USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 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 SER N :NH3+ -131:sc= 0.173 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.105 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 156:sc= -0.457 (180deg=-1.93!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -179:sc= 0.736 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.518 -4.111 -5.240 1.00 0.00 N ATOM 2 CA SER A 1 14.166 -2.990 -6.105 1.00 0.00 C ATOM 3 C SER A 1 12.839 -2.387 -5.697 1.00 0.00 C ATOM 4 O SER A 1 11.786 -2.738 -6.249 1.00 0.00 O ATOM 5 CB SER A 1 14.163 -3.420 -7.593 1.00 0.00 C ATOM 6 OG SER A 1 13.790 -4.791 -7.776 1.00 0.00 O ATOM 0 H1 SER A 1 15.497 -3.999 -4.908 1.00 0.00 H new ATOM 0 H2 SER A 1 13.876 -4.133 -4.422 1.00 0.00 H new ATOM 0 H3 SER A 1 14.432 -5.000 -5.772 1.00 0.00 H new ATOM 0 HA SER A 1 14.926 -2.218 -5.988 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.474 -2.784 -8.148 1.00 0.00 H new ATOM 0 HB3 SER A 1 15.155 -3.259 -8.015 1.00 0.00 H new ATOM 0 HG SER A 1 13.803 -5.009 -8.731 1.00 0.00 H new ATOM 14 N ALA A 2 12.877 -1.460 -4.746 1.00 0.00 N ATOM 15 CA ALA A 2 11.640 -0.843 -4.265 1.00 0.00 C ATOM 16 C ALA A 2 10.633 -1.902 -3.872 1.00 0.00 C ATOM 17 O ALA A 2 9.704 -2.230 -4.615 1.00 0.00 O ATOM 18 CB ALA A 2 11.131 0.086 -5.383 1.00 0.00 C ATOM 0 H ALA A 2 13.730 -1.123 -4.299 1.00 0.00 H new ATOM 0 HA ALA A 2 11.811 -0.255 -3.363 1.00 0.00 H new ATOM 0 HB1 ALA A 2 10.207 0.567 -5.063 1.00 0.00 H new ATOM 0 HB2 ALA A 2 11.882 0.847 -5.594 1.00 0.00 H new ATOM 0 HB3 ALA A 2 10.943 -0.498 -6.284 1.00 0.00 H new ATOM 24 N LYS A 3 10.800 -2.441 -2.679 1.00 0.00 N ATOM 25 CA LYS A 3 9.909 -3.478 -2.165 1.00 0.00 C ATOM 26 C LYS A 3 8.770 -2.874 -1.379 1.00 0.00 C ATOM 27 O LYS A 3 7.621 -3.327 -1.431 1.00 0.00 O ATOM 28 CB LYS A 3 10.729 -4.468 -1.291 1.00 0.00 C ATOM 29 CG LYS A 3 9.988 -5.795 -0.992 1.00 0.00 C ATOM 30 CD LYS A 3 10.696 -6.717 0.005 1.00 0.00 C ATOM 31 CE LYS A 3 10.294 -8.171 -0.276 1.00 0.00 C ATOM 32 NZ LYS A 3 11.401 -9.068 0.101 1.00 0.00 N ATOM 0 H LYS A 3 11.550 -2.179 -2.039 1.00 0.00 H new ATOM 0 HA LYS A 3 9.470 -4.020 -3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.668 -4.693 -1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.982 -3.983 -0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.995 -5.561 -0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.848 -6.335 -1.928 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.777 -6.603 -0.081 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.427 -6.444 1.025 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.397 -8.427 0.287 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.054 -8.296 -1.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.129 -10.054 -0.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.247 -8.829 -0.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.609 -8.956 1.114 1.00 0.00 H new ATOM 46 N MET A 4 9.072 -1.829 -0.633 1.00 0.00 N ATOM 47 CA MET A 4 8.085 -1.142 0.196 1.00 0.00 C ATOM 48 C MET A 4 7.407 0.004 -0.520 1.00 0.00 C ATOM 49 O MET A 4 6.426 0.576 -0.016 1.00 0.00 O ATOM 50 CB MET A 4 8.773 -0.632 1.497 1.00 0.00 C ATOM 51 CG MET A 4 9.670 -1.657 2.223 1.00 0.00 C ATOM 52 SD MET A 4 10.477 -0.876 3.630 1.00 0.00 S ATOM 53 CE MET A 4 9.042 -0.073 4.355 1.00 0.00 C ATOM 0 H MET A 4 10.008 -1.427 -0.581 1.00 