USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 262 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.119 (180deg=-0.156) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.12 USER MOD Single : A 25 ASN : amide:sc= -1.55 K(o=-1.6,f=-12!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.800 2.502 4.329 1.00 63.44 N ATOM 2 CA CYS A 1 -2.473 2.443 4.914 1.00 32.01 C ATOM 3 C CYS A 1 -1.589 3.426 4.199 1.00 21.14 C ATOM 4 O CYS A 1 -0.369 3.432 4.351 1.00 3.42 O ATOM 5 CB CYS A 1 -1.908 1.039 4.763 1.00 21.22 C ATOM 6 SG CYS A 1 -1.773 0.511 3.025 1.00 22.43 S ATOM 0 H3 CYS A 1 -4.059 1.565 3.960 1.00 63.44 H new ATOM 0 HA CYS A 1 -2.522 2.691 5.974 1.00 32.01 H new ATOM 0 HB2 CYS A 1 -0.923 0.998 5.227 1.00 21.22 H new ATOM 0 HB3 CYS A 1 -2.544 0.337 5.302 1.00 21.22 H new ATOM 11 N GLU A 2 -2.217 4.278 3.454 1.00 45.43 N ATOM 12 CA GLU A 2 -1.522 5.217 2.632 1.00 15.51 C ATOM 13 C GLU A 2 -1.364 6.535 3.371 1.00 32.23 C ATOM 14 O GLU A 2 -1.975 6.739 4.436 1.00 21.42 O ATOM 15 CB GLU A 2 -2.279 5.435 1.338 1.00 44.15 C ATOM 16 CG GLU A 2 -2.542 4.183 0.524 1.00 2.40 C ATOM 17 CD GLU A 2 -3.246 4.511 -0.759 1.00 43.24 C ATOM 18 OE1 GLU A 2 -4.495 4.557 -0.778 1.00 52.11 O ATOM 19 OE2 GLU A 2 -2.562 4.792 -1.760 1.00 3.14 O1- ATOM 0 H GLU A 2 -3.233 4.343 3.398 1.00 45.43 H new ATOM 0 HA GLU A 2 -0.534 4.820 2.399 1.00 15.51 H new ATOM 0 HB2 GLU A 2 -3.235 5.906 1.570 1.00 44.15 H new ATOM 0 HB3 GLU A 2 -1.718 6.138 0.722 1.00 44.15 H new ATOM 0 HG2 GLU A 2 -1.599 3.682 0.307 1.00 2.40 H new ATOM 0 HG3 GLU A 2 -3.146 3.487 1.106 1.00 2.40 H new ATOM 26 N ALA A 3 -0.570 7.414 2.812 1.00 73.14 N ATOM 27 CA ALA A 3 -0.282 8.697 3.359 1.00 20.44 C ATOM 28 C ALA A 3 0.408 9.488 2.281 1.00 75.51 C ATOM 29 O ALA A 3 1.139 8.918 1.459 1.00 72.11 O ATOM 30 CB ALA A 3 0.609 8.576 4.587 1.00 64.30 C ATOM 0 H ALA A 3 -0.092 7.239 1.928 1.00 73.14 H new ATOM 0 HA ALA A 3 -1.199 9.192 3.679 1.00 20.44 H new ATOM 0 HB1 ALA A 3 0.815 9.569 4.986 1.00 64.30 H new ATOM 0 HB2 ALA A 3 0.104 7.977 5.345 1.00 64.30 H new ATOM 0 HB3 ALA A 3 1.547 8.095 4.310 1.00 64.30 H new ATOM 36 N ILE A 4 0.142 10.751 2.236 1.00 64.41 N ATOM 37 CA ILE A 4 0.720 11.624 1.233 1.00 1.01 C ATOM 38 C ILE A 4 1.824 12.491 1.852 1.00 12.40 C ATOM 39 O ILE A 4 2.737 12.943 1.164 1.00 41.34 O ATOM 40 CB ILE A 4 -0.378 12.507 0.547 1.00 54.24 C ATOM 41 CG1 ILE A 4 -1.489 11.607 -0.034 1.00 50.52 C ATOM 42 CG2 ILE A 4 0.225 13.377 -0.563 1.00 14.20 C ATOM 43 CD1 ILE A 4 -2.642 12.363 -0.670 1.00 0.42 C ATOM 0 H ILE A 4 -0.483 11.222 2.890 1.00 64.41 H new ATOM 0 HA ILE A 4 1.168 11.003 0.457 1.00 1.01 H new ATOM 0 HB ILE A 4 -0.804 13.167 1.302 1.00 54.24 H new ATOM 0 HG12 ILE A 4 -1.050 10.945 -0.780 1.00 50.52 H new ATOM 0 HG13 ILE A 4 -1.881 10.975 0.763 1.00 50.52 H new ATOM 0 HG21 ILE A 4 -0.560 13.979 -1.021 1.00 14.20 H new ATOM 0 HG22 ILE A 4 0.984 14.034 -0.139 1.00 14.20 H new ATOM 0 HG23 ILE A 4 0.680 12.738 -1.320 1.00 14.20 H new ATOM 0 HD11 ILE A 4 -3.376 11.653 -1.052 1.00 0.42 H new ATOM 0 HD12 ILE A 4 -3.111 13.005 0.075 1.00 0.42 H new ATOM 0 HD13 ILE A 4 -2.267 12.974 -1.491 1.00 0.42 H new ATOM 55 N TYR A 5 1.783 12.653 3.159 1.00 35.14 N ATOM 56 CA TYR A 5 2.781 13.458 3.840 1.00 75.31 C ATOM 57 C TYR A 5 3.942 12.570 4.191 1.00 10.34 C ATOM 58 O TYR A 5 5.105 12.927 3.996 1.00 25.45 O ATOM 59 CB TYR A 5 2.199 14.073 5.116 1.00 1.43 C ATOM 60 CG TYR A 5 3.130 15.042 5.818 1.00 51.15 C ATOM 61 CD1 TYR A 5 3.180 16.366 5.434 1.00 23.22 C ATOM 62 CD2 TYR A 5 3.953 14.631 6.861 1.00 24.52 C ATOM 63 CE1 TYR A 5 4.017 17.254 6.062 1.00 51.24 C ATOM 64 CE2 TYR A 5 4.795 15.519 7.494 1.00 73.32 C ATOM 65 CZ TYR A 5 4.820 16.829 7.088 1.00 52.00 C ATOM 66 OH TYR A 5 5.650 17.721 7.712 1.00 31.00 O ATOM 0 