USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -148:sc= -0.395 (180deg=-1.89!) USER MOD Single : A 9 LYS NZ :NH3+ 163:sc= -0.0575 (180deg=-0.383) USER MOD Single : A 11 THR OG1 : rot -107:sc= 1.28 USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0526) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.0151 X(o=-0.015,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.235 -5.514 -4.335 1.00 74.42 N ATOM 2 CA CYS A 1 -3.797 -4.988 -3.096 1.00 22.51 C ATOM 3 C CYS A 1 -3.561 -3.486 -2.987 1.00 10.40 C ATOM 4 O CYS A 1 -4.485 -2.688 -3.149 1.00 60.24 O ATOM 5 CB CYS A 1 -3.183 -5.702 -1.890 1.00 41.05 C ATOM 6 SG CYS A 1 -4.335 -6.775 -1.002 1.00 74.43 S ATOM 0 H1 CYS A 1 -3.408 -6.538 -4.387 1.00 74.42 H new ATOM 0 H2 CYS A 1 -3.685 -5.045 -5.147 1.00 74.42 H new ATOM 0 H3 CYS A 1 -2.211 -5.334 -4.355 1.00 74.42 H new ATOM 0 HA CYS A 1 -4.872 -5.169 -3.108 1.00 22.51 H new ATOM 0 HB2 CYS A 1 -2.335 -6.298 -2.227 1.00 41.05 H new ATOM 0 HB3 CYS A 1 -2.793 -4.955 -1.199 1.00 41.05 H new ATOM 0 HG CYS A 1 -3.723 -7.335 -0.001 1.00 74.43 H new ATOM 12 N PHE A 2 -2.318 -3.105 -2.709 1.00 73.54 N ATOM 13 CA PHE A 2 -1.961 -1.698 -2.576 1.00 11.12 C ATOM 14 C PHE A 2 -1.613 -1.094 -3.933 1.00 50.12 C ATOM 15 O PHE A 2 -1.087 0.017 -4.015 1.00 31.11 O ATOM 16 CB PHE A 2 -0.780 -1.538 -1.616 1.00 72.40 C ATOM 17 CG PHE A 2 -0.813 -0.257 -0.834 1.00 4.34 C ATOM 18 CD1 PHE A 2 -1.681 -0.104 0.235 1.00 52.51 C ATOM 19 CD2 PHE A 2 0.025 0.795 -1.167 1.00 44.21 C ATOM 20 CE1 PHE A 2 -1.713 1.074 0.957 1.00 13.52 C ATOM 21 CE2 PHE A 2 -0.002 1.975 -0.448 1.00 41.32 C ATOM 22 CZ PHE A 2 -0.873 2.116 0.614 1.00 31.44 C ATOM 0 H PHE A 2 -1.541 -3.752 -2.572 1.00 73.54 H new ATOM 0 HA PHE A 2 -2.823 -1.167 -2.172 1.00 11.12 H new ATOM 0 HB2 PHE A 2 -0.770 -2.378 -0.922 1.00 72.40 H new ATOM 0 HB3 PHE A 2 0.149 -1.583 -2.185 1.00 72.40 H new ATOM 0 HD1 PHE A 2 -2.340 -0.915 0.507 1.00 52.51 H new ATOM 0 HD2 PHE A 2 0.707 0.692 -1.998 1.00 44.21 H new ATOM 0 HE1 PHE A 2 -2.394 1.180 1.789 1.00 13.52 H new ATOM 0 HE2 PHE A 2 0.658 2.787 -0.717 1.00 41.32 H new ATOM 0 HZ PHE A 2 -0.898 3.038 1.175 1.00 31.44 H new ATOM 32 N LEU A 3 -1.909 -1.833 -4.996 1.00 73.33 N ATOM 33 CA LEU A 3 -1.628 -1.372 -6.351 1.00 61.24 C ATOM 34 C LEU A 3 -2.903 -1.327 -7.187 1.00 51.11 C ATOM 35 O LEU A 3 -3.114 -2.140 -8.087 1.00 42.13 O ATOM 36 CB LEU A 3 -0.599 -2.287 -7.019 1.00 52.40 C ATOM 37 CG LEU A 3 0.246 -1.652 -8.124 1.00 2.23 C ATOM 38 CD1 LEU A 3 1.278 -0.706 -7.529 1.00 51.34 C ATOM 39 CD2 LEU A 3 0.925 -2.727 -8.960 1.00 50.31 C ATOM 0 H LEU A 3 -2.344 -2.754 -4.946 1.00 73.33 H new ATOM 0 HA LEU A 3 -1.221 -0.363 -6.288 1.00 61.24 H new ATOM 0 HB2 LEU A 3 0.072 -2.668 -6.250 1.00 52.40 H new ATOM 0 HB3 LEU A 3 -1.124 -3.145 -7.438 1.00 52.40 H new ATOM 0 HG LEU A 3 -0.413 -1.076 -8.774 1.00 2.23 H new ATOM 0 HD11 LEU A 3 1.870 -0.263 -8.330 1.00 51.34 H new ATOM 0 HD12 LEU A 3 0.771 0.083 -6.974 1.00 51.34 H new ATOM 0 HD13 LEU A 3 1.933 -1.259 -6.856 1.00 51.34 H new ATOM 0 HD21 LEU A 3 1.522 -2.257 -9.742 1.00 50.31 H new ATOM 0 HD22 LEU A 3 1.572 -3.330 -8.322 1.00 50.31 H new ATOM 0 HD23 LEU A 3 0.168 -3.365 -9.416 1.00 50.31 H new ATOM 51 N PRO A 4 -3.774 -0.353 -6.885 1.00 54.23 N ATOM 52 CA PRO A 4 -5.043 -0.176 -7.599 1.00 24.11 C ATOM 53 C PRO A 4 -4.840 0.314 -9.029 1.00 20.24 C ATOM 54 O PRO A 4 -3.819 0.923 -9.349 1.00 11.15 O ATOM 55 CB PRO A 4 -5.772 0.883 -6.769 1.00 0.31 C ATOM 56 CG PRO A 4 -4.687 1.644 -6.087 1.00 71.35 C ATOM 57 CD PRO A 4 -3.588 0.651 -5.825 1.00 13.55 C ATOM 0 HA PRO A 4 -5.591 -1.113 -7.695 1.00 24.11 H new ATOM 0 HB2 PRO A 4 -6.376 1.535 -7.401 1.00 0.31 H new ATOM 0 HB3 PRO A 4 -6.448 0.424 -6.047 1.00 0.31 H new ATOM 0 HG2 PRO A 4 -4.332 2.463 -6.712 1.00 71.35 H new ATOM 0 HG3 PRO A 4 -5.045 2.085 -5.157 1.00 71.35 H new ATOM 0 HD2 PRO A 4 -2.604 1.117 -5.881 1.00 13.55 H new ATOM 0 HD3 PRO A 4 -3.675 0.208 -4.833 1.00 13.55 H new ATOM 65 N LYS A 5 -5.819 0.044 -9.886 1.00 2.33 N ATOM 66 CA LYS A 5 -5.750 0.459 -11.282 1.00 23.11 C ATOM 67 C LYS A 5 -6.889 1.414 -11.623 1.00 73.41 C ATOM 68 O LYS A 5 -7.411 1.401 -12.739 1.00 24.30 O ATOM 69 CB LYS A 5 -5.802 -0.763 -12.201 1.00 65.34 C ATOM 70 CG LYS A 5 -6.469 -1.972 -11.569 1.00 71.31 C ATOM 71 CD LYS A 5 -7.069 -2.891 -12.620 1.00 73.11 C ATOM 72 CE LYS A 5 -5.992 -3.533 -13.480 1.00 44.13 C ATOM 73 NZ LYS A 5 -6.372 -3.558 -14.920 1.00 15.53 N ATOM 0 H LYS A 5 -6.670 -0.461 -9.638 1.00 2.33 H new ATOM 0 HA LYS A 5 -4.805 0.981 -11.434 1.00 23.11 H new ATOM 0 HB2 LYS A 5 -6.337 -0.499 -13.113 1.00 65.34 H new ATOM 0 HB3 LYS A 5 -4.787 -1.030 -12.494 1.00 65.34 H new ATOM 0 HG2 LYS A 5 -5.739 -2.523 -10.977 1.00 71.31 H new ATOM 0 HG3 LYS A 5 -7.250 -1.641 -10.885 1.00 71.31 H new ATOM 0 HD2 