USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 147 hydrogens (13 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 ILE N :NH3+ -114:sc= 0.207 (180deg=-0.176) USER MOD Single : A 5 LYS NZ :NH3+ 151:sc= -0.177 (180deg=-1.06) USER MOD Single : A 7 LYS NZ :NH3+ 144:sc= 0.429 (180deg=-0.0864) USER MOD Single : A 101 BGC O2 : rot -11:sc= 0.487 USER MOD Single : A 101 BGC O3 : rot 147:sc= 0.00686 USER MOD Single : A 101 BGC O4 : rot 170:sc= 0.00566 USER MOD Single : A 101 BGC O6 : rot -32:sc= 0.00406 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.249 2.875 -1.138 1.00 33.32 N1+ ATOM 2 CA ILE A 1 3.585 2.382 -1.521 1.00 54.53 C ATOM 3 C ILE A 1 3.476 0.874 -1.778 1.00 61.11 C ATOM 4 O ILE A 1 2.439 0.305 -1.444 1.00 5.25 O ATOM 5 CB ILE A 1 4.643 2.742 -0.441 1.00 40.12 C ATOM 6 CG1 ILE A 1 4.345 2.141 0.959 1.00 32.11 C ATOM 7 CG2 ILE A 1 4.853 4.268 -0.363 1.00 24.31 C ATOM 8 CD1 ILE A 1 5.531 2.224 1.930 1.00 34.13 C ATOM 0 H1 ILE A 1 1.893 3.520 -1.872 1.00 33.32 H new ATOM 0 H2 ILE A 1 1.597 2.071 -1.039 1.00 33.32 H new ATOM 0 H3 ILE A 1 2.313 3.382 -0.232 1.00 33.32 H new ATOM 0 HA ILE A 1 3.929 2.867 -2.435 1.00 54.53 H new ATOM 0 HB ILE A 1 5.572 2.274 -0.766 1.00 40.12 H new ATOM 0 HG12 ILE A 1 3.493 2.662 1.395 1.00 32.11 H new ATOM 0 HG13 ILE A 1 4.054 1.097 0.842 1.00 32.11 H new ATOM 0 HG21 ILE A 1 5.598 4.494 0.400 1.00 24.31 H new ATOM 0 HG22 ILE A 1 5.199 4.638 -1.328 1.00 24.31 H new ATOM 0 HG23 ILE A 1 3.911 4.752 -0.105 1.00 24.31 H new ATOM 0 HD11 ILE A 1 5.249 1.785 2.887 1.00 34.13 H new ATOM 0 HD12 ILE A 1 6.379 1.678 1.516 1.00 34.13 H new ATOM 0 HD13 ILE A 1 5.808 3.268 2.077 1.00 34.13 H new ATOM 20 N LEU A 2 4.508 0.239 -2.345 1.00 33.43 N ATOM 21 CA LEU A 2 4.547 -1.191 -2.643 1.00 2.13 C ATOM 22 C LEU A 2 5.950 -1.685 -2.240 1.00 60.11 C ATOM 23 O LEU A 2 6.906 -1.351 -2.940 1.00 73.45 O ATOM 24 CB LEU A 2 4.187 -1.390 -4.138 1.00 31.44 C ATOM 25 CG LEU A 2 3.726 -2.809 -4.541 1.00 63.14 C ATOM 26 CD1 LEU A 2 3.062 -2.779 -5.928 1.00 3.41 C ATOM 27 CD2 LEU A 2 4.862 -3.843 -4.534 1.00 0.33 C ATOM 0 H LEU A 2 5.363 0.724 -2.616 1.00 33.43 H new ATOM 0 HA LEU A 2 3.820 -1.782 -2.086 1.00 2.13 H new ATOM 0 HB2 LEU A 2 3.397 -0.685 -4.398 1.00 31.44 H new ATOM 0 HB3 LEU A 2 5.058 -1.128 -4.739 1.00 31.44 H new ATOM 0 HG LEU A 2 3.006 -3.123 -3.785 1.00 63.14 H new ATOM 0 HD11 LEU A 2 2.742 -3.785 -6.200 1.00 3.41 H new ATOM 0 