USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=4 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+ 180:sc= -0.655 (180deg=-0.655) 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 -140:sc= -1.29 USER MOD Single : A 25 ASN : amide:sc= -2.48 K(o=-2.5,f=-8.9!) 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 -3.757 2.746 4.247 1.00 51.53 N ATOM 2 CA CYS A 1 -2.396 2.679 4.715 1.00 53.41 C ATOM 3 C CYS A 1 -1.526 3.596 3.889 1.00 10.14 C ATOM 4 O CYS A 1 -0.286 3.604 4.017 1.00 14.43 O ATOM 5 CB CYS A 1 -1.905 1.252 4.605 1.00 75.11 C ATOM 6 SG CYS A 1 -2.090 0.573 2.926 1.00 1.23 S ATOM 0 H3 CYS A 1 -4.352 2.113 4.819 1.00 51.53 H new ATOM 0 HA CYS A 1 -2.348 2.998 5.756 1.00 53.41 H new ATOM 0 HB2 CYS A 1 -0.855 1.210 4.896 1.00 75.11 H new ATOM 0 HB3 CYS A 1 -2.456 0.627 5.308 1.00 75.11 H new ATOM 11 N GLU A 2 -2.179 4.391 3.082 1.00 65.24 N ATOM 12 CA GLU A 2 -1.507 5.293 2.181 1.00 41.24 C ATOM 13 C GLU A 2 -1.264 6.618 2.891 1.00 71.24 C ATOM 14 O GLU A 2 -1.701 6.816 4.038 1.00 51.22 O ATOM 15 CB GLU A 2 -2.327 5.567 0.881 1.00 34.13 C ATOM 16 CG GLU A 2 -2.787 4.345 0.070 1.00 61.51 C ATOM 17 CD GLU A 2 -4.093 3.750 0.561 1.00 52.14 C ATOM 18 OE1 GLU A 2 -4.079 2.956 1.512 1.00 72.13 O1- ATOM 19 OE2 GLU A 2 -5.168 4.105 0.018 1.00 32.21 O ATOM 0 H GLU A 2 -3.197 4.432 3.030 1.00 65.24 H new ATOM 0 HA GLU A 2 -0.569 4.820 1.889 1.00 41.24 H new ATOM 0 HB2 GLU A 2 -3.211 6.143 1.154 1.00 34.13 H new ATOM 0 HB3 GLU A 2 -1.724 6.198 0.228 1.00 34.13 H new ATOM 0 HG2 GLU A 2 -2.899 4.634 -0.975 1.00 61.51 H new ATOM 0 HG3 GLU A 2 -2.011 3.580 0.109 1.00 61.51 H new ATOM 26 N ALA A 3 -0.576 7.503 2.225 1.00 31.03 N ATOM 27 CA ALA A 3 -0.293 8.815 2.721 1.00 23.12 C ATOM 28 C ALA A 3 -0.008 9.695 1.541 1.00 20.42 C ATOM 29 O ALA A 3 0.752 9.326 0.651 1.00 73.45 O ATOM 30 CB ALA A 3 0.877 8.810 3.688 1.00 12.11 C ATOM 0 H ALA A 3 -0.188 7.324 1.299 1.00 31.03 H new ATOM 0 HA ALA A 3 -1.151 9.190 3.279 1.00 23.12 H new ATOM 0 HB1 ALA A 3 1.061 9.824 4.042 1.00 12.11 H new ATOM 0 HB2 ALA A 3 0.645 8.166 4.536 1.00 12.11 H new ATOM 0 HB3 ALA A 3 1.767 8.436 3.181 1.00 12.11 H new ATOM 36 N ILE A 4 -0.623 10.820 1.524 1.00 53.42 N ATOM 37 CA ILE A 4 -0.540 11.737 0.408 1.00 24.43 C ATOM 38 C ILE A 4 0.631 12.702 0.591 1.00 40.41 C ATOM 39 O ILE A 4 1.240 13.154 -0.381 1.00 71.13 O ATOM 40 CB ILE A 4 -1.867 12.534 0.263 1.00 10.24 C ATOM 41 CG1 ILE A 4 -3.065 11.568 0.230 1.00 62.30 C ATOM 42 CG2 ILE A 4 -1.849 13.391 -1.000 1.00 1.20 C ATOM 43 CD1 ILE A 4 -4.417 12.252 0.229 1.00 4.42 C ATOM 0 H ILE A 4 -1.212 11.151 2.289 1.00 53.42 H new ATOM 0 HA ILE A 4 -0.375 11.157 -0.500 1.00 24.43 H new ATOM 0 HB ILE A 4 -1.966 13.194 1.125 1.00 10.24 H new ATOM 0 HG12 ILE A 4 -2.987 10.941 -0.658 1.00 62.30 H new ATOM 0 HG13 ILE A 4 -3.007 10.905 1.094 1.00 62.30 H new ATOM 0 HG21 ILE A 4 -2.787 13.940 -1.081 1.00 1.20 H new ATOM 0 HG22 ILE A 4 -1.019 14.096 -0.949 1.00 1.20 H new ATOM 0 HG23 ILE A 4 -1.727 12.750 -1.873 1.00 1.20 H new ATOM 0 HD11 ILE A 4 -5.205 11.500 0.205 1.00 4.42 H new ATOM 0 HD12 ILE A 4 -4.520 12.856 1.130 1.00 4.42 H new ATOM 0 HD13 ILE A 4 -4.500 12.893 -0.649 1.00 4.42 H new ATOM 55 N TYR A 5 0.996 12.947 1.827 1.00 3.15 N ATOM 56 CA TYR A 5 2.054 13.899 2.117 1.00 22.15 C ATOM 57 C TYR A 5 3.389 13.198 2.095 1.00 34.33 C ATOM 58 O TYR A 5 4.380 13.718 1.579 1.00 55.32 O ATOM 59 CB TYR A 5 1.830 14.515 3.495 1.00 3.33 C ATOM 60 CG TYR A 5 2.855 15.568 3.876 1.00 53.44 C ATOM 61 CD1 TYR A 5 2.806 16.840 3.333 1.00 41.51 C ATOM 62 CD2 TYR A 5 3.873 15.280 4.775 1.00 60.22 C ATOM 63 CE1 TYR A 5 3.742 17.793 3.671 1.00 23.20 C ATOM 64 CE2 TYR A 5 4.809 16.229 5.118 1.00 22.22 C ATOM 65 CZ TYR A 5 4.740 17.482 4.565 1.00 63.31 C ATOM 66 OH TYR A 5 5.677 