USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 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 LYS NZ :NH3+ -172:sc= 0.00933 (180deg=0.00623) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 7:sc= 0.267 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 43:sc= 0.351 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.183 -2.148 1.670 1.00 0.00 N ATOM 2 CA ARG A 1 -8.927 -2.861 1.995 1.00 0.00 C ATOM 3 C ARG A 1 -7.726 -1.928 1.671 1.00 0.00 C ATOM 4 O ARG A 1 -7.306 -1.819 0.514 1.00 0.00 O ATOM 5 CB ARG A 1 -8.909 -4.216 1.235 1.00 0.00 C ATOM 6 CG ARG A 1 -7.761 -5.162 1.648 1.00 0.00 C ATOM 7 CD ARG A 1 -7.704 -6.444 0.797 1.00 0.00 C ATOM 8 NE ARG A 1 -6.591 -7.336 1.213 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.341 -7.310 0.716 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.922 -6.456 -0.208 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.484 -8.189 1.180 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.995 -2.762 1.882 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.247 -1.280 2.239 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.190 -1.901 0.660 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.852 -3.103 3.055 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.859 -4.724 1.399 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.834 -4.018 0.166 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.812 -4.633 1.562 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.880 -5.433 2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.650 -6.979 0.883 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.583 -6.178 -0.253 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.792 -8.026 1.937 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.564 -5.760 -0.588 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.958 -6.495 -0.539 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.776 -8.859 1.892 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.526 -8.202 0.829 1.00 0.00 H new ATOM 25 N ILE A 2 -7.188 -1.254 2.706 1.00 0.00 N ATOM 26 CA ILE A 2 -6.048 -0.299 2.560 1.00 0.00 C ATOM 27 C ILE A 2 -5.024 -0.471 3.725 1.00 0.00 C ATOM 28 O ILE A 2 -5.367 -0.848 4.852 1.00 0.00 O ATOM 29 CB ILE A 2 -6.492 1.204 2.352 1.00 0.00 C ATOM 30 CG1 ILE A 2 -7.503 1.824 3.364 1.00 0.00 C ATOM 31 CG2 ILE A 2 -7.019 1.440 0.915 1.00 0.00 C ATOM 32 CD1 ILE A 2 -6.981 2.069 4.788 1.00 0.00 C ATOM 0 H ILE A 2 -7.522 -1.348 3.665 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.543 -0.562 1.631 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.559 1.732 2.546 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.852 2.774 2.960 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.370 1.167 3.426 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.316 2.483 0.803 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.233 1.208 0.196 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.879 0.796 0.733 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.775 2.502 5.397 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.662 1.123 5.226 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.135 2.756 4.752 1.00 0.00 H new ATOM 44 N HIS A 3 -3.745 -0.149 3.443 1.00 0.00 N ATOM 45 CA HIS A 3 -2.692 0.015 4.482 1.00 0.00 C ATOM 46 C HIS A 3 -2.858 1.388 5.201 1.00 0.00 C ATOM 47 O HIS A 3 -3.122 1.433 6.406 1.00 0.00 O ATOM 48 CB HIS A 3 -1.300 -0.183 3.811 1.00 0.00 C ATOM 49 CG HIS A 3 -0.150 -0.411 4.788 1.00 0.00 C ATOM 50 ND1 HIS A 3 0.196 -1.650 5.317 1.00 0.00 N ATOM 51 CD2 HIS A 3 0.701 0.595 5.271 1.00 0.00 C ATOM 52 CE1 HIS A 3 1.260 -1.258 6.090 1.00 0.00 C ATOM 53 NE2 HIS A 3 1.640 0.057 6.127 1.00 0.00 N ATOM 