HD12 LEU A 2 2.196 -2.117 -5.903 1.00 3.41 H new ATOM 0 HD13 LEU A 2 3.777 -2.414 -6.666 1.00 3.41 H new ATOM 0 HD21 LEU A 2 4.469 -4.817 -4.826 1.00 0.33 H new ATOM 0 HD22 LEU A 2 5.636 -3.538 -5.238 1.00 0.33 H new ATOM 0 HD23 LEU A 2 5.288 -3.909 -3.533 1.00 0.33 H new ATOM 39 N PRO A 3 6.122 -2.404 -1.108 1.00 60.51 N ATOM 40 CA PRO A 3 7.428 -2.944 -0.707 1.00 64.32 C ATOM 41 C PRO A 3 7.724 -4.253 -1.466 1.00 50.42 C ATOM 42 O PRO A 3 6.873 -5.141 -1.525 1.00 30.13 O ATOM 43 CB PRO A 3 7.279 -3.206 0.800 1.00 71.00 C ATOM 44 CG PRO A 3 5.796 -3.493 1.002 1.00 44.34 C ATOM 45 CD PRO A 3 5.100 -2.675 -0.090 1.00 55.53 C ATOM 0 HA PRO A 3 8.253 -2.267 -0.931 1.00 64.32 H new ATOM 0 HB2 PRO A 3 7.892 -4.050 1.117 1.00 71.00 H new ATOM 0 HB3 PRO A 3 7.598 -2.343 1.385 1.00 71.00 H new ATOM 0 HG2 PRO A 3 5.579 -4.557 0.901 1.00 44.34 H new ATOM 0 HG3 PRO A 3 5.465 -3.193 1.996 1.00 44.34 H new ATOM 0 HD2 PRO A 3 4.262 -3.227 -0.516 1.00 55.53 H new ATOM 0 HD3 PRO A 3 4.697 -1.747 0.315 1.00 55.53 H new ATOM 53 N TRP A 4 8.927 -4.384 -2.037 1.00 61.53 N ATOM 54 CA TRP A 4 9.364 -5.583 -2.763 1.00 71.12 C ATOM 55 C TRP A 4 10.885 -5.803 -2.673 1.00 64.35 C ATOM 56 O TRP A 4 11.446 -6.548 -3.472 1.00 13.23 O ATOM 57 CB TRP A 4 8.792 -5.598 -4.204 1.00 13.51 C ATOM 58 CG TRP A 4 8.086 -6.842 -4.674 1.00 61.30 C ATOM 59 CD1 TRP A 4 6.748 -7.040 -4.614 1.00 14.13 C ATOM 60 CD2 TRP A 4 8.620 -8.007 -5.376 1.00 23.02 C ATOM 61 NE1 TRP A 4 6.405 -8.194 -5.293 1.00 1.42 N ATOM 62 CE2 TRP A 4 7.525 -8.832 -5.788 1.00 73.44 C ATOM 63 CE3 TRP A 4 9.914 -8.433 -5.755 1.00 74.22 C ATOM 64 CZ2 TRP A 4 7.707 -9.998 -6.553 1.00 0.30 C ATOM 65 CZ3 TRP A 4 10.112 -9.614 -6.498 1.00 24.13 C ATOM 66 CH2 TRP A 4 9.012 -10.393 -6.902 1.00 33.03 C ATOM 0 H TRP A 4 9.635 -3.650 -2.008 1.00 61.53 H new ATOM 0 HA TRP A 4 8.941 -6.457 -2.268 1.00 71.12 H new ATOM 0 HB2 TRP A 4 8.095 -4.765 -4.295 1.00 13.51 H new ATOM 0 HB3 TRP A 4 9.615 -5.402 -4.891 1.00 13.51 H new ATOM 0 HD1 TRP A 4 6.049 -6.390 -4.108 1.00 14.13 H new ATOM 0 HE1 TRP A 4 5.450 -8.530 -5.413 1.00 1.42 H new ATOM 0 HE3 TRP A 4 10.770 -7.840 -5.469 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 6.856 -10.583 -6.869 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 11.113 -9.923 -6.759 1.00 24.13 H new ATOM 0 HH2 TRP A 4 9.169 -11.292 -7.479 1.00 33.03 H new ATOM 77 N LYS A 5 11.581 -5.180 -1.705 1.00 51.43 N ATOM 