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+ -125:sc= 0 (180deg=-0.163) 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 85:sc= 1.19 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) 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=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.603 -2.180 -1.905 1.00 35.13 N ATOM 2 CA ARG A 1 3.588 -1.136 -1.982 1.00 33.24 C ATOM 3 C ARG A 1 2.512 -1.498 -3.001 1.00 51.14 C ATOM 4 O ARG A 1 1.368 -1.775 -2.640 1.00 2.12 O ATOM 5 CB ARG A 1 4.229 0.202 -2.354 1.00 21.23 C ATOM 6 CG ARG A 1 5.012 0.839 -1.217 1.00 64.35 C ATOM 7 CD ARG A 1 4.541 2.258 -0.944 1.00 5.55 C ATOM 8 NE ARG A 1 5.599 3.084 -0.367 1.00 10.22 N ATOM 9 CZ ARG A 1 5.953 3.036 0.913 1.00 45.45 C ATOM 10 NH1 ARG A 1 5.338 2.207 1.744 1.00 63.32 N ATOM 11 NH2 ARG A 1 6.926 3.819 1.363 1.00 53.44 N ATOM 0 H1 ARG A 1 4.698 -2.500 -0.920 1.00 35.13 H new ATOM 0 H2 ARG A 1 4.322 -2.982 -2.504 1.00 35.13 H new ATOM 0 H3 ARG A 1 5.514 -1.803 -2.236 1.00 35.13 H new ATOM 0 HA ARG A 1 3.120 -1.046 -1.002 1.00 33.24 H new ATOM 0 HB2 ARG A 1 4.895 0.052 -3.204 1.00 21.23 H new ATOM 0 HB3 ARG A 1 3.449 0.891 -2.678 1.00 21.23 H new ATOM 0 HG2 ARG A 1 4.900 0.237 -0.315 1.00 64.35 H new ATOM 0 HG3 ARG A 1 6.073 0.848 -1.465 1.00 64.35 H new ATOM 0 HD2 ARG A 1 4.194 2.710 -1.873 1.00 5.55 H new ATOM 0 HD3 ARG A 1 3.689 2.233 -0.264 1.00 5.55 H new ATOM 0 HE ARG A 1 6.093 3.733 -0.980 1.00 10.22 H new ATOM 0 HH11 ARG A 1 4.590 1.603 1.402 1.00 63.32 H new ATOM 0 HH12 ARG A 1 5.612 2.173 2.726 1.00 63.32 H new ATOM 0 HH21 ARG A 1 7.402 4.458 0.726 1.00 53.44 H new ATOM 0 HH22 ARG A 1 7.197 3.782 2.346 1.00 53.44 H new ATOM 25 N TRP A 2 2.886 -1.492 -4.275 1.00 64.45 N ATOM 26 CA TRP A 2 1.953 -1.819 -5.348 1.00 23.43 C ATOM 27 C TRP A 2 1.604 -3.303 -5.331 1.00 73.34 C ATOM 28 O TRP A 2 0.607 -3.723 -5.920 1.00 64.53 O ATOM 29 CB TRP A 2 2.549 -1.438 -6.704 1.00 12.21 C ATOM 30 CG TRP A 2 1.618 -1.686 -7.852 1.00 40.22 C ATOM 31 CD1 TRP A 2 1.699 -2.694 -8.770 1.00 32.23 C ATOM 32 CD2 TRP A 2 0.468 -0.910 -8.206 1.00 11.00 C ATOM 33 NE1 TRP A 2 0.668 -2.592 -9.673 1.00 1.14 N ATOM 34 CE2 TRP A 2 -0.102 -1.506 -9.348 1.00 64.31 C ATOM 35 CE3 TRP A 2 -0.138 0.229 -7.668 1.00 64.21 C ATOM 36 CZ2 TRP A 2 -1.245 -1.000 -9.960 1.00 12.10 C ATOM 37 CZ3 TRP A 2 -1.272 0.730 -8.277 1.00 13.33 C ATOM 38 CH2 TRP A 2 -1.817 0.116 -9.412 1.00 51.13 C ATOM 0 H TRP A 2 3.829 -1.264 -4.591 1.00 64.45 H new ATOM 0 HA TRP A 2 1.039 -1.248 -5.188 1.00 23.43 H new ATOM 0 HB2 TRP A 2 2.823 -0.383 -6.689 1.00 12.21 H new ATOM 0 HB3 TRP A 2 3.467 -2.004 -6.861 1.00 12.21 H new ATOM 0 HD1 TRP A 2 2.461 -3.459 -8.784 1.00 32.23 H new ATOM 0 HE1 TRP A 2 0.503 -3.222 -10.458 1.00 1.14 H new ATOM 0 HE3 TRP A 2 0.273 