USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 198 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 ARG N :NH3+ -116:sc= -0.069 (180deg=-0.534) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0772 X(o=-0.077,f=-0.34) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.276 -2.649 -1.229 1.00 73.31 N ATOM 2 CA ARG A 1 3.205 -1.660 -1.194 1.00 44.12 C ATOM 3 C ARG A 1 2.274 -1.824 -2.392 1.00 2.21 C ATOM 4 O ARG A 1 1.141 -2.284 -2.251 1.00 0.40 O ATOM 5 CB ARG A 1 3.789 -0.246 -1.178 1.00 63.03 C ATOM 6 CG ARG A 1 4.557 0.082 0.092 1.00 33.20 C ATOM 7 CD ARG A 1 3.625 0.222 1.285 1.00 13.33 C ATOM 8 NE ARG A 1 4.227 1.005 2.361 1.00 10.11 N ATOM 9 CZ ARG A 1 3.525 1.602 3.318 1.00 73.22 C ATOM 10 NH1 ARG A 1 2.202 1.505 3.333 1.00 45.04 N ATOM 11 NH2 ARG A 1 4.145 2.297 4.263 1.00 61.42 N ATOM 0 H1 ARG A 1 4.191 -3.281 -0.408 1.00 73.31 H new ATOM 0 H2 ARG A 1 4.205 -3.207 -2.104 1.00 73.31 H new ATOM 0 H3 ARG A 1 5.196 -2.165 -1.200 1.00 73.31 H new ATOM 0 HA ARG A 1 2.628 -1.818 -0.283 1.00 44.12 H new ATOM 0 HB2 ARG A 1 4.452 -0.126 -2.035 1.00 63.03 H new ATOM 0 HB3 ARG A 1 2.979 0.474 -1.299 1.00 63.03 H new ATOM 0 HG2 ARG A 1 5.288 -0.702 0.290 1.00 33.20 H new ATOM 0 HG3 ARG A 1 5.114 1.009 -0.047 1.00 33.20 H new ATOM 0 HD2 ARG A 1 2.697 0.697 0.966 1.00 13.33 H new ATOM 0 HD3 ARG A 1 3.364 -0.768 1.659 1.00 13.33 H new ATOM 0 HE ARG A 1 5.243 1.099 2.379 1.00 10.11 H new ATOM 0 HH11 ARG A 1 1.722 0.971 2.609 1.00 45.04 H new ATOM 0 HH12 ARG A 1 1.665 1.964 4.069 1.00 45.04 H new ATOM 0 HH21 ARG A 1 5.162 2.374 4.255 1.00 61.42 H new ATOM 0 HH22 ARG A 1 3.605 2.755 4.997 1.00 61.42 H new ATOM 25 N TRP A 2 2.760 -1.444 -3.568 1.00 71.42 N ATOM 26 CA TRP A 2 1.971 -1.549 -4.790 1.00 53.23 C ATOM 27 C TRP A 2 1.669 -3.006 -5.121 1.00 20.34 C ATOM 28 O TRP A 2 0.688 -3.310 -5.799 1.00 55.54 O ATOM 29 CB TRP A 2 2.710 -0.891 -5.957 1.00 32.12 C ATOM 30 CG TRP A 2 2.023 -1.077 -7.276 1.00 15.42 C ATOM 31 CD1 TRP A 2 2.125 -2.154 -8.109 1.00 42.20 C ATOM 32 CD2 TRP A 2 1.129 -0.157 -7.913 1.00 72.51 C ATOM 33 NE1 TRP A 2 1.349 -1.960 -9.226 1.00 40.52 N ATOM 34 CE2 TRP A 2 0.727 -0.743 -9.130 1.00 31.03 C ATOM 35 CE3 TRP A 2 0.627 1.102 -7.574 1.00 22.11 C ATOM 36 CZ2 TRP A 2 -0.151 -0.110 -10.006 1.00 20.32 C ATOM 37 CZ3 TRP A 2 -0.244 1.729 -8.445 1.00 22.44 C ATOM 38 CH2 TRP A 2 -0.626 1.122 -9.648 1.00 54.14 C ATOM 0 H TRP A 2 3.696 -1.061 -3.701 1.00 71.42 H new ATOM 0 HA TRP A 2 1.026 -1.030 -4.628 1.00 53.23 H new ATOM 0 HB2 TRP A 2 2.814 0.175 -5.757 1.00 32.12 H new ATOM 0 HB3 TRP A 2 3.717 -1.303 -6.019 1.00 32.12 H new ATOM 0 HD1 TRP A 2 2.727 -3.030 -7.918 1.00 42.20 H new ATOM 0 HE1 TRP A 2 1.252 -2.616 -10.001 1.00 40.52 H new ATOM 0 HE3 TRP A 2 0.914 1.577 -6.648 1.00 22.11 H new