0 H HIS A 3 -3.407 0.006 2.493 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.785 -0.739 5.264 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.356 -1.034 3.132 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.076 0.695 3.205 1.00 0.00 H new ATOM 0 HD2 HIS A 3 0.631 1.641 5.010 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.800 -1.990 6.672 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.398 0.508 6.639 1.00 0.00 H new ATOM 61 N MET A 4 -2.708 2.482 4.435 1.00 0.00 N ATOM 62 CA MET A 4 -2.980 3.860 4.911 1.00 0.00 C ATOM 63 C MET A 4 -3.484 4.661 3.665 1.00 0.00 C ATOM 64 O MET A 4 -4.563 4.366 3.148 1.00 0.00 O ATOM 65 CB MET A 4 -1.751 4.411 5.706 1.00 0.00 C ATOM 66 CG MET A 4 -2.055 5.665 6.548 1.00 0.00 C ATOM 67 SD MET A 4 -0.515 6.386 7.158 1.00 0.00 S ATOM 68 CE MET A 4 -0.108 7.520 5.814 1.00 0.00 C ATOM 0 H MET A 4 -2.394 2.441 3.465 1.00 0.00 H new ATOM 0 HA MET A 4 -3.772 3.939 5.656 1.00 0.00 H new ATOM 0 HB2 MET A 4 -1.377 3.627 6.364 1.00 0.00 H new ATOM 0 HB3 MET A 4 -0.952 4.644 5.002 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.595 6.396 5.946 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.701 5.403 7.386 1.00 0.00 H new ATOM 0 HE1 MET A 4 0.821 8.040 6.046 1.00 0.00 H new ATOM 0 HE2 MET A 4 0.012 6.958 4.888 1.00 0.00 H new ATOM 0 HE3 MET A 4 -0.911 8.247 5.696 1.00 0.00 H new ATOM 78 N VAL A 5 -2.708 5.655 3.210 1.00 0.00 N ATOM 79 CA VAL A 5 -2.848 6.370 1.926 1.00 0.00 C ATOM 80 C VAL A 5 -1.591 7.296 1.990 1.00 0.00 C ATOM 81 O VAL A 5 -1.589 8.425 2.491 1.00 0.00 O ATOM 82 CB VAL A 5 -4.122 7.148 1.490 1.00 0.00 C ATOM 83 CG1 VAL A 5 -5.220 6.290 0.822 1.00 0.00 C ATOM 84 CG2 VAL A 5 -4.757 8.072 2.554 1.00 0.00 C ATOM 0 H VAL A 5 -1.920 6.004 3.756 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.947 5.616 1.145 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.693 7.798 0.728 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.065 6.924 0.555 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.819 5.822 -0.077 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.551 5.518 1.516 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.637 8.560 2.134 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.049 7.481 3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.033 8.828 2.858 1.00 0.00 H new ATOM 94 N TYR A 6 -0.511 6.717 1.492 1.00 0.00 N ATOM 95 CA TYR A 6 0.850 7.300 1.495 1.00 0.00 C ATOM 96 C TYR A 6 1.091 8.088 0.180 1.00 0.00 C ATOM 97 O TYR A 6 1.261 9.310 0.192 1.00 0.00 O ATOM 98 CB TYR A 6 1.865 6.129 1.692 1.00 0.00 C ATOM 99 CG TYR A 6 2.259 5.818 3.143 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.091 6.695 3.846 1.00 0.00 C ATOM 101 CD2 TYR A 6 1.826 4.639 3.762 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.486 6.399 5.148 1.00 0.00 C ATOM 103 CE2 TYR A 6 2.222 4.346 5.065 1.00 0.00 C ATOM 104 CZ TYR A 6 3.051 5.224 5.757 1.00 0.00 C ATOM 105 OH TYR A 6 3.437 4.931 7.038 1.00 0.00 O ATOM 0 H TYR A 6 -0.543 5.796 1.056 1.00 0.00 H new ATOM 0 HA TYR A 6 0.978 8.015 2.308 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.440 5.228 1.251 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.771 6.361 1.132 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.429 7.607 3.376 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.183 3.955 3.228 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.129 7.080 5.685 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.885 3.436 5.539 1.00 0.00 H new ATOM 0 HH TYR A 6 3.044 4.076 7.311 1.00 0.00 H new ATOM 115 N SER A 7 1.126 7.340 -0.930 1.00 0.00 N ATOM 116 CA SER A 7 1.386 7.886 -2.290 1.00 0.00 C ATOM 117 C SER A 7 0.643 7.076 -3.383 1.00 0.00 C ATOM 118 O SER A 7 -0.234 7.622 -4.058 1.00 0.00 O ATOM 119 CB SER A 7 2.904 8.047 -2.572 1.00 0.00 C ATOM 120 OG SER A 7 3.467 9.081 -1.771 1.00 0.00 O ATOM 0 H SER A 7 0.975 6.331 -0.921 1.00 0.00 H new ATOM 0 HA SER A 7 0.971 8.893 -2.325 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.416 7.106 -2.370 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.059 8.274 -3.627 1.00 0.00 H new ATOM 0 HG SER A 7 2.797 9.400 -1.131 1.00 0.00 H new ATOM 126 N LYS A 8 1.020 5.800 -3.565 1.00 0.00 N ATOM 127 CA LYS A 8 0.529 4.945 -4.680 1.00 0.00 C ATOM 128 C LYS A 8 -0.055 3.601 -4.161 1.00 0.00 C ATOM 129 O LYS A 8 0.141 3.149 -3.027 1.00 0.00 O ATOM 130 CB LYS A 8 1.682 4.807 -5.718 1.00 0.00 C ATOM 131 CG LYS A 8 1.398 4.085 -7.056 1.00 0.00 C ATOM 132 CD LYS A 8 2.563 4.199 -8.062 1.00 0.00 C ATOM 133 CE LYS A 8 2.348 3.441 -9.386 1.00 0.00 C ATOM 134 NZ LYS A 8 1.326 4.064 -10.251 1.00 0.00 N ATOM 0 H LYS A 8 1.675 5.323 -2.946 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.318 5.407 -5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.036 5.811 -5.953 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.505 4.285 -5.230 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.197 3.032 -6.859 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.496 4.503 -7.504 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.730 5.253 -8.286 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.471 3.826 -7.589 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.293 3.392 -9.927 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.053 2.415 -9.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.226 3.510 -11.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.415 4.087 -9.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.616 5.034 -10.488 1.00 0.00 H new ATOM 147 N ARG A 9 -0.801 2.990 -5.087 1.00 0.00 N ATOM 148 CA ARG A 9 -1.474 1.675 -4.899 1.00 0.00 C ATOM 149 C ARG A 9 -0.438 0.515 -4.913 1.00 0.00 C ATOM 150 O ARG A 9 -0.091 -0.014 -3.853 1.00 0.00 O ATOM 151 CB ARG A 9 -2.632 1.546 -5.938 1.00 0.00 C ATOM 152 CG ARG A 9 -4.017 2.135 -5.557 1.00 0.00 C ATOM 153 CD ARG A 9 -4.113 3.660 -5.320 1.00 0.00 C ATOM 154 NE ARG A 9 -3.705 4.047 -3.943 1.00 0.00 N ATOM 155 CZ ARG A 9 -3.314 5.277 -3.567 1.00 0.00 C ATOM 156 NH1 ARG A 9 -3.276 6.324 -4.379 1.00 0.00 N ATOM 157 NH2 ARG A 9 -2.939 5.449 -2.320 1.00 0.00 N ATOM 0 H ARG A 9 -0.965 3.393 -6.010 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.937 1.608 -3.914 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.307 2.025 -6.862 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.768 0.487 -6.158 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.720 1.874 -6.348 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.356 1.633 -4.651 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.481 4.178 -6.042 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.137 3.989 -5.499 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.723 3.321 -3.227 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.554 6.223 -5.355 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.968 7.231 -4.028 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.950 4.662 -1.671 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.636 6.369 -2.001 1.00 0.00 H new ATOM 170 N SER A 10 0.103 0.184 -6.098 1.00 0.00 N ATOM 171 CA SER A 10 1.360 -0.602 -6.226 1.00 0.00 C ATOM 172 C SER A 10 2.577 0.302 -5.857 1.00 0.00 C ATOM 173 O SER A 10 3.010 1.128 -6.669 1.00 0.00 O ATOM 174 CB SER A 10 1.467 -1.207 -7.647 1.00 0.00 C ATOM 175 OG SER A 10 1.536 -0.209 -8.664 1.00 0.00 O ATOM 0 H SER A 10 -0.309 0.448 -6.993 1.00 0.00 H new ATOM 0 