0.00 H new ATOM 0 HA MET A 4 7.302 -1.862 0.437 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.377 0.241 1.249 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.000 -0.299 2.189 1.00 0.00 H new ATOM 0 HG2 MET A 4 9.071 -2.503 2.560 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.419 -2.050 1.535 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.218 0.097 5.417 1.00 0.00 H new ATOM 0 HE2 MET A 4 8.870 0.882 3.858 1.00 0.00 H new ATOM 0 HE3 MET A 4 8.167 -0.710 4.230 1.00 0.00 H new ATOM 63 N ARG A 5 7.908 0.385 -1.679 1.00 0.00 N ATOM 64 CA ARG A 5 7.313 1.464 -2.464 1.00 0.00 C ATOM 65 C ARG A 5 6.087 0.981 -3.205 1.00 0.00 C ATOM 66 O ARG A 5 5.021 1.610 -3.168 1.00 0.00 O ATOM 67 CB ARG A 5 8.388 2.037 -3.429 1.00 0.00 C ATOM 68 CG ARG A 5 9.257 3.175 -2.827 1.00 0.00 C ATOM 69 CD ARG A 5 10.711 3.136 -3.314 1.00 0.00 C ATOM 70 NE ARG A 5 11.551 2.560 -2.234 1.00 0.00 N ATOM 71 CZ ARG A 5 12.495 3.208 -1.564 1.00 0.00 C ATOM 72 NH1 ARG A 5 12.818 4.451 -1.768 1.00 0.00 N ATOM 73 NH2 ARG A 5 13.129 2.557 -0.653 1.00 0.00 N ATOM 0 H ARG A 5 8.733 -0.037 -2.106 1.00 0.00 H new ATOM 0 HA ARG A 5 6.980 2.262 -1.800 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.044 1.225 -3.745 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.891 2.412 -4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.817 4.138 -3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.241 3.101 -1.740 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.792 2.534 -4.219 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.053 4.139 -3.567 1.00 0.00 H new ATOM 0 HE ARG A 5 11.389 1.584 -1.986 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.333 4.993 -2.483 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.556 4.884 -1.213 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.898 1.581 -0.470 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.863 3.017 -0.114 1.00 0.00 H new ATOM 87 N GLU A 6 6.224 -0.134 -3.903 1.00 0.00 N ATOM 88 CA GLU A 6 5.092 -0.725 -4.618 1.00 0.00 C ATOM 89 C GLU A 6 4.009 -1.118 -3.637 1.00 0.00 C ATOM 90 O GLU A 6 2.806 -1.039 -3.905 1.00 0.00 O ATOM 91 CB GLU A 6 5.578 -1.950 -5.443 1.00 0.00 C ATOM 92 CG GLU A 6 7.117 -2.117 -5.678 1.00 0.00 C ATOM 93 CD GLU A 6 7.651 -3.513 -6.007 1.00 0.00 C ATOM 94 OE1 GLU A 6 7.984 -4.319 -5.147 1.00 0.00 O ATOM 95 OE2 GLU A 6 7.720 -3.773 -7.342 1.00 0.00 O ATOM 0 H GLU A 6 7.099 -0.650 -3.993 1.00 0.00 H new ATOM 0 HA GLU A 6 4.671 0.007 -5.307 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.217 -2.851 -4.947 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.094 -1.908 -6.419 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.404 -1.451 -6.491 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.630 -1.767 -4.783 1.00 0.00 H new ATOM 102 N TRP A 7 4.432 -1.551 -2.463 1.00 0.00 N ATOM 103 CA TRP A 7 3.523 -1.921 -1.381 1.00 0.00 C ATOM 104 C TRP A 7 2.886 -0.690 -0.774 1.00 0.00 C ATOM 105 O TRP A 7 1.766 -0.732 -0.249 1.00 0.00 O ATOM 106 CB TRP A 7 4.321 -2.716 -0.309 1.00 0.00 C ATOM 107 CG TRP A 7 3.565 -3.028 0.986 1.00 0.00 C ATOM 108 CD1 TRP A 7 2.956 -4.257 1.311 1.00 0.00 C ATOM 109 CD2 TRP A 7 3.395 -2.218 2.088 1.00 0.00 C ATOM 110 NE1 TRP A 7 2.406 -4.236 2.608 1.00 0.00 N ATOM 111 CE2 TRP A 7 2.693 -2.961 3.070 1.00 0.00 C ATOM 112 CE3 TRP A 7 3.798 -0.881 2.343 1.00 0.00 C ATOM 113 CZ2 TRP A 7 2.378 -2.366 4.311 1.00 