18.427 4.897 1.00 32.44 O ATOM 0 H TYR A 5 0.582 12.505 2.648 1.00 3.15 H new ATOM 0 HA TYR A 5 2.043 14.685 1.362 1.00 22.15 H new ATOM 0 HB2 TYR A 5 0.837 14.963 3.524 1.00 3.33 H new ATOM 0 HB3 TYR A 5 1.844 13.722 4.243 1.00 3.33 H new ATOM 0 HD1 TYR A 5 2.022 17.090 2.633 1.00 41.51 H new ATOM 0 HD2 TYR A 5 3.931 14.294 5.213 1.00 60.22 H new ATOM 0 HE1 TYR A 5 3.692 18.780 3.236 1.00 23.20 H new ATOM 0 HE2 TYR A 5 5.594 15.988 5.819 1.00 22.22 H new ATOM 0 HH TYR A 5 6.311 18.047 5.541 1.00 32.44 H new ATOM 76 N ALA A 6 3.401 12.025 2.642 1.00 63.11 N ATOM 77 CA ALA A 6 4.599 11.218 2.692 1.00 13.42 C ATOM 78 C ALA A 6 4.231 9.763 2.613 1.00 22.10 C ATOM 79 O ALA A 6 3.979 9.115 3.636 1.00 14.40 O ATOM 80 CB ALA A 6 5.414 11.504 3.945 1.00 5.42 C ATOM 0 H ALA A 6 2.584 11.590 3.070 1.00 63.11 H new ATOM 0 HA ALA A 6 5.224 11.476 1.837 1.00 13.42 H new ATOM 0 HB1 ALA A 6 6.307 10.879 3.949 1.00 5.42 H new ATOM 0 HB2 ALA A 6 5.706 12.554 3.957 1.00 5.42 H new ATOM 0 HB3 ALA A 6 4.814 11.284 4.828 1.00 5.42 H new ATOM 86 N ALA A 7 4.130 9.277 1.403 1.00 3.12 N ATOM 87 CA ALA A 7 3.748 7.910 1.139 1.00 74.53 C ATOM 88 C ALA A 7 4.782 6.924 1.687 1.00 12.43 C ATOM 89 O ALA A 7 5.992 7.153 1.566 1.00 55.40 O ATOM 90 CB ALA A 7 3.556 7.715 -0.351 1.00 62.24 C ATOM 0 H ALA A 7 4.312 9.824 0.562 1.00 3.12 H new ATOM 0 HA ALA A 7 2.807 7.709 1.651 1.00 74.53 H new ATOM 0 HB1 ALA A 7 3.268 6.683 -0.549 1.00 62.24 H new ATOM 0 HB2 ALA A 7 2.774 8.385 -0.708 1.00 62.24 H new ATOM 0 HB3 ALA A 7 4.488 7.937 -0.870 1.00 62.24 H new ATOM 96 N PRO A 8 4.329 5.852 2.349 1.00 32.52 N ATOM 97 CA PRO A 8 5.222 4.825 2.885 1.00 12.44 C ATOM 98 C PRO A 8 5.821 3.969 1.767 1.00 64.34 C ATOM 99 O PRO A 8 5.090 3.368 0.976 1.00 61.20 O ATOM 100 CB PRO A 8 4.303 3.980 3.778 1.00 41.42 C ATOM 101 CG PRO A 8 2.939 4.170 3.203 1.00 65.14 C ATOM 102 CD PRO A 8 2.908 5.560 2.642 1.00 4.34 C ATOM 0 HA PRO A 8 6.072 5.249 3.420 1.00 12.44 H new ATOM 0 HB2 PRO A 8 4.595 2.930 3.766 1.00 41.42 H new ATOM 0 HB3 PRO A 8 4.345 4.311 4.816 1.00 41.42 H new ATOM 0 HG2 PRO A 8 2.739 3.433 2.426 1.00 65.14 H new ATOM 0 HG3 PRO A 8 2.173 4.043 3.968 1.00 65.14 H new ATOM 0 HD2 PRO A 8 2.294 5.615 1.743 1.00 4.34 H new ATOM 0 HD3 PRO A 8 2.492 6.271 3.356 1.00 4.34 H new ATOM 110 N LYS A 9 7.131 3.934 1.691 1.00 65.21 N ATOM 111 CA LYS A 9 7.817 3.163 0.669 1.00 23.30 C ATOM 112 C LYS A 9 7.788 1.698 1.027 1.00 73.34 C ATOM 113 O LYS A 9 7.831 1.343 2.208 1.00 3.10 O ATOM 114 CB LYS A 9 9.265 3.626 0.506 1.00 21.25 C ATOM 115 CG LYS A 9 9.403 5.093 0.150 1.00 61.04 C ATOM 116 CD LYS A 9 10.834 5.476 -0.184 1.00 63.33 C ATOM 117 CE LYS A 9 11.319 4.772 -1.448 1.00 2.11 C ATOM 118 NZ LYS A 9 12.667 5.213 -1.841 1.00 23.00 N1+ ATOM 0 H LYS A 9 7.751 4.433 2.328 1.00 65.21 H new ATOM 0 HA LYS A 9 7.300 3.319 -0.278 1.00 23.30 H new ATOM 0 HB2 LYS A 9 9.804 3.435 1.434 1.00 21.25 H new ATOM 0 HB3 LYS A 9 9.743 3.027 -0.269 1.00 21.25 H new ATOM 0 HG2 LYS A 9 8.761 5.319 -0.701 1.00 61.04 H new ATOM 0 HG3 LYS A 9 9.052 5.701 0.984 1.00 61.04 H new ATOM 0 HD2 LYS A 9 10.901 6.556 -0.319 1.00 63.33 H new ATOM 0 HD3 LYS A 9 11.486 5.218 0.651 1.00 63.33 H new ATOM 0 HE2 LYS A 9 11.323 3.694 -1.284 1.00 2.11 H new ATOM 0 HE3 LYS A 9 10.622 4.968 -2.262 1.00 2.11 H new ATOM 0 HZ1 LYS A 9 12.959 4.711 -2.704 1.00 23.00 H new ATOM 0 HZ2 LYS A 9 12.658 6.237 -2.023 1.00 23.00 H new ATOM 0 HZ3 LYS A 9 13.338 5.003 -1.075 1.00 23.00 H new ATOM 132 N CYS A 10 7.708 0.861 0.043 1.00 54.41 N ATOM 133 CA CYS A 10 7.646 -0.559 0.273 1.00 11.53 C ATOM 134 C CYS A 10 8.835 -1.251 -0.338 1.00 4.23 C ATOM 135 O CYS A 10 9.379 -0.794 -1.360 1.00 3.24 O ATOM 136 CB CYS A 10 6.377 -1.125 -0.338 1.00 54.32 C ATOM 137 SG CYS A 10 6.223 -0.857 -2.136 1.00 