LYS A 5 -7.657 -3.668 -12.132 1.00 73.11 H new ATOM 0 HD3 LYS A 5 -7.752 -2.324 -13.253 1.00 73.11 H new ATOM 0 HE2 LYS A 5 -5.058 -2.985 -13.361 1.00 44.13 H new ATOM 0 HE3 LYS A 5 -5.811 -4.551 -13.135 1.00 44.13 H new ATOM 0 HZ1 LYS A 5 -5.964 -4.401 -15.372 1.00 15.53 H new ATOM 0 HZ2 LYS A 5 -7.408 -3.587 -15.005 1.00 15.53 H new ATOM 0 HZ3 LYS A 5 -6.010 -2.704 -15.390 1.00 15.53 H new ATOM 87 N LEU A 6 -7.271 2.241 -10.657 1.00 4.53 N ATOM 88 CA LEU A 6 -8.348 3.205 -10.855 1.00 60.24 C ATOM 89 C LEU A 6 -8.228 3.883 -12.216 1.00 41.13 C ATOM 90 O LEU A 6 -9.230 4.142 -12.883 1.00 62.44 O ATOM 91 CB LEU A 6 -8.329 4.257 -9.745 1.00 33.20 C ATOM 92 CG LEU A 6 -8.212 3.723 -8.317 1.00 12.32 C ATOM 93 CD1 LEU A 6 -6.957 4.261 -7.647 1.00 61.24 C ATOM 94 CD2 LEU A 6 -9.448 4.089 -7.508 1.00 33.40 C ATOM 0 H LEU A 6 -6.851 2.264 -9.728 1.00 4.53 H new ATOM 0 HA LEU A 6 -9.295 2.666 -10.820 1.00 60.24 H new ATOM 0 HB2 LEU A 6 -7.495 4.934 -9.928 1.00 33.20 H new ATOM 0 HB3 LEU A 6 -9.242 4.849 -9.817 1.00 33.20 H new ATOM 0 HG LEU A 6 -8.139 2.636 -8.361 1.00 12.32 H new ATOM 0 HD11 LEU A 6 -6.891 3.870 -6.632 1.00 61.24 H new ATOM 0 HD12 LEU A 6 -6.080 3.949 -8.214 1.00 61.24 H new ATOM 0 HD13 LEU A 6 -7.000 5.350 -7.615 1.00 61.24 H new ATOM 0 HD21 LEU A 6 -9.347 3.701 -6.494 1.00 33.40 H new ATOM 0 HD22 LEU A 6 -9.552 5.173 -7.473 1.00 33.40 H new ATOM 0 HD23 LEU A 6 -10.331 3.655 -7.977 1.00 33.40 H new ATOM 106 N PHE A 7 -6.995 4.167 -12.623 1.00 51.22 N ATOM 107 CA PHE A 7 -6.743 4.814 -13.906 1.00 15.44 C ATOM 108 C PHE A 7 -5.814 3.967 -14.769 1.00 62.02 C ATOM 109 O PHE A 7 -5.596 4.266 -15.943 1.00 24.11 O ATOM 110 CB PHE A 7 -6.134 6.201 -13.690 1.00 55.41 C ATOM 111 CG PHE A 7 -6.607 7.225 -14.683 1.00 34.42 C ATOM 112 CD1 PHE A 7 -5.766 7.674 -15.688 1.00 15.52 C ATOM 113 CD2 PHE A 7 -7.893 7.737 -14.611 1.00 22.25 C ATOM 114 CE1 PHE A 7 -6.199 8.616 -16.603 1.00 64.33 C ATOM 115 CE2 PHE A 7 -8.331 8.678 -15.523 1.00 64.33 C ATOM 116 CZ PHE A 7 -7.482 9.119 -16.520 1.00 71.41 C ATOM 0 H PHE A 7 -6.155 3.959 -12.083 1.00 51.22 H new ATOM 0 HA PHE A 7 -7.696 4.920 -14.425 1.00 15.44 H new ATOM 0 HB2 PHE A 7 -6.377 6.543 -12.684 1.00 55.41 H new ATOM 0 HB3 PHE A 7 -5.048 6.125 -13.748 1.00 55.41 H new ATOM 0 HD1 PHE A 7 -4.761 7.284 -15.758 1.00 15.52 H new ATOM 0 HD2 PHE A 7 -8.560 7.397 -13.833 1.00 22.25 H new ATOM 0 HE1 PHE A 