0.00 C ATOM 114 CZ3 TRP A 7 3.472 -0.315 3.575 1.00 0.00 C ATOM 115 CH2 TRP A 7 2.773 -1.046 4.546 1.00 0.00 C ATOM 0 H TRP A 7 5.419 -1.658 -2.227 1.00 0.00 H new ATOM 0 HA TRP A 7 2.720 -2.545 -1.774 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.651 -3.656 -0.751 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.218 -2.151 -0.057 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.916 -5.109 0.648 1.00 0.00 H new ATOM 0 HE1 TRP A 7 1.912 -4.985 3.094 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.343 -0.316 1.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.841 -2.921 5.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.763 0.704 3.785 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.536 -0.581 5.492 1.00 0.00 H new ATOM 126 N PHE A 8 3.574 0.434 -0.850 1.00 0.00 N ATOM 127 CA PHE A 8 3.062 1.701 -0.335 1.00 0.00 C ATOM 128 C PHE A 8 1.768 2.083 -1.016 1.00 0.00 C ATOM 129 O PHE A 8 0.806 2.533 -0.385 1.00 0.00 O ATOM 130 CB PHE A 8 4.103 2.838 -0.574 1.00 0.00 C ATOM 131 CG PHE A 8 3.985 4.082 0.320 1.00 0.00 C ATOM 132 CD1 PHE A 8 2.893 4.247 1.176 1.00 0.00 C ATOM 133 CD2 PHE A 8 4.966 5.079 0.253 1.00 0.00 C ATOM 134 CE1 PHE A 8 2.796 5.385 1.972 1.00 0.00 C ATOM 135 CE2 PHE A 8 4.868 6.215 1.048 1.00 0.00 C ATOM 136 CZ PHE A 8 3.786 6.366 1.913 1.00 0.00 C ATOM 0 H PHE A 8 4.502 0.500 -1.268 1.00 0.00 H new ATOM 0 HA PHE A 8 2.882 1.574 0.732 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.101 2.419 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 8 4.025 3.157 -1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 8 2.123 3.491 1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.803 4.965 -0.420 1.00 0.00 H new ATOM 0 HE1 PHE A 8 1.953 5.508 2.636 1.00 0.00 H new ATOM 0 HE2 PHE A 8 5.629 6.979 0.995 1.00 0.00 H new ATOM 0 HZ PHE A 8 3.714 7.244 2.538 1.00 0.00 H new ATOM 146 N SER A 9 1.737 1.922 -2.327 1.00 0.00 N ATOM 147 CA SER A 9 0.541 2.230 -3.109 1.00 0.00 C ATOM 148 C SER A 9 -0.568 1.255 -2.787 1.00 0.00 C ATOM 149 O SER A 9 -1.740 1.611 -2.627 1.00 0.00 O ATOM 150 CB SER A 9 0.862 2.259 -4.623 1.00 0.00 C ATOM 151 OG SER A 9 -0.233 2.719 -5.423 1.00 0.00 O ATOM 0 H SER A 9 2.524 1.580 -2.878 1.00 0.00 H new ATOM 0 HA SER A 9 0.194 3.226 -2.835 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.724 2.904 -4.793 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.145 1.257 -4.947 1.00 0.00 H new ATOM 0 HG SER A 9 0.028 2.717 -6.367 1.00 0.00 H new ATOM 157 N GLU A 10 -0.202 -0.009 -2.676 1.00 0.00 N ATOM 158 CA GLU A 10 -1.136 -1.069 -2.303 1.00 0.00 C ATOM 159 C GLU A 10 -1.357 -1.169 -0.813 1.00 0.00 C ATOM 160 O GLU A 10 -1.864 -2.186 -0.308 1.00 0.00 O ATOM 161 CB GLU A 10 -0.576 -2.402 -2.900 1.00 0.00 C ATOM 162 CG GLU A 10 -0.348 -2.418 -4.449 1.00 0.00 C ATOM 163 CD GLU A 10 -0.983 -3.539 -5.273 1.00 0.00 C ATOM 164 OE1 GLU A 10 -0.490 -4.776 -4.988 1.00 0.00 O ATOM 165 OE2 GLU A 10 -1.854 -3.340 -6.110 1.00 0.00 O ATOM 0 H GLU A 10 0.750 -0.335 -2.841 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.123 -0.845 -2.709 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.372 -2.626 -2.411 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.264 -3.208 -2.646 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.710 -1.470 -4.846 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.727 -2.447 -4.625 1.00 0.00 H new ATOM 172 N THR A 11 -0.976 -0.152 -0.067 1.00 0.00 N ATOM 173 CA THR A 11 -1.211 -0.102 1.376 1.00 0.00 C ATOM 174 C THR A 11 -2.238 0.960 1.701 1.00 0.00 C ATOM 175 O THR A 11 -3.116 0.791 2.553 1.00 0.00 O ATOM 176 CB THR A 11 0.117 0.164 2.163 1.00 0.00 C ATOM 177 OG1 THR A 11 0.878 -1.032 2.270 1.00 0.00 O ATOM 178 CG2 THR A 11 -0.040 0.659 3.617 1.00 0.00 C ATOM 0 H THR A 11 -0.494 0.667 -0.437 1.00 0.00 H new ATOM 0 HA THR A 11 -1.593 -1.074 1.688 1.00 0.00 H new ATOM 0 HB THR A 11 0.589 0.952 1.576 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.697 -0.854 2.779 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.945 0.808 4.059 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.587 1.602 3.623 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.589 -0.083 4.197 1.00 0.00 H new ATOM 186 N PHE A 12 -2.144 2.077 1.000 1.00 0.00 N ATOM 187 CA PHE A 12 -3.087 3.180 1.176 1.00 0.00 C ATOM 188 C PHE A 12 -4.436 2.814 0.600 1.00 0.00 C ATOM 189 O PHE A 12 -5.497 3.107 1.161 1.00 0.00 O ATOM 190 CB PHE A 12 -2.555 4.460 0.463 1.00 0.00 C ATOM 191 CG PHE A 12 -3.211 5.793 0.858 1.00 0.00 C ATOM 192 CD1 PHE A 12 -4.560 5.826 1.230 1.00 0.00 C ATOM 193 CD2 PHE A 12 -2.477 6.981 0.828 1.00 0.00 C ATOM 194 CE1 PHE A 12 -5.161 7.029 1.586 1.00 0.00 C ATOM 195 CE2 PHE A 12 -3.079 8.185 1.184 1.00 0.00 C ATOM 196 CZ PHE A 12 -4.419 8.208 1.568 1.00 0.00 C ATOM 0 H PHE A 12 -1.423 2.249 0.300 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.192 3.375 2.243 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.485 4.537 0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.677 4.326 -0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.137 4.913 1.241 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.440 6.966 0.528 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.201 7.049 1.876 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.508 9.101 1.163 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.883 9.141 1.852 1.00 0.00 H new ATOM 206 N GLN A 13 -4.409 2.160 -0.548 1.00 0.00 N ATOM 207 CA GLN A 13 -5.628 1.692 -1.201 1.00 0.00 C ATOM 208 C GLN A 13 -6.189 0.466 -0.520 1.00 0.00 C ATOM 209 O GLN A 13 -7.339 0.069 -0.757 1.00 0.00 O ATOM 210 CB GLN A 13 -5.313 1.404 -2.685 1.00 0.00 C ATOM 211 CG GLN A 13 -4.405 2.447 -3.417 1.00 0.00 C ATOM 212 CD GLN A 13 -4.817 2.954 -4.804 1.00 0.00 C ATOM 213 OE1 GLN A 13 -5.840 3.600 -4.962 1.00 0.00 O ATOM 214 NE2 GLN A 13 -4.065 2.695 -5.844 1.00 0.00 N ATOM 0 H GLN A 13 -3.551 1.938 -1.054 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.391 2.467 -1.129 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.833 0.428 -2.749 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -6.256 1.332 -3.227 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.311 3.315 -2.765 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.411 2.009 -3.510 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.206 2.156 -5.731 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.338 3.032 -6.767 1.00 0.00 H new ATOM 223 N LYS A 14 -5.386 -0.180 0.302 1.00 0.00 N ATOM 224 CA LYS A 14 -5.852 -1.307 1.105 1.00 0.00 C ATOM 225 C LYS A 14 -6.702 -0.822 2.259 1.00 0.00 C ATOM 226 O LYS A 14 -7.541 -1.551 2.801 1.00 0.00 O ATOM 227 CB LYS A 14 -4.636 -2.128 1.616 1.00 0.00 C ATOM 228 CG LYS A 14 -4.924 -3.646 1.731 1.00 0.00 C ATOM 229 CD LYS A 14 -4.303 -4.329 2.953 1.00 0.00 C ATOM 230 CE LYS A 14 -5.148 -4.010 4.194 1.00 0.00 C ATOM 231 NZ LYS A 14 -4.387 -4.361 5.406 1.00 0.00 N ATOM 0 H LYS A 14 -4.402 0.053 0.436 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.471 -1.954 0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.794 -1.975 0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.334 -1.748 2.592 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.003 -3.795 1.759 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.557 -4.140 0.831 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.256 -5.407 2.797 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.279 -3.983 3.097 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.408 -2.952 4.208 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.084 -4.568 4.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.957 -4.146 6.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.160 -5.376 5.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.506 -3.809 5.434 1.00 0.00 H new ATOM 245 N VAL A 15 -6.503 0.422 2.653 1.00 0.00 N ATOM 246 CA VAL A 15 -7.276 1.032 3.733 1.00 0.00 C ATOM 247 C VAL A 15 -8.573 1.602 3.212 1.00 0.00 C ATOM 248 O VAL A 15 -9.610 1.585 3.886 1.00 0.00 O ATOM 249 CB VAL A 15 -6.417 2.152 4.444 1.00 0.00 C ATOM 250 CG1 VAL A 15 -7.173 3.069 5.445 1.00 0.00 C ATOM 251 CG2 VAL A 15 -5.200 1.607 5.229 1.00 0.00 C ATOM 0 H VAL A 15 -5.805 1.041 2.239 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.522 0.261 4.464 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.115 2.736 3.574 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.479 3.796 5.868 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.975 3.592 4.925 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.596 2.463 6.246 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.662 2.436 5.688 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.544 0.924 6.006 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.535 1.076 4.547 1.00 0.00 H new ATOM 261 N LYS A 16 -8.534 2.119 1.998 1.00 0.00 N ATOM 262 CA LYS A 16 -9.726 2.678 1.362 1.00 0.00 C ATOM 263 C LYS A 16 -10.677 1.583 0.942 1.00 0.00 C ATOM 264 O LYS A 16 -11.901 1.752 0.916 1.00 0.00 O ATOM 265 CB LYS A 16 -9.307 3.551 0.147 1.00 0.00 C ATOM 266 CG LYS A 16 -8.040 4.402 0.406 1.00 0.00 C ATOM 267 CD LYS A 16 -8.029 5.767 -0.290 1.00 0.00 C ATOM 268 CE LYS A 16 -8.033 5.558 -1.810 1.00 0.00 C ATOM 269 NZ LYS A 16 -8.465 6.801 -2.473 1.00 0.00 N ATOM 0 H LYS A 16 -7.690 2.166 1.426 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.250 3.306 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.131 2.904 -0.712 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.132 4.213 -0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.937 4.557 1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.167 3.837 0.080 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.900 6.349 0.011 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.147 6.334 0.009 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.037 5.277 -2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.703 4.740 -2.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.468 6.662 -3.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.423 7.050 -2.