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+ -140:sc= -0.125 (180deg=-0.207) 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 87:sc= 1.18 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.13 K(o=-0.13,f=-2.5!) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.139 -2.752 -1.007 1.00 74.34 N ATOM 2 CA ARG A 1 3.016 -1.825 -0.927 1.00 63.22 C ATOM 3 C ARG A 1 2.067 -2.017 -2.107 1.00 22.25 C ATOM 4 O ARG A 1 0.919 -2.426 -1.932 1.00 24.22 O ATOM 5 CB ARG A 1 3.521 -0.381 -0.895 1.00 21.51 C ATOM 6 CG ARG A 1 3.010 0.416 0.293 1.00 15.25 C ATOM 7 CD ARG A 1 4.141 0.807 1.231 1.00 63.11 C ATOM 8 NE ARG A 1 3.657 1.123 2.572 1.00 52.52 N ATOM 9 CZ ARG A 1 3.064 2.270 2.887 1.00 24.35 C ATOM 10 NH1 ARG A 1 2.884 3.203 1.963 1.00 12.12 N ATOM 11 NH2 ARG A 1 2.651 2.484 4.130 1.00 73.01 N ATOM 0 H1 ARG A 1 4.359 -3.114 -0.057 1.00 74.34 H new ATOM 0 H2 ARG A 1 3.890 -3.546 -1.631 1.00 74.34 H new ATOM 0 H3 ARG A 1 4.970 -2.258 -1.390 1.00 74.34 H new ATOM 0 HA ARG A 1 2.470 -2.033 -0.007 1.00 63.22 H new ATOM 0 HB2 ARG A 1 4.611 -0.386 -0.876 1.00 21.51 H new ATOM 0 HB3 ARG A 1 3.220 0.121 -1.815 1.00 21.51 H new ATOM 0 HG2 ARG A 1 2.503 1.314 -0.061 1.00 15.25 H new ATOM 0 HG3 ARG A 1 2.272 -0.173 0.837 1.00 15.25 H new ATOM 0 HD2 ARG A 1 4.862 -0.009 1.289 1.00 63.11 H new ATOM 0 HD3 ARG A 1 4.668 1.670 0.823 1.00 63.11 H new ATOM 0 HE ARG A 1 3.781 0.426 3.306 1.00 52.52 H new ATOM 0 HH11 ARG A 1 3.201 3.042 1.007 1.00 12.12 H new ATOM 0 HH12 ARG A 1 2.429 4.082 2.208 1.00 12.12 H new ATOM 0 HH21 ARG A 1 2.789 1.768 4.844 1.00 73.01 H new ATOM 0 HH22 ARG A 1 2.196 3.364 4.372 1.00 73.01 H new ATOM 25 N TRP A 2 2.554 -1.719 -3.305 1.00 42.14 N ATOM 26 CA TRP A 2 1.749 -1.858 -4.514 1.00 30.24 C ATOM 27 C TRP A 2 1.477 -3.327 -4.820 1.00 13.20 C ATOM 28 O TRP A 2 0.561 -3.655 -5.575 1.00 45.45 O ATOM 29 CB TRP A 2 2.454 -1.199 -5.700 1.00 62.11 C ATOM 30 CG TRP A 2 1.676 -1.288 -6.978 1.00 12.22 C ATOM 31 CD1 TRP A 2 1.851 -2.196 -7.983 1.00 12.23 C ATOM 32 CD2 TRP A 2 0.601 -0.435 -7.388 1.00 4.14 C ATOM 33 NE1 TRP A 2 0.950 -1.959 -8.993 1.00 11.33 N ATOM 34 CE2 TRP A 2 0.172 -0.884 -8.652 1.00 35.45 C ATOM 35 CE3 TRP A 2 -0.041 0.663 -6.809 1.00 42.33 C ATOM 36 CZ2 TRP A 2 -0.869 -0.272 -9.345 1.00 33.14 C ATOM 37 CZ3 TRP A 2 -1.073 1.270 -7.499 1.00 14.04 C ATOM 38 CH2 TRP A 2 -1.480 0.801 -8.755 1.00 10.12 C ATOM 0 H TRP A 2 3.502 -1.379 -3.466 1.00 42.14 H new ATOM 0 HA TRP A 2 0.795 -1.358 -4.345 1.00 30.24 H new ATOM 0 HB2 TRP A 2 2.638 -0.150 -5.467 1.00 62.11 H new ATOM 0 HB3 TRP A 2 3.427 -1.669 -5.842 1.00 62.11 H new ATOM 0 HD1 TRP A 2 2.589 -2.984 -7.984 1.00 12.23 H new ATOM 0 HE1 TRP A 2 0.873 -2.496 -9.857 1.00 11.33 H new ATOM 0 HE3 TRP A 2 0.264 1.030 -5.840 1.00 42.33 H