0.709 -6.792 1.00 64.21 H new ATOM 0 HZ2 TRP A 2 -1.666 -1.471 -10.836 1.00 12.10 H new ATOM 0 HZ3 TRP A 2 -1.747 1.611 -7.871 1.00 13.33 H new ATOM 0 HH2 TRP A 2 -2.706 0.531 -9.863 1.00 51.13 H new ATOM 49 N LYS A 3 2.429 -4.094 -4.654 1.00 10.24 N ATOM 50 CA LYS A 3 2.207 -5.532 -4.559 1.00 14.31 C ATOM 51 C LYS A 3 0.848 -5.832 -3.935 1.00 75.20 C ATOM 52 O LYS A 3 0.171 -6.783 -4.327 1.00 54.22 O ATOM 53 CB LYS A 3 3.315 -6.187 -3.732 1.00 3.31 C ATOM 54 CG LYS A 3 3.208 -5.909 -2.242 1.00 74.45 C ATOM 55 CD LYS A 3 4.317 -6.598 -1.465 1.00 41.05 C ATOM 56 CE LYS A 3 3.759 -7.592 -0.459 1.00 34.11 C ATOM 57 NZ LYS A 3 4.755 -8.639 -0.102 1.00 24.22 N ATOM 0 H LYS A 3 3.259 -3.763 -4.162 1.00 10.24 H new ATOM 0 HA LYS A 3 2.224 -5.944 -5.568 1.00 14.31 H new ATOM 0 HB2 LYS A 3 3.289 -7.264 -3.895 1.00 3.31 H new ATOM 0 HB3 LYS A 3 4.282 -5.833 -4.090 1.00 3.31 H new ATOM 0 HG2 LYS A 3 3.254 -4.834 -2.067 1.00 74.45 H new ATOM 0 HG3 LYS A 3 2.240 -6.250 -1.876 1.00 74.45 H new ATOM 0 HD2 LYS A 3 4.981 -7.114 -2.158 1.00 41.05 H new ATOM 0 HD3 LYS A 3 4.917 -5.851 -0.945 1.00 41.05 H new ATOM 0 HE2 LYS A 3 3.451 -7.062 0.442 1.00 34.11 H new ATOM 0 HE3 LYS A 3 2.868 -8.065 -0.872 1.00 34.11 H new ATOM 0 HZ1 LYS A 3 4.336 -9.297 0.586 1.00 24.22 H new ATOM 0 HZ2 LYS A 3 5.031 -9.162 -0.958 1.00 24.22 H new ATOM 0 HZ3 LYS A 3 5.595 -8.191 0.316 1.00 24.22 H new ATOM 71 N ARG A 4 0.454 -5.015 -2.963 1.00 71.44 N ATOM 72 CA ARG A 4 -0.825 -5.194 -2.286 1.00 64.20 C ATOM 73 C ARG A 4 -1.975 -4.694 -3.155 1.00 61.21 C ATOM 74 O ARG A 4 -3.097 -5.194 -3.067 1.00 23.54 O ATOM 75 CB ARG A 4 -0.824 -4.455 -0.947 1.00 13.32 C ATOM 76 CG ARG A 4 -2.194 -4.379 -0.292 1.00 71.43 C ATOM 77 CD ARG A 4 -2.107 -4.605 1.209 1.00 12.10 C ATOM 78 NE ARG A 4 -3.407 -4.464 1.860 1.00 71.43 N ATOM 79 CZ ARG A 4 -3.654 -4.863 3.102 1.00 22.45 C ATOM 80 NH1 ARG A 4 -2.694 -5.424 3.825 1.00 20.21 N ATOM 81 NH2 ARG A 4 -4.863 -4.701 3.625 1.00 23.30 N ATOM 0 H ARG A 4 1.002 -4.223 -2.627 1.00 71.44 H new ATOM 0 HA ARG A 4 -0.967 -6.260 -2.105 1.00 64.20 H new ATOM 0 HB2 ARG A 4 -0.133 -4.953 -0.267 1.00 13.32 H new ATOM 0 HB3 ARG A 4 -0.447 -3.444 -1.100 1.00 13.32 H new ATOM 0 HG2 ARG A 4 -2.639 -3.404 -0.489 1.00 71.43 H new ATOM 0 HG3 ARG A 4 -2.853 -5.125 -0.736 1.00 71.43 H new ATOM 0 HD2 ARG A 4 -1.711 -5.602 1.403 1.00 12.10 H new ATOM 0 HD3 ARG A 4 -1.405 -3.893 1.643 1.00 12.10 H new ATOM 0 HE ARG A 4 -4.167 -4.035 1.331 1.00 71.43 H new ATOM 0 HH11 ARG A 4 -1.763 -5.550 3.427 1.00 20.21 H new ATOM 0 HH12 ARG A 4 -2.886 -5.730 4.779 1.00 20.21 H new ATOM 0 HH21 ARG A 4 -5.604 -4.269 3.073 1.00 23.30 H new ATOM 0 HH22 ARG A 4 -5.051 -5.008 4.579 1.00 23.30 H new ATOM 95 N HIS A 5 -1.689 -3.704 -3.994 1.00 43.23 N ATOM 96 CA HIS