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+ -123:sc= 0.11 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0873 X(o=-0.087,f=-0.18) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -1.37 K(o=-1.4,f=-3.2) USER MOD Single : A 17 GLN : amide:sc= -1.37 K(o=-1.4,f=-3) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ARG A 1 2.093 0.000 -1.242 1.00 20.13 C ATOM 3 C ARG A 1 1.199 -0.342 -2.430 1.00 51.31 C ATOM 4 O ARG A 1 0.028 -0.682 -2.261 1.00 22.32 O ATOM 5 CB ARG A 1 3.248 -1.000 -1.155 1.00 11.42 C ATOM 6 CG ARG A 1 4.459 -0.467 -0.408 1.00 5.25 C ATOM 7 CD ARG A 1 5.752 -0.787 -1.142 1.00 20.22 C ATOM 8 NE ARG A 1 5.972 0.105 -2.277 1.00 62.20 N ATOM 9 CZ ARG A 1 7.081 0.103 -3.009 1.00 11.44 C ATOM 10 NH1 ARG A 1 8.065 -0.739 -2.725 1.00 51.13 N ATOM 11 NH2 ARG A 1 7.207 0.946 -4.026 1.00 71.53 N ATOM 0 H1 ARG A 1 1.421 0.926 0.464 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.327 -0.185 -0.209 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.694 -0.741 0.632 1.00 0.00 H new ATOM 0 HA ARG A 1 2.498 1.001 -1.390 1.00 20.13 H new ATOM 0 HB2 ARG A 1 2.897 -1.906 -0.661 1.00 11.42 H new ATOM 0 HB3 ARG A 1 3.549 -1.283 -2.164 1.00 11.42 H new ATOM 0 HG2 ARG A 1 4.366 0.612 -0.286 1.00 5.25 H new ATOM 0 HG3 ARG A 1 4.490 -0.900 0.592 1.00 5.25 H new ATOM 0 HD2 ARG A 1 6.591 -0.707 -0.450 1.00 20.22 H new ATOM 0 HD3 ARG A 1 5.724 -1.819 -1.492 1.00 20.22 H new ATOM 0 HE ARG A 1 5.234 0.766 -2.521 1.00 62.20 H new ATOM 0 HH11 ARG A 1 7.972 -1.387 -1.943 1.00 51.13 H new ATOM 0 HH12 ARG A 1 8.915 -0.739 -3.288 1.00 51.13 H new ATOM 0 HH21 ARG A 1 6.452 1.596 -4.246 1.00 71.53 H new ATOM 0 HH22 ARG A 1 8.059 0.944 -4.588 1.00 71.53 H new ATOM 25 N TRP A 2 1.759 -0.248 -3.631 1.00 15.52 N ATOM 26 CA TRP A 2 1.012 -0.546 -4.847 1.00 74.05 C ATOM 27 C TRP A 2 0.868 -2.051 -5.042 1.00 75.32 C ATOM 28 O TRP A 2 -0.073 -2.517 -5.686 1.00 64.24 O ATOM 29 CB TRP A 2 1.706 0.074 -6.061 1.00 74.35 C ATOM 30 CG TRP A 2 1.082 -0.318 -7.367 1.00 35.14 C ATOM 31 CD1 TRP A 2 1.280 -1.482 -8.053 1.00 54.12 C ATOM 32 CD2 TRP A 2 0.160 0.456 -8.142 1.00 71.23 C ATOM 33 NE1 TRP A 2 0.537 -1.478 -9.209 1.00 74.11 N ATOM 34 CE2 TRP A 2 -0.160 -0.301 -9.287 1.00 23.15 C ATOM 35 CE3 TRP A 2 -0.428 1.713 -7.981 1.00 10.13 C ATOM 36 CZ2 TRP A 2 -1.039 0.160 -10.262 1.00 54.41 C ATOM 37 CZ3 TRP A 2 -1.301 2.170 -8.950 1.00 23.10 C ATOM 38 CH2 TRP A 2 -1.600 1.395 -10.078 1.00 53.03 C ATOM 0 H TRP A 2 2.727 0.032 -3.788 1.00 15.52 H new ATOM 0 HA TRP A 2 0.016 -0.115 -4.747 1.00 74.05 H new ATOM 0 HB2 TRP A 2 1.684 1.160 -5.968 1.00 74.35 H new ATOM 0 HB3 TRP A 2 2.754 -0.225 -6.063 1.00 74.35 H new ATOM 0 HD1 TRP A 2 1.925 -2.287 -7.734 1.00 54.12 H new ATOM 0 HE1 TRP A 2 0.509 -2.230 -9.898 1.00 74.11 H new ATOM 0 HE3 