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+ -152:sc= 0.0163 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0496 X(o=-0.05,f=0) USER MOD Single : A 7 SER OG : rot 89:sc= 1.17 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 17 GLN : amide:sc= -1.34 X(o=-1.3,f=-1.8) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.514 0.219 0.141 1.00 52.21 N ATOM 2 CA ARG A 1 2.347 0.149 -1.053 1.00 41.34 C ATOM 3 C ARG A 1 1.511 -0.206 -2.280 1.00 1.44 C ATOM 4 O ARG A 1 0.292 -0.349 -2.191 1.00 53.12 O ATOM 5 CB ARG A 1 3.460 -0.884 -0.865 1.00 52.51 C ATOM 6 CG ARG A 1 4.858 -0.300 -0.981 1.00 4.02 C ATOM 7 CD ARG A 1 5.589 -0.336 0.352 1.00 0.24 C ATOM 8 NE ARG A 1 5.266 0.820 1.185 1.00 61.12 N ATOM 9 CZ ARG A 1 5.526 0.884 2.486 1.00 51.21 C ATOM 10 NH1 ARG A 1 6.110 -0.136 3.100 1.00 50.43 N ATOM 11 NH2 ARG A 1 5.202 1.970 3.176 1.00 51.54 N ATOM 0 H1 ARG A 1 1.937 0.883 0.821 1.00 52.21 H new ATOM 0 H2 ARG A 1 0.562 0.549 -0.118 1.00 52.21 H new ATOM 0 H3 ARG A 1 1.447 -0.724 0.574 1.00 52.21 H new ATOM 0 HA ARG A 1 2.794 1.130 -1.211 1.00 41.34 H new ATOM 0 HB2 ARG A 1 3.350 -1.350 0.114 1.00 52.51 H new ATOM 0 HB3 ARG A 1 3.342 -1.672 -1.608 1.00 52.51 H new ATOM 0 HG2 ARG A 1 5.427 -0.859 -1.724 1.00 4.02 H new ATOM 0 HG3 ARG A 1 4.795 0.729 -1.335 1.00 4.02 H new ATOM 0 HD2 ARG A 1 5.328 -1.251 0.884 1.00 0.24 H new ATOM 0 HD3 ARG A 1 6.664 -0.366 0.175 1.00 0.24 H new ATOM 0 HE ARG A 1 4.816 1.622 0.743 1.00 61.12 H new ATOM 0 HH11 ARG A 1 6.361 -0.973 2.573 1.00 50.43 H new ATOM 0 HH12 ARG A 1 6.308 -0.084 4.099 1.00 50.43 H new ATOM 0 HH21 ARG A 1 4.753 2.757 2.707 1.00 51.54 H new ATOM 0 HH22 ARG A 1 5.402 2.018 4.175 1.00 51.54 H new ATOM 25 N TRP A 2 2.175 -0.345 -3.421 1.00 61.03 N ATOM 26 CA TRP A 2 1.493 -0.683 -4.666 1.00 10.55 C ATOM 27 C TRP A 2 1.285 -2.189 -4.781 1.00 41.52 C ATOM 28 O TRP A 2 0.454 -2.653 -5.562 1.00 15.35 O ATOM 29 CB TRP A 2 2.294 -0.172 -5.865 1.00 34.13 C ATOM 30 CG TRP A 2 1.649 -0.477 -7.183 1.00 32.32 C ATOM 31 CD1 TRP A 2 1.928 -1.529 -8.008 1.00 45.11 C ATOM 32 CD2 TRP A 2 0.618 0.278 -7.828 1.00 14.14 C ATOM 33 NE1 TRP A 2 1.133 -1.473 -9.127 1.00 42.42 N ATOM 34 CE2 TRP A 2 0.320 -0.374 -9.040 1.00 73.02 C ATOM 35 CE3 TRP A 2 -0.085 1.440 -7.498 1.00 4.40 C ATOM 36 CZ2 TRP A 2 -0.648 0.100 -9.922 1.00 34.24 C ATOM 37 CZ3 TRP A 2 -1.045 1.910 -8.374 1.00 21.41 C ATOM 38 CH2 TRP A 2 -1.320 1.240 -9.574 1.00 34.14 C ATOM 0 H TRP A 2 3.184 -0.229 -3.511 1.00 61.03 H new ATOM 0 HA TRP A 2 0.516 -0.200 -4.659 1.00 10.55 H new ATOM 0 HB2 TRP A 2 2.424 0.906 -5.773 1.00 34.13 H new ATOM 0 HB3 TRP A 2 3.289 -0.616 -5.844 1.00 34.13 H new ATOM 0 HD1 TRP A 2 2.665 -2.293 -7.810 1.00 45.11 H new ATOM 0 HE1 TRP A 2 1.146 -2.141 -9.897 1.00 42.42 H new ATOM 0 HE3 