A 5 -2.699 -3.136 -4.880 1.00 12.14 C ATOM 97 C HIS A 5 -2.805 -3.942 -6.171 1.00 34.14 C ATOM 98 O HIS A 5 -3.792 -3.837 -6.900 1.00 31.04 O ATOM 99 CB HIS A 5 -2.365 -1.679 -5.201 1.00 14.23 C ATOM 100 CG HIS A 5 -3.393 -0.707 -4.709 1.00 10.52 C ATOM 101 ND1 HIS A 5 -3.598 -0.440 -3.371 1.00 63.14 N ATOM 102 CD2 HIS A 5 -4.276 0.066 -5.384 1.00 45.31 C ATOM 103 CE1 HIS A 5 -4.563 0.453 -3.245 1.00 43.13 C ATOM 104 NE2 HIS A 5 -4.991 0.777 -4.452 1.00 43.31 N ATOM 0 H HIS A 5 -0.766 -3.278 -4.079 1.00 43.23 H new ATOM 0 HA HIS A 5 -3.660 -3.176 -4.367 1.00 12.14 H new ATOM 0 HB2 HIS A 5 -1.400 -1.430 -4.759 1.00 14.23 H new ATOM 0 HB3 HIS A 5 -2.259 -1.568 -6.280 1.00 14.23 H new ATOM 0 HD2 HIS A 5 -4.396 0.114 -6.456 1.00 45.31 H new ATOM 0 HE1 HIS A 5 -4.938 0.851 -2.314 1.00 43.13 H new ATOM 0 HE2 HIS A 5 -5.732 1.447 -4.658 1.00 43.31 H new ATOM 112 N ILE A 6 -1.783 -4.745 -6.447 1.00 35.24 N ATOM 113 CA ILE A 6 -1.763 -5.569 -7.649 1.00 41.21 C ATOM 114 C ILE A 6 -2.073 -7.026 -7.323 1.00 15.40 C ATOM 115 O ILE A 6 -2.704 -7.729 -8.113 1.00 2.52 O ATOM 116 CB ILE A 6 -0.399 -5.493 -8.360 1.00 62.10 C ATOM 117 CG1 ILE A 6 -0.473 -6.175 -9.728 1.00 15.32 C ATOM 118 CG2 ILE A 6 0.682 -6.133 -7.502 1.00 21.04 C ATOM 119 CD1 ILE A 6 0.840 -6.777 -10.175 1.00 71.22 C ATOM 0 H ILE A 6 -0.958 -4.842 -5.855 1.00 35.24 H new ATOM 0 HA ILE A 6 -2.533 -5.177 -8.313 1.00 41.21 H new ATOM 0 HB ILE A 6 -0.143 -4.444 -8.511 1.00 62.10 H new ATOM 0 HG12 ILE A 6 -1.230 -6.959 -9.694 1.00 15.32 H new ATOM 0 HG13 ILE A 6 -0.801 -5.447 -10.470 1.00 15.32 H new ATOM 0 HG21 ILE A 6 1.640 -6.071 -8.018 1.00 21.04 H new ATOM 0 HG22 ILE A 6 0.749 -5.608 -6.549 1.00 21.04 H new ATOM 0 HG23 ILE A 6 0.433 -7.179 -7.323 1.00 21.04 H new ATOM 0 HD11 ILE A 6 0.713 -7.243 -11.152 1.00 71.22 H new ATOM 0 HD12 ILE A 6 1.595 -5.994 -10.242 1.00 71.22 H new ATOM 0 HD13 ILE A 6 1.160 -7.529 -9.453 1.00 71.22 H new ATOM 131 N SER A 7 -1.628 -7.472 -6.153 1.00 71.40 N ATOM 132 CA SER A 7 -1.857 -8.847 -5.722 1.00 44.34 C ATOM 133 C SER A 7 -3.321 -9.235 -5.899 1.00 54.12 C ATOM 134 O SER A 7 -3.632 -10.315 -6.400 1.00 64.04 O ATOM 135 CB SER A 7 -1.444 -9.020 -4.259 1.00 72.34 C ATOM 136 OG SER A 7 -0.073 -9.362 -4.153 1.00 72.51 O ATOM 0 H SER A 7 -1.107 -6.902 -5.486 1.00 71.40 H new ATOM 0 HA SER A 7 -1.248 -9.503 -6.344 1.00 44.34 H new ATOM 0 HB2 SER A 7 -1.635 -8.097 -3.712 1.00 72.34 H new ATOM 0 HB3 SER A 7 -2.053 -9.796 -3.795 1.00 72.34 H new ATOM 0 HG SER A 7 0.470 -8.546 -4.166 1.00 72.51 H new ATOM 142 N GLU A 8 -4.217 -8.345 -5.483 1.00 73.23 N ATOM 143 CA GLU A 8 -5.650 -8.595 -5.595 1.00 4.12 C ATOM 144 C GLU A 8 -6.138 -8.336 -7.017 1.00 61.12 C ATOM 145 O GLU A 8 -7.062 -8.993 -7.496 1.00 31.05 O ATOM 146 CB GLU A 8 -6.422 -7.714 -4.611 1.00 4.25 C ATOM 147 CG GLU A 8 -7.931 -7.852 -4.724 1.00 45.01 C ATOM 148 CD GLU A 8 -8.634 -6.512 -4.808 1.00 15.53 C ATOM 149 OE1 GLU A 8 -9.552 -6.375 -5.645 1.00 5.05 O ATOM 150 OE2 GLU A 8 -8.269 -5.600 -4.037 1.00 43.53 O ATOM 0 H GLU A 8 -3.977 -7.446 -5.066 1.00 73.23 H new ATOM 0 HA GLU A 8 -5.830 -9.642 -5.353 1.00 4.12 H new ATOM 0 HB2 GLU A 8 -6.118 -7.966 -3.595 1.00 4.25 H new ATOM 0 HB3 GLU A 8 -6.148 -6.672 -4.777 1.00 4.25 H new ATOM 0 HG2 GLU A 8 -8.173 -8.441 -5.609 1.00 45.01 H new ATOM 0 HG3 GLU A 8 -8.307 -8.402 -3.862 1.00 45.01 H new ATOM 157 N GLN A 9 -5.510 -7.374 -7.686 1.00 74.21 N ATOM 158 CA GLN A 9 -5.882 -7.028 -9.053 1.00 2.42 C ATOM 159 C GLN A 9 -5.463 -8.125 -10.026 1.00 10.13 C ATOM 160 O GLN A 9 -6.299 -8.709 -10.717 1.00 1.32 O ATOM 161 CB GLN A 9 -5.240 -5.699 -9.457 1.00 21.21 C ATOM 162 CG GLN A 9 -5.784 -5.132 -10.758 1.00 44.31 C ATOM 163 CD GLN A 9 -6.507 -3.814 -10.563 1.00 2.31 C ATOM 164 OE1 GLN A 9 -7.624 -3.776 -10.046 1.00 41.13 O ATOM 165 NE2 GLN A 9 -5.872 -2.723 -10.976 1.00 0.11 N ATOM 0 H GLN A 9 -4.742 -6.821 -7.304 1.00 74.21 H new ATOM 0 HA GLN A 9 -6.967 -6.927 -9.093 1.00 2.42 H new ATOM 0 HB2 GLN A 9 -5.396 -4.972 -8.660 1.00 21.21 H new ATOM 0 HB3 GLN A 9 -4.163 -5.839 -9.553 1.00 21.21 H new ATOM 0 HG2 GLN A 9 -4.962 -4.991 -11.460 1.00 44.31 H new ATOM 0 HG3 GLN A 9 -6.467 -5.853 -11.207 1.00 44.31 H new ATOM 0 HE21 GLN A 9 -4.947 -2.801 -11.399 1.00 0.11 H new ATOM 0 HE22 GLN A 9 -6.309 -1.808 -10.870 1.00 0.11 H new ATOM 174 N LEU A 10 -4.164 -8.401 -10.075 1.00 55.31 N ATOM 175 CA LEU A 10 -3.634 -9.429 -10.964 1.00 41.41 C ATOM 176 C LEU A 10 -4.387 -10.743 -10.787 1.00 72.15 C ATOM 177 O LEU A 10 -4.441 -11.567 -11.701 1.00 4.12 O ATOM 178 CB LEU A 10 -2.143 -9.642 -10.697 1.00 30.04 C ATOM 179 CG LEU A 10 -1.781 -10.198 -9.319 1.00 11.53 C ATOM 180 CD1 LEU A 10 -1.683 -11.714 -9.364 1.00 24.52 C ATOM 181 CD2 LEU A 10 -0.476 -9.591 -8.825 1.00 43.12 C ATOM 0 H LEU A 10 -3.459 -7.928 -9.510 1.00 55.31 H new ATOM 0 HA LEU A 10 -3.768 -9.091 -11.991 1.00 41.41 H new ATOM 0 HB2 LEU A 10 -1.752 -10.321 -11.455 1.00 30.04 H new ATOM 0 HB3 LEU A 10 -1.631 -8.689 -10.828 1.00 30.04 H new ATOM 0 HG LEU A 10 -2.572 -9.927 -8.620 1.00 11.53 H new ATOM 0 HD11 LEU A 10 -1.425 -12.091 -8.375 1.00 24.52 H new ATOM 0 HD12 LEU A 10 -2.641 -12.132 -9.673 1.00 24.52 H new ATOM 0 HD13 LEU A 10 -0.913 -12.008 -10.077 1.00 24.52 H new ATOM 0 HD21 LEU A 10 -0.234 -9.998 -7.843 1.00 43.12 H new ATOM 0 HD22 LEU A 10 0.325 -9.831 -9.525 1.00 43.12 H new ATOM 0 HD23 LEU A 10 -0.583 -8.509 -8.753 1.00 43.12 H new ATOM 193 N ARG A 11 -4.970 -10.931 -9.608 1.00 23.42 N ATOM 194 CA ARG A 11 -5.721 -12.145 -9.312 1.00 31.21 C ATOM 195 C ARG A 11 -6.943 -12.263 -10.219 1.00 24.22 C ATOM 196 O ARG A 11 -7.111 -13.259 -10.923 1.00 52.42 O ATOM 197 CB ARG A 11 -6.158 -12.155 -7.846 1.00 31.31 C ATOM 198 CG ARG A 11 -6.423 -13.548 -7.299 1.00 22.51 C ATOM 199 CD ARG A 11 -7.466 -13.524 -6.193 1.00 13.21 C ATOM 200 NE ARG A 11 -6.893 -13.131 -4.908 1.00 52.24 N ATOM 201 CZ ARG A 11 -7.577 -13.126 -3.769 1.00 42.35 C ATOM 202 NH1 ARG A 11 -8.851 -13.491 -3.756 1.00 13.12 N ATOM 203 NH2 ARG A 11 -6.985 -12.755 -2.641 1.00 33.21 N ATOM 0 H ARG A 11 -4.937 -10.258 -8.842 1.00 23.42 H new ATOM 0 HA ARG A 11 -5.069 -12.999 -9.496 1.00 31.21 H new ATOM 0 HB2 ARG A 11 -5.386 -11.678 -7.242 1.00 31.31 H new ATOM 0 HB3 ARG A 11 -7.062 -11.555 -7.741 1.00 31.31 H new ATOM 0 HG2 ARG A 11 -6.762 -14.198 -8.106 1.00 22.51 H new ATOM 0 HG3 ARG A 11 -5.495 -13.972 -6.916 1.00 22.51 H new ATOM 0 HD2 ARG A 11 -8.263 -12.831 -6.462 1.00 13.21 H new ATOM 0 HD3 ARG A 11 -7.919 -14.511 -6.101 1.00 13.21 H new ATOM 0 HE ARG A 11 -5.914 -12.845 -4.884 1.00 52.24 H new ATOM 0 HH11 ARG A 11 -9.309 -13.777 -4.622 1.00 13.12 H new ATOM 0 HH12 ARG A 11 -9.374 -13.486 -2.880 1.00 13.12 H new ATOM 0 HH21 ARG A 11 -6.005 -12.474 -2.648 1.00 33.21 H new ATOM 0 HH22 ARG A 11 -7.510 -12.751 -1.767 1.00 33.21 H new ATOM 217 N ARG A 12 -7.792 -11.241 -10.195 1.00 44.12 N ATOM 218 CA ARG A 12 -8.998 -11.231 -11.014 1.00 11.25 C ATOM 219 C ARG A 12 -8.680 -10.809 -12.445 1.00 75.02 C ATOM 220 O ARG A 12 -9.122 -11.445 -13.402 1.00 42.05 O ATOM 221 CB ARG A 12 -10.040 -10.286 -10.412 1.00 33.44 C ATOM 222 CG ARG A 12 -10.309 -10.536 -8.937 1.00 24.15 C ATOM 223 CD ARG A 12 -11.728 -10.146 -8.555 1.00 1.14 C ATOM 224 NE ARG A 12 -11.837 -8.726 -8.230 1.00 63.14 N ATOM 225 CZ ARG A 12 -12.950 -8.158 -7.779 1.00 62.53 C ATOM 226 NH1 ARG A 12 -14.043 -8.886 -7.599 1.00 72.45 N ATOM 227 NH2 ARG A 12 -12.970 -6.860 -7.506 1.00 73.15 N ATOM 0 H ARG A 12 -7.667 -10.410 -9.618 1.00 44.12 H new ATOM 0 HA ARG A 12 -9.403 -12.243 -11.034 1.00 11.25 H new ATOM 0 HB2 ARG A 12 -9.703 -9.257 -10.542 1.00 33.44 H new ATOM 0 HB3 ARG A 12 -10.974 -10.388 -10.965 1.00 33.44 H new ATOM 0 HG2 ARG A 12 -10.147 -11.590 -8.710 1.00 24.15 H new ATOM 0 HG3 ARG A 12 -9.600 -9.967 -8.335 1.00 24.15 H new ATOM 0 HD2 ARG A 12 -12.403 -10.382 -9.378 1.00 1.14 H new ATOM 0 HD3 ARG A 12 -12.049 -10.739 -7.699 1.00 1.14 H new ATOM 0 HE ARG A 12 -11.013 -8.138 -8.356 1.00 63.14 H new ATOM 0 HH11 ARG A 12 -14.031 -9.885 -7.807 1.00 72.45 H new ATOM 0 HH12 ARG A 12 -14.896 -8.448 -7.253 1.00 72.45 H new ATOM 0 HH21 ARG A 12 -12.130 -6.297 -7.642 1.00 73.15 H new ATOM 0 HH22 ARG A 12 -13.825 -6.425 -7.160 1.00 73.15 H new ATOM 241 N ARG A 13 -7.913 -9.733 -12.583 1.00 51.20 N ATOM 242 CA ARG A 13 -7.538 -9.225 -13.897 1.00 70.12 C ATOM 243 C