new ATOM 0 HZ2 TRP A 2 -1.183 -0.631 -10.314 1.00 33.14 H new ATOM 0 HZ3 TRP A 2 -1.575 2.121 -7.062 1.00 14.04 H new ATOM 0 HH2 TRP A 2 -2.292 1.296 -9.267 1.00 10.12 H new ATOM 49 N LYS A 3 2.276 -4.208 -4.229 1.00 64.11 N ATOM 50 CA LYS A 3 2.121 -5.643 -4.437 1.00 40.13 C ATOM 51 C LYS A 3 0.747 -6.115 -3.971 1.00 43.35 C ATOM 52 O LYS A 3 0.143 -6.995 -4.584 1.00 34.13 O ATOM 53 CB LYS A 3 3.215 -6.409 -3.691 1.00 4.14 C ATOM 54 CG LYS A 3 3.004 -6.461 -2.187 1.00 41.34 C ATOM 55 CD LYS A 3 4.099 -7.257 -1.498 1.00 32.25 C ATOM 56 CE LYS A 3 4.814 -6.425 -0.444 1.00 32.20 C ATOM 57 NZ LYS A 3 5.111 -7.218 0.781 1.00 10.01 N ATOM 0 H LYS A 3 3.039 -3.953 -3.601 1.00 64.11 H new ATOM 0 HA LYS A 3 2.211 -5.842 -5.505 1.00 40.13 H new ATOM 0 HB2 LYS A 3 3.263 -7.427 -4.078 1.00 4.14 H new ATOM 0 HB3 LYS A 3 4.179 -5.944 -3.898 1.00 4.14 H new ATOM 0 HG2 LYS A 3 2.983 -5.448 -1.786 1.00 41.34 H new ATOM 0 HG3 LYS A 3 2.035 -6.910 -1.970 1.00 41.34 H new ATOM 0 HD2 LYS A 3 3.668 -8.143 -1.033 1.00 32.25 H new ATOM 0 HD3 LYS A 3 4.819 -7.604 -2.239 1.00 32.25 H new ATOM 0 HE2 LYS A 3 5.744 -6.035 -0.858 1.00 32.20 H new ATOM 0 HE3 LYS A 3 4.198 -5.566 -0.180 1.00 32.20 H new ATOM 0 HZ1 LYS A 3 5.598 -6.616 1.475 1.00 10.01 H new ATOM 0 HZ2 LYS A 3 4.222 -7.569 1.191 1.00 10.01 H new ATOM 0 HZ3 LYS A 3 5.720 -8.024 0.534 1.00 10.01 H new ATOM 71 N ARG A 4 0.260 -5.523 -2.886 1.00 1.30 N ATOM 72 CA ARG A 4 -1.042 -5.883 -2.339 1.00 15.21 C ATOM 73 C ARG A 4 -2.168 -5.279 -3.173 1.00 53.04 C ATOM 74 O ARG A 4 -3.271 -5.824 -3.235 1.00 22.22 O ATOM 75 CB ARG A 4 -1.158 -5.410 -0.889 1.00 35.45 C ATOM 76 CG ARG A 4 -2.565 -5.521 -0.323 1.00 2.23 C ATOM 77 CD ARG A 4 -2.554 -6.082 1.090 1.00 33.35 C ATOM 78 NE ARG A 4 -2.488 -5.027 2.098 1.00 34.32 N ATOM 79 CZ ARG A 4 -3.503 -4.219 2.383 1.00 51.41 C ATOM 80 NH1 ARG A 4 -4.656 -4.344 1.740 1.00 43.14 N ATOM 81 NH2 ARG A 4 -3.366 -3.282 3.313 1.00 31.42 N ATOM 0 H ARG A 4 0.748 -4.792 -2.368 1.00 1.30 H new ATOM 0 HA ARG A 4 -1.133 -6.969 -2.369 1.00 15.21 H new ATOM 0 HB2 ARG A 4 -0.479 -5.995 -0.269 1.00 35.45 H new ATOM 0 HB3 ARG A 4 -0.831 -4.372 -0.827 1.00 35.45 H new ATOM 0 HG2 ARG A 4 -3.036 -4.538 -0.322 1.00 2.23 H new ATOM 0 HG3 ARG A 4 -3.167 -6.163 -0.966 1.00 2.23 H new ATOM 0 HD2 ARG A 4 -3.451 -6.680 1.249 1.00 33.35 H new ATOM 0 HD3 ARG A 4 -1.701 -6.750 1.208 1.00 33.35 H new ATOM 0 HE ARG A 4 -1.615 -4.904 2.611 1.00 34.32 H new ATOM 0 HH11 ARG A 4 -4.765 -5.062 1.024 1.00 43.14 H new ATOM 0 HH12 ARG A 4 -5.433 -3.722 1.961 1.00 43.14 H new ATOM 0 HH21 ARG A 4 -2.481 -3.182 3.810 1.00 31.42 H new ATOM 0 HH22 ARG A 4 -4.146 -2.662 3.531 1.00 31.42 H new ATOM 95 N HIS A 5 -1.883 -4.150 -3.814 1.00 11.31 N ATOM 96 CA HIS A 5 -2.872 -3.472 -4.645 