7 -5.534 8.958 -17.382 1.00 64.33 H new ATOM 0 HE2 PHE A 7 -9.336 9.068 -15.457 1.00 64.33 H new ATOM 0 HZ PHE A 7 -7.821 9.856 -17.233 1.00 71.41 H new ATOM 126 N ALA A 8 -5.269 2.909 -14.179 1.00 25.43 N ATOM 127 CA ALA A 8 -4.364 2.017 -14.893 1.00 63.23 C ATOM 128 C ALA A 8 -5.120 1.165 -15.907 1.00 62.30 C ATOM 129 O ALA A 8 -4.570 0.771 -16.936 1.00 51.21 O ATOM 130 CB ALA A 8 -3.612 1.130 -13.912 1.00 33.15 C ATOM 0 H ALA A 8 -5.438 2.648 -13.208 1.00 25.43 H new ATOM 0 HA ALA A 8 -3.644 2.630 -15.436 1.00 63.23 H new ATOM 0 HB1 ALA A 8 -2.940 0.469 -14.460 1.00 33.15 H new ATOM 0 HB2 ALA A 8 -3.033 1.752 -13.230 1.00 33.15 H new ATOM 0 HB3 ALA A 8 -4.324 0.532 -13.343 1.00 33.15 H new ATOM 136 N LYS A 9 -6.384 0.882 -15.610 1.00 4.02 N ATOM 137 CA LYS A 9 -7.217 0.077 -16.495 1.00 64.30 C ATOM 138 C LYS A 9 -7.918 0.953 -17.528 1.00 62.33 C ATOM 139 O LYS A 9 -8.123 0.539 -18.670 1.00 31.23 O ATOM 140 CB LYS A 9 -8.254 -0.703 -15.684 1.00 3.04 C ATOM 141 CG LYS A 9 -9.091 0.172 -14.767 1.00 33.43 C ATOM 142 CD LYS A 9 -10.577 -0.093 -14.947 1.00 64.31 C ATOM 143 CE LYS A 9 -11.032 0.226 -16.363 1.00 23.11 C ATOM 144 NZ LYS A 9 -12.384 0.850 -16.383 1.00 45.34 N ATOM 0 H LYS A 9 -6.854 1.199 -14.762 1.00 4.02 H new ATOM 0 HA LYS A 9 -6.571 -0.627 -17.020 1.00 64.30 H new ATOM 0 HB2 LYS A 9 -8.915 -1.234 -16.369 1.00 3.04 H new ATOM 0 HB3 LYS A 9 -7.743 -1.457 -15.086 1.00 3.04 H new ATOM 0 HG2 LYS A 9 -8.810 -0.013 -13.730 1.00 33.43 H new ATOM 0 HG3 LYS A 9 -8.880 1.222 -14.972 1.00 33.43 H new ATOM 0 HD2 LYS A 9 -10.791 -1.138 -14.721 1.00 64.31 H new ATOM 0 HD3 LYS A 9 -11.144 0.509 -14.237 1.00 64.31 H new ATOM 0 HE2 LYS A 9 -10.314 0.899 -16.832 1.00 23.11 H new ATOM 0 HE3 LYS A 9 -11.045 -0.689 -16.955 1.00 23.11 H new ATOM 0 HZ1 LYS A 9 -12.541 1.310 -17.303 1.00 45.34 H new ATOM 0 HZ2 LYS A 9 -13.107 0.117 -16.235 1.00 45.34 H new ATOM 0 HZ3 LYS A 9 -12.450 1.560 -15.626 1.00 45.34 H new ATOM 158 N ILE A 10 -8.281 2.164 -17.121 1.00 54.11 N ATOM 159 CA ILE A 10 -8.957 3.098 -18.013 1.00 1.50 C ATOM 160 C ILE A 10 -8.001 3.637 -19.072 1.00 24.23 C ATOM 161 O ILE A 10 -8.417 4.012 -20.168 1.00 72.23 O ATOM 162 CB ILE A 10 -9.562 4.282 -17.235 1.00 33.31 C ATOM 163 CG1 ILE A 10 -8.489 5.334 -16.947 1.00 73.24 C ATOM 164 CG2 ILE A 10 -10.196 3.795 -15.940 1.00 4.41 C ATOM 165 CD1 ILE A 10 -8.394 6.406 -18.011 1.00 23.44 C ATOM 0 H