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+ 121:sc= 0.862 (180deg=-0.459) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= -0.0467 (180deg=-0.394) USER MOD Single : A 14 SER OG : rot -160:sc= -0.108 USER MOD Single : A 25 ASN : amide:sc= -0.93 K(o=-0.93,f=-11!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 52:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.637 1.833 4.961 1.00 25.24 N ATOM 2 CA CYS A 1 -4.277 1.424 5.234 1.00 60.55 C ATOM 3 C CYS A 1 -3.302 2.330 4.497 1.00 43.42 C ATOM 4 O CYS A 1 -2.076 2.263 4.666 1.00 60.42 O ATOM 5 CB CYS A 1 -4.118 -0.063 4.878 1.00 2.32 C ATOM 6 SG CYS A 1 -2.432 -0.733 4.871 1.00 34.20 S ATOM 0 H3 CYS A 1 -6.157 1.043 4.528 1.00 25.24 H new ATOM 0 HA CYS A 1 -4.047 1.528 6.294 1.00 60.55 H new ATOM 0 HB2 CYS A 1 -4.711 -0.645 5.583 1.00 2.32 H new ATOM 0 HB3 CYS A 1 -4.550 -0.223 3.890 1.00 2.32 H new ATOM 11 N GLU A 2 -3.858 3.230 3.758 1.00 74.21 N ATOM 12 CA GLU A 2 -3.076 4.145 2.965 1.00 42.44 C ATOM 13 C GLU A 2 -3.032 5.523 3.566 1.00 3.14 C ATOM 14 O GLU A 2 -3.828 5.864 4.445 1.00 64.41 O ATOM 15 CB GLU A 2 -3.560 4.229 1.531 1.00 13.31 C ATOM 16 CG GLU A 2 -3.254 3.017 0.693 1.00 12.43 C ATOM 17 CD GLU A 2 -3.619 3.234 -0.747 1.00 63.20 C ATOM 18 OE1 GLU A 2 -3.310 4.318 -1.296 1.00 32.12 O ATOM 19 OE2 GLU A 2 -4.172 2.324 -1.379 1.00 54.34 O1- ATOM 0 H GLU A 2 -4.867 3.360 3.680 1.00 74.21 H new ATOM 0 HA GLU A 2 -2.066 3.736 2.960 1.00 42.44 H new ATOM 0 HB2 GLU A 2 -4.638 4.389 1.534 1.00 13.31 H new ATOM 0 HB3 GLU A 2 -3.110 5.103 1.060 1.00 13.31 H new ATOM 0 HG2 GLU A 2 -2.193 2.781 0.768 1.00 12.43 H new ATOM 0 HG3 GLU A 2 -3.800 2.158 1.082 1.00 12.43 H new ATOM 26 N ALA A 3 -2.117 6.309 3.059 1.00 31.41 N ATOM 27 CA ALA A 3 -1.894 7.649 3.473 1.00 31.23 C ATOM 28 C ALA A 3 -1.418 8.398 2.256 1.00 45.44 C ATOM 29 O ALA A 3 -0.485 7.956 1.577 1.00 63.11 O ATOM 30 CB ALA A 3 -0.847 7.684 4.570 1.00 74.42 C ATOM 0 H ALA A 3 -1.486 6.009 2.316 1.00 31.41 H new ATOM 0 HA ALA A 3 -2.801 8.101 3.875 1.00 31.23 H new ATOM 0 HB1 ALA A 3 -0.681 8.715 4.882 1.00 74.42 H new ATOM 0 HB2 ALA A 3 -1.193 7.098 5.422 1.00 74.42 H new ATOM 0 HB3 ALA A 3 0.087 7.264 4.196 1.00 74.42 H new ATOM 36 N ILE A 4 -2.074 9.474 1.945 1.00 62.14 N ATOM 37 CA ILE A 4 -1.767 10.240 0.742 1.00 55.22 C ATOM 38 C ILE A 4 -0.780 11.379 1.033 1.00 62.04 C ATOM 39 O ILE A 4 -0.018 11.792 0.164 1.00 24.41 O ATOM 40 CB ILE A 4 -3.072 10.788 0.072 1.00 22.13 C ATOM 41 CG1 ILE A 4 -4.035 9.632 -0.237 1.00 41.33 C ATOM 42 CG2 ILE A 4 -2.749 11.544 -1.214 1.00 51.21 C ATOM 43 CD1 ILE A 4 -5.381 10.072 -0.783 1.00 13.20 C ATOM 0 H ILE A 4 -2.836 9.857 2.504 1.00 62.14 H new ATOM 0 HA ILE A 4 -1.286 9.560 0.039 1.00 55.22 H new ATOM 0 HB ILE A 4 -3.546 11.477 0.771 1.00 22.13 H new ATOM 0 HG12 ILE A 4 -3.564 8.964 -0.958 1.00 41.33 H new ATOM 0 HG13 ILE A 4 -4.196 9.055 0.674 1.00 41.33 H new ATOM 0 HG21 ILE A 4 -3.672 11.914 -1.660 1.00 51.21 H new ATOM 0 HG22 ILE A 4 -2.093 12.384 -0.987 1.00 51.21 H new ATOM 0 HG23 ILE A 4 -2.251 10.874 -1.915 1.00 51.21 H new ATOM 0 HD11 ILE A 4 -6.000 9.196 -0.974 1.00 13.20 H new ATOM 0 HD12 ILE A 4 -5.877 10.714 -0.055 1.00 13.20 H new ATOM 0 HD13 ILE A 4 -5.234 10.622 -1.712 1.00 13.20 H new ATOM 55 N TYR A 5 -0.726 11.820 2.257 1.00 52.13 N ATOM 56 CA TYR A 5 0.145 12.931 2.590 1.00 42.52 C ATOM 57 C TYR A 5 1.508 12.407 2.933 1.00 24.11 C ATOM 58 O TYR A 5 2.534 12.955 2.513 1.00 24.20 O ATOM 59 CB TYR A 5 -0.411 13.713 3.773 1.00 12.12 C ATOM 60 CG TYR A 5 0.433 14.904 4.164 1.00 23.25 C ATOM 61 CD1 TYR A 5 0.489 16.026 3.362 1.00 54.22 C ATOM 62 CD2 TYR A 5 1.190 14.893 5.328 1.00 42.43 C ATOM 63 CE1 TYR A 5 1.266 17.102 3.701 1.00 3.44 C ATOM 64 CE2 TYR A 5 1.973 15.969 5.674 1.00 51.43 C ATOM 65 CZ TYR A 5 