TRP A 2 0.118 1.962 -6.574 1.00 4.40 H new ATOM 0 HZ2 TRP A 2 -0.861 -0.414 -10.848 1.00 34.24 H new ATOM 0 HZ3 TRP A 2 -1.592 2.808 -8.130 1.00 21.41 H new ATOM 0 HH2 TRP A 2 -2.077 1.631 -10.237 1.00 34.14 H new ATOM 49 N LYS A 3 2.045 -2.948 -4.000 1.00 24.11 N ATOM 50 CA LYS A 3 1.944 -4.403 -4.013 1.00 52.41 C ATOM 51 C LYS A 3 0.546 -4.854 -3.603 1.00 72.10 C ATOM 52 O LYS A 3 0.021 -5.836 -4.129 1.00 3.01 O ATOM 53 CB LYS A 3 2.985 -5.016 -3.074 1.00 42.32 C ATOM 54 CG LYS A 3 2.637 -4.873 -1.603 1.00 14.32 C ATOM 55 CD LYS A 3 3.678 -5.535 -0.716 1.00 51.21 C ATOM 56 CE LYS A 3 3.324 -6.986 -0.430 1.00 24.14 C ATOM 57 NZ LYS A 3 4.241 -7.592 0.575 1.00 22.41 N ATOM 0 H LYS A 3 2.739 -2.580 -3.349 1.00 24.11 H new ATOM 0 HA LYS A 3 2.135 -4.747 -5.030 1.00 52.41 H new ATOM 0 HB2 LYS A 3 3.097 -6.074 -3.311 1.00 42.32 H new ATOM 0 HB3 LYS A 3 3.950 -4.544 -3.258 1.00 42.32 H new ATOM 0 HG2 LYS A 3 2.559 -3.816 -1.348 1.00 14.32 H new ATOM 0 HG3 LYS A 3 1.660 -5.319 -1.414 1.00 14.32 H new ATOM 0 HD2 LYS A 3 4.654 -5.486 -1.199 1.00 51.21 H new ATOM 0 HD3 LYS A 3 3.759 -4.987 0.223 1.00 51.21 H new ATOM 0 HE2 LYS A 3 2.298 -7.045 -0.068 1.00 24.14 H new ATOM 0 HE3 LYS A 3 3.369 -7.560 -1.355 1.00 24.14 H new ATOM 0 HZ1 LYS A 3 3.967 -8.581 0.743 1.00 22.41 H new ATOM 0 HZ2 LYS A 3 5.217 -7.559 0.219 1.00 22.41 H new ATOM 0 HZ3 LYS A 3 4.180 -7.060 1.466 1.00 22.41 H new ATOM 71 N ARG A 4 -0.053 -4.131 -2.662 1.00 43.45 N ATOM 72 CA ARG A 4 -1.390 -4.457 -2.183 1.00 31.23 C ATOM 73 C ARG A 4 -2.450 -4.021 -3.190 1.00 35.34 C ATOM 74 O ARG A 4 -3.530 -4.609 -3.264 1.00 31.11 O ATOM 75 CB ARG A 4 -1.648 -3.787 -0.832 1.00 32.11 C ATOM 76 CG ARG A 4 -3.097 -3.868 -0.379 1.00 2.02 C ATOM 77 CD ARG A 4 -3.200 -4.184 1.105 1.00 5.42 C ATOM 78 NE ARG A 4 -4.570 -4.493 1.505 1.00 4.24 N ATOM 79 CZ ARG A 4 -4.923 -4.786 2.752 1.00 3.21 C ATOM 80 NH1 ARG A 4 -4.011 -4.809 3.715 1.00 53.23 N ATOM 81 NH2 ARG A 4 -6.190 -5.056 3.038 1.00 40.01 N ATOM 0 H ARG A 4 0.367 -3.315 -2.216 1.00 43.45 H new ATOM 0 HA ARG A 4 -1.452 -5.539 -2.062 1.00 31.23 H new ATOM 0 HB2 ARG A 4 -1.014 -4.253 -0.078 1.00 32.11 H new ATOM 0 HB3 ARG A 4 -1.353 -2.739 -0.893 1.00 32.11 H new ATOM 0 HG2 ARG A 4 -3.598 -2.922 -0.586 1.00 2.02 H new ATOM 0 HG3 ARG A 4 -3.616 -4.636 -0.953 1.00 2.02 H new ATOM 0 HD2 ARG A 4 -2.554 -5.030 1.341 1.00 5.42 H new ATOM 0 HD3 ARG A 4 -2.837 -3.334 1.683 1.00 5.42 H new ATOM 0 HE ARG A 4 -5.295 -4.483 0.788 1.00 4.24 H new ATOM 0 HH11 ARG A 4 -3.036 -4.601 3.499 1.00 53.23 H new ATOM 0 HH12 ARG A 4 -4.285 -5.034 4.671 1.00 53.23 H new ATOM 0 HH21 ARG A 4 -6.894 -5.039 2.300 1.00 40.01 H new ATOM 0 HH22 ARG A 4 -6.460 -5.281 3.996 1.00 40.01 H new ATOM 95 N HIS A 5 -2.135 -2.987 -3.963 1.00 14.24 N ATOM 96 CA HIS