1.00 4.50 C ATOM 97 C HIS A 5 -2.865 -4.032 -6.064 1.00 31.41 C ATOM 98 O HIS A 5 -3.838 -3.885 -6.804 1.00 41.52 O ATOM 99 CB HIS A 5 -2.597 -1.968 -4.677 1.00 45.12 C ATOM 100 CG HIS A 5 -3.251 -1.215 -3.560 1.00 22.22 C ATOM 101 ND1 HIS A 5 -2.823 -1.289 -2.251 1.00 33.11 N ATOM 102 CD2 HIS A 5 -4.307 -0.368 -3.562 1.00 23.31 C ATOM 103 CE1 HIS A 5 -3.589 -0.522 -1.496 1.00 0.30 C ATOM 104 NE2 HIS A 5 -4.497 0.049 -2.267 1.00 62.34 N ATOM 0 H HIS A 5 -0.976 -3.685 -3.774 1.00 11.31 H new ATOM 0 HA HIS A 5 -3.856 -3.645 -4.210 1.00 4.50 H new ATOM 0 HB2 HIS A 5 -1.520 -1.803 -4.634 1.00 45.12 H new ATOM 0 HB3 HIS A 5 -2.943 -1.564 -5.628 1.00 45.12 H new ATOM 0 HD2 HIS A 5 -4.891 -0.075 -4.422 1.00 23.31 H new ATOM 0 HE1 HIS A 5 -3.490 -0.385 -0.429 1.00 0.30 H new ATOM 0 HE2 HIS A 5 -5.221 0.694 -1.952 1.00 62.34 H new ATOM 112 N ILE A 6 -1.763 -4.675 -6.436 1.00 12.12 N ATOM 113 CA ILE A 6 -1.631 -5.257 -7.765 1.00 72.54 C ATOM 114 C ILE A 6 -1.917 -6.755 -7.740 1.00 62.22 C ATOM 115 O ILE A 6 -2.494 -7.303 -8.679 1.00 31.40 O ATOM 116 CB ILE A 6 -0.223 -5.024 -8.345 1.00 34.40 C ATOM 117 CG1 ILE A 6 -0.169 -5.474 -9.806 1.00 61.34 C ATOM 118 CG2 ILE A 6 0.819 -5.763 -7.518 1.00 74.15 C ATOM 119 CD1 ILE A 6 1.215 -5.879 -10.263 1.00 4.41 C ATOM 0 H ILE A 6 -0.949 -4.806 -5.835 1.00 12.12 H new ATOM 0 HA ILE A 6 -2.364 -4.760 -8.401 1.00 72.54 H new ATOM 0 HB ILE A 6 -0.001 -3.958 -8.305 1.00 34.40 H new ATOM 0 HG12 ILE A 6 -0.849 -6.315 -9.944 1.00 61.34 H new ATOM 0 HG13 ILE A 6 -0.530 -4.665 -10.441 1.00 61.34 H new ATOM 0 HG21 ILE A 6 1.809 -5.589 -7.940 1.00 74.15 H new ATOM 0 HG22 ILE A 6 0.793 -5.399 -6.491 1.00 74.15 H new ATOM 0 HG23 ILE A 6 0.602 -6.831 -7.530 1.00 74.15 H new ATOM 0 HD11 ILE A 6 1.178 -6.186 -11.308 1.00 4.41 H new ATOM 0 HD12 ILE A 6 1.895 -5.034 -10.157 1.00 4.41 H new ATOM 0 HD13 ILE A 6 1.571 -6.709 -9.653 1.00 4.41 H new ATOM 131 N SER A 7 -1.510 -7.412 -6.658 1.00 41.53 N ATOM 132 CA SER A 7 -1.720 -8.847 -6.511 1.00 12.12 C ATOM 133 C SER A 7 -3.180 -9.211 -6.762 1.00 54.32 C ATOM 134 O SER A 7 -3.478 -10.197 -7.435 1.00 22.33 O ATOM 135 CB SER A 7 -1.303 -9.304 -5.112 1.00 5.12 C ATOM 136 OG SER A 7 0.092 -9.550 -5.051 1.00 34.42 O ATOM 0 H SER A 7 -1.033 -6.973 -5.871 1.00 41.53 H new ATOM 0 HA SER A 7 -1.104 -9.357 -7.251 1.00 12.12 H new ATOM 0 HB2 SER A 7 -1.573 -8.542 -4.381 1.00 5.12 H new ATOM 0 HB3 SER A 7 -1.847 -10.210 -4.844 1.00 5.12 H new ATOM 0 HG SER A 7 0.562 -8.718 -4.834 1.00 34.42 H new ATOM 142 N GLU A 8 -4.087 -8.406 -6.216 1.00 43.25 N ATOM 143 CA GLU A 8 -5.516 -8.643 -6.381 1.00 30.33 C ATOM 144 C GLU A 8 -5.997 -8.147 -7.741 1.00 53.20 C ATOM 145 O GLU A 8 -6.897 -8.732 -8.344 1.00 24.25 O ATOM 146 CB GLU A 8 -6.302 -7.951 -5.265 1.00 51.25 C