -3.473 -2.007 8.783 1.00 0.00 C ATOM 100 CE1 PHE A 6 -3.715 -4.742 9.042 1.00 0.00 C ATOM 101 CE2 PHE A 6 -2.777 -2.669 9.777 1.00 0.00 C ATOM 102 CZ PHE A 6 -2.899 -4.039 9.906 1.00 0.00 C ATOM 0 H PHE A 6 -2.785 -0.865 4.819 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.608 -2.825 5.482 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.160 -0.933 7.115 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.057 -2.396 6.764 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.046 -4.629 7.377 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.375 -0.936 8.685 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.811 -5.813 9.141 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.139 -2.116 10.451 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.357 -4.559 10.682 1.00 0.00 H new ATOM 112 N GLY A 7 -5.357 -1.792 3.248 1.00 0.00 N ATOM 113 CA GLY A 7 -6.287 -2.095 2.174 1.00 0.00 C ATOM 114 C GLY A 7 -5.773 -3.191 1.258 1.00 0.00 C ATOM 115 O GLY A 7 -4.638 -3.133 0.786 1.00 0.00 O ATOM 0 H GLY A 7 -4.686 -1.052 3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.243 -2.399 2.600 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.470 -1.193 1.590 1.00 0.00 H new ATOM 119 N GLY A 8 -6.609 -4.195 1.006 1.00 0.00 N ATOM 120 CA GLY A 8 -6.211 -5.293 0.143 1.00 0.00 C ATOM 121 C GLY A 8 -5.797 -4.828 -1.240 1.00 0.00 C ATOM 122 O GLY A 8 -6.540 -4.106 -1.906 1.00 0.00 O ATOM 0 H GLY A 8 -7.554 -4.267 1.384 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.383 -5.831 0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.038 -5.997 0.053 1.00 0.00 H new ATOM 126 N CYS A 9 -4.607 -5.237 -1.675 1.00 0.00 N ATOM 127 CA CYS A 9 -4.102 -4.850 -2.988 1.00 0.00 C ATOM 128 C CYS A 9 -3.433 -6.026 -3.692 1.00 0.00 C ATOM 129 O CYS A 9 -2.672 -6.777 -3.079 1.00 0.00 O ATOM 130 CB CYS A 9 -3.111 -3.693 -2.856 1.00 0.00 C ATOM 131 SG CYS A 9 -1.739 -4.007 -1.696 1.00 0.00 S ATOM 0 H CYS A 9 -3.977 -5.834 -1.139 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.952 -4.529 -3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.696 -3.472 -3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.650 -2.804 -2.530 1.00 0.00 H new ATOM 136 N LYS A 10 -3.714 -6.175 -4.984 1.00 0.00 N ATOM 137 CA LYS A 10 -3.132 -7.254 -5.775 1.00 0.00 C ATOM 138 C LYS A 10 -1.724 -6.887 -6.221 1.00 0.00 C ATOM 139 O LYS A 10 -0.902 -7.754 -6.519 1.00 0.00 O ATOM 140 CB LYS A 10 -4.008 -7.559 -6.992 1.00 0.00 C ATOM 141 CG LYS A 10 -5.249 -8.373 -6.664 1.00 0.00 C ATOM 142 CD LYS A 10 -4.953 -9.865 -6.675 1.00 0.00 C ATOM 143 CE LYS A 10 -5.231 -10.479 -8.037 1.00 0.00 C ATOM 144 NZ LYS A 10 -4.011 -10.508 -8.890 1.00 0.00 N ATOM 0 H LYS A 10 -4.341 -5.562 -5.505 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.079 -8.146 -5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.312 -6.620 -7.454 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.414 -8.099 -7.729 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.628 -8.083 -5.684 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.033 -8.151 -7.387 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.910 -10.032 -6.406 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.561 -10.363 -5.920 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.609 -11.493 -7.908 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.013 -9.909 -8.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.153 -11.175 -9.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.831 -9.557 -9.