USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 Set 1.1: A 5 CYS SG : rot 127:sc= -3.58 USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -1.92 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.48! C(o=-25!,f=-28!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -10.4! C(o=-29!,f=-25!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -1.48 X(o=-1.5,f=-1.5) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 81:sc= 0.00595 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.261 11.078 -2.683 1.00 0.00 N ATOM 45 CA PHE A 3 -8.942 10.501 -2.927 1.00 0.00 C ATOM 46 C PHE A 3 -8.967 8.998 -2.669 1.00 0.00 C ATOM 47 O PHE A 3 -9.252 8.557 -1.553 1.00 0.00 O ATOM 48 CB PHE A 3 -7.904 11.176 -2.025 1.00 0.00 C ATOM 49 CG PHE A 3 -6.495 11.147 -2.558 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.864 9.945 -2.844 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.795 12.326 -2.750 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.563 9.920 -3.312 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.495 12.308 -3.216 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.878 11.105 -3.497 1.00 0.00 C ATOM 0 HA PHE A 3 -8.669 10.670 -3.969 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.198 12.214 -1.869 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.919 10.690 -1.049 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.396 9.016 -2.699 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.271 13.271 -2.533 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.084 8.977 -3.532 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.961 13.235 -3.361 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.861 11.091 -3.861 1.00 0.00 H new ATOM 64 N ALA A 4 -8.672 8.215 -3.706 1.00 0.00 N ATOM 65 CA ALA A 4 -8.663 6.766 -3.594 1.00 0.00 C ATOM 66 C ALA A 4 -7.270 6.199 -3.849 1.00 0.00 C ATOM 67 O ALA A 4 -6.585 6.613 -4.787 1.00 0.00 O ATOM 68 CB ALA A 4 -9.672 6.152 -4.553 1.00 0.00 C ATOM 0 H ALA A 4 -8.436 8.566 -4.634 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.947 6.507 -2.574 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.652 5.066 -4.456 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.670 6.519 -4.315 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.417 6.430 -5.576 1.00 0.00 H new ATOM 74 N CYS A 5 -6.858 5.250 -3.007 1.00 0.00 N ATOM 75 CA CYS A 5 -5.547 4.619 -3.138 1.00 0.00 C ATOM 76 C CYS A 5 -5.401 3.933 -4.496 1.00 0.00 C ATOM 77 O CYS A 5 -6.391 3.511 -5.096 1.00 0.00 O ATOM 78 CB CYS A 5 -5.335 3.590 -2.025 1.00 0.00 C ATOM 79 SG CYS A 5 -5.563 4.238 -0.354 1.00 0.00 S ATOM 0 H CYS A 5 -7.415 4.902 -2.227 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.793 5.402 -3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.026 2.761 -2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.327 3.184 -2.110 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.406 3.488 0.291 1.00 0.00 H new ATOM 85 N PRO A 6 -4.159 3.801 -4.995 1.00 0.00 N ATOM 86 CA PRO A 6 -3.890 3.147 -6.282 1.00 0.00 C ATOM 87 C PRO A 6 -4.318 1.678 -6.284 1.00 0.00 C ATOM 88 O PRO A 6 -4.554 1.094 -7.343 1.00 0.00 O ATOM 89 CB PRO A 6 -2.367 3.256 -6.440 1.00 0.00 C ATOM 90 CG PRO A 6 -1.951 4.325 -5.488 1.00 0.00 C ATOM 91 CD PRO A 6 -2.921 4.261 -4.346 1.00 0.00 C ATOM 0 HA PRO A 6 -4.447 3.614 -7.094 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.878 2.310 -6.208 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.095 3.513 -7.464 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.930 4.164 -5.142 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.975 5.304 -5.966 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.589 3.569 -3.572 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.051 5.233 -3.871 1.00 0.00 H new ATOM 99 N GLU A 7 -4.406 1.084 -5.089 1.00 0.00 N ATOM 100 CA GLU A 7 -4.793 -0.315 -4.949 1.00 0.00 C ATOM 101 C GLU A 7 -6.266 -0.465 -4.551 1.00 0.00 C ATOM 102 O GLU A 7 -7.003 -1.218 -5.190 1.00 0.00 O ATOM 103 CB GLU A 7 -3.893 -1.006 -3.920 1.00 0.00 C ATOM 104 CG GLU A 7 -4.132 -2.502 -3.801 1.00 0.00 C ATOM 105 CD GLU