TRP A 2 -0.204 2.317 -7.114 1.00 10.13 H new ATOM 0 HZ2 TRP A 2 -1.270 -0.435 -11.133 1.00 54.41 H new ATOM 0 HZ3 TRP A 2 -1.760 3.141 -8.836 1.00 23.10 H new ATOM 0 HH2 TRP A 2 -2.287 1.780 -10.817 1.00 53.03 H new ATOM 49 N LYS A 3 1.805 -2.808 -4.482 1.00 35.53 N ATOM 50 CA LYS A 3 1.782 -4.262 -4.592 1.00 75.21 C ATOM 51 C LYS A 3 0.516 -4.836 -3.963 1.00 54.45 C ATOM 52 O LYS A 3 -0.045 -5.814 -4.457 1.00 30.53 O ATOM 53 CB LYS A 3 3.016 -4.865 -3.918 1.00 44.05 C ATOM 54 CG LYS A 3 2.966 -4.816 -2.401 1.00 63.02 C ATOM 55 CD LYS A 3 4.195 -5.461 -1.782 1.00 11.33 C ATOM 56 CE LYS A 3 3.856 -6.792 -1.129 1.00 24.20 C ATOM 57 NZ LYS A 3 5.010 -7.346 -0.368 1.00 3.03 N ATOM 0 H LYS A 3 2.591 -2.438 -3.947 1.00 35.53 H new ATOM 0 HA LYS A 3 1.790 -4.521 -5.651 1.00 75.21 H new ATOM 0 HB2 LYS A 3 3.123 -5.902 -4.236 1.00 44.05 H new ATOM 0 HB3 LYS A 3 3.903 -4.333 -4.261 1.00 44.05 H new ATOM 0 HG2 LYS A 3 2.893 -3.780 -2.072 1.00 63.02 H new ATOM 0 HG3 LYS A 3 2.070 -5.326 -2.049 1.00 63.02 H new ATOM 0 HD2 LYS A 3 4.953 -5.614 -2.550 1.00 11.33 H new ATOM 0 HD3 LYS A 3 4.625 -4.789 -1.039 1.00 11.33 H new ATOM 0 HE2 LYS A 3 3.007 -6.661 -0.458 1.00 24.20 H new ATOM 0 HE3 LYS A 3 3.550 -7.505 -1.895 1.00 24.20 H new ATOM 0 HZ1 LYS A 3 4.739 -8.253 0.062 1.00 3.03 H new ATOM 0 HZ2 LYS A 3 5.812 -7.495 -1.013 1.00 3.03 H new ATOM 0 HZ3 LYS A 3 5.286 -6.678 0.379 1.00 3.03 H new ATOM 71 N ARG A 4 0.070 -4.219 -2.874 1.00 20.24 N ATOM 72 CA ARG A 4 -1.130 -4.669 -2.178 1.00 40.33 C ATOM 73 C ARG A 4 -2.387 -4.240 -2.930 1.00 3.51 C ATOM 74 O ARG A 4 -3.432 -4.884 -2.832 1.00 42.41 O ATOM 75 CB ARG A 4 -1.159 -4.111 -0.754 1.00 51.01 C ATOM 76 CG ARG A 4 -2.487 -4.322 -0.044 1.00 45.15 C ATOM 77 CD ARG A 4 -2.284 -4.723 1.408 1.00 10.34 C ATOM 78 NE ARG A 4 -3.300 -5.669 1.862 1.00 41.21 N ATOM 79 CZ ARG A 4 -3.260 -6.971 1.601 1.00 55.41 C ATOM 80 NH1 ARG A 4 -2.261 -7.478 0.894 1.00 64.34 N ATOM 81 NH2 ARG A 4 -4.222 -7.768 2.048 1.00 14.34 N ATOM 0 H ARG A 4 0.521 -3.406 -2.454 1.00 20.24 H new ATOM 0 HA ARG A 4 -1.108 -5.758 -2.133 1.00 40.33 H new ATOM 0 HB2 ARG A 4 -0.367 -4.582 -0.172 1.00 51.01 H new ATOM 0 HB3 ARG A 4 -0.939 -3.044 -0.786 1.00 51.01 H new ATOM 0 HG2 ARG A 4 -3.076 -3.406 -0.091 1.00 45.15 H new ATOM 0 HG3 ARG A 4 -3.058 -5.094 -0.560 1.00 45.15 H new ATOM 0 HD2 ARG A 4 -1.296 -5.168 1.526 1.00 10.34 H new ATOM 0 HD3 ARG A 4 -2.310 -3.833 2.037 1.00 10.34 H new ATOM 0 HE ARG A 4 -4.083 -5.311 2.409 1.00 41.21 H new ATOM 0 HH11 ARG A 4 -1.520 -6.868 0.548 1.00 64.34 H new ATOM 0 HH12 ARG A 4 -2.233 -8.478 0.695 1.00 64.34 H new ATOM 0 HH21 ARG A 4 -4.993 -7.381 2.592 1.00 14.34 H new ATOM 0 HH22 ARG A 4 -4.191 -8.768 1.847 1.00 14.34 H new ATOM 95 N HIS A 5 -2.278 -3.147 -3.680 1.00 23.24 N ATOM 