ATOM 0 HZ2 TRP A 2 -0.446 -0.575 -10.935 1.00 20.32 H new ATOM 0 HZ3 TRP A 2 -0.637 2.703 -8.194 1.00 22.44 H new ATOM 0 HH2 TRP A 2 -1.310 1.637 -10.307 1.00 54.14 H new ATOM 49 N LYS A 3 2.518 -3.906 -4.637 1.00 23.24 N ATOM 50 CA LYS A 3 2.342 -5.333 -4.879 1.00 22.21 C ATOM 51 C LYS A 3 1.017 -5.823 -4.304 1.00 71.12 C ATOM 52 O LYS A 3 0.357 -6.683 -4.888 1.00 33.05 O ATOM 53 CB LYS A 3 3.500 -6.123 -4.264 1.00 11.33 C ATOM 54 CG LYS A 3 3.445 -6.200 -2.748 1.00 24.42 C ATOM 55 CD LYS A 3 4.600 -7.016 -2.189 1.00 55.14 C ATOM 56 CE LYS A 3 4.500 -8.477 -2.600 1.00 35.02 C ATOM 57 NZ LYS A 3 5.457 -9.332 -1.845 1.00 1.00 N ATOM 0 H LYS A 3 3.336 -3.672 -4.074 1.00 23.24 H new ATOM 0 HA LYS A 3 2.332 -5.494 -5.957 1.00 22.21 H new ATOM 0 HB2 LYS A 3 3.496 -7.134 -4.671 1.00 11.33 H new ATOM 0 HB3 LYS A 3 4.442 -5.663 -4.562 1.00 11.33 H new ATOM 0 HG2 LYS A 3 3.474 -5.194 -2.330 1.00 24.42 H new ATOM 0 HG3 LYS A 3 2.500 -6.647 -2.439 1.00 24.42 H new ATOM 0 HD2 LYS A 3 5.544 -6.601 -2.542 1.00 55.14 H new ATOM 0 HD3 LYS A 3 4.606 -6.942 -1.102 1.00 55.14 H new ATOM 0 HE2 LYS A 3 3.484 -8.833 -2.431 1.00 35.02 H new ATOM 0 HE3 LYS A 3 4.696 -8.568 -3.668 1.00 35.02 H new ATOM 0 HZ1 LYS A 3 5.358 -10.320 -2.154 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 6.429 -9.009 -2.026 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.254 -9.265 -0.827 1.00 1.00 H new ATOM 71 N ARG A 4 0.633 -5.270 -3.158 1.00 42.55 N ATOM 72 CA ARG A 4 -0.614 -5.650 -2.506 1.00 24.33 C ATOM 73 C ARG A 4 -1.811 -5.017 -3.208 1.00 43.52 C ATOM 74 O ARG A 4 -2.919 -5.552 -3.173 1.00 53.42 O ATOM 75 CB ARG A 4 -0.592 -5.232 -1.034 1.00 71.33 C ATOM 76 CG ARG A 4 -1.940 -5.364 -0.344 1.00 23.41 C ATOM 77 CD ARG A 4 -1.796 -5.951 1.052 1.00 64.35 C ATOM 78 NE ARG A 4 -3.091 -6.258 1.653 1.00 63.13 N ATOM 79 CZ ARG A 4 -3.238 -6.688 2.901 1.00 12.30 C ATOM 80 NH1 ARG A 4 -2.176 -6.860 3.676 1.00 14.22 N ATOM 81 NH2 ARG A 4 -4.450 -6.946 3.376 1.00 2.54 N ATOM 0 H ARG A 4 1.168 -4.557 -2.662 1.00 42.55 H new ATOM 0 HA ARG A 4 -0.711 -6.734 -2.568 1.00 24.33 H new ATOM 0 HB2 ARG A 4 0.140 -5.841 -0.503 1.00 71.33 H new ATOM 0 HB3 ARG A 4 -0.257 -4.197 -0.964 1.00 71.33 H new ATOM 0 HG2 ARG A 4 -2.415 -4.385 -0.281 1.00 23.41 H new ATOM 0 HG3 ARG A 4 -2.595 -5.999 -0.941 1.00 23.41 H new ATOM 0 HD2 ARG A 4 -1.195 -6.859 1.003 1.00 64.35 H new ATOM 0 HD3 ARG A 4 -1.259 -5.247 1.688 1.00 64.35 H new ATOM 0 HE ARG A 4 -3.928 -6.136 1.083 1.00 63.13 H new ATOM 0 HH11 ARG A 4 -1.243 -6.662 3.314 1.00 14.22 H new ATOM 0 HH12 ARG A 4 -2.292 -7.190 4.634 1.00 14.22 H new ATOM 0 HH21 ARG A 4 -5.269 -6.814 2.783 1.00 2.54 H new ATOM 0 HH22 ARG A 4 -4.562 -7.276 4.334 1.00 2.54 H new ATOM 95 N HIS A 5 -1.579 -3.873 -3.845 1.00 53.02 N ATOM 96 CA