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.196 -10.813 -8.320 1.00 0.00 H new ATOM 158 N THR A 11 -1.457 -5.591 -6.251 1.00 0.00 N ATOM 159 CA THR A 11 -0.150 -5.076 -6.643 1.00 0.00 C ATOM 160 C THR A 11 0.063 -3.684 -6.082 1.00 0.00 C ATOM 161 O THR A 11 -0.796 -3.149 -5.382 1.00 0.00 O ATOM 162 CB THR A 11 -0.002 -5.029 -8.167 1.00 0.00 C ATOM 163 OG1 THR A 11 0.425 -3.742 -8.599 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.279 -5.365 -8.902 1.00 0.00 C ATOM 0 H THR A 11 -2.134 -4.868 -6.006 1.00 0.00 H new ATOM 0 HA THR A 11 0.601 -5.755 -6.238 1.00 0.00 H new ATOM 0 HB THR A 11 0.744 -5.787 -8.405 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.514 -3.737 -9.575 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.105 -5.313 -9.977 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.599 -6.372 -8.634 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.056 -4.652 -8.626 1.00 0.00 H new ATOM 172 N THR A 12 1.202 -3.098 -6.412 1.00 0.00 N ATOM 173 CA THR A 12 1.516 -1.754 -5.954 1.00 0.00 C ATOM 174 C THR A 12 0.548 -0.748 -6.562 1.00 0.00 C ATOM 175 O THR A 12 0.202 0.256 -5.938 1.00 0.00 O ATOM 176 CB THR A 12 2.946 -1.373 -6.318 1.00 0.00 C ATOM 177 OG1 THR A 12 3.878 -2.062 -5.503 1.00 0.00 O ATOM 178 CG2 THR A 12 3.199 0.105 -6.163 1.00 0.00 C ATOM 0 H THR A 12 1.922 -3.529 -6.992 1.00 0.00 H new ATOM 0 HA THR A 12 1.417 -1.739 -4.869 1.00 0.00 H new ATOM 0 HB THR A 12 3.075 -1.652 -7.364 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.439 -2.349 -4.675 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.231 0.328 -6.434 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.525 0.660 -6.815 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.024 0.397 -5.128 1.00 0.00 H new ATOM 186 N SER A 13 0.108 -1.031 -7.785 1.00 0.00 N ATOM 187 CA SER A 13 -0.824 -0.165 -8.482 1.00 0.00 C ATOM 188 C SER A 13 -2.264 -0.507 -8.109 1.00 0.00 C ATOM 189 O SER A 13 -3.152 -0.519 -8.961 1.00 0.00 O ATOM 190 CB SER A 13 -0.635 -0.284 -9.997 1.00 0.00 C ATOM 191 OG SER A 13 -1.376 -1.373 -10.520 1.00 0.00 O ATOM 0 H SER A 13 0.387 -1.859 -8.312 1.00 0.00 H new ATOM 0 HA SER A 13 -0.621 0.862 -8.180 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.952 0.641 -10.480 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.423 -0.417 -10.225 1.00 0.00 H new ATOM 0 HG SER A 13 -2.334 -1.186 -10.437 1.00 0.00 H new ATOM 197 N ASP A 14 -2.482 -0.789 -6.830 1.00 0.00 N ATOM 198 CA ASP A 14 -3.806 -1.137 -6.334 1.00 0.00 C ATOM 199 C ASP A 14 -4.081 -0.435 -5.008 1.00 0.00 C ATOM 200 O ASP A 14 -5.035 -0.769 -4.305 1.00 0.00 O ATOM 201 CB ASP A 14 -3.922 -2.655 -6.158 1.00 0.00 C ATOM 202 CG ASP A 14 -4.263 -3.364 -7.454 1.00 0.00 C ATOM 203 OD1 ASP A 14 -3.725 -2.967 -8.507 1.00 0.00 O ATOM 204 OD2 ASP A 14 -5.069 -4.319 -7.415 1.00 0.00 O ATOM 0 H ASP A 14 -1.754 -0.783 -6.115 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.546 -0.807 -7.063 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.981 -3.046 -5.770 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.689 -2.874 -5.415 1.00 0.00 H new ATOM 209 N CYS A 15 -3.231 0.532 -4.665 1.00 0.00 N ATOM 210 CA CYS A 15 -3.382 1.267 -3.418 1.00 0.00 C ATOM 211 C CYS A 15 -3.364 2.772 -3.640 1.00 0.00 C ATOM 212 O CYS A 15 -3.073 3.258 -4.732 1.00 0.00 O ATOM 213 CB CYS A 15 -2.268 0.883 -2.445 1.00 0.00 C ATOM 214 SG CYS A 15 -2.049 -0.910 -2.243 1.00 0.00 S ATOM 0 H CYS A 15 -2.435 0.821 -5.233 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.352 1.000 -2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.330 1.316 -2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.481 1.325 -1.472 1.00 0.00 H new ATOM 219 N CYS A 16 -3.691 3.495 -2.579 1.00 0.00 N ATOM 220 CA CYS A 16 -3.738 4.945 -2.597 1.00 0.00 C ATOM 221 C CYS A 16 -2.412 5.569 -3.009 1.00 0.00 C ATOM 222 O CYS A 16 -1.698 5.037 -3.859 1.00 0.00 O ATOM 223 CB CYS A 16 -4.215 5.445 -1.236 1.00 0.00 C ATOM 224 SG CYS A 16 -5.799 4.703 -0.726 1.00 0.00 S ATOM 0 H CYS A 16 -3.932 3.087 -1.676 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.450 5.260 -3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.456 5.222 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.321 6.529 -1.269 1.00 0.00 H new ATOM 229 N LYS A 17 -2.117 6.723 -2.439 1.00 0.00 N ATOM 230 CA LYS A 17 -0.907 7.461 -2.776 1.00 0.00 C ATOM 231 C LYS A 17 0.260 7.105 -1.872 1.00 0.00 C ATOM 232 O LYS A 17 1.229 6.479 -2.300 1.00 0.00 O ATOM 233 CB LYS A 17 -1.175 8.965 -2.695 1.00 0.00 C ATOM 234 CG LYS A 17 -0.903 9.705 -3.994 1.00 0.00 C ATOM 235 CD LYS A 17 -2.069 9.581 -4.963 1.00 0.00 C ATOM 236 CE LYS A 17 -2.918 10.842 -4.976 1.00 0.00 C ATOM 237 NZ LYS A 17 -4.157 10.688 -4.164 1.00 0.00 N ATOM 0 H LYS A 17 -2.701 7.174 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.633 7.181 -3.793 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.214 9.125 -2.407 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.556 9.393 -1.907 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.716 10.758 -3.782 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.000 9.308 -4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.691 9.385 -5.966 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.687 8.728 -4.683 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.333 11.677 -4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.186 11.088 -6.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.707 11.570 -4.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.728 9.908 -4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.902 10.479 -3.178 1.00 0.00 H new ATOM 251 N HIS A 18 0.170 7.542 -0.627 1.00 0.00 N ATOM 252 CA HIS A 18 1.225 7.311 0.342 1.00 0.00 C ATOM 253 C HIS A 18 1.451 5.829 0.602 1.00 0.00 C ATOM 254 O HIS A 18 2.413 5.447 1.268 1.00 0.00 O ATOM 255 CB HIS A 18 0.903 8.025 1.650 1.00 0.00 C ATOM 256 CG HIS A 18 1.084 9.510 1.575 1.00 0.00 C ATOM 257 ND1 HIS A 18 0.781 10.248 0.450 1.00 0.00 N ATOM 258 CD2 HIS A 18 1.546 10.395 2.491 1.00 0.00 C ATOM 259 CE1 HIS A 18 1.048 11.521 0.676 1.00 0.00 C ATOM 260 NE2 HIS A 18 1.513 11.637 1.906 1.00 0.00 N ATOM 0 H HIS A 18 -0.629 8.062 -0.263 1.00 0.00 H new ATOM 0 HA HIS A 18 2.146 7.715 -0.079 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.127 7.805 1.932 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.541 7.628 2.439 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.878 10.167 3.493 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.910 12.330 -0.026 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.801 12.509 2.350 1.00 0.00 H new ATOM 269 N LEU A 19 0.555 5.001 0.095 1.00 0.00 N ATOM 270 CA LEU A 19 0.655 3.561 0.297 1.00 0.00 C ATOM 271 C LEU A 19 1.306 2.844 -0.880 1.00 0.00 C ATOM 272 O LEU A 19 1.264 3.312 -2.019 1.00 0.00 O ATOM 273 CB LEU A 19 -0.728 2.969 0.545 1.00 0.00 C ATOM 274 CG LEU A 19 -1.302 3.263 1.926 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.760 3.669 1.822 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.137 2.055 2.833 1.00 0.00 C ATOM 0 H LEU A 19 -0.249 5.297 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 19 1.293 3.411 1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.415 3.353 -0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.677 1.889 0.409 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.751 4.096 2.363 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.152 3.875 2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.845 4.564 1.206 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.331 2.860 1.367 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.551 2.279 3.816 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.663 1.203 2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.078 1.816 2.931 1.00 0.00 H new ATOM 288 N GLY A 20 1.888 1.688 -0.581 1.00 0.00 N ATOM 289 CA GLY A 20 2.533 0.872 -1.590 1.00 0.00 C ATOM 290 C GLY A 20 2.322 -0.603 -1.318 1.00 0.00 C ATOM 291 O GLY A 20 2.551 -1.069 -0.200 1.00 0.00 O ATOM 0 H GLY A 20 1.924 1.297 0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.136 1.124 -2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.600 1.092 -1.611 1.00 0.00 H new ATOM 295 N CYS A 21 1.863 -1.341 -2.325 1.00 0.00 N ATOM 296 CA CYS A 21 1.610 -2.765 -2.160 1.00 0.00 C ATOM 297 C CYS A 21 2.915 -3.551 -2.089 1.00 0.00 C ATOM 298 O CYS A 21 3.812 -3.356 -2.909 1.00 0.00 O ATOM 299 CB CYS A 21 0.742 -3.289 -3.303 1.00 0.00 C ATOM 300 SG CYS A 21 -0.258 -4.751 -2.874 1.00 0.00 S ATOM 0 H CYS A 21 1.661 -0.978 -3.256 1.00 0.00 H new ATOM 0 HA CYS A 21 