USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=6 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+ 147:sc= 1.41 (180deg=0.476) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0516 (180deg=-0.313) USER MOD Single : A 14 SER OG : rot 180:sc= -0.756 USER MOD Single : A 25 ASN : amide:sc= -2.05 K(o=-2,f=-9.7!) 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 -3.824 1.876 2.815 1.00 30.02 N ATOM 2 CA CYS A 1 -2.936 2.543 3.704 1.00 54.54 C ATOM 3 C CYS A 1 -2.825 3.972 3.238 1.00 11.45 C ATOM 4 O CYS A 1 -1.950 4.313 2.429 1.00 14.45 O ATOM 5 CB CYS A 1 -1.551 1.869 3.724 1.00 32.31 C ATOM 6 SG CYS A 1 -1.526 0.151 4.372 1.00 40.44 S ATOM 0 H3 CYS A 1 -3.532 0.883 2.713 1.00 30.02 H new ATOM 0 HA CYS A 1 -3.321 2.497 4.723 1.00 54.54 H new ATOM 0 HB2 CYS A 1 -1.153 1.863 2.709 1.00 32.31 H new ATOM 0 HB3 CYS A 1 -0.877 2.478 4.327 1.00 32.31 H new ATOM 11 N GLU A 2 -3.748 4.789 3.672 1.00 52.34 N ATOM 12 CA GLU A 2 -3.783 6.155 3.253 1.00 12.55 C ATOM 13 C GLU A 2 -2.968 6.983 4.177 1.00 11.31 C ATOM 14 O GLU A 2 -3.187 7.016 5.395 1.00 73.34 O ATOM 15 CB GLU A 2 -5.187 6.692 3.211 1.00 12.33 C ATOM 16 CG GLU A 2 -6.119 5.905 2.316 1.00 41.22 C ATOM 17 CD GLU A 2 -5.639 5.883 0.892 1.00 31.44 C ATOM 18 OE1 GLU A 2 -5.795 6.888 0.185 1.00 31.23 O ATOM 19 OE2 GLU A 2 -5.121 4.843 0.432 1.00 21.15 O1- ATOM 0 H GLU A 2 -4.489 4.524 4.321 1.00 52.34 H new ATOM 0 HA GLU A 2 -3.374 6.201 2.244 1.00 12.55 H new ATOM 0 HB2 GLU A 2 -5.592 6.701 4.223 1.00 12.33 H new ATOM 0 HB3 GLU A 2 -5.159 7.727 2.870 1.00 12.33 H new ATOM 0 HG2 GLU A 2 -6.203 4.884 2.687 1.00 41.22 H new ATOM 0 HG3 GLU A 2 -7.117 6.342 2.357 1.00 41.22 H new ATOM 26 N ALA A 3 -2.052 7.645 3.608 1.00 55.51 N ATOM 27 CA ALA A 3 -1.126 8.465 4.310 1.00 34.44 C ATOM 28 C ALA A 3 -0.716 9.608 3.421 1.00 15.12 C ATOM 29 O ALA A 3 0.091 9.449 2.503 1.00 45.35 O ATOM 30 CB ALA A 3 0.066 7.643 4.727 1.00 24.33 C ATOM 0 H ALA A 3 -1.908 7.640 2.598 1.00 55.51 H new ATOM 0 HA ALA A 3 -1.586 8.870 5.211 1.00 34.44 H new ATOM 0 HB1 ALA A 3 0.773 8.274 5.265 1.00 24.33 H new ATOM 0 HB2 ALA A 3 -0.261 6.831 5.376 1.00 24.33 H new ATOM 0 HB3 ALA A 3 0.549 7.228 3.842 1.00 24.33 H new ATOM 36 N ILE A 4 -1.305 10.740 3.663 1.00 74.11 N ATOM 37 CA ILE A 4 -1.073 11.926 2.862 1.00 64.54 C ATOM 38 C ILE A 4 0.071 12.747 3.466 1.00 35.40 C ATOM 39 O ILE A 4 0.653 13.623 2.822 1.00 62.42 O ATOM 40 CB ILE A 4 -2.387 12.764 2.756 1.00 50.42 C ATOM 41 CG1 ILE A 4 -3.534 11.892 2.221 1.00 34.44 C ATOM 42 CG2 ILE A 4 -2.215 13.992 1.875 1.00 52.44 C ATOM 43 CD1 ILE A 4 -3.240 11.250 0.881 1.00 54.50 C ATOM 0 H ILE A 4 -1.968 10.878 4.426 1.00 74.11 H new ATOM 0 HA ILE A 4 -0.781 11.634 1.853 1.00 64.54 H new ATOM 0 HB ILE A 4 -2.630 13.111 3.760 1.00 50.42 H new ATOM 0 HG12 ILE A 4 -3.753 11.110 2.948 1.00 34.44 H new ATOM 0 HG13 ILE A 4 -4.432 12.504 2.131 1.00 34.44 H new ATOM 0 HG21 ILE A 4 -3.154 14.543 1.831 1.00 52.44 H new ATOM 0 HG22 ILE A 4 -1.438 14.633 2.291 1.00 52.44 H new ATOM 0 HG23 ILE A 4 -1.929 13.682 0.870 1.00 52.44 H new ATOM 0 HD11 ILE A 4 -4.095 10.651 0.569 1.00 54.50 H new ATOM 0 HD12 ILE A 4 -3.051 12.026 0.139 1.00 54.50 H new ATOM 0 HD13 ILE A 4 -2.362 10.610 0.969 1.00 54.50 H new ATOM 55 N TYR A 5 0.425 12.409 4.677 1.00 63.53 N ATOM 56 CA TYR A 5 1.495 13.092 5.351 1.00 20.32 C ATOM 57 C TYR A 5 2.818 12.410 5.038 1.00 41.05 C ATOM 58 O TYR A 5 3.818 13.063 4.735 1.00 11.53 O ATOM 59 CB TYR A 5 1.251 13.073 6.847 1.00 22.20 C ATOM 60 CG TYR A 5 2.201 13.944 7.612 1.00 14.21 C ATOM 61 CD1 TYR A 5 2.009 15.302 7.649 1.00 52.45 C ATOM 62 CD2 TYR A 5 3.287 13.414 8.289 1.00 41.14 C ATOM 63 CE1 TYR A 5 2.855 16.122 8.331 1.00 62.32 C ATOM 64 CE2 TYR A 5 4.149 14.226 8.983 1.00 23.10 C ATOM 65 CZ TYR A 5 3.928 15.585 9.001 1.00 