HIS A 5 -2.639 -3.166 -4.556 1.00 44.11 C ATOM 97 C HIS A 5 -2.774 -3.684 -5.985 1.00 23.12 C ATOM 98 O HIS A 5 -3.791 -3.461 -6.642 1.00 45.35 O ATOM 99 CB HIS A 5 -2.357 -1.663 -4.571 1.00 20.23 C ATOM 100 CG HIS A 5 -3.332 -0.863 -3.763 1.00 22.24 C ATOM 101 ND1 HIS A 5 -4.459 -0.281 -4.303 1.00 43.05 N ATOM 102 CD2 HIS A 5 -3.344 -0.552 -2.445 1.00 54.45 C ATOM 103 CE1 HIS A 5 -5.121 0.356 -3.354 1.00 73.34 C ATOM 104 NE2 HIS A 5 -4.466 0.206 -2.217 1.00 54.51 N ATOM 0 H HIS A 5 -0.668 -3.416 -3.883 1.00 53.02 H new ATOM 0 HA HIS A 5 -3.578 -3.347 -4.032 1.00 44.11 H new ATOM 0 HB2 HIS A 5 -1.351 -1.487 -4.190 1.00 20.23 H new ATOM 0 HB3 HIS A 5 -2.375 -1.309 -5.602 1.00 20.23 H new ATOM 0 HD2 HIS A 5 -2.609 -0.845 -1.711 1.00 54.45 H new ATOM 0 HE1 HIS A 5 -6.041 0.906 -3.485 1.00 73.34 H new ATOM 0 HE2 HIS A 5 -4.748 0.591 -1.315 1.00 54.51 H new ATOM 112 N ILE A 6 -1.743 -4.375 -6.458 1.00 65.42 N ATOM 113 CA ILE A 6 -1.747 -4.925 -7.808 1.00 51.13 C ATOM 114 C ILE A 6 -1.971 -6.433 -7.787 1.00 65.22 C ATOM 115 O ILE A 6 -2.579 -6.994 -8.699 1.00 1.33 O ATOM 116 CB ILE A 6 -0.428 -4.623 -8.543 1.00 41.15 C ATOM 117 CG1 ILE A 6 -0.512 -5.087 -9.999 1.00 51.00 C ATOM 118 CG2 ILE A 6 0.739 -5.294 -7.835 1.00 1.24 C ATOM 119 CD1 ILE A 6 -1.815 -4.721 -10.675 1.00 63.35 C ATOM 0 H ILE A 6 -0.894 -4.568 -5.927 1.00 65.42 H new ATOM 0 HA ILE A 6 -2.568 -4.446 -8.341 1.00 51.13 H new ATOM 0 HB ILE A 6 -0.263 -3.546 -8.533 1.00 41.15 H new ATOM 0 HG12 ILE A 6 0.314 -4.650 -10.560 1.00 51.00 H new ATOM 0 HG13 ILE A 6 -0.385 -6.169 -10.035 1.00 51.00 H new ATOM 0 HG21 ILE A 6 1.664 -5.071 -8.367 1.00 1.24 H new ATOM 0 HG22 ILE A 6 0.808 -4.920 -6.813 1.00 1.24 H new ATOM 0 HG23 ILE A 6 0.582 -6.372 -7.817 1.00 1.24 H new ATOM 0 HD11 ILE A 6 -1.805 -5.081 -11.704 1.00 63.35 H new ATOM 0 HD12 ILE A 6 -2.645 -5.180 -10.138 1.00 63.35 H new ATOM 0 HD13 ILE A 6 -1.935 -3.638 -10.671 1.00 63.35 H new ATOM 131 N SER A 7 -1.476 -7.085 -6.740 1.00 4.44 N ATOM 132 CA SER A 7 -1.619 -8.529 -6.600 1.00 13.00 C ATOM 133 C SER A 7 -3.072 -8.952 -6.798 1.00 22.02 C ATOM 134 O SER A 7 -3.356 -9.927 -7.493 1.00 3.21 O ATOM 135 CB SER A 7 -1.128 -8.981 -5.224 1.00 25.04 C ATOM 136 OG SER A 7 -1.644 -10.258 -4.891 1.00 55.14 O ATOM 0 H SER A 7 -0.972 -6.635 -5.976 1.00 4.44 H new ATOM 0 HA SER A 7 -1.011 -9.006 -7.369 1.00 13.00 H new ATOM 0 HB2 SER A 7 -0.038 -9.012 -5.216 1.00 25.04 H new ATOM 0 HB3 SER A 7 -1.432 -8.255 -4.470 1.00 25.04 H new ATOM 0 HG SER A 7 -1.314 -10.524 -4.008 1.00 55.14 H new ATOM 142 N GLU A 8 -3.987 -8.211 -6.181 1.00 2.12 N ATOM 143 CA GLU A 8 -5.410 -8.510 -6.288 1.00 40.52 C ATOM 144 C GLU A 8 -5.971 -8.013 -7.617 1.00 54.52 C ATOM 145 O GLU A 8 -6.849 -8.643 -8.206 1.00 13.02 O ATOM 146 CB GLU A 8 -6.177 -7.872 -5.128 1.00 4.23 C ATOM 147 CG GLU A 8 -7.683 -8.043 -5.227 1.00 12.45 C ATOM 148 CD GLU A 8 -8.433 -6.742 -5.015 1.00 0.32 C ATOM 149 OE1 GLU A 8 -9.175 -6.641 -4.015 1.00 70.42 O ATOM 150 OE2 GLU A 8 -8.278 -5.825 -5.848 1.00 53.30 O ATOM 0 H GLU A 8 -3.768 -7.400 -5.602 1.00 2.12 H new ATOM 0 HA GLU A 8 -5.532 -9.592 -6.243 1.00 40.52 H new ATOM 0 HB2 GLU A 8 -5.831 -8.309 -4.191 1.00 4.23 H new ATOM 0 HB3 GLU A 8 -5.942 -6.808 -5.090 1.00 4.23 H new ATOM 0 HG2 GLU A 8 -7.935 -8.448 -6.207 1.00 12.45 H new ATOM 0 HG3 GLU A 8 -8.012 -8.772 -4.487 1.00 12.45 H new ATOM 157 N GLN A 9 -5.458 -6.878 -8.082 1.00 73.14 N ATOM 158 CA GLN A 9 -5.909 -6.296 -9.341 1.00 13.22 C ATOM 159 C GLN A 9 -5.482 -7.158 -10.524 1.00 33.42 C ATOM 160 O GLN A 9 -6.319 -7.638 -11.290 1.00 50.44 O ATOM 161 CB GLN A 9 -5.353 -4.880 -9.500 1.00 52.31 C ATOM 162 CG GLN A 9 -6.394 -3.864 -9.943 1.00 2.32 C ATOM 163 CD GLN A 9 -6.780 -2.903 -8.835 1.00 64.13 C ATOM 164 OE1 GLN A 9 -5.920 -2.366 -8.136 1.00 30.42 O ATOM 165 NE2 GLN A 9 -8.078 -2.681 -8.670 1.00 52.51 N ATOM 0 H GLN A 9 -4.731 -6.344 -7.606 1.00 73.14 H new ATOM 0 HA GLN A 9 -6.998 -6.252 -9.322 1.00 13.22 H new ATOM 0 HB2 GLN A 9 -4.924 -4.558 -8.551 1.00 52.31 H new ATOM 0 HB3 GLN A 9 -4.541 -4.897 -10.227 1.00 52.31 H new ATOM 0 HG2 GLN A 9 -6.007 -3.299 -10.791 1.00 2.32 H new ATOM 0 HG3 GLN A 9 -7.284 -4.389 -10.290 1.00 2.32 H new ATOM 0 HE21 GLN A 9 -8.756 -3.148 -9.272 1.00 52.51 H new ATOM 0 HE22 GLN A 9 -8.398 -2.044 -7.941 1.00 52.51 H new ATOM 174 N LEU A 10 -4.176 -7.352 -10.667 1.00 60.41 N ATOM 175 CA LEU A 10 -3.637 -8.158 -11.758 1.00 11.44 C ATOM 176 C LEU A 10 -4.327 -9.517 -11.823 1.00 43.43 C ATOM 177 O LEU A 10 -4.408 -10.131 -12.887 1.00 35.42 O ATOM 178 CB LEU A 10 -2.129 -8.346 -11.582 1.00 33.11 C ATOM 179 CG LEU A 10 -1.694 -9.195 -10.387 1.00 63.43 C ATOM 180 CD1 LEU A 10 -1.626 -10.665 -10.773 1.00 52.23 C ATOM 181 CD2 LEU A 10 -0.350 -8.719 -9.856 1.00 65.32 C ATOM 0 H LEU A 10 -3.470 -6.963 -10.042 1.00 60.41 H new ATOM 0 HA LEU A 10 -3.824 -7.631 -12.694 1.00 11.44 H new ATOM 0 HB2 LEU A 10 -1.731 -8.801 -12.489 1.00 33.11 H new ATOM 0 HB3 LEU A 10 -1.669 -7.362 -11.490 1.00 33.11 H new ATOM 0 HG LEU A 10 -2.436 -9.082 -9.596 1.00 63.43 H new ATOM 0 HD11 LEU A 10 -1.315 -11.254 -9.910 1.00 52.23 H new ATOM 0 HD12 LEU A 10 -2.609 -11.000 -11.105 1.00 52.23 H new ATOM 0 HD13 LEU A 10 -0.906 -10.796 -11.581 1.00 52.23 H new ATOM 0 HD21 LEU A 10 -0.056 -9.334 -9.006 1.00 65.32 H new ATOM 0 HD22 LEU A 10 0.401 -8.802 -10.641 1.00 65.32 H new ATOM 0 HD23 LEU A 10 -0.431 -7.679 -9.540 1.00 65.32 H new ATOM 193 N ARG A 11 -4.823 -9.978 -10.680 1.00 70.43 N ATOM 194 CA ARG A 11 -5.507 -11.264 -10.608 1.00 63.03 C ATOM 195 C ARG A 11 -6.849 -11.207 -11.331 1.00 54.00 C ATOM 196 O ARG A 11 -7.222 -12.139 -12.044 1.00 21.02 O ATOM 197 CB ARG A 11 -5.718 -11.672 -9.149 1.00 62.52 C ATOM 198 CG ARG A 11 -6.645 -12.865 -8.979 1.00 0.35 C ATOM 199 CD ARG A 11 -6.073 -13.879 -8.001 1.00 34.43 C ATOM 200 NE ARG A 11 -7.049 -14.907 -7.645 1.00 42.43 N ATOM 201 CZ ARG A 11 -6.913 -15.721 -6.604 1.00 44.34 C ATOM 202 NH1 ARG A 11 -5.847 -15.627 -5.820 1.00 75.35 N ATOM 203 NH2 ARG A 11 -7.844 -16.630 -6.346 1.00 25.23 N ATOM 0 H ARG A 11 -4.764 -9.481 -9.791 1.00 70.43 H new ATOM 0 HA ARG A 11 -4.881 -12.009 -11.099 1.00 63.03 H new ATOM 0 HB2 ARG A 11 -4.752 -11.907 -8.703 1.00 62.52 H new ATOM 0 HB3 ARG A 11 -6.126 -10.824 -8.599 1.00 62.52 H new ATOM 0 HG2 ARG A 11 -7.618 -12.524 -8.624 1.00 0.35 H new ATOM 0 HG3 ARG A 11 -6.808 -13.342 -9.946 1.00 0.35 H new ATOM 0 HD2 ARG A 11 -5.194 -14.350 -8.440 1.00 34.43 H new ATOM 0 HD3 ARG A 11 -5.742 -13.365 -7.098 1.00 34.43 H new ATOM 0 HE ARG A 11 -7.880 -15.005 -8.228 1.00 42.43 H new ATOM 0 HH11 ARG A 11 -5.130 -14.929 -6.016 1.00 75.35 H new ATOM 0 HH12 ARG A 11 -5.745 -16.253 -5.021 1.00 75.35 H new ATOM 0 HH21 ARG A 11 -8.665 -16.704 -6.947 1.00 25.23 H new ATOM 0 HH22 ARG A 11 -7.739 -17.255 -5.547 1.00 25.23 H new ATOM 217 N ARG A 12 -7.571 -10.107 -11.141 1.00 74.52 N ATOM 218 CA ARG A 12 -8.873 -9.930 -11.773 1.00 51.33 C ATOM 219 C ARG A 12 -8.722 -9.702 -13.275 1.00 20.54 C ATOM 220 O ARG A 12 -8.479 -10.641 -14.033 1.00 64.21 O ATOM 221 CB ARG A 12 -9.614 -8.751 -11.140 1.00 54.34 C ATOM 222 CG ARG A 12 -10.171 -9.052 -9.759 1.00 33.43 C ATOM 223 CD ARG A 12 -11.599 -9.571 -9.834 1.00 41.44 C ATOM 224 NE ARG A 12 -12.579 -8.503 -9.656 1.00 51.34 N ATOM 225 CZ ARG A 12 -12.772 -7.866 -8.507 1.00 22.25 C ATOM 226 NH1 ARG A 12 -12.055 -8.188 -7.439 1.00 31.15 N ATOM 227 NH2 ARG A 12 -13.683 -6.905 -8.423 1.00 42.04 N ATOM 0 H ARG A 12 -7.277 -9.326 -10.555 1.00 74.52 H new ATOM 0 HA ARG A 12 -9.452 -10.841 -11.617 1.00 51.33 H new ATOM 0 HB2 ARG A 12 -8.935 -7.901 -11.071 1.00 54.34 H new ATOM 0 HB3 ARG A 12 -10.432 -8.453 -11.795 1.00 54.34 H new ATOM 0 HG2 ARG A 12 -9.540 -9.790 -9.264 1.00 33.43 H new ATOM 0 HG3 ARG A 12 -10.143 -8.149 -9.149 1.00 33.43 H new ATOM 0 HD2 ARG A 12 -11.759 -10.053 -10.798 1.00 41.44 H new ATOM 0 HD3 ARG A 12 -11.749 -10.332 -9.068 1.00 41.44 H new ATOM 0 HE ARG A 12 -13.147 -8.231 -10.459 1.00 51.34 H new ATOM 0 HH11 ARG A 12 -11.354 -8.926 -7.499 1.00 31.15 H new ATOM 0 HH12 ARG A 12 -12.205 -7.697 -6.557 1.00 31.15 H new ATOM 0 HH21 ARG A 12 -14.237 -6.654 -9.242 1.00 42.04 H new ATOM 0 HH22 ARG A 12 -13.830 -6.417 -7.539 1.00 42.04 H new ATOM 241 N ARG A 13 -8.868 -8.451 -13.696 1.00 54.41 N ATOM 242 CA ARG A 13 -8.750 -8.101 -15.106 1.00 50.54 C ATOM 243 C ARG A 13 -7.683 -7.029 -15.313 1.00 34.11 C ATOM 244 O ARG A 13 -7.175 -6.850 -16.420 1.00 33.01 O ATOM 245 CB ARG A 13 -10.094 -7.608 -15.646 1.00 70.01 C ATOM 246 CG ARG A 13 -10.571 -6.316 -15.004 1.00 54.54 C ATOM 247 CD ARG A 13 -12.083 -6.301 -14.838 1.00 61.22 C ATOM 248 NE ARG A 13 -12.768 -5.985 -16.089 1.00 0.35 N ATOM 249 CZ ARG A 13 -14.082 -6.091 -16.254 1.00 3.00 C ATOM 250 NH1 ARG A 13 -14.848 -6.503 -15.253 1.00 50.15 N ATOM 251 NH2 ARG A 13 -14.631 -5.784 -17.422 1.00 75.41 N ATOM 0 H ARG A 13 -9.068 -7.662 -13.081 1.00 54.41 H new ATOM 0 HA ARG A 13 -8.453 -8.996 -15.652 1.00 50.54 H new ATOM 0 HB2 ARG A 13 -10.011 -7.460 -16.723 1.00 70.01 H new ATOM 0 HB3 ARG A 13 -10.845 -8.382 -15.488 1.00 70.01 H new ATOM 0 HG2 ARG A 13 -10.096 -6.195 -14.030 1.00 54.54 H new ATOM 0 HG3 ARG A 13 -10.263 -5.469 -15.616 1.00 54.54 H new ATOM 0 HD2 ARG A 13 -12.418 -7.274 -14.477 1.00 61.22 H new ATOM 0 HD3 ARG A 13 -12.357 -5.568 -14.079 1.00 61.22 H new ATOM 0 HE ARG A 13 -12.207 -5.666 -16.879 1.00 0.35 H new ATOM 0 HH11 ARG A 13 -14.429 -6.739 -14.354 1.00 50.15 H new ATOM 0 HH12 ARG A 13 -15.857 -6.583 -15.382 1.00 50.15 H new ATOM 0 HH21 ARG A 13 -14.044 -5.467 -18.194 1.00 75.41 H new ATOM 0 HH22 ARG A 13 -15.640 -5.865 -17.548 1.00 75.41 H new ATOM 265 N ASP A 14 -7.350 -6.320 -14.241 1.00 2.45 N ATOM 266 CA ASP A 14 -6.343 -5.266 -14.304 1.00 34.05 C ATOM 267 C ASP A 14 -4.938 -5.858 -14.326 1.00 24.03 C ATOM 268 O ASP A 14 -4.113 -5.557 -13.462 1.00 72.43 O ATOM 269 CB ASP A 14 -6.492 -4.318 -13.113 1.00 0.51 C ATOM 270 CG ASP A 14 -7.497 -3.213 -13.374 1.00 72.24 C ATOM 271 OD1 ASP A 14 -8.556 -3.503 -13.970 1.00 60.03 O ATOM 272 OD2 ASP A 14 -7.226 -2.059 -12.982 1.00 64.34 O ATOM 0 H ASP A 14 -7.762 -6.455 -13.318 1.00 2.45 H new ATOM 0 HA ASP A 14 -6.496 -4.705 -15.226 1.00 34.05 H new ATOM 0 HB2 ASP A 14 -6.802 -4.887 -12.236 1.00 0.51 H new ATOM 0 HB3 ASP A 14 -5.523 -3.876 -12.881 1.00 0.51 H new ATOM 277 N ARG A 15 -4.672 -6.701 -15.318 1.00 21.42 N ATOM 278 CA ARG A 15 -3.367 -7.337 -15.451 1.00 62.50 C ATOM 279 C ARG A 15 -2.355 -6.378 -16.070 1.00 41.31 C ATOM 280 O ARG A 15 -1.776 -6.661 -17.120 1.00 11.11 O ATOM 281 CB ARG A 15 -3.476 -8.601 -16.306 1.00 75.22 C ATOM 282 CG ARG A 15 -4.059 -8.353 -17.688 1.00 12.12 C ATOM 283 CD ARG A 15 -3.412 -9.247 -18.734 1.00 53.11 C ATOM 284 NE ARG A 15 -4.375 -10.159 -19.346 1.00 53.40 N ATOM 285 CZ ARG A 15 -5.347 -9.763 -20.161 1.00 11.34 C ATOM 286 NH1 ARG A 15 -5.484 -8.478 -20.460 1.00 22.32 N ATOM 287 NH2 ARG A 15 -6.184 -10.653 -20.678 1.00 53.41 N ATOM 0 H ARG A 15 -5.343 -6.959 -16.042 1.00 21.42 H new ATOM 0 HA ARG A 15 -3.021 -7.610 -14.454 1.00 62.50 H new ATOM 0 HB2 ARG A 15 -2.486 -9.044 -16.413 1.00 75.22 H new ATOM 0 HB3 ARG A 15 -4.096 -9.330 -15.785 1.00 75.22 H new ATOM 0 HG2 ARG A 15 -5.134 -8.533 -17.668 1.00 12.12 H new ATOM 0 HG3 ARG A 15 -3.916 -7.308 -17.962 1.00 12.12 H new ATOM 0 HD2 ARG A 15 -2.956 -8.629 -19.507 1.00 53.11 H new ATOM 0 HD3 ARG A 15 -2.610 -9.823 -18.273 1.00 53.11 H new ATOM 0 HE ARG A 15 -4.297 -11.154 -19.136 1.00 53.40 H new ATOM 0 HH11 ARG A 15 -4.842 -7.791 -20.064 1.00 22.32 H new ATOM 0 HH12 ARG A 15 -6.231 -8.177 -21.086 1.00 22.32 H new ATOM 0 HH21 ARG A 15 -6.082 -11.642 -20.450 1.00 53.41 H new ATOM 0 HH22 ARG A 15 -6.930 -10.348 -21.303 1.00 53.41 H new ATOM 301 N LEU A 16 -2.147 -5.242 -15.414 1.00 2.42 N ATOM 302 CA LEU A 16 -1.205 -4.239 -15.900 1.00 10.15 C ATOM 303 C LEU A 16 0.151 -4.868 -16.205 1.00 55.12 C ATOM 304 O LEU A 16 0.881 -4.397 -17.076 1.00 41.13 O ATOM 305 CB LEU A 16 -1.041 -3.122 -14.867 1.00 22.41 C ATOM 306 CG LEU A 16 0.070 -3.321 -13.835 1.00 0.30 C ATOM 307 CD1 LEU A 16 1.396 -2.804 -14.372 1.00 13.12 C ATOM 308 CD2 LEU A 16 -0.286 -2.626 -12.528 1.00 64.15 C ATOM 0 H LEU A 16 -2.618 -4.992 -14.544 1.00 2.42 H new ATOM 0 HA LEU A 16 -1.605 -3.817 -16.822 1.00 10.15 H new ATOM 0 HB2 LEU A 16 -0.854 -2.188 -15.397 1.00 22.41 H new ATOM 0 HB3 LEU A 16 -1.986 -3.003 -14.336 1.00 22.41 H new ATOM 0 HG LEU A 16 0.172 -4.389 -13.640 1.00 0.30 H new ATOM 0 HD11 LEU A 16 2.175 -2.954 -13.624 1.00 13.12 H new ATOM 0 HD12 LEU A 16 1.657 -3.346 -15.281 1.00 13.12 H new ATOM 0 HD13 LEU A 16 1.308 -1.741 -14.596 1.00 13.12 H new ATOM 0 HD21 LEU A 16 0.515 -2.778 -11.805 1.00 64.15 H new ATOM 0 HD22 LEU A 16 -0.416 -1.559 -12.707 1.00 64.15 H new ATOM 0 HD23 LEU A 16 -1.213 -3.043 -12.135 1.00 64.15 H new ATOM 320 N GLN A 17 0.478 -5.935 -15.484 1.00 20.21 N ATOM 321 CA GLN A 17 1.745 -6.629 -15.680 1.00 23.34 C ATOM 322 C GLN A 17 1.956 -6.973 -17.150 1.00 60.34 C ATOM 323 O GLN A 17 2.995 -6.656 -17.729 1.00 50.35 O ATOM 324 CB GLN A 17 1.789 -7.903 -14.834 1.00 70.43 C ATOM 325 CG GLN A 17 3.166 -8.210 -14.267 1.00 35.21 C ATOM 326 CD GLN A 17 3.104 -8.785 -12.866 1.00 23.24 C ATOM 327 OE1 GLN A 17 2.768 -8.086 -11.909 1.00 62.03 O ATOM 328 NE2 GLN A 17 3.429 -10.066 -12.736 1.00 64.23 N ATOM 0 H GLN A 17 -0.116 -6.338 -14.759 1.00 20.21 H new ATOM 0 HA GLN A 17 2.548 -5.963 -15.363 1.00 23.34 H new ATOM 0 HB2 GLN A 17 1.080 -7.808 -14.012 1.00 70.43 H new ATOM 0 HB3 GLN A 17 1.460 -8.745 -15.443 1.00 70.43 H new ATOM 0 HG2 GLN A 17 3.676 -8.915 -14.923 1.00 35.21 H new ATOM 0 HG3 GLN A 17 3.762 -7.297 -14.255 1.00 35.21 H new ATOM 0 HE21 GLN A 17 3.702 -10.609 -13.555 1.00 64.23 H new ATOM 0 HE22 GLN A 17 3.406 -10.507 -11.817 1.00 64.23 H new ATOM 337 N ARG A 18 0.964 -7.624 -17.749 1.00 31.53 N ATOM 338 CA ARG A 18 1.042 -8.013 -19.152 1.00 34.03 C ATOM 339 C ARG A 18 0.802 -6.812 -20.062 