2.006 17.071 4.854 1.00 42.12 C ATOM 66 OH TYR A 5 2.774 18.153 5.193 1.00 63.03 O ATOM 0 H TYR A 5 -1.263 11.440 3.037 1.00 52.13 H new ATOM 0 HA TYR A 5 0.208 13.598 1.730 1.00 42.52 H new ATOM 0 HB2 TYR A 5 -1.417 14.056 3.530 1.00 12.12 H new ATOM 0 HB3 TYR A 5 -0.500 13.045 4.630 1.00 12.12 H new ATOM 0 HD1 TYR A 5 -0.090 16.056 2.451 1.00 54.22 H new ATOM 0 HD2 TYR A 5 1.163 14.026 5.971 1.00 42.43 H new ATOM 0 HE1 TYR A 5 1.295 17.972 3.062 1.00 3.44 H new ATOM 0 HE2 TYR A 5 2.557 15.948 6.582 1.00 51.43 H new ATOM 0 HH TYR A 5 3.236 17.974 6.038 1.00 63.03 H new ATOM 76 N ALA A 6 1.516 11.356 3.673 1.00 65.34 N ATOM 77 CA ALA A 6 2.733 10.696 4.041 1.00 43.41 C ATOM 78 C ALA A 6 2.691 9.280 3.533 1.00 41.42 C ATOM 79 O ALA A 6 2.284 8.363 4.245 1.00 22.34 O ATOM 80 CB ALA A 6 2.969 10.751 5.547 1.00 54.13 C ATOM 0 H ALA A 6 0.673 10.920 4.048 1.00 65.34 H new ATOM 0 HA ALA A 6 3.576 11.214 3.583 1.00 43.41 H new ATOM 0 HB1 ALA A 6 3.901 10.240 5.788 1.00 54.13 H new ATOM 0 HB2 ALA A 6 3.032 11.791 5.868 1.00 54.13 H new ATOM 0 HB3 ALA A 6 2.143 10.261 6.063 1.00 54.13 H new ATOM 86 N ALA A 7 3.033 9.125 2.272 1.00 4.34 N ATOM 87 CA ALA A 7 2.986 7.842 1.602 1.00 35.43 C ATOM 88 C ALA A 7 3.985 6.855 2.210 1.00 62.22 C ATOM 89 O ALA A 7 5.184 7.151 2.291 1.00 32.24 O ATOM 90 CB ALA A 7 3.249 8.015 0.112 1.00 12.40 C ATOM 0 H ALA A 7 3.354 9.890 1.679 1.00 4.34 H new ATOM 0 HA ALA A 7 1.987 7.429 1.740 1.00 35.43 H new ATOM 0 HB1 ALA A 7 3.211 7.043 -0.379 1.00 12.40 H new ATOM 0 HB2 ALA A 7 2.490 8.669 -0.318 1.00 12.40 H new ATOM 0 HB3 ALA A 7 4.234 8.457 -0.035 1.00 12.40 H new ATOM 96 N PRO A 8 3.510 5.691 2.690 1.00 52.22 N ATOM 97 CA PRO A 8 4.379 4.651 3.219 1.00 63.53 C ATOM 98 C PRO A 8 5.098 3.946 2.078 1.00 15.13 C ATOM 99 O PRO A 8 4.466 3.501 1.126 1.00 60.44 O ATOM 100 CB PRO A 8 3.414 3.670 3.923 1.00 3.44 C ATOM 101 CG PRO A 8 2.072 4.328 3.897 1.00 22.53 C ATOM 102 CD PRO A 8 2.095 5.289 2.753 1.00 13.50 C ATOM 0 HA PRO A 8 5.144 5.042 3.890 1.00 63.53 H new ATOM 0 HB2 PRO A 8 3.388 2.710 3.408 1.00 3.44 H new ATOM 0 HB3 PRO A 8 3.734 3.474 4.947 1.00 3.44 H new ATOM 0 HG2 PRO A 8 1.280 3.590 3.768 1.00 22.53 H new ATOM 0 HG3 PRO A 8 1.875 4.846 4.836 1.00 22.53 H new ATOM 0 HD2 PRO A 8 1.766 4.821 1.825 1.00 13.50 H new ATOM 0 HD3 PRO A 8 1.440 6.142 2.929 1.00 13.50 H new ATOM 110 N LYS A 9 6.391 3.862 2.159 1.00 24.50 N ATOM 111 CA LYS A 9 7.176 3.238 1.110 1.00 42.34 C ATOM 112 C LYS A 9 7.435 1.779 1.435 1.00 64.12 C ATOM 113 O LYS A 9 7.394 1.385 2.592 1.00 12.43 O ATOM 114 CB LYS A 9 8.486 4.001 0.880 1.00 51.32 C ATOM 115 CG LYS A 9 9.326 4.195 2.126 1.00 21.13 C ATOM 116 CD LYS A 9 10.606 4.940 1.816 1.00 63.53 C ATOM 117 CE LYS A 9 11.415 5.192 3.072 1.00 10.10 C ATOM 118 NZ LYS A 9 10.668 6.014 4.055 1.00 23.54 N1+ ATOM 0 H LYS A 9 6.939 4.217 2.943 1.00 24.50 H new ATOM 0 HA LYS A 9 6.605 3.278 0.182 1.00 42.34 H new ATOM 0 HB2 LYS A 9 9.078 3.466 0.137 1.00 51.32 H new ATOM 0 HB3 LYS A 9 8.253 4.979 0.458 1.00 51.32 H new ATOM 0 HG2 LYS A 9 8.753 4.747 2.871 1.00 21.13 H new ATOM 0 HG3 LYS A 9 9.564 3.225 2.561 1.00 21.13 H new ATOM 0 HD2 LYS A 9 11.201 4.365 1.107 1.00 63.53 H new ATOM 0 HD3 LYS A 9 10.369 5.890 1.337 1.00 63.53 H new ATOM 0 HE2 LYS A 9 11.686 4.239 3.527 1.00 10.10 H new ATOM 0 HE3 LYS A 9 12.345 5.696 2.810 1.00 10.10 H new ATOM 0 HZ1 LYS A 9 11.330 6.404 4.756 1.00 23.54 H new ATOM 0 HZ2 LYS A 9 10.187 6.793 3.562 1.00 23.54 H new ATOM 0 HZ3 LYS A 9 9.962 5.422 4.538 1.00 23.54 H new ATOM 132 N CYS A 10 7.700 0.994 0.437 1.00 75.13 N ATOM 133 CA CYS A 10 7.913 -0.427 0.615 1.00 11.22 C ATOM 134 C CYS A 10 8.996 -0.928 -0.306 1.00 71.15 C ATOM 135 O CYS A 10 9.316 -0.281 -1.307 1.00 60.24 O ATOM 136 CB CYS A 10 6.622 -1.167 0.310 1.00 11.34 C