ILE A 10 -8.119 2.522 -16.180 1.00 54.11 H new ATOM 0 HA ILE A 10 -9.760 2.544 -18.499 1.00 1.50 H new ATOM 0 HB ILE A 10 -10.338 4.741 -17.847 1.00 33.31 H new ATOM 0 HG12 ILE A 10 -8.701 5.804 -15.987 1.00 73.24 H new ATOM 0 HG13 ILE A 10 -7.522 4.839 -16.853 1.00 73.24 H new ATOM 0 HG21 ILE A 10 -10.619 4.643 -15.401 1.00 4.41 H new ATOM 0 HG22 ILE A 10 -10.986 3.079 -16.168 1.00 4.41 H new ATOM 0 HG23 ILE A 10 -9.438 3.314 -15.322 1.00 4.41 H new ATOM 0 HD11 ILE A 10 -7.613 7.118 -17.742 1.00 23.44 H new ATOM 0 HD12 ILE A 10 -8.152 5.947 -18.969 1.00 23.44 H new ATOM 0 HD13 ILE A 10 -9.348 6.927 -18.089 1.00 23.44 H new ATOM 177 N THR A 11 -6.714 3.671 -18.737 1.00 53.02 N ATOM 178 CA THR A 11 -5.698 4.163 -19.659 1.00 22.53 C ATOM 179 C THR A 11 -5.241 3.063 -20.611 1.00 12.21 C ATOM 180 O THR A 11 -4.741 2.023 -20.181 1.00 42.55 O ATOM 181 CB THR A 11 -4.473 4.713 -18.903 1.00 74.30 C ATOM 182 OG1 THR A 11 -4.039 3.767 -17.920 1.00 24.40 O ATOM 183 CG2 THR A 11 -4.803 6.036 -18.229 1.00 50.25 C ATOM 0 H THR A 11 -6.352 3.364 -17.834 1.00 53.02 H new ATOM 0 HA THR A 11 -6.155 4.970 -20.232 1.00 22.53 H new ATOM 0 HB THR A 11 -3.673 4.880 -19.624 1.00 74.30 H new ATOM 0 HG1 THR A 11 -4.273 4.094 -17.026 1.00 24.40 H new ATOM 0 HG21 THR A 11 -3.923 6.405 -17.702 1.00 50.25 H new ATOM 0 HG22 THR A 11 -5.106 6.763 -18.983 1.00 50.25 H new ATOM 0 HG23 THR A 11 -5.617 5.890 -17.519 1.00 50.25 H new ATOM 191 N LYS A 12 -5.416 3.299 -21.907 1.00 2.32 N ATOM 192 CA LYS A 12 -5.020 2.330 -22.922 1.00 1.13 C ATOM 193 C LYS A 12 -3.998 2.933 -23.880 1.00 62.22 C ATOM 194 O LYS A 12 -3.781 2.418 -24.977 1.00 64.41 O ATOM 195 CB LYS A 12 -6.245 1.849 -23.702 1.00 71.03 C ATOM 196 CG LYS A 12 -7.138 2.977 -24.188 1.00 52.34 C ATOM 197 CD LYS A 12 -8.178 3.354 -23.146 1.00 61.03 C ATOM 198 CE LYS A 12 -9.414 3.965 -23.788 1.00 0.51 C ATOM 199 NZ LYS A 12 -9.084 5.186 -24.575 1.00 71.44 N ATOM 0 H LYS A 12 -5.830 4.154 -22.279 1.00 2.32 H new ATOM 0 HA LYS A 12 -4.561 1.479 -22.418 1.00 1.13 H new ATOM 0 HB2 LYS A 12 -5.913 1.265 -24.560 1.00 71.03 H new ATOM 0 HB3 LYS A 12 -6.829 1.181 -23.069 1.00 71.03 H new ATOM 0 HG2 LYS A 12 -6.528 3.848 -24.426 1.00 52.34 H new ATOM 0 HG3 LYS A 12 -7.637 2.676 -25.109 1.00 52.34 H new ATOM 0 HD2 LYS A 12 -8.462 2.469 -22.577 1.00 61.03 H new ATOM 0 HD3 LYS A 12 -7.746 4.062 -22.439 1.00 61.03 H new ATOM 0 HE2 LYS