USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=3 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+ -136:sc= 0 (180deg=-0.151) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HE2:sc= -0.0618 X(o=-0.062,f=-0.17) USER MOD Single : A 7 SER OG : rot 85:sc= 1.13 USER MOD Single : A 9 GLN : amide:sc= -0.169 K(o=-0.17,f=-1.2!) USER MOD Single : A 17 GLN : amide:sc= -0.044 X(o=-0.044,f=-0.034) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.983 -2.364 -1.175 1.00 21.05 N ATOM 2 CA ARG A 1 3.022 -1.343 -1.576 1.00 23.54 C ATOM 3 C ARG A 1 2.270 -1.769 -2.833 1.00 35.54 C ATOM 4 O ARG A 1 1.063 -2.010 -2.794 1.00 31.33 O ATOM 5 CB ARG A 1 3.734 -0.011 -1.821 1.00 35.51 C ATOM 6 CG ARG A 1 2.808 1.193 -1.766 1.00 34.42 C ATOM 7 CD ARG A 1 3.579 2.496 -1.902 1.00 64.33 C ATOM 8 NE ARG A 1 4.250 2.867 -0.660 1.00 4.25 N ATOM 9 CZ ARG A 1 5.256 3.733 -0.598 1.00 22.33 C ATOM 10 NH1 ARG A 1 5.705 4.313 -1.702 1.00 54.12 N ATOM 11 NH2 ARG A 1 5.815 4.020 0.571 1.00 22.30 N ATOM 0 H1 ARG A 1 3.930 -2.505 -0.146 1.00 21.05 H new ATOM 0 H2 ARG A 1 3.762 -3.258 -1.659 1.00 21.05 H new ATOM 0 H3 ARG A 1 4.943 -2.058 -1.434 1.00 21.05 H new ATOM 0 HA ARG A 1 2.302 -1.219 -0.767 1.00 23.54 H new ATOM 0 HB2 ARG A 1 4.522 0.113 -1.078 1.00 35.51 H new ATOM 0 HB3 ARG A 1 4.219 -0.042 -2.797 1.00 35.51 H new ATOM 0 HG2 ARG A 1 2.069 1.121 -2.564 1.00 34.42 H new ATOM 0 HG3 ARG A 1 2.261 1.190 -0.823 1.00 34.42 H new ATOM 0 HD2 ARG A 1 4.317 2.399 -2.698 1.00 64.33 H new ATOM 0 HD3 ARG A 1 2.896 3.292 -2.197 1.00 64.33 H new ATOM 0 HE ARG A 1 3.929 2.438 0.208 1.00 4.25 H new ATOM 0 HH11 ARG A 1 5.278 4.095 -2.602 1.00 54.12 H new ATOM 0 HH12 ARG A 1 6.477 4.977 -1.651 1.00 54.12 H new ATOM 0 HH21 ARG A 1 5.472 3.576 1.423 1.00 22.30 H new ATOM 0 HH22 ARG A 1 6.587 4.685 0.618 1.00 22.30 H new ATOM 25 N TRP A 2 2.990 -1.859 -3.945 1.00 34.52 N ATOM 26 CA TRP A 2 2.389 -2.256 -5.214 1.00 5.23 C ATOM 27 C TRP A 2 1.881 -3.692 -5.151 1.00 3.15 C ATOM 28 O TRP A 2 1.055 -4.105 -5.964 1.00 71.32 O ATOM 29 CB TRP A 2 3.404 -2.110 -6.349 1.00 22.31 C ATOM 30 CG TRP A 2 2.866 -2.528 -7.684 1.00 21.01 C ATOM 31 CD1 TRP A 2 2.864 -3.789 -8.208 1.00 54.05 C ATOM 32 CD2 TRP A 2 2.254 -1.682 -8.664 1.00 32.53 C ATOM 33 NE1 TRP A 2 2.287 -3.778 -9.455 1.00 74.25 N ATOM 34 CE2 TRP A 2 1.903 -2.498 -9.757 1.00 64.24 C ATOM 35 CE3 TRP A 2 1.965 -0.316 -8.723 1.00 25.41 C ATOM 36 CZ2 TRP A 2 1.281 -1.991 -10.895 1.00 4.30 C ATOM 37 CZ3 TRP A 2 1.348 0.186 -9.853 1.00 25.22 C ATOM 38 CH2 TRP A 2 1.011 -0.650 -10.926 1.00 1.40 C ATOM 0 H TRP A 2 3.990 -1.663 -3.994 1.00 34.52 H new ATOM 0 HA TRP A 2 1.541 -1.599 -5.407 1.00 5.23 H new ATOM 0 HB2 TRP A 2 3.729 -1.071 -6.405 1.00 22.31 H new ATOM 0 HB3 TRP A 2 4.286 -2.707 -6.117 1.00 22.31 H new ATOM 0 HD1 