A 7 -3.250 -3.153 -2.751 1.00 0.00 C ATOM 106 OE1 GLU A 7 -2.106 -3.526 -3.084 1.00 0.00 O ATOM 107 OE2 GLU A 7 -3.703 -3.288 -1.595 1.00 0.00 O ATOM 0 H GLU A 7 -4.213 1.556 -4.206 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.668 -0.792 -5.921 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.851 -0.835 -4.190 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.050 -0.544 -2.945 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.178 -2.680 -3.552 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.949 -2.973 -4.767 1.00 0.00 H new ATOM 114 N CYS A 8 -6.695 0.239 -3.495 1.00 0.00 N ATOM 115 CA CYS A 8 -8.087 0.144 -3.039 1.00 0.00 C ATOM 116 C CYS A 8 -8.914 1.364 -3.406 1.00 0.00 C ATOM 117 O CYS A 8 -8.395 2.433 -3.729 1.00 0.00 O ATOM 118 CB CYS A 8 -8.177 -0.091 -1.527 1.00 0.00 C ATOM 119 SG CYS A 8 -7.696 1.320 -0.498 1.00 0.00 S ATOM 0 H CYS A 8 -6.109 0.870 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.503 -0.717 -3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.201 -0.369 -1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.545 -0.941 -1.269 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.814 1.002 0.757 1.00 0.00 H new ATOM 125 N PRO A 9 -10.238 1.184 -3.346 1.00 0.00 N ATOM 126 CA PRO A 9 -11.220 2.221 -3.655 1.00 0.00 C ATOM 127 C PRO A 9 -11.543 3.130 -2.460 1.00 0.00 C ATOM 128 O PRO A 9 -12.328 4.070 -2.590 1.00 0.00 O ATOM 129 CB PRO A 9 -12.445 1.395 -4.044 1.00 0.00 C ATOM 130 CG PRO A 9 -12.349 0.158 -3.208 1.00 0.00 C ATOM 131 CD PRO A 9 -10.879 -0.085 -2.959 1.00 0.00 C ATOM 0 HA PRO A 9 -10.865 2.909 -4.423 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.369 1.938 -3.844 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.440 1.156 -5.107 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.885 0.284 -2.267 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.800 -0.692 -3.721 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.686 -0.327 -1.914 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.506 -0.919 -3.554 1.00 0.00 H new ATOM 139 N LYS A 10 -10.944 2.840 -1.297 1.00 0.00 N ATOM 140 CA LYS A 10 -11.178 3.624 -0.083 1.00 0.00 C ATOM 141 C LYS A 10 -10.955 5.114 -0.326 1.00 0.00 C ATOM 142 O LYS A 10 -9.892 5.528 -0.790 1.00 0.00 O ATOM 143 CB LYS A 10 -10.263 3.146 1.047 1.00 0.00 C ATOM 144 CG LYS A 10 -10.918 3.183 2.420 1.00 0.00 C ATOM 145 CD LYS A 10 -10.853 4.573 3.033 1.00 0.00 C ATOM 146 CE LYS A 10 -11.152 4.544 4.523 1.00 0.00 C ATOM 147 NZ LYS A 10 -11.120 5.907 5.124 1.00 0.00 N ATOM 0 H LYS A 10 -10.292 2.065 -1.174 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.219 3.476 0.205 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.941 2.127 0.835 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.367 3.767 1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.959 2.870 2.336 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.423 2.470 3.079 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.863 4.997 2.869 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.567 5.226 2.531 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.133 4.098 4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.424 3.908 5.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.329 5.843 6.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.177 6.323 4.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.832 6.507 4.661 1.00 0.00 H new ATOM 161 N ARG A 11 -11.968 5.912 0.005 1.00 0.00 N ATOM 162 CA ARG A 11 -11.894 7.361 -0.161 1.00 0.00 C ATOM 163 C ARG A 11 -11.539 8.036 1.162 1.00 0.00 C ATOM 164 O ARG A 11 -12.315 7.995 2.119 1.00 0.00 O ATOM 165 CB ARG A 11 -13.218 7.919 -0.700 1.00 0.00 C ATOM 166 CG ARG A 11 -14.453 7.400 0.024 1.00 0.00 C ATOM 167 CD ARG A 11 -15.642 8.329 -0.165 1.00 0.00 C ATOM 168 NE ARG A 11 -16.893 7.589 -0.344 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.267 7.014 -1.491 1.00 0.00 C ATOM 170 NH1 ARG A 11 -16.493 7.088 -2.571 1.00 0.00 N ATOM 171 NH2 ARG A 11 -18.422 6.359 -1.556 1.00 0.00 N ATOM 0 H ARG A 11 -12.851 5.578 0.391 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.109 