A 12 -9.886 3.230 -24.439 1.00 0.51 H new ATOM 0 HE3 LYS A 12 -10.139 4.217 -23.014 1.00 0.51 H new ATOM 0 HZ1 LYS A 12 -9.961 5.620 -24.926 1.00 71.44 H new ATOM 0 HZ2 LYS A 12 -8.580 5.864 -23.969 1.00 71.44 H new ATOM 0 HZ3 LYS A 12 -8.480 4.927 -25.381 1.00 71.44 H new ATOM 213 N LYS A 13 -3.371 4.026 -23.459 1.00 13.21 N ATOM 214 CA LYS A 13 -2.370 4.698 -24.278 1.00 44.20 C ATOM 215 C LYS A 13 -1.017 4.722 -23.573 1.00 71.11 C ATOM 216 O LYS A 13 -0.124 3.940 -23.897 1.00 53.11 O ATOM 217 CB LYS A 13 -2.816 6.127 -24.596 1.00 40.01 C ATOM 218 CG LYS A 13 -3.802 6.695 -23.590 1.00 21.54 C ATOM 219 CD LYS A 13 -3.774 8.214 -23.578 1.00 34.33 C ATOM 220 CE LYS A 13 -4.673 8.796 -24.658 1.00 64.13 C ATOM 221 NZ LYS A 13 -3.907 9.148 -25.886 1.00 4.32 N ATOM 0 H LYS A 13 -3.539 4.466 -22.554 1.00 13.21 H new ATOM 0 HA LYS A 13 -2.266 4.141 -25.209 1.00 44.20 H new ATOM 0 HB2 LYS A 13 -1.938 6.772 -24.636 1.00 40.01 H new ATOM 0 HB3 LYS A 13 -3.270 6.145 -25.587 1.00 40.01 H new ATOM 0 HG2 LYS A 13 -4.808 6.351 -23.831 1.00 21.54 H new ATOM 0 HG3 LYS A 13 -3.566 6.318 -22.595 1.00 21.54 H new ATOM 0 HD2 LYS A 13 -4.094 8.577 -22.602 1.00 34.33 H new ATOM 0 HD3 LYS A 13 -2.752 8.561 -23.728 1.00 34.33 H new ATOM 0 HE2 LYS A 13 -5.452 8.076 -24.909 1.00 64.13 H new ATOM 0 HE3 LYS A 13 -5.173 9.685 -24.274 1.00 64.13 H new ATOM 0 HZ1 LYS A 13 -4.555 9.541 -26.598 1.00 4.32 H new ATOM 0 HZ2 LYS A 13 -3.180 9.854 -25.651 1.00 4.32 H new ATOM 0 HZ3 LYS A 13 -3.450 8.295 -26.267 1.00 4.32 H new ATOM 235 N ASN A 14 -0.874 5.623 -22.607 1.00 13.22 N ATOM 236 CA ASN A 14 0.369 5.748 -21.855 1.00 65.44 C ATOM 237 C ASN A 14 0.817 4.392 -21.315 1.00 54.54 C ATOM 238 O ASN A 14 2.009 4.149 -21.133 1.00 31.42 O ATOM 239 CB ASN A 14 0.196 6.737 -20.701 1.00 73.13 C ATOM 240 CG ASN A 14 1.027 7.992 -20.885 1.00 65.51 C ATOM 241 OD1 ASN A 14 1.867 8.322 -20.047 1.00 72.50 O ATOM 242 ND2 ASN A 14 0.797 8.698 -21.986 1.00 22.13 N ATOM 0 H ASN A 14 -1.604 6.278 -22.326 1.00 13.22 H new ATOM 0 HA ASN A 14 1.137 6.122 -22.532 1.00 65.44 H new ATOM 0 HB2 ASN A 14 -0.856 7.010 -20.615 1.00 73.13 H new ATOM 0 HB3 ASN A 14 0.477 6.253 -19.766 1.00 73.13 H new ATOM 0 HD21 ASN A 14 1.326 9.551 -22.164 1.00 22.13 H new ATOM 0 HD22 ASN A 14 0.091 8.387 -22.653 1.00 22.13 H new ATOM 249 N MET A 15 -0.149 3.515 -21.063 1.00 23.34 N ATOM 250 CA MET A 15 0.146 2.183 -20.545 