HA SER A 10 1.355 -1.440 -5.530 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.353 -1.839 -7.703 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.605 -1.849 -7.831 1.00 0.00 H new ATOM 0 HG SER A 10 2.137 0.510 -8.377 1.00 0.00 H new ATOM 181 N GLY A 11 3.072 0.187 -4.613 1.00 0.00 N ATOM 182 CA GLY A 11 4.087 1.132 -4.076 1.00 0.00 C ATOM 183 C GLY A 11 5.087 0.449 -3.134 1.00 0.00 C ATOM 184 O GLY A 11 5.144 0.790 -1.951 1.00 0.00 O ATOM 0 H GLY A 11 2.793 -0.543 -3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.628 1.589 -4.905 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.582 1.937 -3.542 1.00 0.00 H new ATOM 188 N LYS A 12 5.841 -0.496 -3.724 1.00 0.00 N ATOM 189 CA LYS A 12 6.719 -1.509 -3.055 1.00 0.00 C ATOM 190 C LYS A 12 6.951 -1.538 -1.497 1.00 0.00 C ATOM 191 O LYS A 12 6.567 -2.563 -0.924 1.00 0.00 O ATOM 192 CB LYS A 12 8.033 -1.707 -3.865 1.00 0.00 C ATOM 193 CG LYS A 12 7.914 -2.272 -5.306 1.00 0.00 C ATOM 194 CD LYS A 12 7.274 -3.671 -5.476 1.00 0.00 C ATOM 195 CE LYS A 12 8.025 -4.814 -4.767 1.00 0.00 C ATOM 196 NZ LYS A 12 7.405 -6.120 -5.055 1.00 0.00 N ATOM 0 H LYS A 12 5.865 -0.590 -4.739 1.00 0.00 H new ATOM 0 HA LYS A 12 6.057 -2.374 -3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.539 -0.744 -3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.681 -2.374 -3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.335 -1.563 -5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.914 -2.305 -5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.252 -3.636 -5.098 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.212 -3.900 -6.540 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.066 -4.824 -5.090 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.027 -4.639 -3.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.845 -6.852 -4.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.386 -6.073 -4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.546 -6.358 -6.058 1.00 0.00 H new ATOM 209 N PRO A 13 7.515 -0.542 -0.751 1.00 0.00 N ATOM 210 CA PRO A 13 7.577 -0.621 0.734 1.00 0.00 C ATOM 211 C PRO A 13 6.276 -0.211 1.507 1.00 0.00 C ATOM 212 O PRO A 13 5.704 -1.033 2.227 1.00 0.00 O ATOM 213 CB PRO A 13 8.821 0.249 1.029 1.00 0.00 C ATOM 214 CG PRO A 13 8.882 1.281 -0.104 1.00 0.00 C ATOM 215 CD PRO A 13 8.341 0.537 -1.327 1.00 0.00 C ATOM 0 HA PRO A 13 7.655 -1.645 1.100 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.736 0.737 2.000 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.726 -0.358 1.055 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.279 2.159 0.126 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.902 1.629 -0.270 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.751 1.194 -1.965 1.00 0.00 H new ATOM 0 HD3 PRO A 13 9.148 0.138 -1.941 1.00 0.00 H new ATOM 223 N ARG A 14 5.846 1.054 1.371 1.00 0.00 N ATOM 224 CA ARG A 14 4.873 1.712 2.304 1.00 0.00 C ATOM 225 C ARG A 14 3.371 1.673 1.976 1.00 0.00 C ATOM 226 O ARG A 14 2.535 1.141 2.712 1.00 0.00 O ATOM 227 CB ARG A 14 5.418 3.123 2.656 1.00 0.00 C ATOM 228 CG ARG A 14 5.365 4.268 1.614 1.00 0.00 C ATOM 229 CD ARG A 14 6.092 5.539 2.088 1.00 0.00 C ATOM 230 NE ARG A 14 5.836 6.658 1.149 1.00 0.00 N ATOM 231 CZ ARG A 14 6.010 7.960 1.437 1.00 0.00 C ATOM 232 NH1 ARG A 14 6.447 8.410 2.605 1.00 0.00 N ATOM 233 NH2 ARG A 14 5.731 8.839 0.503 1.00 0.00 N ATOM 0 H ARG A 14 6.155 1.664 0.614 1.00 0.00 H new ATOM 0 HA ARG A 14 4.840 1.069 3.184 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.878 3.466 3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.461 3.002 2.948 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.813 3.925 0.681 