78 CA LYS A 5 13.029 -5.342 -1.506 1.00 30.10 C ATOM 79 C LYS A 5 13.306 -6.657 -0.744 1.00 34.24 C ATOM 80 O LYS A 5 13.757 -6.625 0.402 1.00 4.12 O ATOM 81 CB LYS A 5 13.597 -4.168 -0.671 1.00 53.45 C ATOM 82 CG LYS A 5 13.493 -2.772 -1.300 1.00 74.44 C ATOM 83 CD LYS A 5 14.536 -1.770 -0.752 1.00 32.22 C ATOM 84 CE LYS A 5 14.529 -1.553 0.777 1.00 71.12 C ATOM 85 NZ LYS A 5 15.230 -2.629 1.511 1.00 60.44 N1+ ATOM 0 H LYS A 5 11.149 -4.545 -1.034 1.00 51.43 H new ATOM 0 HA LYS A 5 13.508 -5.361 -2.485 1.00 30.10 H new ATOM 0 HB2 LYS A 5 13.081 -4.150 0.289 1.00 53.45 H new ATOM 0 HB3 LYS A 5 14.647 -4.372 -0.464 1.00 53.45 H new ATOM 0 HG2 LYS A 5 13.616 -2.858 -2.380 1.00 74.44 H new ATOM 0 HG3 LYS A 5 12.493 -2.376 -1.124 1.00 74.44 H new ATOM 0 HD2 LYS A 5 15.528 -2.112 -1.046 1.00 32.22 H new ATOM 0 HD3 LYS A 5 14.375 -0.807 -1.236 1.00 32.22 H new ATOM 0 HE2 LYS A 5 15.000 -0.597 1.006 1.00 71.12 H new ATOM 0 HE3 LYS A 5 13.498 -1.493 1.126 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 15.627 -2.246 2.393 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 14.558 -3.391 1.736 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 15.998 -3.008 0.921 1.00 60.44 H new ATOM 99 N TRP A 6 12.977 -7.779 -1.391 1.00 10.01 N ATOM 100 CA TRP A 6 12.819 -9.136 -0.868 1.00 33.32 C ATOM 101 C TRP A 6 11.378 -9.328 -0.366 1.00 41.55 C ATOM 102 O TRP A 6 10.702 -8.361 -0.008 1.00 40.21 O ATOM 103 CB TRP A 6 13.923 -9.574 0.123 1.00 33.41 C ATOM 104 CG TRP A 6 14.062 -11.042 0.407 1.00 50.45 C ATOM 105 CD1 TRP A 6 13.862 -12.052 -0.474 1.00 1.12 C ATOM 106 CD2 TRP A 6 14.448 -11.681 1.662 1.00 13.01 C ATOM 107 NE1 TRP A 6 14.088 -13.260 0.150 1.00 44.55 N ATOM 108 CE2 TRP A 6 14.469 -13.095 1.464 1.00 71.24 C ATOM 109 CE3 TRP A 6 14.800 -11.209 2.948 1.00 75.32 C ATOM 110 CZ2 TRP A 6 14.832 -13.992 2.485 1.00 60.34 C ATOM 111 CZ3 TRP A 6 15.169 -12.097 3.980 1.00 34.45 C ATOM 112 CH2 TRP A 6 15.192 -13.485 3.748 1.00 61.53 C ATOM 0 H TRP A 6 12.797 -7.755 -2.395 1.00 10.01 H new ATOM 0 HA TRP A 6 12.974 -9.836 -1.689 1.00 33.32 H new ATOM 0 HB2 TRP A 6 14.878 -9.214 -0.259 1.00 33.41 H new ATOM 0 HB3 TRP A 6 13.745 -9.064 1.070 1.00 33.41 H new ATOM 0 HD1 TRP A 6 13.570 -11.929 -1.507 1.00 1.12 H new ATOM 0 HE1 TRP A 6 13.986 -14.167 -0.306 1.00 44.55 H new ATOM 0 HE3 TRP A 6 14.786 -10.147 3.144 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 14.834 -15.056 