A 5 -3.061 -2.472 -4.965 1.00 40.15 C ATOM 97 C HIS A 5 -2.914 -3.231 -6.281 1.00 32.02 C ATOM 98 O HIS A 5 -3.823 -3.233 -7.112 1.00 21.12 O ATOM 99 CB HIS A 5 -2.819 -0.980 -5.195 1.00 14.33 C ATOM 100 CG HIS A 5 -3.839 -0.100 -4.538 1.00 64.24 C ATOM 101 ND1 HIS A 5 -3.508 0.904 -3.653 1.00 61.01 N ATOM 102 CD2 HIS A 5 -5.188 -0.077 -4.644 1.00 22.30 C ATOM 103 CE1 HIS A 5 -4.610 1.505 -3.241 1.00 43.22 C ATOM 104 NE2 HIS A 5 -5.643 0.929 -3.828 1.00 72.01 N ATOM 0 H HIS A 5 -1.246 -2.489 -3.915 1.00 14.24 H new ATOM 0 HA HIS A 5 -4.076 -2.615 -4.594 1.00 40.15 H new ATOM 0 HB2 HIS A 5 -1.830 -0.719 -4.820 1.00 14.33 H new ATOM 0 HB3 HIS A 5 -2.816 -0.782 -6.267 1.00 14.33 H new ATOM 0 HD2 HIS A 5 -5.794 -0.729 -5.256 1.00 22.30 H new ATOM 0 HE1 HIS A 5 -4.658 2.328 -2.543 1.00 43.22 H new ATOM 0 HE2 HIS A 5 -6.620 1.189 -3.697 1.00 72.01 H new ATOM 112 N ILE A 6 -1.765 -3.873 -6.463 1.00 33.23 N ATOM 113 CA ILE A 6 -1.501 -4.636 -7.677 1.00 3.45 C ATOM 114 C ILE A 6 -1.760 -6.123 -7.459 1.00 44.41 C ATOM 115 O ILE A 6 -2.250 -6.815 -8.351 1.00 50.31 O ATOM 116 CB ILE A 6 -0.050 -4.443 -8.157 1.00 72.41 C ATOM 117 CG1 ILE A 6 0.149 -5.103 -9.523 1.00 41.34 C ATOM 118 CG2 ILE A 6 0.925 -5.016 -7.139 1.00 42.44 C ATOM 119 CD1 ILE A 6 1.578 -5.522 -9.789 1.00 50.34 C ATOM 0 H ILE A 6 -1.002 -3.880 -5.786 1.00 33.23 H new ATOM 0 HA ILE A 6 -2.181 -4.260 -8.441 1.00 3.45 H new ATOM 0 HB ILE A 6 0.146 -3.375 -8.258 1.00 72.41 H new ATOM 0 HG12 ILE A 6 -0.497 -5.978 -9.592 1.00 41.34 H new ATOM 0 HG13 ILE A 6 -0.169 -4.410 -10.302 1.00 41.34 H new ATOM 0 HG21 ILE A 6 1.946 -4.872 -7.492 1.00 42.44 H new ATOM 0 HG22 ILE A 6 0.796 -4.506 -6.184 1.00 42.44 H new ATOM 0 HG23 ILE A 6 0.732 -6.081 -7.010 1.00 42.44 H new ATOM 0 HD11 ILE A 6 1.645 -5.982 -10.775 1.00 50.34 H new ATOM 0 HD12 ILE A 6 2.227 -4.647 -9.753 1.00 50.34 H new ATOM 0 HD13 ILE A 6 1.894 -6.239 -9.032 1.00 50.34 H new ATOM 131 N SER A 7 -1.428 -6.607 -6.267 1.00 20.23 N ATOM 132 CA SER A 7 -1.623 -8.013 -5.932 1.00 24.11 C ATOM 133 C SER A 7 -3.055 -8.448 -6.224 1.00 55.24 C ATOM 134 O SER A 7 -3.291 -9.543 -6.733 1.00 21.44 O ATOM 135 CB SER A 7 -1.294 -8.258 -4.458 1.00 61.40 C ATOM 136 OG SER A 7 0.100 -8.428 -4.268 1.00 1.33 O ATOM 0 H SER A 7 -1.023 -6.047 -5.517 1.00 20.23 H new ATOM 0 HA SER A 7 -0.949 -8.605 -6.551 1.00 24.11 H new ATOM 0 HB2 SER A 7 -1.646 -7.418 -3.859 1.00 61.40 H new ATOM 0 HB3 SER A 7 -1.823 -9.144 -4.106 1.00 61.40 H new ATOM 0 HG SER A 7 0.517 -7.555 -4.110 1.00 1.33 H new ATOM 142 N GLU A 8 -4.009 -7.580 -5.899 1.00 64.10 N ATOM 143 CA GLU A 8 -5.419 -7.875 -6.126 1.00 4.41 C ATOM 144 C GLU A 8 -5.800 -7.623 -7.582 1.00 65.30 C ATOM 145 O GLU A 8 -6.632 -8.332 -8.147 1.00 13.30 O ATOM 146 CB GLU A 8 -6.295 -7.024 -5.204 