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.324 4.509 1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.752 5.809 3.088 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.163 5.350 2.156 1.00 0.00 H new ATOM 0 HE ARG A 14 5.503 6.422 0.214 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.674 7.753 3.352 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.556 9.413 2.757 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.394 8.526 -0.407 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.852 9.835 0.688 1.00 0.00 H new ATOM 246 N GLY A 15 3.096 2.251 0.819 1.00 0.00 N ATOM 247 CA GLY A 15 1.795 2.099 0.123 1.00 0.00 C ATOM 248 C GLY A 15 1.462 0.700 -0.452 1.00 0.00 C ATOM 249 O GLY A 15 0.402 0.546 -1.059 1.00 0.00 O ATOM 0 H GLY A 15 3.760 2.844 0.321 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.004 2.375 0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.763 2.818 -0.696 1.00 0.00 H new ATOM 253 N TYR A 16 2.355 -0.292 -0.277 1.00 0.00 N ATOM 254 CA TYR A 16 2.152 -1.658 -0.834 1.00 0.00 C ATOM 255 C TYR A 16 1.339 -2.612 0.070 1.00 0.00 C ATOM 256 O TYR A 16 0.394 -3.235 -0.417 1.00 0.00 O ATOM 257 CB TYR A 16 3.524 -2.274 -1.204 1.00 0.00 C ATOM 258 CG TYR A 16 3.560 -3.451 -2.198 1.00 0.00 C ATOM 259 CD1 TYR A 16 2.998 -3.325 -3.474 1.00 0.00 C ATOM 260 CD2 TYR A 16 4.284 -4.608 -1.883 1.00 0.00 C ATOM 261 CE1 TYR A 16 3.152 -4.337 -4.415 1.00 0.00 C ATOM 262 CE2 TYR A 16 4.445 -5.616 -2.831 1.00 0.00 C ATOM 263 CZ TYR A 16 3.871 -5.483 -4.093 1.00 0.00 C ATOM 264 OH TYR A 16 4.008 -6.489 -5.014 1.00 0.00 O ATOM 0 H TYR A 16 3.225 -0.181 0.244 1.00 0.00 H new ATOM 0 HA TYR A 16 1.537 -1.537 -1.726 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.145 -1.477 -1.612 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.998 -2.606 -0.280 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.441 -2.436 -3.729 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.719 -4.719 -0.901 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.713 -4.233 -5.396 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.015 -6.500 -2.587 1.00 0.00 H new ATOM 0 HH TYR A 16 4.540 -7.216 -4.628 1.00 0.00 H new ATOM 274 N ALA A 17 1.747 -2.760 1.342 1.00 0.00 N ATOM 275 CA ALA A 17 1.389 -3.931 2.203 1.00 0.00 C ATOM 276 C ALA A 17 -0.058 -4.285 2.639 1.00 0.00 C ATOM 277 O ALA A 17 -0.290 -5.256 3.364 1.00 0.00 O ATOM 278 CB ALA A 17 2.435 -4.052 3.326 1.00 0.00 C ATOM 0 H ALA A 17 2.337 -2.076 1.816 1.00 0.00 H new ATOM 0 HA ALA A 17 1.412 -4.735 1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.188 -4.901 3.963 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.422 -4.201 2.889 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.436 -3.140 3.922 1.00 0.00 H new ATOM 284 N PHE A 18 -0.996 -3.503 2.130 1.00 0.00 N ATOM 285 CA PHE A 18 -2.473 -3.787 2.205 1.00 0.00 C ATOM 286 C PHE A 18 -3.485 -3.089 1.254 1.00 0.00 C ATOM 287 O PHE A 18 -4.673 -3.411 1.187 1.00 0.00 O ATOM 288 CB PHE A 18 -2.998 -3.642 3.657 1.00 0.00 C ATOM 289 CG PHE A 18 -3.364 -4.938 4.388 1.00 0.00 C ATOM 290 CD1 PHE A 18 -4.498 -5.662 4.003 1.00 0.00 C ATOM 291 CD2 PHE A 18 -2.596 -5.390 5.466 1.00 0.00 C ATOM 292 CE1 PHE A 18 -4.846 -6.832 4.674 1.00 0.00 C ATOM 293 CE2 PHE A 18 -2.945 -6.562 6.135 1.00 0.00 C ATOM 294 CZ PHE A 18 -4.069 -7.282 5.738 1.00 0.00 C ATOM 0 H PHE A 18 -0.780 -2.634 1.641 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.461 -4.807 1.822 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.239 -3.123 4.243 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.880 -3.001 3.638 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.106 -5.312 3.182 