13.14 C ATOM 66 OH TYR A 5 4.773 16.408 9.699 1.00 43.11 O ATOM 0 H TYR A 5 -0.013 11.663 5.217 1.00 63.53 H new ATOM 0 HA TYR A 5 1.534 14.125 5.006 1.00 20.32 H new ATOM 0 HB2 TYR A 5 0.230 13.398 7.046 1.00 22.20 H new ATOM 0 HB3 TYR A 5 1.336 12.048 7.209 1.00 22.20 H new ATOM 0 HD1 TYR A 5 1.167 15.730 7.125 1.00 52.45 H new ATOM 0 HD2 TYR A 5 3.458 12.348 8.271 1.00 41.14 H new ATOM 0 HE1 TYR A 5 2.684 17.188 8.345 1.00 62.32 H new ATOM 0 HE2 TYR A 5 4.992 13.803 9.510 1.00 23.10 H new ATOM 0 HH TYR A 5 5.480 15.873 10.117 1.00 43.11 H new ATOM 76 N ALA A 6 2.812 11.106 5.115 1.00 62.41 N ATOM 77 CA ALA A 6 3.982 10.305 4.825 1.00 63.14 C ATOM 78 C ALA A 6 3.549 8.946 4.350 1.00 73.35 C ATOM 79 O ALA A 6 3.211 8.068 5.165 1.00 32.32 O ATOM 80 CB ALA A 6 4.872 10.176 6.048 1.00 21.11 C ATOM 0 H ALA A 6 1.992 10.561 5.382 1.00 62.41 H new ATOM 0 HA ALA A 6 4.560 10.798 4.043 1.00 63.14 H new ATOM 0 HB1 ALA A 6 5.743 9.569 5.802 1.00 21.11 H new ATOM 0 HB2 ALA A 6 5.198 11.166 6.367 1.00 21.11 H new ATOM 0 HB3 ALA A 6 4.315 9.700 6.855 1.00 21.11 H new ATOM 86 N ALA A 7 3.497 8.784 3.056 1.00 64.22 N ATOM 87 CA ALA A 7 3.065 7.550 2.455 1.00 42.15 C ATOM 88 C ALA A 7 4.129 6.483 2.629 1.00 51.45 C ATOM 89 O ALA A 7 5.302 6.706 2.293 1.00 41.22 O ATOM 90 CB ALA A 7 2.709 7.755 0.991 1.00 51.13 C ATOM 0 H ALA A 7 3.754 9.508 2.385 1.00 64.22 H new ATOM 0 HA ALA A 7 2.162 7.210 2.962 1.00 42.15 H new ATOM 0 HB1 ALA A 7 2.386 6.808 0.559 1.00 51.13 H new ATOM 0 HB2 ALA A 7 1.903 8.484 0.911 1.00 51.13 H new ATOM 0 HB3 ALA A 7 3.583 8.120 0.452 1.00 51.13 H new ATOM 96 N PRO A 8 3.746 5.327 3.185 1.00 22.15 N ATOM 97 CA PRO A 8 4.677 4.247 3.462 1.00 62.44 C ATOM 98 C PRO A 8 5.271 3.642 2.198 1.00 64.22 C ATOM 99 O PRO A 8 4.553 3.100 1.343 1.00 61.12 O ATOM 100 CB PRO A 8 3.831 3.207 4.211 1.00 40.41 C ATOM 101 CG PRO A 8 2.426 3.506 3.825 1.00 21.52 C ATOM 102 CD PRO A 8 2.368 4.982 3.593 1.00 51.24 C ATOM 0 HA PRO A 8 5.535 4.602 4.033 1.00 62.44 H new ATOM 0 HB2 PRO A 8 4.111 2.192 3.928 1.00 40.41 H new ATOM 0 HB3 PRO A 8 3.970 3.287 5.289 1.00 40.41 H new ATOM 0 HG2 PRO A 8 2.143 2.958 2.926 1.00 21.52 H new ATOM 0 HG3 PRO A 8 1.733 3.207 4.612 1.00 21.52 H new ATOM 0 HD2 PRO A 8 1.645 5.237 2.818 1.00 51.24 H new ATOM 0 HD3 PRO A 8 2.071 5.518 4.495 1.00 51.24 H new ATOM 110 N LYS A 9 6.567 3.783 2.071 1.00 14.31 N ATOM 111 CA LYS A 9 7.323 3.178 1.003 1.00 24.50 C ATOM 112 C LYS A 9 7.370 1.680 1.242 1.00 10.53 C ATOM 113 O LYS A 9 7.353 1.226 2.397 1.00 3.32 O ATOM 114 CB LYS A 9 8.751 3.731 0.997 1.00 25.04 C ATOM 115 CG LYS A 9 8.897 5.181 0.553 1.00 44.42 C ATOM 116 CD LYS A 9 8.729 5.313 -0.953 1.00 3.42 C ATOM 117 CE LYS A 9 8.994 6.733 -1.437 1.00 1.22 C ATOM 118 NZ LYS A 9 10.360 7.202 -1.117 1.00 3.13 N1+ ATOM 0 H LYS A 9 7.135 4.330 2.717 1.00 14.31 H new ATOM 0 HA LYS A 9 6.853 3.399 0.045 1.00 24.50 H new ATOM 0 HB2 LYS A 9 9.162 3.635 2.002 1.00 25.04 H new ATOM 0 HB3 LYS A 9 9.360 3.107 0.343 1.00 25.04 H new ATOM 0 HG2 LYS A 9 8.154 5.796 1.060 1.00 44.42 H new ATOM 0 HG3 LYS A 9 9.877 5.558 0.847 1.00 44.42 H new ATOM 0 HD2 LYS A 9 9.411 4.626 -1.455 1.00 3.42 H new ATOM 0 HD3 LYS A 9 7.717 5.018 -1.232 1.00 3.42 H new ATOM 0 HE2 LYS A 9 8.842 6.779 -2.515 1.00 1.22 H new ATOM 0 HE3 LYS A 9 8.268 7.408 -0.984 1.00 1.22 H new ATOM 0 HZ1 LYS A 9 10.575 8.052 -1.676 1.00 3.13 H new ATOM 0 HZ2 LYS A 9 10.421 7.429 -0.104 1.00 3.13 H new ATOM 0 HZ3 LYS A 9 11.046 6.455 -1.346 1.00 3.13 H new ATOM 132 N CYS A 10 7.409 0.926 0.199 1.00 1.01 N ATOM 133 CA CYS A 10 7.448 -0.506 0.322 1.00 40.42 C ATOM 134 C CYS A 10 8.723 -1.045 -0.267 1.00 4.51 C ATOM 135 O CYS A 10 9.311 -0.425 -1.171 1.00 25.14 O ATOM 136 CB CYS A 10 6.264 -1.125 -0.411 1.00 52.23 C ATOM 137 SG CYS A 10 6.239 -0.828 -2.213 