ATOM 137 SG CYS A 10 5.916 -0.764 -1.330 1.00 25.52 S ATOM 0 H CYS A 10 7.777 1.311 -0.529 1.00 75.13 H new ATOM 0 HA CYS A 10 8.220 -0.606 1.646 1.00 11.22 H new ATOM 0 HB2 CYS A 10 6.807 -2.240 0.363 1.00 11.34 H new ATOM 0 HB3 CYS A 10 5.887 -0.932 1.080 1.00 11.34 H new ATOM 142 N ARG A 11 9.587 -2.037 0.053 1.00 65.24 N ATOM 143 CA ARG A 11 10.552 -2.715 -0.783 1.00 71.51 C ATOM 144 C ARG A 11 9.917 -4.011 -1.236 1.00 45.03 C ATOM 145 O ARG A 11 10.007 -4.416 -2.391 1.00 54.23 O ATOM 146 CB ARG A 11 11.806 -3.031 0.021 1.00 24.12 C ATOM 147 CG ARG A 11 12.541 -1.820 0.545 1.00 31.43 C ATOM 148 CD ARG A 11 13.635 -2.251 1.482 1.00 3.13 C ATOM 149 NE ARG A 11 14.439 -1.134 1.975 1.00 3.14 N ATOM 150 CZ ARG A 11 14.866 -1.006 3.237 1.00 4.11 C ATOM 151 NH1 ARG A 11 14.374 -1.793 4.197 1.00 15.12 N1+ ATOM 152 NH2 ARG A 11 15.745 -0.063 3.543 1.00 40.44 N ATOM 0 H ARG A 11 9.412 -2.503 0.943 1.00 65.24 H new ATOM 0 HA ARG A 11 10.829 -2.089 -1.631 1.00 71.51 H new ATOM 0 HB2 ARG A 11 11.531 -3.665 0.864 1.00 24.12 H new ATOM 0 HB3 ARG A 11 12.486 -3.610 -0.604 1.00 24.12 H new ATOM 0 HG2 ARG A 11 12.963 -1.253 -0.285 1.00 31.43 H new ATOM 0 HG3 ARG A 11 11.847 -1.158 1.063 1.00 31.43 H new ATOM 0 HD2 ARG A 11 13.194 -2.776 2.330 1.00 3.13 H new ATOM 0 HD3 ARG A 11 14.285 -2.961 0.971 1.00 3.13 H new ATOM 0 HE ARG A 11 14.692 -0.402 1.312 1.00 3.14 H new ATOM 0 HH11 ARG A 11 13.670 -2.495 3.970 1.00 15.12 H new ATOM 0 HH12 ARG A 11 14.702 -1.692 5.157 1.00 15.12 H new ATOM 0 HH21 ARG A 11 16.095 0.563 2.818 1.00 40.44 H new ATOM 0 HH22 ARG A 11 16.072 0.037 4.504 1.00 40.44 H new ATOM 166 N ARG A 12 9.268 -4.635 -0.294 1.00 45.53 N ATOM 167 CA ARG A 12 8.563 -5.873 -0.461 1.00 10.53 C ATOM 168 C ARG A 12 7.171 -5.701 0.047 1.00 23.13 C ATOM 169 O ARG A 12 6.906 -4.840 0.890 1.00 60.31 O ATOM 170 CB ARG A 12 9.284 -6.989 0.299 1.00 34.35 C ATOM 171 CG ARG A 12 9.675 -6.568 1.699 1.00 51.52 C ATOM 172 CD ARG A 12 10.542 -7.546 2.439 1.00 22.20 C ATOM 173 NE ARG A 12 10.898 -6.999 3.764 1.00 54.44 N ATOM 174 CZ ARG A 12 11.710 -7.583 4.660 1.00 55.15 C ATOM 175 NH1 ARG A 12 12.243 -8.773 4.410 1.00 71.40 N1+ ATOM 176 NH2 ARG A 12 11.986 -6.967 5.800 1.00 11.22 N ATOM 0 H ARG A 12 9.214 -4.275 0.659 1.00 45.53 H new ATOM 0 HA ARG A 12 8.531 -6.149 -1.515 1.00 10.53 H new ATOM 0 HB2 ARG A 12 8.638 -7.866 0.352 1.00 34.35 H new ATOM 0 HB3 ARG A 12 10.177 -7.284 -0.253 1.00 34.35 H new ATOM 0 HG2 ARG A 12 10.198 -5.613 1.642 1.00 51.52 H new ATOM 0 HG3 ARG A 12 8.767 -6.400 2.278 1.00 51.52 H new ATOM 0 HD2 ARG A 12 10.017 -8.494 2.556 1.00 22.20 H new ATOM 0 HD3 ARG A 12 11.446 -7.751 1.865 1.00 22.20 H new ATOM 0 HE ARG A 12 10.492 -6.099 4.021 1.00 54.44 H new ATOM 0 HH11 ARG A 12 12.037 -9.250 3.532 1.00 71.40 H new ATOM 0 HH12 ARG A 12 12.859 -9.210 5.096 1.00 71.40 H new ATOM 0 HH21 ARG A 12 11.582 -6.051 5.996 1.00 11.22 H new ATOM 0 HH22 ARG A 12 12.603 -7.409 6.482 1.00 11.22 H new ATOM 190 N ASP A 13 6.304 -6.530 -0.426 1.00 62.11 N ATOM 191 CA ASP A 13 4.897 -6.484 -0.111 1.00 64.34 C ATOM 192 C ASP A 13 4.662 -6.691 1.351 1.00 43.43 C ATOM 193 O ASP A 13 3.794 -6.050 1.964 1.00 32.44 O ATOM 194 CB ASP A 13 4.168 -7.532 -0.918 1.00 52.35 C ATOM 195 CG ASP A 13 4.046 -7.169 -2.377 1.00 62.44 C ATOM 196 OD1 ASP A 13 3.113 -6.452 -2.743 1.00 41.14 O ATOM 197 OD2 ASP A 13 4.899 -7.595 -3.192 1.00 60.34 O1- ATOM 0 H ASP A 13 6.552 -7.286 -1.064 1.00 62.11 H new ATOM 0 HA ASP A 13 4.514 -5.497 -0.368 1.00 64.34 H new ATOM 0 HB2 ASP A 13 4.693 -8.483 -0.828 1.00 52.35 H new ATOM 0 HB3 ASP A 13 3.172 -7.677 -0.500 1.00 52.35 H new ATOM 202 N SER A 14 5.486 -7.517 1.917 1.00 32.02 N ATOM 203 CA SER A 14 5.424 -7.858 3.310 1.00 71.44 C ATOM 204 C SER A 14 5.707 -6.663 4.220 1.00 3.50 C ATOM 205 O SER A 14 