H TYR A 5 1.076 12.242 3.768 1.00 35.14 H new ATOM 0 HA TYR A 5 3.103 14.270 3.188 1.00 75.31 H new ATOM 0 HB2 TYR A 5 1.273 14.592 4.867 1.00 1.43 H new ATOM 0 HB3 TYR A 5 1.939 13.271 5.807 1.00 1.43 H new ATOM 0 HD1 TYR A 5 2.550 16.709 4.626 1.00 23.22 H new ATOM 0 HD2 TYR A 5 3.932 13.599 7.180 1.00 24.52 H new ATOM 0 HE1 TYR A 5 4.043 18.287 5.748 1.00 51.24 H new ATOM 0 HE2 TYR A 5 5.429 15.187 8.302 1.00 73.32 H new ATOM 0 HH TYR A 5 6.152 17.262 8.418 1.00 31.00 H new ATOM 76 N ALA A 6 3.626 11.416 4.680 1.00 22.02 N ATOM 77 CA ALA A 6 4.618 10.433 4.996 1.00 41.41 C ATOM 78 C ALA A 6 4.322 9.203 4.198 1.00 31.43 C ATOM 79 O ALA A 6 3.696 8.276 4.688 1.00 61.20 O ATOM 80 CB ALA A 6 4.652 10.129 6.485 1.00 51.43 C ATOM 0 H ALA A 6 2.668 11.124 4.874 1.00 22.02 H new ATOM 0 HA ALA A 6 5.606 10.815 4.740 1.00 41.41 H new ATOM 0 HB1 ALA A 6 5.417 9.379 6.686 1.00 51.43 H new ATOM 0 HB2 ALA A 6 4.883 11.040 7.037 1.00 51.43 H new ATOM 0 HB3 ALA A 6 3.680 9.750 6.801 1.00 51.43 H new ATOM 86 N ALA A 7 4.684 9.252 2.937 1.00 14.21 N ATOM 87 CA ALA A 7 4.414 8.179 2.020 1.00 40.12 C ATOM 88 C ALA A 7 5.181 6.918 2.423 1.00 30.22 C ATOM 89 O ALA A 7 6.423 6.914 2.457 1.00 54.14 O ATOM 90 CB ALA A 7 4.749 8.610 0.602 1.00 3.34 C ATOM 0 H ALA A 7 5.176 10.043 2.521 1.00 14.21 H new ATOM 0 HA ALA A 7 3.352 7.938 2.057 1.00 40.12 H new ATOM 0 HB1 ALA A 7 4.541 7.791 -0.086 1.00 3.34 H new ATOM 0 HB2 ALA A 7 4.142 9.474 0.331 1.00 3.34 H new ATOM 0 HB3 ALA A 7 5.805 8.875 0.542 1.00 3.34 H new ATOM 96 N PRO A 8 4.453 5.849 2.768 1.00 3.31 N ATOM 97 CA PRO A 8 5.048 4.605 3.215 1.00 63.24 C ATOM 98 C PRO A 8 5.611 3.808 2.050 1.00 3.42 C ATOM 99 O PRO A 8 4.881 3.417 1.134 1.00 23.01 O ATOM 100 CB PRO A 8 3.883 3.868 3.866 1.00 64.31 C ATOM 101 CG PRO A 8 2.663 4.374 3.173 1.00 64.31 C ATOM 102 CD PRO A 8 2.974 5.775 2.729 1.00 13.13 C ATOM 0 HA PRO A 8 5.888 4.761 3.892 1.00 63.24 H new ATOM 0 HB2 PRO A 8 3.984 2.789 3.747 1.00 64.31 H new ATOM 0 HB3 PRO A 8 3.839 4.068 4.937 1.00 64.31 H new ATOM 0 HG2 PRO A 8 2.412 3.744 2.320 1.00 64.31 H new ATOM 0 HG3 PRO A 8 1.803 4.361 3.843 1.00 64.31 H new ATOM 0 HD2 PRO A 8 2.592 5.969 1.727 1.00 13.13 H new ATOM 0 HD3 PRO A 8 2.521 6.513 3.391 1.00 13.13 H new ATOM 110 N LYS A 9 6.890 3.586 2.078 1.00 31.50 N ATOM 111 CA LYS A 9 7.568 2.892 1.020 1.00 11.42 C ATOM 112 C LYS A 9 7.510 1.399 1.240 1.00 53.41 C ATOM 113 O LYS A 9 7.205 0.931 2.346 1.00 12.24 O ATOM 114 CB LYS A 9 9.018 3.335 0.938 1.00 12.10 C ATOM 115 CG LYS A 9 9.211 4.807 0.663 1.00 65.45 C ATOM 116 CD LYS A 9 10.677 5.124 0.565 1.00 11.11 C ATOM 117 CE LYS A 9 10.926 6.582 0.261 1.00 62.44 C ATOM 118 NZ LYS A 9 12.371 6.870 0.186 1.00 5.44 N1+ ATOM 0 H LYS A 9 7.499 3.883 2.840 1.00 31.50 H new ATOM 0 HA LYS A 9 7.066 3.133 0.083 1.00 11.42 H new ATOM 0 HB2 LYS A 9 9.514 3.086 1.876 1.00 12.10 H new ATOM 0 HB3 LYS A 9 9.515 2.764 0.154 1.00 12.10 H new ATOM 0 HG2 LYS A 9 8.709 5.081 -0.265 1.00 65.45 H new ATOM 0 HG3 LYS A 9 8.755 5.397 1.458 1.00 65.45 H new ATOM 0 HD2 LYS A 9 11.167 4.861 1.502 1.00 11.11 H new ATOM 0 HD3 LYS A 9 11.129 4.510 -0.214 1.00 11.11 H new ATOM 0 HE2 LYS A 9 10.450 6.846 -0.683 1.00 62.44 H new ATOM 0 HE3 LYS A 9 10.468 7.201 1.033 1.00 62.44 H new ATOM 0 HZ1 LYS A 9 12.514 7.879 -0.024 1.00 5.44 H new ATOM 0 HZ2 LYS A 9 12.819 6.639 1.096 1.00 5.44 H new ATOM 0 HZ3 LYS A 9 12.801 6.296 -0.567 1.00 5.44 H new ATOM 132 N CYS A 10 7.781 0.661 0.205 1.00 44.54 N ATOM 133 CA CYS A 10 7.800 -0.766 0.292 1.00 34.14 C ATOM 134 C CYS A 10 8.967 -1.319 -0.505 1.00 52.53 C ATOM 135 O CYS A 10 9.443 -0.685 -1.470 1.00 75.11 O ATOM 136 CB CYS A 10 6.485 -1.353 -0.227 1.00 31.33 C ATOM 137 SG CYS A 10 6.125 -0.969 -1.976 1.00 75.51 S ATOM 0 H CYS A 10 7.995 