1.00 52.43 C ATOM 251 C MET A 15 1.041 1.411 -21.509 1.00 40.43 C ATOM 252 O MET A 15 2.092 0.902 -21.122 1.00 31.42 O ATOM 253 CB MET A 15 -1.151 1.408 -20.304 1.00 0.54 C ATOM 254 CG MET A 15 -0.954 0.125 -19.513 1.00 43.11 C ATOM 255 SD MET A 15 -1.674 0.208 -17.862 1.00 52.44 S ATOM 256 CE MET A 15 -0.229 0.608 -16.882 1.00 74.11 C ATOM 0 H MET A 15 -1.141 3.702 -21.209 1.00 23.34 H new ATOM 0 HA MET A 15 0.674 2.297 -19.598 1.00 52.43 H new ATOM 0 HB2 MET A 15 -1.854 2.049 -19.772 1.00 0.54 H new ATOM 0 HB3 MET A 15 -1.604 1.167 -21.265 1.00 0.54 H new ATOM 0 HG2 MET A 15 -1.401 -0.706 -20.059 1.00 43.11 H new ATOM 0 HG3 MET A 15 0.112 -0.086 -19.430 1.00 43.11 H new ATOM 0 HE1 MET A 15 -0.513 0.693 -15.833 1.00 74.11 H new ATOM 0 HE2 MET A 15 0.516 -0.180 -16.993 1.00 74.11 H new ATOM 0 HE3 MET A 15 0.191 1.555 -17.222 1.00 74.11 H new ATOM 266 N ALA A 16 0.617 1.329 -22.766 1.00 43.23 N ATOM 267 CA ALA A 16 1.382 0.621 -23.785 1.00 72.23 C ATOM 268 C ALA A 16 2.590 1.437 -24.232 1.00 10.23 C ATOM 269 O ALA A 16 3.361 1.006 -25.090 1.00 32.33 O ATOM 270 CB ALA A 16 0.495 0.292 -24.977 1.00 51.11 C ATOM 0 H ALA A 16 -0.252 1.744 -23.103 1.00 43.23 H new ATOM 0 HA ALA A 16 1.747 -0.309 -23.349 1.00 72.23 H new ATOM 0 HB1 ALA A 16 1.079 -0.237 -25.730 1.00 51.11 H new ATOM 0 HB2 ALA A 16 -0.333 -0.338 -24.652 1.00 51.11 H new ATOM 0 HB3 ALA A 16 0.102 1.215 -25.404 1.00 51.11 H new ATOM 276 N HIS A 17 2.749 2.619 -23.645 1.00 2.31 N ATOM 277 CA HIS A 17 3.864 3.497 -23.983 1.00 24.51 C ATOM 278 C HIS A 17 4.927 3.471 -22.888 1.00 71.23 C ATOM 279 O HIS A 17 6.070 3.871 -23.111 1.00 23.55 O ATOM 280 CB HIS A 17 3.369 4.927 -24.195 1.00 41.35 C ATOM 281 CG HIS A 17 3.511 5.407 -25.607 1.00 65.12 C ATOM 282 ND1 HIS A 17 2.608 5.097 -26.602 1.00 3.10 N ATOM 283 CD2 HIS A 17 4.458 6.180 -26.188 1.00 45.03 C ATOM 284 CE1 HIS A 17 2.994 5.657 -27.734 1.00 45.43 C ATOM 285 NE2 HIS A 17 4.114 6.321 -27.510 1.00 65.32 N ATOM 0 H HIS A 17 2.120 2.991 -22.933 1.00 2.31 H new ATOM 0 HA HIS A 17 4.312 3.135 -24.909 1.00 24.51 H new ATOM 0 HB2 HIS A 17 2.320 4.987 -23.903 1.00 41.35 H new ATOM 0 HB3 HIS A 17 3.922 5.596 -23.535 1.00 41.35 H new ATOM 0 HD2 HIS A 17 5.323 6.607 -25.702 1.00 45.03 H new ATOM 0 HE1 HIS A 17 2.481 5.584 -28.682 1.00 45.43 H new ATOM 0 HE2 HIS A 17 4.638 6.852 -28.206 1.00 65.32 H new ATOM 293 N ILE A 18 4.542 2.999 -21.707 