5.286 -6.653 5.377 1.00 63.44 O ATOM 206 CB SER A 14 6.383 -8.986 3.567 1.00 53.32 C ATOM 207 OG SER A 14 7.621 -8.736 2.930 1.00 43.13 O ATOM 0 H SER A 14 6.239 -7.986 1.414 1.00 32.02 H new ATOM 0 HA SER A 14 4.408 -8.173 3.549 1.00 71.44 H new ATOM 0 HB2 SER A 14 6.536 -9.104 4.640 1.00 53.32 H new ATOM 0 HB3 SER A 14 5.961 -9.922 3.200 1.00 53.32 H new ATOM 0 HG SER A 14 8.113 -9.578 2.829 1.00 43.13 H new ATOM 213 N ASP A 15 6.389 -5.634 3.683 1.00 40.21 N ATOM 214 CA ASP A 15 6.671 -4.412 4.469 1.00 14.34 C ATOM 215 C ASP A 15 5.373 -3.714 4.793 1.00 0.43 C ATOM 216 O ASP A 15 5.243 -3.057 5.833 1.00 21.42 O ATOM 217 CB ASP A 15 7.578 -3.374 3.747 1.00 31.12 C ATOM 218 CG ASP A 15 8.997 -3.808 3.444 1.00 31.11 C ATOM 219 OD1 ASP A 15 9.717 -4.329 4.363 1.00 63.34 O1- ATOM 220 OD2 ASP A 15 9.428 -3.635 2.284 1.00 43.35 O ATOM 0 H ASP A 15 6.749 -5.620 2.729 1.00 40.21 H new ATOM 0 HA ASP A 15 7.203 -4.757 5.356 1.00 14.34 H new ATOM 0 HB2 ASP A 15 7.098 -3.097 2.808 1.00 31.12 H new ATOM 0 HB3 ASP A 15 7.621 -2.474 4.360 1.00 31.12 H new ATOM 225 N CYS A 16 4.406 -3.876 3.922 1.00 53.41 N ATOM 226 CA CYS A 16 3.150 -3.218 4.059 1.00 3.24 C ATOM 227 C CYS A 16 2.208 -4.095 4.868 1.00 12.43 C ATOM 228 O CYS A 16 1.957 -5.250 4.501 1.00 73.12 O ATOM 229 CB CYS A 16 2.584 -2.963 2.683 1.00 44.51 C ATOM 230 SG CYS A 16 3.733 -2.096 1.566 1.00 23.22 S ATOM 0 H CYS A 16 4.479 -4.473 3.098 1.00 53.41 H new ATOM 0 HA CYS A 16 3.273 -2.268 4.578 1.00 3.24 H new ATOM 0 HB2 CYS A 16 2.304 -3.915 2.233 1.00 44.51 H new ATOM 0 HB3 CYS A 16 1.671 -2.375 2.779 1.00 44.51 H new ATOM 235 N PRO A 17 1.709 -3.588 5.997 1.00 74.43 N ATOM 236 CA PRO A 17 0.807 -4.334 6.853 1.00 64.32 C ATOM 237 C PRO A 17 -0.660 -4.204 6.416 1.00 13.50 C ATOM 238 O PRO A 17 -0.977 -3.560 5.388 1.00 41.13 O ATOM 239 CB PRO A 17 1.028 -3.679 8.215 1.00 22.22 C ATOM 240 CG PRO A 17 1.333 -2.252 7.901 1.00 2.11 C ATOM 241 CD PRO A 17 1.995 -2.241 6.545 1.00 61.33 C ATOM 0 HA PRO A 17 1.003 -5.406 6.835 1.00 64.32 H new ATOM 0 HB2 PRO A 17 0.143 -3.766 8.845 1.00 22.22 H new ATOM 0 HB3 PRO A 17 1.850 -4.151 8.753 1.00 22.22 H new ATOM 0 HG2 PRO A 17 0.422 -1.654 7.892 1.00 2.11 H new ATOM 0 HG3 PRO A 17 1.990 -1.821 8.656 1.00 2.11 H new ATOM 0 HD2 PRO A 17 1.588 -1.456 5.908 1.00 61.33 H new ATOM 0 HD3 PRO A 17 3.067 -2.062 6.625 1.00 61.33 H new ATOM 249 N GLY A 18 -1.540 -4.819 7.184 1.00 63.30 N ATOM 250 CA GLY A 18 -2.955 -4.772 6.920 1.00 63.31 C ATOM 251 C GLY A 18 -3.294 -5.341 5.567 1.00 40.50 C ATOM 252 O GLY A 18 -2.783 -6.403 5.178 1.00 61.04 O ATOM 0 H GLY A 18 -1.287 -5.364 8.008 1.00 63.30 H new ATOM 0 HA2 GLY A 18 -3.487 -5.329 7.691 1.00 63.31 H new ATOM 0 HA3 GLY A 18 -3.301 -3.740 6.977 1.00 63.31 H new ATOM 256 N ALA A 19 -4.102 -4.627 4.833 1.00 53.32 N ATOM 257 CA ALA A 19 -4.505 -5.050 3.514 1.00 51.53 C ATOM 258 C ALA A 19 -3.617 -4.415 2.445 1.00 65.52 C ATOM 259 O ALA A 19 -3.909 -4.509 1.246 1.00 11.42 O ATOM 260 CB ALA A 19 -5.965 -4.695 3.276 1.00 73.13 C ATOM 0 H ALA A 19 -4.501 -3.736 5.129 1.00 53.32 H new ATOM 0 HA ALA A 19 -4.391 -6.132 3.447 1.00 51.53 H new ATOM 0 HB1 ALA A 19 -6.260 -5.018 2.278 1.00 73.13 H new ATOM 0 HB2 ALA A 19 -6.587 -5.196 4.018 1.00 73.13 H new ATOM 0 HB3 ALA A 19 -6.096 -3.616 3.361 1.00 73.13 H new ATOM 266 N CYS A 20 -2.528 -3.798 2.864 1.00 34.23 N ATOM 267 CA CYS A 20 -1.644 -3.161 1.941 1.00 32.30 C ATOM 268 C CYS A 20 -0.648 -4.113 1.344 1.00 2.25 C ATOM 269 O CYS A 20 -0.232 -5.099 1.966 1.00 53.44 O ATOM 270 CB CYS A 20 -0.912 -1.993 2.568 1.00 73.22 C ATOM 271 SG CYS A 20 -1.944 -0.551 2.920 1.00 34.11 S ATOM 0 H CYS A 20 -2.245 -3.731 3.842 1.00 34.23 H new ATOM 0 HA CYS A 20 -2.282 -2.788 1.140 1.00 32.30 H new ATOM 0 HB2 CYS A 20 -0.451 -2.328 3.497 1.00 73.22 H