ARG A 13 -6.020 -9.181 -14.050 1.00 75.02 C ATOM 244 O ARG A 13 -5.397 -8.138 -13.854 1.00 2.21 O ATOM 245 CB ARG A 13 -8.124 -7.829 -14.114 1.00 50.24 C ATOM 246 CG ARG A 13 -9.249 -7.793 -15.136 1.00 0.52 C ATOM 247 CD ARG A 13 -9.274 -6.472 -15.890 1.00 34.21 C ATOM 248 NE ARG A 13 -10.281 -5.558 -15.359 1.00 14.35 N ATOM 249 CZ ARG A 13 -10.702 -4.474 -16.001 1.00 73.13 C ATOM 250 NH1 ARG A 13 -10.206 -4.172 -17.193 1.00 51.50 N ATOM 251 NH2 ARG A 13 -11.622 -3.691 -15.452 1.00 41.23 N ATOM 0 H ARG A 13 -7.539 -9.196 -11.801 1.00 51.20 H new ATOM 0 HA ARG A 13 -7.942 -9.902 -14.650 1.00 70.12 H new ATOM 0 HB2 ARG A 13 -8.496 -7.449 -13.163 1.00 50.24 H new ATOM 0 HB3 ARG A 13 -7.329 -7.157 -14.437 1.00 50.24 H new ATOM 0 HG2 ARG A 13 -9.127 -8.614 -15.842 1.00 0.52 H new ATOM 0 HG3 ARG A 13 -10.204 -7.944 -14.633 1.00 0.52 H new ATOM 0 HD2 ARG A 13 -8.292 -6.003 -15.832 1.00 34.21 H new ATOM 0 HD3 ARG A 13 -9.475 -6.660 -16.945 1.00 34.21 H new ATOM 0 HE ARG A 13 -10.684 -5.763 -14.445 1.00 14.35 H new ATOM 0 HH11 ARG A 13 -9.500 -4.773 -17.619 1.00 51.50 H new ATOM 0 HH12 ARG A 13 -10.531 -3.339 -17.684 1.00 51.50 H new ATOM 0 HH21 ARG A 13 -12.007 -3.921 -14.536 1.00 41.23 H new ATOM 0 HH22 ARG A 13 -11.944 -2.859 -15.946 1.00 41.23 H new ATOM 265 N ASP A 14 -5.433 -10.320 -14.401 1.00 52.31 N ATOM 266 CA ASP A 14 -3.989 -10.411 -14.581 1.00 21.41 C ATOM 267 C ASP A 14 -3.542 -9.614 -15.802 1.00 63.22 C ATOM 268 O ASP A 14 -2.346 -9.447 -16.043 1.00 20.20 O ATOM 269 CB ASP A 14 -3.564 -11.873 -14.727 1.00 25.30 C ATOM 270 CG ASP A 14 -4.410 -12.624 -15.736 1.00 23.50 C ATOM 271 OD1 ASP A 14 -5.239 -13.457 -15.313 1.00 13.33 O ATOM 272 OD2 ASP A 14 -4.243 -12.380 -16.949 1.00 1.51 O ATOM 0 H ASP A 14 -5.935 -11.193 -14.566 1.00 52.31 H new ATOM 0 HA ASP A 14 -3.510 -9.987 -13.698 1.00 21.41 H new ATOM 0 HB2 ASP A 14 -2.518 -11.916 -15.031 1.00 25.30 H new ATOM 0 HB3 ASP A 14 -3.635 -12.367 -13.758 1.00 25.30 H new ATOM 277 N ARG A 15 -4.510 -9.125 -16.570 1.00 62.12 N ATOM 278 CA ARG A 15 -4.216 -8.348 -17.768 1.00 3.51 C ATOM 279 C ARG A 15 -3.252 -7.207 -17.453 1.00 22.43 C ATOM 280 O ARG A 15 -2.440 -6.816 -18.293 1.00 21.45 O ATOM 281 CB ARG A 15 -5.507 -7.787 -18.368 1.00 24.13 C ATOM 282 CG ARG A 15 -5.275 -6.836 -19.530 1.00 52.32 C ATOM 283 CD ARG A 15 -6.588 -6.381 -20.148 1.00 73.52 C ATOM 284 NE ARG A 15 -6.383 -5.656 -21.399 1.00 65.10 N ATOM 285 CZ ARG A 15 -5.943 -4.404 -21.459 1.00 13.13 C ATOM 286 NH1 ARG A 15 -5.665 -3.742 -20.344 1.00 43.23 N ATOM 287 NH2 ARG A 15 -5.781 -3.812 -22.635 1.00 55.30 N ATOM 0 H ARG A 15 -5.505 -9.253 -16.384 1.00 62.12 H new ATOM 0 HA ARG A 15 -3.744 -9.011 -18.493 1.00 3.51 H new ATOM 0 HB2 ARG A 15 -6.130 -8.615 -18.706 1.00 24.13 H new ATOM 0 HB3 ARG A 15 -6.064 -7.266 -17.589 1.00 24.13 H new ATOM 0 HG2 ARG A 15 -4.714 -5.968 -19.185 1.00 52.32 H new ATOM 0 HG3 ARG A 15 -4.666 -7.328 -20.288 1.00 52.32 H new ATOM 0 HD2 ARG A 15 -7.222 -7.249 -20.332 1.00 73.52 H new ATOM 0 HD3 ARG A 15 -7.119 -5.742 -19.442 1.00 73.52 H new ATOM 0 HE ARG A 15 -6.589 -6.137 -22.274 1.00 65.10 H new ATOM 0 HH11 ARG A 15 -5.789 -4.194 -19.438 1.00 43.23 H new ATOM 0 HH12 ARG A 15 -5.327 -2.781 -20.392 1.00 43.23 H new ATOM 0 HH21 ARG A 15 -5.994 -4.318 -23.494 1.00 55.30 H new ATOM 0 HH22 ARG A 15 -5.443 -2.851 -22.680 1.00 55.30 H new ATOM 301 N LEU A 16 -3.347 -6.678 -16.238 1.00 53.33 N ATOM 302 CA LEU A 16 -2.484 -5.582 -15.812 1.00 13.44 C ATOM 303 C LEU A 16 -1.013 -5.961 -15.950 1.00 54.04 C ATOM 304 O LEU A 16 -0.150 -5.095 -16.085 1.00 42.40 O ATOM 305 CB LEU A 16 -2.790 -5.200 -14.362 1.00 62.50 C ATOM 306 CG LEU A 16 -1.905 -5.849 -13.297 1.00 0.23 C ATOM 307 CD1 LEU A 16 -0.697 -4.974 -13.001 1.00 41.42 C ATOM 308 CD2 LEU A 16 -2.702 -6.107 -12.027 1.00 31.45 C ATOM 0 H LEU A 16 -4.013 -6.990 -15.531 1.00 53.33 H new ATOM 0 HA LEU A 16 -2.681 -4.726 -16.457 1.00 13.44 H new ATOM 0 HB2 LEU A 16 -2.705 -4.118 -14.267 1.00 62.50 H new ATOM 0 HB3 LEU A 16 -3.828 -5.458 -14.150 1.00 62.50 H new ATOM 0 HG LEU A 16 -1.550 -6.805 -13.681 1.00 0.23 H new ATOM 0 HD11 LEU A 16 -0.079 -5.452 -12.241 1.00 41.42 H new ATOM 0 HD12 LEU A 16 -0.113 -4.840 -13.912 1.00 41.42 H new ATOM 0 HD13 LEU A 16 -1.032 -4.002 -12.638 1.00 41.42 H new ATOM 0 HD21 LEU A 16 -2.057 -6.569 -11.280 1.00 31.45 H new ATOM 0 HD22 LEU A 16 -3.086 -5.163 -11.641 1.00 31.45 H new ATOM 0 HD23 LEU A 16 -3.535 -6.774 -12.249 1.00 31.45 H new ATOM 320 N GLN A 17 -0.737 -7.261 -15.919 1.00 13.33 N ATOM 321 CA GLN A 17 0.629 -7.754 -16.043 1.00 22.13 C ATOM 322 C GLN A 17 1.304 -7.182 -17.285 1.00 72.32 C ATOM 323 O GLN A 17 2.512 -6.946 -17.294 1.00 50.12 O ATOM 324 CB GLN A 17 0.639 -9.283 -16.100 1.00 52.43 C ATOM 325 CG GLN A 17 2.031 -9.886 -16.007 1.00 72.33 C ATOM 326 CD GLN A 17 2.073 -11.123 -15.132 1.00 22.22 C ATOM 327 OE1 GLN A 17 2.224 -11.031 -13.913 1.00 42.43 O ATOM 328 NE2 GLN A 17 1.940 -12.291 -15.750 1.00 13.03 N ATOM 0 H GLN A 17 -1.441 -7.991 -15.809 1.00 13.33 H new ATOM 0 HA GLN A 17 1.187 -7.427 -15.166 1.00 22.13 H new ATOM 0 HB2 GLN A 17 0.028 -9.673 -15.286 1.00 52.43 H new ATOM 0 HB3 GLN A 17 0.173 -9.607 -17.031 1.00 52.43 H new ATOM 0 HG2 GLN A 17 2.380 -10.141 -17.008 1.00 72.33 H new ATOM 0 HG3 GLN A 17 2.720 -9.141 -15.610 1.00 72.33 H new ATOM 0 HE21 GLN A 17 1.817 -12.321 -16.762 1.00 13.03 H new ATOM 0 HE22 GLN A 17 1.961 -13.158 -15.213 1.00 13.03 H new ATOM 337 N ARG A 18 0.516 -6.963 -18.332 1.00 55.15 N ATOM 338 CA ARG A 18 1.037 -6.420 -19.581 1.00 62.41 C ATOM 339 C ARG