2.302 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 15.435 -11.710 4.953 1.00 34.45 H new ATOM 0 HH2 TRP A 6 15.486 -14.160 4.538 1.00 61.53 H new ATOM 123 N LYS A 7 10.883 -10.568 -0.398 1.00 5.03 N ATOM 124 CA LYS A 7 9.537 -10.955 0.000 1.00 10.53 C ATOM 125 C LYS A 7 9.478 -12.478 0.150 1.00 73.35 C ATOM 126 O LYS A 7 10.208 -13.197 -0.535 1.00 14.52 O ATOM 127 CB LYS A 7 8.467 -10.371 -0.959 1.00 64.53 C ATOM 128 CG LYS A 7 8.692 -10.607 -2.473 1.00 45.51 C ATOM 129 CD LYS A 7 8.096 -11.910 -3.044 1.00 22.03 C ATOM 130 CE LYS A 7 6.567 -12.012 -2.938 1.00 43.21 C ATOM 131 NZ LYS A 7 5.910 -10.833 -3.536 1.00 62.12 N1+ ATOM 0 H LYS A 7 11.439 -11.362 -0.717 1.00 5.03 H new ATOM 0 HA LYS A 7 9.297 -10.524 0.972 1.00 10.53 H new ATOM 0 HB2 LYS A 7 7.499 -10.794 -0.688 1.00 64.53 H new ATOM 0 HB3 LYS A 7 8.405 -9.296 -0.787 1.00 64.53 H new ATOM 0 HG2 LYS A 7 8.268 -9.765 -3.020 1.00 45.51 H new ATOM 0 HG3 LYS A 7 9.765 -10.605 -2.667 1.00 45.51 H new ATOM 0 HD2 LYS A 7 8.381 -11.996 -4.092 1.00 22.03 H new ATOM 0 HD3 LYS A 7 8.541 -12.757 -2.522 1.00 22.03 H new ATOM 0 HE2 LYS A 7 6.225 -12.916 -3.441 1.00 43.21 H new ATOM 0 HE3 LYS A 7 6.278 -12.101 -1.891 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 5.028 -11.126 -4.003 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 5.693 -10.141 -2.791 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 6.545 -10.400 -4.237 1.00 62.12 H new ATOM 145 N TRP A 8 8.600 -12.960 1.033 1.00 25.42 N ATOM 146 CA TRP A 8 8.412 -14.376 1.346 1.00 1.54 C ATOM 147 C TRP A 8 7.339 -14.991 0.421 1.00 22.23 C ATOM 148 O TRP A 8 6.667 -14.281 -0.338 1.00 32.13 O ATOM 149 CB TRP A 8 7.928 -14.463 2.815 1.00 54.32 C ATOM 150 CG TRP A 8 8.456 -15.630 3.591 1.00 71.22 C ATOM 151 CD1 TRP A 8 7.747 -16.712 3.977 1.00 54.22 C ATOM 152 CD2 TRP A 8 9.809 -15.835 4.100 1.00 43.22 C ATOM 153 NE1 TRP A 8 8.571 -17.584 4.660 1.00 53.12 N ATOM 154 CE2 TRP A 8 9.852 -17.090 4.781 1.00 61.44 C ATOM 155 CE3 TRP A 8 11.007 -15.084 4.063 1.00 22.23 C ATOM 156 CZ2 TRP A 8 11.020 -17.575 5.390 1.00 23.22 C ATOM 157 CZ3 TRP A 8 12.183 -15.555 4.682 1.00 24.30 C ATOM 158 CH2 TRP A 8 12.192 -16.799 5.342 1.00 71.34 C ATOM 0 H TRP A 8 7.979 -12.352 1.568 1.00 25.42 H new ATOM 0 HA TRP A 8 9.345 -14.922 1.202 1.00 1.54 H new ATOM 0 HB2 TRP A 8 8.213 -13.546 3.330 1.00 54.32 H new ATOM 0 HB3 TRP A 8 6.839 -14.506 2.820 1.00 54.32 H new ATOM 0 