1.00 2.41 S ATOM 0 H CYS A 10 7.415 1.272 -0.760 1.00 1.01 H new ATOM 0 HA CYS A 10 7.400 -0.762 1.380 1.00 40.42 H new ATOM 0 HB2 CYS A 10 6.267 -2.201 -0.234 1.00 52.23 H new ATOM 0 HB3 CYS A 10 5.343 -0.734 0.020 1.00 52.23 H new ATOM 142 N ARG A 11 9.192 -2.154 0.254 1.00 12.23 N ATOM 143 CA ARG A 11 10.303 -2.856 -0.347 1.00 25.23 C ATOM 144 C ARG A 11 9.801 -4.217 -0.763 1.00 72.22 C ATOM 145 O ARG A 11 10.062 -4.689 -1.874 1.00 2.05 O ATOM 146 CB ARG A 11 11.494 -2.986 0.611 1.00 25.21 C ATOM 147 CG ARG A 11 12.050 -1.656 1.118 1.00 11.34 C ATOM 148 CD ARG A 11 12.493 -0.741 -0.018 1.00 34.44 C ATOM 149 NE ARG A 11 13.577 -1.324 -0.814 1.00 42.12 N ATOM 150 CZ ARG A 11 13.702 -1.207 -2.140 1.00 1.54 C ATOM 151 NH1 ARG A 11 12.765 -0.592 -2.850 1.00 10.14 N1+ ATOM 152 NH2 ARG A 11 14.761 -1.710 -2.751 1.00 63.51 N ATOM 0 H ARG A 11 8.820 -2.592 1.097 1.00 12.23 H new ATOM 0 HA ARG A 11 10.668 -2.293 -1.206 1.00 25.23 H new ATOM 0 HB2 ARG A 11 11.191 -3.588 1.467 1.00 25.21 H new ATOM 0 HB3 ARG A 11 12.292 -3.530 0.106 1.00 25.21 H new ATOM 0 HG2 ARG A 11 11.289 -1.150 1.713 1.00 11.34 H new ATOM 0 HG3 ARG A 11 12.896 -1.847 1.778 1.00 11.34 H new ATOM 0 HD2 ARG A 11 11.642 -0.532 -0.666 1.00 34.44 H new ATOM 0 HD3 ARG A 11 12.821 0.213 0.394 1.00 34.44 H new ATOM 0 HE ARG A 11 14.290 -1.860 -0.319 1.00 42.12 H new ATOM 0 HH11 ARG A 11 11.944 -0.205 -2.384 1.00 10.14 H new ATOM 0 HH12 ARG A 11 12.866 -0.506 -3.861 1.00 10.14 H new ATOM 0 HH21 ARG A 11 15.483 -2.187 -2.211 1.00 63.51 H new ATOM 0 HH22 ARG A 11 14.856 -1.621 -3.763 1.00 63.51 H new ATOM 166 N ARG A 12 9.045 -4.814 0.123 1.00 11.44 N ATOM 167 CA ARG A 12 8.387 -6.064 -0.094 1.00 13.25 C ATOM 168 C ARG A 12 6.967 -5.937 0.333 1.00 12.11 C ATOM 169 O ARG A 12 6.641 -5.161 1.231 1.00 52.44 O ATOM 170 CB ARG A 12 9.061 -7.207 0.656 1.00 3.31 C ATOM 171 CG ARG A 12 9.298 -6.939 2.131 1.00 41.33 C ATOM 172 CD ARG A 12 9.903 -8.129 2.836 1.00 23.02 C ATOM 173 NE ARG A 12 10.032 -7.888 4.280 1.00 51.22 N ATOM 174 CZ ARG A 12 9.908 -8.818 5.235 1.00 32.40 C ATOM 175 NH1 ARG A 12 9.621 -10.081 4.918 1.00 53.52 N1+ ATOM 176 NH2 ARG A 12 10.052 -8.474 6.505 1.00 1.05 N ATOM 0 H ARG A 12 8.868 -4.423 1.048 1.00 11.44 H new ATOM 0 HA ARG A 12 8.446 -6.304 -1.156 1.00 13.25 H new ATOM 0 HB2 ARG A 12 8.447 -8.102 0.556 1.00 3.31 H new ATOM 0 HB3 ARG A 12 10.018 -7.422 0.181 1.00 3.31 H new ATOM 0 HG2 ARG A 12 9.959 -6.079 2.241 1.00 41.33 H new ATOM 0 HG3 ARG A 12 8.353 -6.678 2.608 1.00 41.33 H new ATOM 0 HD2 ARG A 12 9.282 -9.009 2.666 1.00 23.02 H new ATOM 0 HD3 ARG A 12 10.884 -8.345 2.412 1.00 23.02 H new ATOM 0 HE ARG A 12 10.232 -6.934 4.579 1.00 51.22 H new ATOM 0 HH11 ARG A 12 9.494 -10.345 3.941 1.00 53.52 H new ATOM 0 HH12 ARG A 12 9.528 -10.783 5.652 1.00 53.52 H new ATOM 0 HH21 ARG A 12 10.256 -7.505 6.751 1.00 1.05 H new ATOM 0 HH22 ARG A 12 9.959 -9.178 7.238 1.00 1.05 H new ATOM 190 N ASP A 13 6.138 -6.727 -0.264 1.00 1.21 N ATOM 191 CA ASP A 13 4.717 -6.687 -0.031 1.00 75.02 C ATOM 192 C ASP A 13 4.409 -6.991 1.404 1.00 24.41 C ATOM 193 O ASP A 13 3.571 -6.338 2.044 1.00 3.25 O ATOM 194 CB ASP A 13 4.021 -7.687 -0.936 1.00 42.42 C ATOM 195 CG ASP A 13 3.947 -7.244 -2.369 1.00 64.13 C ATOM 196 OD1 ASP A 13 2.987 -6.578 -2.734 1.00 12.31 O ATOM 197 OD2 ASP A 13 4.863 -7.555 -3.158 1.00 62.44 O1- ATOM 0 H ASP A 13 6.425 -7.434 -0.941 1.00 1.21 H new ATOM 0 HA ASP A 13 4.354 -5.684 -0.256 1.00 75.02 H new ATOM 0 HB2 ASP A 13 4.548 -8.640 -0.885 1.00 42.42 H new ATOM 0 HB3 ASP A 13 3.011 -7.861 -0.564 1.00 42.42 H new ATOM 202 N SER A 14 5.157 -7.907 1.935 1.00 54.32 N ATOM 203 CA SER A 14 4.984 -8.360 3.279 1.00 60.35 C ATOM 204 C SER A 14 5.335 -7.307 4.318 1.00 12.13 C ATOM 205 O SER A 14 4.883 -7.386 5.467 1.00 73.53 O ATOM 206 CB SER