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.729 -4.829 5.781 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.719 -7.390 4.369 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.344 -6.912 6.961 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.338 -8.191 6.256 1.00 0.00 H new ATOM 304 N ILE A 19 -2.929 -2.170 0.518 1.00 0.00 N ATOM 305 CA ILE A 19 -3.605 -1.499 -0.637 1.00 0.00 C ATOM 306 C ILE A 19 -3.598 -2.418 -1.899 1.00 0.00 C ATOM 307 O ILE A 19 -4.668 -2.824 -2.361 1.00 0.00 O ATOM 308 CB ILE A 19 -3.038 -0.054 -0.940 1.00 0.00 C ATOM 309 CG1 ILE A 19 -2.893 0.862 0.311 1.00 0.00 C ATOM 310 CG2 ILE A 19 -3.884 0.633 -2.040 1.00 0.00 C ATOM 311 CD1 ILE A 19 -2.343 2.287 0.111 1.00 0.00 C ATOM 0 H ILE A 19 -1.979 -1.836 0.678 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.644 -1.342 -0.346 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.019 -0.202 -1.297 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.875 0.947 0.777 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.245 0.352 1.024 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.484 1.627 -2.239 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.848 0.037 -2.952 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.917 0.719 -1.704 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.302 2.799 1.072 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.341 2.234 -0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.997 2.838 -0.566 1.00 0.00 H new ATOM 323 N GLU A 20 -2.405 -2.739 -2.425 1.00 0.00 N ATOM 324 CA GLU A 20 -2.255 -3.764 -3.504 1.00 0.00 C ATOM 325 C GLU A 20 -1.960 -5.196 -2.982 1.00 0.00 C ATOM 326 O GLU A 20 -2.546 -6.168 -3.464 1.00 0.00 O ATOM 327 CB GLU A 20 -1.112 -3.297 -4.455 1.00 0.00 C ATOM 328 CG GLU A 20 -1.072 -3.919 -5.871 1.00 0.00 C ATOM 329 CD GLU A 20 -0.599 -5.376 -5.955 1.00 0.00 C ATOM 330 OE1 GLU A 20 0.515 -5.755 -5.598 1.00 0.00 O ATOM 331 OE2 GLU A 20 -1.563 -6.205 -6.463 1.00 0.00 O ATOM 0 H GLU A 20 -1.526 -2.313 -2.131 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.211 -3.837 -4.023 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.184 -2.215 -4.563 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.160 -3.506 -3.967 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.072 -3.857 -6.301 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.418 -3.310 -6.495 1.00 0.00 H new ATOM 339 N TYR A 21 -1.055 -5.291 -1.995 1.00 0.00 N ATOM 340 CA TYR A 21 -0.435 -6.586 -1.611 1.00 0.00 C ATOM 341 C TYR A 21 -1.165 -7.223 -0.409 1.00 0.00 C ATOM 342 O TYR A 21 -1.901 -8.203 -0.515 1.00 0.00 O ATOM 343 CB TYR A 21 1.087 -6.355 -1.422 1.00 0.00 C ATOM 344 CG TYR A 21 1.942 -7.617 -1.233 1.00 0.00 C ATOM 345 CD1 TYR A 21 2.266 -8.420 -2.334 1.00 0.00 C ATOM 346 CD2 TYR A 21 2.444 -7.947 0.030 1.00 0.00 C ATOM 347 CE1 TYR A 21 3.082 -9.536 -2.171 1.00 0.00 C ATOM 348 CE2 TYR A 21 3.258 -9.066 0.190 1.00 0.00 C ATOM 349 CZ TYR A 21 3.578 -9.858 -0.911 1.00 0.00 C ATOM 350 OH TYR A 21 4.384 -10.956 -0.755 1.00 0.00 O ATOM 351 OXT TYR A 21 -0.895 -6.599 0.779 1.00 0.00 O ATOM 0 H TYR A 21 -0.732 -4.495 -1.446 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.547 -7.331 -2.398 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.462 -5.813 -2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.231 -5.709 -0.556 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.882 -8.173 -3.312 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.200 -7.332 0.884 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.330 -10.152 -3.023 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.641 -9.320 1.167 1.00 0.00 H new ATOM 0 HH TYR A 21 4.645 -11.039 0.186 1.00 0.00 H new