HD1 TRP A 8 6.697 -16.871 3.782 1.00 54.22 H new ATOM 0 HE1 TRP A 8 8.268 -18.485 5.030 1.00 53.12 H new ATOM 0 HE3 TRP A 8 11.021 -14.133 3.552 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 11.019 -18.533 5.889 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 13.082 -14.958 4.650 1.00 24.30 H new ATOM 0 HH2 TRP A 8 13.097 -17.156 5.810 1.00 71.34 H new ATOM 169 N THR A 9 7.174 -16.312 0.500 1.00 25.21 N ATOM 170 CA THR A 9 6.177 -17.134 -0.181 1.00 12.20 C ATOM 171 C THR A 9 5.527 -18.101 0.834 1.00 41.15 C ATOM 172 O THR A 9 6.171 -18.461 1.822 1.00 51.33 O ATOM 173 CB THR A 9 6.803 -17.865 -1.399 1.00 24.02 C ATOM 174 OG1 THR A 9 8.021 -18.527 -0.990 1.00 31.33 O ATOM 175 CG2 THR A 9 6.985 -16.999 -2.665 1.00 64.25 C ATOM 0 H THR A 9 7.784 -16.879 1.090 1.00 25.21 H new ATOM 0 HA THR A 9 5.387 -16.500 -0.583 1.00 12.20 H new ATOM 0 HB THR A 9 6.078 -18.612 -1.722 1.00 24.02 H new ATOM 0 HG21 THR A 9 7.429 -17.602 -3.457 1.00 64.25 H new ATOM 0 HG22 THR A 9 6.015 -16.626 -2.993 1.00 64.25 H new ATOM 0 HG23 THR A 9 7.640 -16.157 -2.439 1.00 64.25 H new ATOM 182 N PRO A 10 4.262 -18.537 0.637 1.00 64.31 N ATOM 183 CA PRO A 10 3.598 -19.475 1.552 1.00 2.10 C ATOM 184 C PRO A 10 4.095 -20.917 1.346 1.00 50.42 C ATOM 185 O PRO A 10 4.503 -21.295 0.248 1.00 64.11 O ATOM 186 CB PRO A 10 2.106 -19.353 1.206 1.00 12.40 C ATOM 187 CG PRO A 10 2.085 -18.955 -0.264 1.00 75.21 C ATOM 188 CD PRO A 10 3.363 -18.133 -0.450 1.00 61.22 C ATOM 0 HA PRO A 10 3.807 -19.242 2.596 1.00 2.10 H new ATOM 0 HB2 PRO A 10 1.583 -20.295 1.369 1.00 12.40 H new ATOM 0 HB3 PRO A 10 1.615 -18.604 1.827 1.00 12.40 H new ATOM 0 HG2 PRO A 10 2.077 -19.830 -0.913 1.00 75.21 H new ATOM 0 HG3 PRO A 10 1.197 -18.371 -0.506 1.00 75.21 H new ATOM 0 HD2 PRO A 10 3.814 -18.327 -1.423 1.00 61.22 H new ATOM 0 HD3 PRO A 10 3.151 -17.065 -0.405 1.00 61.22 H new ATOM 196 N TRP A 11 3.976 -21.756 2.385 1.00 54.54 N ATOM 197 CA TRP A 11 4.409 -23.161 2.428 1.00 50.30 C ATOM 198 C TRP A 11 3.467 -24.110 1.639 1.00 70.12 C ATOM 199 O TRP A 11 3.334 -25.293 1.947 1.00 11.11 O ATOM 200 CB TRP A 11 4.496 -23.581 3.915 1.00 55.51 C ATOM 201 CG TRP A 11 5.405 -24.736 4.222 1.00 51.24 C ATOM 202 CD1 TRP A 11 5.025 -25.923 4.750 1.00 14.21 C ATOM 203 CD2 TRP A 11 6.854 -24.820 4.051 1.00 54.12 C ATOM 204 NE1 TRP A 11 6.133 -26.730 4.915 1.00 31.04 N ATOM 205 CE2 TRP A 11 7.290 -26.103 4.502 1.00 60.15 C ATOM 