7.576 -0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.198 9.006 -0.627 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.300 7.672 -1.758 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.703 6.407 -0.348 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.236 7.297 1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.730 8.986 0.700 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.470 8.966 -1.033 1.00 0.00 H new ATOM 0 HE ARG A 11 -17.519 7.507 0.458 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.605 7.587 -2.528 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -16.788 6.645 -3.441 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -19.020 6.296 -0.732 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.710 5.919 -2.430 1.00 0.00 H new ATOM 185 N PHE A 12 -10.363 8.661 1.207 1.00 0.00 N ATOM 186 CA PHE A 12 -9.907 9.350 2.414 1.00 0.00 C ATOM 187 C PHE A 12 -10.207 10.846 2.322 1.00 0.00 C ATOM 188 O PHE A 12 -10.550 11.354 1.252 1.00 0.00 O ATOM 189 CB PHE A 12 -8.403 9.138 2.637 1.00 0.00 C ATOM 190 CG PHE A 12 -7.972 7.693 2.720 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.113 6.843 1.632 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.403 7.192 3.880 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.698 5.527 1.702 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.983 5.875 3.954 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.132 5.042 2.863 1.00 0.00 C ATOM 0 H PHE A 12 -9.710 8.705 0.424 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.447 8.927 3.261 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.858 9.619 1.824 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.112 9.643 3.558 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.553 7.215 0.719 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.286 7.838 4.738 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.817 4.878 0.847 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.539 5.499 4.864 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.806 4.014 2.918 1.00 0.00 H new ATOM 205 N MET A 13 -10.079 11.546 3.449 1.00 0.00 N ATOM 206 CA MET A 13 -10.341 12.984 3.501 1.00 0.00 C ATOM 207 C MET A 13 -9.159 13.800 2.969 1.00 0.00 C ATOM 208 O MET A 13 -9.353 14.860 2.373 1.00 0.00 O ATOM 209 CB MET A 13 -10.665 13.412 4.935 1.00 0.00 C ATOM 210 CG MET A 13 -12.124 13.222 5.312 1.00 0.00 C ATOM 211 SD MET A 13 -12.480 13.741 7.002 1.00 0.00 S ATOM 212 CE MET A 13 -14.036 12.903 7.292 1.00 0.00 C ATOM 0 H MET A 13 -9.795 11.139 4.340 1.00 0.00 H new ATOM 0 HA MET A 13 -11.199 13.182 2.859 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.043 12.841 5.625 1.00 0.00 H new ATOM 0 HB3 MET A 13 -10.400 14.462 5.061 1.00 0.00 H new ATOM 0 HG2 MET A 13 -12.750 13.789 4.623 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.391 12.172 5.195 1.00 0.00 H new ATOM 0 HE1 MET A 13 -14.387 13.126 8.299 1.00 0.00 H new ATOM 0 HE2 MET A 13 -14.774 13.245 6.566 1.00 0.00 H new ATOM 0 HE3 MET A 13 -13.895 11.827 7.187 1.00 0.00 H new ATOM 222 N ARG A 14 -7.939 13.306 3.190 1.00 0.00 N ATOM 223 CA ARG A 14 -6.733 14.000 2.734 1.00 0.00 C ATOM 224 C ARG A 14 -5.787 13.042 2.020 1.00 0.00 C ATOM 225 O ARG A 14 -5.739 11.857 2.342 1.00 0.00 O ATOM 226 CB ARG A 14 -6.008 14.643 3.920 1.00 0.00 C ATOM 227 CG ARG A 14 -6.780 15.781 4.571 1.00 0.00 C ATOM 228 CD ARG A 14 -6.551 15.819 6.074 1.00 0.00 C ATOM 229 NE ARG A 14 -6.779 17.152 6.631 1.00 0.00 N ATOM 230 CZ ARG A 14 -7.980 17.625 6.978 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.074 16.880 6.822 1.00 0.00 N ATOM 232 NH2 ARG A 14 -8.089 18.848 7.484 1.00 0.00 N ATOM 0 H ARG A 14 -7.760 12.430 3.681 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.040 14.776 2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.808 13.877 4.669 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.042 15.019 3.582 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.473 16.730 4.131 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.844 15.664 4.366 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.216 15.105 