1.032 -0.721 1.00 44.54 H new ATOM 0 HA CYS A 10 7.917 -1.049 1.338 1.00 34.14 H new ATOM 0 HB2 CYS A 10 6.511 -2.436 -0.103 1.00 31.33 H new ATOM 0 HB3 CYS A 10 5.667 -0.981 0.390 1.00 31.33 H new ATOM 142 N ARG A 11 9.490 -2.420 -0.052 1.00 31.24 N ATOM 143 CA ARG A 11 10.522 -3.157 -0.755 1.00 0.34 C ATOM 144 C ARG A 11 9.921 -4.487 -1.122 1.00 3.53 C ATOM 145 O ARG A 11 10.126 -5.010 -2.211 1.00 73.01 O ATOM 146 CB ARG A 11 11.704 -3.372 0.167 1.00 21.43 C ATOM 147 CG ARG A 11 12.305 -2.092 0.678 1.00 51.54 C ATOM 148 CD ARG A 11 13.206 -2.351 1.846 1.00 42.03 C ATOM 149 NE ARG A 11 12.469 -2.944 2.973 1.00 61.31 N ATOM 150 CZ ARG A 11 13.012 -3.260 4.147 1.00 14.13 C ATOM 151 NH1 ARG A 11 14.296 -3.014 4.380 1.00 51.31 N1+ ATOM 152 NH2 ARG A 11 12.259 -3.782 5.096 1.00 33.33 N ATOM 0 H ARG A 11 9.212 -2.847 0.832 1.00 31.24 H new ATOM 0 HA ARG A 11 10.866 -2.619 -1.638 1.00 0.34 H new ATOM 0 HB2 ARG A 11 11.388 -3.980 1.015 1.00 21.43 H new ATOM 0 HB3 ARG A 11 12.470 -3.938 -0.363 1.00 21.43 H new ATOM 0 HG2 ARG A 11 12.868 -1.607 -0.119 1.00 51.54 H new ATOM 0 HG3 ARG A 11 11.511 -1.405 0.972 1.00 51.54 H new ATOM 0 HD2 ARG A 11 14.012 -3.020 1.544 1.00 42.03 H new ATOM 0 HD3 ARG A 11 13.669 -1.417 2.164 1.00 42.03 H new ATOM 0 HE ARG A 11 11.473 -3.126 2.846 1.00 61.31 H new ATOM 0 HH11 ARG A 11 14.872 -2.581 3.658 1.00 51.31 H new ATOM 0 HH12 ARG A 11 14.707 -3.258 5.281 1.00 51.31 H new ATOM 0 HH21 ARG A 11 11.266 -3.942 4.929 1.00 33.33 H new ATOM 0 HH22 ARG A 11 12.670 -4.026 5.997 1.00 33.33 H new ATOM 166 N ARG A 12 9.173 -5.002 -0.184 1.00 42.21 N ATOM 167 CA ARG A 12 8.412 -6.209 -0.291 1.00 50.12 C ATOM 168 C ARG A 12 7.042 -5.938 0.232 1.00 32.21 C ATOM 169 O ARG A 12 6.837 -4.982 0.977 1.00 43.01 O ATOM 170 CB ARG A 12 9.088 -7.346 0.471 1.00 52.55 C ATOM 171 CG ARG A 12 9.528 -6.968 1.870 1.00 65.35 C ATOM 172 CD ARG A 12 10.370 -8.042 2.511 1.00 52.35 C ATOM 173 NE ARG A 12 10.792 -7.648 3.858 1.00 62.41 N ATOM 174 CZ ARG A 12 12.036 -7.761 4.332 1.00 52.04 C ATOM 175 NH1 ARG A 12 13.003 -8.268 3.572 1.00 12.25 N1+ ATOM 176 NH2 ARG A 12 12.303 -7.367 5.564 1.00 43.22 N ATOM 0 H ARG A 12 9.075 -4.560 0.730 1.00 42.21 H new ATOM 0 HA ARG A 12 8.349 -6.525 -1.332 1.00 50.12 H new ATOM 0 HB2 ARG A 12 8.400 -8.189 0.532 1.00 52.55 H new ATOM 0 HB3 ARG A 12 9.957 -7.684 -0.094 1.00 52.55 H new ATOM 0 HG2 ARG A 12 10.095 -6.038 1.832 1.00 65.35 H new ATOM 0 HG3 ARG A 12 8.649 -6.780 2.487 1.00 65.35 H new ATOM 0 HD2 ARG A 12 9.803 -8.971 2.562 1.00 52.35 H new ATOM 0 HD3 ARG A 12 11.247 -8.237 1.894 1.00 52.35 H new ATOM 0 HE ARG A 12 10.083 -7.259 4.480 1.00 62.41 H new ATOM 0 HH11 ARG A 12 12.797 -8.573 2.621 1.00 12.25 H new ATOM 0 HH12 ARG A 12 13.950 -8.351 3.940 1.00 12.25 H new ATOM 0 HH21 ARG A 12 11.562 -6.979 6.147 1.00 43.22 H new ATOM 0 HH22 ARG A 12 13.251 -7.451 5.932 1.00 43.22 H new ATOM 190 N ASP A 13 6.125 -6.769 -0.126 1.00 12.01 N ATOM 191 CA ASP A 13 4.733 -6.600 0.205 1.00 23.41 C ATOM 192 C ASP A 13 4.505 -6.691 1.689 1.00 23.14 C ATOM 193 O ASP A 13 3.631 -6.024 2.250 1.00 23.03 O ATOM 194 CB ASP A 13 3.918 -7.641 -0.521 1.00 2.42 C ATOM 195 CG ASP A 13 3.807 -7.392 -2.008 1.00 21.52 C ATOM 196 OD1 ASP A 13 4.701 -7.832 -2.765 1.00 31.23 O1- ATOM 197 OD2 ASP A 13 2.832 -6.761 -2.453 1.00 21.25 O ATOM 0 H ASP A 13 6.317 -7.610 -0.671 1.00 12.01 H new ATOM 0 HA ASP A 13 4.419 -5.605 -0.111 1.00 23.41 H new ATOM 0 HB2 ASP A 13 4.366 -8.621 -0.357 1.00 2.42 H new ATOM 0 HB3 ASP A 13 2.917 -7.673 -0.090 1.00 2.42 H new ATOM 202 N SER A 14 5.326 -7.467 2.324 1.00 65.41 N ATOM 203 CA SER A 14 5.281 -7.655 3.761 1.00 50.01 C ATOM 204 C SER A 14 5.669 -6.379 4.524 1.00 63.31 C ATOM 205 O SER A 14 5.382 -6.243 5.716 1.00 33.14 O ATOM 206 CB SER A 14 6.179 -8.795 