32.01 S ATOM 0 H CYS A 10 7.683 1.133 -0.940 1.00 54.41 H new ATOM 0 HA CYS A 10 7.649 -0.730 1.350 1.00 11.53 H new ATOM 0 HB2 CYS A 10 6.338 -2.196 -0.138 1.00 54.32 H new ATOM 0 HB3 CYS A 10 5.517 -0.676 0.159 1.00 54.32 H new ATOM 142 N ARG A 11 9.282 -2.305 0.287 1.00 32.02 N ATOM 143 CA ARG A 11 10.308 -3.131 -0.297 1.00 21.41 C ATOM 144 C ARG A 11 9.641 -4.408 -0.736 1.00 13.23 C ATOM 145 O ARG A 11 9.825 -4.893 -1.854 1.00 40.32 O ATOM 146 CB ARG A 11 11.434 -3.426 0.702 1.00 20.23 C ATOM 147 CG ARG A 11 12.104 -2.182 1.275 1.00 41.25 C ATOM 148 CD ARG A 11 12.614 -1.254 0.179 1.00 60.44 C ATOM 149 NE ARG A 11 13.570 -1.908 -0.720 1.00 53.03 N ATOM 150 CZ ARG A 11 13.869 -1.474 -1.953 1.00 52.53 C ATOM 151 NH1 ARG A 11 13.308 -0.362 -2.433 1.00 22.13 N1+ ATOM 152 NH2 ARG A 11 14.735 -2.142 -2.696 1.00 71.34 N ATOM 0 H ARG A 11 8.953 -2.614 1.202 1.00 32.02 H new ATOM 0 HA ARG A 11 10.771 -2.617 -1.139 1.00 21.41 H new ATOM 0 HB2 ARG A 11 11.030 -4.018 1.523 1.00 20.23 H new ATOM 0 HB3 ARG A 11 12.190 -4.038 0.210 1.00 20.23 H new ATOM 0 HG2 ARG A 11 11.394 -1.645 1.904 1.00 41.25 H new ATOM 0 HG3 ARG A 11 12.935 -2.479 1.914 1.00 41.25 H new ATOM 0 HD2 ARG A 11 11.768 -0.887 -0.402 1.00 60.44 H new ATOM 0 HD3 ARG A 11 13.088 -0.385 0.636 1.00 60.44 H new ATOM 0 HE ARG A 11 14.039 -2.750 -0.385 1.00 53.03 H new ATOM 0 HH11 ARG A 11 12.647 0.164 -1.861 1.00 22.13 H new ATOM 0 HH12 ARG A 11 13.540 -0.038 -3.372 1.00 22.13 H new ATOM 0 HH21 ARG A 11 15.175 -2.987 -2.331 1.00 71.34 H new ATOM 0 HH22 ARG A 11 14.963 -1.813 -3.634 1.00 71.34 H new ATOM 166 N ARG A 12 8.825 -4.910 0.145 1.00 71.34 N ATOM 167 CA ARG A 12 8.029 -6.069 -0.087 1.00 44.41 C ATOM 168 C ARG A 12 6.654 -5.834 0.433 1.00 34.20 C ATOM 169 O ARG A 12 6.452 -5.030 1.334 1.00 22.13 O ATOM 170 CB ARG A 12 8.651 -7.322 0.526 1.00 31.31 C ATOM 171 CG ARG A 12 9.192 -7.143 1.938 1.00 42.03 C ATOM 172 CD ARG A 12 9.735 -8.445 2.503 1.00 61.41 C ATOM 173 NE ARG A 12 10.769 -9.039 1.657 1.00 42.20 N ATOM 174 CZ ARG A 12 11.457 -10.155 1.936 1.00 62.01 C ATOM 175 NH1 ARG A 12 11.190 -10.861 3.031 1.00 72.14 N1+ ATOM 176 NH2 ARG A 12 12.390 -10.569 1.099 1.00 33.43 N ATOM 0 H ARG A 12 8.695 -4.507 1.073 1.00 71.34 H new ATOM 0 HA ARG A 12 7.979 -6.246 -1.161 1.00 44.41 H new ATOM 0 HB2 ARG A 12 7.902 -8.114 0.537 1.00 31.31 H new ATOM 0 HB3 ARG A 12 9.463 -7.660 -0.118 1.00 31.31 H new ATOM 0 HG2 ARG A 12 9.982 -6.392 1.932 1.00 42.03 H new ATOM 0 HG3 ARG A 12 8.400 -6.768 2.586 1.00 42.03 H new ATOM 0 HD2 ARG A 12 10.145 -8.262 3.496 1.00 61.41 H new ATOM 0 HD3 ARG A 12 8.916 -9.155 2.621 1.00 61.41 H new ATOM 0 HE ARG A 12 10.985 -8.564 0.781 1.00 42.20 H new ATOM 0 HH11 ARG A 12 10.455 -10.555 3.669 1.00 72.14 H new ATOM 0 HH12 ARG A 12 11.720 -11.709 3.233 1.00 72.14 H new ATOM 0 HH21 ARG A 12 12.582 -10.041 0.248 1.00 33.43 H new ATOM 0 HH22 ARG A 12 12.918 -11.417 1.303 1.00 33.43 H new ATOM 190 N ASP A 13 5.721 -6.541 -0.121 1.00 62.02 N ATOM 191 CA ASP A 13 4.319 -6.412 0.202 1.00 45.24 C ATOM 192 C ASP A 13 4.076 -6.667 1.668 1.00 70.22 C ATOM 193 O ASP A 13 3.271 -5.998 2.317 1.00 52.31 O ATOM 194 CB ASP A 13 3.541 -7.394 -0.646 1.00 12.40 C ATOM 195 CG ASP A 13 3.505 -7.012 -2.111 1.00 70.42 C ATOM 196 OD1 ASP A 13 4.520 -7.186 -2.817 1.00 41.14 O1- ATOM 197 OD2 ASP A 13 2.479 -6.502 -2.578 1.00 25.13 O ATOM 0 H ASP A 13 5.910 -7.247 -0.832 1.00 62.02 H new ATOM 0 HA ASP A 13 3.988 -5.395 -0.009 1.00 45.24 H new ATOM 0 HB2 ASP A 13 3.985 -8.384 -0.545 1.00 12.40 H new ATOM 0 HB3 ASP A 13 2.521 -7.463 -0.269 1.00 12.40 H new ATOM 202 N SER A 14 4.842 -7.571 2.195 1.00 4.22 N ATOM 203 CA SER A 14 4.757 -7.963 3.573 1.00 1.15 C ATOM 204 C SER A 14 5.178 -6.873 4.566 1.00 1.24 C ATOM 205 O SER A 14 4.880 -6.967 5.758 