6.560 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.531 15.505 6.293 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.970 17.759 6.763 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.999 15.939 6.435 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.986 17.250 7.090 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.257 19.425 7.607 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.005 19.210 7.749 1.00 0.00 H new ATOM 246 N SER A 15 -5.030 13.572 1.057 1.00 0.00 N ATOM 247 CA SER A 15 -4.071 12.775 0.294 1.00 0.00 C ATOM 248 C SER A 15 -3.088 12.054 1.219 1.00 0.00 C ATOM 249 O SER A 15 -2.715 10.907 0.965 1.00 0.00 O ATOM 250 CB SER A 15 -3.305 13.670 -0.684 1.00 0.00 C ATOM 251 OG SER A 15 -2.593 14.688 0.001 1.00 0.00 O ATOM 0 H SER A 15 -5.064 14.555 0.787 1.00 0.00 H new ATOM 0 HA SER A 15 -4.628 12.022 -0.264 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.610 13.065 -1.266 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.002 14.122 -1.390 1.00 0.00 H new ATOM 0 HG SER A 15 -2.112 15.243 -0.647 1.00 0.00 H new ATOM 257 N ASP A 16 -2.680 12.730 2.298 1.00 0.00 N ATOM 258 CA ASP A 16 -1.748 12.148 3.267 1.00 0.00 C ATOM 259 C ASP A 16 -2.382 10.955 3.984 1.00 0.00 C ATOM 260 O ASP A 16 -1.694 9.982 4.300 1.00 0.00 O ATOM 261 CB ASP A 16 -1.282 13.194 4.288 1.00 0.00 C ATOM 262 CG ASP A 16 -2.388 14.140 4.725 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.577 15.180 4.059 1.00 0.00 O ATOM 264 OD2 ASP A 16 -3.064 13.840 5.730 1.00 0.00 O ATOM 0 H ASP A 16 -2.980 13.679 2.521 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.876 11.799 2.715 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.882 12.684 5.164 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.466 13.774 3.857 1.00 0.00 H new ATOM 269 N HIS A 17 -3.699 11.025 4.218 1.00 0.00 N ATOM 270 CA HIS A 17 -4.425 9.933 4.874 1.00 0.00 C ATOM 271 C HIS A 17 -4.226 8.623 4.107 1.00 0.00 C ATOM 272 O HIS A 17 -4.271 7.540 4.692 1.00 0.00 O ATOM 273 CB HIS A 17 -5.922 10.254 4.970 1.00 0.00 C ATOM 274 CG HIS A 17 -6.257 11.330 5.959 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.553 11.696 6.259 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.462 12.121 6.718 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.540 12.662 7.158 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.283 12.938 7.454 1.00 0.00 N ATOM 0 H HIS A 17 -4.280 11.824 3.963 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.026 9.821 5.882 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.281 10.556 3.986 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.460 9.346 5.242 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.382 12.111 6.740 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.409 13.145 7.580 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.973 13.644 8.122 1.00 0.00 H new ATOM 287 N LEU A 18 -3.986 8.738 2.797 1.00 0.00 N ATOM 288 CA LEU A 18 -3.756 7.581 1.944 1.00 0.00 C ATOM 289 C LEU A 18 -2.273 7.300 1.848 1.00 0.00 C ATOM 290 O LEU A 18 -1.835 6.201 2.123 1.00 0.00 O ATOM 291 CB LEU A 18 -4.280 7.813 0.533 1.00 0.00 C ATOM 292 CG LEU A 18 -5.675 8.407 0.428 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.612 9.919 0.331 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.374 7.833 -0.780 1.00 0.00 C ATOM 0 H LEU A 18 -3.947 9.631 2.306 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.285 6.739 2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.586 8.473 0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.272 6.861 0.003 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.236 8.152 1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.622 10.321 0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.126 10.321 1.220 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.042 10.203 -0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.375 8.258 -0.857 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.806 8.076 -1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.446 6.750 -0.678 1.00 0.00 H new ATOM 306 N SER A 19 -1.517 8.312 1.429 1.00 0.00 