96 CA HIS A 5 -3.405 -2.632 -4.448 1.00 52.20 C ATOM 97 C HIS A 5 -3.479 -3.299 -5.818 1.00 40.43 C ATOM 98 O HIS A 5 -4.514 -3.257 -6.484 1.00 60.32 O ATOM 99 CB HIS A 5 -3.288 -1.116 -4.611 1.00 71.11 C ATOM 100 CG HIS A 5 -4.283 -0.347 -3.797 1.00 71.44 C ATOM 101 ND1 HIS A 5 -4.669 -0.724 -2.528 1.00 44.30 N ATOM 102 CD2 HIS A 5 -4.972 0.784 -4.078 1.00 65.32 C ATOM 103 CE1 HIS A 5 -5.552 0.142 -2.064 1.00 33.41 C ATOM 104 NE2 HIS A 5 -5.753 1.067 -2.985 1.00 72.42 N ATOM 0 H HIS A 5 -1.421 -2.602 -3.772 1.00 23.24 H new ATOM 0 HA HIS A 5 -4.320 -2.861 -3.902 1.00 52.20 H new ATOM 0 HB2 HIS A 5 -2.282 -0.805 -4.329 1.00 71.11 H new ATOM 0 HB3 HIS A 5 -3.417 -0.861 -5.663 1.00 71.11 H new ATOM 0 HD2 HIS A 5 -4.917 1.357 -4.992 1.00 65.32 H new ATOM 0 HE1 HIS A 5 -6.029 0.101 -1.096 1.00 33.41 H new ATOM 0 HE2 HIS A 5 -6.386 1.862 -2.898 1.00 72.42 H new ATOM 112 N ILE A 6 -2.375 -3.911 -6.233 1.00 32.10 N ATOM 113 CA ILE A 6 -2.316 -4.586 -7.523 1.00 62.53 C ATOM 114 C ILE A 6 -2.382 -6.101 -7.355 1.00 12.40 C ATOM 115 O ILE A 6 -2.931 -6.806 -8.201 1.00 71.12 O ATOM 116 CB ILE A 6 -1.031 -4.222 -8.291 1.00 20.44 C ATOM 117 CG1 ILE A 6 -1.059 -4.831 -9.694 1.00 54.12 C ATOM 118 CG2 ILE A 6 0.195 -4.698 -7.526 1.00 3.10 C ATOM 119 CD1 ILE A 6 -2.389 -4.666 -10.397 1.00 65.24 C ATOM 0 H ILE A 6 -1.510 -3.953 -5.695 1.00 32.10 H new ATOM 0 HA ILE A 6 -3.180 -4.248 -8.095 1.00 62.53 H new ATOM 0 HB ILE A 6 -0.978 -3.138 -8.387 1.00 20.44 H new ATOM 0 HG12 ILE A 6 -0.278 -4.369 -10.298 1.00 54.12 H new ATOM 0 HG13 ILE A 6 -0.822 -5.893 -9.625 1.00 54.12 H new ATOM 0 HG21 ILE A 6 1.095 -4.434 -8.081 1.00 3.10 H new ATOM 0 HG22 ILE A 6 0.220 -4.222 -6.546 1.00 3.10 H new ATOM 0 HG23 ILE A 6 0.149 -5.780 -7.403 1.00 3.10 H new ATOM 0 HD11 ILE A 6 -2.337 -5.121 -11.386 1.00 65.24 H new ATOM 0 HD12 ILE A 6 -3.171 -5.153 -9.815 1.00 65.24 H new ATOM 0 HD13 ILE A 6 -2.618 -3.605 -10.497 1.00 65.24 H new ATOM 131 N SER A 7 -1.821 -6.593 -6.256 1.00 23.54 N ATOM 132 CA SER A 7 -1.814 -8.025 -5.976 1.00 52.34 C ATOM 133 C SER A 7 -3.220 -8.607 -6.090 1.00 0.44 C ATOM 134 O SER A 7 -3.415 -9.677 -6.664 1.00 51.15 O ATOM 135 CB SER A 7 -1.251 -8.291 -4.579 1.00 41.40 C ATOM 136 OG SER A 7 -1.601 -9.587 -4.126 1.00 54.30 O ATOM 0 H SER A 7 -1.365 -6.022 -5.544 1.00 23.54 H new ATOM 0 HA SER A 7 -1.177 -8.512 -6.714 1.00 52.34 H new ATOM 0 HB2 SER A 7 -0.166 -8.189 -4.595 1.00 41.40 H new ATOM 0 HB3 SER A 7 -1.631 -7.544 -3.882 1.00 41.40 H new ATOM 0 HG SER A 7 -1.228 -9.733 -3.232 1.00 54.30 H new ATOM 142 N GLU A 8 -4.196 -7.893 -5.536 1.00 45.23 N ATOM 143 CA GLU A 8 -5.583 -8.339 -5.574 1.00 53.33 C ATOM 144 C GLU A 8 -6.217 -8.031 -6.928 1.00 63.52 C ATOM 145 O GLU A 8 -7.051 -8.790 -7.420 1.00 75.12 O ATOM 146 CB GLU A 8 -6.388 -7.669 -4.459 1.00 12.14 C ATOM 147 CG GLU A 8 -7.872 -7.996 -4.498 1.00 5.04 C ATOM 148 CD GLU A 8 -8.744 -6.757 -4.435 1.00 61.30 C ATOM 149 OE1 GLU A 8 -9.856 -6.786 -5.004 1.00 24.15 O ATOM 150 OE2 GLU A 8 -8.315 -5.760 -3.818 1.00 55.44 O ATOM 0 H GLU A 8 -4.051 -7.005 -5.056 1.00 45.23 H new ATOM 0 HA GLU A 8 -5.595 -9.418 -5.423 1.00 53.33 H new ATOM 0 HB2 GLU A 8 -5.982 -7.976 -3.495 1.00 12.14 H new ATOM 0 HB3 GLU A 8 -6.261 -6.589 -4.529 1.00 12.14 H new ATOM 0 HG2 GLU A 8 -8.095 -8.547 -5.412 1.00 5.04 H new ATOM 0 HG3 GLU A 8 -8.118 -8.652 -3.663 1.00 5.04 H new ATOM 157 N GLN A 9 -5.813 -6.914 -7.524 1.00 13.34 N ATOM 158 CA GLN A 9 -6.342 -6.505 -8.820 1.00 31.44 C ATOM 159 C GLN A 9 -5.837 -7.423 -9.928 1.00 25.44 C ATOM 160 O GLN A 9 -6.625 -8.043 -10.643 1.00 41.33 O ATOM 161 CB GLN A 9 -5.949 -5.058 -9.121 1.00 75.13 C ATOM 162 CG GLN A 9 -6.400 -4.578 -10.492 1.00 31.54 C ATOM 163 CD GLN A 9 -5.268 -3.978 -11.301 1.00 62.23 C ATOM 164 OE1 GLN A 9 -4.820 -2.863 -11.033 1.00 13.15 O ATOM 165 NE2 GLN A 9 -4.797 -4.717 -12.300 1.00 13.43 N ATOM 0 H GLN A 9 -5.121 -6.276 -7.130 1.00 13.34 H new ATOM 0 HA GLN A 9 -7.429 -6.578 -8.780 1.00 31.44 H new ATOM 0 HB2 GLN A 9 -6.377 -4.408 -8.358 1.00 75.13 H new ATOM 0 HB3 GLN A 9 -4.866 -4.962 -9.050 1.00 75.13 H new ATOM 0 HG2 GLN A 9 -6.831 -5.415 -11.042 1.00 31.54 H new ATOM 0 HG3 GLN A 9 -7.189 -3.835 -10.372 1.00 31.54 H new ATOM 0 HE21 GLN A 9 -5.198 -5.636 -12.487 1.00 13.43 H new ATOM 0 HE22 GLN A 9 -4.035 -4.365 -12.879 1.00 13.43 H new ATOM 174 N LEU A 10 -4.518 -7.507 -10.064 1.00 42.53 N ATOM 175 CA LEU A 10 -3.906 -8.349 -11.086 1.00 71.20 C ATOM 176 C LEU A 10 -4.442 -9.775 -11.009 1.00 34.04 C ATOM 177 O LEU A 10 -4.455 -10.499 -12.004 1.00 65.12 O ATOM 178 CB LEU A 10 -2.385 -8.355 -10.927 1.00 22.04 C ATOM 179 CG LEU A 10 -1.843 -9.053 -9.678 1.00 54.52 C ATOM 180 CD1 LEU A 10 -1.629 -10.534 -9.945 1.00 71.32 C ATOM 181 CD2 LEU A 10 -0.548 -8.398 -9.221 1.00 63.23 C ATOM 0 H LEU A 10 -3.852 -7.002 -9.479 1.00 42.53 H new ATOM 0 HA LEU A 10 -4.161 -7.936 -12.062 1.00 71.20 H new ATOM 0 HB2 LEU A 10 -1.950 -8.834 -11.804 1.00 22.04 H new ATOM 0 HB3 LEU A 10 -2.036 -7.322 -10.922 1.00 22.04 H new ATOM 0 HG LEU A 10 -2.579 -8.952 -8.880 1.00 54.52 H new ATOM 0 HD11 LEU A 10 -1.243 -11.014 -9.046 1.00 71.32 H new ATOM 0 HD12 LEU A 10 -2.577 -10.994 -10.224 1.00 71.32 H new ATOM 0 HD13 LEU A 10 -0.913 -10.657 -10.758 1.00 71.32 H new ATOM 0 HD21 LEU A 10 -0.177 -8.907 -8.332 1.00 63.23 H new ATOM 0 HD22 LEU A 10 0.195 -8.467 -10.016 1.00 63.23 H new ATOM 0 HD23 LEU A 10 -0.733 -7.349 -8.988 1.00 63.23 H new ATOM 193 N ARG A 11 -4.887 -10.171 -9.820 1.00 40.24 N ATOM 194 CA ARG A 11 -5.426 -11.510 -9.613 1.00 43.34 C ATOM 195 C ARG A 11 -6.680 -11.727 -10.455 1.00 63.32 C ATOM 196 O ARG A 11 -6.745 -12.656 -11.261 1.00 11.03 O ATOM 197 CB ARG A 11 -5.747 -11.730 -8.134 1.00 60.10 C ATOM 198 CG ARG A 11 -6.518 -13.011 -7.863 1.00 34.33 C ATOM 199 CD ARG A 11 -5.922 -13.784 -6.697 1.00 33.23 C ATOM 200 NE ARG A 11 -6.103 -15.226 -6.846 1.00 10.30 N ATOM 201 CZ ARG A 11 -5.474 -16.126 -6.099 1.00 71.52 C ATOM 202 NH1 ARG A 11 -4.628 -15.736 -5.156 1.00 33.23 N ATOM 203 NH2 ARG A 11 -5.691 -17.421 -6.295 1.00 52.22 N ATOM 0 H ARG A 11 -4.885 -9.584 -8.986 1.00 40.24 H new ATOM 0 HA ARG A 11 -4.671 -12.231 -9.925 1.00 43.34 H new ATOM 0 HB2 ARG A 11 -4.816 -11.750 -7.568 1.00 60.10 H new ATOM 0 HB3 ARG A 11 -6.326 -10.883 -7.766 1.00 60.10 H new ATOM 0 HG2 ARG A 11 -7.559 -12.772 -7.648 1.00 34.33 H new ATOM 0 HG3 ARG A 11 -6.513 -13.636 -8.756 1.00 34.33 H new ATOM 0 HD2 ARG A 11 -4.858 -13.558 -6.618 1.00 33.23 H new ATOM 0 HD3 ARG A 11 -6.387 -13.454 -5.768 1.00 33.23 H new ATOM 0 HE ARG A 11 -6.748 -15.560 -7.563 1.00 10.30 H new ATOM 0 HH11 ARG A 11 -4.458 -14.742 -5.002 1.00 33.23 H new ATOM 0 HH12 ARG A 11 -4.147 -16.430 -4.584 1.00 33.23 H new ATOM 0 HH21 ARG A 11 -6.341 -17.725 -7.020 1.00 52.22 H new ATOM 0 HH22 ARG A 11 -5.208 -18.112 -5.721 1.00 52.22 H new ATOM 217 N ARG A 12 -7.673 -10.865 -10.262 1.00 64.22 N ATOM 218 CA ARG A 12 -8.925 -10.964 -11.002 1.00 61.21 C ATOM 219 C ARG A 12 -8.777 -10.376 -12.402 1.00 60.44 C ATOM 220 O ARG A 12 -9.190 -10.986 -13.389 1.00 65.31 O ATOM 221 CB ARG A 12 -10.045 -10.242 -10.250 1.00 64.41 C ATOM 222 CG ARG A 12 -10.239 -10.737 -8.826 1.00 2.41 C ATOM 223 CD ARG A 12 -11.622 -11.336 -8.628 1.00 73.11 C ATOM 224 NE ARG A 12 -11.662 -12.751 -8.986 1.00 61.42 N ATOM 225 CZ ARG A 12 -12.771 -13.482 -8.973 1.00 31.11 C ATOM 226 NH1 ARG A 12 -13.926 -12.934 -8.621 1.00 41.24 N ATOM 227 NH2 ARG A 12 -12.727 -14.764 -9.312 1.00 64.21 N ATOM 0 H ARG A 12 -7.635 -10.090 -9.600 1.00 64.22 H new ATOM 0 HA ARG A 12 -9.180 -12.020 -11.095 1.00 61.21 H new ATOM 0 HB2 ARG A 12 -9.827 -9.174 -10.228 1.00 64.41 H new ATOM 0 HB3 ARG A 12 -10.978 -10.366 -10.799 1.00 64.41 H new ATOM 0 HG2 ARG A 12 -9.481 -11.485 -8.593 1.00 2.41 H new ATOM 0 HG3 ARG A 12 -10.096 -9.911 -8.130 1.00 2.41 H new ATOM 0 HD2 ARG A 12 -11.923 -11.217 -7.587 1.00 73.11 H new ATOM 0 HD3 ARG A 12 -12.344 -10.788 -9.233 1.00 73.11 H new ATOM 0 HE ARG A 12 -10.790 -13.203 -9.261 1.00 61.42 H new ATOM 0 HH11 ARG A 12 -13.964 -11.949 -8.359 1.00 41.24 H new ATOM 0 HH12 ARG A 12 -14.776 -13.498 -8.612 1.00 41.24 H new ATOM 0 HH21 ARG A 12 -11.841 -15.190 -9.583 1.00 64.21 H new ATOM 0 HH22 ARG A 12 -13.580 -15.324 -9.301 1.00 64.21 H new ATOM 241 N ARG A 13 -8.186 -9.188 -12.481 1.00 34.45 N ATOM 242 CA ARG A 13 -7.986 -8.518 -13.759 1.00 42.53 C ATOM 243 C