1.00 5.04 O ATOM 206 CB SER A 14 5.538 -9.225 3.772 1.00 10.54 C ATOM 207 OG SER A 14 6.798 -9.165 3.119 1.00 32.30 O ATOM 0 H SER A 14 5.560 -8.070 1.670 1.00 4.22 H new ATOM 0 HA SER A 14 3.704 -8.137 3.794 1.00 1.15 H new ATOM 0 HB2 SER A 14 5.687 -9.398 4.838 1.00 10.54 H new ATOM 0 HB3 SER A 14 4.968 -10.071 3.389 1.00 10.54 H new ATOM 0 HG SER A 14 6.995 -10.033 2.708 1.00 32.30 H new ATOM 213 N ASP A 15 5.864 -5.853 4.101 1.00 21.25 N ATOM 214 CA ASP A 15 6.216 -4.742 5.012 1.00 72.11 C ATOM 215 C ASP A 15 5.149 -3.665 5.015 1.00 43.40 C ATOM 216 O ASP A 15 5.195 -2.722 5.821 1.00 41.24 O ATOM 217 CB ASP A 15 7.647 -4.137 4.831 1.00 63.20 C ATOM 218 CG ASP A 15 7.932 -3.350 3.551 1.00 54.52 C ATOM 219 OD1 ASP A 15 7.480 -2.202 3.423 1.00 45.30 O1- ATOM 220 OD2 ASP A 15 8.702 -3.850 2.692 1.00 65.12 O ATOM 0 H ASP A 15 6.187 -5.752 3.139 1.00 21.25 H new ATOM 0 HA ASP A 15 6.252 -5.209 5.996 1.00 72.11 H new ATOM 0 HB2 ASP A 15 7.842 -3.480 5.679 1.00 63.20 H new ATOM 0 HB3 ASP A 15 8.366 -4.954 4.889 1.00 63.20 H new ATOM 225 N CYS A 16 4.156 -3.841 4.171 1.00 11.23 N ATOM 226 CA CYS A 16 3.067 -2.917 4.080 1.00 1.44 C ATOM 227 C CYS A 16 1.950 -3.325 5.049 1.00 52.30 C ATOM 228 O CYS A 16 1.649 -4.514 5.173 1.00 60.43 O ATOM 229 CB CYS A 16 2.564 -2.875 2.652 1.00 62.10 C ATOM 230 SG CYS A 16 3.808 -2.300 1.455 1.00 61.11 S ATOM 0 H CYS A 16 4.089 -4.633 3.531 1.00 11.23 H new ATOM 0 HA CYS A 16 3.405 -1.919 4.359 1.00 1.44 H new ATOM 0 HB2 CYS A 16 2.230 -3.872 2.364 1.00 62.10 H new ATOM 0 HB3 CYS A 16 1.694 -2.220 2.602 1.00 62.10 H new ATOM 235 N PRO A 17 1.346 -2.338 5.768 1.00 0.43 N ATOM 236 CA PRO A 17 0.299 -2.574 6.790 1.00 41.41 C ATOM 237 C PRO A 17 -0.815 -3.527 6.350 1.00 4.33 C ATOM 238 O PRO A 17 -1.484 -3.304 5.337 1.00 64.45 O ATOM 239 CB PRO A 17 -0.274 -1.181 7.026 1.00 13.34 C ATOM 240 CG PRO A 17 0.868 -0.272 6.773 1.00 4.00 C ATOM 241 CD PRO A 17 1.653 -0.894 5.650 1.00 53.51 C ATOM 0 HA PRO A 17 0.724 -3.056 7.670 1.00 41.41 H new ATOM 0 HB2 PRO A 17 -1.106 -0.973 6.353 1.00 13.34 H new ATOM 0 HB3 PRO A 17 -0.652 -1.073 8.043 1.00 13.34 H new ATOM 0 HG2 PRO A 17 0.520 0.725 6.501 1.00 4.00 H new ATOM 0 HG3 PRO A 17 1.484 -0.162 7.665 1.00 4.00 H new ATOM 0 HD2 PRO A 17 1.349 -0.498 4.681 1.00 53.51 H new ATOM 0 HD3 PRO A 17 2.721 -0.702 5.753 1.00 53.51 H new ATOM 249 N GLY A 18 -0.978 -4.584 7.112 1.00 14.13 N ATOM 250 CA GLY A 18 -2.009 -5.551 6.877 1.00 24.44 C ATOM 251 C GLY A 18 -1.879 -6.232 5.546 1.00 70.14 C ATOM 252 O GLY A 18 -0.849 -6.857 5.238 1.00 63.11 O ATOM 0 H GLY A 18 -0.390 -4.793 7.919 1.00 14.13 H new ATOM 0 HA2 GLY A 18 -1.983 -6.301 7.667 1.00 24.44 H new ATOM 0 HA3 GLY A 18 -2.980 -5.060 6.935 1.00 24.44 H new ATOM 256 N ALA A 19 -2.882 -6.069 4.739 1.00 14.21 N ATOM 257 CA ALA A 19 -2.938 -6.701 3.459 1.00 21.12 C ATOM 258 C ALA A 19 -2.633 -5.711 2.355 1.00 64.33 C ATOM 259 O ALA A 19 -2.815 -6.024 1.174 1.00 43.20 O ATOM 260 CB ALA A 19 -4.290 -7.358 3.250 1.00 52.51 C ATOM 0 H ALA A 19 -3.692 -5.488 4.954 1.00 14.21 H new ATOM 0 HA ALA A 19 -2.175 -7.479 3.425 1.00 21.12 H new ATOM 0 HB1 ALA A 19 -4.315 -7.835 2.270 1.00 52.51 H new ATOM 0 HB2 ALA A 19 -4.453 -8.109 4.023 1.00 52.51 H new ATOM 0 HB3 ALA A 19 -5.074 -6.603 3.307 1.00 52.51 H new ATOM 266 N CYS A 20 -2.161 -4.521 2.731 1.00 2.22 N ATOM 267 CA CYS A 20 -1.739 -3.544 1.756 1.00 15.05 C ATOM 268 C CYS A 20 -0.566 -4.089 0.988 1.00 31.20 C ATOM 269 O CYS A 20 0.275 -4.812 1.543 1.00 63.34 O ATOM 270 CB CYS A 20 -1.338 -2.254 2.418 1.00 21.23 C ATOM 271 SG CYS A 20 -2.681 -1.336 3.214 1.00 0.42 S ATOM 0 H CYS A 20 -2.066 -4.222 3.702 1.00 2.22 H new ATOM 0 HA CYS A 20 -2.575 -3.343 1.086 1.00 15.05 H new ATOM 0 HB2 CYS A 20 -0.576 -2.472 3.167 1.00 21.23 H new ATOM 0 