A 18 1.203 -4.906 -19.489 1.00 23.43 C ATOM 340 O ARG A 18 2.186 -4.350 -19.977 1.00 5.02 O ATOM 341 CB ARG A 18 0.106 -6.772 -20.743 1.00 64.11 C ATOM 342 CG ARG A 18 -0.081 -8.267 -20.942 1.00 61.23 C ATOM 343 CD ARG A 18 1.024 -8.857 -21.805 1.00 53.13 C ATOM 344 NE ARG A 18 0.517 -9.873 -22.724 1.00 40.21 N ATOM 345 CZ ARG A 18 1.257 -10.447 -23.666 1.00 5.03 C ATOM 346 NH1 ARG A 18 2.531 -10.107 -23.812 1.00 33.14 N ATOM 347 NH2 ARG A 18 0.725 -11.364 -24.463 1.00 55.44 N ATOM 0 H ARG A 18 -0.486 -7.153 -18.340 1.00 55.15 H new ATOM 0 HA ARG A 18 2.016 -6.865 -19.761 1.00 62.41 H new ATOM 0 HB2 ARG A 18 -0.867 -6.313 -20.570 1.00 64.11 H new ATOM 0 HB3 ARG A 18 0.504 -6.339 -21.661 1.00 64.11 H new ATOM 0 HG2 ARG A 18 -0.092 -8.766 -19.973 1.00 61.23 H new ATOM 0 HG3 ARG A 18 -1.048 -8.455 -21.409 1.00 61.23 H new ATOM 0 HD2 ARG A 18 1.504 -8.061 -22.374 1.00 53.13 H new ATOM 0 HD3 ARG A 18 1.789 -9.297 -21.165 1.00 53.13 H new ATOM 0 HE ARG A 18 -0.459 -10.157 -22.638 1.00 40.21 H new ATOM 0 HH11 ARG A 18 2.944 -9.403 -23.200 1.00 33.14 H new ATOM 0 HH12 ARG A 18 3.097 -10.549 -24.536 1.00 33.14 H new ATOM 0 HH21 ARG A 18 -0.254 -11.629 -24.353 1.00 55.44 H new ATOM 0 HH22 ARG A 18 1.295 -11.804 -25.186 1.00 55.44 H new ATOM 361 N GLN A 19 0.235 -4.247 -18.860 1.00 63.41 N ATOM 362 CA GLN A 19 0.274 -2.798 -18.705 1.00 64.03 C ATOM 363 C GLN A 19 1.441 -2.377 -17.818 1.00 0.40 C ATOM 364 O GLN A 19 2.013 -1.302 -17.997 1.00 63.03 O ATOM 365 CB GLN A 19 -1.042 -2.292 -18.112 1.00 44.44 C ATOM 366 CG GLN A 19 -1.437 -0.908 -18.602 1.00 71.04 C ATOM 367 CD GLN A 19 -0.820 0.203 -17.775 1.00 35.50 C ATOM 368 OE1 GLN A 19 -1.102 0.334 -16.583 1.00 64.13 O ATOM 369 NE2 GLN A 19 0.026 1.009 -18.404 1.00 1.52 N ATOM 0 H GLN A 19 -0.585 -4.693 -18.450 1.00 63.41 H new ATOM 0 HA GLN A 19 0.413 -2.356 -19.691 1.00 64.03 H new ATOM 0 HB2 GLN A 19 -1.837 -2.996 -18.358 1.00 44.44 H new ATOM 0 HB3 GLN A 19 -0.958 -2.274 -17.025 1.00 44.44 H new ATOM 0 HG2 GLN A 19 -1.131 -0.794 -19.642 1.00 71.04 H new ATOM 0 HG3 GLN A 19 -2.523 -0.814 -18.577 1.00 71.04 H new ATOM 0 HE21 GLN A 19 0.230 0.863 -19.393 1.00 1.52 H new ATOM 0 HE22 GLN A 19 0.472 1.775 -17.899 1.00 1.52 H new ATOM 378 N ALA A 20 1.788 -3.230 -16.860 1.00 70.12 N ATOM 379 CA ALA A 20 2.887 -2.947 -15.946 1.00 4.20 C ATOM 380 C ALA A 20 3.670 -4.214 -15.620 1.00 5.13 C ATOM 381 O ALA A 20 4.853 -4.325 -15.945 1.00 61.45 O ATOM 382 CB ALA A 20 2.361 -2.306 -14.670 1.00 61.12 C ATOM 0 H ALA A 20 1.323 -4.123 -16.697 1.00 70.12 H new ATOM 0 HA ALA A 20 3.565 -2.249 -16.437 1.00 4.20 H new ATOM 0 HB1 ALA A 20 3.193 -2.100 -13.997 1.00 61.12 H new ATOM 0 HB2 ALA A 20 1.853 -1.373 -14.914 1.00 61.12 H new ATOM 0 HB3 ALA A 20 1.660 -2.985 -14.184 1.00 61.12 H new