ARG A 13 -6.507 -8.219 -13.990 1.00 54.34 C ATOM 244 O ARG A 13 -6.031 -7.124 -13.691 1.00 2.14 O ATOM 245 CB ARG A 13 -8.794 -7.219 -13.811 1.00 25.44 C ATOM 246 CG ARG A 13 -9.997 -7.287 -14.736 1.00 74.41 C ATOM 247 CD ARG A 13 -10.300 -5.933 -15.357 1.00 11.42 C ATOM 248 NE ARG A 13 -11.598 -5.915 -16.026 1.00 11.21 N ATOM 249 CZ ARG A 13 -12.220 -4.800 -16.394 1.00 62.22 C ATOM 250 NH1 ARG A 13 -11.665 -3.619 -16.160 1.00 63.10 N ATOM 251 NH2 ARG A 13 -13.399 -4.866 -16.999 1.00 12.33 N ATOM 0 H ARG A 13 -7.837 -8.670 -11.674 1.00 34.45 H new ATOM 0 HA ARG A 13 -8.333 -9.185 -14.548 1.00 42.53 H new ATOM 0 HB2 ARG A 13 -9.133 -6.972 -12.805 1.00 25.44 H new ATOM 0 HB3 ARG A 13 -8.142 -6.408 -14.136 1.00 25.44 H new ATOM 0 HG2 ARG A 13 -9.810 -8.016 -15.524 1.00 74.41 H new ATOM 0 HG3 ARG A 13 -10.866 -7.636 -14.179 1.00 74.41 H new ATOM 0 HD2 ARG A 13 -10.281 -5.167 -14.582 1.00 11.42 H new ATOM 0 HD3 ARG A 13 -9.519 -5.680 -16.074 1.00 11.42 H new ATOM 0 HE ARG A 13 -12.052 -6.807 -16.221 1.00 11.21 H new ATOM 0 HH11 ARG A 13 -10.758 -3.565 -15.696 1.00 63.10 H new ATOM 0 HH12 ARG A 13 -12.145 -2.765 -16.444 1.00 63.10 H new ATOM 0 HH21 ARG A 13 -13.828 -5.773 -17.182 1.00 12.33 H new ATOM 0 HH22 ARG A 13 -13.876 -4.010 -17.281 1.00 12.33 H new ATOM 265 N ASP A 14 -5.788 -9.199 -14.524 1.00 65.24 N ATOM 266 CA ASP A 14 -4.364 -9.042 -14.796 1.00 45.54 C ATOM 267 C ASP A 14 -4.138 -8.155 -16.017 1.00 53.02 C ATOM 268 O ASP A 14 -3.557 -8.588 -17.012 1.00 72.14 O ATOM 269 CB ASP A 14 -3.710 -10.407 -15.015 1.00 0.04 C ATOM 270 CG ASP A 14 -4.525 -11.299 -15.931 1.00 23.05 C ATOM 271 OD1 ASP A 14 -4.541 -11.039 -17.152 1.00 40.21 O ATOM 272 OD2 ASP A 14 -5.145 -12.258 -15.426 1.00 52.20 O ATOM 0 H ASP A 14 -6.168 -10.111 -14.777 1.00 65.24 H new ATOM 0 HA ASP A 14 -3.906 -8.563 -13.931 1.00 45.54 H new ATOM 0 HB2 ASP A 14 -2.716 -10.266 -15.440 1.00 0.04 H new ATOM 0 HB3 ASP A 14 -3.579 -10.902 -14.053 1.00 0.04 H new ATOM 277 N ARG A 15 -4.603 -6.913 -15.934 1.00 11.31 N ATOM 278 CA ARG A 15 -4.455 -5.966 -17.033 1.00 25.13 C ATOM 279 C ARG A 15 -3.024 -5.442 -17.109 1.00 4.43 C ATOM 280 O ARG A 15 -2.357 -5.572 -18.136 1.00 62.21 O ATOM 281 CB ARG A 15 -5.429 -4.799 -16.864 1.00 4.34 C ATOM 282 CG ARG A 15 -5.275 -3.719 -17.922 1.00 70.03 C ATOM 283 CD ARG A 15 -5.597 -4.250 -19.310 1.00 72.13 C ATOM 284 NE ARG A 15 -4.439 -4.200 -20.198 1.00 64.20 N ATOM 285 CZ ARG A 15 -4.513 -4.367 -21.514 1.00 12.42 C ATOM 286 NH1 ARG A 15 -5.685 -4.592 -22.091 1.00 52.15 N ATOM 287 NH2 ARG A 15 -3.414 -4.307 -22.255 1.00 30.23 N ATOM 0 H ARG A 15 -5.086 -6.539 -15.117 1.00 11.31 H new ATOM 0 HA ARG A 15 -4.683 -6.488 -17.963 1.00 25.13 H new ATOM 0 HB2 ARG A 15 -6.449 -5.181 -16.893 1.00 4.34 H new ATOM 0 HB3 ARG A 15 -5.283 -4.355 -15.879 1.00 4.34 H new ATOM 0 HG2 ARG A 15 -5.934 -2.883 -17.689 1.00 70.03 H new ATOM 0 HG3 ARG A 15 -4.255 -3.335 -17.906 1.00 70.03 H new ATOM 0 HD2 ARG A 15 -5.949 -5.278 -19.232 1.00 72.13 H new ATOM 0 HD3 ARG A 15 -6.410 -3.666 -19.742 1.00 72.13 H new ATOM 0 HE ARG A 15 -3.522 -4.027 -19.785 1.00 64.20 H new ATOM 0 HH11 ARG A 15 -6.532 -4.637 -21.525 1.00 52.15 H new ATOM 0 HH12 ARG A 15 -5.740 -4.720 -23.101 1.00 52.15 H new ATOM 0 HH21 ARG A 15 -2.511 -4.132 -21.814 1.00 30.23 H new ATOM 0 HH22 ARG A 15 -3.472 -4.435 -23.265 1.00 30.23 H new ATOM 301 N LEU A 16 -2.558 -4.848 -16.015 1.00 50.34 N ATOM 302 CA LEU A 16 -1.206 -4.303 -15.958 1.00 11.44 C ATOM 303 C LEU A 16 -0.202 -5.378 -15.554 1.00 13.33 C ATOM 304 O LEU A 16 1.005 -5.205 -15.718 1.00 21.31 O ATOM 305 CB LEU A 16 -1.147 -3.137 -14.969 1.00 40.54 C ATOM 306 CG LEU A 16 -1.036 -3.514 -13.492 1.00 15.13 C ATOM 307 CD1 LEU A 16 0.422 -3.630 -13.078 1.00 44.11 C ATOM 308 CD2 LEU A 16 -1.759 -2.493 -12.625 1.00 40.10 C ATOM 0 H LEU A 16 -3.096 -4.732 -15.156 1.00 50.34 H new ATOM 0 HA LEU A 16 -0.944 -3.942 -16.953 1.00 11.44 H new ATOM 0 HB2 LEU A 16 -0.294 -2.510 -15.228 1.00 40.54 H new ATOM 0 HB3 LEU A 16 -2.042 -2.529 -15.102 1.00 40.54 H new ATOM 0 HG LEU A 16 -1.511 -4.485 -13.348 1.00 15.13 H new ATOM 0 HD11 LEU A 16 0.480 -3.899 -12.023 1.00 44.11 H new ATOM 0 HD12 LEU A 16 0.910 -4.399 -13.676 1.00 44.11 H new ATOM 0 HD13 LEU A 16 0.922 -2.675 -13.237 1.00 44.11 H new ATOM 0 HD21 LEU A 16 -1.670 -2.777 -11.577 1.00 40.10 H new ATOM 0 HD22 LEU A 16 -1.314 -1.509 -12.773 1.00 40.10 H new ATOM 0 HD23 LEU A 16 -2.812 -2.460 -12.903 1.00 40.10 H new ATOM 320 N GLN A 17 -0.711 -6.487 -15.027 1.00 61.01 N ATOM 321 CA GLN A 17 0.142 -7.591 -14.602 1.00 12.44 C ATOM 322 C GLN A 17 1.107 -7.993 -15.712 1.00 53.42 C ATOM 323 O GLN A 17 2.295 -8.204 -15.469 1.00 51.21 O ATOM 324 CB GLN A 17 -0.711 -8.792 -14.191 1.00 24.44 C ATOM 325 CG GLN A 17 -0.003 -9.743 -13.238 1.00 13.31 C ATOM 326 CD GLN A 17 1.132 -10.496 -13.902 1.00 25.24 C ATOM 327 OE1 GLN A 17 1.089 -10.779 -15.099 1.00 42.33 O ATOM 328 NE2 GLN A 17 2.158 -10.826 -13.125 1.00 71.11 N ATOM 0 H GLN A 17 -1.709 -6.645 -14.884 1.00 61.01 H new ATOM 0 HA GLN A 17 0.725 -7.257 -13.744 1.00 12.44 H new ATOM 0 HB2 GLN A 17 -1.626 -8.433 -13.720 1.00 24.44 H new ATOM 0 HB3 GLN A 17 -1.007 -9.340 -15.085 1.00 24.44 H new ATOM 0 HG2 GLN A 17 0.387 -9.179 -12.391 1.00 13.31 H new ATOM 0 HG3 GLN A 17 -0.724 -10.457 -12.841 1.00 13.31 H new ATOM 0 HE21 GLN A 17 2.152 -10.571 -12.137 1.00 71.11 H new ATOM 0 HE22 GLN A 17 2.951 -11.334 -13.516 1.00 71.11 H new ATOM 337 N ARG A 18 0.588 -8.097 -16.931 1.00 54.01 N ATOM 338 CA ARG A 18 1.403 -8.475 -18.079 1.00 20.31 C ATOM 339 C ARG A 18 2.424 -7.388 -18.403 1.00 33.22 C ATOM 340 O ARG A 18 3.584 -7.680 -18.690 1.00 42.22 O ATOM 341 CB ARG A 18 0.516 -8.736 -19.298 1.00 21.43 C ATOM 342 CG ARG A 18 -0.649 -9.670 -19.014 1.00 54.00 C ATOM 343 CD ARG A 18 -1.404 -10.022 -20.287 1.00 2.24 C ATOM 344 NE ARG A 18 -1.765 -11.436 -20.335 1.00 71.05 N ATOM 345 CZ ARG A 18 -2.701 -11.928 -21.140 1.00 23.12 C ATOM 346 NH1 ARG A 18 -3.366 -11.125 -21.958 1.00 45.44 N ATOM 347 NH2 ARG A 18 -2.973 -13.227 -21.127 1.00 4.24 N ATOM 0 H ARG A 18 -0.393 -7.925 -17.149 1.00 54.01 H new ATOM 0 HA ARG A 18 1.939 -9.390 -17.826 1.00 20.31 H new ATOM 0 HB2 ARG A 18 0.128 -7.786 -19.665 1.00 21.43 H new ATOM 0 HB3 ARG A 18 1.125 -9.161 -20.096 1.00 21.43 H new ATOM 0 HG2 ARG A 18 -0.280 -10.582 -18.545 1.00 54.00 H new ATOM 0 HG3 ARG A 18 -1.329 -9.199 -18.304 1.00 54.00 H new ATOM 0 HD2 ARG A 18 -2.307 -9.415 -20.353 1.00 2.24 H new ATOM 0 HD3 ARG A 18 -0.790 -9.775 -21.153 1.00 2.24 H new ATOM 0 HE ARG A 18 -1.272 -12.081 -19.717 1.00 71.05 H new ATOM 0 HH11 ARG A 18 -3.160 -10.126 -21.971 1.00 45.44 H new ATOM 0 HH12 ARG A 18 -4.084 -11.506 -22.575 1.00 45.44 H new ATOM 0 HH21 ARG A 18 -2.464 -13.848 -20.499 1.00 4.24 H new ATOM 0 HH22 ARG A 18 -3.692 -13.604 -21.745 1.00 4.24 H new ATOM 361 N GLN A 19 1.982 -6.136 -18.354 1.00 51.43 N ATOM 362 CA GLN A 19 2.857 -5.006 -18.644 1.00 10.22 C ATOM 363 C GLN A 19 4.052 -4.986 -17.696 1.00 51.13 C ATOM 364 O GLN A 19 5.202 -5.016 -18.132 1.00 64.20 O ATOM 365 CB GLN A 19 2.082 -3.692 -18.534 1.00 13.25 C ATOM 366 CG GLN A 19 1.883 -2.989 -19.867 1.00 3.34 C ATOM 367 CD GLN A 19 1.764 -1.484 -19.721 1.00 72.50 C ATOM 368 OE1 GLN A 19 0.776 -0.977 -19.190 1.00 35.12 O ATOM 369 NE2 GLN A 19 2.773 -0.762 -20.193 1.00 52.31 N ATOM 0 H GLN A 19 1.024 -5.878 -18.116 1.00 51.43 H new ATOM 0 HA GLN A 19 3.226 -5.117 -19.663 1.00 10.22 H new ATOM 0 HB2 GLN A 19 1.107 -3.891 -18.089 1.00 13.25 H new ATOM 0 HB3 GLN A 19 2.612 -3.023 -17.856 1.00 13.25 H new ATOM 0 HG2 GLN A 19 2.721 -3.221 -20.525 1.00 3.34 H new ATOM 0 HG3 GLN A 19 0.984 -3.376 -20.347 1.00 3.34 H new ATOM 0 HE21 GLN A 19 3.573 -1.225 -20.626 1.00 52.31 H new ATOM 0 HE22 GLN A 19 2.749 0.255 -20.123 1.00 52.31 H new ATOM 378 N ALA A 20 3.771 -4.935 -16.398 1.00 52.54 N ATOM 379 CA ALA A 20 4.822 -4.912 -15.389 1.00 65.33 C ATOM 380 C ALA A 20 5.151 -6.321 -14.907 1.00 73.34 C ATOM 381 O ALA A 20 6.311 -6.734 -14.909 1.00 43.33 O ATOM 382 CB ALA A 20 4.411 -4.034 -14.217 1.00 53.12 C ATOM 0 H ALA A 20 2.824 -4.909 -16.021 1.00 52.54 H new ATOM 0 HA ALA A 20 5.719 -4.493 -15.845 1.00 65.33 H new ATOM 0 HB1 ALA A 20 5.206 -4.027 -13.471 1.00 53.12 H new ATOM 0 HB2 ALA A 20 4.234 -3.018 -14.568 1.00 53.12 H new ATOM 0 HB3 ALA A 20 3.498 -4.428 -13.770 1.00 53.12 H new TER 388 ALA A 20