1.00 62.34 C ATOM 340 O ARG A 18 1.265 -6.785 -21.202 1.00 42.53 O ATOM 341 CB ARG A 18 0.020 -9.110 -19.457 1.00 14.34 C ATOM 342 CG ARG A 18 0.069 -10.276 -18.483 1.00 13.32 C ATOM 343 CD ARG A 18 1.315 -11.122 -18.689 1.00 43.22 C ATOM 344 NE ARG A 18 2.377 -10.771 -17.749 1.00 74.23 N ATOM 345 CZ ARG A 18 3.588 -11.315 -17.773 1.00 22.24 C ATOM 346 NH1 ARG A 18 3.890 -12.230 -18.684 1.00 4.14 N ATOM 347 NH2 ARG A 18 4.501 -10.944 -16.884 1.00 33.04 N ATOM 0 H ARG A 18 0.097 -7.893 -17.284 1.00 31.53 H new ATOM 0 HA ARG A 18 2.044 -8.397 -19.342 1.00 34.03 H new ATOM 0 HB2 ARG A 18 -0.980 -8.677 -19.442 1.00 14.34 H new ATOM 0 HB3 ARG A 18 0.191 -9.484 -20.467 1.00 14.34 H new ATOM 0 HG2 ARG A 18 0.049 -9.898 -17.461 1.00 13.32 H new ATOM 0 HG3 ARG A 18 -0.818 -10.896 -18.611 1.00 13.32 H new ATOM 0 HD2 ARG A 18 1.061 -12.176 -18.572 1.00 43.22 H new ATOM 0 HD3 ARG A 18 1.676 -10.992 -19.709 1.00 43.22 H new ATOM 0 HE ARG A 18 2.177 -10.070 -17.036 1.00 74.23 H new ATOM 0 HH11 ARG A 18 3.191 -12.518 -19.369 1.00 4.14 H new ATOM 0 HH12 ARG A 18 4.821 -12.646 -18.700 1.00 4.14 H new ATOM 0 HH21 ARG A 18 4.273 -10.240 -16.182 1.00 33.04 H new ATOM 0 HH22 ARG A 18 5.431 -11.362 -16.903 1.00 33.04 H new ATOM 361 N GLN A 19 0.076 -5.824 -19.551 1.00 1.41 N ATOM 362 CA GLN A 19 -0.226 -4.621 -20.319 1.00 25.51 C ATOM 363 C GLN A 19 1.045 -3.829 -20.611 1.00 74.55 C ATOM 364 O GLN A 19 1.364 -3.555 -21.768 1.00 13.53 O ATOM 365 CB GLN A 19 -1.225 -3.745 -19.562 1.00 44.52 C ATOM 366 CG GLN A 19 -2.256 -3.082 -20.462 1.00 3.04 C ATOM 367 CD GLN A 19 -3.664 -3.185 -19.910 1.00 21.52 C ATOM 368 OE1 GLN A 19 -4.101 -2.339 -19.129 1.00 61.32 O ATOM 369 NE2 GLN A 19 -4.383 -4.226 -20.314 1.00 32.15 N ATOM 0 H GLN A 19 -0.314 -5.832 -18.609 1.00 1.41 H new ATOM 0 HA GLN A 19 -0.668 -4.926 -21.267 1.00 25.51 H new ATOM 0 HB2 GLN A 19 -1.741 -4.354 -18.820 1.00 44.52 H new ATOM 0 HB3 GLN A 19 -0.680 -2.974 -19.018 1.00 44.52 H new ATOM 0 HG2 GLN A 19 -1.997 -2.031 -20.592 1.00 3.04 H new ATOM 0 HG3 GLN A 19 -2.222 -3.544 -21.449 1.00 3.04 H new ATOM 0 HE21 GLN A 19 -3.981 -4.903 -20.962 1.00 32.15 H new ATOM 0 HE22 GLN A 19 -5.338 -4.349 -19.976 1.00 32.15 H new ATOM 378 N ALA A 20 1.765 -3.465 -19.556 1.00 23.41 N ATOM 379 CA ALA A 20 3.001 -2.706 -19.700 1.00 24.42 C ATOM 380 C ALA A 20 2.739 -1.346 -20.337 1.00 2.13 C ATOM 381 O ALA A 20 1.820 -0.630 -19.938 1.00 0.24 O ATOM 382 CB ALA A 20 4.010 -3.492 -20.525 1.00 10.02 C ATOM 0 H ALA A 20 1.514 -3.683 -18.592 1.00 23.41 H new ATOM 0 HA ALA A 20 3.413 -2.538 -18.705 1.00 24.42 H new ATOM 0 HB1 ALA A 20 4.928 -2.913 -20.625 1.00 10.02 H new ATOM 0 HB2 ALA A 20 4.229 -4.437 -20.028 1.00 10.02 H new ATOM 0 HB3 ALA A 20 3.596 -3.689 -21.514 1.00 10.02 H new TER 388 ALA A 20