206 CE3 TRP A 11 7.851 -23.939 3.566 1.00 72.31 C ATOM 207 CZ2 TRP A 11 8.640 -26.493 4.472 1.00 20.02 C ATOM 208 CZ3 TRP A 11 9.209 -24.318 3.532 1.00 54.03 C ATOM 209 CH2 TRP A 11 9.603 -25.593 3.984 1.00 12.23 C ATOM 0 H TRP A 11 3.553 -21.458 3.264 1.00 54.54 H new ATOM 0 HA TRP A 11 5.381 -23.245 1.941 1.00 50.30 H new ATOM 0 HB2 TRP A 11 4.827 -22.720 4.496 1.00 55.51 H new ATOM 0 HB3 TRP A 11 3.493 -23.832 4.260 1.00 55.51 H new ATOM 0 HD1 TRP A 11 4.011 -26.197 5.003 1.00 14.21 H new ATOM 0 HE1 TRP A 11 6.100 -27.676 5.296 1.00 31.04 H new ATOM 0 HE3 TRP A 11 7.566 -22.958 3.215 1.00 72.31 H new ATOM 0 HZ2 TRP A 11 8.934 -27.472 4.820 1.00 20.02 H new ATOM 0 HZ3 TRP A 11 9.950 -23.628 3.158 1.00 54.03 H new ATOM 0 HH2 TRP A 11 10.644 -25.879 3.956 1.00 12.23 H new ATOM 220 N ARG A 12 2.795 -23.591 0.608 1.00 31.42 N ATOM 221 CA ARG A 12 2.036 -24.298 -0.408 1.00 63.44 C ATOM 222 C ARG A 12 2.374 -23.576 -1.715 1.00 23.55 C ATOM 223 O ARG A 12 2.054 -22.396 -1.857 1.00 40.05 O ATOM 224 CB ARG A 12 0.518 -24.313 -0.093 1.00 10.42 C ATOM 225 CG ARG A 12 0.106 -24.934 1.259 1.00 22.13 C ATOM 226 CD ARG A 12 0.413 -26.436 1.406 1.00 35.24 C ATOM 227 NE ARG A 12 -0.534 -27.288 0.661 1.00 32.40 N ATOM 228 CZ ARG A 12 -0.399 -28.609 0.463 1.00 31.31 C ATOM 229 NH1 ARG A 12 0.675 -29.253 0.930 1.00 53.43 N ATOM 230 NH2 ARG A 12 -1.346 -29.281 -0.199 1.00 53.25 N1+ ATOM 0 H ARG A 12 2.771 -22.583 0.457 1.00 31.42 H new ATOM 0 HA ARG A 12 2.298 -25.355 -0.463 1.00 63.44 H new ATOM 0 HB2 ARG A 12 0.152 -23.287 -0.124 1.00 10.42 H new ATOM 0 HB3 ARG A 12 0.009 -24.857 -0.889 1.00 10.42 H new ATOM 0 HG2 ARG A 12 0.613 -24.395 2.059 1.00 22.13 H new ATOM 0 HG3 ARG A 12 -0.964 -24.782 1.401 1.00 22.13 H new ATOM 0 HD2 ARG A 12 1.426 -26.632 1.053 1.00 35.24 H new ATOM 0 HD3 ARG A 12 0.385 -26.706 2.462 1.00 35.24 H new ATOM 0 HE ARG A 12 -1.358 -26.837 0.264 1.00 32.40 H new ATOM 0 HH11 ARG A 12 1.396 -28.741 1.439 1.00 53.43 H new ATOM 0 HH12 ARG A 12 0.774 -30.257 0.778 1.00 53.43 H new ATOM 0 HH21 ARG A 12 -2.168 -28.790 -0.552 1.00 53.25 H new ATOM 0 HH22 ARG A 12 -1.247 -30.285 -0.351 1.00 53.25 H new ATOM 244 N ARG A 13 3.046 -24.259 -2.649 1.00 1.32 N ATOM 245 CA ARG A 13 3.616 -23.692 -3.873 1.00 1.31 C ATOM 246 C ARG A 13 2.490 -23.459 -4.907 1.00 64.25 C ATOM 247 O ARG A 13 2.422 -24.100 -5.952 1.00 20.10 O ATOM 248 CB ARG A 13 4.701 -24.680 -4.386 1.00 72.30 C