1.077 -2.903 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.076 -2.492 -3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.385 -3.538 -4.147 1.00 0.00 H new ATOM 405 N TYR A 27 -2.104 -6.509 1.872 1.00 0.00 N ATOM 406 CA TYR A 27 -2.666 -5.174 2.034 1.00 0.00 C ATOM 407 C TYR A 27 -1.687 -4.108 1.561 1.00 0.00 C ATOM 408 O TYR A 27 -0.663 -4.414 0.950 1.00 0.00 O ATOM 409 CB TYR A 27 -3.035 -4.925 3.498 1.00 0.00 C ATOM 410 CG TYR A 27 -1.898 -5.180 4.459 1.00 0.00 C ATOM 411 CD1 TYR A 27 -1.536 -6.474 4.814 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.182 -4.125 5.012 1.00 0.00 C ATOM 413 CE1 TYR A 27 -0.496 -6.710 5.692 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.139 -4.351 5.890 1.00 0.00 C ATOM 415 CZ TYR A 27 0.200 -5.645 6.227 1.00 0.00 C ATOM 416 OH TYR A 27 1.235 -5.875 7.102 1.00 0.00 O ATOM 0 HA TYR A 27 -3.566 -5.113 1.422 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.370 -3.894 3.609 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.877 -5.564 3.766 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.077 -7.310 4.396 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.445 -3.111 4.751 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.229 -7.722 5.958 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.407 -3.519 6.310 1.00 0.00 H new ATOM 0 HH TYR A 27 1.620 -5.020 7.385 1.00 0.00 H new ATOM 426 N CYS A 28 -2.013 -2.856 1.850 1.00 0.00 N ATOM 427 CA CYS A 28 -1.172 -1.733 1.459 1.00 0.00 C ATOM 428 C CYS A 28 -0.456 -1.135 2.662 1.00 0.00 C ATOM 429 O CYS A 28 -1.039 -1.001 3.739 1.00 0.00 O ATOM 430 CB CYS A 28 -2.019 -0.664 0.771 1.00 0.00 C ATOM 431 SG CYS A 28 -3.089 -1.315 -0.551 1.00 0.00 S ATOM 0 H CYS A 28 -2.858 -2.591 2.356 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.417 -2.100 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.640 -0.169 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.359 0.095 0.351 1.00 0.00 H new ATOM 436 N ALA A 29 0.807 -0.770 2.473 1.00 0.00 N ATOM 437 CA ALA A 29 1.596 -0.180 3.545 1.00 0.00 C ATOM 438 C ALA A 29 2.217 1.135 3.103 1.00 0.00 C ATOM 439 O ALA A 29 2.606 1.288 1.946 1.00 0.00 O ATOM 440 CB ALA A 29 2.680 -1.145 4.000 1.00 0.00 C ATOM 0 H ALA A 29 1.305 -0.872 1.589 1.00 0.00 H new ATOM 0 HA ALA A 29 0.929 0.021 4.383 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.261 -0.688 4.802 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.220 -2.064 4.363 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.337 -1.375 3.162 1.00 0.00 H new ATOM 446 N TRP A 30 2.313 2.080 4.028 1.00 0.00 N ATOM 447 CA TRP A 30 2.891 3.382 3.725 1.00 0.00 C ATOM 448 C TRP A 30 4.065 3.240 2.762 1.00 0.00 C ATOM 449 O TRP A 30 4.646 2.162 2.625 1.00 0.00 O ATOM 450 CB TRP A 30 3.356 4.069 5.010 1.00 0.00 C ATOM 451 CG TRP A 30 2.227 4.538 5.877 1.00 0.00 C ATOM 452 CD1 TRP A 30 2.102 4.361 7.223 1.00 0.00 C ATOM 453 CD2 TRP A 30 1.065 5.264 5.457 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.933 4.930 7.667 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.280 5.491 6.602 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.614 5.742 4.224 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -0.933 6.176 6.550 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.588 6.423 4.174 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.349 6.634 5.329 1.00 0.00 C ATOM 0 H TRP A 30 1.999 1.970 4.992 1.00 0.00 H new ATOM 0 HA TRP A 30 2.122 3.993 3.252 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.978 3.377 5.578 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.983 4.922 4.751 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.817 3.848 7.849 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.605 4.934 8.633 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.194 5.582 3.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.523 6.339 7.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.946 6.799 3.227 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.284 7.169 5.256 1.00 0.00 H new