N ATOM 307 CA SER A 19 -0.065 8.194 1.268 1.00 0.00 C ATOM 308 C SER A 19 0.569 7.350 2.380 1.00 0.00 C ATOM 309 O SER A 19 1.453 6.533 2.116 1.00 0.00 O ATOM 310 CB SER A 19 0.580 9.584 1.219 1.00 0.00 C ATOM 311 OG SER A 19 1.993 9.493 1.149 1.00 0.00 O ATOM 0 H SER A 19 -1.888 9.232 1.192 1.00 0.00 H new ATOM 0 HA SER A 19 0.119 7.681 0.324 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.205 10.131 0.354 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.293 10.152 2.104 1.00 0.00 H new ATOM 0 HG SER A 19 2.378 10.394 1.117 1.00 0.00 H new ATOM 317 N LYS A 20 0.104 7.535 3.616 1.00 0.00 N ATOM 318 CA LYS A 20 0.618 6.770 4.749 1.00 0.00 C ATOM 319 C LYS A 20 -0.058 5.398 4.822 1.00 0.00 C ATOM 320 O LYS A 20 0.572 4.407 5.195 1.00 0.00 O ATOM 321 CB LYS A 20 0.395 7.535 6.056 1.00 0.00 C ATOM 322 CG LYS A 20 1.309 7.090 7.188 1.00 0.00 C ATOM 323 CD LYS A 20 1.767 8.267 8.035 1.00 0.00 C ATOM 324 CE LYS A 20 0.832 8.511 9.209 1.00 0.00 C ATOM 325 NZ LYS A 20 1.090 9.826 9.859 1.00 0.00 N ATOM 0 H LYS A 20 -0.625 8.206 3.856 1.00 0.00 H new ATOM 0 HA LYS A 20 1.689 6.625 4.606 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.547 8.599 5.875 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.642 7.410 6.368 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.785 6.370 7.817 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.178 6.579 6.775 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.775 8.079 8.405 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.817 9.163 7.417 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.201 8.473 8.864 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.953 7.713 9.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.433 9.955 10.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.068 9.853 10.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.949 10.589 9.167 1.00 0.00 H new ATOM 339 N HIS A 21 -1.342 5.351 4.455 1.00 0.00 N ATOM 340 CA HIS A 21 -2.114 4.109 4.469 1.00 0.00 C ATOM 341 C HIS A 21 -1.761 3.205 3.279 1.00 0.00 C ATOM 342 O HIS A 21 -1.835 1.992 3.392 1.00 0.00 O ATOM 343 CB HIS A 21 -3.621 4.430 4.487 1.00 0.00 C ATOM 344 CG HIS A 21 -4.498 3.404 3.823 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.486 2.695 4.469 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.535 2.999 2.530 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.084 1.904 3.564 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.544 2.052 2.368 1.00 0.00 N ATOM 0 H HIS A 21 -1.870 6.166 4.143 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.856 3.560 5.374 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.941 4.543 5.523 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.778 5.391 3.998 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.722 2.759 5.459 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.883 3.355 1.746 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.901 1.233 3.785 1.00 0.00 H new ATOM 356 N ILE A 22 -1.392 3.789 2.137 1.00 0.00 N ATOM 357 CA ILE A 22 -1.054 2.989 0.953 1.00 0.00 C ATOM 358 C ILE A 22 0.187 2.141 1.177 1.00 0.00 C ATOM 359 O ILE A 22 0.187 0.957 0.866 1.00 0.00 O ATOM 360 CB ILE A 22 -0.876 3.825 -0.341 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.267 5.196 -0.062 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.210 3.980 -1.057 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.067 5.415 -0.743 1.00 0.00 C ATOM 0 H ILE A 22 -1.319 4.798 2.005 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.918 2.341 0.806 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.181 3.284 -0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.964 5.968 -0.389 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.141 5.316 1.014 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.070 4.569 -1.963 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.598 2.996 -1.320 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.918 4.486 -0.401 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.440 6.410 -0.500 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.779 4.666 -0.397 