ATOM 249 CG ARG A 13 5.743 -24.103 -5.372 1.00 73.43 C ATOM 250 CD ARG A 13 5.241 -23.899 -6.812 1.00 12.25 C ATOM 251 NE ARG A 13 6.340 -23.638 -7.756 1.00 23.31 N ATOM 252 CZ ARG A 13 6.202 -23.403 -9.070 1.00 35.45 C ATOM 253 NH1 ARG A 13 4.992 -23.428 -9.637 1.00 50.01 N ATOM 254 NH2 ARG A 13 7.283 -23.145 -9.811 1.00 23.45 N1+ ATOM 0 H ARG A 13 3.213 -25.262 -2.568 1.00 1.32 H new ATOM 0 HA ARG A 13 4.082 -22.723 -3.692 1.00 1.31 H new ATOM 0 HB2 ARG A 13 5.232 -25.082 -3.524 1.00 72.30 H new ATOM 0 HB3 ARG A 13 4.199 -25.518 -4.870 1.00 72.30 H new ATOM 0 HG2 ARG A 13 6.092 -23.145 -4.987 1.00 73.43 H new ATOM 0 HG3 ARG A 13 6.605 -24.770 -5.396 1.00 73.43 H new ATOM 0 HD2 ARG A 13 4.693 -24.785 -7.132 1.00 12.25 H new ATOM 0 HD3 ARG A 13 4.540 -23.065 -6.835 1.00 12.25 H new ATOM 0 HE ARG A 13 7.288 -23.636 -7.379 1.00 23.31 H new ATOM 0 HH11 ARG A 13 4.167 -23.626 -9.070 1.00 50.01 H new ATOM 0 HH12 ARG A 13 4.893 -23.249 -10.636 1.00 50.01 H new ATOM 0 HH21 ARG A 13 8.206 -23.128 -9.378 1.00 23.45 H new ATOM 0 HH22 ARG A 13 7.185 -22.966 -10.810 1.00 23.45 H new HETATM 268 N NH2 A 14 1.581 -22.543 -4.611 1.00 0.00 N TER 271 NH2 A 14 HETATM 272 C2 BGC A 101 10.178 -18.232 0.029 1.00 71.31 C HETATM 273 C3 BGC A 101 11.576 -17.644 -0.190 1.00 71.24 C HETATM 274 C4 BGC A 101 12.132 -18.124 -1.536 1.00 4.11 C HETATM 275 C5 BGC A 101 11.160 -17.717 -2.670 1.00 34.14 C HETATM 276 C6 BGC A 101 11.592 -18.249 -4.049 1.00 25.50 C HETATM 277 C1 BGC A 101 9.275 -17.898 -1.173 1.00 41.34 C HETATM 278 O2 BGC A 101 9.618 -17.666 1.209 1.00 31.21 O HETATM 279 O3 BGC A 101 12.446 -18.018 0.880 1.00 12.43 O HETATM 280 O4 BGC A 101 13.438 -17.588 -1.734 1.00 61.30 O HETATM 281 O5 BGC A 101 9.879 -18.298 -2.385 1.00 43.14 O HETATM 282 O6 BGC A 101 10.670 -17.879 -5.077 1.00 3.44 O HETATM 0 H6C2 BGC A 101 12.582 -17.863 -4.293 1.00 25.50 H new HETATM 0 H6C1 BGC A 101 11.674 -19.335 -4.009 1.00 25.50 H new HETATM 0 HD BGC A 101 13.855 -18.019 -2.509 1.00 61.30 H new HETATM 0 HC BGC A 101 13.359 -18.119 0.539 1.00 12.43 H new HETATM 0 HB BGC A 101 10.311 -17.172 1.695 1.00 31.21 H new HETATM 0 H6 BGC A 101 9.765 -17.835 -4.704 1.00 3.44 H new HETATM 0 H5 BGC A 101 11.143 -16.628 -2.708 1.00 34.14 H new HETATM 0 H4 BGC A 101 12.217 -19.211 -1.543 1.00 4.11 H new HETATM 0 H3 BGC A 101 11.509 -16.556 -0.206 1.00 71.24 H new HETATM 0 H2 BGC A 101 10.251 -19.315 0.131 1.00 71.31 H new