A 14 5.788 -9.609 3.471 1.00 72.14 C ATOM 207 OG SER A 14 7.076 -9.464 2.909 1.00 34.00 O ATOM 0 H SER A 14 5.918 -8.369 1.438 1.00 54.32 H new ATOM 0 HA SER A 14 3.925 -8.569 3.433 1.00 60.35 H new ATOM 0 HB2 SER A 14 5.873 -9.833 4.534 1.00 72.14 H new ATOM 0 HB3 SER A 14 5.276 -10.452 3.007 1.00 72.14 H new ATOM 0 HG SER A 14 7.587 -10.289 3.046 1.00 34.00 H new ATOM 213 N ASP A 15 6.097 -6.301 3.928 1.00 14.24 N ATOM 214 CA ASP A 15 6.463 -5.272 4.896 1.00 2.30 C ATOM 215 C ASP A 15 5.407 -4.180 4.956 1.00 0.30 C ATOM 216 O ASP A 15 5.478 -3.269 5.789 1.00 24.35 O ATOM 217 CB ASP A 15 7.905 -4.696 4.719 1.00 32.03 C ATOM 218 CG ASP A 15 8.094 -3.553 3.709 1.00 21.11 C ATOM 219 OD1 ASP A 15 7.768 -2.402 4.033 1.00 55.53 O1- ATOM 220 OD2 ASP A 15 8.699 -3.773 2.635 1.00 14.12 O ATOM 0 H ASP A 15 6.465 -6.171 2.986 1.00 14.24 H new ATOM 0 HA ASP A 15 6.493 -5.773 5.864 1.00 2.30 H new ATOM 0 HB2 ASP A 15 8.249 -4.345 5.692 1.00 32.03 H new ATOM 0 HB3 ASP A 15 8.561 -5.516 4.426 1.00 32.03 H new ATOM 225 N CYS A 16 4.404 -4.290 4.100 1.00 10.50 N ATOM 226 CA CYS A 16 3.311 -3.369 4.113 1.00 2.05 C ATOM 227 C CYS A 16 2.180 -3.937 4.964 1.00 71.00 C ATOM 228 O CYS A 16 1.660 -5.021 4.665 1.00 44.12 O ATOM 229 CB CYS A 16 2.823 -3.123 2.703 1.00 35.33 C ATOM 230 SG CYS A 16 4.047 -2.366 1.604 1.00 55.31 S ATOM 0 H CYS A 16 4.337 -5.018 3.388 1.00 10.50 H new ATOM 0 HA CYS A 16 3.643 -2.422 4.538 1.00 2.05 H new ATOM 0 HB2 CYS A 16 2.504 -4.072 2.272 1.00 35.33 H new ATOM 0 HB3 CYS A 16 1.944 -2.480 2.744 1.00 35.33 H new ATOM 235 N PRO A 17 1.806 -3.254 6.050 1.00 34.43 N ATOM 236 CA PRO A 17 0.729 -3.703 6.930 1.00 62.15 C ATOM 237 C PRO A 17 -0.648 -3.338 6.365 1.00 71.30 C ATOM 238 O PRO A 17 -0.752 -2.851 5.237 1.00 44.24 O ATOM 239 CB PRO A 17 1.001 -2.934 8.217 1.00 2.33 C ATOM 240 CG PRO A 17 1.617 -1.658 7.762 1.00 10.31 C ATOM 241 CD PRO A 17 2.393 -1.980 6.510 1.00 34.54 C ATOM 0 HA PRO A 17 0.712 -4.785 7.060 1.00 62.15 H new ATOM 0 HB2 PRO A 17 0.082 -2.755 8.775 1.00 2.33 H new ATOM 0 HB3 PRO A 17 1.671 -3.486 8.876 1.00 2.33 H new ATOM 0 HG2 PRO A 17 0.852 -0.908 7.562 1.00 10.31 H new ATOM 0 HG3 PRO A 17 2.273 -1.248 8.530 1.00 10.31 H new ATOM 0 HD2 PRO A 17 2.286 -1.196 5.760 1.00 34.54 H new ATOM 0 HD3 PRO A 17 3.459 -2.081 6.715 1.00 34.54 H new ATOM 249 N GLY A 18 -1.699 -3.616 7.130 1.00 4.22 N ATOM 250 CA GLY A 18 -3.066 -3.284 6.721 1.00 64.41 C ATOM 251 C GLY A 18 -3.526 -4.073 5.509 1.00 53.43 C ATOM 252 O GLY A 18 -4.543 -3.740 4.897 1.00 0.22 O ATOM 0 H GLY A 18 -1.633 -4.072 8.040 1.00 4.22 H new ATOM 0 HA2 GLY A 18 -3.745 -3.475 7.552 1.00 64.41 H new ATOM 0 HA3 GLY A 18 -3.125 -2.219 6.499 1.00 64.41 H new ATOM 256 N ALA A 19 -2.762 -5.128 5.188 1.00 34.23 N ATOM 257 CA ALA A 19 -2.954 -6.001 4.023 1.00 70.44 C ATOM 258 C ALA A 19 -2.560 -5.295 2.740 1.00 34.30 C ATOM 259 O ALA A 19 -2.770 -5.815 1.634 1.00 70.52 O ATOM 260 CB ALA A 19 -4.362 -6.582 3.936 1.00 64.02 C ATOM 0 H ALA A 19 -1.962 -5.406 5.756 1.00 34.23 H new ATOM 0 HA ALA A 19 -2.287 -6.852 4.160 1.00 70.44 H new ATOM 0 HB1 ALA A 19 -4.439 -7.218 3.054 1.00 64.02 H new ATOM 0 HB2 ALA A 19 -4.568 -7.173 4.829 1.00 64.02 H new ATOM 0 HB3 ALA A 19 -5.086 -5.771 3.863 1.00 64.02 H new ATOM 266 N CYS A 20 -1.957 -4.135 2.881 1.00 53.41 N ATOM 267 CA CYS A 20 -1.490 -3.376 1.762 1.00 63.35 C ATOM 268 C CYS A 20 -0.338 -4.104 1.098 1.00 65.14 C ATOM 269 O CYS A 20 0.409 -4.839 1.750 1.00 10.45 O ATOM 270 CB CYS A 20 -1.058 -1.984 2.212 1.00 3.52 C ATOM 271 SG CYS A 20 -2.404 -0.978 2.922 1.00 2.44 S ATOM 0 H CYS A 20 -1.780 -3.697 3.785 1.00 53.41 H new ATOM 0 HA CYS A 20 -2.299 -3.265 1.040 1.00 63.35 H new ATOM 0 HB2 CYS A 20 -0.264 -2.084 2.952 1.00 3.52 H new ATOM 0 HB3 CYS A 20 -0.634 -1.454 1.359 1.00 3.52 H new