ATOM 147 CG GLU A 8 -7.809 -8.092 -5.405 1.00 4.13 C ATOM 148 CD GLU A 8 -8.535 -6.770 -5.252 1.00 41.51 C ATOM 149 OE1 GLU A 8 -8.329 -6.096 -4.221 1.00 1.12 O ATOM 150 OE2 GLU A 8 -9.309 -6.409 -6.163 1.00 1.50 O ATOM 0 H GLU A 8 -3.857 -7.585 -5.656 1.00 43.25 H new ATOM 0 HA GLU A 8 -5.689 -9.718 -6.325 1.00 30.33 H new ATOM 0 HB2 GLU A 8 -5.994 -8.365 -4.305 1.00 51.25 H new ATOM 0 HB3 GLU A 8 -6.044 -6.892 -5.253 1.00 51.25 H new ATOM 0 HG2 GLU A 8 -8.041 -8.519 -6.381 1.00 4.13 H new ATOM 0 HG3 GLU A 8 -8.176 -8.793 -4.655 1.00 4.13 H new ATOM 157 N GLN A 9 -5.392 -7.064 -8.217 1.00 42.41 N ATOM 158 CA GLN A 9 -5.759 -6.488 -9.505 1.00 53.52 C ATOM 159 C GLN A 9 -5.297 -7.380 -10.652 1.00 45.54 C ATOM 160 O GLN A 9 -6.106 -7.850 -11.453 1.00 33.15 O ATOM 161 CB GLN A 9 -5.155 -5.090 -9.654 1.00 23.31 C ATOM 162 CG GLN A 9 -6.103 -4.081 -10.281 1.00 45.11 C ATOM 163 CD GLN A 9 -6.482 -2.965 -9.327 1.00 62.41 C ATOM 164 OE1 GLN A 9 -5.867 -1.899 -9.325 1.00 3.30 O ATOM 165 NE2 GLN A 9 -7.500 -3.206 -8.509 1.00 70.14 N ATOM 0 H GLN A 9 -4.646 -6.568 -7.730 1.00 42.41 H new ATOM 0 HA GLN A 9 -6.846 -6.412 -9.544 1.00 53.52 H new ATOM 0 HB2 GLN A 9 -4.851 -4.728 -8.672 1.00 23.31 H new ATOM 0 HB3 GLN A 9 -4.253 -5.156 -10.263 1.00 23.31 H new ATOM 0 HG2 GLN A 9 -5.637 -3.653 -11.168 1.00 45.11 H new ATOM 0 HG3 GLN A 9 -7.006 -4.594 -10.612 1.00 45.11 H new ATOM 0 HE21 GLN A 9 -7.982 -4.104 -8.545 1.00 70.14 H new ATOM 0 HE22 GLN A 9 -7.800 -2.493 -7.845 1.00 70.14 H new ATOM 174 N LEU A 10 -3.990 -7.608 -10.727 1.00 71.23 N ATOM 175 CA LEU A 10 -3.419 -8.444 -11.778 1.00 23.15 C ATOM 176 C LEU A 10 -4.035 -9.839 -11.759 1.00 72.10 C ATOM 177 O LEU A 10 -3.980 -10.566 -12.751 1.00 73.01 O ATOM 178 CB LEU A 10 -1.901 -8.542 -11.609 1.00 74.44 C ATOM 179 CG LEU A 10 -1.410 -9.384 -10.431 1.00 42.31 C ATOM 180 CD1 LEU A 10 -1.229 -10.834 -10.850 1.00 23.43 C ATOM 181 CD2 LEU A 10 -0.109 -8.820 -9.879 1.00 43.51 C ATOM 0 H LEU A 10 -3.306 -7.226 -10.073 1.00 71.23 H new ATOM 0 HA LEU A 10 -3.643 -7.981 -12.739 1.00 23.15 H new ATOM 0 HB2 LEU A 10 -1.479 -8.955 -12.525 1.00 74.44 H new ATOM 0 HB3 LEU A 10 -1.502 -7.534 -11.500 1.00 74.44 H new ATOM 0 HG LEU A 10 -2.163 -9.347 -9.643 1.00 42.31 H new ATOM 0 HD11 LEU A 10 -0.879 -11.418 -9.999 1.00 23.43 H new ATOM 0 HD12 LEU A 10 -2.182 -11.234 -11.197 1.00 23.43 H new ATOM 0 HD13 LEU A 10 -0.496 -10.891 -11.655 1.00 23.43 H new ATOM 0 HD21 LEU A 10 0.226 -9.431 -9.041 1.00 43.51 H new ATOM 0 HD22 LEU A 10 0.651 -8.827 -10.660 1.00 43.51 H new ATOM 0 HD23 LEU A 10 -0.271 -7.797 -9.540 1.00 43.51 H new ATOM 193 N ARG A 11 -4.624 -10.205 -10.625 1.00 64.41 N ATOM 194 CA ARG A 11 -5.252 -11.513 -10.478 1.00 3.22 C ATOM 195 C ARG A 11 -6.629 -11.532 -11.135 1.00 