new ATOM 0 HB3 CYS A 20 -0.104 -1.690 1.903 1.00 73.22 H new ATOM 276 N ILE A 21 -0.287 -3.806 0.147 1.00 22.45 N ATOM 277 CA ILE A 21 0.705 -4.502 -0.607 1.00 53.53 C ATOM 278 C ILE A 21 1.670 -3.473 -1.158 1.00 54.32 C ATOM 279 O ILE A 21 1.436 -2.261 -0.997 1.00 32.54 O ATOM 280 CB ILE A 21 0.074 -5.390 -1.741 1.00 11.32 C ATOM 281 CG1 ILE A 21 -0.975 -4.634 -2.611 1.00 63.03 C ATOM 282 CG2 ILE A 21 -0.533 -6.657 -1.158 1.00 74.44 C ATOM 283 CD1 ILE A 21 -0.419 -3.602 -3.584 1.00 33.52 C ATOM 0 H ILE A 21 -0.695 -3.022 -0.362 1.00 22.45 H new ATOM 0 HA ILE A 21 1.237 -5.201 0.039 1.00 53.53 H new ATOM 0 HB ILE A 21 0.894 -5.655 -2.409 1.00 11.32 H new ATOM 0 HG12 ILE A 21 -1.544 -5.370 -3.179 1.00 63.03 H new ATOM 0 HG13 ILE A 21 -1.677 -4.134 -1.944 1.00 63.03 H new ATOM 0 HG21 ILE A 21 -0.964 -7.256 -1.960 1.00 74.44 H new ATOM 0 HG22 ILE A 21 0.242 -7.232 -0.651 1.00 74.44 H new ATOM 0 HG23 ILE A 21 -1.313 -6.392 -0.444 1.00 74.44 H new ATOM 0 HD11 ILE A 21 -1.240 -3.141 -4.134 1.00 33.52 H new ATOM 0 HD12 ILE A 21 0.123 -2.835 -3.031 1.00 33.52 H new ATOM 0 HD13 ILE A 21 0.258 -4.090 -4.285 1.00 33.52 H new ATOM 295 N CYS A 22 2.701 -3.898 -1.806 1.00 23.41 N ATOM 296 CA CYS A 22 3.673 -2.971 -2.298 1.00 24.33 C ATOM 297 C CYS A 22 3.384 -2.678 -3.756 1.00 33.34 C ATOM 298 O CYS A 22 3.530 -3.551 -4.617 1.00 4.51 O ATOM 299 CB CYS A 22 5.088 -3.527 -2.118 1.00 33.22 C ATOM 300 SG CYS A 22 6.404 -2.342 -2.499 1.00 41.03 S ATOM 0 H CYS A 22 2.896 -4.878 -2.009 1.00 23.41 H new ATOM 0 HA CYS A 22 3.612 -2.043 -1.730 1.00 24.33 H new ATOM 0 HB2 CYS A 22 5.205 -3.865 -1.088 1.00 33.22 H new ATOM 0 HB3 CYS A 22 5.206 -4.402 -2.756 1.00 33.22 H new ATOM 305 N ARG A 23 2.953 -1.470 -4.038 1.00 12.35 N ATOM 306 CA ARG A 23 2.594 -1.087 -5.377 1.00 14.02 C ATOM 307 C ARG A 23 3.819 -0.889 -6.250 1.00 23.42 C ATOM 308 O ARG A 23 4.952 -0.794 -5.747 1.00 53.45 O ATOM 309 CB ARG A 23 1.778 0.181 -5.358 1.00 5.04 C ATOM 310 CG ARG A 23 0.462 0.063 -4.649 1.00 73.41 C ATOM 311 CD ARG A 23 -0.277 1.385 -4.671 1.00 22.11 C ATOM 312 NE ARG A 23 0.407 2.417 -3.867 1.00 42.32 N ATOM 313 CZ ARG A 23 -0.231 3.370 -3.160 1.00 51.12 C ATOM 314 NH1 ARG A 23 -1.555 3.458 -3.221 1.00 60.33 N1+ ATOM 315 NH2 ARG A 23 0.459 4.243 -2.420 1.00 60.12 N ATOM 0 H ARG A 23 2.843 -0.730 -3.345 1.00 12.35 H new ATOM 0 HA ARG A 23 2.001 -1.898 -5.800 1.00 14.02 H new ATOM 0 HB2 ARG A 23 2.363 0.968 -4.882 1.00 5.04 H new ATOM 0 HB3 ARG A 23 1.596 0.496 -6.385 1.00 5.04 H new ATOM 0 HG2 ARG A 23 -0.145 -0.707 -5.125 1.00 73.41 H new ATOM 0 HG3 ARG A 23 0.625 -0.251 -3.618 1.00 73.41 H new ATOM 0 HD2 ARG A 23 -0.370 1.731 -5.701 1.00 22.11 H new ATOM 0 HD3 ARG A 23 -1.288 1.241 -4.291 1.00 22.11 H new ATOM 0 HE ARG A 23 1.427 2.408 -3.845 1.00 42.32 H new ATOM 0 HH11 ARG A 23 -2.083 2.806 -3.801 1.00 60.33 H new ATOM 0 HH12 ARG A 23 -2.043 4.177 -2.688 1.00 60.33 H new ATOM 0 HH21 ARG A 23 1.477 4.191 -2.387 1.00 60.12 H new ATOM 0 HH22 ARG A 23 -0.033 4.961 -1.888 1.00 60.12 H new ATOM 329 N GLY A 24 3.579 -0.752 -7.542 1.00 61.12 N ATOM 330 CA GLY A 24 4.632 -0.598 -8.531 1.00 25.43 C ATOM 331 C GLY A 24 5.401 0.696 -8.379 1.00 53.32 C ATOM 332 O GLY A 24 6.487 0.846 -8.922 1.00 52.55 O ATOM 0 H GLY A 24 2.639 -0.744 -7.938 1.00 61.12 H new ATOM 0 HA2 GLY A 24 5.324 -1.437 -8.451 1.00 25.43 H new ATOM 0 HA3 GLY A 24 4.195 -0.639 -9.529 1.00 25.43 H new ATOM 336 N ASN A 25 4.856 1.607 -7.613 1.00 63.02 N ATOM 337 CA ASN A 25 5.498 2.884 -7.350 1.00 50.33 C ATOM 338 C ASN A 25 6.427 2.804 -6.145 1.00 33.13 C ATOM 339 O ASN A 25 7.278 3.673 -5.938 1.00 54.41 O ATOM 340 CB ASN A 25 4.454 4.012 -7.182 1.00 52.13 C ATOM 341 CG ASN A 25 3.326 3.706 -6.189 1.00 72.21 C ATOM 342 OD1 ASN A 25 3.488 2.948 -5.215 1.00 42.00 O ATOM 343 ND2 ASN