1.00 55.34 N ATOM 294 CA ILE A 18 5.461 2.922 -20.579 1.00 63.32 C ATOM 295 C ILE A 18 6.740 2.185 -20.962 1.00 43.04 C ATOM 296 O ILE A 18 7.837 2.572 -20.558 1.00 14.05 O ATOM 297 CB ILE A 18 4.815 2.213 -19.374 1.00 64.11 C ATOM 298 CG1 ILE A 18 4.598 0.730 -19.683 1.00 54.32 C ATOM 299 CG2 ILE A 18 3.499 2.882 -19.009 1.00 11.40 C ATOM 300 CD1 ILE A 18 3.595 0.063 -18.768 1.00 2.13 C ATOM 0 H ILE A 18 3.600 2.664 -21.507 1.00 55.34 H new ATOM 0 HA ILE A 18 5.704 3.947 -20.299 1.00 63.32 H new ATOM 0 HB ILE A 18 5.489 2.292 -18.521 1.00 64.11 H new ATOM 0 HG12 ILE A 18 4.261 0.628 -20.715 1.00 54.32 H new ATOM 0 HG13 ILE A 18 5.552 0.208 -19.606 1.00 54.32 H new ATOM 0 HG21 ILE A 18 3.055 2.370 -18.156 1.00 11.40 H new ATOM 0 HG22 ILE A 18 3.680 3.925 -18.751 1.00 11.40 H new ATOM 0 HG23 ILE A 18 2.817 2.831 -19.858 1.00 11.40 H new ATOM 0 HD11 ILE A 18 3.491 -0.986 -19.045 1.00 2.13 H new ATOM 0 HD12 ILE A 18 3.940 0.134 -17.737 1.00 2.13 H new ATOM 0 HD13 ILE A 18 2.630 0.560 -18.862 1.00 2.13 H new ATOM 312 N ARG A 19 6.592 1.122 -21.747 1.00 2.43 N ATOM 313 CA ARG A 19 7.736 0.332 -22.186 1.00 34.54 C ATOM 314 C ARG A 19 7.480 -0.277 -23.561 1.00 74.51 C ATOM 315 O ARG A 19 8.173 -1.205 -23.979 1.00 45.51 O ATOM 316 CB ARG A 19 8.035 -0.776 -21.174 1.00 5.24 C ATOM 317 CG ARG A 19 9.461 -0.750 -20.647 1.00 10.32 C ATOM 318 CD ARG A 19 9.592 0.165 -19.439 1.00 32.32 C ATOM 319 NE ARG A 19 10.722 -0.206 -18.592 1.00 1.04 N ATOM 320 CZ ARG A 19 10.756 -1.309 -17.852 1.00 72.24 C ATOM 321 NH1 ARG A 19 9.727 -2.146 -17.857 1.00 1.32 N ATOM 322 NH2 ARG A 19 11.820 -1.578 -17.107 1.00 43.32 N ATOM 0 H ARG A 19 5.692 0.789 -22.092 1.00 2.43 H new ATOM 0 HA ARG A 19 8.599 0.995 -22.256 1.00 34.54 H new ATOM 0 HB2 ARG A 19 7.345 -0.686 -20.335 1.00 5.24 H new ATOM 0 HB3 ARG A 19 7.846 -1.743 -21.640 1.00 5.24 H new ATOM 0 HG2 ARG A 19 9.768 -1.760 -20.375 1.00 10.32 H new ATOM 0 HG3 ARG A 19 10.135 -0.413 -21.435 1.00 10.32 H new ATOM 0 HD2 ARG A 19 9.714 1.195 -19.776 1.00 32.32 H new ATOM 0 HD3 ARG A 19 8.673 0.127 -18.854 1.00 32.32 H new ATOM 0 HE ARG A 19 11.530 0.416 -18.567 1.00 1.04 H new ATOM 0 HH11 ARG A 19 8.908 -1.943 -18.430 1.00 1.32 H new ATOM 0 HH12 ARG A 19 9.755 -2.992 -17.288 1.00 1.32 H new ATOM 0 HH21 ARG A 19 12.614 -0.938 -17.102 1.00 43.32 H new ATOM 0 HH22 ARG A 19 11.844 -2.425 -16.540 1.00 43.32 H new TER 336 ARG A 19