TRP A 2 3.258 -4.666 -7.715 1.00 54.05 H new ATOM 0 HE1 TRP A 2 2.164 -4.591 -10.058 1.00 74.25 H new ATOM 0 HE3 TRP A 2 2.219 0.336 -7.900 1.00 25.41 H new ATOM 0 HZ2 TRP A 2 1.021 -2.633 -11.723 1.00 4.30 H new ATOM 0 HZ3 TRP A 2 1.122 1.240 -9.910 1.00 25.22 H new ATOM 0 HH2 TRP A 2 0.528 -0.227 -11.795 1.00 1.40 H new ATOM 49 N LYS A 3 2.380 -4.449 -4.179 1.00 72.22 N ATOM 50 CA LYS A 3 1.975 -5.840 -4.008 1.00 44.43 C ATOM 51 C LYS A 3 0.487 -5.938 -3.691 1.00 33.14 C ATOM 52 O LYS A 3 -0.193 -6.861 -4.139 1.00 33.33 O ATOM 53 CB LYS A 3 2.790 -6.496 -2.892 1.00 5.24 C ATOM 54 CG LYS A 3 2.374 -6.060 -1.498 1.00 14.14 C ATOM 55 CD LYS A 3 3.191 -6.762 -0.426 1.00 41.41 C ATOM 56 CE LYS A 3 2.497 -8.022 0.068 1.00 4.44 C ATOM 57 NZ LYS A 3 2.957 -8.409 1.431 1.00 74.21 N ATOM 0 H LYS A 3 3.065 -4.123 -3.498 1.00 72.22 H new ATOM 0 HA LYS A 3 2.164 -6.365 -4.944 1.00 44.43 H new ATOM 0 HB2 LYS A 3 2.691 -7.579 -2.970 1.00 5.24 H new ATOM 0 HB3 LYS A 3 3.844 -6.261 -3.037 1.00 5.24 H new ATOM 0 HG2 LYS A 3 2.497 -4.981 -1.402 1.00 14.14 H new ATOM 0 HG3 LYS A 3 1.316 -6.275 -1.349 1.00 14.14 H new ATOM 0 HD2 LYS A 3 4.172 -7.018 -0.825 1.00 41.41 H new ATOM 0 HD3 LYS A 3 3.354 -6.083 0.411 1.00 41.41 H new ATOM 0 HE2 LYS A 3 1.419 -7.862 0.080 1.00 4.44 H new ATOM 0 HE3 LYS A 3 2.690 -8.839 -0.627 1.00 4.44 H new ATOM 0 HZ1 LYS A 3 2.461 -9.272 1.733 1.00 74.21 H new ATOM 0 HZ2 LYS A 3 3.982 -8.586 1.414 1.00 74.21 H new ATOM 0 HZ3 LYS A 3 2.750 -7.639 2.099 1.00 74.21 H new ATOM 71 N ARG A 4 -0.013 -4.980 -2.917 1.00 31.45 N ATOM 72 CA ARG A 4 -1.421 -4.960 -2.540 1.00 14.33 C ATOM 73 C ARG A 4 -2.289 -4.494 -3.705 1.00 72.23 C ATOM 74 O ARG A 4 -3.463 -4.854 -3.801 1.00 52.42 O ATOM 75 CB ARG A 4 -1.635 -4.044 -1.333 1.00 50.22 C ATOM 76 CG ARG A 4 -3.099 -3.767 -1.031 1.00 4.35 C ATOM 77 CD ARG A 4 -3.374 -3.800 0.465 1.00 51.44 C ATOM 78 NE ARG A 4 -4.715 -4.295 0.763 1.00 13.42 N ATOM 79 CZ ARG A 4 -5.294 -4.177 1.953 1.00 10.11 C ATOM 80 NH1 ARG A 4 -4.652 -3.584 2.950 1.00 15.33 N ATOM 81 NH2 ARG A 4 -6.517 -4.653 2.147 1.00 14.31 N ATOM 0 H ARG A 4 0.536 -4.208 -2.539 1.00 31.45 H new ATOM 0 HA ARG A 4 -1.714 -5.975 -2.274 1.00 14.33 H new ATOM 0 HB2 ARG A 4 -1.171 -4.497 -0.457 1.00 50.22 H new ATOM 0 HB3 ARG A 4 -1.124 -3.098 -1.510 1.00 50.22 H new ATOM 0 HG2 ARG A 4 -3.376 -2.792 -1.432 1.00 4.35 H new ATOM 0 HG3 ARG A 4 -3.722 -4.507 -1.533 1.00 4.35 H new ATOM 0 HD2 ARG A 4 -2.636 -4.435 0.956 1.00 51.44 H new ATOM 0 HD3 ARG A 4 -3.257 -2.798 0.877 1.00 51.44 H new ATOM 0 HE ARG A 4 -5.236 -4.756 0.017 1.00 13.42 H new ATOM 0 HH11 ARG A 4 -3.711 -3.217 2.804 1.00 15.33 H new ATOM 0 HH12 ARG A 4 -5.099 -3.495 3.863 1.00 15.33 H new ATOM 0 HH21 ARG A 4 -7.014 -5.110 1.382 1.00 14.31 H new ATOM 0 HH22 ARG A 4 -6.961 -4.562 3.061 1.00 14.31 H new ATOM 95 N HIS A 5 -1.704 -3.692 -4.589 1.00 22.10 N ATOM 96 CA HIS A 5 -2.424 -3.177 -5.748 1.00 64.34 C ATOM 97 C HIS A 5 -2.356 -4.163 -6.911 1.00 40.44 C ATOM 98 O HIS A 5 -3.209 -4.149 -7.799 1.00 50.33 O ATOM 99 CB HIS A 5 -1.847 -1.827 -6.175 1.00 0.13 C ATOM 100 CG HIS A 5 -2.891 -0.822 -6.552 1.00 54.11 C ATOM 101 ND1 HIS A 5 -4.086 -1.166 -7.149 1.00 1.20 N ATOM 102 CD2 HIS A 5 -2.916 0.524 -6.413 1.00 10.23 C ATOM 103 CE1 HIS A 5 -4.799 -0.075 -7.362 1.00 14.50 C ATOM 104 NE2 HIS A 5 -4.112 0.965 -6.924 1.00 31.23 N ATOM 0 H HIS A 5 -0.733 -3.385 -4.525 1.00 22.10 H new ATOM 0 HA HIS A 5 -3.469 -3.044 -5.467 1.00 64.34 H new ATOM 0 HB2 HIS A 5 -1.244 -1.425 -5.361 1.00 0.13 H new ATOM 0 HB3 HIS A 5 -1.178 -1.979 -7.022 1.00 0.13 H new ATOM 0 HD1 HIS A 5 -4.374 -2.115 -7.389 1.00 1.20 H new ATOM 0 HD2 HIS A 5 -2.139 1.137 -5.980 1.00 10.23 H new ATOM 0 HE1 HIS A 5 -5.778 -0.039 -7.817 1.00 14.50 H new ATOM 112 N ILE A 6 -1.337 -5.015 -6.900 1.00 21.13 N ATOM 113 CA ILE A 6 -1.159 -6.007 -7.953 1.00 40.31 C ATOM 114 C ILE A 6 -1.742 -7.355 -7.543 1.00 43.10 C ATOM 115 O ILE A 6 -2.293 -8.081 -8.369 1.00 74.54 O ATOM 116 CB ILE A 6 0.328 -6.190 -8.309 1.00 3.34 C ATOM 117 CG1 ILE A 6 0.475 -7.098 -9.531 1.00 31.41 C ATOM 118 CG2 ILE A 6 1.090 -6.762 -7.122 1.00 40.53 C ATOM 119 CD1 ILE A 6 1.766 -7.886 -9.547 1.00 3.20 C ATOM 0 H ILE A 6 -0.622 -5.038 -6.173 1.00 21.13 H new ATOM 0 HA ILE A 6 -1.691 -5.636 -8.829 1.00 40.31 H new ATOM 0 HB ILE A 6 0.751 -5.215 -8.552 1.00 3.34 H new ATOM 0 HG12 ILE A 6 -0.365 -7.792 -9.561 1.00 31.41 H new ATOM 0 HG13 ILE A 6 0.419 -6.490 -10.434 1.00 31.41 H new ATOM 0 HG21 ILE A 6 2.140 -6.886 -7.389 1.00 40.53 H new ATOM 0 HG22 ILE A 6 1.009 -6.081 -6.275 1.00 40.53 H new ATOM 0 HG23 ILE A 6 0.668 -7.730 -6.851 1.00 40.53 H new ATOM 0 HD11 ILE A 6 1.802 -8.508 -10.442 1.00 3.20 H new ATOM 0 HD12 ILE A 6 2.612 -7.199 -9.549 1.00 3.20 H new ATOM 0 HD13 ILE A 6 1.816 -8.521 -8.662 1.00 3.20 H new ATOM 131 N SER A 7 -1.617 -7.682 -6.261 1.00 22.02 N ATOM 132 CA SER A 7 -2.129 -8.944 -5.740 1.00 74.25 C ATOM 133 C SER A 7 -3.593 -9.136 -6.126 1.00 31.15 C ATOM 134 O SER A 7 -4.005 -10.229 -6.513 1.00 13.21 O ATOM 135 CB SER A 7 -1.980 -8.991 -4.219 1.00 13.14 C ATOM 136 OG SER A 7 -0.678 -9.408 -3.846 1.00 72.23 O ATOM 0 H SER A 7 -1.165 -7.090 -5.564 1.00 22.02 H new ATOM 0 HA SER A 7 -1.546 -9.753 -6.179 1.00 74.25 H new ATOM 0 HB2 SER A 7 -2.183 -8.005 -3.800 1.00 13.14 H new ATOM 0 HB3 SER A 7 -2.718 -9.674 -3.799 1.00 13.14 H new ATOM 0 HG SER A 7 -0.075 -8.636 -3.846 1.00 72.23 H new ATOM 142 N GLU A 8 -4.373 -8.065 -6.016 1.00 21.05 N ATOM 143 CA GLU A 8 -5.791 -8.116 -6.351 1.00 41.42 C ATOM 144 C GLU A 8 -5.998 -8.000 -7.859 1.00 24.42 C ATOM 145 O GLU A 8 -6.973 -8.518 -8.403 1.00 2.24 O ATOM 146 CB GLU A 8 -6.548 -6.995 -5.635 1.00 22.44 C ATOM 147 CG GLU A 8 -7.973 -6.812 -6.128 1.00 11.53 C ATOM 148 CD GLU A 8 -8.965 -6.640 -4.994 1.00 12.52 C ATOM 149 OE1 GLU A 8 -9.707 -5.635 -5.003 1.00 74.11 O ATOM 150 OE2 GLU A 8 -8.999 -7.508 -4.098 1.00 33.34 O ATOM 0 H GLU A 8 -4.047 -7.152 -5.698 1.00 21.05 H new ATOM 0 HA GLU A 8 -6.182 -9.078 -6.020 1.00 41.42 H new ATOM 0 HB2 GLU A 8 -6.567 -7.206 -4.566 1.00 22.44 H new ATOM 0 HB3 GLU A 8 -6.004 -6.059 -5.766 1.00 22.44 H new ATOM 0 HG2 GLU A 8 -8.018 -5.940 -6.781 1.00 11.53 H new ATOM 0 HG3 GLU A 8 -8.259 -7.675 -6.729 1.00 11.53 H new ATOM 157 N GLN A 9 -5.073 -7.318 -8.526 1.00 41.14 N ATOM 158 CA GLN A 9 -5.154 -7.134 -9.970 1.00 53.55 C ATOM 159 C GLN A 9 -4.746 -8.406 -10.706 1.00 11.14 C ATOM 160 O GLN A 9 -5.531 -8.976 -11.465 1.00 42.53 O ATOM 161 CB GLN A 9 -4.264 -5.969 -10.408 1.00 63.42 C ATOM 162 CG GLN A 9 -4.854 -5.144 -11.540 1.00 61.23 C ATOM 163 CD GLN A 9 -5.055 -3.691 -11.159 1.00 52.35 C ATOM 164 OE1 GLN A 9 -4.332 -3.150 -10.322 1.00 62.41 O ATOM 165 NE2 GLN A 9 -6.042 -3.049 -11.774 1.00 43.50 N ATOM 0 H GLN A 9 -4.259 -6.884 -8.090 1.00 41.14 H new ATOM 0 HA GLN A 9 -6.189 -6.906 -10.224 1.00 53.55 H new ATOM 0 HB2 GLN A 9 -4.083 -5.319 -9.552 1.00 63.42 H new ATOM 0 HB3 GLN A 9 -3.296 -6.360 -10.721 1.00 63.42 H new ATOM 0 HG2 GLN A 9 -4.196 -5.201 -12.407 1.00 61.23 H new ATOM 0 HG3 GLN A 9 -5.811 -5.573 -11.837 1.00 61.23 H new ATOM 0 HE21 GLN A 9 -6.617 -3.536 -12.461 1.00 43.50 H new ATOM 0 HE22 GLN A 9 -6.225 -2.069 -11.559 1.00 43.50 H new ATOM 174 N LEU A 10 -3.514 -8.847 -10.476 1.00 13.34 N ATOM 175 CA LEU A 10 -3.001 -10.053 -11.116 1.00 50.54 C ATOM 176 C LEU A 10 -3.938 -11.234 -10.884 1.00 4.34 C ATOM 177 O LEU A 10 -3.907 -12.218 -11.623 1.00 12.23 O ATOM 178 CB LEU A 10 -1.605 -10.382 -10.585 1.00 1.52 C ATOM 179 CG LEU A 10 -1.529 -10.810 -9.119 1.00 63.41 C ATOM 180 CD1 LEU A 10 -1.655 -12.321 -8.998 1.00 32.13 C ATOM 181 CD2 LEU A 10 -0.229 -10.330 -8.490 1.00 12.13 C ATOM 0 H LEU A 10 -2.852 -8.387 -9.851 1.00 13.34 H new ATOM 0 HA LEU A 10 -2.940 -9.867 -12.188 1.00 50.54 H new ATOM 0 HB2 LEU A 10 -1.183 -11.179 -11.198 1.00 1.52 H new ATOM 0 HB3 LEU A 10 -0.971 -9.506 -10.720 1.00 1.52 H new ATOM 0 HG LEU A 10 -2.360 -10.352 -8.583 1.00 63.41 H new ATOM 0 HD11 LEU A 10 -1.599 -12.608 -7.948 1.00 32.13 H new ATOM 0 HD12 LEU A 10 -2.612 -12.641 -9.411 1.00 32.13 H new ATOM 0 HD13 LEU A 10 -0.845 -12.799 -9.549 1.00 32.13 H new ATOM 0 HD21 LEU A 10 -0.192 -10.644 -7.447 1.00 12.13 H new ATOM 0 HD22 LEU A 10 0.616 -10.760 -9.028 1.00 12.13 H new ATOM 0 HD23 LEU A 10 -0.178 -9.243 -8.544 1.00 12.13 H new ATOM 193 N ARG A 11 -4.770 -11.128 -9.853 1.00 53.12 N ATOM 194 CA ARG A 11 -5.717 -12.187 -9.524 1.00 3.22 C ATOM 195 C ARG A 11 -6.915 -12.158 -10.468 1.00 61.23 C ATOM 196 O ARG A 11 -7.338 -13.194 -10.981 1.00 73.22 O ATOM 197 CB ARG A 11 -6.191 -12.044 -8.076 1.00 51.05 C ATOM 198 CG ARG A 11 -7.359 -12.951 -7.726 1.00 53.02 C ATOM 199 CD ARG A 11 -7.129 -13.671 -6.407 1.00 32.41 C ATOM 200 NE ARG A 11 -5.956 -14.540 -6.455 1.00 32.10 N ATOM 201 CZ ARG A 11 -5.541 -15.272 -5.427 1.00 2.41 C ATOM 202 NH1 ARG A 11 -6.200 -15.240 -4.277 1.00 1.40 N ATOM 203 NH2 ARG A 11 -4.464 -16.038 -5.548 1.00 51.42 N ATOM 0 H ARG A 11 -4.808 -10.320 -9.231 1.00 53.12 H new ATOM 0 HA ARG A 11 -5.208 -13.144 -9.640 1.00 3.22 H new ATOM 0 HB2 ARG A 11 -5.359 -12.263 -7.407 1.00 51.05 H new ATOM 0 HB3 ARG A 11 -6.480 -11.008 -7.898 1.00 51.05 H new ATOM 0 HG2 ARG A 11 -8.274 -12.361 -7.665 1.00 53.02 H new ATOM 0 HG3 ARG A 11 -7.504 -13.683 -8.521 1.00 53.02 H new ATOM 0 HD2 ARG A 11 -7.004 -12.937 -5.611 1.00 32.41 H new ATOM 0 HD3 ARG A 11 -8.009 -14.264 -6.159 1.00 32.41 H new ATOM 0 HE ARG A 11 -5.426 -14.587 -7.325 1.00 32.10 H new ATOM 0 HH11 ARG A 11 -7.028 -14.652 -4.180 1.00 1.40 H new ATOM 0 HH12 ARG A 11 -5.879 -15.803 -3.489 1.00 1.40 H new ATOM 0 HH21 ARG A 11 -3.954 -16.065 -6.431 1.00 51.42 H new ATOM 0 HH22 ARG A 11 -4.146 -16.600 -4.758 1.00 51.42 H new ATOM 217 N ARG A 12 -7.457 -10.966 -10.693 1.00 4.45 N ATOM 218 CA ARG A 12 -8.607 -10.802 -11.573 1.00 62.44 C ATOM 219 C ARG A 12 -8.188 -10.190 -12.907 1.00 1.44 C ATOM 220 O ARG A 12 -8.266 -10.838 -13.951 1.00 4.54 O ATOM 221 CB ARG A 12 -9.666 -9.923 -10.906 1.00 73.34 C ATOM 222 CG ARG A 12 -11.067 -10.511 -10.960 1.00 50.11 C ATOM 223 CD ARG A 12 -12.124 -9.459 -10.664 1.00 53.44 C ATOM 224 NE ARG A 12 -13.310 -10.035 -10.037 1.00 31.44 N ATOM 225 CZ ARG A 12 -13.323 -10.526 -8.802 1.00 71.23 C ATOM 226 NH1 ARG A 12 -12.220 -10.510 -8.067 1.00 42.42 N ATOM 227 NH2 ARG A 12 -14.442 -11.034 -8.301 1.00 25.41 N ATOM 0 H ARG A 12 -7.118 -10.099 -10.277 1.00 4.45 H new ATOM 0 HA ARG A 12 -9.031 -11.788 -11.763 1.00 62.44 H new ATOM 0 HB2 ARG A 12 -9.389 -9.762 -9.864 1.00 73.34 H new ATOM 0 HB3 ARG A 12 -9.672 -8.946 -11.389 1.00 73.34 H new ATOM 0 HG2 ARG A 12 -11.245 -10.940 -11.946 1.00 50.11 H new ATOM 0 HG3 ARG A 12 -11.150 -11.324 -10.239 1.00 50.11 H new ATOM 0 HD2 ARG A 12 -11.703 -8.696 -10.009 1.00 53.44 H new ATOM 0 HD3 ARG A 12 -12.410 -8.962 -11.591 1.00 53.44 H new ATOM 0 HE ARG A 12 -14.176 -10.062 -10.576 1.00 31.44 H new ATOM 0 HH11 ARG A 12 -11.358 -10.120 -8.449 1.00 42.42 H new ATOM 0 HH12 ARG A 12 -12.233 -10.888 -7.120 1.00 42.42 H new ATOM 0 HH21 ARG A 12 -15.293 -11.048 -8.864 1.00 25.41 H new ATOM 0 HH22 ARG A 12 -14.451 -11.411 -7.353 1.00 25.41 H new ATOM 241 N ARG A 13 -7.745 -8.937 -12.863 1.00 64.52 N ATOM 242 CA ARG A 13 -7.315 -8.237 -14.067 1.00 52.24 C ATOM 243 C ARG A 13 -5.800 -8.059 -14.082 1.00 2.01 C ATOM 244 O ARG A 13 -5.285 -7.002 -13.717 1.00 13.14 O ATOM 245 CB ARG A 13 -8.000 -6.872 -14.161 1.00 35.21 C ATOM 246 CG ARG A 13 -9.037 -6.786 -15.269 1.00 43.35 C ATOM 247 CD ARG A 13 -10.448 -6.705 -14.708 1.00 63.21 C ATOM 248 NE ARG A 13 -10.711 -5.418 -14.071 1.00 5.32 N ATOM 249 CZ ARG A 13 -11.818 -5.148 -13.388 1.00 63.11 C ATOM 250 NH1 ARG A 13 -12.760 -6.072 -13.254 1.00 44.45 N ATOM 251 NH2 ARG A 13 -11.984 -3.953 -12.837 1.00 11.32 N ATOM 0 H ARG A 13 -7.675 -8.387 -12.007 1.00 64.52 H new ATOM 0 HA ARG A 13 -7.601 -8.840 -14.929 1.00 52.24 H new ATOM 0 HB2 ARG A 13 -8.480 -6.649 -13.208 1.00 35.21 H new ATOM 0 HB3 ARG A 13 -7.243 -6.105 -14.324 1.00 35.21 H new ATOM 0 HG2 ARG A 13 -8.839 -5.910 -15.886 1.00 43.35 H new ATOM 0 HG3 ARG A 13 -8.952 -7.658 -15.917 1.00 43.35 H new ATOM 0 HD2 ARG A 13 -11.167 -6.865 -15.511 1.00 63.21 H new ATOM 0 HD3 ARG A 13 -10.596 -7.505 -13.983 1.00 63.21 H new ATOM 0 HE ARG A 13 -10.006 -4.686 -14.155 1.00 5.32 H new ATOM 0 HH11 ARG A 13 -12.635 -6.992 -13.676 1.00 44.45 H new ATOM 0 HH12 ARG A 13 -13.609 -5.862 -12.729 1.00 44.45 H new ATOM 0 HH21 ARG A 13 -11.261 -3.240 -12.937 1.00 11.32 H new ATOM 0 HH22 ARG A 13 -12.834 -3.747 -12.313 1.00 11.32 H new ATOM 265 N ASP A 14 -5.091 -9.100 -14.506 1.00 14.24 N ATOM 266 CA ASP A 14 -3.635 -9.059 -14.568 1.00 40.13 C ATOM 267 C ASP A 14 -3.165 -8.233 -15.762 1.00 15.23 C ATOM 268 O ASP A 14 -2.430 -8.724 -16.618 1.00 41.21 O ATOM 269 CB ASP A 14 -3.067 -10.476 -14.658 1.00 71.22 C ATOM 270 CG ASP A 14 -1.632 -10.556 -14.176 1.00 61.43 C ATOM 271 OD1 ASP A 14 -1.034 -9.492 -13.913 1.00 23.02 O ATOM 272 OD2 ASP A 14 -1.107 -11.684 -14.062 1.00 11.50 O ATOM 0 H ASP A 14 -5.501 -9.982 -14.812 1.00 14.24 H new ATOM 0 HA ASP A 14 -3.270 -8.587 -13.656 1.00 40.13 H new ATOM 0 HB2 ASP A 14 -3.685 -11.150 -14.065 1.00 71.22 H new ATOM 0 HB3 ASP A 14 -3.120 -10.821 -15.691 1.00 71.22 H new ATOM 277 N ARG A 15 -3.596 -6.977 -15.812 1.00 15.44 N ATOM 278 CA ARG A 15 -3.222 -6.083 -16.901 1.00 71.22 C ATOM 279 C ARG A 15 -1.854 -5.457 -16.645 1.00 74.13 C ATOM 280 O ARG A 15 -1.133 -5.112 -17.582 1.00 5.11 O ATOM 281 CB ARG A 15 -4.273 -4.985 -17.073 1.00 35.21 C ATOM 282 CG ARG A 15 -5.700 -5.508 -17.108 1.00 71.22 C ATOM 283 CD ARG A 15 -5.886 -6.545 -18.205 1.00 34.01 C ATOM 284 NE ARG A 15 -7.269 -6.607 -18.670 1.00 74.31 N ATOM 285 CZ ARG A 15 -7.860 -5.632 -19.351 1.00 14.44 C ATOM 286 NH1 ARG A 15 -7.192 -4.525 -19.644 1.00 14.50 N ATOM 287 NH2 ARG A 15 -9.122 -5.762 -19.740 1.00 33.44 N ATOM 0 H ARG A 15 -4.205 -6.555 -15.111 1.00 15.44 H new ATOM 0 HA ARG A 15 -3.168 -6.671 -17.817 1.00 71.22 H new ATOM 0 HB2 ARG A 15 -4.177 -4.270 -16.256 1.00 35.21 H new ATOM 