A 25 2.175 4.281 -6.439 1.00 12.15 N ATOM 0 H ASN A 25 3.954 1.491 -7.151 1.00 63.02 H new ATOM 0 HA ASN A 25 6.111 3.128 -8.218 1.00 50.33 H new ATOM 0 HB2 ASN A 25 4.968 4.917 -6.858 1.00 52.13 H new ATOM 0 HB3 ASN A 25 4.013 4.227 -8.155 1.00 52.13 H new ATOM 0 HD21 ASN A 25 1.377 4.113 -5.826 1.00 12.15 H new ATOM 0 HD22 ASN A 25 2.077 4.897 -7.246 1.00 12.15 H new ATOM 350 N GLY A 26 6.267 1.765 -5.352 1.00 31.25 N ATOM 351 CA GLY A 26 7.160 1.557 -4.238 1.00 12.43 C ATOM 352 C GLY A 26 6.569 2.073 -2.977 1.00 34.41 C ATOM 353 O GLY A 26 7.271 2.315 -1.988 1.00 40.40 O ATOM 0 H GLY A 26 5.536 1.061 -5.458 1.00 31.25 H new ATOM 0 HA2 GLY A 26 7.376 0.494 -4.134 1.00 12.43 H new ATOM 0 HA3 GLY A 26 8.109 2.057 -4.430 1.00 12.43 H new ATOM 357 N TYR A 27 5.285 2.277 -3.023 1.00 0.45 N ATOM 358 CA TYR A 27 4.538 2.728 -1.918 1.00 73.42 C ATOM 359 C TYR A 27 3.462 1.715 -1.596 1.00 32.44 C ATOM 360 O TYR A 27 2.945 1.038 -2.500 1.00 54.53 O ATOM 361 CB TYR A 27 3.935 4.078 -2.259 1.00 32.41 C ATOM 362 CG TYR A 27 4.977 5.154 -2.467 1.00 41.41 C ATOM 363 CD1 TYR A 27 5.737 5.614 -1.407 1.00 40.55 C ATOM 364 CD2 TYR A 27 5.232 5.677 -3.729 1.00 24.25 C ATOM 365 CE1 TYR A 27 6.711 6.564 -1.591 1.00 71.11 C ATOM 366 CE2 TYR A 27 6.216 6.623 -3.921 1.00 0.31 C ATOM 367 CZ TYR A 27 6.950 7.066 -2.846 1.00 1.14 C ATOM 368 OH TYR A 27 7.947 7.989 -3.029 1.00 25.41 O ATOM 0 H TYR A 27 4.725 2.125 -3.862 1.00 0.45 H new ATOM 0 HA TYR A 27 5.175 2.839 -1.040 1.00 73.42 H new ATOM 0 HB2 TYR A 27 3.333 3.983 -3.163 1.00 32.41 H new ATOM 0 HB3 TYR A 27 3.261 4.382 -1.458 1.00 32.41 H new ATOM 0 HD1 TYR A 27 5.561 5.219 -0.417 1.00 40.55 H new ATOM 0 HD2 TYR A 27 4.650 5.337 -4.573 1.00 24.25 H new ATOM 0 HE1 TYR A 27 7.289 6.916 -0.749 1.00 71.11 H new ATOM 0 HE2 TYR A 27 6.409 7.014 -4.909 1.00 0.31 H new ATOM 0 HH TYR A 27 7.988 8.243 -3.975 1.00 25.41 H new ATOM 378 N CYS A 28 3.146 1.596 -0.338 1.00 14.35 N ATOM 379 CA CYS A 28 2.140 0.671 0.132 1.00 53.31 C ATOM 380 C CYS A 28 0.759 1.130 -0.276 1.00 24.22 C ATOM 381 O CYS A 28 0.384 2.282 -0.046 1.00 2.14 O ATOM 382 CB CYS A 28 2.212 0.518 1.648 1.00 13.43 C ATOM 383 SG CYS A 28 3.780 -0.183 2.256 1.00 32.11 S ATOM 0 H CYS A 28 3.582 2.143 0.404 1.00 14.35 H new ATOM 0 HA CYS A 28 2.336 -0.298 -0.326 1.00 53.31 H new ATOM 0 HB2 CYS A 28 2.062 1.495 2.108 1.00 13.43 H new ATOM 0 HB3 CYS A 28 1.391 -0.119 1.977 1.00 13.43 H new ATOM 388 N GLY A 29 0.028 0.246 -0.892 1.00 64.00 N ATOM 389 CA GLY A 29 -1.299 0.544 -1.316 1.00 62.11 C ATOM 390 C GLY A 29 -2.224 -0.533 -0.892 1.00 4.50 C ATOM 391 O GLY A 29 -1.788 -1.669 -0.721 1.00 34.51 O ATOM 0 H GLY A 29 0.340 -0.700 -1.112 1.00 64.00 H new ATOM 0 HA2 GLY A 29 -1.619 1.496 -0.893 1.00 62.11 H new ATOM 0 HA3 GLY A 29 -1.327 0.652 -2.400 1.00 62.11 H new ATOM 395 N GLU A 30 -3.471 -0.207 -0.722 1.00 45.02 N ATOM 396 CA GLU A 30 -4.432 -1.142 -0.267 1.00 32.42 C ATOM 397 C GLU A 30 -4.871 -2.043 -1.443 1.00 51.12 C ATOM 398 O GLU A 30 -4.415 -1.853 -2.585 1.00 32.41 O ATOM 399 CB GLU A 30 -5.588 -0.395 0.437 1.00 72.45 C ATOM 400 CG GLU A 30 -6.510 -1.259 1.291 1.00 4.53 C ATOM 401 CD GLU A 30 -7.358 -0.439 2.223 1.00 24.12 C ATOM 402 OE1 GLU A 30 -6.884 -0.068 3.303 1.00 13.30 O ATOM 403 OE2 GLU A 30 -8.510 -0.168 1.916 1.00 32.41 O1- ATOM 0 H GLU A 30 -3.844 0.726 -0.899 1.00 45.02 H new ATOM 0 HA GLU A 30 -4.010 -1.812 0.482 1.00 32.42 H new ATOM 0 HB2 GLU A 30 -5.161 0.384 1.069 1.00 72.45 H new ATOM 0 HB3 GLU A 30 -6.189 0.105 -0.323 1.00 72.45 H new ATOM 0 HG2 GLU A 30 -7.155 -1.850 0.641 1.00 4.53 H new ATOM 0 HG3 GLU A 30 -5.912 -1.962 1.871 1.00 4.53 H new ATOM 410 N ALA A 31 -5.732 -2.988 -1.175 1.00 34.23 N ATOM 411 CA ALA A 31 -6.116 -3.992 -2.128 1.00 41.01 C ATOM 412 C ALA A 31 -6.894 -3.411 -3.284 