ATOM 276 N ILE A 21 -0.219 -3.927 -0.175 1.00 14.03 N ATOM 277 CA ILE A 21 0.796 -4.562 -0.960 1.00 21.23 C ATOM 278 C ILE A 21 1.780 -3.511 -1.426 1.00 33.35 C ATOM 279 O ILE A 21 1.559 -2.309 -1.224 1.00 72.24 O ATOM 280 CB ILE A 21 0.194 -5.271 -2.205 1.00 71.22 C ATOM 281 CG1 ILE A 21 -0.486 -4.255 -3.144 1.00 12.15 C ATOM 282 CG2 ILE A 21 -0.791 -6.349 -1.775 1.00 73.21 C ATOM 283 CD1 ILE A 21 -0.987 -4.849 -4.437 1.00 65.31 C ATOM 0 H ILE A 21 -0.838 -3.323 -0.715 1.00 14.03 H new ATOM 0 HA ILE A 21 1.288 -5.313 -0.342 1.00 21.23 H new ATOM 0 HB ILE A 21 1.007 -5.744 -2.756 1.00 71.22 H new ATOM 0 HG12 ILE A 21 -1.324 -3.796 -2.619 1.00 12.15 H new ATOM 0 HG13 ILE A 21 0.222 -3.458 -3.373 1.00 12.15 H new ATOM 0 HG21 ILE A 21 -1.205 -6.837 -2.658 1.00 73.21 H new ATOM 0 HG22 ILE A 21 -0.277 -7.087 -1.160 1.00 73.21 H new ATOM 0 HG23 ILE A 21 -1.598 -5.896 -1.199 1.00 73.21 H new ATOM 0 HD11 ILE A 21 -1.452 -4.069 -5.040 1.00 65.31 H new ATOM 0 HD12 ILE A 21 -0.151 -5.283 -4.986 1.00 65.31 H new ATOM 0 HD13 ILE A 21 -1.721 -5.625 -4.220 1.00 65.31 H new ATOM 295 N CYS A 22 2.812 -3.940 -2.057 1.00 13.45 N ATOM 296 CA CYS A 22 3.809 -3.057 -2.567 1.00 60.30 C ATOM 297 C CYS A 22 3.496 -2.777 -4.023 1.00 53.43 C ATOM 298 O CYS A 22 3.601 -3.665 -4.883 1.00 33.25 O ATOM 299 CB CYS A 22 5.202 -3.686 -2.409 1.00 0.24 C ATOM 300 SG CYS A 22 6.589 -2.660 -3.011 1.00 22.31 S ATOM 0 H CYS A 22 2.995 -4.927 -2.239 1.00 13.45 H new ATOM 0 HA CYS A 22 3.808 -2.119 -2.011 1.00 60.30 H new ATOM 0 HB2 CYS A 22 5.366 -3.908 -1.354 1.00 0.24 H new ATOM 0 HB3 CYS A 22 5.216 -4.637 -2.941 1.00 0.24 H new ATOM 305 N ARG A 23 3.034 -1.584 -4.294 1.00 71.53 N ATOM 306 CA ARG A 23 2.715 -1.190 -5.624 1.00 51.31 C ATOM 307 C ARG A 23 3.956 -0.698 -6.356 1.00 42.13 C ATOM 308 O ARG A 23 4.991 -0.375 -5.737 1.00 72.23 O ATOM 309 CB ARG A 23 1.671 -0.114 -5.576 1.00 41.23 C ATOM 310 CG ARG A 23 0.305 -0.573 -5.118 1.00 5.32 C ATOM 311 CD ARG A 23 -0.425 -1.314 -6.237 1.00 54.11 C ATOM 312 NE ARG A 23 -1.850 -1.539 -5.938 1.00 14.41 N ATOM 313 CZ ARG A 23 -2.840 -1.518 -6.856 1.00 53.44 C ATOM 314 NH1 ARG A 23 -2.563 -1.417 -8.151 1.00 53.23 N1+ ATOM 315 NH2 ARG A 23 -4.095 -1.629 -6.470 1.00 13.15 N ATOM 0 H ARG A 23 2.871 -0.863 -3.591 1.00 71.53 H new ATOM 0 HA ARG A 23 2.328 -2.050 -6.171 1.00 51.31 H new ATOM 0 HB2 ARG A 23 2.015 0.677 -4.909 1.00 41.23 H new ATOM 0 HB3 ARG A 23 1.577 0.325 -6.569 1.00 41.23 H new ATOM 0 HG2 ARG A 23 0.408 -1.226 -4.251 1.00 5.32 H new ATOM 0 HG3 ARG A 23 -0.285 0.287 -4.801 1.00 5.32 H new ATOM 0 HD2 ARG A 23 -0.338 -0.743 -7.161 1.00 54.11 H new ATOM 0 HD3 ARG A 23 0.062 -2.274 -6.408 1.00 54.11 H new ATOM 0 HE ARG A 23 -2.107 -1.724 -4.968 1.00 14.41 H new ATOM 0 HH11 ARG A 23 -1.594 -1.354 -8.462 1.00 53.23 H new ATOM 0 HH12 ARG A 23 -3.320 -1.402 -8.835 1.00 53.23 H new ATOM 0 HH21 ARG A 23 -4.317 -1.730 -5.480 1.00 13.15 H new ATOM 0 HH22 ARG A 23 -4.845 -1.613 -7.162 1.00 13.15 H new ATOM 329 N GLY A 24 3.815 -0.534 -7.656 1.00 2.34 N ATOM 330 CA GLY A 24 4.929 -0.179 -8.525 1.00 24.03 C ATOM 331 C GLY A 24 5.286 1.282 -8.433 1.00 75.34 C ATOM 332 O GLY A 24 6.193 1.770 -9.116 1.00 63.30 O ATOM 0 H GLY A 24 2.926 -0.642 -8.144 1.00 2.34 H new ATOM 0 HA2 GLY A 24 5.799 -0.780 -8.260 1.00 24.03 H new ATOM 0 HA3 GLY A 24 4.674 -0.424 -9.556 1.00 24.03 H new ATOM 336 N ASN A 25 4.592 1.971 -7.579 1.00 32.52 N ATOM 337 CA ASN A 25 4.835 3.359 -7.337 1.00 54.40 C ATOM 338 C ASN A 25 5.880 3.482 -6.234 1.00 2.31 C ATOM 339 O ASN A 25 6.513 4.527 -6.073 1.00 20.13 O ATOM 340 CB ASN A 25 3.516 4.083 -6.956 1.00 1.00 C ATOM 341 CG ASN A 25 2.912 3.638 -5.622 1.00 1.23 C ATOM 342 OD1 ASN A 25 3.153 2.532 -5.148 1.00 65.14 O ATOM 343 ND2 ASN A 25 2.092 4.472 -5.041 1.00 63.14 N ATOM 0 H ASN A 