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.943 5.327 -1.822 1.00 0.00 H new ATOM 375 N THR A 23 1.239 2.741 1.713 1.00 0.00 N ATOM 376 CA THR A 23 2.484 2.014 1.968 1.00 0.00 C ATOM 377 C THR A 23 2.263 0.766 2.838 1.00 0.00 C ATOM 378 O THR A 23 3.061 -0.170 2.790 1.00 0.00 O ATOM 379 CB THR A 23 3.519 2.943 2.614 1.00 0.00 C ATOM 380 OG1 THR A 23 3.701 4.110 1.831 1.00 0.00 O ATOM 381 CG2 THR A 23 4.878 2.299 2.797 1.00 0.00 C ATOM 0 H THR A 23 1.261 3.725 1.981 1.00 0.00 H new ATOM 0 HA THR A 23 2.862 1.670 1.005 1.00 0.00 H new ATOM 0 HB THR A 23 3.115 3.182 3.598 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.980 4.747 2.020 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.560 3.013 3.259 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.782 1.422 3.438 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.271 1.998 1.826 1.00 0.00 H new ATOM 389 N LEU A 24 1.178 0.747 3.614 1.00 0.00 N ATOM 390 CA LEU A 24 0.857 -0.402 4.468 1.00 0.00 C ATOM 391 C LEU A 24 -0.287 -1.216 3.867 1.00 0.00 C ATOM 392 O LEU A 24 -0.252 -2.446 3.876 1.00 0.00 O ATOM 393 CB LEU A 24 0.466 0.059 5.871 1.00 0.00 C ATOM 394 CG LEU A 24 -0.672 1.070 5.887 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.013 0.395 6.140 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.414 2.164 6.911 1.00 0.00 C ATOM 0 H LEU A 24 0.506 1.512 3.670 1.00 0.00 H new ATOM 0 HA LEU A 24 1.748 -1.027 4.533 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.177 -0.810 6.462 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.338 0.498 6.356 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.715 1.532 4.901 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.803 1.146 6.145 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.209 -0.332 5.352 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.989 -0.112 7.104 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.242 2.873 6.902 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.327 1.721 7.903 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.512 2.684 6.663 1.00 0.00 H new ATOM 408 N HIS A 25 -1.304 -0.518 3.346 1.00 0.00 N ATOM 409 CA HIS A 25 -2.454 -1.174 2.742 1.00 0.00 C ATOM 410 C HIS A 25 -2.056 -1.860 1.441 1.00 0.00 C ATOM 411 O HIS A 25 -2.606 -2.910 1.102 1.00 0.00 O ATOM 412 CB HIS A 25 -3.618 -0.180 2.537 1.00 0.00 C ATOM 413 CG HIS A 25 -4.056 0.008 1.114 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.905 1.075 0.285 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.769 -0.929 0.402 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.519 0.799 -0.925 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.026 -0.415 -0.805 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.347 0.501 3.334 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.810 -1.945 3.426 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.473 -0.521 3.121 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.322 0.789 2.940 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.068 -1.905 0.755 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.572 1.444 -1.790 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.546 -0.897 -1.538 1.00 0.00 H new ATOM 425 N GLU A 26 -1.065 -1.300 0.737 1.00 0.00 N ATOM 426 CA GLU A 26 -0.587 -1.921 -0.487 1.00 0.00 C ATOM 427 C GLU A 26 0.137 -3.224 -0.139 1.00 0.00 C ATOM 428 O GLU A 26 0.284 -4.106 -0.987 1.00 0.00 O ATOM 429 CB GLU A 26 0.333 -0.974 -1.274 1.00 0.00 C ATOM 430 CG GLU A 26 1.745 -0.869 -0.718 1.00 0.00 C ATOM 431 CD GLU A 26 2.554 0.234 -1.375 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.143 1.411 -1.285 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.600 -0.079 -1.980 1.00 0.00 O ATOM 0 H GLU A 26 -0.591 -0.434 0.994 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.441 -2.142 -1.128 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.386 -1.314 -2.308 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.114 0.020 -1.288 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.695 -0.687 0.356 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.257 -1.821 -0.857 1.00 0.00 H new