0 HB3 ARG A 15 -4.071 -4.442 -17.996 1.00 35.21 H new ATOM 0 HG2 ARG A 15 -5.951 -5.948 -16.143 1.00 71.22 H new ATOM 0 HG3 ARG A 15 -6.389 -4.679 -17.269 1.00 71.22 H new ATOM 0 HD2 ARG A 15 -5.232 -6.307 -19.044 1.00 34.01 H new ATOM 0 HD3 ARG A 15 -5.584 -7.524 -17.833 1.00 34.01 H new ATOM 0 HE ARG A 15 -7.811 -7.445 -18.460 1.00 74.31 H new ATOM 0 HH11 ARG A 15 -6.222 -4.421 -19.346 1.00 14.50 H new ATOM 0 HH12 ARG A 15 -7.648 -3.778 -20.167 1.00 14.50 H new ATOM 0 HH21 ARG A 15 -9.640 -6.612 -19.516 1.00 33.44 H new ATOM 0 HH22 ARG A 15 -9.574 -5.012 -20.263 1.00 33.44 H new ATOM 301 N LEU A 16 -1.504 -5.313 -15.372 1.00 15.10 N ATOM 302 CA LEU A 16 -0.223 -4.728 -14.992 1.00 53.21 C ATOM 303 C LEU A 16 0.928 -5.422 -15.713 1.00 33.31 C ATOM 304 O LEU A 16 1.724 -4.778 -16.395 1.00 54.22 O ATOM 305 CB LEU A 16 -0.025 -4.825 -13.478 1.00 42.24 C ATOM 306 CG LEU A 16 -1.159 -4.271 -12.616 1.00 12.52 C ATOM 307 CD1 LEU A 16 -0.807 -4.375 -11.140 1.00 13.40 C ATOM 308 CD2 LEU A 16 -1.460 -2.828 -12.994 1.00 14.43 C ATOM 0 H LEU A 16 -2.089 -5.593 -14.585 1.00 15.10 H new ATOM 0 HA LEU A 16 -0.230 -3.678 -15.285 1.00 53.21 H new ATOM 0 HB2 LEU A 16 0.124 -5.873 -13.218 1.00 42.24 H new ATOM 0 HB3 LEU A 16 0.893 -4.298 -13.217 1.00 42.24 H new ATOM 0 HG LEU A 16 -2.053 -4.867 -12.798 1.00 12.52 H new ATOM 0 HD11 LEU A 16 -1.626 -3.976 -10.542 1.00 13.40 H new ATOM 0 HD12 LEU A 16 -0.642 -5.420 -10.878 1.00 13.40 H new ATOM 0 HD13 LEU A 16 0.100 -3.804 -10.941 1.00 13.40 H new ATOM 0 HD21 LEU A 16 -2.270 -2.450 -12.370 1.00 14.43 H new ATOM 0 HD22 LEU A 16 -0.569 -2.218 -12.841 1.00 14.43 H new ATOM 0 HD23 LEU A 16 -1.757 -2.781 -14.042 1.00 14.43 H new ATOM 320 N GLN A 17 1.007 -6.740 -15.558 1.00 2.13 N ATOM 321 CA GLN A 17 2.060 -7.522 -16.195 1.00 40.54 C ATOM 322 C GLN A 17 2.114 -7.242 -17.694 1.00 33.22 C ATOM 323 O GLN A 17 3.173 -7.334 -18.315 1.00 31.14 O ATOM 324 CB GLN A 17 1.835 -9.015 -15.951 1.00 2.33 C ATOM 325 CG GLN A 17 2.873 -9.644 -15.035 1.00 73.00 C ATOM 326 CD GLN A 17 2.251 -10.344 -13.843 1.00 71.50 C ATOM 327 OE1 GLN A 17 2.194 -9.792 -12.744 1.00 71.10 O ATOM 328 NE2 GLN A 17 1.780 -11.568 -14.054 1.00 63.13 N ATOM 0 H GLN A 17 0.355 -7.288 -14.997 1.00 2.13 H new ATOM 0 HA GLN A 17 3.013 -7.229 -15.754 1.00 40.54 H new ATOM 0 HB2 GLN A 17 0.845 -9.159 -15.518 1.00 2.33 H new ATOM 0 HB3 GLN A 17 1.843 -9.537 -16.908 1.00 2.33 H new ATOM 0 HG2 GLN A 17 3.467 -10.360 -15.603 1.00 73.00 H new ATOM 0 HG3 GLN A 17 3.556 -8.872 -14.682 1.00 73.00 H new ATOM 0 HE21 GLN A 17 1.848 -11.988 -14.981 1.00 63.13 H new ATOM 0 HE22 GLN A 17 1.350 -12.088 -13.289 1.00 63.13 H new ATOM 337 N ARG A 18 0.965 -6.901 -18.269 1.00 20.43 N ATOM 338 CA ARG A 18 0.881 -6.610 -19.695 1.00 22.32 C ATOM 339 C ARG A 18 1.305 -5.173 -19.982 1.00 42.02 C ATOM 340 O ARG A 18 1.838 -4.876 -21.051 1.00 3.43 O ATOM 341 CB ARG A 18 -0.543 -6.844 -20.202 1.00 30.31 C ATOM 342 CG ARG A 18 -1.135 -8.174 -19.763 1.00 51.42 C ATOM 343 CD ARG A 18 -2.103 -8.722 -20.800 1.00 51.41 C ATOM 344 NE ARG A 18 -2.341 -10.152 -20.625 1.00 43.12 N ATOM 345 CZ ARG A 18 -3.058 -10.886 -21.468 1.00 73.20 C ATOM 346 NH1 ARG A 18 -3.605 -10.328 -22.539 1.00 13.41 N ATOM 347 NH2 ARG A 18 -3.230 -12.182 -21.241 1.00 25.23 N ATOM 0 H ARG A 18 0.080 -6.820 -17.769 1.00 20.43 H new ATOM 0 HA ARG A 18 1.561 -7.283 -20.218 1.00 22.32 H new ATOM 0 HB2 ARG A 18 -1.183 -6.036 -19.847 1.00 30.31 H new ATOM 0 HB3 ARG A 18 -0.544 -6.797 -21.291 1.00 30.31 H new ATOM 0 HG2 ARG A 18 -0.333 -8.893 -19.596 1.00 51.42 H new ATOM 0 HG3 ARG A 18 -1.652 -8.047 -18.812 1.00 51.42 H new ATOM 0 HD2 ARG A 18 -3.050 -8.186 -20.731 1.00 51.41 H new ATOM 0 HD3 ARG A 18 -1.706 -8.540 -21.799 1.00 51.41 H new ATOM 0 HE ARG A 18 -1.934 -10.612 -19.811 1.00 43.12 H new ATOM 0 HH11 ARG A 18 -3.476 -9.332 -22.717 1.00 13.41 H new ATOM 0 HH12 ARG A 18 -4.155 -10.895 -23.185 1.00 13.41 H new ATOM 0 HH21 ARG A 18 -2.811 -12.616 -20.418 1.00 25.23 H new ATOM 0 HH22 ARG A 18 -3.781 -12.745 -21.889 1.00 25.23 H new ATOM 361 N GLN A 19 1.064 -4.287 -19.021 1.00 52.14 N ATOM 362 CA GLN A 19 1.420 -2.881 -19.172 1.00 73.05 C ATOM 363 C GLN A 19 2.906 -2.664 -18.906 1.00 73.05 C ATOM 364 O GLN A 19 3.655 -2.269 -19.799 1.00 72.34 O ATOM 365 CB GLN A 19 0.588 -2.018 -18.222 1.00 50.44 C ATOM 366 CG GLN A 19 -0.672 -1.454 -18.858 1.00 54.15 C ATOM 367 CD GLN A 19 -1.246 -0.285 -18.081 1.00 61.52 C ATOM 368 OE1 GLN A 19 -0.597 0.749 -17.924 1.00 62.00 O ATOM 369 NE2 GLN A 19 -2.469 -0.444 -17.590 1.00 33.40 N ATOM 0 H GLN A 19 0.624 -4.518 -18.130 1.00 52.14 H new ATOM 0 HA GLN A 19 1.207 -2.586 -20.200 1.00 73.05 H new ATOM 0 HB2 GLN A 19 0.311 -2.614 -17.352 1.00 50.44 H new ATOM 0 HB3 GLN A 19 1.203 -1.194 -17.861 1.00 50.44 H new ATOM 0 HG2 GLN A 19 -0.449 -1.134 -19.876 1.00 54.15 H new ATOM 0 HG3 GLN A 19 -1.422 -2.242 -18.929 1.00 54.15 H new ATOM 0 HE21 GLN A 19 -2.971 -1.318 -17.744 1.00 33.40 H new ATOM 0 HE22 GLN A 19 -2.907 0.308 -17.058 1.00 33.40 H new ATOM 378 N ALA A 20 3.325 -2.924 -17.672 1.00 60.25 N ATOM 379 CA ALA A 20 4.722 -2.759 -17.290 1.00 13.15 C ATOM 380 C ALA A 20 5.292 -4.053 -16.720 1.00 34.44 C ATOM 381 O ALA A 20 4.716 -4.647 -15.807 1.00 22.14 O ATOM 382 CB ALA A 20 4.862 -1.629 -16.280 1.00 40.25 C ATOM 0 H ALA A 20 2.717 -3.250 -16.920 1.00 60.25 H new ATOM 0 HA ALA A 20 5.290 -2.506 -18.185 1.00 13.15 H new ATOM 0 HB1 ALA A 20 5.910 -1.516 -16.003 1.00 40.25 H new ATOM 0 HB2 ALA A 20 4.501 -0.700 -16.721 1.00 40.25 H new ATOM 0 HB3 ALA A 20 4.275 -1.860 -15.391 1.00 40.25 H new TER 388 ALA A 20