HB3 CYS A 20 -0.875 -1.611 1.670 1.00 21.23 H new ATOM 276 N ILE A 21 -0.477 -3.737 -0.243 1.00 44.30 N ATOM 277 CA ILE A 21 0.511 -4.307 -1.091 1.00 24.44 C ATOM 278 C ILE A 21 1.549 -3.282 -1.477 1.00 1.23 C ATOM 279 O ILE A 21 1.364 -2.063 -1.259 1.00 24.11 O ATOM 280 CB ILE A 21 -0.116 -4.948 -2.360 1.00 62.51 C ATOM 281 CG1 ILE A 21 -0.814 -3.908 -3.242 1.00 42.21 C ATOM 282 CG2 ILE A 21 -1.098 -6.043 -1.961 1.00 73.43 C ATOM 283 CD1 ILE A 21 -1.379 -4.496 -4.516 1.00 31.33 C ATOM 0 H ILE A 21 -1.082 -3.050 -0.692 1.00 44.30 H new ATOM 0 HA ILE A 21 0.999 -5.101 -0.525 1.00 24.44 H new ATOM 0 HB ILE A 21 0.695 -5.382 -2.945 1.00 62.51 H new ATOM 0 HG12 ILE A 21 -1.620 -3.441 -2.675 1.00 42.21 H new ATOM 0 HG13 ILE A 21 -0.105 -3.120 -3.495 1.00 42.21 H new ATOM 0 HG21 ILE A 21 -1.532 -6.486 -2.857 1.00 73.43 H new ATOM 0 HG22 ILE A 21 -0.574 -6.812 -1.393 1.00 73.43 H new ATOM 0 HG23 ILE A 21 -1.891 -5.615 -1.347 1.00 73.43 H new ATOM 0 HD11 ILE A 21 -1.860 -3.710 -5.097 1.00 31.33 H new ATOM 0 HD12 ILE A 21 -0.573 -4.938 -5.101 1.00 31.33 H new ATOM 0 HD13 ILE A 21 -2.111 -5.264 -4.269 1.00 31.33 H new ATOM 295 N CYS A 22 2.618 -3.760 -2.030 1.00 23.22 N ATOM 296 CA CYS A 22 3.691 -2.923 -2.485 1.00 10.43 C ATOM 297 C CYS A 22 3.436 -2.605 -3.932 1.00 45.22 C ATOM 298 O CYS A 22 3.579 -3.465 -4.799 1.00 54.42 O ATOM 299 CB CYS A 22 5.041 -3.638 -2.316 1.00 15.12 C ATOM 300 SG CYS A 22 6.489 -2.702 -2.920 1.00 21.55 S ATOM 0 H CYS A 22 2.776 -4.756 -2.182 1.00 23.22 H new ATOM 0 HA CYS A 22 3.734 -2.006 -1.898 1.00 10.43 H new ATOM 0 HB2 CYS A 22 5.187 -3.862 -1.259 1.00 15.12 H new ATOM 0 HB3 CYS A 22 4.999 -4.592 -2.842 1.00 15.12 H new ATOM 305 N ARG A 23 3.010 -1.407 -4.191 1.00 63.13 N ATOM 306 CA ARG A 23 2.636 -1.016 -5.507 1.00 55.04 C ATOM 307 C ARG A 23 3.842 -0.680 -6.349 1.00 2.10 C ATOM 308 O ARG A 23 4.941 -0.435 -5.824 1.00 32.24 O ATOM 309 CB ARG A 23 1.685 0.146 -5.431 1.00 31.34 C ATOM 310 CG ARG A 23 0.423 -0.182 -4.670 1.00 21.11 C ATOM 311 CD ARG A 23 -0.464 1.029 -4.518 1.00 70.41 C ATOM 312 NE ARG A 23 0.102 1.986 -3.570 1.00 12.02 N ATOM 313 CZ ARG A 23 0.008 3.310 -3.659 1.00 32.44 C ATOM 314 NH1 ARG A 23 -0.432 3.882 -4.780 1.00 13.11 N1+ ATOM 315 NH2 ARG A 23 0.402 4.059 -2.634 1.00 72.23 N ATOM 0 H ARG A 23 2.913 -0.673 -3.490 1.00 63.13 H new ATOM 0 HA ARG A 23 2.136 -1.854 -5.992 1.00 55.04 H new ATOM 0 HB2 ARG A 23 2.185 0.988 -4.952 1.00 31.34 H new ATOM 0 HB3 ARG A 23 1.424 0.463 -6.441 1.00 31.34 H new ATOM 0 HG2 ARG A 23 -0.122 -0.970 -5.190 1.00 21.11 H new ATOM 0 HG3 ARG A 23 0.682 -0.570 -3.685 1.00 21.11 H new ATOM 0 HD2 ARG A 23 -0.597 1.509 -5.487 1.00 70.41 H new ATOM 0 HD3 ARG A 23 -1.452 0.718 -4.178 1.00 70.41 H new ATOM 0 HE ARG A 23 0.612 1.607 -2.772 1.00 12.02 H new ATOM 0 HH11 ARG A 23 -0.699 3.304 -5.577 1.00 13.11 H new ATOM 0 HH12 ARG A 23 -0.501 4.898 -4.841 1.00 13.11 H new ATOM 0 HH21 ARG A 23 0.771 3.617 -1.792 1.00 72.23 H new ATOM 0 HH22 ARG A 23 0.335 5.075 -2.690 1.00 72.23 H new ATOM 329 N GLY A 24 3.623 -0.606 -7.642 1.00 74.04 N ATOM 330 CA GLY A 24 4.680 -0.378 -8.617 1.00 64.35 C ATOM 331 C GLY A 24 5.285 1.004 -8.546 1.00 12.35 C ATOM 332 O GLY A 24 6.291 1.290 -9.194 1.00 72.20 O ATOM 0 H GLY A 24 2.696 -0.703 -8.057 1.00 74.04 H new ATOM 0 HA2 GLY A 24 5.467 -1.117 -8.466 1.00 64.35 H new ATOM 0 HA3 GLY A 24 4.279 -0.538 -9.618 1.00 64.35 H new ATOM 336 N ASN A 25 4.713 1.845 -7.731 1.00 64.54 N ATOM 337 CA ASN A 25 5.202 3.192 -7.563 1.00 31.51 C ATOM 338 C ASN A 25 6.263 3.201 -6.473 1.00 5.45 C ATOM 339 O ASN A 25 7.023 4.153 -6.337 1.00 72.32 O ATOM 340 CB ASN A 25 4.038 4.151 -7.217 1.00 64.22 C ATOM 341 CG ASN A 25 3.397 3.896 -5.853 1.00 10.25 C ATOM 342 OD1 ASN A 25 3.433 2.785 -5.313 1.00 4.45 O ATOM 343 