45.35 C ATOM 196 O ARG A 11 -7.037 -12.538 -11.715 1.00 21.44 O ATOM 197 CB ARG A 11 -5.377 -11.878 -8.998 1.00 23.53 C ATOM 198 CG ARG A 11 -6.238 -13.105 -8.744 1.00 0.11 C ATOM 199 CD ARG A 11 -5.569 -14.064 -7.771 1.00 52.34 C ATOM 200 NE ARG A 11 -5.363 -13.457 -6.459 1.00 42.11 N ATOM 201 CZ ARG A 11 -6.330 -13.298 -5.563 1.00 20.25 C ATOM 202 NH1 ARG A 11 -7.564 -13.700 -5.835 1.00 43.02 N ATOM 203 NH2 ARG A 11 -6.064 -12.737 -4.390 1.00 22.21 N ATOM 0 H ARG A 11 -4.679 -9.615 -9.795 1.00 64.41 H new ATOM 0 HA ARG A 11 -4.621 -12.249 -10.975 1.00 3.22 H new ATOM 0 HB2 ARG A 11 -4.381 -12.052 -8.590 1.00 23.53 H new ATOM 0 HB3 ARG A 11 -5.799 -11.030 -8.458 1.00 23.53 H new ATOM 0 HG2 ARG A 11 -7.205 -12.796 -8.346 1.00 0.11 H new ATOM 0 HG3 ARG A 11 -6.431 -13.617 -9.687 1.00 0.11 H new ATOM 0 HD2 ARG A 11 -6.182 -14.959 -7.664 1.00 52.34 H new ATOM 0 HD3 ARG A 11 -4.609 -14.382 -8.178 1.00 52.34 H new ATOM 0 HE ARG A 11 -4.425 -13.138 -6.218 1.00 42.11 H new ATOM 0 HH11 ARG A 11 -7.773 -14.133 -6.735 1.00 43.02 H new ATOM 0 HH12 ARG A 11 -8.304 -13.576 -5.144 1.00 43.02 H new ATOM 0 HH21 ARG A 11 -5.116 -12.427 -4.176 1.00 22.21 H new ATOM 0 HH22 ARG A 11 -6.808 -12.615 -3.703 1.00 22.21 H new ATOM 217 N ARG A 12 -7.339 -10.413 -11.041 1.00 50.52 N ATOM 218 CA ARG A 12 -8.670 -10.301 -11.625 1.00 72.22 C ATOM 219 C ARG A 12 -8.588 -10.150 -13.141 1.00 41.23 C ATOM 220 O ARG A 12 -8.371 -11.124 -13.861 1.00 62.54 O ATOM 221 CB ARG A 12 -9.417 -9.109 -11.023 1.00 24.43 C ATOM 222 CG ARG A 12 -9.922 -9.358 -9.611 1.00 3.32 C ATOM 223 CD ARG A 12 -10.612 -8.128 -9.042 1.00 34.10 C ATOM 224 NE ARG A 12 -12.051 -8.328 -8.893 1.00 73.31 N ATOM 225 CZ ARG A 12 -12.600 -8.989 -7.880 1.00 34.10 C ATOM 226 NH1 ARG A 12 -11.835 -9.510 -6.931 1.00 63.12 N ATOM 227 NH2 ARG A 12 -13.918 -9.129 -7.814 1.00 73.22 N ATOM 0 H ARG A 12 -7.015 -9.571 -10.566 1.00 50.52 H new ATOM 0 HA ARG A 12 -9.217 -11.216 -11.397 1.00 72.22 H new ATOM 0 HB2 ARG A 12 -8.756 -8.242 -11.016 1.00 24.43 H new ATOM 0 HB3 ARG A 12 -10.263 -8.860 -11.664 1.00 24.43 H new ATOM 0 HG2 ARG A 12 -10.617 -10.198 -9.615 1.00 3.32 H new ATOM 0 HG3 ARG A 12 -9.087 -9.638 -8.969 1.00 3.32 H new ATOM 0 HD2 ARG A 12 -10.177 -7.884 -8.072 1.00 34.10 H new ATOM 0 HD3 ARG A 12 -10.430 -7.275 -9.696 1.00 34.10 H new ATOM 0 HE ARG A 12 -12.668 -7.939 -9.606 1.00 73.31 H new ATOM 0 HH11 ARG A 12 -10.822 -9.404 -6.977 1.00 63.12 H new ATOM 0 HH12 ARG A 12 -12.260 -10.017 -6.155 1.00 63.12 H new ATOM 0 HH21 ARG A 12 -14.510 -8.729 -8.542 1.00 73.22 H new ATOM 0 HH22 ARG A 12 -14.339 -9.637 -7.036 1.00 73.22 H new ATOM 241 N ARG A 13 -8.763 -8.922 -13.619 1.00 12.14 N ATOM 242 CA ARG A 13 -8.711 -8.643 -15.049 1.00 24.43 C ATOM 243 C ARG A 13 -7.648 -7.593 -15.359 