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.809 7.570 -2.230 1.00 0.00 H new ATOM 283 N GLU A 17 -10.123 0.438 0.591 1.00 0.00 N ATOM 284 CA GLU A 17 -10.917 -0.722 0.195 1.00 0.00 C ATOM 285 C GLU A 17 -11.650 -1.316 1.374 1.00 0.00 C ATOM 286 O GLU A 17 -12.726 -1.914 1.236 1.00 0.00 O ATOM 287 CB GLU A 17 -9.967 -1.765 -0.459 1.00 0.00 C ATOM 288 CG GLU A 17 -9.958 -1.848 -2.021 1.00 0.00 C ATOM 289 CD GLU A 17 -8.623 -2.091 -2.730 1.00 0.00 C ATOM 290 OE1 GLU A 17 -7.698 -2.723 -1.957 1.00 0.00 O ATOM 291 OE2 GLU A 17 -8.412 -1.748 -3.886 1.00 0.00 O ATOM 0 H GLU A 17 -9.115 0.280 0.570 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.678 -0.415 -0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.951 -1.551 -0.127 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.228 -2.749 -0.071 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.640 -2.646 -2.315 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.373 -0.916 -2.405 1.00 0.00 H new ATOM 298 N LYS A 18 -11.078 -1.179 2.555 1.00 0.00 N ATOM 299 CA LYS A 18 -11.669 -1.730 3.772 1.00 0.00 C ATOM 300 C LYS A 18 -12.857 -0.911 4.216 1.00 0.00 C ATOM 301 O LYS A 18 -13.901 -1.436 4.618 1.00 0.00 O ATOM 302 CB LYS A 18 -10.589 -1.794 4.887 1.00 0.00 C ATOM 303 CG LYS A 18 -9.739 -3.089 4.848 1.00 0.00 C ATOM 304 CD LYS A 18 -10.131 -4.149 5.881 1.00 0.00 C ATOM 305 CE LYS A 18 -9.094 -4.161 7.012 1.00 0.00 C ATOM 306 NZ LYS A 18 -9.623 -3.416 8.169 1.00 0.00 N ATOM 0 H LYS A 18 -10.197 -0.687 2.704 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.028 -2.738 3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.929 -0.932 4.793 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.076 -1.717 5.859 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.816 -3.527 3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.693 -2.824 5.000 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.121 -3.934 6.282 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.184 -5.131 5.410 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.865 -5.187 7.300 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.162 -3.711 6.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.921 -3.423 8.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.820 -2.434 7.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.501 -3.865 8.499 1.00 0.00 H new ATOM 320 N LEU A 19 -12.714 0.399 4.151 1.00 0.00 N ATOM 321 CA LEU A 19 -13.781 1.316 4.545 1.00 0.00 C ATOM 322 C LEU A 19 -14.870 1.362 3.501 1.00 0.00 C ATOM 323 O LEU A 19 -15.556 0.337 3.197 1.00 0.00 O ATOM 324 CB LEU A 19 -13.207 2.736 4.814 1.00 0.00 C ATOM 325 CG LEU A 19 -12.187 2.905 5.973 1.00 0.00 C ATOM 326 CD1 LEU A 19 -11.263 4.118 5.780 1.00 0.00 C ATOM 327 CD2 LEU A 19 -12.927 3.025 7.313 1.00 0.00 C ATOM 328 OXT LEU A 19 -15.061 2.488 2.945 1.00 0.00 O ATOM 0 H LEU A 19 -11.864 0.861 3.827 1.00 0.00 H new ATOM 0 HA LEU A 19 -14.224 0.946 5.469 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.730 3.082 3.897 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -14.046 3.404 5.008 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.557 2.016 5.972 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -10.572 4.186 6.620 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.699 4.002 4.854 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.862 5.027 5.729 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.203 3.143 8.119 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.587 3.892 7.288 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.517 2.125 7.485 1.00 0.00 H new TER 340 LEU A 19