ND2 ASN A 25 2.775 4.903 -5.313 1.00 40.10 N ATOM 0 H ASN A 25 3.896 1.620 -7.163 1.00 64.54 H new ATOM 0 HA ASN A 25 5.647 3.540 -8.495 1.00 31.51 H new ATOM 0 HB2 ASN A 25 4.407 5.176 -7.246 1.00 64.22 H new ATOM 0 HB3 ASN A 25 3.271 4.066 -7.987 1.00 64.22 H new ATOM 0 HD21 ASN A 25 2.299 4.788 -4.418 1.00 40.10 H new ATOM 0 HD22 ASN A 25 2.764 5.808 -5.784 1.00 40.10 H new ATOM 350 N GLY A 26 6.300 2.128 -5.705 1.00 40.14 N ATOM 351 CA GLY A 26 7.325 1.949 -4.714 1.00 2.23 C ATOM 352 C GLY A 26 6.810 2.250 -3.354 1.00 25.44 C ATOM 353 O GLY A 26 7.568 2.333 -2.388 1.00 24.24 O ATOM 0 H GLY A 26 5.623 1.367 -5.755 1.00 40.14 H new ATOM 0 HA2 GLY A 26 7.694 0.924 -4.748 1.00 2.23 H new ATOM 0 HA3 GLY A 26 8.170 2.599 -4.939 1.00 2.23 H new ATOM 357 N TYR A 27 5.521 2.395 -3.270 1.00 73.05 N ATOM 358 CA TYR A 27 4.875 2.744 -2.071 1.00 53.44 C ATOM 359 C TYR A 27 3.805 1.725 -1.722 1.00 11.31 C ATOM 360 O TYR A 27 3.225 1.064 -2.604 1.00 12.44 O ATOM 361 CB TYR A 27 4.247 4.113 -2.246 1.00 24.25 C ATOM 362 CG TYR A 27 5.235 5.248 -2.472 1.00 1.14 C ATOM 363 CD1 TYR A 27 6.093 5.662 -1.470 1.00 43.51 C ATOM 364 CD2 TYR A 27 5.291 5.914 -3.684 1.00 51.43 C ATOM 365 CE1 TYR A 27 6.978 6.700 -1.673 1.00 63.35 C ATOM 366 CE2 TYR A 27 6.171 6.947 -3.895 1.00 35.03 C ATOM 367 CZ TYR A 27 7.012 7.334 -2.888 1.00 34.23 C ATOM 368 OH TYR A 27 7.887 8.365 -3.095 1.00 15.24 O ATOM 0 H TYR A 27 4.888 2.268 -4.060 1.00 73.05 H new ATOM 0 HA TYR A 27 5.601 2.762 -1.258 1.00 53.44 H new ATOM 0 HB2 TYR A 27 3.560 4.076 -3.091 1.00 24.25 H new ATOM 0 HB3 TYR A 27 3.652 4.339 -1.361 1.00 24.25 H new ATOM 0 HD1 TYR A 27 6.070 5.164 -0.512 1.00 43.51 H new ATOM 0 HD2 TYR A 27 4.628 5.615 -4.482 1.00 51.43 H new ATOM 0 HE1 TYR A 27 7.641 7.012 -0.879 1.00 63.35 H new ATOM 0 HE2 TYR A 27 6.199 7.451 -4.850 1.00 35.03 H new ATOM 0 HH TYR A 27 7.784 8.703 -4.009 1.00 15.24 H new ATOM 378 N CYS A 28 3.552 1.592 -0.453 1.00 24.00 N ATOM 379 CA CYS A 28 2.520 0.721 0.041 1.00 5.43 C ATOM 380 C CYS A 28 1.182 1.341 -0.222 1.00 31.41 C ATOM 381 O CYS A 28 1.049 2.575 -0.273 1.00 41.32 O ATOM 382 CB CYS A 28 2.671 0.491 1.543 1.00 45.32 C ATOM 383 SG CYS A 28 4.179 -0.384 2.026 1.00 14.11 S ATOM 0 H CYS A 28 4.060 2.090 0.278 1.00 24.00 H new ATOM 0 HA CYS A 28 2.605 -0.237 -0.471 1.00 5.43 H new ATOM 0 HB2 CYS A 28 2.650 1.456 2.049 1.00 45.32 H new ATOM 0 HB3 CYS A 28 1.810 -0.074 1.899 1.00 45.32 H new ATOM 388 N GLY A 29 0.220 0.524 -0.463 1.00 70.41 N ATOM 389 CA GLY A 29 -1.104 1.006 -0.621 1.00 33.22 C ATOM 390 C GLY A 29 -2.056 -0.116 -0.653 1.00 72.14 C ATOM 391 O GLY A 29 -1.645 -1.266 -0.876 1.00 63.42 O ATOM 0 H GLY A 29 0.326 -0.486 -0.555 1.00 70.41 H new ATOM 0 HA2 GLY A 29 -1.353 1.680 0.199 1.00 33.22 H new ATOM 0 HA3 GLY A 29 -1.181 1.583 -1.543 1.00 33.22 H new ATOM 395 N GLU A 30 -3.292 0.178 -0.384 1.00 44.13 N ATOM 396 CA GLU A 30 -4.343 -0.787 -0.442 1.00 25.20 C ATOM 397 C GLU A 30 -4.510 -1.300 -1.889 1.00 2.54 C ATOM 398 O GLU A 30 -4.078 -0.639 -2.861 1.00 64.32 O ATOM 399 CB GLU A 30 -5.630 -0.149 0.104 1.00 70.42 C ATOM 400 CG GLU A 30 -6.850 -1.049 0.145 1.00 31.15 C ATOM 401 CD GLU A 30 -6.616 -2.284 0.951 1.00 74.03 C ATOM 402 OE1 GLU A 30 -6.780 -2.253 2.183 1.00 23.42 O ATOM 403 OE2 GLU A 30 -6.294 -3.316 0.354 1.00 63.31 O1- ATOM 0 H GLU A 30 -3.602 1.112 -0.114 1.00 44.13 H new ATOM 0 HA GLU A 30 -4.104 -1.653 0.175 1.00 25.20 H new ATOM 0 HB2 GLU A 30 -5.434 0.211 1.114 1.00 70.42 H new ATOM 0 HB3 GLU A 30 -5.867 0.724 -0.505 1.00 70.42 H new ATOM 0 HG2 GLU A 30 -7.691 -0.498 0.565 1.00 31.15 H new ATOM 0 HG3 GLU A 30 -7.127 -1.328 -0.872 1.00 31.15 H new ATOM 410 N ALA A 31 -5.157 -2.437 -2.026 1.00 50.41 N ATOM 411 CA ALA A 31 -5.364 -3.125 -3.302 1.00 53.21 C ATOM 412 C ALA A 