25 3.831 1.579 -7.024 1.00 32.52 H new ATOM 0 HA ASN A 25 5.213 3.838 -8.241 1.00 54.40 H new ATOM 0 HB2 ASN A 25 3.704 5.156 -6.916 1.00 1.00 H new ATOM 0 HB3 ASN A 25 2.783 3.917 -7.746 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.632 4.211 -4.169 1.00 63.14 H new ATOM 0 HD22 ASN A 25 1.912 5.385 -5.459 1.00 63.14 H new ATOM 350 N GLY A 26 6.064 2.393 -5.489 1.00 73.22 N ATOM 351 CA GLY A 26 7.095 2.342 -4.478 1.00 61.34 C ATOM 352 C GLY A 26 6.521 2.490 -3.114 1.00 53.10 C ATOM 353 O GLY A 26 7.244 2.565 -2.121 1.00 31.05 O ATOM 0 H GLY A 26 5.509 1.541 -5.573 1.00 73.22 H new ATOM 0 HA2 GLY A 26 7.631 1.395 -4.549 1.00 61.34 H new ATOM 0 HA3 GLY A 26 7.822 3.134 -4.657 1.00 61.34 H new ATOM 357 N TYR A 27 5.228 2.493 -3.063 1.00 71.01 N ATOM 358 CA TYR A 27 4.498 2.706 -1.871 1.00 43.24 C ATOM 359 C TYR A 27 3.576 1.538 -1.602 1.00 40.22 C ATOM 360 O TYR A 27 3.245 0.749 -2.509 1.00 55.35 O ATOM 361 CB TYR A 27 3.658 3.959 -2.035 1.00 4.11 C ATOM 362 CG TYR A 27 4.435 5.252 -2.185 1.00 11.11 C ATOM 363 CD1 TYR A 27 4.843 5.970 -1.079 1.00 53.22 C ATOM 364 CD2 TYR A 27 4.734 5.762 -3.439 1.00 11.44 C ATOM 365 CE1 TYR A 27 5.527 7.160 -1.218 1.00 20.12 C ATOM 366 CE2 TYR A 27 5.420 6.941 -3.585 1.00 3.34 C ATOM 367 CZ TYR A 27 5.812 7.637 -2.474 1.00 32.44 C ATOM 368 OH TYR A 27 6.490 8.815 -2.620 1.00 51.21 O ATOM 0 H TYR A 27 4.638 2.341 -3.881 1.00 71.01 H new ATOM 0 HA TYR A 27 5.194 2.811 -1.039 1.00 43.24 H new ATOM 0 HB2 TYR A 27 3.020 3.835 -2.910 1.00 4.11 H new ATOM 0 HB3 TYR A 27 3.000 4.049 -1.171 1.00 4.11 H new ATOM 0 HD1 TYR A 27 4.624 5.595 -0.090 1.00 53.22 H new ATOM 0 HD2 TYR A 27 4.420 5.220 -4.319 1.00 11.44 H new ATOM 0 HE1 TYR A 27 5.837 7.714 -0.344 1.00 20.12 H new ATOM 0 HE2 TYR A 27 5.649 7.318 -4.571 1.00 3.34 H new ATOM 0 HH TYR A 27 6.610 9.007 -3.573 1.00 51.21 H new ATOM 378 N CYS A 28 3.183 1.416 -0.375 1.00 41.31 N ATOM 379 CA CYS A 28 2.228 0.428 0.019 1.00 44.23 C ATOM 380 C CYS A 28 0.838 0.933 -0.324 1.00 35.11 C ATOM 381 O CYS A 28 0.502 2.094 -0.048 1.00 34.24 O ATOM 382 CB CYS A 28 2.330 0.154 1.516 1.00 3.12 C ATOM 383 SG CYS A 28 3.978 -0.386 2.071 1.00 20.23 S ATOM 0 H CYS A 28 3.518 2.003 0.389 1.00 41.31 H new ATOM 0 HA CYS A 28 2.427 -0.504 -0.511 1.00 44.23 H new ATOM 0 HB2 CYS A 28 2.056 1.059 2.058 1.00 3.12 H new ATOM 0 HB3 CYS A 28 1.601 -0.611 1.784 1.00 3.12 H new ATOM 388 N GLY A 29 0.062 0.103 -0.949 1.00 13.50 N ATOM 389 CA GLY A 29 -1.281 0.465 -1.309 1.00 23.13 C ATOM 390 C GLY A 29 -2.139 -0.753 -1.331 1.00 65.55 C ATOM 391 O GLY A 29 -1.615 -1.856 -1.239 1.00 64.31 O ATOM 0 H GLY A 29 0.336 -0.840 -1.224 1.00 13.50 H new ATOM 0 HA2 GLY A 29 -1.677 1.188 -0.596 1.00 23.13 H new ATOM 0 HA3 GLY A 29 -1.289 0.945 -2.287 1.00 23.13 H new ATOM 395 N GLU A 30 -3.425 -0.584 -1.443 1.00 42.41 N ATOM 396 CA GLU A 30 -4.342 -1.699 -1.477 1.00 43.21 C ATOM 397 C GLU A 30 -4.181 -2.468 -2.781 1.00 44.15 C ATOM 398 O GLU A 30 -3.663 -1.935 -3.773 1.00 32.15 O ATOM 399 CB GLU A 30 -5.783 -1.202 -1.303 1.00 62.54 C ATOM 400 CG GLU A 30 -6.891 -2.262 -1.249 1.00 65.24 C ATOM 401 CD GLU A 30 -8.273 -1.637 -1.155 1.00 63.23 C ATOM 402 OE1 GLU A 30 -8.767 -1.157 -2.186 1.00 51.35 O1- ATOM 403 OE2 GLU A 30 -8.866 -1.590 -0.048 1.00 62.12 O ATOM 0 H GLU A 30 -3.873 0.330 -1.514 1.00 42.41 H new ATOM 0 HA GLU A 30 -4.115 -2.376 -0.653 1.00 43.21 H new ATOM 0 HB2 GLU A 30 -5.830 -0.618 -0.384 1.00 62.54 H new ATOM 0 HB3 GLU A 30 -6.007 -0.522 -2.125 1.00 62.54 H new ATOM 0 HG2 GLU A 30 -6.836 -2.889 -2.139 1.00 65.24 H new ATOM 0 HG3 GLU A 30 -6.728 -2.913 -0.390 1.00 65.24 H new ATOM 410 N ALA A 31 -4.588 -3.704 -2.768 1.00 74.21 N ATOM 411 CA ALA A 31 -4.565 -4.560 -3.915 1.00 42.44 C ATOM 412 C ALA A 31 -5.798 -4.241 -4.755 1.00 2.43 C ATOM 413 O ALA A 31 -6.189 -3.081 -4.876 1.00 10.51 O ATOM 414 CB ALA A 31 -4.557 -6.009 -3.445 1.00 2.11 C ATOM 0 H ALA A 31 -4.956 -4.157 -1.932 1.00 74.21 H new ATOM 0 HA ALA A 31 -3.674 -4.403 -4.523 1.00 42.44 H new ATOM 0 HB1 ALA A 31 -4.540 -6.672 -4.310 1.00 2.11 H new ATOM 0 HB2 ALA A 31 -3.673 -6.188 -2.833 1.00 2.11 H new ATOM 0 HB3 ALA A 31 -5.453 -6.205 -2.856 1.00 2.11 H new ATOM 420 N ILE A 32 -6.400 -5.217 -5.323 1.00 75.43 N ATOM 421 CA ILE A 32 -7.603 -4.972 -6.059 1.00 64.41 C ATOM 422 C ILE A 32 -8.758 -5.394 -5.197 1.00 33.31 C ATOM 423 O ILE A 32 -8.762 -6.502 -4.631 1.00 55.15 O ATOM 424 CB ILE A 32 -7.650 -5.705 -7.411 1.00 73.11 C ATOM 425 CG1 ILE A 32 -6.381 -5.409 -8.224 1.00 45.24 C ATOM 426 CG2 ILE A 32 -8.913 -5.312 -8.196 1.00 54.44 C ATOM 427 CD1 ILE A 32 -6.314 -6.114 -9.559 1.00 11.51 C ATOM 0 H ILE A 32 -6.091 -6.189 -5.299 1.00 75.43 H new ATOM 0 HA ILE A 32 -7.650 -3.910 -6.299 1.00 64.41 H new ATOM 0 HB ILE A 32 -7.691 -6.778 -7.224 1.00 73.11 H new ATOM 0 HG12 ILE A 32 -6.314 -4.334 -8.391 1.00 45.24 H new ATOM 0 HG13 ILE A 32 -5.511 -5.694 -7.633 1.00 45.24 H new ATOM 0 HG21 ILE A 32 -8.928 -5.841 -9.149 1.00 54.44 H new ATOM 0 HG22 ILE A 32 -9.798 -5.579 -7.619 1.00 54.44 H new ATOM 0 HG23 ILE A 32 -8.909 -4.237 -8.377 1.00 54.44 H new ATOM 0 HD11 ILE A 32 -5.386 -5.848 -10.065 1.00 11.51 H new ATOM 0 HD12 ILE A 32 -6.346 -7.192 -9.403 1.00 11.51 H new ATOM 0 HD13 ILE A 32 -7.162 -5.811 -10.173 1.00 11.51 H new ATOM 439 N TYR A 33 -9.701 -4.535 -5.086 1.00 22.15 N ATOM 440 CA TYR A 33 -10.844 -4.715 -4.223 1.00 24.55 C ATOM 441 C TYR A 33 -11.878 -3.678 -4.645 1.00 71.31 C ATOM 442 O TYR A 33 -11.553 -2.786 -5.452 1.00 60.34 O ATOM 443 CB TYR A 33 -10.395 -4.511 -2.757 1.00 12.03 C ATOM 444 CG TYR A 33 -11.378 -4.963 -1.700 1.00 61.31 C ATOM 445 CD1 TYR A 33 -11.660 -6.309 -1.505 1.00 20.25 C ATOM 446 CD2 TYR A 33 -11.996 -4.054 -0.887 1.00 22.20 C ATOM 447 CE1 TYR A 33 -12.544 -6.712 -0.520 1.00 42.24 C ATOM 448 CE2 TYR A 33 -12.874 -4.442 0.087 1.00 10.15 C ATOM 449 CZ TYR A 33 -13.148 -5.766 0.271 1.00 63.54 C ATOM 450 OH TYR A 33 -14.032 -6.148 1.247 1.00 31.45 O ATOM 0 H TYR A 33 -9.715 -3.655 -5.602 1.00 22.15 H new ATOM 0 HA TYR A 33 -11.274 -5.714 -4.301 1.00 24.55 H new ATOM 0 HB2 TYR A 33 -9.457 -5.045 -2.606 1.00 12.03 H new ATOM 0 HB3 TYR A 33 -10.187 -3.452 -2.604 1.00 12.03 H new ATOM 0 HD1 TYR A 33 -11.183 -7.050 -2.130 1.00 20.25 H new ATOM 0 HD2 TYR A 33 -11.785 -3.003 -1.017 1.00 22.20 H new ATOM 0 HE1 TYR A 33 -12.757 -7.761 -0.375 1.00 42.24 H new ATOM 0 HE2 TYR A 33 -13.351 -3.700 0.711 1.00 10.15 H new ATOM 0 HH TYR A 33 -14.366 -5.354 1.714 1.00 31.45 H new ATOM 460 N ALA A 34 -13.098 -3.788 -4.178 1.00 4.14 N ATOM 461 CA ALA A 34 -14.130 -2.854 -4.581 1.00 75.02 C ATOM 462 C ALA A 34 -14.068 -1.550 -3.784 1.00 31.02 C ATOM 463 O ALA A 34 -13.512 -0.550 -4.256 1.00 63.45 O ATOM 464 CB ALA A 34 -15.507 -3.498 -4.519 1.00 24.02 C ATOM 0 H ALA A 34 -13.403 -4.508 -3.523 1.00 4.14 H new ATOM 0 HA ALA A 34 -13.941 -2.587 -5.621 1.00 75.02 H new ATOM 0 HB1 ALA A 34 -16.261 -2.774 -4.827 1.00 24.02 H new ATOM 0 HB2 ALA A 34 -15.536 -4.359 -5.187 1.00 24.02 H new ATOM 0 HB3 ALA A 34 -15.711 -3.823 -3.499 1.00 24.02 H new ATOM 470 N ALA A 35 -14.601 -1.563 -2.588 1.00 62.32 N ATOM 471 CA ALA A 35 -14.600 -0.389 -1.732 1.00 43.23 C ATOM 472 C ALA A 35 -13.245 -0.252 -1.048 1.00 65.24 C ATOM 473 O ALA A 35 -12.550 -1.232 -0.887 1.00 40.43 O ATOM 474 CB ALA A 35 -15.714 -0.496 -0.704 1.00 75.11 C ATOM 0 H ALA A 35 -15.048 -2.382 -2.175 1.00 62.32 H new ATOM 0 HA ALA A 35 -14.775 0.501 -2.337 1.00 43.23 H new ATOM 0 HB1 ALA A 35 -15.707 0.388 -0.066 1.00 75.11 H new ATOM 0 HB2 ALA A 35 -16.674 -0.567 -1.214 1.00 75.11 H new ATOM 0 HB3 ALA A 35 -15.561 -1.386 -0.093 1.00 