1.00 62.40 C ATOM 413 O ALA A 31 -6.370 -3.286 -4.397 1.00 42.35 O ATOM 414 CB ALA A 31 -6.902 -5.087 -1.438 1.00 30.04 C ATOM 0 H ALA A 31 -6.194 -3.082 -0.271 1.00 34.23 H new ATOM 0 HA ALA A 31 -5.206 -4.420 -2.547 1.00 41.01 H new ATOM 0 HB1 ALA A 31 -7.189 -5.844 -2.168 1.00 30.04 H new ATOM 0 HB2 ALA A 31 -6.286 -5.545 -0.664 1.00 30.04 H new ATOM 0 HB3 ALA A 31 -7.798 -4.662 -0.985 1.00 30.04 H new ATOM 420 N ILE A 32 -8.114 -3.039 -3.024 1.00 23.44 N ATOM 421 CA ILE A 32 -8.975 -2.515 -4.045 1.00 22.01 C ATOM 422 C ILE A 32 -9.736 -1.350 -3.455 1.00 71.30 C ATOM 423 O ILE A 32 -10.032 -1.356 -2.274 1.00 32.01 O ATOM 424 CB ILE A 32 -10.004 -3.592 -4.546 1.00 61.03 C ATOM 425 CG1 ILE A 32 -9.302 -4.877 -5.015 1.00 62.14 C ATOM 426 CG2 ILE A 32 -10.894 -3.044 -5.661 1.00 45.33 C ATOM 427 CD1 ILE A 32 -10.247 -5.976 -5.451 1.00 61.20 C ATOM 0 H ILE A 32 -8.540 -3.090 -2.099 1.00 23.44 H new ATOM 0 HA ILE A 32 -8.368 -2.211 -4.897 1.00 22.01 H new ATOM 0 HB ILE A 32 -10.635 -3.840 -3.692 1.00 61.03 H new ATOM 0 HG12 ILE A 32 -8.639 -4.633 -5.845 1.00 62.14 H new ATOM 0 HG13 ILE A 32 -8.676 -5.252 -4.206 1.00 62.14 H new ATOM 0 HG21 ILE A 32 -11.593 -3.817 -5.982 1.00 45.33 H new ATOM 0 HG22 ILE A 32 -11.450 -2.182 -5.292 1.00 45.33 H new ATOM 0 HG23 ILE A 32 -10.275 -2.741 -6.505 1.00 45.33 H new ATOM 0 HD11 ILE A 32 -9.672 -6.846 -5.766 1.00 61.20 H new ATOM 0 HD12 ILE A 32 -10.894 -6.251 -4.618 1.00 61.20 H new ATOM 0 HD13 ILE A 32 -10.857 -5.623 -6.283 1.00 61.20 H new ATOM 439 N TYR A 33 -10.033 -0.369 -4.247 1.00 3.15 N ATOM 440 CA TYR A 33 -10.807 0.736 -3.796 1.00 32.22 C ATOM 441 C TYR A 33 -12.249 0.461 -4.153 1.00 14.45 C ATOM 442 O TYR A 33 -12.681 0.735 -5.286 1.00 51.12 O ATOM 443 CB TYR A 33 -10.342 2.036 -4.449 1.00 30.51 C ATOM 444 CG TYR A 33 -8.876 2.348 -4.255 1.00 33.25 C ATOM 445 CD1 TYR A 33 -8.365 2.663 -3.008 1.00 0.34 C ATOM 446 CD2 TYR A 33 -8.005 2.330 -5.328 1.00 3.22 C ATOM 447 CE1 TYR A 33 -7.028 2.944 -2.842 1.00 4.54 C ATOM 448 CE2 TYR A 33 -6.667 2.613 -5.170 1.00 31.31 C ATOM 449 CZ TYR A 33 -6.187 2.920 -3.921 1.00 24.21 C ATOM 450 OH TYR A 33 -4.855 3.185 -3.747 1.00 21.14 O ATOM 0 H TYR A 33 -9.744 -0.314 -5.224 1.00 3.15 H new ATOM 0 HA TYR A 33 -10.691 0.854 -2.719 1.00 32.22 H new ATOM 0 HB2 TYR A 33 -10.551 1.985 -5.518 1.00 30.51 H new ATOM 0 HB3 TYR A 33 -10.932 2.860 -4.048 1.00 30.51 H new ATOM 0 HD1 TYR A 33 -9.025 2.689 -2.153 1.00 0.34 H new ATOM 0 HD2 TYR A 33 -8.382 2.089 -6.311 1.00 3.22 H new ATOM 0 HE1 TYR A 33 -6.643 3.183 -1.862 1.00 4.54 H new ATOM 0 HE2 TYR A 33 -6.001 2.594 -6.020 1.00 31.31 H new ATOM 0 HH TYR A 33 -4.498 2.613 -3.036 1.00 21.14 H new ATOM 460 N ALA A 34 -12.962 -0.148 -3.230 1.00 73.32 N ATOM 461 CA ALA A 34 -14.351 -0.526 -3.424 1.00 1.24 C ATOM 462 C ALA A 34 -14.970 -0.846 -2.074 1.00 2.22 C ATOM 463 O ALA A 34 -15.680 -0.012 -1.502 1.00 72.21 O ATOM 464 CB ALA A 34 -14.471 -1.701 -4.390 1.00 14.12 C ATOM 0 H ALA A 34 -12.592 -0.399 -2.313 1.00 73.32 H new ATOM 0 HA ALA A 34 -14.894 0.306 -3.873 1.00 1.24 H new ATOM 0 HB1 ALA A 34 -15.522 -1.962 -4.516 1.00 14.12 H new ATOM 0 HB2 ALA A 34 -14.048 -1.423 -5.355 1.00 14.12 H new ATOM 0 HB3 ALA A 34 -13.930 -2.558 -3.989 1.00 14.12 H new ATOM 470 N ALA A 35 -14.740 -2.043 -1.576 1.00 23.41 N ATOM 471 CA ALA A 35 -15.119 -2.358 -0.206 1.00 52.44 C ATOM 472 C ALA A 35 -14.067 -1.821 0.779 1.00 75.41 C ATOM 473 O ALA A 35 -14.411 -1.124 1.745 1.00 11.30 O ATOM 474 CB ALA A 35 -15.554 -3.821 0.030 1.00 42.12 C ATOM 0 H ALA A 35 -14.299 -2.807 -2.087 1.00 23.41 H new ATOM 0 HA ALA A 35 -16.046 -1.824 0.001 1.00 52.44 H new ATOM 0 HB1 ALA A 35 -15.817 -3.958 1.079 1.00 42.12 H new ATOM 0 HB2 ALA A 35 -16.419 -4.049 -0.593 1.00 42.12 H new ATOM 0 HB3 ALA A 35 -14.734 -4.491 -0.229 1.00 42.12 H new ATOM 480 N PRO A 36 -12.779 -2.130 0.549 1.00 25.40 N ATOM 481 CA PRO A 36 -11.686 -1.475 1.243 1.00 71.04 C ATOM 482 C PRO A 36 -11.696 0.011 0.841 1.00 13.52 C ATOM 483 O PRO A 36 -11.989 0.348 -0.324 1.00 34.31 O ATOM 484 CB PRO A 36 -10.429 -2.184 0.716 1.00 2.33 C ATOM 485 CG PRO A 36 -10.914 -3.424 0.063 1.00 35.52 C ATOM 486 CD PRO A 36 -12.319 -3.147 -0.364 1.00 30.55 C ATOM 0 HA PRO A 36 -11.745 -1.528 2.330 1.00 71.04 H new ATOM 0 HB2 PRO A 36 -9.891 -1.553 0.008 1.00 2.33 H new ATOM 0 HB3 PRO A 36 -9.739 -2.413 1.528 1.00 2.33 H new ATOM 0 HG2 PRO A 36 -10.291 -3.683 -0.793 1.00 35.52 H new ATOM 0 HG3 PRO A 36 -10.876 -4.268 0.752 1.00 35.52 H new ATOM 0 HD2 PRO A 36 -12.359 -2.801 -1.397 1.00 30.55 H new ATOM 0 HD3 PRO A 36 -12.936 -4.043 -0.304 1.00 30.55 H new ATOM 494 N PHE A 37 -11.397 0.881 1.771 1.00 2.10 N ATOM 495 CA PHE A 37 -11.581 2.300 1.559 1.00 71.24 C ATOM 496 C PHE A 37 -10.246 3.085 1.685 1.00 2.43 C ATOM 497 O PHE A 37 -10.234 4.296 1.986 1.00 12.13 O ATOM 498 CB PHE A 37 -12.656 2.776 2.564 1.00 62.44 C ATOM 499 CG PHE A 37 -13.155 4.177 2.382 1.00 72.13 C ATOM 500 CD1 PHE A 37 -13.887 4.526 1.262 1.00 50.30 C ATOM 501 CD2 PHE A 37 -12.903 5.139 3.341 1.00 52.43 C ATOM 502 CE1 PHE A 37 -14.353 5.811 1.103 1.00 53.34 C ATOM 503 CE2 PHE A 37 -13.364 6.421 3.187 1.00 42.32 C ATOM 504 CZ PHE A 37 -14.089 6.760 2.067 1.00 45.42 C ATOM 0 H PHE A 37 -11.023 0.634 2.687 1.00 2.10 H new ATOM 0 HA PHE A 37 -11.919 2.495 0.541 1.00 71.24 H new ATOM 0 HB2 PHE A 37 -13.507 2.098 2.502 1.00 62.44 H new ATOM 0 HB3 PHE A 37 -12.248 2.685 3.571 1.00 62.44 H new ATOM 0 HD1 PHE A 37 -14.095 3.784 0.506 1.00 50.30 H new ATOM 0 HD2 PHE A 37 -12.336 4.878 4.222 1.00 52.43 H new ATOM 0 HE1 PHE A 37 -14.924 6.075 0.225 1.00 53.34 H new ATOM 0 HE2 PHE A 37 -13.159 7.164 3.943 1.00 42.32 H new ATOM 0 HZ PHE A 37 -14.451 7.770 1.944 1.00 45.42 H new ATOM 514 N ALA A 38 -9.127 2.390 1.433 1.00 40.31 N ATOM 515 CA ALA A 38 -7.771 2.980 1.448 1.00 5.32 C ATOM 516 C ALA A 38 -7.409 3.427 2.854 1.00 50.03 C ATOM 517 O ALA A 38 -6.705 4.423 3.058 1.00 24.20 O ATOM 518 CB ALA A 38 -7.656 4.137 0.454 1.00 1.23 C ATOM 0 H ALA A 38 -9.133 1.395 1.211 1.00 40.31 H new ATOM 0 HA ALA A 38 -7.061 2.214 1.136 1.00 5.32 H new ATOM 0 HB1 ALA A 38 -6.647 4.549 0.490 1.00 1.23 H new ATOM 0 HB2 ALA A 38 -7.864 3.774 -0.552 1.00 1.23 H new ATOM 0 HB3 ALA A 38 -8.374 4.914 0.715 1.00 1.23 H new ATOM 524 N ARG A 39 -7.808 2.613 3.807 1.00 72.43 N ATOM 525 CA ARG A 39 -7.662 2.913 5.224 1.00 5.20 C ATOM 526 C ARG A 39 -6.276 2.618 5.702 1.00 71.34 C ATOM 527 O ARG A 39 -5.830 3.087 6.735 1.00 33.03 O ATOM 528 CB ARG A 39 -8.654 2.119 6.028 1.00 75.51 C ATOM 529 CG ARG A 39 -10.100 2.413 5.695 1.00 30.20 C ATOM 530 CD ARG A 39 -11.034 1.456 6.409 1.00 63.25 C ATOM 531 NE ARG A 39 -12.432 1.734 6.088 1.00 4.11 N ATOM 532 CZ ARG A 39 -13.279 0.893 5.478 1.00 31.42 C ATOM 533 NH1 ARG A 39 -12.848 -0.269 4.994 1.00 73.14 N1+ ATOM 534 NH2 ARG A 39 -14.554 1.238 5.322 1.00 2.53 N ATOM 0 H ARG A 39 -8.249 1.712 3.622 1.00 72.43 H new ATOM 0 HA ARG A 39 -7.853 3.978 5.360 1.00 5.20 H new ATOM 0 HB2 ARG A 39 -8.465 1.057 5.870 1.00 75.51 H new ATOM 0 HB3 ARG A 39 -8.489 2.318 7.087 1.00 75.51 H new ATOM 0 HG2 ARG A 39 -10.340 3.438 5.978 1.00 30.20 H new ATOM 0 HG3 ARG A 39 -10.251 2.336 4.618 1.00 30.20 H new ATOM 0 HD2 ARG A 39 -10.792 0.431 6.128 1.00 63.25 H new ATOM 0 HD3 ARG A 39 -10.884 1.535 7.486 1.00 63.25 H new ATOM 0 HE ARG A 39 -12.796 2.650 6.352 1.00 4.11 H new ATOM 0 HH11 ARG A 39 -11.865 -0.527 5.086 1.00 73.14 H new ATOM 0 HH12 ARG A 39 -13.500 -0.902 4.531 1.00 73.14 H new ATOM 0 HH21 ARG A 39 -14.884 2.140 5.666 1.00 2.53 H new ATOM 0 HH22 ARG A 39 -15.202 0.601 4.858 1.00 2.53 H new