1.00 20.10 C ATOM 147 CG GLU A 8 -7.785 -7.220 -5.429 1.00 22.20 C ATOM 148 CD GLU A 8 -8.534 -5.908 -5.550 1.00 53.40 C ATOM 149 OE1 GLU A 8 -8.029 -4.998 -6.241 1.00 71.44 O ATOM 150 OE2 GLU A 8 -9.625 -5.789 -4.954 1.00 21.32 O ATOM 0 H GLU A 8 -3.831 -6.668 -5.478 1.00 64.10 H new ATOM 0 HA GLU A 8 -5.584 -8.929 -5.902 1.00 4.41 H new ATOM 0 HB2 GLU A 8 -6.058 -7.264 -4.168 1.00 20.10 H new ATOM 0 HB3 GLU A 8 -6.049 -5.972 -5.352 1.00 20.10 H new ATOM 0 HG2 GLU A 8 -7.938 -7.806 -6.335 1.00 22.20 H new ATOM 0 HG3 GLU A 8 -8.201 -7.797 -4.603 1.00 22.20 H new ATOM 157 N GLN A 9 -5.184 -6.610 -8.182 1.00 42.31 N ATOM 158 CA GLN A 9 -5.459 -6.264 -9.572 1.00 12.14 C ATOM 159 C GLN A 9 -4.866 -7.302 -10.519 1.00 34.04 C ATOM 160 O GLN A 9 -5.586 -7.932 -11.295 1.00 22.21 O ATOM 161 CB GLN A 9 -4.895 -4.879 -9.896 1.00 75.40 C ATOM 162 CG GLN A 9 -5.808 -4.043 -10.778 1.00 44.44 C ATOM 163 CD GLN A 9 -6.452 -2.894 -10.028 1.00 51.22 C ATOM 164 OE1 GLN A 9 -6.162 -1.726 -10.289 1.00 44.01 O ATOM 165 NE2 GLN A 9 -7.333 -3.219 -9.090 1.00 33.53 N ATOM 0 H GLN A 9 -4.491 -6.014 -7.728 1.00 42.31 H new ATOM 0 HA GLN A 9 -6.540 -6.250 -9.709 1.00 12.14 H new ATOM 0 HB2 GLN A 9 -4.712 -4.343 -8.965 1.00 75.40 H new ATOM 0 HB3 GLN A 9 -3.931 -4.995 -10.391 1.00 75.40 H new ATOM 0 HG2 GLN A 9 -5.235 -3.648 -11.617 1.00 44.44 H new ATOM 0 HG3 GLN A 9 -6.587 -4.681 -11.196 1.00 44.44 H new ATOM 0 HE21 GLN A 9 -7.544 -4.200 -8.906 1.00 33.53 H new ATOM 0 HE22 GLN A 9 -7.799 -2.488 -8.553 1.00 33.53 H new ATOM 174 N LEU A 10 -3.551 -7.475 -10.450 1.00 71.02 N ATOM 175 CA LEU A 10 -2.861 -8.437 -11.302 1.00 64.21 C ATOM 176 C LEU A 10 -3.425 -9.841 -11.107 1.00 2.24 C ATOM 177 O LEU A 10 -3.260 -10.711 -11.961 1.00 61.34 O ATOM 178 CB LEU A 10 -1.361 -8.431 -11.000 1.00 70.32 C ATOM 179 CG LEU A 10 -0.937 -9.101 -9.692 1.00 40.34 C ATOM 180 CD1 LEU A 10 -0.665 -10.580 -9.914 1.00 21.41 C ATOM 181 CD2 LEU A 10 0.290 -8.412 -9.114 1.00 43.51 C ATOM 0 H LEU A 10 -2.941 -6.962 -9.813 1.00 71.02 H new ATOM 0 HA LEU A 10 -3.018 -8.144 -12.340 1.00 64.21 H new ATOM 0 HB2 LEU A 10 -0.843 -8.925 -11.822 1.00 70.32 H new ATOM 0 HB3 LEU A 10 -1.018 -7.396 -10.983 1.00 70.32 H new ATOM 0 HG LEU A 10 -1.753 -9.006 -8.976 1.00 40.34 H new ATOM 0 HD11 LEU A 10 -0.365 -11.040 -8.973 1.00 21.41 H new ATOM 0 HD12 LEU A 10 -1.569 -11.065 -10.283 1.00 21.41 H new ATOM 0 HD13 LEU A 10 0.134 -10.697 -10.646 1.00 21.41 H new ATOM 0 HD21 LEU A 10 0.578 -8.902 -8.184 1.00 43.51 H new ATOM 0 HD22 LEU A 10 1.112 -8.475 -9.827 1.00 43.51 H new ATOM 0 HD23 LEU A 10 0.060 -7.365 -8.917 1.00 43.51 H new ATOM 193 N ARG A 11 -4.092 -10.053 -9.977 1.00 54.42 N ATOM 194 CA ARG A 11 -4.682 -11.350 -9.670 1.00 71.11 C ATOM 195 C ARG A 11 -6.036 -11.508 -10.356 