4.130 1.00 2.34 C ATOM 207 OG SER A 14 7.438 -8.640 3.522 1.00 0.34 O ATOM 0 H SER A 14 6.062 -8.001 1.862 1.00 65.41 H new ATOM 0 HA SER A 14 4.255 -7.886 4.049 1.00 50.01 H new ATOM 0 HB2 SER A 14 6.294 -8.841 5.213 1.00 2.34 H new ATOM 0 HB3 SER A 14 5.730 -9.737 3.817 1.00 2.34 H new ATOM 0 HG SER A 14 8.017 -9.390 3.772 1.00 0.34 H new ATOM 213 N ASP A 15 6.315 -5.441 3.825 1.00 12.15 N ATOM 214 CA ASP A 15 6.646 -4.127 4.423 1.00 42.11 C ATOM 215 C ASP A 15 5.382 -3.358 4.684 1.00 43.13 C ATOM 216 O ASP A 15 5.337 -2.477 5.548 1.00 14.22 O ATOM 217 CB ASP A 15 7.538 -3.244 3.523 1.00 62.10 C ATOM 218 CG ASP A 15 8.976 -3.669 3.420 1.00 21.41 C ATOM 219 OD1 ASP A 15 9.666 -3.752 4.458 1.00 15.40 O1- ATOM 220 OD2 ASP A 15 9.461 -3.877 2.303 1.00 11.21 O ATOM 0 H ASP A 15 6.619 -5.556 2.858 1.00 12.15 H new ATOM 0 HA ASP A 15 7.195 -4.348 5.338 1.00 42.11 H new ATOM 0 HB2 ASP A 15 7.110 -3.228 2.521 1.00 62.10 H new ATOM 0 HB3 ASP A 15 7.506 -2.222 3.900 1.00 62.10 H new ATOM 225 N CYS A 16 4.359 -3.699 3.948 1.00 33.25 N ATOM 226 CA CYS A 16 3.107 -3.038 4.028 1.00 2.30 C ATOM 227 C CYS A 16 2.218 -3.726 5.055 1.00 63.35 C ATOM 228 O CYS A 16 2.191 -4.957 5.134 1.00 43.01 O ATOM 229 CB CYS A 16 2.474 -3.051 2.653 1.00 4.00 C ATOM 230 SG CYS A 16 3.549 -2.321 1.379 1.00 64.03 S ATOM 0 H CYS A 16 4.384 -4.458 3.268 1.00 33.25 H new ATOM 0 HA CYS A 16 3.240 -2.006 4.351 1.00 2.30 H new ATOM 0 HB2 CYS A 16 2.236 -4.078 2.377 1.00 4.00 H new ATOM 0 HB3 CYS A 16 1.532 -2.503 2.686 1.00 4.00 H new ATOM 235 N PRO A 17 1.513 -2.953 5.874 1.00 34.05 N ATOM 236 CA PRO A 17 0.654 -3.493 6.909 1.00 55.14 C ATOM 237 C PRO A 17 -0.750 -3.822 6.395 1.00 2.24 C ATOM 238 O PRO A 17 -1.079 -3.595 5.207 1.00 3.34 O ATOM 239 CB PRO A 17 0.589 -2.342 7.911 1.00 71.01 C ATOM 240 CG PRO A 17 0.646 -1.119 7.067 1.00 11.02 C ATOM 241 CD PRO A 17 1.496 -1.474 5.873 1.00 63.32 C ATOM 0 HA PRO A 17 1.032 -4.431 7.315 1.00 55.14 H new ATOM 0 HB2 PRO A 17 -0.328 -2.377 8.499 1.00 71.01 H new ATOM 0 HB3 PRO A 17 1.421 -2.379 8.615 1.00 71.01 H new ATOM 0 HG2 PRO A 17 -0.353 -0.813 6.757 1.00 11.02 H new ATOM 0 HG3 PRO A 17 1.078 -0.284 7.619 1.00 11.02 H new ATOM 0 HD2 PRO A 17 1.072 -1.080 4.949 1.00 63.32 H new ATOM 0 HD3 PRO A 17 2.502 -1.063 5.962 1.00 63.32 H new ATOM 249 N GLY A 18 -1.558 -4.363 7.286 1.00 24.34 N ATOM 250 CA GLY A 18 -2.929 -4.668 6.995 1.00 14.15 C ATOM 251 C GLY A 18 -3.084 -5.626 5.845 1.00 34.30 C ATOM 252 O GLY A 18 -2.501 -6.721 5.843 1.00 43.05 O ATOM 0 H GLY A 18 -1.272 -4.601 8.235 1.00 24.34 H new ATOM 0 HA2 GLY A 18 -3.397 -5.094 7.882 1.00 14.15 H new ATOM 0 HA3 GLY A 18 -3.461 -3.744 6.766 1.00 14.15 H new ATOM 256 N ALA A 19 -3.833 -5.214 4.861 1.00 43.50 N ATOM 257 CA ALA A 19 -4.055 -6.011 3.679 1.00 53.02 C ATOM 258 C ALA A 19 -3.384 -5.366 2.479 1.00 14.12 C ATOM 259 O ALA A 19 -3.609 -5.775 1.330 1.00 42.23 O ATOM 260 CB ALA A 19 -5.545 -6.162 3.433 1.00 34.35 C ATOM 0 H ALA A 19 -4.310 -4.313 4.853 1.00 43.50 H new ATOM 0 HA ALA A 19 -3.620 -6.999 3.829 1.00 53.02 H new ATOM 0 HB1 ALA A 19 -5.707 -6.765 2.539 1.00 34.35 H new ATOM 0 HB2 ALA A 19 -6.007 -6.652 4.290 1.00 34.35 H new ATOM 0 HB3 ALA A 19 -5.992 -5.178 3.293 1.00 34.35 H new ATOM 266 N CYS A 20 -2.530 -4.403 2.744 1.00 35.51 N ATOM 267 CA CYS A 20 -1.886 -3.650 1.701 1.00 51.21 C ATOM 268 C CYS A 20 -0.749 -4.427 1.056 1.00 24.24 C ATOM 269 O CYS A 20 -0.146 -5.318 1.673 1.00 74.32 O ATOM 270 CB CYS A 20 -1.363 -2.353 2.269 1.00 62.52 C ATOM 271 SG CYS A 20 -2.634 -1.309 3.019 1.00 65.33 S ATOM 0 H CYS A 20 -2.265 -4.123 3.688 1.00 35.51 H new ATOM 0 HA CYS A 20 -2.626 -3.450 0.926 1.00 51.21 H new ATOM 0 HB2 CYS A 20 -0.604 -2.577 3.018 1.00 62.52 H new ATOM 0 HB3 CYS A 20 -0.871 -1.793 1.474 1.00 