1.00 71.12 C ATOM 244 O ARG A 13 -7.152 -7.511 -16.483 1.00 53.30 O ATOM 245 CB ARG A 13 -10.076 -8.166 -15.548 1.00 22.34 C ATOM 246 CG ARG A 13 -10.563 -6.897 -14.868 1.00 33.45 C ATOM 247 CD ARG A 13 -11.564 -6.150 -15.735 1.00 35.15 C ATOM 248 NE ARG A 13 -12.867 -6.029 -15.086 1.00 34.31 N ATOM 249 CZ ARG A 13 -13.822 -5.204 -15.502 1.00 62.30 C ATOM 250 NH1 ARG A 13 -13.620 -4.432 -16.561 1.00 20.13 N ATOM 251 NH2 ARG A 13 -14.981 -5.151 -14.859 1.00 73.20 N ATOM 0 H ARG A 13 -8.942 -8.104 -13.036 1.00 12.14 H new ATOM 0 HA ARG A 13 -8.447 -9.566 -15.565 1.00 24.43 H new ATOM 0 HB2 ARG A 13 -10.021 -7.994 -16.623 1.00 22.34 H new ATOM 0 HB3 ARG A 13 -10.808 -8.957 -15.389 1.00 22.34 H new ATOM 0 HG2 ARG A 13 -11.024 -7.149 -13.913 1.00 33.45 H new ATOM 0 HG3 ARG A 13 -9.713 -6.250 -14.651 1.00 33.45 H new ATOM 0 HD2 ARG A 13 -11.178 -5.156 -15.960 1.00 35.15 H new ATOM 0 HD3 ARG A 13 -11.679 -6.670 -16.686 1.00 35.15 H new ATOM 0 HE ARG A 13 -13.054 -6.610 -14.269 1.00 34.31 H new ATOM 0 HH11 ARG A 13 -12.730 -4.471 -17.058 1.00 20.13 H new ATOM 0 HH12 ARG A 13 -14.354 -3.799 -16.879 1.00 20.13 H new ATOM 0 HH21 ARG A 13 -15.140 -5.744 -14.044 1.00 73.20 H new ATOM 0 HH22 ARG A 13 -15.713 -4.517 -15.179 1.00 73.20 H new ATOM 265 N ASP A 14 -7.304 -6.793 -14.356 1.00 53.44 N ATOM 266 CA ASP A 14 -6.300 -5.748 -14.522 1.00 15.23 C ATOM 267 C ASP A 14 -4.894 -6.340 -14.518 1.00 54.52 C ATOM 268 O ASP A 14 -4.066 -5.992 -13.676 1.00 52.12 O ATOM 269 CB ASP A 14 -6.431 -4.705 -13.411 1.00 11.14 C ATOM 270 CG ASP A 14 -7.433 -3.619 -13.751 1.00 1.03 C ATOM 271 OD1 ASP A 14 -8.526 -3.956 -14.252 1.00 51.32 O ATOM 272 OD2 ASP A 14 -7.124 -2.432 -13.515 1.00 20.45 O ATOM 0 H ASP A 14 -7.705 -6.848 -13.420 1.00 53.44 H new ATOM 0 HA ASP A 14 -6.469 -5.265 -15.485 1.00 15.23 H new ATOM 0 HB2 ASP A 14 -6.734 -5.198 -12.487 1.00 11.14 H new ATOM 0 HB3 ASP A 14 -5.457 -4.252 -13.226 1.00 11.14 H new ATOM 277 N ARG A 15 -4.633 -7.236 -15.464 1.00 43.30 N ATOM 278 CA ARG A 15 -3.328 -7.878 -15.568 1.00 42.54 C ATOM 279 C ARG A 15 -2.301 -6.927 -16.177 1.00 55.34 C ATOM 280 O ARG A 15 -1.712 -7.217 -17.219 1.00 65.20 O ATOM 281 CB ARG A 15 -3.427 -9.148 -16.415 1.00 21.15 C ATOM 282 CG ARG A 15 -2.205 -10.046 -16.311 1.00 43.41 C ATOM 283 CD ARG A 15 -1.918 -10.750 -17.628 1.00 22.12 C ATOM 284 NE ARG A 15 -2.726 -11.955 -17.791 1.00 73.33 N ATOM 285 CZ ARG A 15 -2.540 -12.838 -18.766 1.00 73.40 C ATOM 286 NH1 ARG A 15 -1.578 -12.652 -19.659 1.00 74.12 N ATOM 287 NH2 ARG A 15 -3.317 -13.911 -18.848 1.00 52.03 N ATOM 0 H ARG A 15 -5.307 -7.534 -16.169 1.00 43.30 H new ATOM 0 HA ARG A 15 -3.001 -8.144 -14.563 1.00 42.54 H new ATOM 0 HB2 ARG A 15 -4.308 -9.711 -16.109 1.00 21.15 H new ATOM 0 HB3 ARG A 15 -3.574 -8.868 -17.458 1.00 21.15 H new ATOM 0 HG2 ARG A 15 -1.339 -9.452 -16.018 1.00 43.41 H new ATOM 0 HG3 ARG A 15 -2.362 -10.787 -15.528 1.00 43.41 H new ATOM 0 HD2 ARG A 15 -2.114 -10.067 -18.455 1.00 22.12 H new ATOM 0 HD3 ARG A 15 -0.861 -11.013 -17.676 1.00 22.12 H new ATOM 0 HE ARG A 15 -3.474 -12.128 -17.120 1.00 73.33 H new ATOM 0 HH11 ARG A 15 -0.978 -11.829 -19.599 1.00 74.12 H new ATOM 0 HH12 ARG A 15 -1.438 -13.332 -20.406 1.00 74.12 H new ATOM 0 HH21 ARG A 15 -4.058 -14.058 -18.162 1.00 52.03 H new ATOM 0 HH22 ARG A 15 -3.174 -14.588 -19.597 1.00 52.03 H new ATOM 301 N LEU A 16 -2.094 -5.790 -15.522 1.00 24.22 N ATOM 302 CA LEU A 16 -1.139 -4.796 -15.998 1.00 43.45 C ATOM 303 C LEU A 16 0.219 -5.433 -16.276 1.00 72.30 C ATOM 304 O LEU A 16 0.966 -4.973 -17.139 1.00 31.02 O ATOM 305 CB LEU A 16 -0.987 -3.672 -14.971 1.00 61.33 C ATOM 306 CG LEU A 16 -0.545 -4.099 -13.571 1.00 43.50 C ATOM 307 CD1 LEU A 16 0.955 -3.908 -13.404 1.00 13.34 C ATOM 308 CD2 LEU A 16 -1.306 -3.316 -12.510 1.00 65.33 C ATOM 0 H LEU A 16 -2.575 -5.534 -14.660 1.00 24.22 H new ATOM 0 HA LEU A 16 -1.521 -4.379 -16.930 1.00 43.45 H new ATOM 0 HB2 LEU A 16 -0.265 -2.951 -15.355 1.00 61.33 H new ATOM 0 HB3 LEU A 16 -1.941 -3.152 -14.886 1.00 61.33 H new ATOM 0 HG LEU A 16 -0.772 -5.158 -13.445 1.00 43.50 H new ATOM 0 HD11 LEU A 16 1.252 -4.217 -12.402 1.00 13.34 H new ATOM 0 HD12 LEU A 16 1.483 -4.513 -14.141 1.00 13.34 H new ATOM 0 HD13 LEU A 16 1.206 -2.857 -13.549 1.00 13.34 H new ATOM 0 HD21 LEU A 16 -0.979 -3.633 -11.520 1.00 65.33 H new ATOM 0 HD22 LEU A 16 -1.110 -2.251 -12.634 1.00 65.33 H new ATOM 0 HD23 LEU A 16 -2.375 -3.503 -12.616 1.00 65.33 H new ATOM 320 N GLN A 17 0.529 -6.496 -15.540 1.00 43.33 N ATOM 321 CA GLN A 17 1.796 -7.197 -15.709 1.00 24.21 C ATOM 322 C GLN A 17 2.036 -7.544 -17.175 1.00 0.43 C ATOM 323 O GLN A 17 3.177 -7.582 -17.635 1.00 23.42 O ATOM 324 CB GLN A 17 1.815 -8.471 -14.862 1.00 1.21 C ATOM 325 CG GLN A 17 3.117 -8.680 -14.106 1.00 44.22 C ATOM 326 CD GLN A 17 4.116 -9.515 -14.884 1.00 11.44 C ATOM 327 OE1 GLN A 17 3.856 -9.917 -16.018 1.00 42.10 O ATOM 328 NE2 GLN A 17 5.267 -9.780 -14.276 1.00 54.41 N ATOM 0 H GLN A 17 -0.079 -6.890 -14.822 1.00 43.33 H new ATOM 0 HA GLN A 17 2.595 -6.535 -15.376 1.00 24.21 H new ATOM 0 HB2 GLN A 17 0.992 -8.435 -14.148 1.00 1.21 H new ATOM 0 HB3 GLN A 17 1.638 -9.330 -15.509 1.00 1.21 H new ATOM 0 HG2 GLN A 17 3.560 -7.711 -13.877 1.00 44.22 H new ATOM 0 HG3 GLN A 17 2.906 -9.167 -13.154 1.00 44.22 H new ATOM 0 HE21 GLN A 17 5.440 -9.426 -13.335 1.00 54.41 H new ATOM 0 HE22 GLN A 17 5.978 -10.337 -14.750 1.00 54.41 H new ATOM 337 N ARG A 18 0.953 -7.795 -17.903 1.00 0.11 N ATOM 338 CA ARG A 18 1.046 -8.140 -19.316 1.00 51.34 C ATOM 339 C ARG A 18 1.101 -6.883 -20.180 1.00 51.01 C ATOM 340 O ARG A 18 1.718 -6.877 -21.245 1.00 31.41 O ATOM 341 CB ARG A 18 -0.145 -9.005 -19.731 1.00 74.05 C ATOM 342 CG ARG A 18 -0.252 -9.215 -21.233 1.00 65.30 C ATOM 343 CD ARG A 18 -1.417 -8.437 -21.823 1.00 71.35 C ATOM 344 NE ARG A 18 -1.036 -7.717 -23.036 1.00 34.23 N ATOM 345 CZ ARG A 18 -1.845 -6.882 -23.679 1.00 4.35 C ATOM 346 NH1 ARG A 18 -3.072 -6.662 -23.227 1.00 3.00 N ATOM 347 NH2 ARG A 18 -1.426 -6.263 -24.775 1.00 64.53 N ATOM 0 H ARG A 18 0.001 -7.766 -17.538 1.00 0.11 H new ATOM 0 HA ARG A 18 1.966 -8.704 -19.467 1.00 51.34 H new ATOM 0 HB2 ARG A 18 -0.066 -9.976 -19.242 1.00 74.05 H new ATOM 0 HB3 ARG A 18 -1.063 -8.541 -19.371 1.00 74.05 H new ATOM 0 HG2 ARG A 18 0.676 -8.902 -21.712 1.00 65.30 H new ATOM 0 HG3 ARG A 18 -0.378 -10.277 -21.445 1.00 65.30 H new ATOM 0 HD2 ARG A 18 -2.233 -9.123 -22.050 1.00 71.35 H new ATOM 0 HD3 ARG A 18 -1.792 -7.729 -21.084 1.00 71.35 H new ATOM 0 HE ARG A 18 -0.098 -7.863 -23.409 1.00 34.23 H new ATOM 0 HH11 ARG A 18 -3.397 -7.134 -22.383 1.00 3.00 H new ATOM 0 HH12 ARG A 18 -3.691 -6.020 -23.723 1.00 3.00 H new ATOM 0 HH21 ARG A 18 -0.482 -6.428 -25.125 1.00 64.53 H new ATOM 0 HH22 ARG A 18 -2.048 -5.622 -25.268 1.00 64.53 H new ATOM 361 N GLN A 19 0.451 -5.822 -19.713 1.00 42.44 N ATOM 362 CA GLN A 19 0.426 -4.560 -20.444 1.00 75.02 C ATOM 363 C GLN A 19 1.787 -3.875 -20.395 1.00 42.14 C ATOM 364 O GLN A 19 2.167 -3.161 -21.323 1.00 65.52 O ATOM 365 CB GLN A 19 -0.646 -3.634 -19.867 1.00 2.53 C ATOM 366 CG GLN A 19 -2.056 -3.978 -20.318 1.00 21.30 C ATOM 367 CD GLN A 19 -3.109 -3.110 -19.658 1.00 3.11 C ATOM 368 OE1 GLN A 19 -2.789 -2.197 -18.896 1.00 45.35 O ATOM 369 NE2 GLN A 19 -4.374 -3.390 -19.947 1.00 71.20 N ATOM 0 H GLN A 19 -0.065 -5.811 -18.833 1.00 42.44 H new ATOM 0 HA GLN A 19 0.187 -4.777 -21.485 1.00 75.02 H new ATOM 0 HB2 GLN A 19 -0.602 -3.675 -18.779 1.00 2.53 H new ATOM 0 HB3 GLN A 19 -0.421 -2.607 -20.157 1.00 2.53 H new ATOM 0 HG2 GLN A 19 -2.125 -3.866 -21.400 1.00 21.30 H new ATOM 0 HG3 GLN A 19 -2.260 -5.025 -20.092 1.00 21.30 H new ATOM 0 HE21 GLN A 19 -4.594 -4.156 -20.584 1.00 71.20 H new ATOM 0 HE22 GLN A 19 -5.126 -2.839 -19.532 1.00 71.20 H new ATOM 378 N ALA A 20 2.517 -4.096 -19.307 1.00 32.31 N ATOM 379 CA ALA A 20 3.837 -3.501 -19.138 1.00 72.50 C ATOM 380 C ALA A 20 3.781 -1.986 -19.298 1.00 73.13 C ATOM 381 O ALA A 20 3.818 -1.246 -18.314 1.00 71.41 O ATOM 382 CB ALA A 20 4.818 -4.103 -20.133 1.00 21.41 C ATOM 0 H ALA A 20 2.216 -4.683 -18.529 1.00 32.31 H new ATOM 0 HA ALA A 20 4.181 -3.720 -18.127 1.00 72.50 H new ATOM 0 HB1 ALA A 20 5.800 -3.650 -19.996 1.00 21.41 H new ATOM 0 HB2 ALA A 20 4.889 -5.178 -19.969 1.00 21.41 H new ATOM 0 HB3 ALA A 20 4.469 -3.913 -21.148 1.00 21.41 H new