31 -6.465 -2.441 -4.138 1.00 42.43 C ATOM 413 O ALA A 31 -7.297 -3.097 -4.783 1.00 71.01 O ATOM 414 CB ALA A 31 -5.721 -4.577 -3.029 1.00 30.14 C ATOM 0 H ALA A 31 -5.570 -2.931 -1.235 1.00 50.41 H new ATOM 0 HA ALA A 31 -4.443 -3.077 -3.883 1.00 53.21 H new ATOM 0 HB1 ALA A 31 -5.877 -5.097 -3.974 1.00 30.14 H new ATOM 0 HB2 ALA A 31 -4.908 -5.055 -2.482 1.00 30.14 H new ATOM 0 HB3 ALA A 31 -6.634 -4.622 -2.435 1.00 30.14 H new ATOM 420 N ILE A 32 -6.426 -1.138 -4.157 1.00 4.24 N ATOM 421 CA ILE A 32 -7.361 -0.335 -4.882 1.00 4.32 C ATOM 422 C ILE A 32 -6.753 -0.065 -6.236 1.00 32.31 C ATOM 423 O ILE A 32 -5.592 0.341 -6.328 1.00 0.14 O ATOM 424 CB ILE A 32 -7.558 1.034 -4.200 1.00 34.12 C ATOM 425 CG1 ILE A 32 -7.778 0.883 -2.702 1.00 32.22 C ATOM 426 CG2 ILE A 32 -8.723 1.795 -4.833 1.00 24.14 C ATOM 427 CD1 ILE A 32 -7.806 2.192 -1.947 1.00 30.22 C ATOM 0 H ILE A 32 -5.724 -0.595 -3.655 1.00 4.24 H new ATOM 0 HA ILE A 32 -8.317 -0.855 -4.935 1.00 4.32 H new ATOM 0 HB ILE A 32 -6.644 1.608 -4.350 1.00 34.12 H new ATOM 0 HG12 ILE A 32 -8.719 0.359 -2.535 1.00 32.22 H new ATOM 0 HG13 ILE A 32 -6.987 0.256 -2.291 1.00 32.22 H new ATOM 0 HG21 ILE A 32 -8.842 2.757 -4.335 1.00 24.14 H new ATOM 0 HG22 ILE A 32 -8.520 1.957 -5.892 1.00 24.14 H new ATOM 0 HG23 ILE A 32 -9.639 1.214 -4.724 1.00 24.14 H new ATOM 0 HD11 ILE A 32 -7.967 1.997 -0.887 1.00 30.22 H new ATOM 0 HD12 ILE A 32 -6.856 2.710 -2.081 1.00 30.22 H new ATOM 0 HD13 ILE A 32 -8.615 2.815 -2.328 1.00 30.22 H new ATOM 439 N TYR A 33 -7.498 -0.278 -7.256 1.00 74.04 N ATOM 440 CA TYR A 33 -7.033 -0.040 -8.600 1.00 41.33 C ATOM 441 C TYR A 33 -7.548 1.296 -9.108 1.00 73.23 C ATOM 442 O TYR A 33 -7.193 1.760 -10.187 1.00 43.41 O ATOM 443 CB TYR A 33 -7.404 -1.200 -9.526 1.00 24.42 C ATOM 444 CG TYR A 33 -8.851 -1.636 -9.490 1.00 50.24 C ATOM 445 CD1 TYR A 33 -9.814 -0.984 -10.240 1.00 13.13 C ATOM 446 CD2 TYR A 33 -9.250 -2.711 -8.709 1.00 12.52 C ATOM 447 CE1 TYR A 33 -11.126 -1.383 -10.209 1.00 64.32 C ATOM 448 CE2 TYR A 33 -10.563 -3.115 -8.678 1.00 70.21 C ATOM 449 CZ TYR A 33 -11.495 -2.444 -9.431 1.00 24.04 C ATOM 450 OH TYR A 33 -12.801 -2.837 -9.407 1.00 73.24 O ATOM 0 H TYR A 33 -8.456 -0.624 -7.198 1.00 74.04 H new ATOM 0 HA TYR A 33 -5.944 0.013 -8.591 1.00 41.33 H new ATOM 0 HB2 TYR A 33 -7.155 -0.917 -10.549 1.00 24.42 H new ATOM 0 HB3 TYR A 33 -6.780 -2.057 -9.271 1.00 24.42 H new ATOM 0 HD1 TYR A 33 -9.528 -0.147 -10.860 1.00 13.13 H new ATOM 0 HD2 TYR A 33 -8.517 -3.238 -8.116 1.00 12.52 H new ATOM 0 HE1 TYR A 33 -11.865 -0.860 -10.798 1.00 64.32 H new ATOM 0 HE2 TYR A 33 -10.860 -3.954 -8.066 1.00 70.21 H new ATOM 0 HH TYR A 33 -12.900 -3.606 -8.807 1.00 73.24 H new ATOM 460 N ALA A 34 -8.400 1.882 -8.317 1.00 20.13 N ATOM 461 CA ALA A 34 -8.926 3.196 -8.553 1.00 51.53 C ATOM 462 C ALA A 34 -8.127 4.186 -7.690 1.00 55.10 C ATOM 463 O ALA A 34 -6.987 3.883 -7.299 1.00 64.32 O ATOM 464 CB ALA A 34 -10.392 3.205 -8.172 1.00 74.43 C ATOM 0 H ALA A 34 -8.758 1.447 -7.467 1.00 20.13 H new ATOM 0 HA ALA A 34 -8.839 3.481 -9.601 1.00 51.53 H new ATOM 0 HB1 ALA A 34 -10.807 4.198 -8.346 1.00 74.43 H new ATOM 0 HB2 ALA A 34 -10.930 2.476 -8.778 1.00 74.43 H new ATOM 0 HB3 ALA A 34 -10.496 2.948 -7.118 1.00 74.43 H new ATOM 470 N ALA A 35 -8.699 5.346 -7.404 1.00 2.55 N ATOM 471 CA ALA A 35 -8.043 6.338 -6.561 1.00 73.31 C ATOM 472 C ALA A 35 -7.926 5.825 -5.113 1.00 0.34 C ATOM 473 O ALA A 35 -8.886 5.253 -4.580 1.00 52.02 O ATOM 474 CB ALA A 35 -8.812 7.652 -6.597 1.00 75.11 C ATOM 0 H ALA A 35 -9.619 5.625 -7.744 1.00 2.55 H new ATOM 0 HA ALA A 35 -7.038 6.510 -6.947 1.00 73.31 H new ATOM 0 HB1 ALA A 35 -8.311 8.384 -5.963 1.00 75.11 H new ATOM 0 HB2 ALA A 35 -8.849 8.024 -7.621 1.00 75.11 H new ATOM 0 HB3 ALA A 35 -9.826 