62.52 H new ATOM 276 N ILE A 21 -0.453 -4.074 -0.168 1.00 64.50 N ATOM 277 CA ILE A 21 0.588 -4.688 -0.943 1.00 22.45 C ATOM 278 C ILE A 21 1.569 -3.611 -1.378 1.00 10.23 C ATOM 279 O ILE A 21 1.329 -2.405 -1.146 1.00 2.32 O ATOM 280 CB ILE A 21 0.029 -5.402 -2.214 1.00 52.42 C ATOM 281 CG1 ILE A 21 -0.704 -4.400 -3.132 1.00 74.23 C ATOM 282 CG2 ILE A 21 -0.884 -6.564 -1.828 1.00 34.23 C ATOM 283 CD1 ILE A 21 -1.153 -4.986 -4.455 1.00 54.31 C ATOM 0 H ILE A 21 -0.944 -3.331 -0.665 1.00 64.50 H new ATOM 0 HA ILE A 21 1.073 -5.441 -0.322 1.00 22.45 H new ATOM 0 HB ILE A 21 0.872 -5.810 -2.771 1.00 52.42 H new ATOM 0 HG12 ILE A 21 -1.575 -4.011 -2.605 1.00 74.23 H new ATOM 0 HG13 ILE A 21 -0.045 -3.554 -3.327 1.00 74.23 H new ATOM 0 HG21 ILE A 21 -1.261 -7.046 -2.730 1.00 34.23 H new ATOM 0 HG22 ILE A 21 -0.322 -7.288 -1.238 1.00 34.23 H new ATOM 0 HG23 ILE A 21 -1.722 -6.189 -1.240 1.00 34.23 H new ATOM 0 HD11 ILE A 21 -1.659 -4.218 -5.040 1.00 54.31 H new ATOM 0 HD12 ILE A 21 -0.285 -5.349 -5.006 1.00 54.31 H new ATOM 0 HD13 ILE A 21 -1.839 -5.813 -4.272 1.00 54.31 H new ATOM 295 N CYS A 22 2.630 -4.019 -2.006 1.00 31.32 N ATOM 296 CA CYS A 22 3.634 -3.104 -2.482 1.00 15.22 C ATOM 297 C CYS A 22 3.288 -2.699 -3.911 1.00 74.51 C ATOM 298 O CYS A 22 3.227 -3.554 -4.814 1.00 3.43 O ATOM 299 CB CYS A 22 5.018 -3.769 -2.404 1.00 12.03 C ATOM 300 SG CYS A 22 6.414 -2.730 -2.938 1.00 52.23 S ATOM 0 H CYS A 22 2.829 -4.999 -2.206 1.00 31.32 H new ATOM 0 HA CYS A 22 3.661 -2.208 -1.862 1.00 15.22 H new ATOM 0 HB2 CYS A 22 5.194 -4.084 -1.375 1.00 12.03 H new ATOM 0 HB3 CYS A 22 5.004 -4.671 -3.015 1.00 12.03 H new ATOM 305 N ARG A 23 2.996 -1.430 -4.113 1.00 42.52 N ATOM 306 CA ARG A 23 2.612 -0.937 -5.401 1.00 62.31 C ATOM 307 C ARG A 23 3.833 -0.601 -6.248 1.00 31.45 C ATOM 308 O ARG A 23 4.942 -0.414 -5.727 1.00 5.11 O ATOM 309 CB ARG A 23 1.759 0.293 -5.232 1.00 11.52 C ATOM 310 CG ARG A 23 0.522 0.082 -4.390 1.00 63.43 C ATOM 311 CD ARG A 23 -0.482 -0.847 -5.058 1.00 41.44 C ATOM 312 NE ARG A 23 -0.882 -0.386 -6.406 1.00 62.12 N ATOM 313 CZ ARG A 23 -2.036 -0.709 -7.010 1.00 43.41 C ATOM 314 NH1 ARG A 23 -2.997 -1.305 -6.336 1.00 65.54 N1+ ATOM 315 NH2 ARG A 23 -2.241 -0.383 -8.276 1.00 21.41 N ATOM 0 H ARG A 23 3.021 -0.719 -3.382 1.00 42.52 H new ATOM 0 HA ARG A 23 2.046 -1.715 -5.913 1.00 62.31 H new ATOM 0 HB2 ARG A 23 2.362 1.080 -4.779 1.00 11.52 H new ATOM 0 HB3 ARG A 23 1.457 0.650 -6.217 1.00 11.52 H new ATOM 0 HG2 ARG A 23 0.810 -0.332 -3.424 1.00 63.43 H new ATOM 0 HG3 ARG A 23 0.049 1.045 -4.196 1.00 63.43 H new ATOM 0 HD2 ARG A 23 -0.052 -1.846 -5.134 1.00 41.44 H new ATOM 0 HD3 ARG A 23 -1.369 -0.929 -4.429 1.00 41.44 H new ATOM 0 HE ARG A 23 -0.235 0.220 -6.911 1.00 62.12 H new ATOM 0 HH11 ARG A 23 -2.867 -1.524 -5.348 1.00 65.54 H new ATOM 0 HH12 ARG A 23 -3.872 -1.548 -6.801 1.00 65.54 H new ATOM 0 HH21 ARG A 23 -1.520 0.116 -8.797 1.00 21.41 H new ATOM 0 HH22 ARG A 23 -3.120 -0.631 -8.731 1.00 21.41 H new ATOM 329 N GLY A 24 3.594 -0.422 -7.541 1.00 61.21 N ATOM 330 CA GLY A 24 4.649 -0.173 -8.515 1.00 23.21 C ATOM 331 C GLY A 24 5.162 1.247 -8.474 1.00 31.33 C ATOM 332 O GLY A 24 5.926 1.678 -9.342 1.00 45.41 O ATOM 0 H GLY A 24 2.658 -0.446 -7.946 1.00 61.21 H new ATOM 0 HA2 GLY A 24 5.476 -0.858 -8.331 1.00 23.21 H new ATOM 0 HA3 GLY A 24 4.272 -0.389 -9.515 1.00 23.21 H new ATOM 336 N ASN A 25 4.708 1.977 -7.503 1.00 21.13 N ATOM 337 CA ASN A 25 5.174 3.317 -7.252 1.00 3.21 C ATOM 338 C ASN A 25 6.272 3.287 -6.202 1.00 74.30 C ATOM 339 O ASN A 25 7.012 4.244 -6.042 1.00 5.44 O ATOM 340 CB ASN A 25 4.018 4.270 -6.847 1.00 25.32 C ATOM 341 CG ASN A 25 3.116 3.715 -5.751 1.00 43.52 C ATOM 342 OD1 ASN A 25 3.525 2.895 -4.947 1.00 24.51 O ATOM 343 ND2 ASN A 25 1.888 4.160 -5.716 1.00 53.12 N ATOM 0 H ASN A 25 3.992 1.659 -6.849 1.00 21.13 H new ATOM 0 HA ASN A 25 5.586 3.717 -8.179 1.00 3.21 H new ATOM 0 HB2 ASN A 25 4.441 5.217 -6.511 1.00 25.32 H new ATOM 0 HB3 ASN A 25 3.413 4.486 -7.727 1.00 25.32 H new ATOM 0 HD21 ASN A 25 1.243 3.821 -5.002 1.00 53.12 H new ATOM 0 HD22 ASN A 25 1.574 4.846 -6.402 1.00 53.12 H new ATOM 350 N GLY A 26 6.363 2.173 -5.489 1.00 32.50 N ATOM 351 CA GLY A 26 7.401 1.998 -4.502 1.00 5.03 C ATOM 352 C GLY A 26 6.875 2.260 -3.130 1.00 31.32 C ATOM 353 O GLY A 26 7.634 2.383 -2.159 1.00 74.11 O ATOM 0 H GLY A 26 5.727 1.381 -5.581 1.00 32.50 H new ATOM 0 HA2 GLY A 26 7.795 0.983 -4.558 1.00 5.03 H new ATOM 0 HA3 GLY A 26 8.229 2.674 -4.714 1.00 5.03 H new ATOM 357 N TYR A 27 5.576 2.345 -3.057 1.00 34.43 N ATOM 358 CA TYR A 27 4.875 2.664 -1.871 1.00 2.32 C ATOM 359 C TYR A 27 3.797 1.635 -1.590 1.00 43.25 C ATOM 360 O TYR A 27 3.378 0.883 -2.484 1.00 1.11 O ATOM 361 CB TYR A 27 4.250 4.035 -2.044 1.00 5.31 C ATOM 362 CG TYR A 27 5.255 5.156 -2.194 1.00 70.32 C ATOM 363 CD1 TYR A 27 5.945 5.647 -1.103 1.00 54.03 C ATOM 364 CD2 TYR A 27 5.523 5.705 -3.434 1.00 2.14 C ATOM 365 CE1 TYR A 27 6.868 6.658 -1.242 1.00 11.24 C ATOM 366 CE2 TYR A 27 6.444 6.711 -3.582 1.00 13.34 C ATOM 367 CZ TYR A 27 7.113 7.186 -2.483 1.00 1.22 C ATOM 368 OH TYR A 27 8.026 8.194 -2.630 1.00 70.11 O ATOM 0 H TYR A 27 4.965 2.186 -3.858 1.00 34.43 H new ATOM 0 HA TYR A 27 5.565 2.664 -1.027 1.00 2.32 H new ATOM 0 HB2 TYR A 27 3.604 4.020 -2.922 1.00 5.31 H new ATOM 0 HB3 TYR A 27 3.614 4.244 -1.184 1.00 5.31 H new ATOM 0 HD1 TYR A 27 5.757 5.230 -0.124 1.00 54.03 H new ATOM 0 HD2 TYR A 27 4.998 5.335 -4.302 1.00 2.14 H new ATOM 0 HE1 TYR A 27 7.396 7.033 -0.378 1.00 11.24 H new ATOM 0 HE2 TYR A 27 6.641 7.127 -4.559 1.00 13.34 H new ATOM 0 HH TYR A 27 8.079 8.452 -3.574 1.00 70.11 H new ATOM 378 N CYS A 28 3.362 1.598 -0.368 1.00 1.11 N ATOM 379 CA CYS A 28 2.326 0.689 0.059 1.00 73.11 C ATOM 380 C CYS A 28 0.956 1.200 -0.318 1.00 73.31 C ATOM 381 O CYS A 28 0.684 2.413 -0.260 1.00 30.22 O ATOM 382 CB CYS A 28 2.406 0.450 1.561 1.00 1.13 C ATOM 383 SG CYS A 28 3.897 -0.444 2.076 1.00 44.00 S ATOM 0 H CYS A 28 3.716 2.202 0.374 1.00 1.11 H new ATOM 0 HA CYS A 28 2.486 -0.259 -0.456 1.00 73.11 H new ATOM 0 HB2 CYS A 28 2.373 1.410 2.075 1.00 1.13 H new ATOM 0 HB3 CYS A 28 1.528 -0.112 1.878 1.00 1.13 H new ATOM 388 N GLY A 29 0.113 0.298 -0.735 1.00 35.02 N ATOM 389 CA GLY A 29 -1.220 0.635 -1.086 1.00 13.41 C ATOM 390 C GLY A 29 -2.062 -0.594 -1.142 1.00 11.35 C ATOM 391 O GLY A 29 -1.554 -1.698 -0.964 1.00 51.21 O ATOM 0 H GLY A 29 0.340 -0.691 -0.838 1.00 35.02 H new ATOM 0 HA2 GLY A 29 -1.631 1.333 -0.357 1.00 13.41 H new ATOM 0 HA3 GLY A 29 -1.233 1.139 -2.053 1.00 13.41 H new ATOM 395 N GLU A 30 -3.314 -0.415 -1.385 1.00 20.35 N ATOM 396 CA GLU A 30 -4.266 -1.479 -1.486 1.00 13.43 C ATOM 397 C GLU A 30 -4.074 -2.216 -2.837 1.00 23.44 C ATOM 398 O GLU A 30 -3.256 -1.799 -3.674 1.00 54.10 O ATOM 399 CB GLU A 30 -5.667 -0.826 -1.321 1.00 4.14 C ATOM 400 CG GLU A 30 -6.913 -1.681 -1.462 1.00 11.21 C ATOM 401 CD GLU A 30 -6.927 -2.896 -0.592 1.00 20.13 C ATOM 402 OE1 GLU A 30 -6.464 -3.949 -1.048 1.00 42.12 O1- ATOM 403 OE2 GLU A 30 -7.449 -2.837 0.518 1.00 20.43 O ATOM 0 H GLU A 30 -3.723 0.509 -1.525 1.00 20.35 H new ATOM 0 HA GLU A 30 -4.142 -2.241 -0.717 1.00 13.43 H new ATOM 0 HB2 GLU A 30 -5.698 -0.365 -0.334 1.00 4.14 H new ATOM 0 HB3 GLU A 30 -5.740 -0.020 -2.052 1.00 4.14 H new ATOM 0 HG2 GLU A 30 -7.786 -1.071 -1.229 1.00 11.21 H new ATOM 0 HG3 GLU A 30 -7.010 -1.992 -2.502 1.00 11.21 H new ATOM 410 N ALA A 31 -4.789 -3.305 -3.035 1.00 4.21 N ATOM 411 CA ALA A 31 -4.747 -4.051 -4.289 1.00 45.25 C ATOM 412 C ALA A 31 -5.412 -3.217 -5.364 1.00 