1.00 12.24 C ATOM 196 O ARG A 11 -6.405 -12.604 -10.778 1.00 13.21 O ATOM 197 CB ARG A 11 -4.842 -11.516 -8.158 1.00 23.53 C ATOM 198 CG ARG A 11 -5.669 -12.729 -7.762 1.00 42.23 C ATOM 199 CD ARG A 11 -4.987 -13.535 -6.668 1.00 72.30 C ATOM 200 NE ARG A 11 -5.916 -13.912 -5.606 1.00 55.12 N ATOM 201 CZ ARG A 11 -5.664 -14.859 -4.710 1.00 65.20 C ATOM 202 NH1 ARG A 11 -4.516 -15.522 -4.747 1.00 61.11 N ATOM 203 NH2 ARG A 11 -6.559 -15.145 -3.774 1.00 14.22 N ATOM 0 H ARG A 11 -4.237 -9.343 -9.259 1.00 54.42 H new ATOM 0 HA ARG A 11 -4.012 -12.124 -10.045 1.00 71.11 H new ATOM 0 HB2 ARG A 11 -3.855 -11.596 -7.703 1.00 23.53 H new ATOM 0 HB3 ARG A 11 -5.309 -10.620 -7.750 1.00 23.53 H new ATOM 0 HG2 ARG A 11 -6.651 -12.405 -7.418 1.00 42.23 H new ATOM 0 HG3 ARG A 11 -5.830 -13.362 -8.635 1.00 42.23 H new ATOM 0 HD2 ARG A 11 -4.547 -14.434 -7.101 1.00 72.30 H new ATOM 0 HD3 ARG A 11 -4.169 -12.952 -6.244 1.00 72.30 H new ATOM 0 HE ARG A 11 -6.808 -13.421 -5.549 1.00 55.12 H new ATOM 0 HH11 ARG A 11 -3.825 -15.305 -5.465 1.00 61.11 H new ATOM 0 HH12 ARG A 11 -4.325 -16.249 -4.058 1.00 61.11 H new ATOM 0 HH21 ARG A 11 -7.443 -14.637 -3.741 1.00 14.22 H new ATOM 0 HH22 ARG A 11 -6.363 -15.873 -3.087 1.00 14.22 H new ATOM 217 N ARG A 12 -6.772 -10.406 -10.462 1.00 23.01 N ATOM 218 CA ARG A 12 -8.085 -10.422 -11.094 1.00 73.42 C ATOM 219 C ARG A 12 -8.019 -11.081 -12.469 1.00 44.01 C ATOM 220 O ARG A 12 -8.316 -12.267 -12.615 1.00 42.33 O ATOM 221 CB ARG A 12 -8.630 -8.999 -11.225 1.00 2.23 C ATOM 222 CG ARG A 12 -9.125 -8.414 -9.912 1.00 52.54 C ATOM 223 CD ARG A 12 -10.632 -8.212 -9.926 1.00 54.11 C ATOM 224 NE ARG A 12 -11.355 -9.481 -9.884 1.00 43.52 N ATOM 225 CZ ARG A 12 -11.550 -10.179 -8.771 1.00 42.32 C ATOM 226 NH1 ARG A 12 -11.079 -9.734 -7.614 1.00 53.53 N ATOM 227 NH2 ARG A 12 -12.217 -11.325 -8.814 1.00 14.32 N ATOM 0 H ARG A 12 -6.481 -9.491 -10.118 1.00 23.01 H new ATOM 0 HA ARG A 12 -8.756 -11.004 -10.463 1.00 73.42 H new ATOM 0 HB2 ARG A 12 -7.848 -8.355 -11.628 1.00 2.23 H new ATOM 0 HB3 ARG A 12 -9.448 -8.997 -11.945 1.00 2.23 H new ATOM 0 HG2 ARG A 12 -8.853 -9.078 -9.091 1.00 52.54 H new ATOM 0 HG3 ARG A 12 -8.631 -7.460 -9.728 1.00 52.54 H new ATOM 0 HD2 ARG A 12 -10.924 -7.600 -9.072 1.00 54.11 H new ATOM 0 HD3 ARG A 12 -10.916 -7.663 -10.824 1.00 54.11 H new ATOM 0 HE ARG A 12 -11.730 -9.851 -10.757 1.00 43.52 H new ATOM 0 HH11 ARG A 12 -10.565 -8.853 -7.577 1.00 53.53 H new ATOM 0 HH12 ARG A 12 -11.230 -10.272 -6.761 1.00 53.53 H new ATOM 0 HH21 ARG A 12 -12.580 -11.671 -9.702 1.00 14.32 H new ATOM 0 HH22 ARG A 12 -12.366 -11.861 -7.959 1.00 14.32 H new ATOM 241 N ARG A 13 -7.627 -10.304 -13.473 1.00 53.35 N ATOM 242 CA ARG A 13 -7.524 -10.811 -14.836 1.00 45.24 C ATOM 243 C ARG A 13 -6.112 -10.617 -15.383 1.00 1.05 C ATOM 244 O ARG A 13 -5.149 -11.171 -14.852 1.00 61.34 O ATOM 245 CB ARG A 13 -8.534 -10.107 -15.744 1.00 10.44 C ATOM 246 CG ARG A 13 -9.980 -10.330 -15.333 1.00 53.11 C ATOM 247 CD ARG A 13 -10.676 -11.316 -16.258 1.00 70.21 C ATOM 248 NE ARG A 13 -11.086 -10.693 -17.514 1.00 32.23 N ATOM 249 CZ ARG A 13 -12.169 -9.934 -17.638 1.00 74.41 C ATOM 250 NH1 ARG A 13 -12.947 -9.706 -16.589 1.00 3.43 N ATOM 251 NH2 ARG A 13 -12.477 -9.402 -18.814 1.00 64.32 N ATOM 0 H ARG A 13 -7.375 -9.321 -13.368 1.00 53.35 H new ATOM 0 HA ARG A 13 -7.745 -11.878 -14.817 1.00 45.24 H new ATOM 0 HB2 ARG A 13 -8.326 -9.037 -15.744 1.00 10.44 H new ATOM 0 HB3 ARG A 13 -8.397 -10.458 -16.767 1.00 10.44 H new ATOM 0 HG2 ARG A 13 -10.015 -10.703 -14.309 1.00 53.11 H new ATOM 0 HG3 ARG A 13 -10.514 -9.380 -15.345 1.00 53.11 H new ATOM 0 HD2 ARG A 13 -10.006 -12.150 -16.469 1.00 70.21 H new ATOM 0 HD3 ARG A 13 -11.551 -11.729 -15.756 1.00 70.21 H new ATOM 0 HE ARG A 13 -10.509 -10.849 -18.341 1.00 32.23 H new ATOM 0 HH11 ARG A 13 -12.715 -10.114 -15.683 1.00 3.43 H new ATOM 0 HH12 ARG A 13 -13.778 -9.123 -16.688 1.00 3.43 H new ATOM 0 HH21 ARG A 13 -11.882 -9.576 -19.624 1.00 64.32 H new ATOM 0 HH22 ARG A 13 -13.309 -8.819 -18.908 1.00 64.32 H new ATOM 265 N ASP A 14 -5.998 -9.828 -16.445 1.00 4.42 N ATOM 266 CA ASP A 14 -4.704 -9.560 -17.063 1.00 11.02 C ATOM 267 C ASP A 14 -4.433 -8.060 -17.129 1.00 74.21 C ATOM 268 O ASP A 14 -4.561 -7.443 -18.186 1.00 43.44 O ATOM 269 CB ASP A 14 -4.651 -10.163 -18.468 1.00 15.25 C ATOM 270 CG ASP A 14 -6.009 -10.176 -19.143 1.00 44.52 C ATOM 271 OD1 ASP A 14 -6.328 -9.197 -19.851 1.00 75.41 O ATOM 272 OD2 ASP A 14 -6.750 -11.164 -18.965 1.00 54.10 O ATOM 0 H ASP A 14 -6.785 -9.363 -16.896 1.00 4.42 H new ATOM 0 HA ASP A 14 -3.933 -10.023 -16.448 1.00 11.02 H new ATOM 0 HB2 ASP A 14 -3.950 -9.594 -19.079 1.00 15.25 H new ATOM 0 HB3 ASP A 14 -4.268 -11.182 -18.409 1.00 15.25 H new ATOM 277 N ARG A 15 -4.060 -7.481 -15.993 1.00 15.43 N ATOM 278 CA ARG A 15 -3.774 -6.053 -15.921 1.00 52.23 C ATOM 279 C ARG A 15 -2.330 -5.767 -16.322 1.00 22.31 C ATOM 280 O ARG A 15 -2.051 -5.408 -17.467 1.00 31.13 O ATOM 281 CB ARG A 15 -4.036 -5.529 -14.508 1.00 50.42 C ATOM 282 CG ARG A 15 -5.508 -5.501 -14.132 1.00 14.20 C ATOM 283 CD ARG A 15 -6.310 -4.624 -15.082 1.00 24.12 C ATOM 284 NE ARG A 15 -5.666 -3.333 -15.309 1.00 52.11 N ATOM 285 CZ ARG A 15 -5.770 -2.303 -14.476 1.00 73.24 C ATOM 286 NH1 ARG A 15 -6.488 -2.413 -13.367 1.00 71.41 N ATOM 287 NH2 ARG A 15 -5.155 -1.160 -14.752 1.00 72.34 N ATOM 0 H ARG A 15 -3.949 -7.979 -15.110 1.00 15.43 H new ATOM 0 HA ARG A 15 -4.435 -5.540 -16.619 1.00 52.23 H new ATOM 0 HB2 ARG A 15 -3.499 -6.152 -13.793 1.00 50.42 H new ATOM 0 HB3 ARG A 15 -3.628 -4.522 -14.422 1.00 50.42 H new ATOM 0 HG2 ARG A 15 -5.908 -6.515 -14.147 1.00 14.20 H new ATOM 0 HG3 ARG A 15 -5.617 -5.130 -13.113 1.00 14.20 H new ATOM 0 HD2 ARG A 15 -6.434 -5.140 -16.034 1.00 24.12 H new ATOM 0 HD3 ARG A 15 -7.308 -4.465 -14.673 1.00 24.12 H new ATOM 0 HE ARG A 15 -5.106 -3.216 -16.153 1.00 52.11 H new ATOM 0 HH11 ARG A 15 -6.962 -3.290 -13.151 1.00 71.41 H new ATOM 0 HH12 ARG A 15 -6.566 -1.621 -12.729 1.00 71.41 H new ATOM 0 HH21 ARG A 15 -4.602 -1.071 -15.604 1.00 72.34 H new ATOM 0 HH22 ARG A 15 -5.236 -0.370 -14.112 1.00 72.34 H new ATOM 301 N LEU A 16 -1.415 -5.929 -15.372 1.00 51.41 N ATOM 302 CA LEU A 16 0.001 -5.688 -15.625 1.00 43.21 C ATOM 303 C LEU A 16 0.682 -6.947 -16.151 1.00 24.45 C ATOM 304 O LEU A 16 1.574 -6.875 -16.996 1.00 31.13 O ATOM 305 CB LEU A 16 0.695 -5.215 -14.346 1.00 52.23 C ATOM 306 CG LEU A 16 -0.041 -4.143 -13.541 1.00 44.11 C ATOM 307 CD1 LEU A 16 0.884 -3.529 -12.501 1.00 55.21 C ATOM 308 CD2 LEU A 16 -0.595 -3.069 -14.465 1.00 54.41 C ATOM 0 H LEU A 16 -1.629 -6.226 -14.420 1.00 51.41 H new ATOM 0 HA LEU A 16 0.082 -4.910 -16.384 1.00 43.21 H new ATOM 0 HB2 LEU A 16 0.854 -6.080 -13.702 1.00 52.23 H new ATOM 0 HB3 LEU A 16 1.679 -4.830 -14.612 1.00 52.23 H new ATOM 0 HG LEU A 16 -0.876 -4.614 -13.023 1.00 44.11 H new ATOM 0 HD11 LEU A 16 0.344 -2.768 -11.937 1.00 55.21 H new ATOM 0 HD12 LEU A 16 1.233 -4.306 -11.820 1.00 55.21 H new ATOM 0 HD13 LEU A 16 1.739 -3.072 -12.999 1.00 55.21 H new ATOM 0 HD21 LEU A 16 -1.115 -2.315 -13.875 1.00 54.41 H new ATOM 0 HD22 LEU A 16 0.224 -2.601 -15.011 1.00 54.41 H new ATOM 0 HD23 LEU A 16 -1.291 -3.521 -15.172 1.00 54.41 H new ATOM 320 N GLN A 17 0.254 -8.100 -15.645 1.00 44.14 N ATOM 321 CA GLN A 17 0.823 -9.375 -16.065 1.00 75.45 C ATOM 322 C GLN A 17 0.865 -9.478 -17.587 1.00 14.04 C ATOM 323 O GLN A 17 1.777 -10.080 -18.153 1.00 3.42 O ATOM 324 CB GLN A 17 0.010 -10.535 -15.487 1.00 1.04 C ATOM 325 CG GLN A 17 -1.488 -10.397 -15.705 1.00 60.00 C ATOM 326 CD GLN A 17 -2.151 -11.715 -16.051 1.00 71.55 C ATOM 327 OE1 GLN A 17 -2.280 -12.070 -17.224 1.00 3.22 O ATOM 328 NE2 GLN A 17 -2.576 -12.451 -15.031 1.00 15.32 N ATOM 0 H GLN A 17 -0.484 -8.177 -14.945 1.00 44.14 H new ATOM 0 HA GLN A 17 1.844 -9.431 -15.687 1.00 75.45 H new ATOM 0 HB2 GLN A 17 0.350 -11.467 -15.939 1.00 1.04 H new ATOM 0 HB3 GLN A 17 0.208 -10.609 -14.418 1.00 1.04 H new ATOM 0 HG2 GLN A 17 -1.946 -9.990 -14.804 1.00 60.00 H new ATOM 0 HG3 GLN A 17 -1.670 -9.681 -16.507 1.00 60.00 H new ATOM 0 HE21 GLN A 17 -2.449 -12.119 -14.075 1.00 15.32 H new ATOM 0 HE22 GLN A 17 -3.029 -13.348 -15.204 1.00 15.32 H new ATOM 337 N ARG A 18 -0.129 -8.887 -18.242 1.00 70.13 N ATOM 338 CA ARG A 18 -0.206 -8.914 -19.698 1.00 10.41 C ATOM 339 C ARG A 18 0.611 -7.777 -20.306 1.00 74.23 C ATOM 340 O ARG A 18 1.289 -7.960 -21.317 1.00 31.33 O ATOM 341 CB ARG A 18 -1.662 -8.811 -20.155 1.00 14.33 C ATOM 342 CG ARG A 18 -1.817 -8.573 -21.648 1.00 1.41 C ATOM 343 CD ARG A 18 -2.854 -9.503 -22.256 1.00 74.40 C ATOM 344 NE ARG A 18 -3.481 -8.925 -23.442 1.00 2.14 N ATOM 345 CZ ARG A 18 -2.867 -8.807 -24.614 1.00 31.32 C ATOM 346 NH1 ARG A 18 -1.617 -9.227 -24.756 1.00 54.45 N ATOM 347 NH2 ARG A 18 -3.504 -8.270 -25.647 1.00 2.15 N ATOM 0 H ARG A 18 -0.892 -8.384 -17.788 1.00 70.13 H new ATOM 0 HA ARG A 18 0.209 -9.861 -20.042 1.00 10.41 H new ATOM 0 HB2 ARG A 18 -2.184 -9.729 -19.886 1.00 14.33 H new ATOM 0 HB3 ARG A 18 -2.147 -7.998 -19.614 1.00 14.33 H new ATOM 0 HG2 ARG A 18 -2.108 -7.537 -21.824 1.00 1.41 H new ATOM 0 HG3 ARG A 18 -0.858 -8.723 -22.143 1.00 1.41 H new ATOM 0 HD2 ARG A 18 -2.381 -10.449 -22.521 1.00 74.40 H new ATOM 0 HD3 ARG A 18 -3.620 -9.726 -21.514 1.00 74.40 H new ATOM 0 HE ARG A 18 -4.443 -8.594 -23.366 1.00 2.14 H new ATOM 0 HH11 ARG A 18 -1.125 -9.642 -23.964 1.00 54.45 H new ATOM 0 HH12 ARG A 18 -1.147 -9.135 -25.657 1.00 54.45 H new ATOM 0 HH21 ARG A 18 -4.466 -7.947 -25.541 1.00 2.15 H new ATOM 0 HH22 ARG A 18 -3.032 -8.180 -26.547 1.00 2.15 H new ATOM 361 N GLN A 19 0.539 -6.605 -19.684 1.00 40.00 N ATOM 362 CA GLN A 19 1.271 -5.439 -20.165 1.00 73.25 C ATOM 363 C GLN A 19 2.775 -5.691 -20.137 1.00 13.52 C ATOM 364 O GLN A 19 3.440 -5.654 -21.172 1.00 12.45 O ATOM 365 CB GLN A 19 0.931 -4.212 -19.319 1.00 15.35 C ATOM 366 CG GLN A 19 -0.283 -3.444 -19.819 1.00 65.41 C ATOM 367 CD GLN A 19 0.045 -2.011 -20.188 1.00 41.10 C ATOM 368 OE1 GLN A 19 0.210 -1.156 -19.317 1.00 41.14 O ATOM 369 NE2 GLN A 19 0.142 -1.740 -21.484 1.00 75.24 N ATOM 0 H GLN A 19 -0.018 -6.437 -18.846 1.00 40.00 H new ATOM 0 HA GLN A 19 0.972 -5.254 -21.197 1.00 73.25 H new ATOM 0 HB2 GLN A 19 0.752 -4.528 -18.291 1.00 15.35 H new ATOM 0 HB3 GLN A 19 1.792 -3.543 -19.302 1.00 15.35 H new ATOM 0 HG2 GLN A 19 -0.698 -3.953 -20.689 1.00 65.41 H new ATOM 0 HG3 GLN A 19 -1.054 -3.449 -19.049 1.00 65.41 H new ATOM 0 HE21 GLN A 19 -0.002 -2.479 -22.172 1.00 75.24 H new ATOM 0 HE22 GLN A 19 0.361 -0.793 -21.792 1.00 75.24 H new ATOM 378 N ALA A 20 3.304 -5.946 -18.945 1.00 4.41 N ATOM 379 CA ALA A 20 4.730 -6.205 -18.782 1.00 15.41 C ATOM 380 C ALA A 20 5.034 -7.694 -18.899 1.00 72.22 C ATOM 381 O ALA A 20 5.762 -8.255 -18.080 1.00 23.14 O ATOM 382 CB ALA A 20 5.213 -5.669 -17.442 1.00 44.15 C ATOM 0 H ALA A 20 2.767 -5.979 -18.078 1.00 4.41 H new ATOM 0 HA ALA A 20 5.262 -5.689 -19.581 1.00 15.41 H new ATOM 0 HB1 ALA A 20 6.279 -5.869 -17.333 1.00 44.15 H new ATOM 0 HB2 ALA A 20 5.039 -4.594 -17.396 1.00 44.15 H new ATOM 0 HB3 ALA A 20 4.668 -6.160 -16.636 1.00 44.15 H new TER 388 ALA A 20