7.490 -6.233 1.00 75.11 H new ATOM 480 N PRO A 36 -6.740 5.985 -4.478 1.00 53.23 N ATOM 481 CA PRO A 36 -6.503 5.574 -3.084 1.00 14.24 C ATOM 482 C PRO A 36 -7.508 6.188 -2.105 1.00 52.54 C ATOM 483 O PRO A 36 -7.989 7.322 -2.297 1.00 1.33 O ATOM 484 CB PRO A 36 -5.098 6.099 -2.787 1.00 62.51 C ATOM 485 CG PRO A 36 -4.442 6.157 -4.114 1.00 3.43 C ATOM 486 CD PRO A 36 -5.522 6.552 -5.079 1.00 12.14 C ATOM 0 HA PRO A 36 -6.610 4.496 -2.965 1.00 14.24 H new ATOM 0 HB2 PRO A 36 -5.132 7.082 -2.316 1.00 62.51 H new ATOM 0 HB3 PRO A 36 -4.562 5.438 -2.106 1.00 62.51 H new ATOM 0 HG2 PRO A 36 -3.628 6.882 -4.118 1.00 3.43 H new ATOM 0 HG3 PRO A 36 -4.011 5.192 -4.381 1.00 3.43 H new ATOM 0 HD2 PRO A 36 -5.592 7.635 -5.183 1.00 12.14 H new ATOM 0 HD3 PRO A 36 -5.339 6.147 -6.074 1.00 12.14 H new ATOM 494 N PHE A 37 -7.814 5.453 -1.067 1.00 65.10 N ATOM 495 CA PHE A 37 -8.790 5.877 -0.079 1.00 71.21 C ATOM 496 C PHE A 37 -8.074 6.216 1.229 1.00 5.31 C ATOM 497 O PHE A 37 -8.674 6.739 2.178 1.00 20.53 O ATOM 498 CB PHE A 37 -9.841 4.759 0.134 1.00 60.25 C ATOM 499 CG PHE A 37 -11.026 5.151 0.987 1.00 41.15 C ATOM 500 CD1 PHE A 37 -12.057 5.898 0.448 1.00 10.42 C ATOM 501 CD2 PHE A 37 -11.102 4.780 2.322 1.00 54.33 C ATOM 502 CE1 PHE A 37 -13.139 6.267 1.220 1.00 43.21 C ATOM 503 CE2 PHE A 37 -12.183 5.149 3.099 1.00 22.00 C ATOM 504 CZ PHE A 37 -13.202 5.894 2.544 1.00 15.13 C ATOM 0 H PHE A 37 -7.397 4.542 -0.877 1.00 65.10 H new ATOM 0 HA PHE A 37 -9.310 6.768 -0.431 1.00 71.21 H new ATOM 0 HB2 PHE A 37 -10.206 4.433 -0.840 1.00 60.25 H new ATOM 0 HB3 PHE A 37 -9.349 3.902 0.593 1.00 60.25 H new ATOM 0 HD1 PHE A 37 -12.015 6.196 -0.589 1.00 10.42 H new ATOM 0 HD2 PHE A 37 -10.306 4.195 2.759 1.00 54.33 H new ATOM 0 HE1 PHE A 37 -13.938 6.849 0.785 1.00 43.21 H new ATOM 0 HE2 PHE A 37 -12.230 4.855 4.137 1.00 22.00 H new ATOM 0 HZ PHE A 37 -14.049 6.185 3.147 1.00 15.13 H new ATOM 514 N ALA A 38 -6.786 5.913 1.251 1.00 53.22 N ATOM 515 CA ALA A 38 -5.914 6.122 2.377 1.00 64.23 C ATOM 516 C ALA A 38 -6.227 5.164 3.494 1.00 65.54 C ATOM 517 O ALA A 38 -6.834 5.518 4.510 1.00 0.22 O ATOM 518 CB ALA A 38 -5.825 7.580 2.842 1.00 35.33 C ATOM 0 H ALA A 38 -6.309 5.499 0.450 1.00 53.22 H new ATOM 0 HA ALA A 38 -4.907 5.897 2.026 1.00 64.23 H new ATOM 0 HB1 ALA A 38 -5.148 7.650 3.694 1.00 35.33 H new ATOM 0 HB2 ALA A 38 -5.449 8.199 2.028 1.00 35.33 H new ATOM 0 HB3 ALA A 38 -6.815 7.929 3.136 1.00 35.33 H new ATOM 524 N ARG A 39 -5.900 3.926 3.260 1.00 23.41 N ATOM 525 CA ARG A 39 -6.023 2.907 4.255 1.00 54.40 C ATOM 526 C ARG A 39 -4.749 2.885 5.000 1.00 41.25 C ATOM 527 O ARG A 39 -4.689 3.068 6.204 1.00 72.31 O ATOM 528 CB ARG A 39 -6.270 1.538 3.622 1.00 55.21 C ATOM 529 CG ARG A 39 -7.527 1.422 2.784 1.00 13.24 C ATOM 530 CD ARG A 39 -8.797 1.586 3.598 1.00 71.35 C ATOM 531 NE ARG A 39 -9.972 1.377 2.749 1.00 72.32 N ATOM 532 CZ ARG A 39 -11.226 1.167 3.165 1.00 22.40 C ATOM 533 NH1 ARG A 39 -11.535 1.223 4.458 1.00 52.31 N1+ ATOM 534 NH2 ARG A 39 -12.169 0.915 2.276 1.00 71.24 N ATOM 0 H ARG A 39 -5.538 3.595 2.366 1.00 23.41 H new ATOM 0 HA ARG A 39 -6.871 3.120 4.907 1.00 54.40 H new ATOM 0 HB2 ARG A 39 -5.413 1.287 2.997 1.00 55.21 H new ATOM 0 HB3 ARG A 39 -6.314 0.793 4.416 1.00 55.21 H new ATOM 0 HG2 ARG A 39 -7.505 2.177 1.999 1.00 13.24 H new ATOM 0 HG3 ARG A 39 -7.540 0.450 2.291 1.00 13.24 H new ATOM 0 HD2 ARG A 39 -8.804 0.873 4.423 1.00 71.35 H new ATOM 0 HD3 ARG A 39 -8.830 2.583 4.038 1.00 71.35 H new ATOM 0 HE ARG A 39 -9.819 1.393 1.741 1.00 72.32 H new ATOM 0 HH11 ARG A 39 -10.811 1.428 5.147 1.00 52.31 H new ATOM 0 HH12 ARG A 39 -12.496 1.061 4.760 1.00 52.31 H new ATOM 0 HH21 ARG A 39 -11.938 0.882 1.283 1.00 71.24 H new ATOM 0 HH22 ARG A 39 -13.128 0.753 2.582 1.00 71.24 H new