22.12 C ATOM 413 O ALA A 31 -5.123 -3.332 -6.558 1.00 41.42 O ATOM 414 CB ALA A 31 -5.445 -5.387 -4.140 1.00 3.44 C ATOM 0 H ALA A 31 -5.417 -3.702 -2.336 1.00 4.21 H new ATOM 0 HA ALA A 31 -3.712 -4.251 -4.565 1.00 45.25 H new ATOM 0 HB1 ALA A 31 -5.402 -5.927 -5.086 1.00 3.44 H new ATOM 0 HB2 ALA A 31 -4.949 -5.972 -3.365 1.00 3.44 H new ATOM 0 HB3 ALA A 31 -6.486 -5.224 -3.862 1.00 3.44 H new ATOM 420 N ILE A 32 -6.269 -2.356 -4.908 1.00 55.24 N ATOM 421 CA ILE A 32 -6.922 -1.385 -5.715 1.00 61.31 C ATOM 422 C ILE A 32 -6.054 -0.127 -5.640 1.00 64.31 C ATOM 423 O ILE A 32 -5.389 0.079 -4.629 1.00 12.35 O ATOM 424 CB ILE A 32 -8.345 -1.084 -5.169 1.00 13.11 C ATOM 425 CG1 ILE A 32 -9.136 -2.393 -4.998 1.00 42.21 C ATOM 426 CG2 ILE A 32 -9.092 -0.139 -6.107 1.00 23.12 C ATOM 427 CD1 ILE A 32 -10.511 -2.215 -4.390 1.00 44.14 C ATOM 0 H ILE A 32 -6.540 -2.313 -3.925 1.00 55.24 H new ATOM 0 HA ILE A 32 -7.039 -1.737 -6.740 1.00 61.31 H new ATOM 0 HB ILE A 32 -8.246 -0.600 -4.197 1.00 13.11 H new ATOM 0 HG12 ILE A 32 -9.241 -2.870 -5.972 1.00 42.21 H new ATOM 0 HG13 ILE A 32 -8.559 -3.073 -4.371 1.00 42.21 H new ATOM 0 HG21 ILE A 32 -10.086 0.060 -5.707 1.00 23.12 H new ATOM 0 HG22 ILE A 32 -8.542 0.798 -6.193 1.00 23.12 H new ATOM 0 HG23 ILE A 32 -9.182 -0.599 -7.091 1.00 23.12 H new ATOM 0 HD11 ILE A 32 -11.000 -3.186 -4.305 1.00 44.14 H new ATOM 0 HD12 ILE A 32 -10.416 -1.768 -3.400 1.00 44.14 H new ATOM 0 HD13 ILE A 32 -11.109 -1.563 -5.027 1.00 44.14 H new ATOM 439 N TYR A 33 -6.042 0.666 -6.702 1.00 63.44 N ATOM 440 CA TYR A 33 -5.196 1.875 -6.832 1.00 71.33 C ATOM 441 C TYR A 33 -5.193 2.755 -5.567 1.00 23.12 C ATOM 442 O TYR A 33 -4.128 3.177 -5.087 1.00 35.23 O ATOM 443 CB TYR A 33 -5.639 2.686 -8.068 1.00 11.30 C ATOM 444 CG TYR A 33 -4.833 3.946 -8.321 1.00 2.25 C ATOM 445 CD1 TYR A 33 -3.580 3.886 -8.912 1.00 24.34 C ATOM 446 CD2 TYR A 33 -5.323 5.191 -7.959 1.00 12.35 C ATOM 447 CE1 TYR A 33 -2.840 5.030 -9.132 1.00 71.55 C ATOM 448 CE2 TYR A 33 -4.587 6.332 -8.174 1.00 13.43 C ATOM 449 CZ TYR A 33 -3.350 6.248 -8.758 1.00 43.41 C ATOM 450 OH TYR A 33 -2.614 7.388 -8.959 1.00 42.43 O ATOM 0 H TYR A 33 -6.626 0.496 -7.521 1.00 63.44 H new ATOM 0 HA TYR A 33 -4.167 1.538 -6.961 1.00 71.33 H new ATOM 0 HB2 TYR A 33 -5.574 2.046 -8.948 1.00 11.30 H new ATOM 0 HB3 TYR A 33 -6.688 2.959 -7.950 1.00 11.30 H new ATOM 0 HD1 TYR A 33 -3.176 2.928 -9.205 1.00 24.34 H new ATOM 0 HD2 TYR A 33 -6.298 5.266 -7.501 1.00 12.35 H new ATOM 0 HE1 TYR A 33 -1.866 4.967 -9.595 1.00 71.55 H new ATOM 0 HE2 TYR A 33 -4.983 7.294 -7.883 1.00 13.43 H new ATOM 0 HH TYR A 33 -3.120 8.164 -8.640 1.00 42.43 H new ATOM 460 N ALA A 34 -6.355 3.012 -5.036 1.00 13.23 N ATOM 461 CA ALA A 34 -6.488 3.806 -3.837 1.00 72.54 C ATOM 462 C ALA A 34 -7.146 2.965 -2.767 1.00 44.43 C ATOM 463 O ALA A 34 -8.102 2.243 -3.065 1.00 72.44 O ATOM 464 CB ALA A 34 -7.304 5.055 -4.123 1.00 54.44 C ATOM 0 H ALA A 34 -7.240 2.679 -5.419 1.00 13.23 H new ATOM 0 HA ALA A 34 -5.505 4.123 -3.490 1.00 72.54 H new ATOM 0 HB1 ALA A 34 -7.397 5.645 -3.211 1.00 54.44 H new ATOM 0 HB2 ALA A 34 -6.805 5.648 -4.890 1.00 54.44 H new ATOM 0 HB3 ALA A 34 -8.296 4.769 -4.473 1.00 54.44 H new ATOM 470 N ALA A 35 -6.621 3.020 -1.556 1.00 74.44 N ATOM 471 CA ALA A 35 -7.137 2.240 -0.435 1.00 53.32 C ATOM 472 C ALA A 35 -8.370 2.894 0.198 1.00 32.14 C ATOM 473 O ALA A 35 -8.256 3.948 0.835 1.00 43.41 O ATOM 474 CB ALA A 35 -6.050 2.056 0.608 1.00 34.22 C ATOM 0 H ALA A 35 -5.822 3.607 -1.317 1.00 74.44 H new ATOM 0 HA ALA A 35 -7.444 1.268 -0.820 1.00 53.32 H new ATOM 0 HB1 ALA A 35 -6.441 1.473 1.442 1.00 34.22 H new ATOM 0 HB2 ALA A 35 -5.204 1.531 0.164 1.00 34.22 H new ATOM 0 HB3 ALA A 35 -5.723 3.031 0.969 1.00 34.22 H new ATOM 480 N PRO A 