75.11 H new ATOM 480 N PRO A 36 -12.806 0.960 -0.712 1.00 10.02 N ATOM 481 CA PRO A 36 -11.549 1.149 0.010 1.00 41.42 C ATOM 482 C PRO A 36 -11.616 0.538 1.409 1.00 60.42 C ATOM 483 O PRO A 36 -12.376 1.012 2.269 1.00 51.44 O ATOM 484 CB PRO A 36 -11.386 2.667 0.087 1.00 45.41 C ATOM 485 CG PRO A 36 -12.727 3.244 -0.212 1.00 32.24 C ATOM 486 CD PRO A 36 -13.469 2.236 -1.033 1.00 11.14 C ATOM 0 HA PRO A 36 -10.710 0.661 -0.487 1.00 41.42 H new ATOM 0 HB2 PRO A 36 -11.042 2.972 1.075 1.00 45.41 H new ATOM 0 HB3 PRO A 36 -10.643 3.016 -0.630 1.00 45.41 H new ATOM 0 HG2 PRO A 36 -13.266 3.462 0.710 1.00 32.24 H new ATOM 0 HG3 PRO A 36 -12.629 4.185 -0.754 1.00 32.24 H new ATOM 0 HD2 PRO A 36 -14.528 2.212 -0.775 1.00 11.14 H new ATOM 0 HD3 PRO A 36 -13.405 2.463 -2.097 1.00 11.14 H new ATOM 494 N PHE A 37 -10.849 -0.508 1.641 1.00 25.40 N ATOM 495 CA PHE A 37 -10.912 -1.206 2.915 1.00 22.50 C ATOM 496 C PHE A 37 -9.541 -1.597 3.451 1.00 63.41 C ATOM 497 O PHE A 37 -9.281 -1.492 4.656 1.00 52.23 O ATOM 498 CB PHE A 37 -11.826 -2.438 2.804 1.00 4.11 C ATOM 499 CG PHE A 37 -11.993 -3.203 4.090 1.00 12.25 C ATOM 500 CD1 PHE A 37 -12.735 -2.675 5.134 1.00 71.24 C ATOM 501 CD2 PHE A 37 -11.393 -4.440 4.263 1.00 22.35 C ATOM 502 CE1 PHE A 37 -12.879 -3.364 6.320 1.00 62.13 C ATOM 503 CE2 PHE A 37 -11.532 -5.132 5.448 1.00 61.42 C ATOM 504 CZ PHE A 37 -12.275 -4.593 6.477 1.00 64.53 C ATOM 0 H PHE A 37 -10.180 -0.893 0.974 1.00 25.40 H new ATOM 0 HA PHE A 37 -11.335 -0.507 3.637 1.00 22.50 H new ATOM 0 HB2 PHE A 37 -12.808 -2.117 2.455 1.00 4.11 H new ATOM 0 HB3 PHE A 37 -11.422 -3.109 2.046 1.00 4.11 H new ATOM 0 HD1 PHE A 37 -13.207 -1.711 5.018 1.00 71.24 H new ATOM 0 HD2 PHE A 37 -10.810 -4.867 3.461 1.00 22.35 H new ATOM 0 HE1 PHE A 37 -13.464 -2.942 7.124 1.00 62.13 H new ATOM 0 HE2 PHE A 37 -11.059 -6.095 5.570 1.00 61.42 H new ATOM 0 HZ PHE A 37 -12.384 -5.134 7.406 1.00 64.53 H new ATOM 514 N ALA A 38 -8.672 -2.018 2.581 1.00 63.22 N ATOM 515 CA ALA A 38 -7.360 -2.485 2.974 1.00 13.50 C ATOM 516 C ALA A 38 -6.325 -1.536 2.424 1.00 43.32 C ATOM 517 O ALA A 38 -5.284 -1.945 1.894 1.00 73.12 O ATOM 518 CB ALA A 38 -7.144 -3.897 2.453 1.00 2.20 C ATOM 0 H ALA A 38 -8.845 -2.051 1.576 1.00 63.22 H new ATOM 0 HA ALA A 38 -7.273 -2.511 4.060 1.00 13.50 H new ATOM 0 HB1 ALA A 38 -6.155 -4.247 2.750 1.00 2.20 H new ATOM 0 HB2 ALA A 38 -7.903 -4.559 2.870 1.00 2.20 H new ATOM 0 HB3 ALA A 38 -7.218 -3.899 1.366 1.00 2.20 H new ATOM 524 N ARG A 39 -6.623 -0.263 2.556 1.00 74.52 N ATOM 525 CA ARG A 39 -5.773 0.788 2.075 1.00 2.51 C ATOM 526 C ARG A 39 -4.951 1.380 3.184 1.00 75.44 C ATOM 527 O ARG A 39 -5.354 1.376 4.357 1.00 44.42 O ATOM 528 CB ARG A 39 -6.598 1.884 1.410 1.00 14.54 C ATOM 529 CG ARG A 39 -7.227 1.461 0.113 1.00 1.11 C ATOM 530 CD ARG A 39 -8.060 2.543 -0.511 1.00 15.12 C ATOM 531 NE ARG A 39 -7.295 3.739 -0.871 1.00 42.10 N ATOM 532 CZ ARG A 39 -7.576 4.530 -1.910 1.00 72.32 C ATOM 533 NH1 ARG A 39 -8.474 4.149 -2.825 1.00 34.33 N1+ ATOM 534 NH2 ARG A 39 -6.949 5.691 -2.041 1.00 31.42 N ATOM 0 H ARG A 39 -7.475 0.070 3.007 1.00 74.52 H new ATOM 0 HA ARG A 39 -5.097 0.350 1.341 1.00 2.51 H new ATOM 0 HB2 ARG A 39 -7.382 2.204 2.097 1.00 14.54 H new ATOM 0 HB3 ARG A 39 -5.959 2.749 1.229 1.00 14.54 H new ATOM 0 HG2 ARG A 39 -6.444 1.164 -0.585 1.00 1.11 H new ATOM 0 HG3 ARG A 39 -7.850 0.584 0.286 1.00 1.11 H new ATOM 0 HD2 ARG A 39 -8.543 2.148 -1.405 1.00 15.12 H new ATOM 0 HD3 ARG A 39 -8.853 2.824 0.182 1.00 15.12 H new ATOM 0 HE ARG A 39 -6.494 3.984 -0.289 1.00 42.10 H new ATOM 0 HH11 ARG A 39 -8.948 3.251 -2.731 1.00 34.33 H new ATOM 0 HH12 ARG A 39 -8.685 4.757 -3.617 1.00 34.33 H new ATOM 0 HH21 ARG A 39 -6.255 5.977 -1.350 1.00 31.42 H new ATOM 0 HH22 ARG A 39 -7.160 6.298 -2.833 1.00 31.42 H new