36 -9.560 2.293 0.030 1.00 52.33 N ATOM 481 CA PRO A 36 -10.795 2.826 0.596 1.00 61.32 C ATOM 482 C PRO A 36 -11.035 2.430 2.069 1.00 63.41 C ATOM 483 O PRO A 36 -11.491 3.247 2.872 1.00 13.44 O ATOM 484 CB PRO A 36 -11.878 2.232 -0.304 1.00 21.31 C ATOM 485 CG PRO A 36 -11.310 0.945 -0.807 1.00 51.01 C ATOM 486 CD PRO A 36 -9.806 1.085 -0.788 1.00 52.43 C ATOM 0 HA PRO A 36 -10.776 3.916 0.621 1.00 61.32 H new ATOM 0 HB2 PRO A 36 -12.802 2.064 0.250 1.00 21.31 H new ATOM 0 HB3 PRO A 36 -12.118 2.905 -1.127 1.00 21.31 H new ATOM 0 HG2 PRO A 36 -11.627 0.113 -0.179 1.00 51.01 H new ATOM 0 HG3 PRO A 36 -11.665 0.736 -1.816 1.00 51.01 H new ATOM 0 HD2 PRO A 36 -9.330 0.206 -0.352 1.00 52.43 H new ATOM 0 HD3 PRO A 36 -9.405 1.198 -1.795 1.00 52.43 H new ATOM 494 N PHE A 37 -10.695 1.208 2.420 1.00 34.43 N ATOM 495 CA PHE A 37 -10.955 0.679 3.745 1.00 50.22 C ATOM 496 C PHE A 37 -9.655 0.355 4.431 1.00 73.25 C ATOM 497 O PHE A 37 -9.393 0.794 5.550 1.00 35.31 O ATOM 498 CB PHE A 37 -11.868 -0.559 3.659 1.00 62.44 C ATOM 499 CG PHE A 37 -12.126 -1.253 4.976 1.00 72.12 C ATOM 500 CD1 PHE A 37 -12.979 -0.699 5.913 1.00 13.40 C ATOM 501 CD2 PHE A 37 -11.517 -2.468 5.266 1.00 32.31 C ATOM 502 CE1 PHE A 37 -13.217 -1.335 7.114 1.00 10.31 C ATOM 503 CE2 PHE A 37 -11.752 -3.108 6.467 1.00 33.12 C ATOM 504 CZ PHE A 37 -12.603 -2.540 7.392 1.00 10.42 C ATOM 0 H PHE A 37 -10.229 0.551 1.794 1.00 34.43 H new ATOM 0 HA PHE A 37 -11.474 1.433 4.337 1.00 50.22 H new ATOM 0 HB2 PHE A 37 -12.824 -0.258 3.230 1.00 62.44 H new ATOM 0 HB3 PHE A 37 -11.421 -1.275 2.969 1.00 62.44 H new ATOM 0 HD1 PHE A 37 -13.464 0.242 5.702 1.00 13.40 H new ATOM 0 HD2 PHE A 37 -10.852 -2.917 4.543 1.00 32.31 H new ATOM 0 HE1 PHE A 37 -13.884 -0.890 7.837 1.00 10.31 H new ATOM 0 HE2 PHE A 37 -11.271 -4.051 6.681 1.00 33.12 H new ATOM 0 HZ PHE A 37 -12.789 -3.037 8.333 1.00 10.42 H new ATOM 514 N ALA A 38 -8.826 -0.391 3.752 1.00 14.20 N ATOM 515 CA ALA A 38 -7.513 -0.738 4.247 1.00 42.01 C ATOM 516 C ALA A 38 -6.555 0.400 3.943 1.00 45.14 C ATOM 517 O ALA A 38 -5.568 0.240 3.241 1.00 1.05 O ATOM 518 CB ALA A 38 -7.035 -2.040 3.614 1.00 31.21 C ATOM 0 H ALA A 38 -9.040 -0.780 2.834 1.00 14.20 H new ATOM 0 HA ALA A 38 -7.554 -0.891 5.325 1.00 42.01 H new ATOM 0 HB1 ALA A 38 -6.045 -2.288 3.996 1.00 31.21 H new ATOM 0 HB2 ALA A 38 -7.731 -2.842 3.861 1.00 31.21 H new ATOM 0 HB3 ALA A 38 -6.987 -1.922 2.531 1.00 31.21 H new ATOM 524 N ARG A 39 -6.903 1.570 4.422 1.00 24.31 N ATOM 525 CA ARG A 39 -6.114 2.739 4.208 1.00 23.00 C ATOM 526 C ARG A 39 -4.846 2.637 5.016 1.00 24.32 C ATOM 527 O ARG A 39 -4.862 2.624 6.252 1.00 2.12 O ATOM 528 CB ARG A 39 -6.849 3.986 4.614 1.00 25.12 C ATOM 529 CG ARG A 39 -8.278 4.088 4.091 1.00 54.50 C ATOM 530 CD ARG A 39 -8.930 5.401 4.497 1.00 2.43 C ATOM 531 NE ARG A 39 -10.320 5.498 4.031 1.00 51.04 N ATOM 532 CZ ARG A 39 -11.058 6.622 4.012 1.00 62.32 C ATOM 533 NH1 ARG A 39 -10.551 7.770 4.467 1.00 41.34 N1+ ATOM 534 NH2 ARG A 39 -12.304 6.586 3.545 1.00 41.35 N ATOM 0 H ARG A 39 -7.747 1.729 4.972 1.00 24.31 H new ATOM 0 HA ARG A 39 -5.891 2.803 3.143 1.00 23.00 H new ATOM 0 HB2 ARG A 39 -6.871 4.039 5.702 1.00 25.12 H new ATOM 0 HB3 ARG A 39 -6.287 4.852 4.264 1.00 25.12 H new ATOM 0 HG2 ARG A 39 -8.275 4.003 3.004 1.00 54.50 H new ATOM 0 HG3 ARG A 39 -8.867 3.255 4.474 1.00 54.50 H new ATOM 0 HD2 ARG A 39 -8.905 5.497 5.583 1.00 2.43 H new ATOM 0 HD3 ARG A 39 -8.353 6.232 4.090 1.00 2.43 H new ATOM 0 HE ARG A 39 -10.762 4.642 3.694 1.00 51.04 H new ATOM 0 HH11 ARG A 39 -9.599 7.798 4.832 1.00 41.34 H new ATOM 0 HH12 ARG A 39 -11.116 8.619 4.450 1.00 41.34 H new ATOM 0 HH21 ARG A 39 -12.695 5.708 3.203 1.00 41.35 H new ATOM 0 HH22 ARG A 39 -12.867 7.436 3.529 1.00 41.35 H new TER 548 ARG A 39